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 1yab_1_B DATA FIRST_RESID 68 DATA SEQUENCE SDKLELLLDI PLKVTVELGR TRMTLKRVLE MIHGSIIELD KLTGEPVDIL DATA SEQUENCE VNGKLIARGE VVVIDENFGV RITEIVSPKE RLELLNE 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.600 174.600 0.000 0.000 1.055 68 S CA 0.000 58.200 58.200 0.000 0.000 1.107 68 S CB 0.000 63.200 63.200 0.000 0.000 0.593 69 D N -0.398 120.002 120.400 0.000 0.000 2.945 69 D HA 0.506 5.147 4.640 0.000 0.000 0.369 69 D C -0.314 175.987 176.300 0.000 0.000 1.294 69 D CA -0.422 53.578 54.000 0.000 0.000 0.778 69 D CB 0.921 41.721 40.800 0.000 0.000 1.188 69 D HN 0.245 nan 8.370 nan 0.000 0.479 70 K N 0.062 120.462 120.400 0.000 0.000 2.372 70 K HA 0.395 4.715 4.320 0.000 0.000 0.200 70 K C 0.947 177.547 176.600 0.000 0.000 1.022 70 K CA 0.110 56.398 56.287 0.000 0.000 1.125 70 K CB 0.099 32.600 32.500 0.000 0.000 0.855 70 K HN 0.238 nan 8.250 nan 0.000 0.524 71 L N -0.290 120.933 121.223 0.000 0.000 2.202 71 L HA 0.032 4.372 4.340 0.000 0.000 0.205 71 L C 1.481 178.351 176.870 0.000 0.000 1.083 71 L CA 0.673 55.514 54.840 0.000 0.000 0.790 71 L CB 0.121 42.180 42.059 0.000 0.000 0.942 71 L HN 0.062 nan 8.230 nan 0.000 0.452 72 E N 0.093 120.293 120.200 0.000 0.000 2.110 72 E HA -0.234 4.116 4.350 0.000 0.000 0.193 72 E C 1.954 178.554 176.600 0.001 0.000 0.988 72 E CA 0.817 57.217 56.400 0.001 0.000 0.804 72 E CB -0.311 29.389 29.700 0.001 0.000 0.745 72 E HN 0.147 nan 8.360 nan 0.000 0.458 73 L N 0.047 121.271 121.223 0.001 0.000 2.386 73 L HA -0.242 4.099 4.340 0.000 0.000 0.220 73 L C 1.713 178.583 176.870 0.001 0.000 1.115 73 L CA 1.289 56.129 54.840 0.001 0.000 0.780 73 L CB -0.127 41.932 42.059 0.001 0.000 0.902 73 L HN 0.209 nan 8.230 nan 0.000 0.442 74 L N -2.410 118.814 121.223 0.001 0.000 2.145 74 L HA -0.114 4.226 4.340 0.000 0.000 0.201 74 L C 2.178 179.048 176.870 0.000 0.000 1.075 74 L CA 0.488 55.329 54.840 0.000 0.000 0.773 74 L CB -0.359 41.700 42.059 0.000 0.000 0.936 74 L HN 0.129 nan 8.230 nan 0.000 0.451 75 L N 0.225 121.449 121.223 0.000 0.000 2.357 75 L HA -0.257 4.083 4.340 0.000 0.000 0.220 75 L C 0.846 177.717 176.870 0.001 0.000 1.123 75 L CA 0.852 55.692 54.840 0.000 0.000 0.782 75 L CB -0.438 41.621 42.059 0.001 0.000 0.910 75 L HN 0.351 nan 8.230 nan 0.000 0.442 76 D N -0.665 119.736 120.400 0.001 0.000 2.368 76 D HA 0.163 4.803 4.640 0.000 0.000 0.218 76 D C 0.651 176.952 176.300 0.001 0.000 1.112 76 D CA -0.020 53.981 54.000 0.001 0.000 0.834 76 D CB 0.253 41.054 40.800 0.001 0.000 0.953 76 D HN 0.088 nan 8.370 nan 0.000 0.505 77 I N 3.091 123.662 120.570 0.001 0.000 2.683 77 I HA 0.043 4.213 4.170 0.000 0.000 0.286 77 I C -1.756 174.362 176.117 0.001 0.000 1.175 77 I CA -1.391 59.910 61.300 0.001 0.000 1.429 77 I CB -0.493 37.507 38.000 0.000 0.000 1.371 77 I HN -0.206 nan 8.210 nan 0.000 0.569 78 P HA 0.235 nan 4.420 nan 0.000 0.266 78 P C -0.713 176.587 177.300 0.001 0.000 1.215 78 P CA -0.005 63.096 63.100 0.002 0.000 0.763 78 P CB 0.819 32.520 31.700 0.002 0.000 0.806 79 L N 3.456 124.680 121.223 0.001 0.000 2.322 79 L HA 0.368 4.708 4.340 0.000 0.000 0.281 79 L C 0.849 177.719 176.870 -0.000 0.000 1.014 79 L CA -0.829 54.011 54.840 0.000 0.000 0.815 79 L CB 2.090 44.149 42.059 -0.001 0.000 1.247 79 L HN 0.272 nan 8.230 nan 0.000 0.421 80 K N 3.161 123.560 120.400 -0.001 0.000 2.273 80 K HA 0.323 4.643 4.320 0.000 0.000 0.287 80 K C -1.006 175.593 176.600 -0.003 0.000 1.089 80 K CA -0.354 55.933 56.287 -0.001 0.000 0.909 80 K CB 0.865 33.365 32.500 -0.001 0.000 1.123 80 K HN 0.302 nan 8.250 nan 0.000 0.473 81 V N 3.700 123.613 119.914 -0.003 0.000 2.439 81 V HA 0.231 4.351 4.120 0.000 0.000 0.282 81 V C 0.067 176.156 176.094 -0.008 0.000 1.039 81 V CA -0.490 61.806 62.300 -0.006 0.000 0.913 81 V CB 1.619 33.439 31.823 -0.005 0.000 0.983 81 V HN 0.698 nan 8.190 nan 0.000 0.460 82 T N 4.140 118.686 114.554 -0.013 0.000 2.829 82 T HA 0.578 4.928 4.350 0.000 0.000 0.280 82 T C -0.474 174.210 174.700 -0.028 0.000 0.999 82 T CA -0.461 61.628 62.100 -0.019 0.000 0.983 82 T CB 1.846 70.704 68.868 -0.017 0.000 0.968 82 T HN 0.314 nan 8.240 nan 0.000 0.446 83 V N 4.020 123.910 119.914 -0.040 0.000 2.370 83 V HA 0.446 4.566 4.120 0.000 0.000 0.283 83 V C 0.031 176.086 176.094 -0.066 0.000 1.023 83 V CA -0.748 61.518 62.300 -0.056 0.000 0.857 83 V CB 1.260 33.037 31.823 -0.077 0.000 0.985 83 V HN 0.975 nan 8.190 nan 0.000 0.443 84 E N 4.369 124.534 120.200 -0.058 0.000 2.277 84 E HA 0.520 4.870 4.350 0.000 0.000 0.266 84 E C 0.105 176.668 176.600 -0.063 0.000 0.901 84 E CA -0.870 55.496 56.400 -0.057 0.000 0.782 84 E CB 2.367 32.044 29.700 -0.039 0.000 1.228 84 E HN 0.312 nan 8.360 nan 0.000 0.424 85 L N 1.557 122.741 121.223 -0.065 0.000 2.121 85 L HA 0.351 4.692 4.340 0.000 0.000 0.200 85 L C 0.713 177.556 176.870 -0.045 0.000 1.077 85 L CA 2.070 56.870 54.840 -0.067 0.000 0.766 85 L CB -0.068 41.948 42.059 -0.071 0.000 0.931 85 L HN 0.815 nan 8.230 nan 0.000 0.452 86 G N -1.750 107.028 108.800 -0.035 0.000 2.846 86 G HA2 0.560 4.520 3.960 0.000 0.000 0.299 86 G HA3 0.560 4.520 3.960 0.000 0.000 0.299 86 G C -1.381 173.507 174.900 -0.021 0.000 1.242 86 G CA -0.687 44.398 45.100 -0.025 0.000 0.800 86 G HN 0.005 nan 8.290 nan 0.000 0.538 87 R N -0.495 119.996 120.500 -0.016 0.000 4.264 87 R HA 0.414 4.754 4.340 0.000 0.000 0.269 87 R C -1.496 174.799 176.300 -0.009 0.000 1.051 87 R CA -0.245 55.847 56.100 -0.013 0.000 1.332 87 R CB 1.347 31.639 30.300 -0.013 0.000 1.251 87 R HN 0.850 nan 8.270 nan 0.000 0.538 88 T N 1.433 115.982 114.554 -0.008 0.000 2.762 88 T HA 0.691 5.041 4.350 0.000 0.000 0.272 88 T C -1.093 173.605 174.700 -0.004 0.000 0.982 88 T CA -0.647 61.449 62.100 -0.005 0.000 1.013 88 T CB 1.171 70.036 68.868 -0.005 0.000 1.309 88 T HN 0.504 nan 8.240 nan 0.000 0.572 89 R N 1.591 122.089 120.500 -0.003 0.000 2.574 89 R HA 0.626 4.966 4.340 0.000 0.000 0.288 89 R C -0.875 175.424 176.300 -0.001 0.000 1.004 89 R CA -0.724 55.374 56.100 -0.002 0.000 0.895 89 R CB 1.890 32.189 30.300 -0.002 0.000 1.191 89 R HN 0.764 nan 8.270 nan 0.000 0.444 90 M N -0.826 118.774 119.600 -0.000 0.000 2.371 90 M HA 0.318 4.798 4.480 0.000 0.000 0.287 90 M C -0.057 176.243 176.300 0.001 0.000 1.149 90 M CA -0.994 54.306 55.300 0.001 0.000 0.929 90 M CB 2.151 34.752 32.600 0.002 0.000 1.683 90 M HN 0.524 nan 8.290 nan 0.000 0.470 91 T N 0.624 115.179 114.554 0.002 0.000 2.933 91 T HA 0.047 4.397 4.350 0.000 0.000 0.306 91 T C 0.888 175.589 174.700 0.002 0.000 1.045 91 T CA -0.138 61.963 62.100 0.002 0.000 1.143 91 T CB 0.608 69.477 68.868 0.002 0.000 1.003 91 T HN 0.776 nan 8.240 nan 0.000 0.540 92 L N 3.160 124.384 121.223 0.002 0.000 2.051 92 L HA -0.093 4.247 4.340 0.000 0.000 0.214 92 L C 2.609 179.482 176.870 0.003 0.000 1.076 92 L CA 2.149 56.990 54.840 0.003 0.000 0.758 92 L CB -0.836 41.224 42.059 0.002 0.000 0.890 92 L HN 0.851 nan 8.230 nan 0.000 0.433 93 K N -0.080 120.322 120.400 0.003 0.000 2.015 93 K HA -0.249 4.072 4.320 0.000 0.000 0.216 93 K C 2.309 178.912 176.600 0.004 0.000 1.052 93 K CA 2.150 58.439 56.287 0.003 0.000 0.937 93 K CB -0.294 32.208 32.500 0.003 0.000 0.719 93 K HN 0.419 nan 8.250 nan 0.000 0.446 94 R N 0.190 120.692 120.500 0.004 0.000 2.083 94 R HA -0.118 4.222 4.340 0.000 0.000 0.237 94 R C 2.223 178.527 176.300 0.007 0.000 1.137 94 R CA 1.473 57.577 56.100 0.005 0.000 0.951 94 R CB -0.687 29.615 30.300 0.004 0.000 0.851 94 R HN 0.233 nan 8.270 nan 0.000 0.434 95 V N 1.011 120.928 119.914 0.006 0.000 3.383 95 V HA -0.063 4.057 4.120 0.000 0.000 0.272 95 V C 1.411 177.511 176.094 0.009 0.000 1.181 95 V CA 1.259 63.564 62.300 0.008 0.000 1.171 95 V CB -0.222 31.605 31.823 0.006 0.000 0.800 95 V HN 0.242 nan 8.190 nan 0.000 0.515 96 L N -0.728 120.500 121.223 0.008 0.000 2.640 96 L HA 0.308 4.648 4.340 0.000 0.000 0.230 96 L C 2.107 178.982 176.870 0.009 0.000 1.123 96 L CA 0.473 55.318 54.840 0.008 0.000 0.900 96 L CB 0.201 42.264 42.059 0.006 0.000 1.146 96 L HN 0.315 nan 8.230 nan 0.000 0.484 97 E N -0.805 119.401 120.200 0.010 0.000 2.465 97 E HA 0.150 4.500 4.350 0.000 0.000 0.209 97 E C 0.498 177.108 176.600 0.016 0.000 0.951 97 E CA -0.276 56.130 56.400 0.011 0.000 0.997 97 E CB 0.508 30.213 29.700 0.009 0.000 1.025 97 E HN 0.251 nan 8.360 nan 0.000 0.500 98 M N 2.294 121.905 119.600 0.018 0.000 2.274 98 M HA -0.047 4.433 4.480 0.000 0.000 0.377 98 M C -0.048 176.275 176.300 0.038 0.000 1.428 98 M CA 0.876 56.191 55.300 0.025 0.000 0.907 98 M CB 0.058 32.672 32.600 0.023 0.000 1.974 98 M HN 0.075 nan 8.290 nan 0.000 0.479 99 I N -0.491 120.108 120.570 0.049 0.000 3.023 99 I HA 0.398 4.568 4.170 0.000 0.000 0.312 99 I C 0.197 176.394 176.117 0.134 0.000 1.056 99 I CA -1.220 60.128 61.300 0.080 0.000 1.033 99 I CB 1.111 39.147 38.000 0.060 0.000 1.233 99 I HN 0.455 nan 8.210 nan 0.000 0.462 100 H N 1.941 121.013 119.070 0.004 0.000 3.232 100 H HA -0.054 4.502 4.556 0.000 0.000 0.276 100 H C 1.156 176.487 175.328 0.004 0.000 0.882 100 H CA 1.513 57.563 56.048 0.004 0.000 1.415 100 H CB 0.278 30.042 29.762 0.004 0.000 1.405 100 H HN 1.052 nan 8.280 nan 0.000 0.543 101 G N 3.272 112.092 108.800 0.032 0.000 2.176 101 G HA2 -0.276 3.684 3.960 0.000 0.000 0.232 101 G HA3 -0.276 3.684 3.960 0.000 0.000 0.232 101 G C 0.204 175.115 174.900 0.018 0.000 0.986 101 G CA 0.127 45.238 45.100 0.019 0.000 0.643 101 G HN 0.585 nan 8.290 nan 0.000 0.522 102 S N -0.218 115.495 115.700 0.021 0.000 2.592 102 S HA 0.654 5.124 4.470 0.000 0.000 0.271 102 S C 0.093 174.697 174.600 0.006 0.000 1.326 102 S CA 0.120 58.330 58.200 0.016 0.000 1.024 102 S CB 1.312 64.524 63.200 0.020 0.000 0.921 102 S HN 0.388 nan 8.310 nan 0.000 0.527 103 I N 2.880 123.454 120.570 0.006 0.000 2.382 103 I HA 0.335 4.506 4.170 0.000 0.000 0.286 103 I C -0.778 175.340 176.117 0.002 0.000 1.002 103 I CA -0.174 61.127 61.300 0.002 0.000 1.135 103 I CB 1.147 39.148 38.000 0.002 0.000 1.288 103 I HN 0.381 nan 8.210 nan 0.000 0.448 104 I N 5.654 126.224 120.570 0.000 0.000 2.336 104 I HA 0.346 4.516 4.170 0.000 0.000 0.292 104 I C 0.319 176.435 176.117 -0.002 0.000 0.991 104 I CA -0.585 60.715 61.300 -0.000 0.000 1.227 104 I CB 1.320 39.320 38.000 -0.000 0.000 1.366 104 I HN 0.628 nan 8.210 nan 0.000 0.466 105 E N 6.690 126.889 120.200 -0.001 0.000 2.204 105 E HA 0.644 4.994 4.350 0.000 0.000 0.276 105 E C -1.597 175.000 176.600 -0.004 0.000 0.974 105 E CA -0.636 55.762 56.400 -0.003 0.000 0.815 105 E CB 1.558 31.257 29.700 -0.002 0.000 1.119 105 E HN 0.443 nan 8.360 nan 0.000 0.393 106 L N 1.203 122.423 121.223 -0.006 0.000 2.371 106 L HA 0.455 4.796 4.340 0.000 0.000 0.262 106 L C 0.696 177.561 176.870 -0.008 0.000 1.006 106 L CA -0.742 54.093 54.840 -0.007 0.000 0.818 106 L CB 1.085 43.138 42.059 -0.010 0.000 1.354 106 L HN 0.601 nan 8.230 nan 0.000 0.415 107 D N 0.091 120.486 120.400 -0.008 0.000 2.248 107 D HA -0.296 4.345 4.640 0.000 0.000 0.191 107 D C 0.716 177.011 176.300 -0.009 0.000 1.013 107 D CA 1.756 55.752 54.000 -0.008 0.000 0.883 107 D CB -0.100 40.695 40.800 -0.009 0.000 0.915 107 D HN 0.518 nan 8.370 nan 0.000 0.448 108 K N 0.391 120.784 120.400 -0.012 0.000 2.416 108 K HA 0.108 4.428 4.320 0.000 0.000 0.283 108 K C -0.248 176.345 176.600 -0.011 0.000 1.037 108 K CA -0.351 55.928 56.287 -0.013 0.000 0.995 108 K CB 0.312 32.801 32.500 -0.018 0.000 0.938 108 K HN 0.131 nan 8.250 nan 0.000 0.475 109 L N 3.655 124.872 121.223 -0.010 0.000 2.473 109 L HA 0.018 4.358 4.340 0.000 0.000 0.268 109 L C 1.302 178.167 176.870 -0.008 0.000 1.215 109 L CA 0.675 55.511 54.840 -0.008 0.000 0.823 109 L CB 0.687 42.742 42.059 -0.006 0.000 1.099 109 L HN 0.853 nan 8.230 nan 0.000 0.483 110 T N 1.660 116.210 114.554 -0.006 0.000 2.777 110 T HA -0.088 4.262 4.350 0.000 0.000 0.266 110 T C 1.607 176.304 174.700 -0.005 0.000 1.040 110 T CA 1.279 63.376 62.100 -0.005 0.000 1.141 110 T CB -0.110 68.757 68.868 -0.002 0.000 0.868 110 T HN 0.873 nan 8.240 nan 0.000 0.444 111 G N 1.165 109.963 108.800 -0.005 0.000 2.443 111 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 111 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 111 G C 0.513 175.409 174.900 -0.007 0.000 1.131 111 G CA 0.097 45.194 45.100 -0.004 0.000 0.775 111 G HN 0.454 nan 8.290 nan 0.000 0.547 112 E N 1.213 121.407 120.200 -0.009 0.000 2.384 112 E HA 0.194 4.544 4.350 0.000 0.000 0.266 112 E C -2.178 174.414 176.600 -0.014 0.000 1.012 112 E CA -1.544 54.850 56.400 -0.011 0.000 0.901 112 E CB 0.638 30.331 29.700 -0.011 0.000 0.967 112 E HN 0.093 nan 8.360 nan 0.000 0.435 113 P HA -0.085 nan 4.420 nan 0.000 0.265 113 P C -0.681 176.604 177.300 -0.024 0.000 1.187 113 P CA 0.049 63.139 63.100 -0.018 0.000 0.766 113 P CB 0.488 32.180 31.700 -0.014 0.000 0.820 114 V N 3.311 123.206 119.914 -0.032 0.000 2.649 114 V HA 0.175 4.295 4.120 0.000 0.000 0.292 114 V C -0.309 175.763 176.094 -0.038 0.000 1.055 114 V CA -0.293 61.982 62.300 -0.042 0.000 1.023 114 V CB 0.819 32.604 31.823 -0.063 0.000 0.992 114 V HN 0.600 nan 8.190 nan 0.000 0.480 115 D N 5.666 126.044 120.400 -0.036 0.000 2.193 115 D HA 0.460 5.100 4.640 0.000 0.000 0.249 115 D C -0.555 175.726 176.300 -0.032 0.000 1.034 115 D CA -0.300 53.682 54.000 -0.029 0.000 0.902 115 D CB 1.317 42.103 40.800 -0.023 0.000 1.182 115 D HN 0.369 nan 8.370 nan 0.000 0.436 116 I N 0.772 121.327 120.570 -0.025 0.000 2.362 116 I HA 0.288 4.458 4.170 0.000 0.000 0.289 116 I C -0.560 175.546 176.117 -0.018 0.000 0.994 116 I CA -0.960 60.325 61.300 -0.024 0.000 1.158 116 I CB 0.961 38.949 38.000 -0.020 0.000 1.315 116 I HN 0.182 nan 8.210 nan 0.000 0.451 117 L N 5.961 127.174 121.223 -0.018 0.000 2.346 117 L HA 0.786 5.126 4.340 0.000 0.000 0.274 117 L C -0.589 176.275 176.870 -0.011 0.000 1.007 117 L CA -1.065 53.767 54.840 -0.013 0.000 0.818 117 L CB 1.619 43.670 42.059 -0.013 0.000 1.284 117 L HN 0.165 nan 8.230 nan 0.000 0.424 118 V N 2.135 122.044 119.914 -0.008 0.000 2.417 118 V HA 0.317 4.438 4.120 0.000 0.000 0.291 118 V C 0.073 176.163 176.094 -0.005 0.000 1.024 118 V CA -0.582 61.714 62.300 -0.006 0.000 0.861 118 V CB 1.210 33.030 31.823 -0.005 0.000 0.985 118 V HN 0.901 nan 8.190 nan 0.000 0.436 119 N N 3.974 122.671 118.700 -0.005 0.000 2.708 119 N HA -0.220 4.520 4.740 0.000 0.000 0.251 119 N C 1.214 176.721 175.510 -0.005 0.000 1.017 119 N CA 1.509 54.557 53.050 -0.004 0.000 0.742 119 N CB -1.000 37.486 38.487 -0.003 0.000 0.943 119 N HN 1.500 nan 8.380 nan 0.000 0.539 120 G N -1.356 107.440 108.800 -0.006 0.000 2.168 120 G HA2 -0.349 3.611 3.960 0.000 0.000 0.257 120 G HA3 -0.349 3.611 3.960 0.000 0.000 0.257 120 G C -0.134 174.762 174.900 -0.007 0.000 0.997 120 G CA 0.707 45.803 45.100 -0.007 0.000 0.708 120 G HN 0.436 nan 8.290 nan 0.000 0.520 121 K N 0.295 120.691 120.400 -0.007 0.000 2.389 121 K HA 0.398 4.719 4.320 0.000 0.000 0.261 121 K C 0.004 176.600 176.600 -0.008 0.000 1.014 121 K CA -1.088 55.195 56.287 -0.006 0.000 0.920 121 K CB 2.033 34.530 32.500 -0.005 0.000 1.149 121 K HN 0.257 nan 8.250 nan 0.000 0.444 122 L N 5.549 126.767 121.223 -0.008 0.000 2.638 122 L HA 0.043 4.383 4.340 0.000 0.000 0.273 122 L C 0.420 177.285 176.870 -0.009 0.000 1.147 122 L CA 0.560 55.394 54.840 -0.010 0.000 0.941 122 L CB -0.450 41.603 42.059 -0.010 0.000 1.251 122 L HN 0.682 nan 8.230 nan 0.000 0.479 123 I N 2.745 123.310 120.570 -0.009 0.000 4.240 123 I HA 0.848 5.018 4.170 0.000 0.000 0.331 123 I C 0.216 176.329 176.117 -0.008 0.000 1.381 123 I CA 0.407 61.703 61.300 -0.008 0.000 1.136 123 I CB 0.216 38.212 38.000 -0.006 0.000 1.137 123 I HN 0.672 nan 8.210 nan 0.000 0.411 124 A N 0.547 123.361 122.820 -0.010 0.000 2.583 124 A HA 0.822 5.143 4.320 0.000 0.000 0.292 124 A C -1.170 176.406 177.584 -0.013 0.000 1.045 124 A CA -0.875 51.156 52.037 -0.010 0.000 0.672 124 A CB 1.082 20.077 19.000 -0.009 0.000 1.283 124 A HN 0.216 nan 8.150 nan 0.000 0.419 125 R N -0.467 120.025 120.500 -0.013 0.000 2.854 125 R HA 0.810 5.150 4.340 0.000 0.000 0.271 125 R C 0.074 176.365 176.300 -0.015 0.000 0.994 125 R CA -0.329 55.762 56.100 -0.016 0.000 0.945 125 R CB 2.494 32.785 30.300 -0.015 0.000 1.194 125 R HN 1.380 nan 8.270 nan 0.000 0.476 126 G N 0.174 108.963 108.800 -0.019 0.000 2.645 126 G HA2 0.307 4.268 3.960 0.000 0.000 0.292 126 G HA3 0.307 4.268 3.960 0.000 0.000 0.292 126 G C -1.478 173.411 174.900 -0.019 0.000 1.415 126 G CA -0.498 44.592 45.100 -0.016 0.000 0.785 126 G HN 0.282 nan 8.290 nan 0.000 0.483 127 E N -0.111 120.081 120.200 -0.013 0.000 2.204 127 E HA 0.449 4.800 4.350 0.000 0.000 0.276 127 E C -0.138 176.455 176.600 -0.013 0.000 0.974 127 E CA -0.566 55.827 56.400 -0.011 0.000 0.815 127 E CB 2.311 32.010 29.700 -0.001 0.000 1.119 127 E HN 0.202 nan 8.360 nan 0.000 0.393 128 V N 3.474 123.375 119.914 -0.021 0.000 2.585 128 V HA 0.087 4.207 4.120 0.000 0.000 0.296 128 V C 0.549 176.666 176.094 0.038 0.000 1.035 128 V CA -0.019 62.269 62.300 -0.021 0.000 1.084 128 V CB 0.680 32.468 31.823 -0.058 0.000 0.953 128 V HN 0.446 nan 8.190 nan 0.000 0.483 129 V N 3.636 123.591 119.914 0.068 0.000 3.126 129 V HA 0.781 4.901 4.120 0.000 0.000 0.314 129 V C -0.609 175.580 176.094 0.160 0.000 1.138 129 V CA -0.863 61.492 62.300 0.092 0.000 1.034 129 V CB 2.278 34.135 31.823 0.057 0.000 1.075 129 V HN 0.382 nan 8.190 nan 0.000 0.442 130 V N 2.151 122.136 119.914 0.118 0.000 2.378 130 V HA 0.475 4.595 4.120 0.000 0.000 0.288 130 V C -0.405 175.718 176.094 0.049 0.000 1.016 130 V CA -0.107 62.252 62.300 0.098 0.000 0.840 130 V CB 1.136 32.979 31.823 0.033 0.000 0.994 130 V HN 0.742 nan 8.190 nan 0.000 0.431 131 I N 6.096 126.697 120.570 0.051 0.000 2.257 131 I HA 0.239 4.409 4.170 0.000 0.000 0.290 131 I C 0.945 177.067 176.117 0.008 0.000 1.137 131 I CA 0.164 61.481 61.300 0.028 0.000 1.255 131 I CB -0.378 37.643 38.000 0.035 0.000 1.485 131 I HN 0.926 nan 8.210 nan 0.000 0.534 132 D N 2.689 123.085 120.400 -0.007 0.000 4.578 132 D HA -0.399 4.241 4.640 0.000 0.000 0.244 132 D C 1.190 177.460 176.300 -0.049 0.000 0.702 132 D CA 1.947 55.933 54.000 -0.024 0.000 1.778 132 D CB -0.578 40.213 40.800 -0.016 0.000 1.050 132 D HN 0.392 nan 8.370 nan 0.000 0.397 133 E N 0.949 121.123 120.200 -0.043 0.000 2.042 133 E HA 0.089 4.439 4.350 0.000 0.000 0.189 133 E C 0.468 177.006 176.600 -0.104 0.000 0.974 133 E CA 0.714 57.075 56.400 -0.066 0.000 0.806 133 E CB -0.307 29.370 29.700 -0.038 0.000 0.769 133 E HN 0.635 nan 8.360 nan 0.000 0.451 134 N N 0.595 119.269 118.700 -0.043 0.000 2.456 134 N HA 0.208 4.949 4.740 0.000 0.000 0.296 134 N C -0.191 175.364 175.510 0.074 0.000 1.102 134 N CA -0.426 52.637 53.050 0.023 0.000 0.924 134 N CB 1.534 40.072 38.487 0.085 0.000 1.186 134 N HN 0.041 nan 8.380 nan 0.000 0.492 135 F N -0.397 119.551 119.950 -0.002 0.000 2.347 135 F HA -0.223 4.304 4.527 0.000 0.000 0.381 135 F C 0.724 176.522 175.800 -0.002 0.000 1.130 135 F CA -0.495 57.504 58.000 -0.003 0.000 1.275 135 F CB -0.821 38.177 39.000 -0.003 0.000 1.857 135 F HN 0.750 nan 8.300 nan 0.000 0.781 136 G N 1.048 109.965 108.800 0.195 0.000 2.949 136 G HA2 0.791 4.752 3.960 0.000 0.000 0.285 136 G HA3 0.791 4.752 3.960 0.000 0.000 0.285 136 G C -1.359 173.563 174.900 0.036 0.000 1.395 136 G CA -0.683 44.467 45.100 0.082 0.000 0.901 136 G HN 0.293 nan 8.290 nan 0.000 0.519 137 V N 0.092 120.014 119.914 0.014 0.000 2.623 137 V HA 0.533 4.653 4.120 0.000 0.000 0.304 137 V C -0.093 176.003 176.094 0.004 0.000 1.054 137 V CA -0.889 61.409 62.300 -0.003 0.000 0.882 137 V CB 1.709 33.519 31.823 -0.021 0.000 1.002 137 V HN 0.757 nan 8.190 nan 0.000 0.424 138 R N 3.451 123.954 120.500 0.005 0.000 2.265 138 R HA 0.555 4.895 4.340 0.000 0.000 0.314 138 R C -0.735 175.564 176.300 -0.001 0.000 1.053 138 R CA -0.537 55.566 56.100 0.005 0.000 0.931 138 R CB 0.761 31.065 30.300 0.007 0.000 1.024 138 R HN 0.696 nan 8.270 nan 0.000 0.457 139 I N 4.359 124.928 120.570 -0.002 0.000 2.347 139 I HA -0.016 4.154 4.170 0.000 0.000 0.294 139 I C 1.403 177.518 176.117 -0.004 0.000 1.090 139 I CA 0.060 61.357 61.300 -0.005 0.000 1.314 139 I CB 1.556 39.553 38.000 -0.004 0.000 1.423 139 I HN 0.737 nan 8.210 nan 0.000 0.503 140 T N 5.219 119.770 114.554 -0.006 0.000 2.701 140 T HA -0.090 4.261 4.350 0.000 0.000 0.263 140 T C 0.245 174.942 174.700 -0.004 0.000 1.040 140 T CA 1.247 63.344 62.100 -0.005 0.000 1.147 140 T CB -0.084 68.780 68.868 -0.006 0.000 0.865 140 T HN 0.718 nan 8.240 nan 0.000 0.426 141 E N -0.549 119.648 120.200 -0.006 0.000 2.343 141 E HA 0.730 5.080 4.350 0.000 0.000 0.278 141 E C -1.278 175.319 176.600 -0.006 0.000 0.910 141 E CA -0.689 55.708 56.400 -0.005 0.000 0.757 141 E CB 2.285 31.982 29.700 -0.005 0.000 1.218 141 E HN 0.204 nan 8.360 nan 0.000 0.435 142 I N 1.520 122.087 120.570 -0.005 0.000 2.894 142 I HA 0.397 4.568 4.170 0.000 0.000 0.302 142 I C -0.900 175.214 176.117 -0.004 0.000 1.188 142 I CA -1.383 59.914 61.300 -0.005 0.000 1.014 142 I CB 2.051 40.048 38.000 -0.004 0.000 1.242 142 I HN 0.498 nan 8.210 nan 0.000 0.430 143 V N 4.143 124.055 119.914 -0.004 0.000 3.096 143 V HA 0.127 4.247 4.120 0.000 0.000 0.306 143 V C 0.585 176.678 176.094 -0.003 0.000 1.088 143 V CA 0.159 62.457 62.300 -0.004 0.000 1.129 143 V CB 1.635 33.456 31.823 -0.004 0.000 1.014 143 V HN 0.860 nan 8.190 nan 0.000 0.486 144 S N 5.621 121.319 115.700 -0.003 0.000 2.603 144 S HA 0.265 4.735 4.470 0.000 0.000 0.268 144 S C -1.214 173.384 174.600 -0.002 0.000 1.317 144 S CA -0.705 57.494 58.200 -0.002 0.000 1.012 144 S CB 1.136 64.335 63.200 -0.002 0.000 0.926 144 S HN 0.634 nan 8.310 nan 0.000 0.539 145 P HA -0.207 nan 4.420 nan 0.000 0.216 145 P C 1.412 178.711 177.300 -0.001 0.000 1.150 145 P CA 1.511 64.610 63.100 -0.001 0.000 0.837 145 P CB -0.109 31.591 31.700 -0.001 0.000 0.786 146 K N 1.566 121.965 120.400 -0.001 0.000 2.002 146 K HA -0.175 4.145 4.320 0.000 0.000 0.209 146 K C 1.781 178.380 176.600 -0.002 0.000 1.048 146 K CA 1.913 58.199 56.287 -0.001 0.000 0.930 146 K CB -0.693 31.806 32.500 -0.001 0.000 0.714 146 K HN 0.195 nan 8.250 nan 0.000 0.438 147 E N 0.359 120.558 120.200 -0.002 0.000 2.427 147 E HA -0.030 4.320 4.350 0.000 0.000 0.196 147 E C 2.069 178.667 176.600 -0.002 0.000 1.028 147 E CA 0.091 56.490 56.400 -0.002 0.000 0.864 147 E CB -0.031 29.667 29.700 -0.002 0.000 0.813 147 E HN 0.300 nan 8.360 nan 0.000 0.514 148 R N 0.664 121.162 120.500 -0.002 0.000 2.081 148 R HA -0.013 4.327 4.340 0.000 0.000 0.235 148 R C 2.219 178.518 176.300 -0.002 0.000 1.131 148 R CA 1.132 57.230 56.100 -0.003 0.000 0.960 148 R CB -0.248 30.051 30.300 -0.002 0.000 0.856 148 R HN 0.224 nan 8.270 nan 0.000 0.436 149 L N 0.261 121.483 121.223 -0.002 0.000 2.217 149 L HA -0.115 4.225 4.340 0.000 0.000 0.211 149 L C 1.996 178.865 176.870 -0.002 0.000 1.107 149 L CA 0.811 55.650 54.840 -0.002 0.000 0.783 149 L CB -0.082 41.976 42.059 -0.001 0.000 0.919 149 L HN 0.175 nan 8.230 nan 0.000 0.442 150 E N 0.141 120.340 120.200 -0.002 0.000 1.993 150 E HA -0.235 4.115 4.350 0.000 0.000 0.198 150 E C 1.955 178.554 176.600 -0.002 0.000 0.999 150 E CA 1.324 57.723 56.400 -0.002 0.000 0.850 150 E CB -0.261 29.437 29.700 -0.002 0.000 0.796 150 E HN 0.123 nan 8.360 nan 0.000 0.482 151 L N 0.762 121.984 121.223 -0.003 0.000 2.211 151 L HA -0.240 4.100 4.340 0.000 0.000 0.216 151 L C 2.060 178.928 176.870 -0.003 0.000 1.092 151 L CA 1.039 55.877 54.840 -0.003 0.000 0.767 151 L CB -0.584 41.472 42.059 -0.004 0.000 0.894 151 L HN 0.297 nan 8.230 nan 0.000 0.437 152 L N -0.872 120.350 121.223 -0.003 0.000 1.913 152 L HA -0.049 4.291 4.340 0.000 0.000 0.215 152 L C 0.369 177.238 176.870 -0.002 0.000 1.117 152 L CA 1.192 56.031 54.840 -0.002 0.000 0.798 152 L CB -0.262 41.795 42.059 -0.002 0.000 0.893 152 L HN 0.268 nan 8.230 nan 0.000 0.440 153 N N 0.167 118.866 118.700 -0.002 0.000 2.629 153 N HA 0.152 4.892 4.740 0.000 0.000 0.277 153 N C -0.698 174.811 175.510 -0.001 0.000 1.188 153 N CA -0.438 52.612 53.050 -0.001 0.000 0.835 153 N CB 1.788 40.274 38.487 -0.001 0.000 1.420 153 N HN 0.377 nan 8.380 nan 0.000 0.542 154 E N 0.000 120.199 120.200 -0.001 0.000 2.725 154 E HA 0.000 4.350 4.350 0.000 0.000 0.291 154 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 154 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440