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 1of9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEILcNLcTG LINTLENLLT TKGADKVKDY ISSLcNKASG FIATLcTKVL DATA SEQUENCE DFGIDKLIQL IEDKVDANAI cAKIHAc 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.921 3.960 -0.066 0.000 0.000 1 G C 0.000 174.868 174.900 -0.053 0.000 0.000 1 G CA 0.000 45.112 45.100 0.020 0.000 0.000 2 E N -0.415 119.759 120.200 -0.043 0.000 2.340 2 E HA -0.182 4.128 4.350 -0.066 0.000 0.240 2 E C 1.141 177.680 176.600 -0.102 0.000 1.154 2 E CA 0.647 57.012 56.400 -0.058 0.000 0.717 2 E CB -1.501 28.173 29.700 -0.044 0.000 1.250 2 E HN 0.511 nan 8.360 nan 0.000 0.386 3 I N -1.055 119.431 120.570 -0.139 0.000 2.260 3 I HA -0.056 4.074 4.170 -0.066 0.000 0.237 3 I C 1.298 177.343 176.117 -0.119 0.000 1.075 3 I CA 0.639 61.821 61.300 -0.198 0.000 1.376 3 I CB 0.101 37.905 38.000 -0.326 0.000 1.107 3 I HN 0.183 nan 8.210 nan 0.000 0.420 4 L N 0.321 121.493 121.223 -0.086 0.000 2.928 4 L HA 0.218 4.519 4.340 -0.066 0.000 0.318 4 L C 0.639 177.484 176.870 -0.041 0.000 1.305 4 L CA 0.103 54.910 54.840 -0.056 0.000 0.756 4 L CB 0.254 42.284 42.059 -0.049 0.000 1.155 4 L HN 0.404 nan 8.230 nan 0.000 0.561 5 c N -0.561 118.015 118.600 -0.039 0.000 2.473 5 c HA -0.119 4.412 4.570 -0.066 0.000 0.279 5 c C 2.404 176.485 174.090 -0.015 0.000 1.250 5 c CA 0.838 57.150 56.329 -0.027 0.000 1.713 5 c CB -0.793 41.703 42.510 -0.024 0.000 2.066 5 c HN 0.690 nan 8.230 nan 0.000 0.474 6 N N 0.722 119.413 118.700 -0.015 0.000 2.187 6 N HA -0.207 4.494 4.740 -0.066 0.000 0.194 6 N C 1.435 176.946 175.510 0.002 0.000 1.002 6 N CA 1.250 54.297 53.050 -0.006 0.000 0.882 6 N CB -0.298 38.184 38.487 -0.009 0.000 1.003 6 N HN 0.581 nan 8.380 nan 0.000 0.443 7 L N -0.594 120.626 121.223 -0.005 0.000 2.023 7 L HA -0.126 4.175 4.340 -0.066 0.000 0.205 7 L C 2.526 179.405 176.870 0.015 0.000 1.073 7 L CA 1.415 56.256 54.840 0.001 0.000 0.745 7 L CB -0.665 41.384 42.059 -0.017 0.000 0.900 7 L HN 0.429 nan 8.230 nan 0.000 0.435 8 c N -0.184 118.418 118.600 0.004 0.000 2.786 8 c HA -0.183 4.347 4.570 -0.066 0.000 0.290 8 c C 3.053 177.160 174.090 0.029 0.000 1.244 8 c CA 1.857 58.195 56.329 0.015 0.000 1.764 8 c CB -1.226 41.281 42.510 -0.006 0.000 2.097 8 c HN 0.755 nan 8.230 nan 0.000 0.456 9 T N -0.723 113.839 114.554 0.013 0.000 2.792 9 T HA -0.088 4.222 4.350 -0.066 0.000 0.268 9 T C 1.778 176.493 174.700 0.026 0.000 1.059 9 T CA 2.396 64.506 62.100 0.015 0.000 1.136 9 T CB -1.285 67.586 68.868 0.004 0.000 0.846 9 T HN 0.838 nan 8.240 nan 0.000 0.489 10 G N 1.599 110.418 108.800 0.031 0.000 2.408 10 G HA2 0.137 4.058 3.960 -0.066 0.000 0.215 10 G HA3 0.137 4.058 3.960 -0.066 0.000 0.215 10 G C 1.467 176.409 174.900 0.070 0.000 1.156 10 G CA 0.810 45.934 45.100 0.041 0.000 0.793 10 G HN 0.634 nan 8.290 nan 0.000 0.535 11 L N 0.087 121.374 121.223 0.105 0.000 2.131 11 L HA 0.213 4.514 4.340 -0.066 0.000 0.206 11 L C 2.334 179.282 176.870 0.129 0.000 1.087 11 L CA 0.904 55.862 54.840 0.197 0.000 0.767 11 L CB -0.719 41.519 42.059 0.300 0.000 0.917 11 L HN 0.007 nan 8.230 nan 0.000 0.441 12 I N 1.276 121.900 120.570 0.091 0.000 2.118 12 I HA -0.320 3.811 4.170 -0.066 0.000 0.241 12 I C 2.301 178.439 176.117 0.035 0.000 1.070 12 I CA 1.733 63.071 61.300 0.063 0.000 1.327 12 I CB -1.869 36.160 38.000 0.047 0.000 1.034 12 I HN 0.411 nan 8.210 nan 0.000 0.405 13 N N 0.134 118.850 118.700 0.026 0.000 2.192 13 N HA -0.165 4.535 4.740 -0.066 0.000 0.188 13 N C 1.769 177.274 175.510 -0.008 0.000 1.013 13 N CA 1.773 54.829 53.050 0.010 0.000 0.863 13 N CB -0.298 38.195 38.487 0.010 0.000 0.990 13 N HN 0.304 nan 8.380 nan 0.000 0.430 14 T N 0.290 114.835 114.554 -0.014 0.000 2.915 14 T HA 0.058 4.368 4.350 -0.066 0.000 0.269 14 T C 1.606 176.240 174.700 -0.109 0.000 1.071 14 T CA 0.528 62.583 62.100 -0.074 0.000 1.132 14 T CB -0.089 68.718 68.868 -0.102 0.000 0.878 14 T HN 0.170 nan 8.240 nan 0.000 0.479 15 L N 0.485 121.670 121.223 -0.064 0.000 2.275 15 L HA 0.024 4.324 4.340 -0.066 0.000 0.215 15 L C 2.523 179.371 176.870 -0.036 0.000 1.119 15 L CA 1.118 55.926 54.840 -0.053 0.000 0.790 15 L CB -0.480 41.584 42.059 0.008 0.000 0.919 15 L HN 0.287 nan 8.230 nan 0.000 0.443 16 E N 0.096 120.281 120.200 -0.025 0.000 2.274 16 E HA -0.149 4.162 4.350 -0.066 0.000 0.194 16 E C 1.582 178.166 176.600 -0.027 0.000 0.996 16 E CA 0.519 56.909 56.400 -0.017 0.000 0.840 16 E CB 0.186 29.882 29.700 -0.007 0.000 0.772 16 E HN 0.437 nan 8.360 nan 0.000 0.491 17 N N -0.106 118.568 118.700 -0.044 0.000 2.181 17 N HA -0.015 4.685 4.740 -0.066 0.000 0.207 17 N C 1.520 176.989 175.510 -0.068 0.000 1.182 17 N CA -0.127 52.895 53.050 -0.047 0.000 0.893 17 N CB 0.542 39.003 38.487 -0.044 0.000 1.032 17 N HN 0.046 nan 8.380 nan 0.000 0.513 18 L N 0.974 122.140 121.223 -0.095 0.000 1.908 18 L HA -0.176 4.125 4.340 -0.066 0.000 0.227 18 L C 1.530 178.351 176.870 -0.083 0.000 1.087 18 L CA 2.098 56.859 54.840 -0.132 0.000 0.797 18 L CB -0.400 41.552 42.059 -0.179 0.000 0.893 18 L HN 0.154 nan 8.230 nan 0.000 0.432 19 L N -3.906 117.280 121.223 -0.061 0.000 2.614 19 L HA 0.268 4.569 4.340 -0.066 0.000 0.185 19 L C 1.463 178.318 176.870 -0.026 0.000 1.098 19 L CA 0.818 55.635 54.840 -0.038 0.000 0.852 19 L CB -1.391 40.651 42.059 -0.029 0.000 1.213 19 L HN 0.258 nan 8.230 nan 0.000 0.491 20 T N -0.497 114.044 114.554 -0.021 0.000 3.580 20 T HA -0.307 4.003 4.350 -0.066 0.000 0.376 20 T C 0.804 175.497 174.700 -0.011 0.000 0.765 20 T CA 1.635 63.727 62.100 -0.013 0.000 1.870 20 T CB -0.705 68.155 68.868 -0.013 0.000 1.788 20 T HN 0.770 nan 8.240 nan 0.000 0.692 21 T N -1.915 112.633 114.554 -0.010 0.000 3.847 21 T HA 0.098 4.409 4.350 -0.066 0.000 0.323 21 T C 1.372 176.067 174.700 -0.008 0.000 0.888 21 T CA 0.553 62.648 62.100 -0.009 0.000 1.157 21 T CB -0.438 68.424 68.868 -0.010 0.000 1.070 21 T HN 0.181 nan 8.240 nan 0.000 0.538 22 K N 0.695 121.089 120.400 -0.009 0.000 1.978 22 K HA 0.086 4.366 4.320 -0.066 0.000 0.214 22 K C 1.739 178.337 176.600 -0.004 0.000 1.049 22 K CA 2.175 58.458 56.287 -0.007 0.000 0.939 22 K CB -0.459 32.035 32.500 -0.009 0.000 0.721 22 K HN 0.529 nan 8.250 nan 0.000 0.441 23 G N -3.103 105.694 108.800 -0.004 0.000 4.094 23 G HA2 0.230 4.151 3.960 -0.066 0.000 0.177 23 G HA3 0.230 4.151 3.960 -0.066 0.000 0.177 23 G C 0.188 175.088 174.900 0.000 0.000 1.135 23 G CA 0.731 45.830 45.100 -0.001 0.000 0.922 23 G HN 0.402 nan 8.290 nan 0.000 0.533 24 A N 0.351 123.171 122.820 0.001 0.000 3.756 24 A HA -0.108 4.173 4.320 -0.066 0.000 0.209 24 A C 1.135 178.727 177.584 0.015 0.000 1.296 24 A CA 1.438 53.479 52.037 0.006 0.000 1.253 24 A CB -1.981 17.023 19.000 0.006 0.000 1.064 24 A HN 0.372 nan 8.150 nan 0.000 0.818 25 D N -0.016 120.392 120.400 0.014 0.000 2.162 25 D HA -0.071 4.530 4.640 -0.066 0.000 0.205 25 D C 1.780 178.100 176.300 0.033 0.000 0.964 25 D CA 1.493 55.505 54.000 0.020 0.000 0.847 25 D CB -0.065 40.743 40.800 0.015 0.000 0.988 25 D HN 0.754 nan 8.370 nan 0.000 0.480 26 K N 1.813 122.231 120.400 0.030 0.000 2.442 26 K HA -0.059 4.221 4.320 -0.066 0.000 0.198 26 K C 1.730 178.378 176.600 0.079 0.000 1.042 26 K CA 0.547 56.862 56.287 0.046 0.000 0.958 26 K CB -0.412 32.102 32.500 0.024 0.000 0.766 26 K HN -0.082 nan 8.250 nan 0.000 0.474 27 V N 1.762 121.714 119.914 0.063 0.000 2.270 27 V HA -0.264 3.817 4.120 -0.066 0.000 0.245 27 V C 2.161 178.346 176.094 0.152 0.000 1.043 27 V CA 2.417 64.775 62.300 0.097 0.000 1.014 27 V CB -0.396 31.461 31.823 0.057 0.000 0.645 27 V HN 0.713 nan 8.190 nan 0.000 0.447 28 K N -0.823 119.634 120.400 0.095 0.000 2.365 28 K HA -0.140 4.141 4.320 -0.066 0.000 0.199 28 K C 1.732 178.377 176.600 0.074 0.000 1.045 28 K CA 1.767 58.101 56.287 0.078 0.000 0.962 28 K CB -0.303 32.227 32.500 0.049 0.000 0.759 28 K HN 0.395 nan 8.250 nan 0.000 0.469 29 D N 0.191 120.645 120.400 0.090 0.000 2.162 29 D HA -0.125 4.476 4.640 -0.066 0.000 0.203 29 D C 1.471 177.834 176.300 0.105 0.000 0.967 29 D CA 0.783 54.830 54.000 0.079 0.000 0.840 29 D CB 0.088 40.932 40.800 0.074 0.000 0.972 29 D HN 0.411 nan 8.370 nan 0.000 0.482 30 Y N 0.520 120.825 120.300 0.008 0.000 2.397 30 Y HA 0.140 4.650 4.550 -0.066 0.000 0.292 30 Y C 1.974 177.880 175.900 0.009 0.000 1.115 30 Y CA 0.610 58.715 58.100 0.008 0.000 1.208 30 Y CB -0.232 38.233 38.460 0.007 0.000 1.046 30 Y HN -0.185 nan 8.280 nan 0.000 0.552 31 I N -0.352 120.262 120.570 0.073 0.000 2.493 31 I HA -0.239 3.892 4.170 -0.066 0.000 0.254 31 I C 2.519 178.576 176.117 -0.100 0.000 1.160 31 I CA 1.253 62.531 61.300 -0.037 0.000 1.445 31 I CB -0.351 37.718 38.000 0.116 0.000 1.086 31 I HN 0.171 nan 8.210 nan 0.000 0.433 32 S N -0.471 115.196 115.700 -0.056 0.000 2.345 32 S HA -0.181 4.249 4.470 -0.066 0.000 0.219 32 S C 2.237 176.784 174.600 -0.087 0.000 1.031 32 S CA 1.645 59.816 58.200 -0.048 0.000 0.984 32 S CB -0.219 62.972 63.200 -0.015 0.000 0.874 32 S HN 0.428 nan 8.310 nan 0.000 0.451 33 S N 0.828 116.459 115.700 -0.116 0.000 2.370 33 S HA -0.042 4.389 4.470 -0.066 0.000 0.226 33 S C 1.780 176.280 174.600 -0.167 0.000 1.033 33 S CA 1.077 59.202 58.200 -0.125 0.000 1.011 33 S CB -0.393 62.734 63.200 -0.121 0.000 0.852 33 S HN 0.394 nan 8.310 nan 0.000 0.457 34 L N 0.056 121.111 121.223 -0.279 0.000 2.023 34 L HA -0.070 4.231 4.340 -0.066 0.000 0.205 34 L C 2.715 179.500 176.870 -0.142 0.000 1.073 34 L CA 1.247 55.931 54.840 -0.258 0.000 0.745 34 L CB -0.533 41.273 42.059 -0.421 0.000 0.900 34 L HN 0.434 nan 8.230 nan 0.000 0.435 35 c N 0.430 118.958 118.600 -0.120 0.000 2.422 35 c HA -0.148 4.383 4.570 -0.066 0.000 0.286 35 c C 1.876 175.936 174.090 -0.049 0.000 1.412 35 c CA 0.440 56.731 56.329 -0.063 0.000 1.786 35 c CB -1.581 40.905 42.510 -0.039 0.000 1.835 35 c HN 0.446 nan 8.230 nan 0.000 0.533 36 N N 0.315 118.979 118.700 -0.061 0.000 3.111 36 N HA 0.013 4.713 4.740 -0.066 0.000 0.302 36 N C 0.162 175.649 175.510 -0.039 0.000 1.317 36 N CA 0.354 53.379 53.050 -0.043 0.000 1.151 36 N CB -0.264 38.197 38.487 -0.044 0.000 1.456 36 N HN 0.511 nan 8.380 nan 0.000 0.547 37 K N -0.144 120.236 120.400 -0.034 0.000 3.199 37 K HA 0.270 4.551 4.320 -0.066 0.000 0.181 37 K C -0.464 176.128 176.600 -0.015 0.000 1.067 37 K CA -0.293 55.978 56.287 -0.026 0.000 1.021 37 K CB 0.040 32.518 32.500 -0.036 0.000 0.688 37 K HN 0.188 nan 8.250 nan 0.000 0.415 38 A N -0.309 122.506 122.820 -0.007 0.000 2.417 38 A HA 0.346 4.627 4.320 -0.066 0.000 0.224 38 A C 0.769 178.363 177.584 0.016 0.000 2.273 38 A CA 0.585 52.627 52.037 0.009 0.000 1.018 38 A CB -0.233 18.773 19.000 0.009 0.000 1.400 38 A HN 0.308 nan 8.150 nan 0.000 0.580 39 S N -0.707 115.001 115.700 0.013 0.000 3.477 39 S HA -0.006 4.424 4.470 -0.066 0.000 0.371 39 S C 0.386 175.001 174.600 0.026 0.000 0.965 39 S CA 1.419 59.627 58.200 0.013 0.000 1.239 39 S CB -1.449 61.756 63.200 0.007 0.000 0.918 39 S HN 2.030 nan 8.310 nan 0.000 0.498 40 G N 0.263 109.087 108.800 0.041 0.000 2.619 40 G HA2 0.417 4.337 3.960 -0.066 0.000 0.146 40 G HA3 0.417 4.337 3.960 -0.066 0.000 0.146 40 G C -0.039 174.924 174.900 0.104 0.000 1.192 40 G CA -0.015 45.127 45.100 0.070 0.000 1.063 40 G HN 0.407 nan 8.290 nan 0.000 0.538 41 F N 1.173 121.117 119.950 -0.009 0.000 2.250 41 F HA 0.008 4.536 4.527 0.002 0.000 0.301 41 F C 2.185 177.972 175.800 -0.021 0.000 1.077 41 F CA 1.961 59.956 58.000 -0.007 0.000 1.348 41 F CB -0.091 38.906 39.000 -0.005 0.000 1.040 41 F HN 0.157 nan 8.300 nan 0.000 0.509 42 I N -0.200 120.547 120.570 0.295 0.000 3.578 42 I HA 0.155 4.286 4.170 -0.066 0.000 0.295 42 I C 2.402 178.549 176.117 0.049 0.000 1.280 42 I CA 0.721 62.120 61.300 0.165 0.000 1.347 42 I CB -1.683 36.376 38.000 0.099 0.000 1.051 42 I HN 0.081 nan 8.210 nan 0.000 0.460 43 A N 1.051 123.892 122.820 0.035 0.000 1.882 43 A HA -0.387 3.894 4.320 -0.066 0.000 0.220 43 A C 2.520 180.098 177.584 -0.010 0.000 1.253 43 A CA 3.126 55.165 52.037 0.004 0.000 0.664 43 A CB -1.539 17.457 19.000 -0.006 0.000 0.838 43 A HN 0.439 nan 8.150 nan 0.000 0.460 44 T N -0.942 113.593 114.554 -0.031 0.000 2.881 44 T HA -0.020 4.291 4.350 -0.066 0.000 0.270 44 T C 1.721 176.407 174.700 -0.023 0.000 1.068 44 T CA 1.310 63.394 62.100 -0.027 0.000 1.131 44 T CB -0.451 68.391 68.868 -0.043 0.000 0.871 44 T HN 0.340 nan 8.240 nan 0.000 0.479 45 L N 0.100 121.300 121.223 -0.038 0.000 2.056 45 L HA -0.043 4.258 4.340 -0.066 0.000 0.207 45 L C 2.999 179.853 176.870 -0.028 0.000 1.078 45 L CA 1.165 55.967 54.840 -0.062 0.000 0.749 45 L CB -0.997 41.022 42.059 -0.067 0.000 0.901 45 L HN 0.454 nan 8.230 nan 0.000 0.433 46 c N 0.073 118.667 118.600 -0.010 0.000 2.473 46 c HA -0.171 4.360 4.570 -0.066 0.000 0.279 46 c C 2.931 177.028 174.090 0.011 0.000 1.250 46 c CA 1.538 57.866 56.329 -0.001 0.000 1.713 46 c CB -0.530 41.980 42.510 -0.001 0.000 2.066 46 c HN 0.456 nan 8.230 nan 0.000 0.474 47 T N 0.476 115.036 114.554 0.011 0.000 3.025 47 T HA -0.126 4.185 4.350 -0.066 0.000 0.270 47 T C 1.890 176.613 174.700 0.038 0.000 1.126 47 T CA 0.996 63.109 62.100 0.021 0.000 1.105 47 T CB -0.278 68.598 68.868 0.014 0.000 0.884 47 T HN 0.452 nan 8.240 nan 0.000 0.522 48 K N 0.783 121.201 120.400 0.031 0.000 2.001 48 K HA 0.012 4.292 4.320 -0.066 0.000 0.208 48 K C 2.279 178.934 176.600 0.091 0.000 1.048 48 K CA 0.835 57.150 56.287 0.045 0.000 0.932 48 K CB -0.785 31.719 32.500 0.007 0.000 0.715 48 K HN 0.200 nan 8.250 nan 0.000 0.437 49 V N 2.443 122.402 119.914 0.075 0.000 2.287 49 V HA -0.264 3.817 4.120 -0.066 0.000 0.248 49 V C 2.426 178.624 176.094 0.173 0.000 1.053 49 V CA 1.592 63.975 62.300 0.139 0.000 1.027 49 V CB -0.456 31.419 31.823 0.088 0.000 0.646 49 V HN 0.238 nan 8.190 nan 0.000 0.447 50 L N -0.490 120.793 121.223 0.100 0.000 2.012 50 L HA -0.208 4.092 4.340 -0.066 0.000 0.210 50 L C 2.303 179.221 176.870 0.079 0.000 1.073 50 L CA 1.936 56.820 54.840 0.074 0.000 0.748 50 L CB -1.085 41.001 42.059 0.044 0.000 0.891 50 L HN 0.275 nan 8.230 nan 0.000 0.431 51 D N -0.218 120.237 120.400 0.092 0.000 2.149 51 D HA -0.191 4.409 4.640 -0.066 0.000 0.198 51 D C 1.833 178.210 176.300 0.129 0.000 0.990 51 D CA 1.155 55.209 54.000 0.090 0.000 0.839 51 D CB -0.114 40.740 40.800 0.089 0.000 0.948 51 D HN 0.240 nan 8.370 nan 0.000 0.460 52 F N 0.182 120.140 119.950 0.013 0.000 2.118 52 F HA 0.216 4.706 4.527 -0.061 0.000 0.293 52 F C 1.002 176.810 175.800 0.013 0.000 1.102 52 F CA 1.664 59.672 58.000 0.015 0.000 1.247 52 F CB 0.221 39.231 39.000 0.018 0.000 1.017 52 F HN 0.001 nan 8.300 nan 0.000 0.475 53 G N 0.110 108.913 108.800 0.004 0.000 2.951 53 G HA2 -0.038 3.883 3.960 -0.066 0.000 0.508 53 G HA3 -0.038 3.883 3.960 -0.066 0.000 0.508 53 G C 0.159 175.065 174.900 0.009 0.000 1.203 53 G CA -0.266 44.771 45.100 -0.105 0.000 1.209 53 G HN 0.307 nan 8.290 nan 0.000 0.552 54 I N 1.174 121.786 120.570 0.068 0.000 2.236 54 I HA -0.162 3.968 4.170 -0.066 0.000 0.249 54 I C 2.255 178.414 176.117 0.070 0.000 1.102 54 I CA 2.042 63.400 61.300 0.098 0.000 1.365 54 I CB -0.219 37.827 38.000 0.077 0.000 1.051 54 I HN 0.496 nan 8.210 nan 0.000 0.420 55 D N 0.549 120.956 120.400 0.012 0.000 2.178 55 D HA -0.118 4.482 4.640 -0.066 0.000 0.202 55 D C 2.196 178.483 176.300 -0.023 0.000 0.974 55 D CA 0.818 54.815 54.000 -0.005 0.000 0.841 55 D CB -0.038 40.745 40.800 -0.029 0.000 0.953 55 D HN 0.233 nan 8.370 nan 0.000 0.478 56 K N 0.272 120.608 120.400 -0.107 0.000 2.002 56 K HA -0.098 4.182 4.320 -0.066 0.000 0.209 56 K C 2.257 178.928 176.600 0.118 0.000 1.048 56 K CA 0.548 56.712 56.287 -0.205 0.000 0.930 56 K CB -0.785 31.182 32.500 -0.889 0.000 0.714 56 K HN 0.204 nan 8.250 nan 0.000 0.438 57 L N 1.092 122.533 121.223 0.363 0.000 2.089 57 L HA -0.216 4.084 4.340 -0.066 0.000 0.213 57 L C 2.393 179.372 176.870 0.183 0.000 1.079 57 L CA 1.383 56.456 54.840 0.389 0.000 0.758 57 L CB -0.420 41.815 42.059 0.293 0.000 0.891 57 L HN 0.134 nan 8.230 nan 0.000 0.433 58 I N -1.706 118.935 120.570 0.119 0.000 2.439 58 I HA -0.241 3.890 4.170 -0.066 0.000 0.251 58 I C 2.525 178.676 176.117 0.057 0.000 1.139 58 I CA 0.850 62.192 61.300 0.070 0.000 1.438 58 I CB -0.315 37.714 38.000 0.048 0.000 1.085 58 I HN 0.331 nan 8.210 nan 0.000 0.427 59 Q N 0.596 120.429 119.800 0.054 0.000 2.079 59 Q HA -0.153 4.147 4.340 -0.066 0.000 0.200 59 Q C 2.467 178.501 176.000 0.057 0.000 0.974 59 Q CA 1.379 57.204 55.803 0.036 0.000 0.840 59 Q CB -0.070 28.670 28.738 0.005 0.000 0.898 59 Q HN 0.543 nan 8.270 nan 0.000 0.430 60 L N 0.109 121.392 121.223 0.100 0.000 2.012 60 L HA -0.244 4.056 4.340 -0.066 0.000 0.210 60 L C 2.468 179.377 176.870 0.065 0.000 1.073 60 L CA 1.029 55.930 54.840 0.102 0.000 0.748 60 L CB -0.563 41.589 42.059 0.155 0.000 0.891 60 L HN 0.239 nan 8.230 nan 0.000 0.431 61 I N -0.050 120.558 120.570 0.062 0.000 2.151 61 I HA -0.325 3.806 4.170 -0.066 0.000 0.243 61 I C 2.683 178.819 176.117 0.031 0.000 1.080 61 I CA 1.473 62.798 61.300 0.041 0.000 1.339 61 I CB -0.206 37.817 38.000 0.038 0.000 1.039 61 I HN 0.261 nan 8.210 nan 0.000 0.409 62 E N -0.014 120.204 120.200 0.030 0.000 2.147 62 E HA -0.322 3.988 4.350 -0.066 0.000 0.199 62 E C 1.618 178.230 176.600 0.020 0.000 1.005 62 E CA 2.085 58.497 56.400 0.021 0.000 0.810 62 E CB -0.242 29.468 29.700 0.018 0.000 0.736 62 E HN 0.617 nan 8.360 nan 0.000 0.460 63 D N -0.501 119.914 120.400 0.026 0.000 2.092 63 D HA -0.078 4.522 4.640 -0.066 0.000 0.203 63 D C 0.673 176.986 176.300 0.021 0.000 0.978 63 D CA 1.166 55.180 54.000 0.023 0.000 0.861 63 D CB 0.353 41.171 40.800 0.030 0.000 1.005 63 D HN -0.162 nan 8.370 nan 0.000 0.450 64 K N -0.757 119.658 120.400 0.024 0.000 3.496 64 K HA 0.159 4.439 4.320 -0.066 0.000 0.135 64 K C -1.913 174.700 176.600 0.022 0.000 1.127 64 K CA -0.015 56.284 56.287 0.020 0.000 0.813 64 K CB 0.363 32.873 32.500 0.016 0.000 0.831 64 K HN -0.032 nan 8.250 nan 0.000 0.389 65 V N 2.103 122.034 119.914 0.028 0.000 2.311 65 V HA 0.291 4.372 4.120 -0.066 0.000 0.275 65 V C 0.209 176.317 176.094 0.023 0.000 1.022 65 V CA -0.921 61.396 62.300 0.028 0.000 0.830 65 V CB 0.986 32.834 31.823 0.042 0.000 1.012 65 V HN 0.295 nan 8.190 nan 0.000 0.452 66 D N 3.447 123.856 120.400 0.015 0.000 2.243 66 D HA 0.139 4.739 4.640 -0.066 0.000 0.237 66 D C 1.397 177.705 176.300 0.012 0.000 1.364 66 D CA 0.615 54.623 54.000 0.012 0.000 0.927 66 D CB 0.557 41.362 40.800 0.008 0.000 1.216 66 D HN 0.551 nan 8.370 nan 0.000 0.517 67 A N -0.252 122.574 122.820 0.011 0.000 2.072 67 A HA -0.101 4.180 4.320 -0.066 0.000 0.216 67 A C 1.800 179.385 177.584 0.002 0.000 1.156 67 A CA 0.843 52.887 52.037 0.012 0.000 0.701 67 A CB -0.337 18.672 19.000 0.015 0.000 0.816 67 A HN 0.385 nan 8.150 nan 0.000 0.458 68 N N 0.521 119.221 118.700 -0.001 0.000 2.182 68 N HA 0.022 4.722 4.740 -0.066 0.000 0.186 68 N C 1.935 177.437 175.510 -0.013 0.000 1.036 68 N CA 1.553 54.599 53.050 -0.006 0.000 0.850 68 N CB -0.501 37.985 38.487 -0.002 0.000 1.010 68 N HN 0.283 nan 8.380 nan 0.000 0.432 69 A N 1.210 124.025 122.820 -0.009 0.000 1.997 69 A HA -0.144 4.137 4.320 -0.066 0.000 0.221 69 A C 2.149 179.713 177.584 -0.034 0.000 1.172 69 A CA 1.043 53.072 52.037 -0.013 0.000 0.645 69 A CB -0.619 18.380 19.000 -0.002 0.000 0.813 69 A HN 0.316 nan 8.150 nan 0.000 0.454 70 I N -1.185 119.367 120.570 -0.031 0.000 2.439 70 I HA -0.157 3.974 4.170 -0.066 0.000 0.251 70 I C 2.552 178.601 176.117 -0.114 0.000 1.139 70 I CA 0.878 62.142 61.300 -0.059 0.000 1.438 70 I CB -0.901 37.097 38.000 -0.003 0.000 1.085 70 I HN 0.513 nan 8.210 nan 0.000 0.427 71 c N 0.533 119.092 118.600 -0.068 0.000 2.675 71 c HA -0.005 4.525 4.570 -0.066 0.000 0.285 71 c C 3.089 177.134 174.090 -0.075 0.000 1.282 71 c CA 1.131 57.417 56.329 -0.071 0.000 1.708 71 c CB -1.066 41.422 42.510 -0.037 0.000 2.134 71 c HN 0.572 nan 8.230 nan 0.000 0.494 72 A N 0.720 123.517 122.820 -0.038 0.000 2.054 72 A HA -0.288 3.992 4.320 -0.066 0.000 0.223 72 A C 2.192 179.763 177.584 -0.022 0.000 1.169 72 A CA 2.344 54.376 52.037 -0.007 0.000 0.655 72 A CB -0.762 18.239 19.000 0.002 0.000 0.812 72 A HN 0.724 nan 8.150 nan 0.000 0.462 73 K N 0.638 120.985 120.400 -0.089 0.000 1.971 73 K HA -0.181 4.099 4.320 -0.066 0.000 0.221 73 K C 1.737 178.249 176.600 -0.147 0.000 1.050 73 K CA 2.180 58.377 56.287 -0.149 0.000 0.967 73 K CB -0.614 31.720 32.500 -0.278 0.000 0.733 73 K HN 0.639 nan 8.250 nan 0.000 0.445 74 I N 0.271 120.698 120.570 -0.238 0.000 3.241 74 I HA -0.101 4.030 4.170 -0.066 0.000 0.280 74 I C 0.410 176.531 176.117 0.007 0.000 1.320 74 I CA 1.018 62.224 61.300 -0.157 0.000 1.413 74 I CB -2.009 35.864 38.000 -0.213 0.000 1.060 74 I HN 0.587 nan 8.210 nan 0.000 0.500 75 H N 1.319 120.343 119.070 -0.076 0.000 3.194 75 H HA -0.124 4.388 4.556 -0.073 0.000 0.347 75 H C -0.156 175.174 175.328 0.004 0.000 1.106 75 H CA 0.488 56.521 56.048 -0.026 0.000 1.110 75 H CB -0.890 28.864 29.762 -0.012 0.000 1.586 75 H HN 0.537 nan 8.280 nan 0.000 0.391 76 A N 3.515 126.261 122.820 -0.124 0.000 2.585 76 A HA 0.466 4.747 4.320 -0.066 0.000 0.266 76 A C 0.504 178.052 177.584 -0.060 0.000 1.178 76 A CA 0.598 52.541 52.037 -0.156 0.000 0.966 76 A CB 0.503 19.441 19.000 -0.103 0.000 1.170 76 A HN 0.534 nan 8.150 nan 0.000 0.558 77 c N 0.000 118.609 118.600 0.016 0.000 0.000 77 c HA 0.000 4.531 4.570 -0.066 0.000 0.000 77 c CA 0.000 56.349 56.329 0.034 0.000 0.000 77 c CB 0.000 42.518 42.510 0.013 0.000 0.000 77 c HN 0.000 nan 8.230 nan 0.000 0.000