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 1r1v_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKE 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.512 175.510 0.004 0.000 1.280 9 N CA 0.000 53.050 53.050 0.000 0.000 0.885 9 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 10 T N -1.558 112.998 114.554 0.005 0.000 2.708 10 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 10 T C 0.673 175.378 174.700 0.008 0.000 1.037 10 T CA 2.187 64.291 62.100 0.008 0.000 1.146 10 T CB -0.791 68.081 68.868 0.007 0.000 0.865 10 T HN 0.462 nan 8.240 nan 0.000 0.435 11 D N 0.424 120.827 120.400 0.004 0.000 2.178 11 D HA -0.058 4.582 4.640 -0.000 0.000 0.201 11 D C 2.238 178.539 176.300 0.001 0.000 0.980 11 D CA 1.467 55.469 54.000 0.004 0.000 0.842 11 D CB -0.428 40.373 40.800 0.001 0.000 0.948 11 D HN 0.445 nan 8.370 nan 0.000 0.472 12 T N 1.438 115.991 114.554 -0.002 0.000 2.746 12 T HA -0.063 4.287 4.350 -0.000 0.000 0.267 12 T C 2.206 176.905 174.700 -0.002 0.000 1.039 12 T CA 0.504 62.599 62.100 -0.008 0.000 1.142 12 T CB -0.155 68.706 68.868 -0.011 0.000 0.866 12 T HN 0.144 nan 8.240 nan 0.000 0.444 13 L N 0.768 121.997 121.223 0.010 0.000 2.141 13 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 13 L C 2.808 179.696 176.870 0.029 0.000 1.094 13 L CA 1.028 55.883 54.840 0.026 0.000 0.763 13 L CB -0.533 41.546 42.059 0.032 0.000 0.908 13 L HN 0.222 nan 8.230 nan 0.000 0.437 14 E N 0.391 120.602 120.200 0.019 0.000 2.072 14 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 14 E C 2.291 178.897 176.600 0.010 0.000 0.985 14 E CA 0.907 57.319 56.400 0.020 0.000 0.801 14 E CB -0.063 29.646 29.700 0.015 0.000 0.750 14 E HN 0.474 nan 8.360 nan 0.000 0.452 15 R N 0.581 121.079 120.500 -0.002 0.000 2.081 15 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 15 R C 2.596 178.863 176.300 -0.056 0.000 1.131 15 R CA 1.578 57.667 56.100 -0.018 0.000 0.960 15 R CB -0.524 29.766 30.300 -0.016 0.000 0.856 15 R HN 0.164 nan 8.270 nan 0.000 0.436 16 V N -1.784 118.089 119.914 -0.067 0.000 2.626 16 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 16 V C 1.887 177.912 176.094 -0.116 0.000 1.067 16 V CA 1.967 64.164 62.300 -0.173 0.000 1.081 16 V CB -0.866 30.902 31.823 -0.093 0.000 0.686 16 V HN 0.148 nan 8.190 nan 0.000 0.468 17 T N 0.269 114.847 114.554 0.041 0.000 2.746 17 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 17 T C 1.815 176.556 174.700 0.069 0.000 1.039 17 T CA 2.044 64.217 62.100 0.122 0.000 1.142 17 T CB -0.291 68.629 68.868 0.087 0.000 0.866 17 T HN 0.549 nan 8.240 nan 0.000 0.444 18 E N 0.858 121.063 120.200 0.009 0.000 2.038 18 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 18 E C 2.055 178.637 176.600 -0.030 0.000 1.000 18 E CA 0.981 57.379 56.400 -0.004 0.000 0.803 18 E CB -0.479 29.212 29.700 -0.014 0.000 0.750 18 E HN 0.479 nan 8.360 nan 0.000 0.448 19 I N -0.228 120.271 120.570 -0.118 0.000 2.118 19 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 19 I C 1.869 177.909 176.117 -0.129 0.000 1.070 19 I CA 1.161 62.345 61.300 -0.193 0.000 1.327 19 I CB -0.299 37.465 38.000 -0.394 0.000 1.034 19 I HN 0.109 nan 8.210 nan 0.000 0.405 20 F N 1.011 120.973 119.950 0.021 0.000 2.186 20 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 20 F C 2.418 178.229 175.800 0.018 0.000 1.090 20 F CA 1.192 59.204 58.000 0.019 0.000 1.307 20 F CB -0.794 38.216 39.000 0.017 0.000 1.019 20 F HN -0.069 nan 8.300 nan 0.000 0.489 21 K N -0.166 120.344 120.400 0.183 0.000 2.209 21 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 21 K C 2.171 178.819 176.600 0.081 0.000 1.048 21 K CA 0.970 57.324 56.287 0.112 0.000 0.940 21 K CB -0.299 32.248 32.500 0.077 0.000 0.729 21 K HN 0.225 nan 8.250 nan 0.000 0.451 22 A N 0.607 123.465 122.820 0.063 0.000 2.016 22 A HA 0.005 4.325 4.320 -0.000 0.000 0.217 22 A C 1.835 179.450 177.584 0.052 0.000 1.162 22 A CA 0.759 52.818 52.037 0.038 0.000 0.662 22 A CB -0.153 18.850 19.000 0.006 0.000 0.812 22 A HN 0.143 nan 8.150 nan 0.000 0.450 23 L N -0.787 120.489 121.223 0.088 0.000 2.446 23 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 23 L C 1.865 178.792 176.870 0.096 0.000 1.116 23 L CA 0.361 55.260 54.840 0.097 0.000 0.844 23 L CB -0.117 42.034 42.059 0.153 0.000 0.970 23 L HN 0.435 nan 8.230 nan 0.000 0.457 24 G N 0.394 109.254 108.800 0.100 0.000 3.353 24 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.247 24 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.247 24 G C -0.456 174.490 174.900 0.077 0.000 1.025 24 G CA 0.059 45.210 45.100 0.084 0.000 1.863 24 G HN 0.192 nan 8.290 nan 0.000 0.635 25 D N -0.425 120.023 120.400 0.081 0.000 2.966 25 D HA 0.035 4.675 4.640 -0.000 0.000 0.222 25 D C 0.205 176.573 176.300 0.113 0.000 1.292 25 D CA -0.721 53.333 54.000 0.091 0.000 0.907 25 D CB 1.438 42.277 40.800 0.065 0.000 1.621 25 D HN 0.013 nan 8.370 nan 0.000 0.557 26 Y N 4.858 125.165 120.300 0.011 0.000 2.081 26 Y HA -0.241 4.308 4.550 -0.000 0.000 0.280 26 Y C 1.666 177.568 175.900 0.002 0.000 1.163 26 Y CA 2.042 60.146 58.100 0.005 0.000 1.135 26 Y CB -0.110 38.350 38.460 -0.000 0.000 0.970 26 Y HN 0.436 nan 8.280 nan 0.000 0.498 27 N N 0.070 118.724 118.700 -0.077 0.000 2.270 27 N HA -0.098 4.642 4.740 -0.000 0.000 0.181 27 N C 1.861 177.290 175.510 -0.135 0.000 1.016 27 N CA 1.156 54.100 53.050 -0.177 0.000 0.870 27 N CB -0.298 38.159 38.487 -0.050 0.000 0.979 27 N HN 0.459 nan 8.380 nan 0.000 0.431 28 R N 0.223 120.685 120.500 -0.064 0.000 2.115 28 R HA 0.088 4.428 4.340 -0.000 0.000 0.226 28 R C 1.743 178.007 176.300 -0.060 0.000 1.100 28 R CA 0.492 56.564 56.100 -0.048 0.000 0.980 28 R CB -0.015 30.279 30.300 -0.009 0.000 0.875 28 R HN 0.171 nan 8.270 nan 0.000 0.445 29 I N 0.843 121.369 120.570 -0.072 0.000 2.252 29 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 29 I C 2.260 178.306 176.117 -0.120 0.000 1.102 29 I CA 1.327 62.589 61.300 -0.064 0.000 1.385 29 I CB -0.730 37.249 38.000 -0.035 0.000 1.064 29 I HN 0.149 nan 8.210 nan 0.000 0.414 30 R N 0.366 120.728 120.500 -0.231 0.000 2.115 30 R HA -0.078 4.262 4.340 -0.000 0.000 0.230 30 R C 2.276 178.493 176.300 -0.139 0.000 1.111 30 R CA 1.124 57.086 56.100 -0.230 0.000 0.976 30 R CB -0.169 29.919 30.300 -0.354 0.000 0.870 30 R HN 0.348 nan 8.270 nan 0.000 0.445 31 I N 0.360 120.858 120.570 -0.120 0.000 2.286 31 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 31 I C 2.378 178.465 176.117 -0.050 0.000 1.104 31 I CA 0.953 62.202 61.300 -0.085 0.000 1.397 31 I CB -0.158 37.789 38.000 -0.088 0.000 1.072 31 I HN 0.117 nan 8.210 nan 0.000 0.417 32 M N -0.006 119.571 119.600 -0.038 0.000 2.086 32 M HA -0.195 4.285 4.480 -0.000 0.000 0.261 32 M C 2.289 178.589 176.300 -0.000 0.000 1.067 32 M CA 1.589 56.884 55.300 -0.007 0.000 1.116 32 M CB -1.244 31.358 32.600 0.005 0.000 1.348 32 M HN 0.234 nan 8.290 nan 0.000 0.407 33 E N 0.896 121.088 120.200 -0.014 0.000 2.058 33 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 33 E C 2.068 178.667 176.600 -0.001 0.000 0.997 33 E CA 1.271 57.667 56.400 -0.005 0.000 0.801 33 E CB -0.371 29.317 29.700 -0.021 0.000 0.746 33 E HN 0.376 nan 8.360 nan 0.000 0.450 34 L N 0.673 121.886 121.223 -0.016 0.000 2.046 34 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 34 L C 2.335 179.222 176.870 0.029 0.000 1.077 34 L CA 1.380 56.218 54.840 -0.002 0.000 0.747 34 L CB -0.844 41.197 42.059 -0.031 0.000 0.896 34 L HN 0.123 nan 8.230 nan 0.000 0.432 35 L N -0.089 121.151 121.223 0.028 0.000 2.191 35 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 35 L C 2.802 179.698 176.870 0.044 0.000 1.103 35 L CA 1.817 56.687 54.840 0.050 0.000 0.769 35 L CB -1.045 41.044 42.059 0.051 0.000 0.908 35 L HN 0.632 nan 8.230 nan 0.000 0.438 36 S N -2.350 113.370 115.700 0.034 0.000 2.474 36 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 36 S C 1.793 176.412 174.600 0.031 0.000 0.997 36 S CA 1.034 59.252 58.200 0.032 0.000 0.949 36 S CB -0.379 62.840 63.200 0.031 0.000 0.766 36 S HN 0.170 nan 8.310 nan 0.000 0.517 37 V N 0.103 120.038 119.914 0.035 0.000 2.492 37 V HA 0.303 4.423 4.120 -0.000 0.000 0.241 37 V C 1.061 177.180 176.094 0.041 0.000 1.041 37 V CA 1.091 63.413 62.300 0.037 0.000 1.057 37 V CB 0.350 32.197 31.823 0.040 0.000 0.711 37 V HN 0.612 nan 8.190 nan 0.000 0.468 38 S N -0.431 115.302 115.700 0.055 0.000 2.543 38 S HA 0.328 4.798 4.470 -0.000 0.000 0.273 38 S C -0.809 173.834 174.600 0.072 0.000 1.152 38 S CA -0.848 57.385 58.200 0.056 0.000 0.910 38 S CB 1.550 64.787 63.200 0.061 0.000 1.105 38 S HN 0.594 nan 8.310 nan 0.000 0.465 39 E N 2.922 123.155 120.200 0.055 0.000 2.422 39 E HA 0.578 4.928 4.350 -0.000 0.000 0.260 39 E C 0.113 176.768 176.600 0.091 0.000 1.108 39 E CA -0.493 55.950 56.400 0.071 0.000 0.943 39 E CB 0.562 30.287 29.700 0.042 0.000 0.961 39 E HN 0.905 nan 8.360 nan 0.000 0.443 40 A N 1.181 124.082 122.820 0.135 0.000 2.544 40 A HA 0.474 4.794 4.320 -0.000 0.000 0.291 40 A C -0.717 176.990 177.584 0.206 0.000 1.055 40 A CA -0.405 51.729 52.037 0.162 0.000 0.651 40 A CB 0.984 20.171 19.000 0.312 0.000 1.296 40 A HN 0.828 nan 8.150 nan 0.000 0.431 41 S N -0.441 115.373 115.700 0.191 0.000 2.693 41 S HA 0.520 4.990 4.470 -0.000 0.000 0.276 41 S C 1.054 175.758 174.600 0.173 0.000 1.192 41 S CA 0.047 58.367 58.200 0.200 0.000 0.994 41 S CB 1.006 64.287 63.200 0.134 0.000 1.012 41 S HN 1.328 nan 8.310 nan 0.000 0.550 42 V N 1.734 121.731 119.914 0.138 0.000 2.332 42 V HA -0.078 4.042 4.120 -0.000 0.000 0.248 42 V C 2.719 178.849 176.094 0.061 0.000 1.055 42 V CA 2.421 64.750 62.300 0.048 0.000 1.038 42 V CB -1.744 30.101 31.823 0.036 0.000 0.651 42 V HN 1.060 nan 8.190 nan 0.000 0.450 43 G N -1.097 107.756 108.800 0.089 0.000 2.418 43 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 43 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 43 G C 1.457 176.441 174.900 0.140 0.000 1.158 43 G CA 1.261 46.416 45.100 0.092 0.000 0.771 43 G HN 0.630 nan 8.290 nan 0.000 0.545 44 H N 0.857 119.964 119.070 0.062 0.000 2.321 44 H HA 0.056 4.612 4.556 -0.000 0.000 0.300 44 H C 2.542 177.920 175.328 0.083 0.000 1.087 44 H CA 1.579 57.677 56.048 0.084 0.000 1.319 44 H CB -0.278 29.522 29.762 0.063 0.000 1.379 44 H HN 0.324 nan 8.280 nan 0.000 0.501 45 I N -0.645 119.919 120.570 -0.010 0.000 2.163 45 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 45 I C 2.710 178.770 176.117 -0.095 0.000 1.085 45 I CA 1.622 62.863 61.300 -0.098 0.000 1.347 45 I CB -0.562 37.406 38.000 -0.054 0.000 1.044 45 I HN 0.326 nan 8.210 nan 0.000 0.408 46 S N -0.087 115.595 115.700 -0.030 0.000 2.382 46 S HA -0.290 4.180 4.470 -0.000 0.000 0.228 46 S C 2.142 176.739 174.600 -0.005 0.000 1.027 46 S CA 1.782 59.973 58.200 -0.016 0.000 0.991 46 S CB -0.366 62.843 63.200 0.016 0.000 0.823 46 S HN 0.589 nan 8.310 nan 0.000 0.469 47 H N 0.830 119.857 119.070 -0.071 0.000 2.307 47 H HA 0.061 4.617 4.556 -0.000 0.000 0.303 47 H C 2.321 177.591 175.328 -0.097 0.000 1.073 47 H CA 2.338 58.349 56.048 -0.062 0.000 1.338 47 H CB -0.735 29.011 29.762 -0.027 0.000 1.389 47 H HN 0.533 nan 8.280 nan 0.000 0.503 48 Q N -0.038 119.573 119.800 -0.315 0.000 2.096 48 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 48 Q C 1.797 177.644 176.000 -0.255 0.000 0.982 48 Q CA 1.954 57.548 55.803 -0.349 0.000 0.850 48 Q CB -0.013 28.508 28.738 -0.362 0.000 0.901 48 Q HN 0.590 nan 8.270 nan 0.000 0.422 49 L N -0.034 121.071 121.223 -0.196 0.000 2.567 49 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 49 L C 0.478 177.281 176.870 -0.112 0.000 1.119 49 L CA 0.049 54.803 54.840 -0.143 0.000 0.871 49 L CB -0.308 41.673 42.059 -0.130 0.000 1.036 49 L HN 0.409 nan 8.230 nan 0.000 0.459 50 N N 1.174 119.800 118.700 -0.122 0.000 2.746 50 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 50 N C -0.854 174.628 175.510 -0.046 0.000 1.055 50 N CA -0.112 52.889 53.050 -0.081 0.000 0.699 50 N CB -0.576 37.868 38.487 -0.072 0.000 0.919 50 N HN 0.242 nan 8.380 nan 0.000 0.548 51 L N 0.905 122.102 121.223 -0.044 0.000 2.370 51 L HA 0.458 4.798 4.340 -0.000 0.000 0.266 51 L C 0.602 177.461 176.870 -0.019 0.000 1.002 51 L CA -0.886 53.936 54.840 -0.030 0.000 0.818 51 L CB 1.895 43.930 42.059 -0.041 0.000 1.325 51 L HN 0.210 nan 8.230 nan 0.000 0.418 52 S N 0.542 116.235 115.700 -0.011 0.000 2.585 52 S HA 0.122 4.592 4.470 -0.000 0.000 0.273 52 S C 0.658 175.256 174.600 -0.003 0.000 1.339 52 S CA -0.469 57.729 58.200 -0.003 0.000 1.028 52 S CB 1.252 64.449 63.200 -0.004 0.000 0.906 52 S HN 0.736 nan 8.310 nan 0.000 0.528 53 Q N 1.320 121.123 119.800 0.005 0.000 2.135 53 Q HA -0.152 4.187 4.340 -0.000 0.000 0.204 53 Q C 2.497 178.501 176.000 0.005 0.000 0.981 53 Q CA 1.815 57.622 55.803 0.006 0.000 0.856 53 Q CB -0.411 28.338 28.738 0.018 0.000 0.902 53 Q HN 1.019 nan 8.270 nan 0.000 0.425 54 S N 0.381 116.086 115.700 0.008 0.000 2.368 54 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 54 S C 1.651 176.265 174.600 0.022 0.000 1.029 54 S CA 1.379 59.588 58.200 0.015 0.000 0.988 54 S CB -0.523 62.680 63.200 0.004 0.000 0.838 54 S HN 0.444 nan 8.310 nan 0.000 0.462 55 N N 0.858 119.559 118.700 0.003 0.000 2.142 55 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 55 N C 1.711 177.238 175.510 0.028 0.000 1.023 55 N CA 1.386 54.441 53.050 0.008 0.000 0.852 55 N CB -0.181 38.298 38.487 -0.014 0.000 0.998 55 N HN 0.319 nan 8.380 nan 0.000 0.424 56 V N 0.663 120.572 119.914 -0.009 0.000 2.332 56 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 56 V C 2.359 178.410 176.094 -0.072 0.000 1.055 56 V CA 1.657 63.928 62.300 -0.049 0.000 1.038 56 V CB -0.589 31.194 31.823 -0.067 0.000 0.651 56 V HN 0.336 nan 8.190 nan 0.000 0.450 57 S N -1.284 114.393 115.700 -0.039 0.000 2.382 57 S HA -0.260 4.210 4.470 -0.000 0.000 0.228 57 S C 1.932 176.525 174.600 -0.011 0.000 1.027 57 S CA 1.872 60.046 58.200 -0.044 0.000 0.991 57 S CB -0.437 62.769 63.200 0.010 0.000 0.823 57 S HN 0.816 nan 8.310 nan 0.000 0.469 58 H N 1.327 120.366 119.070 -0.051 0.000 2.353 58 H HA -0.016 4.540 4.556 -0.000 0.000 0.300 58 H C 2.258 177.558 175.328 -0.046 0.000 1.090 58 H CA 1.623 57.649 56.048 -0.036 0.000 1.327 58 H CB 0.017 29.764 29.762 -0.025 0.000 1.383 58 H HN 0.178 nan 8.280 nan 0.000 0.508 59 Q N 0.246 120.060 119.800 0.023 0.000 2.083 59 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 59 Q C 2.693 178.630 176.000 -0.105 0.000 0.969 59 Q CA 0.974 56.755 55.803 -0.037 0.000 0.838 59 Q CB -0.354 28.375 28.738 -0.015 0.000 0.900 59 Q HN 0.514 nan 8.270 nan 0.000 0.436 60 L N 0.949 122.082 121.223 -0.149 0.000 2.083 60 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 60 L C 2.605 179.413 176.870 -0.104 0.000 1.083 60 L CA 1.261 55.981 54.840 -0.199 0.000 0.752 60 L CB -0.436 41.333 42.059 -0.484 0.000 0.899 60 L HN 0.239 nan 8.230 nan 0.000 0.433 61 K N 0.539 120.874 120.400 -0.108 0.000 2.063 61 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 61 K C 2.192 178.724 176.600 -0.113 0.000 1.048 61 K CA 1.602 57.836 56.287 -0.088 0.000 0.928 61 K CB -0.136 32.286 32.500 -0.130 0.000 0.713 61 K HN 0.112 nan 8.250 nan 0.000 0.442 62 L N 1.626 122.756 121.223 -0.155 0.000 2.005 62 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 62 L C 2.120 178.938 176.870 -0.086 0.000 1.072 62 L CA 1.460 56.224 54.840 -0.127 0.000 0.744 62 L CB -0.429 41.554 42.059 -0.127 0.000 0.895 62 L HN 0.237 nan 8.230 nan 0.000 0.433 63 L N -0.347 120.835 121.223 -0.070 0.000 2.079 63 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 63 L C 2.647 179.492 176.870 -0.043 0.000 1.081 63 L CA 1.867 56.681 54.840 -0.044 0.000 0.752 63 L CB -0.614 41.426 42.059 -0.033 0.000 0.896 63 L HN 0.361 nan 8.230 nan 0.000 0.433 64 K N 0.191 120.568 120.400 -0.038 0.000 2.062 64 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 64 K C 2.328 178.817 176.600 -0.185 0.000 1.051 64 K CA 1.425 57.683 56.287 -0.049 0.000 0.941 64 K CB -0.019 32.496 32.500 0.025 0.000 0.719 64 K HN 0.317 nan 8.250 nan 0.000 0.440 65 S N 0.178 115.777 115.700 -0.168 0.000 2.440 65 S HA -0.104 4.366 4.470 -0.000 0.000 0.238 65 S C 1.603 176.032 174.600 -0.285 0.000 1.010 65 S CA 1.082 59.151 58.200 -0.220 0.000 0.972 65 S CB -0.420 62.703 63.200 -0.129 0.000 0.774 65 S HN 0.237 nan 8.310 nan 0.000 0.501 66 V N -2.770 117.025 119.914 -0.198 0.000 3.271 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.327 66 V C 0.314 176.395 176.094 -0.021 0.000 1.389 66 V CA -0.409 61.831 62.300 -0.100 0.000 1.156 66 V CB -1.760 30.035 31.823 -0.047 0.000 1.103 66 V HN 0.579 nan 8.190 nan 0.000 0.453 67 H N -0.599 118.465 119.070 -0.010 0.000 2.820 67 H HA -0.165 4.391 4.556 -0.000 0.000 0.295 67 H C 0.973 176.302 175.328 0.001 0.000 1.187 67 H CA 1.252 57.298 56.048 -0.002 0.000 1.144 67 H CB -1.538 28.221 29.762 -0.005 0.000 1.354 67 H HN 0.492 nan 8.280 nan 0.000 0.395 68 L N -0.307 120.949 121.223 0.055 0.000 2.249 68 L HA 0.080 4.420 4.340 -0.000 0.000 0.207 68 L C 1.297 178.201 176.870 0.057 0.000 1.090 68 L CA 0.967 55.835 54.840 0.045 0.000 0.802 68 L CB 0.503 42.572 42.059 0.017 0.000 0.947 68 L HN 0.166 nan 8.230 nan 0.000 0.453 69 V N -2.341 117.612 119.914 0.065 0.000 3.040 69 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 69 V C -0.883 175.276 176.094 0.109 0.000 1.115 69 V CA -0.891 61.471 62.300 0.104 0.000 0.998 69 V CB 1.948 33.860 31.823 0.149 0.000 1.042 69 V HN 0.243 nan 8.190 nan 0.000 0.433 70 K N 2.309 122.767 120.400 0.096 0.000 2.444 70 K HA 0.987 5.307 4.320 -0.000 0.000 0.252 70 K C -0.881 175.654 176.600 -0.108 0.000 0.993 70 K CA -0.608 55.690 56.287 0.019 0.000 0.847 70 K CB 2.585 35.091 32.500 0.010 0.000 1.340 70 K HN 1.434 nan 8.250 nan 0.000 0.446 71 A N 1.354 124.026 122.820 -0.248 0.000 2.414 71 A HA 0.621 4.941 4.320 -0.000 0.000 0.306 71 A C -1.521 175.889 177.584 -0.290 0.000 1.054 71 A CA -0.820 50.904 52.037 -0.521 0.000 0.724 71 A CB 1.754 20.162 19.000 -0.986 0.000 1.267 71 A HN 0.739 nan 8.150 nan 0.000 0.418 72 K N 1.540 121.784 120.400 -0.259 0.000 2.482 72 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 72 K C -0.694 175.830 176.600 -0.127 0.000 0.936 72 K CA -0.612 55.587 56.287 -0.147 0.000 0.791 72 K CB 1.620 34.062 32.500 -0.097 0.000 1.213 72 K HN 0.833 nan 8.250 nan 0.000 0.428 73 R N 3.730 124.175 120.500 -0.091 0.000 2.316 73 R HA 0.106 4.445 4.340 -0.000 0.000 0.314 73 R C -0.908 175.365 176.300 -0.044 0.000 1.069 73 R CA 0.233 56.296 56.100 -0.062 0.000 0.959 73 R CB 0.686 30.959 30.300 -0.046 0.000 0.987 73 R HN 0.595 nan 8.270 nan 0.000 0.446 74 Q N 3.884 123.663 119.800 -0.035 0.000 2.397 74 Q HA 0.272 4.612 4.340 -0.000 0.000 0.260 74 Q C 0.036 176.025 176.000 -0.017 0.000 1.002 74 Q CA -0.033 55.755 55.803 -0.026 0.000 0.716 74 Q CB 2.091 30.813 28.738 -0.027 0.000 1.258 74 Q HN 1.092 nan 8.270 nan 0.000 0.477 75 G N 2.014 110.805 108.800 -0.015 0.000 3.226 75 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.270 75 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.270 75 G C 0.548 175.444 174.900 -0.008 0.000 1.592 75 G CA 0.490 45.584 45.100 -0.011 0.000 1.055 75 G HN 0.527 nan 8.290 nan 0.000 0.582 76 Q N 0.145 119.943 119.800 -0.004 0.000 2.548 76 Q HA 0.354 4.694 4.340 -0.000 0.000 0.230 76 Q C 1.687 177.690 176.000 0.006 0.000 0.899 76 Q CA 0.769 56.573 55.803 0.001 0.000 0.936 76 Q CB 0.631 29.371 28.738 0.004 0.000 1.114 76 Q HN 0.795 nan 8.270 nan 0.000 0.606 77 S N 0.027 115.733 115.700 0.011 0.000 2.687 77 S HA 0.476 4.946 4.470 -0.000 0.000 0.283 77 S C 0.158 174.765 174.600 0.012 0.000 1.170 77 S CA -0.809 57.405 58.200 0.024 0.000 1.008 77 S CB 1.000 64.226 63.200 0.043 0.000 1.026 77 S HN 0.009 nan 8.310 nan 0.000 0.541 78 M N 1.996 121.610 119.600 0.024 0.000 2.211 78 M HA 0.388 4.867 4.480 -0.000 0.000 0.356 78 M C -0.662 175.623 176.300 -0.025 0.000 1.216 78 M CA -0.466 54.804 55.300 -0.049 0.000 1.134 78 M CB 0.405 32.954 32.600 -0.086 0.000 1.564 78 M HN 0.566 nan 8.290 nan 0.000 0.463 79 I N 4.130 124.637 120.570 -0.105 0.000 2.339 79 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 79 I C -0.466 175.578 176.117 -0.122 0.000 0.994 79 I CA -0.709 60.574 61.300 -0.028 0.000 1.191 79 I CB 0.388 38.375 38.000 -0.022 0.000 1.343 79 I HN 0.547 nan 8.210 nan 0.000 0.458 80 Y N 4.106 124.416 120.300 0.017 0.000 2.376 80 Y HA 0.530 5.079 4.550 -0.000 0.000 0.325 80 Y C 0.890 176.799 175.900 0.016 0.000 1.199 80 Y CA 0.042 58.151 58.100 0.014 0.000 1.206 80 Y CB 1.767 40.236 38.460 0.016 0.000 1.229 80 Y HN 0.663 nan 8.280 nan 0.000 0.480 81 S N 0.934 116.730 115.700 0.161 0.000 2.615 81 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 81 S C -1.799 172.853 174.600 0.086 0.000 1.161 81 S CA -1.076 57.181 58.200 0.096 0.000 0.817 81 S CB 0.903 64.129 63.200 0.044 0.000 1.131 81 S HN 0.344 nan 8.310 nan 0.000 0.467 82 L N 2.355 123.613 121.223 0.058 0.000 2.485 82 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 82 L C 1.695 178.587 176.870 0.037 0.000 1.207 82 L CA 0.492 55.361 54.840 0.048 0.000 0.855 82 L CB -0.010 42.069 42.059 0.033 0.000 1.114 82 L HN 1.047 nan 8.230 nan 0.000 0.485 83 D N 0.567 120.994 120.400 0.045 0.000 2.137 83 D HA -0.156 4.484 4.640 -0.000 0.000 0.189 83 D C 0.175 176.476 176.300 0.003 0.000 0.998 83 D CA 2.262 56.287 54.000 0.041 0.000 0.839 83 D CB 0.359 41.203 40.800 0.072 0.000 0.962 83 D HN 0.821 nan 8.370 nan 0.000 0.446 84 D N -2.307 118.080 120.400 -0.021 0.000 2.825 84 D HA 0.034 4.674 4.640 -0.000 0.000 0.327 84 D C 0.986 177.206 176.300 -0.133 0.000 1.277 84 D CA -0.687 53.254 54.000 -0.098 0.000 0.950 84 D CB -0.204 40.498 40.800 -0.163 0.000 1.438 84 D HN 0.110 nan 8.370 nan 0.000 0.526 85 I N -0.100 120.325 120.570 -0.242 0.000 2.264 85 I HA -0.303 3.866 4.170 -0.000 0.000 0.248 85 I C 1.577 177.618 176.117 -0.127 0.000 1.111 85 I CA 1.456 62.640 61.300 -0.194 0.000 1.382 85 I CB -0.171 37.698 38.000 -0.218 0.000 1.060 85 I HN 0.368 nan 8.210 nan 0.000 0.418 86 H N -0.548 118.527 119.070 0.008 0.000 2.387 86 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 86 H C 2.278 177.616 175.328 0.017 0.000 1.090 86 H CA 1.528 57.581 56.048 0.009 0.000 1.332 86 H CB -0.202 29.559 29.762 -0.002 0.000 1.386 86 H HN 0.229 nan 8.280 nan 0.000 0.516 87 V N 0.930 120.905 119.914 0.103 0.000 2.358 87 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 87 V C 2.642 178.772 176.094 0.061 0.000 1.047 87 V CA 1.538 63.882 62.300 0.072 0.000 1.035 87 V CB -0.862 30.992 31.823 0.051 0.000 0.658 87 V HN 0.574 nan 8.190 nan 0.000 0.452 88 A N -0.081 122.762 122.820 0.039 0.000 1.877 88 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 88 A C 2.413 180.026 177.584 0.048 0.000 1.186 88 A CA 2.551 54.609 52.037 0.035 0.000 0.620 88 A CB -1.032 17.976 19.000 0.013 0.000 0.822 88 A HN 0.492 nan 8.150 nan 0.000 0.443 89 T N -0.144 114.442 114.554 0.054 0.000 2.708 89 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 89 T C 1.961 176.710 174.700 0.082 0.000 1.037 89 T CA 1.723 63.861 62.100 0.064 0.000 1.146 89 T CB -0.354 68.559 68.868 0.075 0.000 0.865 89 T HN 0.533 nan 8.240 nan 0.000 0.435 90 M N 0.489 120.147 119.600 0.097 0.000 2.082 90 M HA -0.141 4.339 4.480 -0.000 0.000 0.258 90 M C 2.215 178.584 176.300 0.116 0.000 1.069 90 M CA 1.759 57.128 55.300 0.115 0.000 1.102 90 M CB -0.295 32.380 32.600 0.125 0.000 1.336 90 M HN 0.246 nan 8.290 nan 0.000 0.404 91 L N 0.641 121.924 121.223 0.099 0.000 2.027 91 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 91 L C 2.163 179.088 176.870 0.092 0.000 1.074 91 L CA 1.982 56.878 54.840 0.093 0.000 0.745 91 L CB -0.602 41.500 42.059 0.072 0.000 0.898 91 L HN 0.252 nan 8.230 nan 0.000 0.433 92 K N -1.067 119.383 120.400 0.083 0.000 2.097 92 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 92 K C 2.123 178.797 176.600 0.124 0.000 1.049 92 K CA 1.229 57.569 56.287 0.087 0.000 0.933 92 K CB -0.178 32.358 32.500 0.059 0.000 0.717 92 K HN 0.375 nan 8.250 nan 0.000 0.442 93 Q N 0.140 120.011 119.800 0.119 0.000 2.119 93 Q HA -0.086 4.254 4.340 -0.000 0.000 0.201 93 Q C 2.211 178.330 176.000 0.198 0.000 0.972 93 Q CA 1.547 57.444 55.803 0.156 0.000 0.847 93 Q CB -0.195 28.611 28.738 0.113 0.000 0.903 93 Q HN 0.338 nan 8.270 nan 0.000 0.433 94 A N 1.018 123.927 122.820 0.148 0.000 1.898 94 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 94 A C 2.055 179.728 177.584 0.147 0.000 1.181 94 A CA 0.939 53.059 52.037 0.139 0.000 0.620 94 A CB -0.424 18.639 19.000 0.104 0.000 0.819 94 A HN 0.230 nan 8.150 nan 0.000 0.442 95 I N -0.172 120.477 120.570 0.133 0.000 2.163 95 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 95 I C 2.362 178.554 176.117 0.124 0.000 1.085 95 I CA 2.331 63.696 61.300 0.109 0.000 1.347 95 I CB -1.710 36.351 38.000 0.101 0.000 1.044 95 I HN 0.630 nan 8.210 nan 0.000 0.408 96 H N 0.134 119.260 119.070 0.094 0.000 2.353 96 H HA -0.240 4.315 4.556 -0.000 0.000 0.300 96 H C 2.445 177.861 175.328 0.145 0.000 1.090 96 H CA 2.373 58.494 56.048 0.121 0.000 1.327 96 H CB -0.345 29.504 29.762 0.145 0.000 1.383 96 H HN 0.400 nan 8.280 nan 0.000 0.508 97 H N -0.273 118.793 119.070 -0.006 0.000 2.421 97 H HA 0.000 4.556 4.556 -0.000 0.000 0.298 97 H C 2.098 177.165 175.328 -0.435 0.000 1.087 97 H CA 1.610 57.552 56.048 -0.176 0.000 1.330 97 H CB -0.342 29.424 29.762 0.006 0.000 1.388 97 H HN 0.469 nan 8.280 nan 0.000 0.526 98 A N 0.022 122.706 122.820 -0.227 0.000 1.968 98 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 98 A C 2.177 179.582 177.584 -0.297 0.000 1.169 98 A CA 1.438 53.330 52.037 -0.242 0.000 0.638 98 A CB -0.140 18.818 19.000 -0.070 0.000 0.812 98 A HN 0.476 nan 8.150 nan 0.000 0.446 99 N N -0.348 118.195 118.700 -0.262 0.000 2.336 99 N HA -0.003 4.737 4.740 -0.000 0.000 0.177 99 N C 0.573 175.954 175.510 -0.215 0.000 1.018 99 N CA 0.829 53.766 53.050 -0.189 0.000 0.878 99 N CB -0.404 38.041 38.487 -0.070 0.000 0.997 99 N HN 0.842 nan 8.380 nan 0.000 0.433 100 H N 0.574 119.466 119.070 -0.296 0.000 2.836 100 H HA 0.292 4.848 4.556 -0.000 0.000 0.368 100 H C -2.441 172.778 175.328 -0.181 0.000 1.164 100 H CA -1.527 54.371 56.048 -0.251 0.000 1.425 100 H CB -0.913 28.634 29.762 -0.358 0.000 1.414 100 H HN -0.098 nan 8.280 nan 0.000 0.614 101 P HA 0.138 nan 4.420 nan 0.000 0.267 101 P C -0.950 176.414 177.300 0.108 0.000 1.205 101 P CA 0.094 63.228 63.100 0.057 0.000 0.765 101 P CB 0.459 32.184 31.700 0.042 0.000 0.828 102 K N 2.976 123.377 120.400 0.001 0.000 2.604 102 K HA 0.190 4.510 4.320 -0.000 0.000 0.247 102 K C 0.268 176.860 176.600 -0.012 0.000 0.956 102 K CA -0.742 55.544 56.287 -0.002 0.000 0.896 102 K CB 1.772 34.214 32.500 -0.098 0.000 1.131 102 K HN 0.438 nan 8.250 nan 0.000 0.440 103 E N 0.000 120.203 120.200 0.006 0.000 2.725 103 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 103 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 103 E CB 0.000 29.702 29.700 0.004 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440