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 1o6a_1_B DATA FIRST_RESID 74 DATA SEQUENCE LLDIPLKVTV ELGRTRXTLK RVLEXIHGSI IELDKLTGEP VDILVNGKLI DATA SEQUENCE ARGEVVVIDE NFGVRITEIV SPKERLELLN E 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 74 L HA 0.000 nan 4.340 nan 0.000 0.249 74 L C 0.000 176.871 176.870 0.001 0.000 1.165 74 L CA 0.000 54.841 54.840 0.001 0.000 0.813 74 L CB 0.000 42.060 42.059 0.001 0.000 0.961 75 L N 0.410 121.634 121.223 0.001 0.000 2.362 75 L HA -0.123 4.217 4.340 -0.001 0.000 0.219 75 L C 1.443 178.314 176.870 0.002 0.000 1.134 75 L CA 1.240 56.081 54.840 0.001 0.000 0.807 75 L CB -0.148 41.911 42.059 0.001 0.000 0.927 75 L HN 0.204 nan 8.230 nan 0.000 0.447 76 D N -0.433 119.968 120.400 0.002 0.000 2.349 76 D HA 0.165 4.804 4.640 -0.001 0.000 0.214 76 D C 0.854 177.155 176.300 0.002 0.000 1.063 76 D CA -0.002 53.999 54.000 0.002 0.000 0.847 76 D CB 0.312 41.113 40.800 0.002 0.000 0.933 76 D HN 0.089 nan 8.370 nan 0.000 0.513 77 I N 2.684 123.255 120.570 0.002 0.000 2.662 77 I HA 0.015 4.185 4.170 -0.001 0.000 0.285 77 I C -1.847 174.271 176.117 0.002 0.000 1.161 77 I CA -1.102 60.199 61.300 0.002 0.000 1.415 77 I CB 0.338 38.339 38.000 0.002 0.000 1.385 77 I HN -0.181 nan 8.210 nan 0.000 0.552 78 P HA 0.355 nan 4.420 nan 0.000 0.281 78 P C -0.915 176.387 177.300 0.003 0.000 1.252 78 P CA -0.206 62.896 63.100 0.003 0.000 0.778 78 P CB 0.680 32.382 31.700 0.003 0.000 0.895 79 L N 2.634 123.859 121.223 0.003 0.000 2.342 79 L HA 0.481 4.821 4.340 -0.001 0.000 0.271 79 L C 0.428 177.300 176.870 0.003 0.000 1.008 79 L CA -1.030 53.812 54.840 0.003 0.000 0.818 79 L CB 1.820 43.880 42.059 0.003 0.000 1.296 79 L HN 0.177 nan 8.230 nan 0.000 0.427 80 K N 2.052 122.454 120.400 0.003 0.000 2.276 80 K HA 0.446 4.765 4.320 -0.001 0.000 0.285 80 K C -0.958 175.644 176.600 0.003 0.000 1.062 80 K CA -0.438 55.851 56.287 0.003 0.000 0.918 80 K CB 1.617 34.118 32.500 0.002 0.000 1.055 80 K HN 0.247 nan 8.250 nan 0.000 0.477 81 V N 2.864 122.781 119.914 0.005 0.000 2.435 81 V HA 0.314 4.434 4.120 -0.001 0.000 0.290 81 V C 0.091 176.187 176.094 0.004 0.000 1.030 81 V CA -0.739 61.563 62.300 0.005 0.000 0.881 81 V CB 1.538 33.366 31.823 0.007 0.000 0.983 81 V HN 0.928 nan 8.190 nan 0.000 0.445 82 T N 1.511 116.066 114.554 0.001 0.000 2.861 82 T HA 0.753 5.103 4.350 -0.001 0.000 0.287 82 T C -0.901 173.796 174.700 -0.005 0.000 1.003 82 T CA -0.718 61.381 62.100 -0.002 0.000 0.977 82 T CB 1.722 70.588 68.868 -0.005 0.000 0.996 82 T HN 0.268 nan 8.240 nan 0.000 0.448 83 V N 3.046 122.955 119.914 -0.009 0.000 2.384 83 V HA 0.445 4.564 4.120 -0.001 0.000 0.287 83 V C -0.014 176.064 176.094 -0.027 0.000 1.020 83 V CA -0.666 61.625 62.300 -0.015 0.000 0.850 83 V CB 1.206 33.021 31.823 -0.013 0.000 0.987 83 V HN 0.949 nan 8.190 nan 0.000 0.436 84 E N 3.864 124.049 120.200 -0.026 0.000 2.179 84 E HA 0.419 4.768 4.350 -0.001 0.000 0.275 84 E C 0.252 176.830 176.600 -0.036 0.000 0.945 84 E CA -0.581 55.800 56.400 -0.031 0.000 0.792 84 E CB 2.303 31.989 29.700 -0.023 0.000 1.125 84 E HN 0.545 nan 8.360 nan 0.000 0.397 85 L N 1.535 122.731 121.223 -0.046 0.000 2.341 85 L HA 0.231 4.571 4.340 -0.001 0.000 0.214 85 L C 1.028 177.878 176.870 -0.034 0.000 1.115 85 L CA 0.328 55.140 54.840 -0.047 0.000 0.820 85 L CB -0.051 41.970 42.059 -0.063 0.000 0.944 85 L HN 0.675 nan 8.230 nan 0.000 0.452 86 G N -0.317 108.466 108.800 -0.030 0.000 2.320 86 G HA2 0.320 4.280 3.960 -0.001 0.000 0.297 86 G HA3 0.320 4.280 3.960 -0.001 0.000 0.297 86 G C -1.536 173.351 174.900 -0.022 0.000 1.344 86 G CA -0.929 44.157 45.100 -0.023 0.000 0.851 86 G HN -0.054 nan 8.290 nan 0.000 0.567 87 R N -1.198 119.291 120.500 -0.018 0.000 2.836 87 R HA 0.883 5.223 4.340 -0.001 0.000 0.269 87 R C -0.748 175.543 176.300 -0.015 0.000 1.010 87 R CA -0.670 55.420 56.100 -0.016 0.000 0.930 87 R CB 2.339 32.631 30.300 -0.014 0.000 1.218 87 R HN 0.770 nan 8.270 nan 0.000 0.473 88 T N -0.434 114.112 114.554 -0.014 0.000 2.665 88 T HA 0.529 4.878 4.350 -0.001 0.000 0.303 88 T C -1.421 173.272 174.700 -0.012 0.000 1.334 88 T CA -0.671 61.422 62.100 -0.013 0.000 1.011 88 T CB 1.516 70.376 68.868 -0.013 0.000 1.573 88 T HN 0.553 nan 8.240 nan 0.000 0.492 92 L N 1.619 122.837 121.223 -0.007 0.000 2.081 92 L HA 0.100 4.440 4.340 -0.001 0.000 0.212 92 L C 2.584 179.450 176.870 -0.008 0.000 1.080 92 L CA 2.397 57.232 54.840 -0.008 0.000 0.754 92 L CB -0.774 41.281 42.059 -0.006 0.000 0.893 92 L HN 0.892 nan 8.230 nan 0.000 0.433 93 K N -0.591 119.805 120.400 -0.006 0.000 2.044 93 K HA -0.278 4.042 4.320 -0.001 0.000 0.210 93 K C 2.451 179.047 176.600 -0.007 0.000 1.049 93 K CA 1.944 58.227 56.287 -0.006 0.000 0.927 93 K CB -0.255 32.242 32.500 -0.005 0.000 0.713 93 K HN 0.328 nan 8.250 nan 0.000 0.443 94 R N 0.255 120.750 120.500 -0.008 0.000 2.081 94 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 94 R C 2.111 178.403 176.300 -0.013 0.000 1.131 94 R CA 1.471 57.565 56.100 -0.010 0.000 0.960 94 R CB -0.184 30.110 30.300 -0.010 0.000 0.856 94 R HN 0.084 nan 8.270 nan 0.000 0.436 95 V N 1.402 121.307 119.914 -0.014 0.000 2.332 95 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 95 V C 2.249 178.332 176.094 -0.019 0.000 1.055 95 V CA 1.708 63.997 62.300 -0.018 0.000 1.038 95 V CB -0.337 31.476 31.823 -0.016 0.000 0.651 95 V HN 0.371 nan 8.190 nan 0.000 0.450 96 L N -0.938 120.277 121.223 -0.014 0.000 2.291 96 L HA 0.005 4.344 4.340 -0.001 0.000 0.214 96 L C 1.295 178.159 176.870 -0.011 0.000 1.120 96 L CA 0.688 55.521 54.840 -0.012 0.000 0.799 96 L CB -0.299 41.756 42.059 -0.008 0.000 0.925 96 L HN 0.421 nan 8.230 nan 0.000 0.446 100 H N 1.729 120.798 119.070 -0.001 0.000 3.125 100 H HA 0.409 4.964 4.556 -0.001 0.000 0.310 100 H C 1.149 176.477 175.328 -0.001 0.000 0.980 100 H CA 2.141 58.188 56.048 -0.000 0.000 1.422 100 H CB 0.386 30.148 29.762 0.001 0.000 1.432 100 H HN 1.074 nan 8.280 nan 0.000 0.577 101 G N 2.117 110.965 108.800 0.080 0.000 2.234 101 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.235 101 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.235 101 G C 0.544 175.456 174.900 0.019 0.000 0.997 101 G CA 0.061 45.190 45.100 0.048 0.000 0.623 101 G HN 0.664 nan 8.290 nan 0.000 0.514 102 S N 0.245 115.947 115.700 0.004 0.000 2.566 102 S HA 0.501 4.970 4.470 -0.001 0.000 0.280 102 S C 0.429 175.023 174.600 -0.011 0.000 1.343 102 S CA 0.388 58.584 58.200 -0.007 0.000 1.036 102 S CB 0.859 64.047 63.200 -0.020 0.000 0.866 102 S HN 0.429 nan 8.310 nan 0.000 0.526 103 I N 2.401 122.965 120.570 -0.009 0.000 2.474 103 I HA 0.446 4.615 4.170 -0.001 0.000 0.294 103 I C -0.644 175.465 176.117 -0.014 0.000 1.005 103 I CA -0.400 60.894 61.300 -0.011 0.000 1.113 103 I CB 1.442 39.438 38.000 -0.006 0.000 1.289 103 I HN 0.443 nan 8.210 nan 0.000 0.436 104 I N 5.717 126.277 120.570 -0.017 0.000 2.362 104 I HA 0.286 4.455 4.170 -0.001 0.000 0.289 104 I C -0.323 175.784 176.117 -0.016 0.000 0.994 104 I CA -0.576 60.714 61.300 -0.018 0.000 1.158 104 I CB 1.410 39.397 38.000 -0.022 0.000 1.315 104 I HN 0.527 nan 8.210 nan 0.000 0.451 105 E N 6.705 126.896 120.200 -0.014 0.000 2.283 105 E HA 0.536 4.886 4.350 -0.001 0.000 0.278 105 E C -0.890 175.701 176.600 -0.014 0.000 1.027 105 E CA -0.511 55.881 56.400 -0.013 0.000 0.843 105 E CB 1.706 31.399 29.700 -0.010 0.000 1.062 105 E HN 0.423 nan 8.360 nan 0.000 0.401 106 L N 1.688 122.902 121.223 -0.015 0.000 2.331 106 L HA 0.242 4.582 4.340 -0.001 0.000 0.268 106 L C 0.983 177.845 176.870 -0.013 0.000 1.015 106 L CA -0.810 54.021 54.840 -0.016 0.000 0.807 106 L CB 0.877 42.924 42.059 -0.019 0.000 1.293 106 L HN 0.605 nan 8.230 nan 0.000 0.451 107 D N -0.836 119.556 120.400 -0.013 0.000 2.349 107 D HA -0.069 4.570 4.640 -0.001 0.000 0.224 107 D C 0.369 176.663 176.300 -0.011 0.000 1.029 107 D CA 0.330 54.324 54.000 -0.011 0.000 0.879 107 D CB 0.065 40.859 40.800 -0.010 0.000 0.906 107 D HN 0.285 nan 8.370 nan 0.000 0.528 108 K N 0.599 120.991 120.400 -0.013 0.000 2.172 108 K HA 0.357 4.677 4.320 -0.001 0.000 0.276 108 K C -0.329 176.264 176.600 -0.011 0.000 1.013 108 K CA -0.680 55.600 56.287 -0.013 0.000 0.913 108 K CB 0.970 33.461 32.500 -0.016 0.000 1.055 108 K HN -0.005 nan 8.250 nan 0.000 0.461 109 L N 2.864 124.082 121.223 -0.009 0.000 2.399 109 L HA 0.154 4.493 4.340 -0.001 0.000 0.266 109 L C 1.817 178.682 176.870 -0.008 0.000 1.114 109 L CA -0.376 54.459 54.840 -0.008 0.000 0.804 109 L CB 1.395 43.450 42.059 -0.006 0.000 1.146 109 L HN 0.899 nan 8.230 nan 0.000 0.451 110 T N -2.588 111.962 114.554 -0.007 0.000 2.962 110 T HA -0.095 4.255 4.350 -0.001 0.000 0.270 110 T C 1.477 176.173 174.700 -0.005 0.000 1.088 110 T CA 0.865 62.961 62.100 -0.007 0.000 1.127 110 T CB -0.343 68.522 68.868 -0.006 0.000 0.883 110 T HN 0.807 nan 8.240 nan 0.000 0.493 111 G N 0.639 109.436 108.800 -0.004 0.000 2.880 111 G HA2 0.153 4.112 3.960 -0.001 0.000 0.209 111 G HA3 0.153 4.112 3.960 -0.001 0.000 0.209 111 G C 0.375 175.273 174.900 -0.003 0.000 1.157 111 G CA -0.409 44.689 45.100 -0.003 0.000 0.779 111 G HN 0.541 nan 8.290 nan 0.000 0.539 112 E N 1.370 121.567 120.200 -0.005 0.000 2.343 112 E HA 0.239 4.588 4.350 -0.001 0.000 0.269 112 E C -2.167 174.429 176.600 -0.006 0.000 1.047 112 E CA -1.791 54.606 56.400 -0.005 0.000 0.874 112 E CB 1.182 30.878 29.700 -0.007 0.000 1.033 112 E HN 0.106 nan 8.360 nan 0.000 0.409 113 P HA -0.006 nan 4.420 nan 0.000 0.274 113 P C -0.219 177.076 177.300 -0.009 0.000 1.237 113 P CA -0.303 62.794 63.100 -0.005 0.000 0.793 113 P CB 0.645 32.343 31.700 -0.002 0.000 0.977 114 V N -1.343 118.564 119.914 -0.011 0.000 2.953 114 V HA 0.347 4.467 4.120 -0.001 0.000 0.304 114 V C 0.032 176.119 176.094 -0.012 0.000 1.073 114 V CA -0.545 61.745 62.300 -0.017 0.000 1.064 114 V CB 0.247 32.055 31.823 -0.026 0.000 1.047 114 V HN 0.329 nan 8.190 nan 0.000 0.478 115 D N 2.660 123.051 120.400 -0.014 0.000 2.256 115 D HA 0.511 5.150 4.640 -0.001 0.000 0.250 115 D C -0.304 175.991 176.300 -0.009 0.000 1.093 115 D CA 0.280 54.273 54.000 -0.010 0.000 0.882 115 D CB 1.700 42.493 40.800 -0.011 0.000 1.185 115 D HN 0.574 nan 8.370 nan 0.000 0.437 116 I N 2.600 123.167 120.570 -0.005 0.000 2.355 116 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 116 I C -0.599 175.517 176.117 -0.002 0.000 0.999 116 I CA -0.667 60.631 61.300 -0.003 0.000 1.163 116 I CB 0.990 38.991 38.000 0.001 0.000 1.316 116 I HN -0.003 nan 8.210 nan 0.000 0.454 117 L N 7.277 128.499 121.223 -0.003 0.000 2.329 117 L HA 0.599 4.939 4.340 -0.001 0.000 0.279 117 L C -0.457 176.413 176.870 -0.001 0.000 1.014 117 L CA -0.651 54.188 54.840 -0.003 0.000 0.814 117 L CB 1.964 44.020 42.059 -0.004 0.000 1.257 117 L HN 0.228 nan 8.230 nan 0.000 0.424 118 V N 2.736 122.649 119.914 -0.000 0.000 2.444 118 V HA 0.364 4.484 4.120 -0.001 0.000 0.294 118 V C -0.095 175.999 176.094 0.000 0.000 1.022 118 V CA -0.826 61.474 62.300 0.001 0.000 0.850 118 V CB 1.401 33.225 31.823 0.001 0.000 0.992 118 V HN 0.833 nan 8.190 nan 0.000 0.426 119 N N 3.878 122.578 118.700 0.000 0.000 2.710 119 N HA -0.221 4.519 4.740 -0.001 0.000 0.249 119 N C 1.207 176.717 175.510 -0.001 0.000 1.059 119 N CA 1.758 54.808 53.050 -0.000 0.000 0.720 119 N CB -1.057 37.430 38.487 0.000 0.000 0.983 119 N HN 1.541 nan 8.380 nan 0.000 0.544 120 G N -2.165 106.634 108.800 -0.002 0.000 2.179 120 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.260 120 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.260 120 G C -0.146 174.752 174.900 -0.003 0.000 0.977 120 G CA 0.710 45.808 45.100 -0.003 0.000 0.641 120 G HN 0.360 nan 8.290 nan 0.000 0.533 121 K N 0.032 120.431 120.400 -0.002 0.000 2.235 121 K HA 0.557 4.877 4.320 -0.001 0.000 0.266 121 K C -0.179 176.420 176.600 -0.002 0.000 0.980 121 K CA -1.196 55.090 56.287 -0.002 0.000 0.849 121 K CB 2.121 34.620 32.500 -0.001 0.000 1.098 121 K HN 0.216 nan 8.250 nan 0.000 0.445 122 L N 5.307 126.528 121.223 -0.003 0.000 2.385 122 L HA 0.150 4.490 4.340 -0.001 0.000 0.281 122 L C 0.787 177.656 176.870 -0.002 0.000 1.106 122 L CA 0.451 55.289 54.840 -0.003 0.000 0.856 122 L CB -0.270 41.787 42.059 -0.004 0.000 1.186 122 L HN 0.727 nan 8.230 nan 0.000 0.453 123 I N 2.214 122.784 120.570 -0.001 0.000 4.187 123 I HA 0.705 4.874 4.170 -0.001 0.000 0.326 123 I C 0.513 176.630 176.117 0.000 0.000 1.302 123 I CA 0.199 61.499 61.300 -0.000 0.000 1.196 123 I CB 0.284 38.284 38.000 0.000 0.000 1.095 123 I HN 0.560 nan 8.210 nan 0.000 0.411 124 A N 0.920 123.740 122.820 -0.000 0.000 2.610 124 A HA 0.857 5.176 4.320 -0.001 0.000 0.291 124 A C -1.043 176.541 177.584 -0.000 0.000 1.086 124 A CA -0.794 51.243 52.037 0.000 0.000 0.677 124 A CB 1.475 20.476 19.000 0.002 0.000 1.278 124 A HN 0.195 nan 8.150 nan 0.000 0.414 125 R N -0.575 119.925 120.500 -0.000 0.000 2.808 125 R HA 0.775 5.115 4.340 -0.001 0.000 0.272 125 R C -0.112 176.189 176.300 0.001 0.000 0.995 125 R CA -0.360 55.739 56.100 -0.001 0.000 0.917 125 R CB 2.564 32.862 30.300 -0.002 0.000 1.217 125 R HN 1.359 nan 8.270 nan 0.000 0.471 126 G N 0.401 109.202 108.800 0.001 0.000 2.561 126 G HA2 0.307 4.266 3.960 -0.001 0.000 0.310 126 G HA3 0.307 4.266 3.960 -0.001 0.000 0.310 126 G C -1.547 173.356 174.900 0.005 0.000 1.292 126 G CA -0.519 44.584 45.100 0.005 0.000 0.811 126 G HN 0.294 nan 8.290 nan 0.000 0.482 127 E N -0.176 120.031 120.200 0.011 0.000 2.195 127 E HA 0.517 4.867 4.350 -0.001 0.000 0.271 127 E C -0.300 176.316 176.600 0.026 0.000 0.923 127 E CA -0.649 55.760 56.400 0.014 0.000 0.790 127 E CB 2.484 32.193 29.700 0.016 0.000 1.155 127 E HN 0.253 nan 8.360 nan 0.000 0.402 128 V N 2.464 122.396 119.914 0.030 0.000 2.614 128 V HA 0.207 4.327 4.120 -0.001 0.000 0.291 128 V C 0.541 176.690 176.094 0.092 0.000 1.049 128 V CA -0.280 62.056 62.300 0.060 0.000 1.038 128 V CB 0.960 32.805 31.823 0.037 0.000 0.980 128 V HN 0.499 nan 8.190 nan 0.000 0.481 129 V N 2.989 122.977 119.914 0.122 0.000 3.102 129 V HA 0.790 4.909 4.120 -0.001 0.000 0.312 129 V C -0.655 175.516 176.094 0.128 0.000 1.135 129 V CA -0.841 61.521 62.300 0.103 0.000 1.022 129 V CB 2.176 34.033 31.823 0.056 0.000 1.056 129 V HN 0.428 nan 8.190 nan 0.000 0.436 130 V N 2.528 122.469 119.914 0.045 0.000 2.417 130 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 130 V C -0.419 175.645 176.094 -0.050 0.000 1.024 130 V CA -0.210 62.054 62.300 -0.060 0.000 0.861 130 V CB 1.321 33.071 31.823 -0.122 0.000 0.985 130 V HN 0.755 nan 8.190 nan 0.000 0.436 131 I N 4.985 125.517 120.570 -0.063 0.000 2.405 131 I HA 0.446 4.616 4.170 -0.001 0.000 0.280 131 I C 0.466 176.545 176.117 -0.065 0.000 1.027 131 I CA -0.072 61.202 61.300 -0.044 0.000 1.161 131 I CB 0.856 38.845 38.000 -0.019 0.000 1.300 131 I HN 0.642 nan 8.210 nan 0.000 0.463 132 D N 3.949 124.311 120.400 -0.063 0.000 4.438 132 D HA -0.319 4.321 4.640 -0.001 0.000 0.158 132 D C 1.040 177.281 176.300 -0.098 0.000 0.686 132 D CA 2.260 56.222 54.000 -0.064 0.000 1.183 132 D CB -0.266 40.507 40.800 -0.046 0.000 0.623 132 D HN 0.832 nan 8.370 nan 0.000 0.521 133 E N 1.517 121.656 120.200 -0.103 0.000 2.603 133 E HA 0.283 4.632 4.350 -0.001 0.000 0.211 133 E C -0.303 176.181 176.600 -0.193 0.000 0.995 133 E CA -0.302 56.012 56.400 -0.144 0.000 0.990 133 E CB 0.159 29.801 29.700 -0.097 0.000 1.036 133 E HN 0.226 nan 8.360 nan 0.000 0.475 134 N N 0.382 118.977 118.700 -0.174 0.000 2.370 134 N HA 0.376 5.115 4.740 -0.001 0.000 0.303 134 N C -1.226 174.161 175.510 -0.205 0.000 1.103 134 N CA -0.618 52.343 53.050 -0.148 0.000 0.848 134 N CB 0.890 39.355 38.487 -0.038 0.000 1.235 134 N HN -0.039 nan 8.380 nan 0.000 0.496 135 F N 0.305 120.256 119.950 0.001 0.000 2.406 135 F HA 0.577 5.104 4.527 0.000 0.000 0.327 135 F C 1.494 177.294 175.800 0.001 0.000 1.153 135 F CA 0.339 58.339 58.000 0.001 0.000 1.218 135 F CB 0.708 39.709 39.000 0.001 0.000 1.215 135 F HN 0.427 nan 8.300 nan 0.000 0.570 136 G N -0.004 108.934 108.800 0.231 0.000 2.687 136 G HA2 0.566 4.526 3.960 -0.001 0.000 0.291 136 G HA3 0.566 4.526 3.960 -0.001 0.000 0.291 136 G C -2.216 172.746 174.900 0.103 0.000 1.420 136 G CA -0.743 44.431 45.100 0.123 0.000 0.796 136 G HN 0.644 nan 8.290 nan 0.000 0.485 137 V N -0.322 119.628 119.914 0.061 0.000 2.789 137 V HA 0.803 4.922 4.120 -0.001 0.000 0.311 137 V C -0.620 175.492 176.094 0.031 0.000 1.073 137 V CA -1.044 61.281 62.300 0.042 0.000 0.921 137 V CB 1.883 33.722 31.823 0.026 0.000 1.009 137 V HN 0.853 nan 8.190 nan 0.000 0.426 138 R N 5.902 126.418 120.500 0.027 0.000 2.295 138 R HA 0.570 4.909 4.340 -0.001 0.000 0.324 138 R C -0.592 175.716 176.300 0.014 0.000 0.968 138 R CA -0.638 55.474 56.100 0.019 0.000 0.837 138 R CB 1.034 31.346 30.300 0.019 0.000 1.133 138 R HN 0.776 nan 8.270 nan 0.000 0.450 139 I N 4.519 125.096 120.570 0.012 0.000 2.598 139 I HA -0.051 4.118 4.170 -0.001 0.000 0.284 139 I C 1.349 177.470 176.117 0.007 0.000 1.140 139 I CA 0.488 61.794 61.300 0.008 0.000 1.420 139 I CB 1.318 39.322 38.000 0.007 0.000 1.387 139 I HN 0.840 nan 8.210 nan 0.000 0.553 140 T N 1.008 115.565 114.554 0.006 0.000 2.959 140 T HA 0.287 4.637 4.350 -0.001 0.000 0.254 140 T C 0.406 175.108 174.700 0.003 0.000 1.003 140 T CA -0.212 61.891 62.100 0.005 0.000 0.950 140 T CB 0.321 69.192 68.868 0.005 0.000 1.090 140 T HN 0.582 nan 8.240 nan 0.000 0.503 141 E N 0.404 120.605 120.200 0.003 0.000 2.290 141 E HA 0.716 5.066 4.350 -0.001 0.000 0.274 141 E C -1.808 174.793 176.600 0.002 0.000 0.889 141 E CA -0.699 55.702 56.400 0.002 0.000 0.760 141 E CB 2.982 32.682 29.700 0.001 0.000 1.206 141 E HN 0.335 nan 8.360 nan 0.000 0.419 142 I N 2.362 122.933 120.570 0.002 0.000 2.722 142 I HA 0.273 4.443 4.170 -0.001 0.000 0.292 142 I C -0.653 175.464 176.117 0.001 0.000 1.267 142 I CA -1.066 60.235 61.300 0.002 0.000 1.036 142 I CB 1.560 39.562 38.000 0.002 0.000 1.281 142 I HN 0.468 nan 8.210 nan 0.000 0.423 143 V N 3.530 123.444 119.914 0.001 0.000 3.319 143 V HA 0.491 4.611 4.120 -0.001 0.000 0.303 143 V C 0.598 176.693 176.094 0.001 0.000 1.094 143 V CA 0.215 62.515 62.300 0.001 0.000 1.106 143 V CB 1.127 32.950 31.823 0.000 0.000 1.099 143 V HN 0.891 nan 8.190 nan 0.000 0.476 144 S N 1.446 117.147 115.700 0.001 0.000 2.573 144 S HA 0.263 4.732 4.470 -0.001 0.000 0.277 144 S C -1.564 173.037 174.600 0.001 0.000 1.346 144 S CA -0.217 57.983 58.200 0.001 0.000 1.034 144 S CB 0.453 63.654 63.200 0.001 0.000 0.879 144 S HN 0.750 nan 8.310 nan 0.000 0.528 145 P HA -0.143 nan 4.420 nan 0.000 0.216 145 P C 1.491 178.791 177.300 0.001 0.000 1.153 145 P CA 1.323 64.423 63.100 0.001 0.000 0.858 145 P CB 0.029 31.730 31.700 0.001 0.000 0.789 146 K N 0.058 120.459 120.400 0.001 0.000 2.044 146 K HA -0.265 4.055 4.320 -0.001 0.000 0.210 146 K C 2.140 178.740 176.600 0.000 0.000 1.049 146 K CA 1.912 58.199 56.287 0.001 0.000 0.927 146 K CB -0.318 32.183 32.500 0.000 0.000 0.713 146 K HN -0.082 nan 8.250 nan 0.000 0.443 147 E N 0.591 120.792 120.200 0.000 0.000 2.152 147 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 147 E C 1.850 178.450 176.600 0.000 0.000 0.983 147 E CA 1.201 57.601 56.400 0.000 0.000 0.818 147 E CB 0.080 29.780 29.700 0.000 0.000 0.758 147 E HN 0.275 nan 8.360 nan 0.000 0.467 148 R N -0.102 120.398 120.500 0.000 0.000 2.081 148 R HA -0.075 4.264 4.340 -0.001 0.000 0.235 148 R C 2.485 178.785 176.300 0.001 0.000 1.131 148 R CA 1.447 57.548 56.100 0.001 0.000 0.960 148 R CB -0.487 29.813 30.300 0.001 0.000 0.856 148 R HN 0.254 nan 8.270 nan 0.000 0.436 149 L N 0.930 122.153 121.223 0.001 0.000 2.056 149 L HA -0.165 4.175 4.340 -0.001 0.000 0.207 149 L C 2.200 179.070 176.870 0.000 0.000 1.078 149 L CA 1.469 56.309 54.840 0.001 0.000 0.749 149 L CB -0.244 41.815 42.059 0.001 0.000 0.901 149 L HN 0.310 nan 8.230 nan 0.000 0.433 150 E N -0.096 120.104 120.200 0.000 0.000 2.058 150 E HA -0.262 4.088 4.350 -0.001 0.000 0.194 150 E C 2.263 178.863 176.600 -0.000 0.000 0.997 150 E CA 1.298 57.698 56.400 -0.000 0.000 0.801 150 E CB -0.136 29.564 29.700 -0.000 0.000 0.746 150 E HN 0.497 nan 8.360 nan 0.000 0.450 151 L N 0.530 121.753 121.223 -0.000 0.000 2.056 151 L HA -0.178 4.162 4.340 -0.001 0.000 0.207 151 L C 2.489 179.359 176.870 -0.000 0.000 1.078 151 L CA 0.797 55.636 54.840 -0.000 0.000 0.749 151 L CB -0.293 41.766 42.059 -0.001 0.000 0.901 151 L HN 0.128 nan 8.230 nan 0.000 0.433 152 L N -0.672 120.551 121.223 -0.000 0.000 2.275 152 L HA -0.171 4.169 4.340 -0.001 0.000 0.215 152 L C 2.017 178.887 176.870 -0.000 0.000 1.119 152 L CA 0.798 55.638 54.840 0.000 0.000 0.790 152 L CB -0.495 41.564 42.059 0.000 0.000 0.919 152 L HN 0.192 nan 8.230 nan 0.000 0.443 153 N N -0.942 117.758 118.700 -0.000 0.000 2.270 153 N HA 0.053 4.792 4.740 -0.001 0.000 0.198 153 N C 0.580 176.090 175.510 -0.000 0.000 1.117 153 N CA -0.161 52.889 53.050 -0.000 0.000 0.845 153 N CB 0.077 38.564 38.487 0.000 0.000 0.980 153 N HN 0.416 nan 8.380 nan 0.000 0.486 154 E N 0.000 120.200 120.200 -0.000 0.000 0.000 154 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 154 E CA 0.000 56.400 56.400 -0.001 0.000 0.000 154 E CB 0.000 29.700 29.700 -0.001 0.000 0.000 154 E HN 0.000 nan 8.360 nan 0.000 0.000