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 3kiy_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.290 176.300 -0.016 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 3 V N 4.079 123.988 119.914 -0.009 0.000 0.497 3 V HA -0.579 3.541 4.120 -0.000 0.000 0.092 3 V C 2.280 178.363 176.094 -0.018 0.000 2.331 3 V CA 3.067 65.362 62.300 -0.009 0.000 3.613 3 V CB -1.449 30.368 31.823 -0.011 0.000 0.899 3 V HN 0.875 nan 8.190 nan 0.000 0.942 4 K N 0.855 121.230 120.400 -0.042 0.000 2.032 4 K HA -0.189 4.131 4.320 -0.000 0.000 0.218 4 K C 0.933 177.451 176.600 -0.136 0.000 1.054 4 K CA 2.000 58.234 56.287 -0.088 0.000 0.941 4 K CB -0.451 31.974 32.500 -0.126 0.000 0.720 4 K HN 0.555 nan 8.250 nan 0.000 0.449 5 M N 2.368 121.901 119.600 -0.111 0.000 2.079 5 M HA -0.245 4.235 4.480 -0.000 0.000 0.459 5 M C 0.106 176.474 176.300 0.114 0.000 1.012 5 M CA 1.702 56.997 55.300 -0.007 0.000 0.603 5 M CB -0.723 31.902 32.600 0.042 0.000 1.802 5 M HN 0.717 nan 8.290 nan 0.000 0.556 6 H N -1.831 117.263 119.070 0.041 0.000 2.887 6 H HA 0.389 4.945 4.556 -0.000 0.000 0.290 6 H C 0.712 176.040 175.328 -0.001 0.000 1.429 6 H CA -1.051 55.027 56.048 0.050 0.000 1.137 6 H CB 0.439 30.230 29.762 0.049 0.000 1.824 6 H HN 0.299 nan 8.280 nan 0.000 0.520 7 V N -1.292 118.644 119.914 0.036 0.000 2.295 7 V HA -0.382 3.738 4.120 -0.000 0.000 0.261 7 V C 0.453 176.476 176.094 -0.118 0.000 1.097 7 V CA 2.325 64.589 62.300 -0.061 0.000 1.100 7 V CB -1.333 30.450 31.823 -0.067 0.000 0.737 7 V HN 0.629 nan 8.190 nan 0.000 0.458 8 K N -0.224 120.029 120.400 -0.244 0.000 2.307 8 K HA 0.699 5.019 4.320 -0.000 0.000 0.239 8 K C 0.323 176.847 176.600 -0.126 0.000 1.083 8 K CA -0.447 55.742 56.287 -0.163 0.000 0.913 8 K CB 1.339 33.740 32.500 -0.164 0.000 1.322 8 K HN 0.498 nan 8.250 nan 0.000 0.514 9 K N -1.848 118.504 120.400 -0.080 0.000 2.832 9 K HA 0.303 4.623 4.320 -0.000 0.000 0.279 9 K C 0.670 177.248 176.600 -0.036 0.000 2.110 9 K CA -0.355 55.906 56.287 -0.044 0.000 1.163 9 K CB -0.066 32.424 32.500 -0.017 0.000 2.731 9 K HN 0.482 nan 8.250 nan 0.000 0.582 10 G N 2.403 111.189 108.800 -0.024 0.000 3.863 10 G HA2 0.189 4.149 3.960 -0.000 0.000 0.290 10 G HA3 0.189 4.149 3.960 -0.000 0.000 0.290 10 G C -0.580 174.309 174.900 -0.018 0.000 1.018 10 G CA -0.021 45.067 45.100 -0.020 0.000 0.824 10 G HN 0.506 nan 8.290 nan 0.000 0.507 11 D N -0.326 120.060 120.400 -0.023 0.000 2.430 11 D HA 0.443 5.083 4.640 -0.000 0.000 0.285 11 D C -0.106 176.182 176.300 -0.019 0.000 1.210 11 D CA -0.314 53.675 54.000 -0.019 0.000 1.080 11 D CB 0.091 40.880 40.800 -0.019 0.000 1.134 11 D HN -0.179 nan 8.370 nan 0.000 0.562 12 T N -0.226 114.318 114.554 -0.016 0.000 2.772 12 T HA 0.471 4.821 4.350 -0.000 0.000 0.288 12 T C -0.457 174.234 174.700 -0.015 0.000 0.994 12 T CA -0.612 61.480 62.100 -0.013 0.000 0.951 12 T CB 0.990 69.854 68.868 -0.007 0.000 0.933 12 T HN 0.275 nan 8.240 nan 0.000 0.447 13 V N 4.175 124.078 119.914 -0.018 0.000 3.420 13 V HA 0.867 4.987 4.120 -0.000 0.000 0.295 13 V C -1.188 174.901 176.094 -0.008 0.000 1.201 13 V CA -0.844 61.445 62.300 -0.019 0.000 0.995 13 V CB 1.995 33.799 31.823 -0.032 0.000 1.244 13 V HN 0.724 nan 8.190 nan 0.000 0.466 14 L N 0.755 121.975 121.223 -0.005 0.000 2.493 14 L HA 0.651 4.991 4.340 -0.000 0.000 0.265 14 L C -0.764 176.112 176.870 0.010 0.000 0.954 14 L CA -0.084 54.759 54.840 0.005 0.000 0.844 14 L CB 1.702 43.764 42.059 0.005 0.000 1.302 14 L HN 0.396 nan 8.230 nan 0.000 0.405 15 V N 3.421 123.349 119.914 0.024 0.000 3.133 15 V HA 0.690 4.810 4.120 -0.000 0.000 0.305 15 V C 1.013 177.126 176.094 0.031 0.000 1.084 15 V CA 0.585 62.905 62.300 0.034 0.000 1.089 15 V CB 1.326 33.189 31.823 0.067 0.000 1.073 15 V HN 1.061 nan 8.190 nan 0.000 0.477 16 A N 0.872 123.711 122.820 0.031 0.000 2.502 16 A HA 0.453 4.773 4.320 -0.000 0.000 0.253 16 A C 0.758 178.355 177.584 0.023 0.000 0.938 16 A CA 0.549 52.600 52.037 0.023 0.000 1.086 16 A CB 0.285 19.293 19.000 0.013 0.000 1.176 16 A HN 1.061 nan 8.150 nan 0.000 0.499 17 S N -2.382 113.339 115.700 0.036 0.000 2.302 17 S HA 0.326 4.796 4.470 -0.000 0.000 0.258 17 S C 1.290 175.923 174.600 0.056 0.000 0.957 17 S CA 0.810 59.029 58.200 0.033 0.000 1.330 17 S CB -1.006 62.201 63.200 0.011 0.000 0.982 17 S HN 1.271 nan 8.310 nan 0.000 0.459 18 G N 1.911 110.762 108.800 0.085 0.000 2.443 18 G HA2 0.263 4.223 3.960 -0.000 0.000 0.286 18 G HA3 0.263 4.223 3.960 -0.000 0.000 0.286 18 G C 0.371 175.373 174.900 0.170 0.000 1.393 18 G CA -0.147 45.034 45.100 0.135 0.000 1.080 18 G HN 0.414 nan 8.290 nan 0.000 0.566 19 K N -1.106 119.457 120.400 0.272 0.000 2.439 19 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 19 K C 0.459 177.068 176.600 0.015 0.000 1.041 19 K CA 0.687 57.054 56.287 0.134 0.000 0.970 19 K CB 0.044 32.626 32.500 0.137 0.000 0.773 19 K HN 0.447 nan 8.250 nan 0.000 0.479 20 Y N 1.312 121.615 120.300 0.005 0.000 2.811 20 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 20 Y C 0.309 176.210 175.900 0.002 0.000 1.081 20 Y CA -1.101 57.001 58.100 0.003 0.000 1.408 20 Y CB -0.209 38.254 38.460 0.005 0.000 1.235 20 Y HN -0.267 nan 8.280 nan 0.000 0.529 21 K N 1.813 122.271 120.400 0.096 0.000 2.440 21 K HA 0.070 4.390 4.320 -0.000 0.000 0.275 21 K C 0.589 177.214 176.600 0.042 0.000 1.082 21 K CA 0.972 57.294 56.287 0.057 0.000 1.135 21 K CB -0.389 32.128 32.500 0.027 0.000 0.864 21 K HN 0.747 nan 8.250 nan 0.000 0.479 22 G N 4.936 113.762 108.800 0.043 0.000 2.686 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.211 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.211 22 G C 0.169 175.092 174.900 0.038 0.000 0.829 22 G CA -0.174 44.945 45.100 0.031 0.000 0.993 22 G HN 0.675 nan 8.290 nan 0.000 0.330 23 R N 0.788 121.315 120.500 0.046 0.000 2.504 23 R HA 0.212 4.552 4.340 -0.000 0.000 0.396 23 R C 0.858 177.181 176.300 0.039 0.000 0.896 23 R CA 0.260 56.392 56.100 0.052 0.000 1.152 23 R CB 0.323 30.683 30.300 0.101 0.000 1.681 23 R HN 1.290 nan 8.270 nan 0.000 0.537 24 V N 0.986 120.915 119.914 0.025 0.000 4.254 24 V HA -0.223 3.897 4.120 -0.000 0.000 0.486 24 V C 0.509 176.613 176.094 0.016 0.000 0.683 24 V CA 1.377 63.687 62.300 0.016 0.000 1.904 24 V CB -0.978 30.852 31.823 0.012 0.000 2.271 24 V HN 0.493 nan 8.190 nan 0.000 0.503 25 G N 3.753 112.558 108.800 0.008 0.000 2.660 25 G HA2 0.655 4.615 3.960 -0.000 0.000 0.294 25 G HA3 0.655 4.615 3.960 -0.000 0.000 0.294 25 G C -0.902 173.995 174.900 -0.005 0.000 1.369 25 G CA -0.804 44.299 45.100 0.005 0.000 0.912 25 G HN 0.722 nan 8.290 nan 0.000 0.479 26 K N -0.418 119.979 120.400 -0.005 0.000 2.646 26 K HA 0.554 4.874 4.320 -0.000 0.000 0.270 26 K C 0.555 177.145 176.600 -0.017 0.000 1.026 26 K CA -0.617 55.664 56.287 -0.010 0.000 1.043 26 K CB 0.761 33.257 32.500 -0.006 0.000 1.383 26 K HN 0.299 nan 8.250 nan 0.000 0.513 27 V N 2.265 122.168 119.914 -0.018 0.000 3.121 27 V HA -0.217 3.903 4.120 -0.000 0.000 0.277 27 V C 0.090 176.167 176.094 -0.028 0.000 1.474 27 V CA 1.148 63.434 62.300 -0.022 0.000 1.468 27 V CB -0.538 31.275 31.823 -0.016 0.000 0.819 27 V HN 0.663 nan 8.190 nan 0.000 0.450 28 K N 2.715 123.090 120.400 -0.041 0.000 2.675 28 K HA 0.305 4.625 4.320 -0.000 0.000 0.213 28 K C 0.412 176.984 176.600 -0.047 0.000 1.074 28 K CA -0.328 55.929 56.287 -0.050 0.000 1.172 28 K CB 0.139 32.596 32.500 -0.072 0.000 0.927 28 K HN 0.703 nan 8.250 nan 0.000 0.471 29 E N 0.429 120.609 120.200 -0.032 0.000 1.821 29 E HA -0.204 4.146 4.350 -0.000 0.000 0.172 29 E C -0.323 176.262 176.600 -0.025 0.000 1.277 29 E CA 0.402 56.789 56.400 -0.023 0.000 0.613 29 E CB -1.837 27.853 29.700 -0.016 0.000 1.032 29 E HN 0.088 nan 8.360 nan 0.000 0.289 30 V N 0.842 120.737 119.914 -0.032 0.000 3.103 30 V HA -0.233 3.886 4.120 -0.000 0.000 0.292 30 V C 1.790 177.890 176.094 0.010 0.000 1.269 30 V CA 0.449 62.735 62.300 -0.024 0.000 1.370 30 V CB 0.239 32.056 31.823 -0.009 0.000 0.945 30 V HN 0.348 nan 8.190 nan 0.000 0.521 31 L N 4.148 125.387 121.223 0.027 0.000 2.255 31 L HA 0.195 4.535 4.340 -0.000 0.000 0.196 31 L C -0.222 176.659 176.870 0.018 0.000 1.202 31 L CA 1.339 56.190 54.840 0.018 0.000 0.819 31 L CB -2.154 39.911 42.059 0.010 0.000 1.006 31 L HN 0.639 nan 8.230 nan 0.000 0.480 32 P HA 0.107 nan 4.420 nan 0.000 0.278 32 P C 1.061 178.369 177.300 0.013 0.000 1.502 32 P CA 0.106 63.198 63.100 -0.014 0.000 1.114 32 P CB 0.531 32.083 31.700 -0.246 0.000 1.541 33 K N 2.322 122.724 120.400 0.004 0.000 2.071 33 K HA -0.191 4.129 4.320 -0.000 0.000 0.217 33 K C 1.093 177.706 176.600 0.020 0.000 1.054 33 K CA 1.874 58.166 56.287 0.007 0.000 0.937 33 K CB -0.110 32.392 32.500 0.002 0.000 0.719 33 K HN 0.104 nan 8.250 nan 0.000 0.454 34 K N -0.524 119.890 120.400 0.023 0.000 2.437 34 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 34 K C -0.696 175.935 176.600 0.052 0.000 1.026 34 K CA -0.156 56.143 56.287 0.020 0.000 1.153 34 K CB 0.087 32.587 32.500 0.001 0.000 0.863 34 K HN 0.218 nan 8.250 nan 0.000 0.502 35 Y N 0.751 121.008 120.300 -0.071 0.000 2.980 35 Y HA -0.401 4.149 4.550 -0.000 0.000 0.199 35 Y C -0.391 175.468 175.900 -0.069 0.000 1.319 35 Y CA 0.277 58.348 58.100 -0.048 0.000 0.877 35 Y CB -1.191 37.186 38.460 -0.138 0.000 1.259 35 Y HN 0.316 nan 8.280 nan 0.000 0.437 36 A N 0.056 122.823 122.820 -0.089 0.000 2.525 36 A HA 0.927 5.247 4.320 -0.000 0.000 0.291 36 A C -0.077 177.441 177.584 -0.111 0.000 1.268 36 A CA -0.192 51.787 52.037 -0.098 0.000 0.712 36 A CB 0.881 19.854 19.000 -0.046 0.000 1.320 36 A HN 0.972 nan 8.150 nan 0.000 0.456 37 V N -4.040 115.823 119.914 -0.085 0.000 7.022 37 V HA 0.811 4.931 4.120 -0.000 0.000 0.242 37 V C 0.531 176.590 176.094 -0.059 0.000 1.627 37 V CA 0.513 62.760 62.300 -0.089 0.000 0.737 37 V CB 0.513 32.273 31.823 -0.104 0.000 1.827 37 V HN 1.433 nan 8.190 nan 0.000 0.336 38 I N -2.997 117.539 120.570 -0.057 0.000 5.212 38 I HA 0.168 4.338 4.170 -0.000 0.000 0.355 38 I C 0.856 176.944 176.117 -0.050 0.000 0.746 38 I CA 1.343 62.612 61.300 -0.051 0.000 1.657 38 I CB 0.154 38.132 38.000 -0.038 0.000 2.962 38 I HN 0.638 nan 8.210 nan 0.000 0.945 39 V N 1.533 121.422 119.914 -0.042 0.000 0.690 39 V HA -0.411 3.709 4.120 -0.000 0.000 0.092 39 V C 1.036 177.118 176.094 -0.019 0.000 0.785 39 V CA 2.340 64.623 62.300 -0.029 0.000 3.100 39 V CB -1.148 30.659 31.823 -0.027 0.000 0.192 39 V HN 0.553 nan 8.190 nan 0.000 0.093 40 E N 0.608 120.802 120.200 -0.010 0.000 2.744 40 E HA 0.336 4.686 4.350 -0.000 0.000 0.210 40 E C 0.345 176.960 176.600 0.025 0.000 0.950 40 E CA 0.801 57.206 56.400 0.008 0.000 1.282 40 E CB 0.953 30.666 29.700 0.021 0.000 1.123 40 E HN 0.889 nan 8.360 nan 0.000 0.544 41 G N 0.268 109.062 108.800 -0.010 0.000 2.753 41 G HA2 0.473 4.433 3.960 -0.000 0.000 0.285 41 G HA3 0.473 4.433 3.960 -0.000 0.000 0.285 41 G C 0.060 174.733 174.900 -0.378 0.000 1.344 41 G CA -0.514 44.566 45.100 -0.034 0.000 1.050 41 G HN -0.046 nan 8.290 nan 0.000 0.532 42 V N 0.190 119.370 119.914 -1.223 0.000 3.927 42 V HA -0.211 3.909 4.120 -0.000 0.000 0.495 42 V C -0.973 174.938 176.094 -0.305 0.000 0.682 42 V CA 0.925 62.612 62.300 -1.022 0.000 1.978 42 V CB -1.455 29.963 31.823 -0.674 0.000 2.375 42 V HN 0.986 nan 8.190 nan 0.000 0.506 43 N N 5.044 123.687 118.700 -0.093 0.000 2.369 43 N HA 0.806 5.546 4.740 -0.000 0.000 0.287 43 N C -1.028 174.507 175.510 0.042 0.000 1.067 43 N CA -0.740 52.310 53.050 -0.001 0.000 0.888 43 N CB 2.041 40.554 38.487 0.043 0.000 1.616 43 N HN 0.571 nan 8.380 nan 0.000 0.482 44 I N 1.214 121.803 120.570 0.031 0.000 2.476 44 I HA 0.254 4.424 4.170 -0.000 0.000 0.281 44 I C -0.247 175.904 176.117 0.056 0.000 1.040 44 I CA -1.284 60.043 61.300 0.046 0.000 1.094 44 I CB 1.755 39.782 38.000 0.044 0.000 1.219 44 I HN 0.240 nan 8.210 nan 0.000 0.450 45 V N 5.449 125.391 119.914 0.047 0.000 3.036 45 V HA -0.232 3.888 4.120 -0.000 0.000 0.283 45 V C 0.718 176.938 176.094 0.209 0.000 1.064 45 V CA 0.933 63.271 62.300 0.063 0.000 1.222 45 V CB -1.014 30.765 31.823 -0.073 0.000 0.785 45 V HN 0.726 nan 8.190 nan 0.000 0.433 46 K N 4.561 125.077 120.400 0.194 0.000 2.183 46 K HA 0.327 4.647 4.320 -0.000 0.000 0.274 46 K C 0.969 177.656 176.600 0.145 0.000 1.009 46 K CA -0.926 55.453 56.287 0.152 0.000 0.888 46 K CB 1.087 33.610 32.500 0.039 0.000 1.078 46 K HN 0.366 nan 8.250 nan 0.000 0.459 47 K N 2.746 123.081 120.400 -0.109 0.000 2.113 47 K HA -0.102 4.218 4.320 -0.000 0.000 0.208 47 K C 0.109 176.466 176.600 -0.405 0.000 1.047 47 K CA 1.274 57.218 56.287 -0.573 0.000 0.928 47 K CB -0.576 31.610 32.500 -0.524 0.000 0.716 47 K HN 0.833 nan 8.250 nan 0.000 0.446 48 A N 0.764 123.417 122.820 -0.278 0.000 1.633 48 A HA -0.166 4.154 4.320 -0.000 0.000 0.227 48 A C 0.296 177.685 177.584 -0.324 0.000 1.186 48 A CA 0.330 52.161 52.037 -0.345 0.000 0.751 48 A CB -1.639 17.023 19.000 -0.563 0.000 1.172 48 A HN 0.038 nan 8.150 nan 0.000 0.257 49 V N 2.715 122.497 119.914 -0.220 0.000 3.388 49 V HA 0.041 4.161 4.120 -0.000 0.000 0.301 49 V C 1.285 177.329 176.094 -0.083 0.000 1.160 49 V CA 1.194 63.408 62.300 -0.144 0.000 1.277 49 V CB 0.038 31.807 31.823 -0.090 0.000 1.018 49 V HN 1.088 nan 8.190 nan 0.000 0.504 50 R N 2.042 122.526 120.500 -0.027 0.000 2.272 50 R HA 0.524 4.864 4.340 -0.000 0.000 0.334 50 R C -1.125 175.217 176.300 0.069 0.000 1.117 50 R CA -0.197 55.930 56.100 0.044 0.000 0.966 50 R CB -0.154 30.168 30.300 0.038 0.000 1.049 50 R HN 0.301 nan 8.270 nan 0.000 0.477 51 V N 2.503 122.499 119.914 0.136 0.000 2.487 51 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 51 V C 0.891 177.043 176.094 0.097 0.000 1.028 51 V CA -0.732 61.633 62.300 0.109 0.000 0.860 51 V CB 1.733 33.630 31.823 0.124 0.000 0.991 51 V HN 0.891 nan 8.190 nan 0.000 0.427 52 S N 4.874 120.603 115.700 0.049 0.000 2.368 52 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 52 S C -0.404 174.190 174.600 -0.011 0.000 1.044 52 S CA 2.333 60.546 58.200 0.021 0.000 1.062 52 S CB -1.124 62.083 63.200 0.011 0.000 0.931 52 S HN 0.808 nan 8.310 nan 0.000 0.440 53 P HA -0.202 nan 4.420 nan 0.000 0.229 53 P C 0.962 178.193 177.300 -0.116 0.000 1.152 53 P CA 1.995 65.067 63.100 -0.045 0.000 0.915 53 P CB 0.038 31.725 31.700 -0.021 0.000 0.784 54 K N -6.041 114.238 120.400 -0.201 0.000 2.552 54 K HA 0.125 4.445 4.320 -0.000 0.000 0.196 54 K C -0.086 176.203 176.600 -0.519 0.000 1.785 54 K CA 0.034 56.079 56.287 -0.403 0.000 1.076 54 K CB 0.683 32.828 32.500 -0.591 0.000 1.559 54 K HN 0.017 nan 8.250 nan 0.000 0.591 55 Y N 1.446 121.750 120.300 0.007 0.000 2.736 55 Y HA 0.191 4.741 4.550 -0.000 0.000 0.293 55 Y C -1.928 173.978 175.900 0.009 0.000 1.062 55 Y CA -2.328 55.778 58.100 0.010 0.000 1.247 55 Y CB 0.027 38.493 38.460 0.010 0.000 1.200 55 Y HN -0.015 nan 8.280 nan 0.000 0.552 56 P HA -0.305 nan 4.420 nan 0.000 0.224 56 P C 0.691 178.033 177.300 0.071 0.000 1.153 56 P CA 1.783 64.919 63.100 0.060 0.000 0.947 56 P CB 0.708 32.425 31.700 0.028 0.000 0.790 57 Q N -1.973 117.873 119.800 0.078 0.000 2.823 57 Q HA 0.437 4.776 4.340 -0.000 0.000 0.230 57 Q C 1.053 177.106 176.000 0.089 0.000 1.026 57 Q CA -0.157 55.687 55.803 0.069 0.000 0.940 57 Q CB 1.278 30.047 28.738 0.052 0.000 1.382 57 Q HN 0.160 nan 8.270 nan 0.000 0.502 58 G N 0.048 108.892 108.800 0.073 0.000 2.672 58 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.324 58 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.324 58 G C 0.333 175.279 174.900 0.077 0.000 1.286 58 G CA 0.178 45.327 45.100 0.082 0.000 1.004 58 G HN 1.740 nan 8.290 nan 0.000 0.548 59 G N -3.061 105.788 108.800 0.082 0.000 3.017 59 G HA2 0.429 4.389 3.960 -0.000 0.000 0.680 59 G HA3 0.429 4.389 3.960 -0.000 0.000 0.680 59 G C -0.241 174.703 174.900 0.073 0.000 1.179 59 G CA 0.299 45.399 45.100 0.000 0.000 1.142 59 G HN 2.195 nan 8.290 nan 0.000 0.489 60 F N 1.346 121.231 119.950 -0.108 0.000 2.725 60 F HA 0.095 4.622 4.527 -0.000 0.000 0.390 60 F C -0.485 175.279 175.800 -0.061 0.000 0.904 60 F CA -0.865 57.087 58.000 -0.080 0.000 1.076 60 F CB -0.516 38.458 39.000 -0.044 0.000 2.332 60 F HN 0.458 nan 8.300 nan 0.000 0.418 61 I N 1.855 122.513 120.570 0.146 0.000 2.404 61 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 61 I C -0.056 176.100 176.117 0.066 0.000 0.992 61 I CA -0.045 61.308 61.300 0.088 0.000 1.149 61 I CB 1.314 39.363 38.000 0.082 0.000 1.315 61 I HN 0.125 nan 8.210 nan 0.000 0.446 62 E N 6.703 126.939 120.200 0.061 0.000 2.264 62 E HA 0.497 4.847 4.350 -0.000 0.000 0.260 62 E C -0.904 175.721 176.600 0.043 0.000 0.961 62 E CA -0.391 56.039 56.400 0.050 0.000 0.834 62 E CB 2.070 31.801 29.700 0.052 0.000 1.230 62 E HN 0.678 nan 8.360 nan 0.000 0.412 63 K N 0.487 120.908 120.400 0.035 0.000 1.908 63 K HA 0.445 4.764 4.320 -0.000 0.000 0.286 63 K C -0.052 176.555 176.600 0.012 0.000 0.951 63 K CA -0.673 55.631 56.287 0.029 0.000 0.966 63 K CB 0.213 32.733 32.500 0.034 0.000 3.230 63 K HN 0.150 nan 8.250 nan 0.000 1.118 64 E N 0.023 120.224 120.200 0.002 0.000 2.405 64 E HA 0.533 4.883 4.350 -0.000 0.000 0.253 64 E C -1.271 175.308 176.600 -0.034 0.000 1.257 64 E CA -0.074 56.313 56.400 -0.021 0.000 0.960 64 E CB 1.363 31.051 29.700 -0.021 0.000 1.077 64 E HN 0.608 nan 8.360 nan 0.000 0.512 65 A N 1.510 124.291 122.820 -0.064 0.000 2.520 65 A HA 0.528 4.848 4.320 -0.000 0.000 0.298 65 A C -2.258 175.285 177.584 -0.068 0.000 1.051 65 A CA -1.365 50.633 52.037 -0.064 0.000 0.690 65 A CB 0.836 19.787 19.000 -0.082 0.000 1.281 65 A HN 0.494 nan 8.150 nan 0.000 0.402 66 P HA -0.196 nan 4.420 nan 0.000 0.245 66 P C 0.089 177.367 177.300 -0.036 0.000 0.778 66 P CA 2.152 65.232 63.100 -0.032 0.000 1.113 66 P CB -0.064 31.626 31.700 -0.018 0.000 0.760 67 L N -4.061 117.151 121.223 -0.019 0.000 2.263 67 L HA -0.129 4.211 4.340 -0.000 0.000 0.574 67 L C -0.458 176.450 176.870 0.064 0.000 1.000 67 L CA 0.317 55.160 54.840 0.006 0.000 1.256 67 L CB -1.792 40.242 42.059 -0.041 0.000 1.933 67 L HN 0.439 nan 8.230 nan 0.000 0.985 68 H N 5.242 124.323 119.070 0.019 0.000 3.070 68 H HA 0.318 4.874 4.556 -0.000 0.000 0.313 68 H C 1.402 176.758 175.328 0.046 0.000 0.997 68 H CA 1.006 57.098 56.048 0.074 0.000 1.438 68 H CB 1.235 31.056 29.762 0.098 0.000 1.455 68 H HN 0.824 nan 8.280 nan 0.000 0.575 69 A N 3.871 126.842 122.820 0.251 0.000 1.986 69 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 69 A C 2.533 180.237 177.584 0.201 0.000 1.171 69 A CA 1.952 53.998 52.037 0.015 0.000 0.640 69 A CB -0.582 18.066 19.000 -0.587 0.000 0.811 69 A HN 0.696 nan 8.150 nan 0.000 0.451 70 S N -0.987 115.023 115.700 0.518 0.000 2.547 70 S HA -0.083 4.387 4.470 -0.000 0.000 0.235 70 S C 1.761 176.382 174.600 0.035 0.000 0.980 70 S CA 1.164 59.478 58.200 0.191 0.000 0.941 70 S CB -0.280 62.914 63.200 -0.011 0.000 0.763 70 S HN 0.537 nan 8.310 nan 0.000 0.532 71 K N 1.167 121.599 120.400 0.053 0.000 2.098 71 K HA 0.111 4.431 4.320 -0.000 0.000 0.203 71 K C 1.220 177.830 176.600 0.017 0.000 1.051 71 K CA 0.784 57.082 56.287 0.019 0.000 0.957 71 K CB -0.760 31.765 32.500 0.040 0.000 0.738 71 K HN 0.516 nan 8.250 nan 0.000 0.447 72 V N 0.200 120.121 119.914 0.011 0.000 2.904 72 V HA 0.433 4.553 4.120 -0.000 0.000 0.305 72 V C -0.242 175.845 176.094 -0.012 0.000 1.067 72 V CA -0.918 61.377 62.300 -0.007 0.000 1.044 72 V CB 1.063 32.868 31.823 -0.029 0.000 1.050 72 V HN 0.120 nan 8.190 nan 0.000 0.475 73 R N 2.574 123.066 120.500 -0.012 0.000 2.621 73 R HA 0.521 4.861 4.340 -0.000 0.000 0.284 73 R C -2.938 173.353 176.300 -0.015 0.000 0.998 73 R CA -1.858 54.235 56.100 -0.011 0.000 0.895 73 R CB 2.530 32.830 30.300 -0.001 0.000 1.195 73 R HN 0.610 nan 8.270 nan 0.000 0.450 74 P HA 0.148 nan 4.420 nan 0.000 0.272 74 P C -0.682 176.612 177.300 -0.009 0.000 1.223 74 P CA 0.013 63.102 63.100 -0.018 0.000 0.784 74 P CB 1.349 33.038 31.700 -0.019 0.000 0.923 75 I N 1.733 122.298 120.570 -0.008 0.000 2.644 75 I HA 0.438 4.608 4.170 -0.000 0.000 0.291 75 I C -1.735 174.380 176.117 -0.003 0.000 1.180 75 I CA -0.641 60.657 61.300 -0.004 0.000 1.040 75 I CB 1.657 39.656 38.000 -0.002 0.000 1.255 75 I HN 0.467 nan 8.210 nan 0.000 0.422 76 C N 7.636 126.936 119.300 -0.001 0.000 3.082 76 C HA 0.574 5.034 4.460 -0.000 0.000 0.324 76 C C -2.387 172.603 174.990 0.000 0.000 1.210 76 C CA -0.702 58.316 59.018 -0.001 0.000 1.366 76 C CB 1.936 29.675 27.740 -0.001 0.000 1.756 76 C HN 0.775 nan 8.230 nan 0.000 0.485 77 P HA -0.173 nan 4.420 nan 0.000 0.014 77 P C 0.082 177.382 177.300 0.000 0.000 0.572 77 P CA 2.205 65.305 63.100 0.000 0.000 1.034 77 P CB -0.611 31.089 31.700 0.000 0.000 1.907 78 A N -3.420 119.400 122.820 0.001 0.000 3.547 78 A HA 0.325 4.645 4.320 -0.000 0.000 0.067 78 A C -0.140 177.445 177.584 0.001 0.000 1.327 78 A CA 0.241 52.279 52.037 0.001 0.000 1.479 78 A CB -0.461 18.540 19.000 0.001 0.000 1.338 78 A HN 0.354 nan 8.150 nan 0.000 0.601 79 C N -1.635 117.666 119.300 0.002 0.000 3.459 79 C HA 0.744 5.204 4.460 -0.000 0.000 0.358 79 C C 2.301 177.292 174.990 0.002 0.000 2.992 79 C CA 0.990 60.009 59.018 0.002 0.000 1.568 79 C CB 0.586 28.327 27.740 0.002 0.000 3.388 79 C HN 2.008 nan 8.230 nan 0.000 0.515 80 G N 0.097 108.898 108.800 0.002 0.000 2.941 80 G HA2 0.004 3.964 3.960 -0.000 0.000 0.206 80 G HA3 0.004 3.964 3.960 -0.000 0.000 0.206 80 G C 0.213 175.114 174.900 0.003 0.000 1.403 80 G CA 1.388 46.489 45.100 0.002 0.000 0.805 80 G HN 1.346 nan 8.290 nan 0.000 0.689 81 K N -0.887 119.515 120.400 0.004 0.000 6.900 81 K HA -0.122 4.198 4.320 -0.000 0.000 0.714 81 K C -2.580 174.024 176.600 0.007 0.000 2.527 81 K CA 0.040 56.330 56.287 0.006 0.000 1.868 81 K CB -0.731 31.771 32.500 0.005 0.000 2.325 81 K HN 0.226 nan 8.250 nan 0.000 0.231 82 P HA -0.088 nan 4.420 nan 0.000 0.270 82 P C -0.408 176.899 177.300 0.012 0.000 1.216 82 P CA 0.011 63.119 63.100 0.013 0.000 0.788 82 P CB 0.549 32.257 31.700 0.015 0.000 0.883 83 T N 0.438 115.001 114.554 0.015 0.000 2.929 83 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 83 T C -0.465 174.245 174.700 0.017 0.000 1.014 83 T CA -0.659 61.450 62.100 0.014 0.000 1.051 83 T CB 0.746 69.623 68.868 0.014 0.000 1.028 83 T HN 0.385 nan 8.240 nan 0.000 0.485 84 R N 2.076 122.586 120.500 0.016 0.000 2.888 84 R HA 0.779 5.119 4.340 -0.000 0.000 0.264 84 R C -1.787 174.524 176.300 0.019 0.000 1.045 84 R CA -0.792 55.319 56.100 0.018 0.000 0.962 84 R CB 1.943 32.252 30.300 0.016 0.000 1.210 84 R HN 0.546 nan 8.270 nan 0.000 0.479 85 V N 2.053 121.979 119.914 0.020 0.000 2.555 85 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 85 V C -0.392 175.716 176.094 0.023 0.000 1.038 85 V CA -0.824 61.489 62.300 0.022 0.000 0.887 85 V CB 1.594 33.431 31.823 0.023 0.000 0.991 85 V HN 0.699 nan 8.190 nan 0.000 0.434 86 R N 2.568 123.083 120.500 0.025 0.000 2.740 86 R HA 0.436 4.776 4.340 -0.000 0.000 0.282 86 R C 1.133 177.456 176.300 0.038 0.000 0.969 86 R CA -0.671 55.447 56.100 0.030 0.000 0.918 86 R CB 2.050 32.367 30.300 0.028 0.000 1.175 86 R HN 0.875 nan 8.270 nan 0.000 0.464 87 K N 1.903 122.332 120.400 0.049 0.000 1.978 87 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 87 K C 0.015 176.659 176.600 0.073 0.000 1.049 87 K CA 1.387 57.710 56.287 0.059 0.000 0.939 87 K CB -0.090 32.457 32.500 0.078 0.000 0.721 87 K HN 0.570 nan 8.250 nan 0.000 0.441 88 K N -1.981 118.480 120.400 0.102 0.000 3.424 88 K HA -0.147 4.173 4.320 -0.000 0.000 0.297 88 K C -0.464 176.263 176.600 0.212 0.000 1.365 88 K CA 0.702 57.058 56.287 0.116 0.000 0.889 88 K CB -2.069 30.475 32.500 0.074 0.000 1.455 88 K HN 0.433 nan 8.250 nan 0.000 0.483 89 F N -1.422 118.530 119.950 0.003 0.000 3.079 89 F HA -0.369 4.158 4.527 -0.000 0.000 0.285 89 F C 0.711 176.513 175.800 0.003 0.000 0.819 89 F CA 2.090 60.092 58.000 0.003 0.000 1.067 89 F CB -1.075 37.927 39.000 0.003 0.000 1.263 89 F HN 0.377 nan 8.300 nan 0.000 0.458 90 L N -5.945 115.305 121.223 0.044 0.000 1.283 90 L HA 0.155 4.495 4.340 -0.000 0.000 0.043 90 L C 1.217 178.093 176.870 0.009 0.000 1.593 90 L CA -0.404 54.431 54.840 -0.009 0.000 1.076 90 L CB -0.572 41.495 42.059 0.013 0.000 2.113 90 L HN -0.262 nan 8.230 nan 0.000 0.423 91 E N 2.062 122.280 120.200 0.030 0.000 4.472 91 E HA 0.180 4.530 4.350 -0.000 0.000 0.578 91 E C -0.299 176.316 176.600 0.024 0.000 0.804 91 E CA 0.681 57.096 56.400 0.024 0.000 3.893 91 E CB -0.257 29.460 29.700 0.028 0.000 2.177 91 E HN 0.494 nan 8.360 nan 0.000 0.334 92 N N -0.675 118.041 118.700 0.026 0.000 3.193 92 N HA 0.244 4.984 4.740 -0.000 0.000 0.234 92 N C -1.101 174.423 175.510 0.024 0.000 1.267 92 N CA 0.143 53.208 53.050 0.025 0.000 0.875 92 N CB 0.678 39.177 38.487 0.019 0.000 1.592 92 N HN 0.373 nan 8.380 nan 0.000 0.648 93 G N 1.275 110.091 108.800 0.026 0.000 2.667 93 G HA2 0.676 4.636 3.960 -0.000 0.000 0.310 93 G HA3 0.676 4.636 3.960 -0.000 0.000 0.310 93 G C -1.234 173.678 174.900 0.020 0.000 1.259 93 G CA -0.858 44.255 45.100 0.022 0.000 1.019 93 G HN 0.530 nan 8.290 nan 0.000 0.496 94 K N 0.529 120.939 120.400 0.017 0.000 2.502 94 K HA 0.515 4.835 4.320 -0.000 0.000 0.254 94 K C -0.908 175.699 176.600 0.013 0.000 0.947 94 K CA -0.825 55.472 56.287 0.016 0.000 0.834 94 K CB 2.570 35.080 32.500 0.015 0.000 1.112 94 K HN 0.218 nan 8.250 nan 0.000 0.427 95 K N 3.868 124.276 120.400 0.013 0.000 2.183 95 K HA 0.277 4.597 4.320 -0.000 0.000 0.274 95 K C 0.897 177.503 176.600 0.009 0.000 1.009 95 K CA -0.553 55.740 56.287 0.010 0.000 0.888 95 K CB 1.086 33.592 32.500 0.011 0.000 1.078 95 K HN 0.595 nan 8.250 nan 0.000 0.459 96 I N 1.672 122.246 120.570 0.007 0.000 2.811 96 I HA -0.328 3.842 4.170 -0.000 0.000 0.177 96 I C 0.415 176.536 176.117 0.007 0.000 0.903 96 I CA 1.354 62.657 61.300 0.006 0.000 1.250 96 I CB -0.197 37.806 38.000 0.004 0.000 0.979 96 I HN 0.585 nan 8.210 nan 0.000 0.372 97 R N -1.610 118.894 120.500 0.006 0.000 4.963 97 R HA 0.185 4.525 4.340 -0.000 0.000 0.301 97 R C -0.655 175.648 176.300 0.005 0.000 0.836 97 R CA 0.253 56.358 56.100 0.007 0.000 1.344 97 R CB -0.182 30.122 30.300 0.008 0.000 1.336 97 R HN 0.172 nan 8.270 nan 0.000 0.587 98 V N 1.827 121.744 119.914 0.005 0.000 3.191 98 V HA -0.396 3.724 4.120 -0.000 0.000 0.181 98 V C 1.112 177.208 176.094 0.003 0.000 0.444 98 V CA 1.943 64.245 62.300 0.004 0.000 1.114 98 V CB -1.948 29.877 31.823 0.004 0.000 1.275 98 V HN 0.857 nan 8.190 nan 0.000 1.153 99 C N -1.947 117.355 119.300 0.003 0.000 3.721 99 C HA 0.689 5.149 4.460 -0.000 0.000 0.562 99 C C 1.596 176.587 174.990 0.002 0.000 1.399 99 C CA 1.104 60.123 59.018 0.002 0.000 2.478 99 C CB 0.141 27.882 27.740 0.002 0.000 3.668 99 C HN 2.403 nan 8.230 nan 0.000 0.565 100 A N 1.581 124.403 122.820 0.003 0.000 6.880 100 A HA 0.083 4.403 4.320 -0.000 0.000 0.254 100 A C 0.318 177.904 177.584 0.003 0.000 2.140 100 A CA 1.861 53.900 52.037 0.004 0.000 0.766 100 A CB -1.446 17.556 19.000 0.002 0.000 0.986 100 A HN 1.067 nan 8.150 nan 0.000 0.395 101 K N 0.000 120.402 120.400 0.004 0.000 2.780 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 101 K CA 0.000 56.289 56.287 0.004 0.000 0.838 101 K CB 0.000 32.501 32.500 0.002 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543