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 2ehs_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLEERVKEII AEQLGVEKEK ITPEAKFVED LGADSLDVVE LIMAFEEEFG DATA SEQUENCE IEIPDEDAEK IQTVGDVINY LKEKV 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.674 174.600 0.123 0.000 0.000 1 S CA 0.000 58.245 58.200 0.076 0.000 0.000 1 S CB 0.000 63.234 63.200 0.057 0.000 0.000 2 L N 1.003 122.309 121.223 0.138 0.000 2.012 2 L HA -0.087 4.250 4.340 -0.005 0.000 0.210 2 L C 2.293 179.271 176.870 0.180 0.000 1.073 2 L CA 2.209 57.175 54.840 0.210 0.000 0.748 2 L CB -0.549 41.566 42.059 0.093 0.000 0.891 2 L HN 0.893 nan 8.230 nan 0.000 0.431 3 E N 0.316 120.574 120.200 0.097 0.000 2.077 3 E HA -0.239 4.108 4.350 -0.005 0.000 0.193 3 E C 2.043 178.710 176.600 0.112 0.000 0.989 3 E CA 1.681 58.130 56.400 0.081 0.000 0.800 3 E CB -0.221 29.506 29.700 0.046 0.000 0.746 3 E HN 0.594 nan 8.360 nan 0.000 0.452 4 E N 0.333 120.596 120.200 0.105 0.000 2.077 4 E HA -0.139 4.208 4.350 -0.005 0.000 0.193 4 E C 2.165 178.841 176.600 0.127 0.000 0.989 4 E CA 0.834 57.292 56.400 0.097 0.000 0.800 4 E CB -0.124 29.619 29.700 0.072 0.000 0.746 4 E HN 0.170 nan 8.360 nan 0.000 0.452 5 R N 0.443 121.045 120.500 0.169 0.000 2.092 5 R HA -0.082 4.255 4.340 -0.005 0.000 0.231 5 R C 2.450 178.925 176.300 0.291 0.000 1.119 5 R CA 0.908 57.120 56.100 0.186 0.000 0.970 5 R CB -0.292 30.110 30.300 0.171 0.000 0.864 5 R HN 0.035 nan 8.270 nan 0.000 0.440 6 V N 1.610 121.745 119.914 0.369 0.000 2.343 6 V HA -0.259 3.858 4.120 -0.005 0.000 0.247 6 V C 2.099 178.389 176.094 0.326 0.000 1.051 6 V CA 1.736 64.279 62.300 0.405 0.000 1.036 6 V CB -0.363 31.593 31.823 0.222 0.000 0.654 6 V HN 0.304 nan 8.190 nan 0.000 0.451 7 K N -0.147 120.381 120.400 0.214 0.000 2.063 7 K HA -0.254 4.063 4.320 -0.005 0.000 0.208 7 K C 2.206 178.893 176.600 0.145 0.000 1.048 7 K CA 1.783 58.169 56.287 0.166 0.000 0.928 7 K CB -0.198 32.368 32.500 0.111 0.000 0.713 7 K HN 0.385 nan 8.250 nan 0.000 0.442 8 E N 1.565 121.842 120.200 0.127 0.000 2.077 8 E HA -0.134 4.213 4.350 -0.005 0.000 0.193 8 E C 1.728 178.376 176.600 0.080 0.000 0.989 8 E CA 1.159 57.610 56.400 0.086 0.000 0.800 8 E CB -0.209 29.529 29.700 0.062 0.000 0.746 8 E HN 0.250 nan 8.360 nan 0.000 0.452 9 I N 0.209 120.850 120.570 0.118 0.000 2.163 9 I HA -0.289 3.878 4.170 -0.005 0.000 0.243 9 I C 2.335 178.469 176.117 0.028 0.000 1.085 9 I CA 1.274 62.610 61.300 0.060 0.000 1.347 9 I CB -0.308 37.766 38.000 0.125 0.000 1.044 9 I HN 0.165 nan 8.210 nan 0.000 0.408 10 I N 0.613 121.266 120.570 0.137 0.000 2.252 10 I HA -0.258 3.909 4.170 -0.005 0.000 0.245 10 I C 2.791 178.965 176.117 0.095 0.000 1.102 10 I CA 1.291 62.678 61.300 0.146 0.000 1.385 10 I CB -0.500 37.687 38.000 0.312 0.000 1.064 10 I HN 0.174 nan 8.210 nan 0.000 0.414 11 A N 0.233 123.107 122.820 0.091 0.000 1.902 11 A HA -0.261 4.056 4.320 -0.005 0.000 0.217 11 A C 2.319 179.923 177.584 0.034 0.000 1.181 11 A CA 1.887 53.961 52.037 0.062 0.000 0.623 11 A CB -0.622 18.413 19.000 0.058 0.000 0.818 11 A HN 0.489 nan 8.150 nan 0.000 0.443 12 E N -0.981 119.232 120.200 0.021 0.000 2.110 12 E HA -0.272 4.075 4.350 -0.005 0.000 0.193 12 E C 2.176 178.767 176.600 -0.015 0.000 0.988 12 E CA 1.496 57.895 56.400 -0.001 0.000 0.804 12 E CB -0.062 29.631 29.700 -0.011 0.000 0.745 12 E HN 0.649 nan 8.360 nan 0.000 0.458 13 Q N 0.258 120.041 119.800 -0.028 0.000 2.062 13 Q HA -0.018 4.319 4.340 -0.005 0.000 0.196 13 Q C 1.900 177.888 176.000 -0.020 0.000 0.967 13 Q CA 1.343 57.118 55.803 -0.046 0.000 0.832 13 Q CB 0.063 28.742 28.738 -0.098 0.000 0.899 13 Q HN 0.343 nan 8.270 nan 0.000 0.442 14 L N -1.384 119.844 121.223 0.007 0.000 2.477 14 L HA 0.350 4.687 4.340 -0.005 0.000 0.220 14 L C 1.023 177.909 176.870 0.028 0.000 1.106 14 L CA 0.293 55.150 54.840 0.027 0.000 0.851 14 L CB -0.077 42.022 42.059 0.066 0.000 0.994 14 L HN 0.454 nan 8.230 nan 0.000 0.462 15 G N 1.821 110.636 108.800 0.025 0.000 2.246 15 G HA2 -0.224 3.734 3.960 -0.005 0.000 0.273 15 G HA3 -0.224 3.734 3.960 -0.005 0.000 0.273 15 G C 0.081 174.998 174.900 0.029 0.000 1.055 15 G CA 0.354 45.468 45.100 0.022 0.000 0.851 15 G HN 0.271 nan 8.290 nan 0.000 0.500 16 V N -3.568 116.370 119.914 0.040 0.000 2.667 16 V HA 0.786 4.903 4.120 -0.005 0.000 0.308 16 V C 0.518 176.636 176.094 0.040 0.000 1.048 16 V CA -1.563 60.762 62.300 0.042 0.000 0.928 16 V CB 2.037 33.894 31.823 0.055 0.000 1.004 16 V HN 0.322 nan 8.190 nan 0.000 0.444 17 E N 1.650 121.870 120.200 0.032 0.000 2.392 17 E HA 0.135 4.482 4.350 -0.005 0.000 0.264 17 E C 0.609 177.230 176.600 0.036 0.000 1.024 17 E CA -0.112 56.306 56.400 0.030 0.000 0.903 17 E CB 1.021 30.734 29.700 0.023 0.000 0.963 17 E HN 0.692 nan 8.360 nan 0.000 0.432 18 K N 2.404 122.826 120.400 0.037 0.000 2.209 18 K HA -0.192 4.125 4.320 -0.005 0.000 0.204 18 K C 1.398 178.018 176.600 0.034 0.000 1.048 18 K CA 1.157 57.470 56.287 0.043 0.000 0.940 18 K CB 0.071 32.597 32.500 0.044 0.000 0.729 18 K HN 0.391 nan 8.250 nan 0.000 0.451 19 E N 0.614 120.829 120.200 0.025 0.000 2.333 19 E HA -0.115 4.232 4.350 -0.005 0.000 0.198 19 E C 1.179 177.788 176.600 0.015 0.000 1.007 19 E CA 0.911 57.322 56.400 0.018 0.000 0.845 19 E CB 0.211 29.920 29.700 0.015 0.000 0.766 19 E HN 0.059 nan 8.360 nan 0.000 0.507 20 K N -0.136 120.275 120.400 0.018 0.000 2.374 20 K HA 0.190 4.507 4.320 -0.005 0.000 0.196 20 K C 0.212 176.818 176.600 0.010 0.000 1.023 20 K CA 0.086 56.380 56.287 0.012 0.000 1.103 20 K CB 0.606 33.115 32.500 0.015 0.000 0.848 20 K HN 0.191 nan 8.250 nan 0.000 0.528 21 I N 3.439 124.023 120.570 0.022 0.000 2.213 21 I HA -0.008 4.159 4.170 -0.005 0.000 0.295 21 I C 0.399 176.518 176.117 0.003 0.000 1.172 21 I CA -0.183 61.132 61.300 0.025 0.000 1.443 21 I CB -0.314 37.727 38.000 0.069 0.000 1.491 21 I HN -0.040 nan 8.210 nan 0.000 0.652 22 T N 0.882 115.421 114.554 -0.025 0.000 2.943 22 T HA 0.378 4.725 4.350 -0.005 0.000 0.284 22 T C -1.810 172.851 174.700 -0.065 0.000 1.015 22 T CA -2.033 60.047 62.100 -0.033 0.000 1.042 22 T CB 1.836 70.686 68.868 -0.030 0.000 1.055 22 T HN 0.033 nan 8.240 nan 0.000 0.500 23 P HA -0.107 nan 4.420 nan 0.000 0.217 23 P C 1.274 178.514 177.300 -0.101 0.000 1.151 23 P CA 1.018 64.074 63.100 -0.075 0.000 0.849 23 P CB 0.113 31.782 31.700 -0.051 0.000 0.787 24 E N -1.067 119.082 120.200 -0.085 0.000 2.489 24 E HA 0.132 4.479 4.350 -0.005 0.000 0.193 24 E C 0.742 177.273 176.600 -0.114 0.000 1.057 24 E CA 0.006 56.353 56.400 -0.088 0.000 0.866 24 E CB -0.378 29.287 29.700 -0.059 0.000 0.916 24 E HN 0.132 nan 8.360 nan 0.000 0.500 25 A N 1.798 124.534 122.820 -0.140 0.000 2.492 25 A HA 0.093 4.410 4.320 -0.005 0.000 0.254 25 A C 0.221 177.642 177.584 -0.272 0.000 1.091 25 A CA 0.020 51.960 52.037 -0.161 0.000 0.768 25 A CB 0.079 18.998 19.000 -0.135 0.000 1.028 25 A HN -0.084 nan 8.150 nan 0.000 0.498 26 K N 2.410 122.696 120.400 -0.191 0.000 2.276 26 K HA 0.261 4.578 4.320 -0.005 0.000 0.283 26 K C -0.120 176.389 176.600 -0.152 0.000 1.044 26 K CA -0.264 55.908 56.287 -0.191 0.000 0.944 26 K CB 0.493 32.952 32.500 -0.068 0.000 1.012 26 K HN 0.631 nan 8.250 nan 0.000 0.472 27 F N 1.241 121.207 119.950 0.027 0.000 2.091 27 F HA -0.274 4.250 4.527 -0.005 0.000 0.299 27 F C 2.071 177.885 175.800 0.023 0.000 1.103 27 F CA 1.174 59.195 58.000 0.036 0.000 1.228 27 F CB -0.555 38.475 39.000 0.050 0.000 0.984 27 F HN 0.308 nan 8.300 nan 0.000 0.477 28 V N -0.398 119.636 119.914 0.201 0.000 2.256 28 V HA -0.191 3.926 4.120 -0.005 0.000 0.240 28 V C 2.146 178.280 176.094 0.066 0.000 1.036 28 V CA 1.847 64.216 62.300 0.114 0.000 1.008 28 V CB -0.661 31.215 31.823 0.088 0.000 0.648 28 V HN 0.123 nan 8.190 nan 0.000 0.453 29 E N 0.403 120.628 120.200 0.042 0.000 2.110 29 E HA -0.165 4.182 4.350 -0.005 0.000 0.193 29 E C 1.766 178.374 176.600 0.013 0.000 0.988 29 E CA 1.485 57.898 56.400 0.021 0.000 0.804 29 E CB -0.142 29.562 29.700 0.007 0.000 0.745 29 E HN 0.609 nan 8.360 nan 0.000 0.458 30 D N -0.897 119.507 120.400 0.006 0.000 2.379 30 D HA 0.093 4.730 4.640 -0.005 0.000 0.218 30 D C 1.331 177.641 176.300 0.017 0.000 1.006 30 D CA 0.408 54.407 54.000 -0.001 0.000 0.893 30 D CB 0.447 41.229 40.800 -0.030 0.000 1.019 30 D HN 0.160 nan 8.370 nan 0.000 0.503 31 L N -0.024 121.225 121.223 0.044 0.000 2.728 31 L HA 0.310 4.647 4.340 -0.005 0.000 0.238 31 L C 1.087 178.006 176.870 0.082 0.000 1.143 31 L CA 0.053 54.938 54.840 0.075 0.000 0.937 31 L CB 0.377 42.514 42.059 0.130 0.000 1.225 31 L HN 0.010 nan 8.230 nan 0.000 0.507 32 G N 1.244 110.084 108.800 0.068 0.000 2.198 32 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.260 32 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.260 32 G C 0.413 175.349 174.900 0.060 0.000 1.025 32 G CA 0.253 45.386 45.100 0.055 0.000 0.769 32 G HN 0.514 nan 8.290 nan 0.000 0.507 33 A N 0.182 123.055 122.820 0.088 0.000 2.440 33 A HA 0.573 4.890 4.320 -0.005 0.000 0.251 33 A C 0.657 178.267 177.584 0.044 0.000 1.089 33 A CA 0.528 52.606 52.037 0.069 0.000 0.779 33 A CB 0.366 19.428 19.000 0.103 0.000 1.022 33 A HN 0.828 nan 8.150 nan 0.000 0.492 34 D N 0.904 121.315 120.400 0.018 0.000 2.529 34 D HA 0.344 4.981 4.640 -0.005 0.000 0.273 34 D C 1.337 177.637 176.300 -0.000 0.000 1.197 34 D CA 0.093 54.099 54.000 0.011 0.000 1.070 34 D CB 0.075 40.877 40.800 0.004 0.000 1.134 34 D HN 0.382 nan 8.370 nan 0.000 0.590 35 S N -0.523 115.176 115.700 -0.002 0.000 2.370 35 S HA -0.237 4.230 4.470 -0.005 0.000 0.226 35 S C 1.827 176.412 174.600 -0.024 0.000 1.033 35 S CA 0.993 59.188 58.200 -0.009 0.000 1.011 35 S CB -0.658 62.538 63.200 -0.006 0.000 0.852 35 S HN 0.468 nan 8.310 nan 0.000 0.457 36 L N 2.438 123.646 121.223 -0.025 0.000 2.056 36 L HA -0.015 4.322 4.340 -0.005 0.000 0.207 36 L C 1.777 178.614 176.870 -0.055 0.000 1.078 36 L CA 1.970 56.789 54.840 -0.035 0.000 0.749 36 L CB -1.037 41.005 42.059 -0.029 0.000 0.901 36 L HN 0.124 nan 8.230 nan 0.000 0.433 37 D N -0.607 119.762 120.400 -0.052 0.000 2.104 37 D HA -0.181 4.456 4.640 -0.005 0.000 0.194 37 D C 2.314 178.538 176.300 -0.127 0.000 0.994 37 D CA 1.802 55.755 54.000 -0.078 0.000 0.830 37 D CB -0.281 40.488 40.800 -0.050 0.000 0.959 37 D HN 0.294 nan 8.370 nan 0.000 0.452 38 V N 0.858 120.709 119.914 -0.106 0.000 2.287 38 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 38 V C 2.718 178.729 176.094 -0.138 0.000 1.053 38 V CA 1.051 63.265 62.300 -0.143 0.000 1.027 38 V CB -0.511 31.271 31.823 -0.069 0.000 0.646 38 V HN 0.051 nan 8.190 nan 0.000 0.447 39 V N -0.131 119.727 119.914 -0.093 0.000 2.343 39 V HA -0.268 3.849 4.120 -0.005 0.000 0.247 39 V C 2.444 178.473 176.094 -0.108 0.000 1.051 39 V CA 2.132 64.384 62.300 -0.079 0.000 1.036 39 V CB -0.612 31.179 31.823 -0.053 0.000 0.654 39 V HN 0.629 nan 8.190 nan 0.000 0.451 40 E N -0.294 119.830 120.200 -0.126 0.000 2.150 40 E HA -0.152 4.195 4.350 -0.005 0.000 0.193 40 E C 2.245 178.694 176.600 -0.251 0.000 0.985 40 E CA 0.955 57.265 56.400 -0.151 0.000 0.814 40 E CB -0.130 29.494 29.700 -0.126 0.000 0.752 40 E HN 0.513 nan 8.360 nan 0.000 0.466 41 L N 0.810 121.832 121.223 -0.336 0.000 2.017 41 L HA -0.198 4.139 4.340 -0.005 0.000 0.208 41 L C 2.415 178.872 176.870 -0.689 0.000 1.073 41 L CA 0.639 55.097 54.840 -0.636 0.000 0.745 41 L CB -0.316 41.354 42.059 -0.648 0.000 0.894 41 L HN 0.190 nan 8.230 nan 0.000 0.432 42 I N -0.304 120.110 120.570 -0.260 0.000 2.163 42 I HA -0.327 3.840 4.170 -0.005 0.000 0.243 42 I C 2.591 178.694 176.117 -0.023 0.000 1.085 42 I CA 1.872 63.167 61.300 -0.008 0.000 1.347 42 I CB -0.837 37.167 38.000 0.006 0.000 1.044 42 I HN 0.333 nan 8.210 nan 0.000 0.408 43 M N 0.268 119.817 119.600 -0.086 0.000 2.108 43 M HA -0.199 4.278 4.480 -0.005 0.000 0.261 43 M C 2.413 178.677 176.300 -0.060 0.000 1.066 43 M CA 2.177 57.446 55.300 -0.053 0.000 1.107 43 M CB -0.456 32.104 32.600 -0.067 0.000 1.356 43 M HN 0.259 nan 8.290 nan 0.000 0.406 44 A N -0.017 122.700 122.820 -0.173 0.000 1.898 44 A HA -0.106 4.211 4.320 -0.005 0.000 0.216 44 A C 1.791 179.359 177.584 -0.026 0.000 1.181 44 A CA 1.285 53.221 52.037 -0.168 0.000 0.620 44 A CB -0.839 17.980 19.000 -0.301 0.000 0.819 44 A HN 0.382 nan 8.150 nan 0.000 0.442 45 F N 0.641 120.657 119.950 0.108 0.000 2.134 45 F HA -0.127 4.399 4.527 -0.002 0.000 0.299 45 F C 2.377 178.343 175.800 0.276 0.000 1.097 45 F CA 1.375 59.529 58.000 0.255 0.000 1.264 45 F CB -0.888 38.215 39.000 0.172 0.000 1.001 45 F HN 0.343 nan 8.300 nan 0.000 0.479 46 E N -0.234 120.161 120.200 0.325 0.000 2.031 46 E HA -0.221 4.126 4.350 -0.005 0.000 0.193 46 E C 2.267 178.968 176.600 0.167 0.000 0.994 46 E CA 1.214 57.752 56.400 0.229 0.000 0.800 46 E CB -0.334 29.452 29.700 0.143 0.000 0.752 46 E HN 0.358 nan 8.360 nan 0.000 0.447 47 E N 1.008 121.268 120.200 0.099 0.000 2.051 47 E HA -0.228 4.119 4.350 -0.005 0.000 0.192 47 E C 1.913 178.518 176.600 0.009 0.000 0.991 47 E CA 1.048 57.472 56.400 0.040 0.000 0.799 47 E CB 0.132 29.833 29.700 0.002 0.000 0.748 47 E HN 0.148 nan 8.360 nan 0.000 0.449 48 E N -0.502 119.688 120.200 -0.017 0.000 2.150 48 E HA -0.118 4.229 4.350 -0.005 0.000 0.193 48 E C 1.585 177.966 176.600 -0.365 0.000 0.985 48 E CA 0.711 56.987 56.400 -0.208 0.000 0.814 48 E CB -0.175 29.345 29.700 -0.300 0.000 0.752 48 E HN 0.306 nan 8.360 nan 0.000 0.466 49 F N -0.361 119.644 119.950 0.092 0.000 2.664 49 F HA 0.281 4.806 4.527 -0.004 0.000 0.303 49 F C 1.367 177.200 175.800 0.054 0.000 1.092 49 F CA 0.314 58.358 58.000 0.074 0.000 1.305 49 F CB 0.512 39.568 39.000 0.092 0.000 1.054 49 F HN -0.018 nan 8.300 nan 0.000 0.565 50 G N 2.313 111.204 108.800 0.152 0.000 2.305 50 G HA2 -0.305 3.652 3.960 -0.005 0.000 0.287 50 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.287 50 G C 0.080 175.049 174.900 0.115 0.000 1.036 50 G CA 0.809 45.971 45.100 0.104 0.000 0.887 50 G HN 0.551 nan 8.290 nan 0.000 0.505 51 I N -5.377 115.283 120.570 0.150 0.000 3.239 51 I HA 0.958 5.125 4.170 -0.005 0.000 0.314 51 I C -0.659 175.537 176.117 0.130 0.000 1.126 51 I CA -1.628 59.747 61.300 0.125 0.000 0.973 51 I CB 1.944 40.021 38.000 0.127 0.000 1.252 51 I HN -0.138 nan 8.210 nan 0.000 0.463 52 E N 2.528 122.797 120.200 0.116 0.000 2.199 52 E HA 0.556 4.903 4.350 -0.005 0.000 0.269 52 E C -1.128 175.565 176.600 0.155 0.000 0.899 52 E CA -0.423 56.046 56.400 0.114 0.000 0.772 52 E CB 2.686 32.434 29.700 0.079 0.000 1.155 52 E HN 0.551 nan 8.360 nan 0.000 0.408 53 I N 5.050 125.705 120.570 0.143 0.000 2.428 53 I HA 0.184 4.351 4.170 -0.005 0.000 0.279 53 I C -2.028 174.131 176.117 0.071 0.000 1.040 53 I CA -1.940 59.441 61.300 0.135 0.000 1.171 53 I CB 1.293 39.345 38.000 0.087 0.000 1.312 53 I HN 0.058 nan 8.210 nan 0.000 0.470 54 P HA 0.012 nan 4.420 nan 0.000 0.268 54 P C 0.125 177.436 177.300 0.019 0.000 1.208 54 P CA -0.010 63.117 63.100 0.045 0.000 0.777 54 P CB 1.120 32.851 31.700 0.052 0.000 0.875 55 D N 1.953 122.361 120.400 0.013 0.000 2.157 55 D HA -0.244 4.393 4.640 -0.005 0.000 0.191 55 D C 1.748 178.046 176.300 -0.004 0.000 1.004 55 D CA 1.997 55.999 54.000 0.003 0.000 0.854 55 D CB -0.247 40.556 40.800 0.005 0.000 0.936 55 D HN 0.671 nan 8.370 nan 0.000 0.446 56 E N 1.178 121.379 120.200 0.003 0.000 2.049 56 E HA -0.229 4.118 4.350 -0.005 0.000 0.198 56 E C 1.475 178.065 176.600 -0.016 0.000 1.007 56 E CA 1.426 57.826 56.400 0.000 0.000 0.809 56 E CB -0.287 29.420 29.700 0.012 0.000 0.749 56 E HN 0.136 nan 8.360 nan 0.000 0.450 57 D N 1.259 121.645 120.400 -0.023 0.000 2.144 57 D HA -0.058 4.579 4.640 -0.005 0.000 0.200 57 D C 2.059 178.267 176.300 -0.152 0.000 0.978 57 D CA 1.631 55.578 54.000 -0.089 0.000 0.833 57 D CB -0.430 40.316 40.800 -0.089 0.000 0.961 57 D HN 0.364 nan 8.370 nan 0.000 0.470 58 A N 1.368 124.128 122.820 -0.100 0.000 1.948 58 A HA -0.216 4.101 4.320 -0.005 0.000 0.220 58 A C 1.979 179.532 177.584 -0.053 0.000 1.177 58 A CA 1.383 53.372 52.037 -0.080 0.000 0.636 58 A CB -0.396 18.583 19.000 -0.035 0.000 0.815 58 A HN 0.081 nan 8.150 nan 0.000 0.449 59 E N -0.141 120.037 120.200 -0.036 0.000 2.204 59 E HA -0.165 4.182 4.350 -0.005 0.000 0.195 59 E C 1.484 178.074 176.600 -0.016 0.000 0.990 59 E CA 1.236 57.626 56.400 -0.016 0.000 0.821 59 E CB -0.172 29.522 29.700 -0.010 0.000 0.750 59 E HN 0.533 nan 8.360 nan 0.000 0.477 60 K N 0.207 120.581 120.400 -0.042 0.000 2.444 60 K HA 0.175 4.492 4.320 -0.005 0.000 0.193 60 K C 0.683 177.258 176.600 -0.041 0.000 1.024 60 K CA 0.049 56.311 56.287 -0.041 0.000 1.077 60 K CB 0.318 32.786 32.500 -0.053 0.000 0.833 60 K HN 0.042 nan 8.250 nan 0.000 0.517 61 I N 2.183 122.731 120.570 -0.037 0.000 2.260 61 I HA 0.012 4.179 4.170 -0.005 0.000 0.297 61 I C 0.662 176.884 176.117 0.175 0.000 1.143 61 I CA 0.166 61.484 61.300 0.030 0.000 1.271 61 I CB 0.552 38.550 38.000 -0.003 0.000 1.461 61 I HN 0.213 nan 8.210 nan 0.000 0.530 62 Q N 2.673 122.556 119.800 0.139 0.000 2.391 62 Q HA 0.101 4.438 4.340 -0.005 0.000 0.243 62 Q C 0.643 176.650 176.000 0.012 0.000 0.874 62 Q CA 0.355 56.245 55.803 0.146 0.000 0.950 62 Q CB 0.878 29.644 28.738 0.048 0.000 1.103 62 Q HN 0.732 nan 8.270 nan 0.000 0.544 63 T N -3.409 111.063 114.554 -0.137 0.000 2.926 63 T HA 0.360 4.707 4.350 -0.005 0.000 0.289 63 T C 1.094 175.477 174.700 -0.528 0.000 1.054 63 T CA -0.735 61.104 62.100 -0.434 0.000 1.015 63 T CB 1.593 70.321 68.868 -0.232 0.000 1.167 63 T HN -0.187 nan 8.240 nan 0.000 0.526 64 V N 1.468 121.007 119.914 -0.625 0.000 2.407 64 V HA -0.014 4.104 4.120 -0.005 0.000 0.248 64 V C 2.887 178.899 176.094 -0.137 0.000 1.055 64 V CA 2.495 64.610 62.300 -0.309 0.000 1.049 64 V CB -1.443 30.258 31.823 -0.203 0.000 0.662 64 V HN 1.110 nan 8.190 nan 0.000 0.455 65 G N -0.383 108.333 108.800 -0.139 0.000 2.442 65 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.219 65 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.219 65 G C 1.263 176.122 174.900 -0.067 0.000 1.141 65 G CA 1.017 46.066 45.100 -0.086 0.000 0.763 65 G HN 0.494 nan 8.290 nan 0.000 0.554 66 D N -0.003 120.358 120.400 -0.066 0.000 2.104 66 D HA -0.117 4.520 4.640 -0.005 0.000 0.194 66 D C 2.608 178.881 176.300 -0.045 0.000 0.994 66 D CA 1.072 55.049 54.000 -0.038 0.000 0.830 66 D CB -0.590 40.194 40.800 -0.028 0.000 0.959 66 D HN 0.163 nan 8.370 nan 0.000 0.452 67 V N 0.973 120.839 119.914 -0.080 0.000 2.358 67 V HA -0.192 3.925 4.120 -0.005 0.000 0.246 67 V C 2.342 178.318 176.094 -0.195 0.000 1.047 67 V CA 1.130 63.300 62.300 -0.217 0.000 1.035 67 V CB -0.260 31.273 31.823 -0.482 0.000 0.658 67 V HN 0.126 nan 8.190 nan 0.000 0.452 68 I N 0.569 121.051 120.570 -0.146 0.000 2.179 68 I HA -0.212 3.955 4.170 -0.005 0.000 0.242 68 I C 2.351 178.411 176.117 -0.096 0.000 1.088 68 I CA 1.801 63.022 61.300 -0.131 0.000 1.357 68 I CB -0.640 37.312 38.000 -0.080 0.000 1.051 68 I HN 0.387 nan 8.210 nan 0.000 0.409 69 N N 0.370 119.039 118.700 -0.051 0.000 2.120 69 N HA -0.243 4.494 4.740 -0.005 0.000 0.188 69 N C 1.823 177.328 175.510 -0.008 0.000 1.024 69 N CA 1.436 54.469 53.050 -0.027 0.000 0.852 69 N CB -0.650 37.833 38.487 -0.008 0.000 1.003 69 N HN 0.376 nan 8.380 nan 0.000 0.424 70 Y N 1.825 122.048 120.300 -0.128 0.000 2.114 70 Y HA -0.076 4.472 4.550 -0.003 0.000 0.284 70 Y C 2.293 178.099 175.900 -0.156 0.000 1.143 70 Y CA 1.384 59.409 58.100 -0.124 0.000 1.135 70 Y CB -0.480 37.903 38.460 -0.127 0.000 0.980 70 Y HN -0.054 nan 8.280 nan 0.000 0.499 71 L N 0.007 121.149 121.223 -0.136 0.000 2.046 71 L HA -0.246 4.091 4.340 -0.005 0.000 0.208 71 L C 2.412 179.128 176.870 -0.256 0.000 1.077 71 L CA 1.694 56.350 54.840 -0.307 0.000 0.747 71 L CB -0.571 41.167 42.059 -0.534 0.000 0.896 71 L HN 0.163 nan 8.230 nan 0.000 0.432 72 K N -0.344 119.945 120.400 -0.186 0.000 2.103 72 K HA -0.178 4.139 4.320 -0.005 0.000 0.207 72 K C 2.025 178.555 176.600 -0.117 0.000 1.048 72 K CA 1.170 57.382 56.287 -0.126 0.000 0.930 72 K CB -0.018 32.430 32.500 -0.087 0.000 0.716 72 K HN 0.265 nan 8.250 nan 0.000 0.444 73 E N 0.539 120.653 120.200 -0.143 0.000 2.122 73 E HA -0.088 4.259 4.350 -0.005 0.000 0.190 73 E C 1.784 178.281 176.600 -0.172 0.000 0.977 73 E CA 0.848 57.167 56.400 -0.136 0.000 0.820 73 E CB 0.121 29.745 29.700 -0.127 0.000 0.770 73 E HN 0.220 nan 8.360 nan 0.000 0.462 74 K N 0.488 120.728 120.400 -0.268 0.000 2.116 74 K HA 0.016 4.333 4.320 -0.005 0.000 0.203 74 K C 1.051 177.556 176.600 -0.159 0.000 1.052 74 K CA 0.402 56.525 56.287 -0.273 0.000 0.952 74 K CB 0.515 32.724 32.500 -0.484 0.000 0.729 74 K HN -0.063 nan 8.250 nan 0.000 0.446 75 V N 0.000 119.832 119.914 -0.137 0.000 2.409 75 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 75 V CA 0.000 62.268 62.300 -0.054 0.000 1.235 75 V CB 0.000 31.825 31.823 0.003 0.000 1.184 75 V HN 0.000 nan 8.190 nan 0.000 0.556