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 1gtd_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFXVEVRIRL KKGXLNPEAA TIERALALLG YEVEDTDTTD VITFTXDEDS DATA SEQUENCE LEAVEREVED XCQRLLCNPV IHDYDVSINE XSSH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.408 176.600 -0.320 0.000 0.988 2 K CA 0.000 56.204 56.287 -0.139 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 6 E N 2.427 122.488 120.200 -0.231 0.000 2.265 6 E HA 0.718 5.070 4.350 0.003 0.000 0.262 6 E C -1.971 174.608 176.600 -0.036 0.000 0.889 6 E CA -0.494 55.835 56.400 -0.118 0.000 0.789 6 E CB 2.256 31.925 29.700 -0.051 0.000 1.221 6 E HN 0.523 nan 8.360 nan 0.000 0.414 7 V N 5.284 125.209 119.914 0.019 0.000 2.357 7 V HA 0.465 4.586 4.120 0.003 0.000 0.284 7 V C -0.140 176.004 176.094 0.084 0.000 1.018 7 V CA -0.709 61.644 62.300 0.088 0.000 0.841 7 V CB 1.314 33.218 31.823 0.136 0.000 0.991 7 V HN 0.622 nan 8.190 nan 0.000 0.437 8 R N 5.359 125.916 120.500 0.095 0.000 2.294 8 R HA 0.720 5.062 4.340 0.003 0.000 0.319 8 R C -1.074 175.295 176.300 0.115 0.000 0.984 8 R CA -0.478 55.671 56.100 0.081 0.000 0.861 8 R CB 1.797 32.135 30.300 0.063 0.000 1.104 8 R HN 0.603 nan 8.270 nan 0.000 0.451 9 I N 2.644 123.262 120.570 0.081 0.000 2.436 9 I HA 0.471 4.642 4.170 0.003 0.000 0.289 9 I C -0.198 175.982 176.117 0.105 0.000 1.010 9 I CA -0.719 60.631 61.300 0.084 0.000 1.098 9 I CB 1.892 39.861 38.000 -0.052 0.000 1.266 9 I HN 0.437 nan 8.210 nan 0.000 0.434 10 R N 6.094 126.697 120.500 0.172 0.000 2.548 10 R HA 0.542 4.883 4.340 0.003 0.000 0.280 10 R C -1.465 174.957 176.300 0.203 0.000 1.061 10 R CA -0.723 55.478 56.100 0.168 0.000 0.915 10 R CB 1.863 32.225 30.300 0.102 0.000 1.210 10 R HN 0.585 nan 8.270 nan 0.000 0.442 11 L N 3.988 125.315 121.223 0.173 0.000 2.506 11 L HA 0.092 4.434 4.340 0.003 0.000 0.281 11 L C 0.472 177.359 176.870 0.028 0.000 1.228 11 L CA 0.473 55.338 54.840 0.042 0.000 0.850 11 L CB 0.351 42.399 42.059 -0.018 0.000 1.110 11 L HN 0.521 nan 8.230 nan 0.000 0.496 12 K N 2.990 123.388 120.400 -0.004 0.000 2.319 12 K HA 0.113 4.434 4.320 0.003 0.000 0.265 12 K C -0.205 176.395 176.600 0.001 0.000 1.000 12 K CA -0.604 55.687 56.287 0.007 0.000 0.943 12 K CB 0.323 32.822 32.500 -0.001 0.000 0.950 12 K HN 0.370 nan 8.250 nan 0.000 0.485 13 K N 1.593 121.997 120.400 0.006 0.000 2.484 13 K HA 0.033 4.355 4.320 0.003 0.000 0.280 13 K C 0.587 177.186 176.600 -0.001 0.000 1.013 13 K CA 0.843 57.133 56.287 0.005 0.000 1.029 13 K CB 0.235 32.738 32.500 0.006 0.000 0.902 13 K HN 0.914 nan 8.250 nan 0.000 0.481 17 N N 4.460 123.164 118.700 0.007 0.000 2.682 17 N HA 0.465 5.206 4.740 0.003 0.000 0.252 17 N C -2.241 173.279 175.510 0.017 0.000 1.081 17 N CA -1.668 51.391 53.050 0.015 0.000 0.844 17 N CB 1.924 40.423 38.487 0.022 0.000 1.167 17 N HN 0.420 nan 8.380 nan 0.000 0.523 18 P HA -0.246 nan 4.420 nan 0.000 0.216 18 P C 0.936 178.247 177.300 0.019 0.000 1.157 18 P CA 1.189 64.299 63.100 0.016 0.000 0.880 18 P CB 0.303 32.013 31.700 0.016 0.000 0.791 19 E N -0.563 119.650 120.200 0.023 0.000 2.031 19 E HA -0.214 4.138 4.350 0.003 0.000 0.193 19 E C 1.987 178.601 176.600 0.023 0.000 0.994 19 E CA 1.311 57.725 56.400 0.023 0.000 0.800 19 E CB -0.590 29.126 29.700 0.027 0.000 0.752 19 E HN 0.056 nan 8.360 nan 0.000 0.447 20 A N 1.361 124.195 122.820 0.024 0.000 1.892 20 A HA -0.193 4.129 4.320 0.003 0.000 0.218 20 A C 2.437 180.033 177.584 0.020 0.000 1.188 20 A CA 2.297 54.347 52.037 0.022 0.000 0.631 20 A CB -0.991 18.023 19.000 0.022 0.000 0.822 20 A HN 0.447 nan 8.150 nan 0.000 0.447 21 A N -1.336 121.495 122.820 0.018 0.000 1.933 21 A HA -0.078 4.244 4.320 0.003 0.000 0.218 21 A C 2.309 179.903 177.584 0.018 0.000 1.175 21 A CA 2.316 54.363 52.037 0.017 0.000 0.628 21 A CB -1.250 17.758 19.000 0.013 0.000 0.814 21 A HN 0.450 nan 8.150 nan 0.000 0.444 22 T N 0.324 114.889 114.554 0.018 0.000 2.708 22 T HA -0.087 4.265 4.350 0.003 0.000 0.266 22 T C 1.809 176.522 174.700 0.023 0.000 1.037 22 T CA 1.489 63.601 62.100 0.018 0.000 1.146 22 T CB -0.397 68.482 68.868 0.018 0.000 0.865 22 T HN 0.425 nan 8.240 nan 0.000 0.435 23 I N 0.832 121.417 120.570 0.025 0.000 2.127 23 I HA -0.196 3.976 4.170 0.003 0.000 0.241 23 I C 2.756 178.895 176.117 0.035 0.000 1.075 23 I CA 1.535 62.853 61.300 0.030 0.000 1.334 23 I CB -0.389 37.627 38.000 0.027 0.000 1.040 23 I HN 0.343 nan 8.210 nan 0.000 0.405 24 E N 1.211 121.430 120.200 0.031 0.000 2.070 24 E HA -0.320 4.032 4.350 0.003 0.000 0.197 24 E C 2.360 178.981 176.600 0.035 0.000 1.004 24 E CA 1.687 58.108 56.400 0.035 0.000 0.805 24 E CB -0.079 29.637 29.700 0.027 0.000 0.744 24 E HN 0.280 nan 8.360 nan 0.000 0.451 25 R N 0.099 120.615 120.500 0.027 0.000 2.073 25 R HA -0.151 4.190 4.340 0.003 0.000 0.234 25 R C 2.242 178.556 176.300 0.023 0.000 1.134 25 R CA 1.535 57.648 56.100 0.022 0.000 0.952 25 R CB -0.402 29.907 30.300 0.016 0.000 0.850 25 R HN 0.215 nan 8.270 nan 0.000 0.433 26 A N 1.163 124.000 122.820 0.028 0.000 1.902 26 A HA -0.121 4.200 4.320 0.003 0.000 0.217 26 A C 2.233 179.843 177.584 0.043 0.000 1.181 26 A CA 1.353 53.408 52.037 0.029 0.000 0.623 26 A CB -0.557 18.462 19.000 0.032 0.000 0.818 26 A HN 0.374 nan 8.150 nan 0.000 0.443 27 L N -0.887 120.377 121.223 0.068 0.000 2.017 27 L HA -0.209 4.132 4.340 0.003 0.000 0.208 27 L C 3.164 180.082 176.870 0.080 0.000 1.073 27 L CA 1.129 56.043 54.840 0.123 0.000 0.745 27 L CB -0.740 41.407 42.059 0.147 0.000 0.894 27 L HN 0.451 nan 8.230 nan 0.000 0.432 28 A N 0.413 123.264 122.820 0.052 0.000 1.892 28 A HA -0.225 4.097 4.320 0.003 0.000 0.218 28 A C 2.244 179.817 177.584 -0.018 0.000 1.188 28 A CA 1.773 53.823 52.037 0.022 0.000 0.631 28 A CB -0.862 18.150 19.000 0.019 0.000 0.822 28 A HN 0.390 nan 8.150 nan 0.000 0.447 29 L N -1.548 119.666 121.223 -0.015 0.000 2.083 29 L HA -0.132 4.210 4.340 0.003 0.000 0.209 29 L C 2.317 179.145 176.870 -0.070 0.000 1.083 29 L CA 0.748 55.569 54.840 -0.033 0.000 0.752 29 L CB -0.428 41.621 42.059 -0.016 0.000 0.899 29 L HN 0.348 nan 8.230 nan 0.000 0.433 30 L N -0.312 120.861 121.223 -0.083 0.000 2.551 30 L HA 0.038 4.379 4.340 0.003 0.000 0.228 30 L C 1.446 178.093 176.870 -0.370 0.000 1.153 30 L CA 1.430 56.174 54.840 -0.161 0.000 0.851 30 L CB -0.187 41.822 42.059 -0.085 0.000 0.959 30 L HN 0.389 nan 8.230 nan 0.000 0.451 31 G N -2.763 105.846 108.800 -0.317 0.000 2.316 31 G HA2 -0.268 3.694 3.960 0.003 0.000 0.203 31 G HA3 -0.268 3.694 3.960 0.003 0.000 0.203 31 G C 0.167 174.868 174.900 -0.332 0.000 0.999 31 G CA -0.085 44.790 45.100 -0.376 0.000 0.649 31 G HN 0.268 nan 8.290 nan 0.000 0.489 32 Y N 0.992 121.294 120.300 0.003 0.000 2.308 32 Y HA 0.641 5.191 4.550 0.001 0.000 0.329 32 Y C 0.490 176.392 175.900 0.003 0.000 1.111 32 Y CA -0.633 57.469 58.100 0.003 0.000 1.179 32 Y CB 1.463 39.925 38.460 0.004 0.000 1.201 32 Y HN 0.090 nan 8.280 nan 0.000 0.483 33 E N 3.341 123.639 120.200 0.163 0.000 2.141 33 E HA 0.438 4.790 4.350 0.003 0.000 0.259 33 E C -1.488 175.157 176.600 0.075 0.000 0.883 33 E CA -0.640 55.813 56.400 0.089 0.000 0.744 33 E CB 0.835 30.569 29.700 0.056 0.000 1.150 33 E HN 0.475 nan 8.360 nan 0.000 0.420 34 V N 0.567 120.519 119.914 0.063 0.000 2.815 34 V HA 0.723 4.845 4.120 0.003 0.000 0.314 34 V C -0.114 175.998 176.094 0.030 0.000 1.064 34 V CA -0.796 61.529 62.300 0.041 0.000 0.952 34 V CB 1.958 33.802 31.823 0.035 0.000 1.020 34 V HN 0.582 nan 8.190 nan 0.000 0.439 35 E N 0.229 120.442 120.200 0.022 0.000 2.339 35 E HA 0.436 4.787 4.350 0.003 0.000 0.262 35 E C -0.958 175.651 176.600 0.015 0.000 0.934 35 E CA -0.680 55.731 56.400 0.018 0.000 0.802 35 E CB 1.235 30.944 29.700 0.015 0.000 1.275 35 E HN 0.856 nan 8.360 nan 0.000 0.427 36 D N 0.817 121.225 120.400 0.014 0.000 2.792 36 D HA -0.146 4.495 4.640 0.003 0.000 0.231 36 D C -0.625 175.683 176.300 0.014 0.000 1.160 36 D CA 1.070 55.077 54.000 0.013 0.000 0.697 36 D CB -1.745 39.061 40.800 0.011 0.000 1.070 36 D HN 0.351 nan 8.370 nan 0.000 0.426 37 T N 0.870 115.434 114.554 0.016 0.000 2.939 37 T HA 0.145 4.497 4.350 0.003 0.000 0.319 37 T C 0.313 175.023 174.700 0.017 0.000 1.082 37 T CA 0.326 62.436 62.100 0.017 0.000 1.133 37 T CB 1.231 70.111 68.868 0.019 0.000 1.019 37 T HN 0.128 nan 8.240 nan 0.000 0.548 38 D N -0.273 120.138 120.400 0.018 0.000 2.655 38 D HA 0.475 5.116 4.640 0.003 0.000 0.229 38 D C -1.123 175.192 176.300 0.025 0.000 1.229 38 D CA -0.281 53.732 54.000 0.022 0.000 0.807 38 D CB 2.254 43.067 40.800 0.022 0.000 1.514 38 D HN 0.408 nan 8.370 nan 0.000 0.444 39 T N 1.171 115.745 114.554 0.033 0.000 2.886 39 T HA 0.673 5.024 4.350 0.003 0.000 0.292 39 T C -1.007 173.720 174.700 0.045 0.000 1.012 39 T CA -0.325 61.796 62.100 0.035 0.000 0.982 39 T CB 1.496 70.385 68.868 0.036 0.000 1.018 39 T HN 0.245 nan 8.240 nan 0.000 0.451 40 T N 3.069 117.646 114.554 0.039 0.000 2.876 40 T HA 0.483 4.834 4.350 0.003 0.000 0.289 40 T C -1.249 173.472 174.700 0.036 0.000 1.014 40 T CA -0.897 61.230 62.100 0.045 0.000 0.986 40 T CB 1.344 70.236 68.868 0.040 0.000 1.021 40 T HN 0.448 nan 8.240 nan 0.000 0.458 41 D N 2.039 122.460 120.400 0.035 0.000 2.308 41 D HA 0.492 5.134 4.640 0.003 0.000 0.242 41 D C -0.714 175.602 176.300 0.027 0.000 1.059 41 D CA -0.273 53.740 54.000 0.022 0.000 0.830 41 D CB 2.351 43.153 40.800 0.003 0.000 1.161 41 D HN 0.178 nan 8.370 nan 0.000 0.494 42 V N 3.445 123.377 119.914 0.029 0.000 2.448 42 V HA 0.437 4.559 4.120 0.003 0.000 0.295 42 V C 0.235 176.358 176.094 0.049 0.000 1.025 42 V CA -0.740 61.582 62.300 0.037 0.000 0.859 42 V CB 1.686 33.527 31.823 0.030 0.000 0.988 42 V HN 0.387 nan 8.190 nan 0.000 0.431 43 I N 3.967 124.581 120.570 0.073 0.000 2.378 43 I HA 0.591 4.762 4.170 0.003 0.000 0.291 43 I C 0.045 176.249 176.117 0.145 0.000 0.992 43 I CA -0.095 61.282 61.300 0.128 0.000 1.154 43 I CB 2.085 40.186 38.000 0.168 0.000 1.315 43 I HN 0.563 nan 8.210 nan 0.000 0.448 44 T N 5.851 120.498 114.554 0.155 0.000 2.908 44 T HA 0.835 5.186 4.350 0.003 0.000 0.290 44 T C -0.762 174.061 174.700 0.206 0.000 1.034 44 T CA -0.602 61.529 62.100 0.051 0.000 1.010 44 T CB 1.896 70.771 68.868 0.012 0.000 1.068 44 T HN 0.502 nan 8.240 nan 0.000 0.481 45 F N -2.080 117.886 119.950 0.027 0.000 2.740 45 F HA 0.571 5.100 4.527 0.003 0.000 0.312 45 F C -0.676 175.151 175.800 0.045 0.000 1.121 45 F CA -1.133 56.884 58.000 0.028 0.000 0.977 45 F CB 0.152 39.164 39.000 0.020 0.000 1.265 45 F HN 0.484 nan 8.300 nan 0.000 0.443 49 E N 0.796 121.165 120.200 0.282 0.000 2.383 49 E HA 0.297 4.649 4.350 0.003 0.000 0.275 49 E C 0.027 176.735 176.600 0.181 0.000 0.918 49 E CA -0.435 56.050 56.400 0.140 0.000 0.764 49 E CB 1.520 31.191 29.700 -0.048 0.000 1.252 49 E HN 0.069 nan 8.360 nan 0.000 0.449 50 D N 0.788 121.241 120.400 0.089 0.000 2.182 50 D HA -0.067 4.575 4.640 0.003 0.000 0.201 50 D C -0.027 176.335 176.300 0.102 0.000 0.986 50 D CA 1.589 55.641 54.000 0.086 0.000 0.847 50 D CB 0.148 40.974 40.800 0.043 0.000 0.942 50 D HN 0.390 nan 8.370 nan 0.000 0.467 51 S N -1.225 114.502 115.700 0.045 0.000 2.537 51 S HA 0.232 4.704 4.470 0.003 0.000 0.271 51 S C 0.396 174.901 174.600 -0.158 0.000 1.148 51 S CA -0.866 57.354 58.200 0.033 0.000 0.868 51 S CB 1.933 65.142 63.200 0.015 0.000 1.115 51 S HN -0.062 nan 8.310 nan 0.000 0.461 52 L N 1.788 122.954 121.223 -0.095 0.000 2.043 52 L HA -0.067 4.275 4.340 0.003 0.000 0.212 52 L C 2.273 179.010 176.870 -0.222 0.000 1.075 52 L CA 2.104 56.773 54.840 -0.285 0.000 0.752 52 L CB -0.987 41.092 42.059 0.034 0.000 0.891 52 L HN 0.930 nan 8.230 nan 0.000 0.432 53 E N -0.810 119.328 120.200 -0.104 0.000 2.209 53 E HA -0.215 4.137 4.350 0.003 0.000 0.196 53 E C 2.052 178.598 176.600 -0.090 0.000 0.993 53 E CA 0.966 57.321 56.400 -0.075 0.000 0.819 53 E CB -0.243 29.435 29.700 -0.036 0.000 0.745 53 E HN 0.693 nan 8.360 nan 0.000 0.477 54 A N 0.640 123.387 122.820 -0.122 0.000 1.935 54 A HA -0.032 4.290 4.320 0.003 0.000 0.214 54 A C 2.428 179.930 177.584 -0.138 0.000 1.178 54 A CA 0.449 52.423 52.037 -0.104 0.000 0.640 54 A CB -0.205 18.745 19.000 -0.084 0.000 0.825 54 A HN 0.090 nan 8.150 nan 0.000 0.447 55 V N 0.530 120.286 119.914 -0.263 0.000 2.358 55 V HA -0.249 3.872 4.120 0.003 0.000 0.246 55 V C 2.369 178.378 176.094 -0.142 0.000 1.047 55 V CA 2.187 64.330 62.300 -0.263 0.000 1.035 55 V CB -0.881 30.604 31.823 -0.565 0.000 0.658 55 V HN 0.604 nan 8.190 nan 0.000 0.452 56 E N 0.017 120.130 120.200 -0.144 0.000 2.051 56 E HA -0.212 4.140 4.350 0.003 0.000 0.192 56 E C 2.489 179.074 176.600 -0.026 0.000 0.991 56 E CA 1.133 57.493 56.400 -0.066 0.000 0.799 56 E CB -0.221 29.442 29.700 -0.062 0.000 0.748 56 E HN 0.491 nan 8.360 nan 0.000 0.449 57 R N 0.735 121.214 120.500 -0.035 0.000 2.120 57 R HA -0.112 4.230 4.340 0.003 0.000 0.234 57 R C 2.105 178.405 176.300 -0.001 0.000 1.123 57 R CA 1.013 57.105 56.100 -0.013 0.000 0.975 57 R CB -0.071 30.217 30.300 -0.019 0.000 0.866 57 R HN 0.325 nan 8.270 nan 0.000 0.446 58 E N 0.023 120.219 120.200 -0.008 0.000 2.060 58 E HA -0.076 4.275 4.350 0.003 0.000 0.189 58 E C 2.126 178.748 176.600 0.038 0.000 0.974 58 E CA 0.825 57.230 56.400 0.008 0.000 0.808 58 E CB 0.040 29.742 29.700 0.003 0.000 0.768 58 E HN 0.029 nan 8.360 nan 0.000 0.453 59 V N 1.956 121.906 119.914 0.061 0.000 2.282 59 V HA -0.287 3.835 4.120 0.003 0.000 0.249 59 V C 2.445 178.595 176.094 0.094 0.000 1.057 59 V CA 2.208 64.580 62.300 0.120 0.000 1.032 59 V CB -0.566 31.329 31.823 0.120 0.000 0.645 59 V HN 0.239 nan 8.190 nan 0.000 0.447 60 E N 0.595 120.845 120.200 0.084 0.000 2.171 60 E HA -0.168 4.184 4.350 0.003 0.000 0.197 60 E C 0.925 177.562 176.600 0.061 0.000 0.997 60 E CA 1.134 57.599 56.400 0.107 0.000 0.810 60 E CB -0.339 29.416 29.700 0.091 0.000 0.738 60 E HN 0.664 nan 8.360 nan 0.000 0.467 64 Q N 1.670 121.378 119.800 -0.154 0.000 2.119 64 Q HA -0.108 4.234 4.340 0.003 0.000 0.201 64 Q C 1.955 177.916 176.000 -0.065 0.000 0.972 64 Q CA 1.671 57.425 55.803 -0.083 0.000 0.847 64 Q CB -0.246 28.487 28.738 -0.008 0.000 0.903 64 Q HN 0.863 nan 8.270 nan 0.000 0.433 65 R N -1.504 118.959 120.500 -0.062 0.000 2.472 65 R HA 0.240 4.582 4.340 0.003 0.000 0.279 65 R C 1.267 177.532 176.300 -0.058 0.000 0.953 65 R CA -0.006 56.065 56.100 -0.048 0.000 1.088 65 R CB 0.595 30.875 30.300 -0.034 0.000 1.197 65 R HN 0.030 nan 8.270 nan 0.000 0.536 66 L N -0.461 120.712 121.223 -0.083 0.000 2.230 66 L HA 0.264 4.606 4.340 0.003 0.000 0.164 66 L C 1.504 178.311 176.870 -0.106 0.000 1.237 66 L CA 0.419 55.209 54.840 -0.084 0.000 1.030 66 L CB -0.537 41.471 42.059 -0.084 0.000 2.103 66 L HN 0.184 nan 8.230 nan 0.000 0.490 67 L N 0.771 121.914 121.223 -0.135 0.000 2.083 67 L HA -0.107 4.235 4.340 0.003 0.000 0.209 67 L C 1.347 178.081 176.870 -0.228 0.000 1.083 67 L CA 1.276 56.020 54.840 -0.159 0.000 0.752 67 L CB -0.584 41.387 42.059 -0.147 0.000 0.899 67 L HN 0.544 nan 8.230 nan 0.000 0.433 68 C N -3.303 115.841 119.300 -0.260 0.000 3.335 68 C HA 0.490 4.951 4.460 0.003 0.000 0.356 68 C C -0.429 174.524 174.990 -0.062 0.000 1.570 68 C CA -1.266 57.573 59.018 -0.299 0.000 1.271 68 C CB 1.321 28.800 27.740 -0.434 0.000 1.873 68 C HN 0.318 nan 8.230 nan 0.000 0.439 69 N N 1.110 119.956 118.700 0.244 0.000 2.569 69 N HA 0.381 5.122 4.740 0.003 0.000 0.254 69 N C -1.547 174.092 175.510 0.215 0.000 1.004 69 N CA -1.645 51.525 53.050 0.200 0.000 0.904 69 N CB 1.870 40.466 38.487 0.181 0.000 1.165 69 N HN 0.590 nan 8.380 nan 0.000 0.513 70 P HA -0.192 nan 4.420 nan 0.000 0.218 70 P C 1.286 178.653 177.300 0.113 0.000 1.146 70 P CA 0.988 64.190 63.100 0.170 0.000 0.820 70 P CB 0.357 32.153 31.700 0.159 0.000 0.778 71 V N 0.675 120.627 119.914 0.064 0.000 2.594 71 V HA -0.187 3.935 4.120 0.003 0.000 0.253 71 V C 2.505 178.593 176.094 -0.010 0.000 1.069 71 V CA 2.019 64.334 62.300 0.025 0.000 1.082 71 V CB -0.901 30.929 31.823 0.011 0.000 0.680 71 V HN 0.213 nan 8.190 nan 0.000 0.469 72 I N -4.214 116.322 120.570 -0.057 0.000 4.471 72 I HA 0.313 4.485 4.170 0.003 0.000 0.326 72 I C 0.718 176.695 176.117 -0.233 0.000 1.300 72 I CA -0.174 61.021 61.300 -0.176 0.000 1.237 72 I CB 0.125 37.947 38.000 -0.296 0.000 1.195 72 I HN 0.209 nan 8.210 nan 0.000 0.427 73 H N 2.194 121.303 119.070 0.066 0.000 2.479 73 H HA 0.522 5.080 4.556 0.002 0.000 0.335 73 H C -1.107 174.320 175.328 0.166 0.000 1.142 73 H CA -0.526 55.579 56.048 0.096 0.000 1.234 73 H CB 1.212 31.023 29.762 0.082 0.000 1.503 73 H HN 0.066 nan 8.280 nan 0.000 0.510 74 D N 1.813 122.380 120.400 0.278 0.000 2.217 74 D HA 0.162 4.804 4.640 0.003 0.000 0.243 74 D C -0.737 175.729 176.300 0.276 0.000 1.054 74 D CA -0.294 53.824 54.000 0.197 0.000 0.838 74 D CB 1.375 42.229 40.800 0.090 0.000 1.162 74 D HN 0.525 nan 8.370 nan 0.000 0.472 75 Y N -1.276 119.058 120.300 0.057 0.000 2.576 75 Y HA 0.613 5.164 4.550 0.002 0.000 0.346 75 Y C -0.913 175.004 175.900 0.028 0.000 1.018 75 Y CA -1.055 57.069 58.100 0.040 0.000 1.050 75 Y CB 1.949 40.428 38.460 0.031 0.000 1.280 75 Y HN 0.011 nan 8.280 nan 0.000 0.474 76 D N 1.411 121.882 120.400 0.118 0.000 2.619 76 D HA 0.556 5.198 4.640 0.003 0.000 0.241 76 D C -1.460 174.899 176.300 0.098 0.000 1.087 76 D CA -0.448 53.572 54.000 0.033 0.000 0.851 76 D CB 3.148 43.967 40.800 0.031 0.000 1.474 76 D HN 0.457 nan 8.370 nan 0.000 0.478 77 V N 1.706 121.655 119.914 0.058 0.000 2.525 77 V HA 0.343 4.465 4.120 0.003 0.000 0.299 77 V C -0.224 175.890 176.094 0.034 0.000 1.034 77 V CA -0.647 61.693 62.300 0.067 0.000 0.863 77 V CB 1.737 33.617 31.823 0.096 0.000 0.999 77 V HN 0.640 nan 8.190 nan 0.000 0.423 78 S N 5.521 121.241 115.700 0.033 0.000 2.502 78 S HA 0.840 5.312 4.470 0.003 0.000 0.304 78 S C -0.957 173.675 174.600 0.054 0.000 1.097 78 S CA -0.660 57.581 58.200 0.067 0.000 1.045 78 S CB 1.537 64.805 63.200 0.113 0.000 1.019 78 S HN 0.514 nan 8.310 nan 0.000 0.481 79 I N 3.265 123.890 120.570 0.092 0.000 2.410 79 I HA 0.388 4.559 4.170 0.003 0.000 0.286 79 I C -0.726 175.519 176.117 0.213 0.000 1.009 79 I CA -0.748 60.620 61.300 0.113 0.000 1.111 79 I CB 1.519 39.567 38.000 0.080 0.000 1.262 79 I HN 0.625 nan 8.210 nan 0.000 0.443 80 N N 6.582 125.391 118.700 0.181 0.000 2.392 80 N HA 0.354 5.096 4.740 0.003 0.000 0.283 80 N C -0.521 175.033 175.510 0.074 0.000 1.003 80 N CA -0.617 52.523 53.050 0.150 0.000 0.892 80 N CB 2.114 40.627 38.487 0.042 0.000 1.193 80 N HN 0.592 nan 8.380 nan 0.000 0.487 84 S N 1.714 117.191 115.700 -0.373 0.000 2.570 84 S HA 0.730 5.202 4.470 0.003 0.000 0.286 84 S C -1.792 172.503 174.600 -0.507 0.000 1.143 84 S CA -0.509 57.533 58.200 -0.264 0.000 0.921 84 S CB 0.615 63.756 63.200 -0.098 0.000 1.108 84 S HN 0.769 nan 8.310 nan 0.000 0.456 85 H N 0.000 119.090 119.070 0.033 0.000 2.539 85 H HA 0.000 4.558 4.556 0.003 0.000 0.296 85 H CA 0.000 56.059 56.048 0.019 0.000 1.023 85 H CB 0.000 29.765 29.762 0.005 0.000 1.292 85 H HN 0.000 nan 8.280 nan 0.000 0.496