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 3b32_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQLTEEQIAE FKEAFSLFDK DGDGTITTKE LGTVMRSLGQ NPTEAELQDM DATA SEQUENCE INEVDADGNG TIDFPEFLTM MARK 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 D HA 0.000 nan 4.640 nan 0.000 0.000 2 D C 0.000 176.315 176.300 0.025 0.000 0.000 2 D CA 0.000 54.012 54.000 0.019 0.000 0.000 2 D CB 0.000 40.812 40.800 0.020 0.000 0.000 3 Q N 1.010 120.823 119.800 0.022 0.000 2.333 3 Q HA 0.121 4.473 4.340 0.020 0.000 0.299 3 Q C -0.111 175.908 176.000 0.032 0.000 1.067 3 Q CA -0.437 55.381 55.803 0.026 0.000 0.943 3 Q CB 0.673 29.423 28.738 0.019 0.000 1.233 3 Q HN 0.342 nan 8.270 nan 0.000 0.401 4 L N 3.916 125.167 121.223 0.046 0.000 2.525 4 L HA 0.050 4.402 4.340 0.020 0.000 0.278 4 L C -0.146 176.739 176.870 0.025 0.000 1.218 4 L CA 1.010 55.885 54.840 0.057 0.000 0.878 4 L CB 0.594 42.707 42.059 0.090 0.000 1.127 4 L HN 0.795 nan 8.230 nan 0.000 0.492 5 T N 0.673 115.225 114.554 -0.003 0.000 2.952 5 T HA 0.375 4.738 4.350 0.020 0.000 0.286 5 T C 0.788 175.462 174.700 -0.044 0.000 1.024 5 T CA -0.733 61.353 62.100 -0.023 0.000 1.029 5 T CB 1.221 70.069 68.868 -0.034 0.000 1.094 5 T HN 0.638 nan 8.240 nan 0.000 0.515 6 E N 0.526 120.705 120.200 -0.035 0.000 2.110 6 E HA -0.181 4.181 4.350 0.020 0.000 0.193 6 E C 1.804 178.362 176.600 -0.071 0.000 0.988 6 E CA 1.341 57.717 56.400 -0.040 0.000 0.804 6 E CB -0.107 29.579 29.700 -0.024 0.000 0.745 6 E HN 0.941 nan 8.360 nan 0.000 0.458 7 E N 0.997 121.153 120.200 -0.075 0.000 2.058 7 E HA -0.239 4.123 4.350 0.020 0.000 0.194 7 E C 2.050 178.543 176.600 -0.178 0.000 0.997 7 E CA 1.241 57.587 56.400 -0.090 0.000 0.801 7 E CB 0.080 29.741 29.700 -0.066 0.000 0.746 7 E HN 0.273 nan 8.360 nan 0.000 0.450 8 Q N 0.126 119.774 119.800 -0.253 0.000 2.079 8 Q HA -0.143 4.209 4.340 0.020 0.000 0.200 8 Q C 2.412 177.868 176.000 -0.906 0.000 0.974 8 Q CA 1.534 56.991 55.803 -0.576 0.000 0.840 8 Q CB -0.096 28.354 28.738 -0.481 0.000 0.898 8 Q HN 0.421 nan 8.270 nan 0.000 0.430 9 I N 0.698 121.015 120.570 -0.422 0.000 2.163 9 I HA -0.322 3.860 4.170 0.020 0.000 0.243 9 I C 2.432 178.514 176.117 -0.058 0.000 1.085 9 I CA 1.136 62.352 61.300 -0.140 0.000 1.347 9 I CB -0.441 37.567 38.000 0.013 0.000 1.044 9 I HN 0.180 nan 8.210 nan 0.000 0.408 10 A N 0.312 123.084 122.820 -0.081 0.000 1.933 10 A HA -0.229 4.103 4.320 0.020 0.000 0.218 10 A C 2.192 179.792 177.584 0.027 0.000 1.175 10 A CA 1.712 53.745 52.037 -0.008 0.000 0.628 10 A CB -0.587 18.401 19.000 -0.020 0.000 0.814 10 A HN 0.457 nan 8.150 nan 0.000 0.444 11 E N -0.729 119.429 120.200 -0.070 0.000 2.058 11 E HA -0.181 4.181 4.350 0.020 0.000 0.194 11 E C 1.727 178.476 176.600 0.248 0.000 0.997 11 E CA 1.479 57.889 56.400 0.016 0.000 0.801 11 E CB -0.354 29.287 29.700 -0.098 0.000 0.746 11 E HN 0.808 nan 8.360 nan 0.000 0.450 12 F N 1.184 121.287 119.950 0.255 0.000 2.134 12 F HA -0.154 4.384 4.527 0.019 0.000 0.299 12 F C 2.376 178.507 175.800 0.552 0.000 1.097 12 F CA 0.539 58.771 58.000 0.386 0.000 1.264 12 F CB -0.106 39.118 39.000 0.373 0.000 1.001 12 F HN -0.103 nan 8.300 nan 0.000 0.479 13 K N 0.531 121.291 120.400 0.600 0.000 2.097 13 K HA -0.164 4.168 4.320 0.020 0.000 0.205 13 K C 1.758 178.562 176.600 0.341 0.000 1.050 13 K CA 1.516 58.053 56.287 0.417 0.000 0.938 13 K CB -0.271 32.319 32.500 0.150 0.000 0.718 13 K HN 0.340 nan 8.250 nan 0.000 0.442 14 E N 0.685 121.046 120.200 0.269 0.000 2.072 14 E HA -0.162 4.200 4.350 0.020 0.000 0.191 14 E C 2.082 178.827 176.600 0.241 0.000 0.985 14 E CA 1.010 57.529 56.400 0.199 0.000 0.801 14 E CB -0.087 29.698 29.700 0.141 0.000 0.750 14 E HN 0.320 nan 8.360 nan 0.000 0.452 15 A N 0.983 124.019 122.820 0.361 0.000 1.877 15 A HA -0.190 4.142 4.320 0.020 0.000 0.216 15 A C 1.998 179.797 177.584 0.359 0.000 1.186 15 A CA 1.080 53.396 52.037 0.464 0.000 0.620 15 A CB -0.842 18.564 19.000 0.677 0.000 0.822 15 A HN 0.335 nan 8.150 nan 0.000 0.443 16 F N 1.178 121.132 119.950 0.007 0.000 2.126 16 F HA -0.211 4.321 4.527 0.008 0.000 0.299 16 F C 2.606 178.348 175.800 -0.097 0.000 1.096 16 F CA 1.995 59.721 58.000 -0.457 0.000 1.255 16 F CB -0.074 38.852 39.000 -0.124 0.000 0.997 16 F HN 0.208 nan 8.300 nan 0.000 0.479 17 S N 0.475 116.238 115.700 0.104 0.000 2.383 17 S HA -0.173 4.309 4.470 0.020 0.000 0.227 17 S C 1.825 176.394 174.600 -0.053 0.000 1.026 17 S CA 1.100 59.313 58.200 0.021 0.000 0.981 17 S CB -0.587 62.667 63.200 0.090 0.000 0.818 17 S HN 0.401 nan 8.310 nan 0.000 0.472 18 L N 0.953 122.163 121.223 -0.022 0.000 2.043 18 L HA -0.098 4.254 4.340 0.020 0.000 0.212 18 L C 1.704 178.410 176.870 -0.273 0.000 1.075 18 L CA 1.919 56.676 54.840 -0.139 0.000 0.752 18 L CB -0.747 41.210 42.059 -0.169 0.000 0.891 18 L HN 0.232 nan 8.230 nan 0.000 0.432 19 F N -0.489 119.314 119.950 -0.246 0.000 2.149 19 F HA -0.008 4.530 4.527 0.019 0.000 0.294 19 F C 1.396 176.995 175.800 -0.335 0.000 1.095 19 F CA 1.082 58.913 58.000 -0.282 0.000 1.276 19 F CB -0.570 38.202 39.000 -0.380 0.000 1.023 19 F HN 0.087 nan 8.300 nan 0.000 0.480 20 D N 0.755 120.966 120.400 -0.314 0.000 2.688 20 D HA 0.024 4.676 4.640 0.020 0.000 0.228 20 D C 1.013 177.221 176.300 -0.153 0.000 1.116 20 D CA 0.252 54.053 54.000 -0.331 0.000 1.023 20 D CB -0.234 40.197 40.800 -0.615 0.000 1.100 20 D HN 0.136 nan 8.370 nan 0.000 0.487 21 K N 0.302 120.638 120.400 -0.107 0.000 2.283 21 K HA -0.102 4.230 4.320 0.020 0.000 0.202 21 K C 0.953 177.526 176.600 -0.044 0.000 1.048 21 K CA 1.100 57.344 56.287 -0.072 0.000 0.948 21 K CB 0.243 32.701 32.500 -0.070 0.000 0.742 21 K HN 0.371 nan 8.250 nan 0.000 0.458 22 D N -0.849 119.529 120.400 -0.037 0.000 2.339 22 D HA 0.024 4.676 4.640 0.020 0.000 0.217 22 D C 0.985 177.283 176.300 -0.003 0.000 1.050 22 D CA 0.498 54.488 54.000 -0.017 0.000 0.856 22 D CB 0.077 40.870 40.800 -0.012 0.000 0.922 22 D HN 0.159 nan 8.370 nan 0.000 0.518 23 G N 1.977 110.777 108.800 -0.001 0.000 2.168 23 G HA2 -0.344 3.628 3.960 0.020 0.000 0.257 23 G HA3 -0.344 3.628 3.960 0.020 0.000 0.257 23 G C 0.640 175.573 174.900 0.055 0.000 0.997 23 G CA 0.643 45.763 45.100 0.032 0.000 0.708 23 G HN 0.578 nan 8.290 nan 0.000 0.520 24 D N -0.177 120.253 120.400 0.050 0.000 2.340 24 D HA 0.302 4.954 4.640 0.020 0.000 0.220 24 D C 1.768 178.131 176.300 0.104 0.000 1.039 24 D CA 0.731 54.766 54.000 0.059 0.000 0.866 24 D CB -0.607 40.217 40.800 0.039 0.000 0.913 24 D HN 1.555 nan 8.370 nan 0.000 0.523 25 G N -0.875 108.037 108.800 0.187 0.000 2.157 25 G HA2 -0.216 3.756 3.960 0.020 0.000 0.248 25 G HA3 -0.216 3.756 3.960 0.020 0.000 0.248 25 G C 0.231 175.370 174.900 0.397 0.000 0.979 25 G CA 0.404 45.693 45.100 0.314 0.000 0.650 25 G HN 0.679 nan 8.290 nan 0.000 0.529 26 T N -0.111 114.598 114.554 0.259 0.000 2.916 26 T HA 0.630 4.992 4.350 0.020 0.000 0.305 26 T C -0.481 174.240 174.700 0.035 0.000 1.119 26 T CA -0.540 61.693 62.100 0.221 0.000 1.008 26 T CB 1.172 70.122 68.868 0.137 0.000 1.129 26 T HN 0.445 nan 8.240 nan 0.000 0.480 27 I N 4.287 124.856 120.570 -0.001 0.000 2.312 27 I HA 0.319 4.501 4.170 0.020 0.000 0.290 27 I C 1.162 177.277 176.117 -0.003 0.000 1.008 27 I CA -0.649 60.601 61.300 -0.084 0.000 1.226 27 I CB 1.592 39.498 38.000 -0.156 0.000 1.371 27 I HN 0.676 nan 8.210 nan 0.000 0.468 28 T N 0.142 114.697 114.554 0.001 0.000 2.862 28 T HA 0.164 4.526 4.350 0.020 0.000 0.276 28 T C 1.465 176.181 174.700 0.025 0.000 0.974 28 T CA -0.089 62.021 62.100 0.016 0.000 0.966 28 T CB 1.301 70.176 68.868 0.012 0.000 1.072 28 T HN 0.727 nan 8.240 nan 0.000 0.538 29 T N -0.578 113.991 114.554 0.025 0.000 2.720 29 T HA -0.223 4.139 4.350 0.020 0.000 0.268 29 T C 1.732 176.450 174.700 0.030 0.000 1.037 29 T CA 1.490 63.607 62.100 0.029 0.000 1.144 29 T CB -0.696 68.185 68.868 0.022 0.000 0.864 29 T HN 0.845 nan 8.240 nan 0.000 0.444 30 K N 1.610 122.022 120.400 0.020 0.000 2.026 30 K HA -0.130 4.202 4.320 0.020 0.000 0.208 30 K C 2.272 178.882 176.600 0.017 0.000 1.048 30 K CA 1.690 57.986 56.287 0.015 0.000 0.929 30 K CB -0.382 32.122 32.500 0.006 0.000 0.713 30 K HN 0.430 nan 8.250 nan 0.000 0.439 31 E N 0.822 121.034 120.200 0.019 0.000 2.077 31 E HA -0.157 4.205 4.350 0.020 0.000 0.193 31 E C 2.035 178.685 176.600 0.083 0.000 0.989 31 E CA 0.911 57.325 56.400 0.023 0.000 0.800 31 E CB -0.111 29.592 29.700 0.005 0.000 0.746 31 E HN 0.165 nan 8.360 nan 0.000 0.452 32 L N 0.595 121.893 121.223 0.125 0.000 2.046 32 L HA -0.047 4.305 4.340 0.020 0.000 0.208 32 L C 2.146 179.095 176.870 0.131 0.000 1.077 32 L CA 2.119 57.084 54.840 0.208 0.000 0.747 32 L CB -0.884 41.261 42.059 0.142 0.000 0.896 32 L HN 0.104 nan 8.230 nan 0.000 0.432 33 G N -1.933 106.909 108.800 0.070 0.000 2.418 33 G HA2 -0.259 3.714 3.960 0.020 0.000 0.217 33 G HA3 -0.259 3.714 3.960 0.020 0.000 0.217 33 G C 1.450 176.361 174.900 0.019 0.000 1.158 33 G CA 1.188 46.312 45.100 0.040 0.000 0.771 33 G HN 0.424 nan 8.290 nan 0.000 0.545 34 T N 0.793 115.349 114.554 0.003 0.000 2.684 34 T HA -0.130 4.232 4.350 0.020 0.000 0.267 34 T C 2.546 177.211 174.700 -0.058 0.000 1.036 34 T CA 1.369 63.451 62.100 -0.030 0.000 1.148 34 T CB -0.281 68.560 68.868 -0.045 0.000 0.863 34 T HN 0.071 nan 8.240 nan 0.000 0.436 35 V N 1.611 121.475 119.914 -0.084 0.000 2.358 35 V HA -0.140 3.992 4.120 0.020 0.000 0.246 35 V C 2.595 178.661 176.094 -0.047 0.000 1.047 35 V CA 1.264 63.469 62.300 -0.159 0.000 1.035 35 V CB -0.545 31.035 31.823 -0.406 0.000 0.658 35 V HN 0.447 nan 8.190 nan 0.000 0.452 36 M N -0.459 119.155 119.600 0.023 0.000 2.108 36 M HA -0.161 4.331 4.480 0.020 0.000 0.261 36 M C 2.339 178.645 176.300 0.010 0.000 1.066 36 M CA 1.780 57.101 55.300 0.036 0.000 1.107 36 M CB -1.074 31.559 32.600 0.054 0.000 1.356 36 M HN 0.306 nan 8.290 nan 0.000 0.406 37 R N -0.036 120.463 120.500 -0.001 0.000 2.115 37 R HA -0.080 4.273 4.340 0.020 0.000 0.226 37 R C 2.412 178.702 176.300 -0.016 0.000 1.100 37 R CA 1.656 57.752 56.100 -0.007 0.000 0.980 37 R CB -0.449 29.845 30.300 -0.009 0.000 0.875 37 R HN 0.502 nan 8.270 nan 0.000 0.445 38 S N 1.007 116.688 115.700 -0.032 0.000 2.419 38 S HA -0.118 4.364 4.470 0.020 0.000 0.235 38 S C 1.733 176.319 174.600 -0.024 0.000 1.019 38 S CA 1.041 59.218 58.200 -0.038 0.000 0.982 38 S CB -0.235 62.925 63.200 -0.066 0.000 0.789 38 S HN 0.274 nan 8.310 nan 0.000 0.490 39 L N 1.049 122.263 121.223 -0.015 0.000 2.629 39 L HA 0.352 4.704 4.340 0.020 0.000 0.230 39 L C 1.732 178.603 176.870 0.003 0.000 1.151 39 L CA 0.284 55.123 54.840 -0.002 0.000 0.924 39 L CB -0.386 41.680 42.059 0.011 0.000 1.137 39 L HN 0.601 nan 8.230 nan 0.000 0.457 40 G N -0.796 108.004 108.800 -0.001 0.000 2.148 40 G HA2 -0.224 3.748 3.960 0.020 0.000 0.254 40 G HA3 -0.224 3.748 3.960 0.020 0.000 0.254 40 G C 0.234 175.137 174.900 0.005 0.000 0.981 40 G CA -0.139 44.962 45.100 0.001 0.000 0.670 40 G HN 0.322 nan 8.290 nan 0.000 0.528 41 Q N -0.028 119.777 119.800 0.008 0.000 2.193 41 Q HA 0.448 4.800 4.340 0.020 0.000 0.246 41 Q C 0.234 176.240 176.000 0.011 0.000 0.959 41 Q CA -0.607 55.203 55.803 0.012 0.000 0.904 41 Q CB 0.965 29.714 28.738 0.019 0.000 1.238 41 Q HN 0.442 nan 8.270 nan 0.000 0.469 42 N N 1.258 119.964 118.700 0.011 0.000 2.679 42 N HA 0.191 4.943 4.740 0.020 0.000 0.302 42 N C -2.288 173.229 175.510 0.012 0.000 1.941 42 N CA -1.016 52.039 53.050 0.010 0.000 0.875 42 N CB 0.819 39.310 38.487 0.007 0.000 1.278 42 N HN 0.331 nan 8.380 nan 0.000 0.490 43 P HA 0.115 nan 4.420 nan 0.000 0.274 43 P C 0.225 177.533 177.300 0.014 0.000 1.231 43 P CA 0.034 63.144 63.100 0.017 0.000 0.790 43 P CB 1.073 32.788 31.700 0.024 0.000 0.951 44 T N -1.967 112.594 114.554 0.012 0.000 2.816 44 T HA 0.101 4.463 4.350 0.020 0.000 0.282 44 T C 1.247 175.955 174.700 0.013 0.000 0.993 44 T CA -0.284 61.823 62.100 0.011 0.000 0.994 44 T CB 1.000 69.873 68.868 0.009 0.000 1.025 44 T HN 0.417 nan 8.240 nan 0.000 0.529 45 E N 0.978 121.185 120.200 0.011 0.000 2.058 45 E HA -0.128 4.234 4.350 0.020 0.000 0.194 45 E C 2.270 178.877 176.600 0.012 0.000 0.997 45 E CA 1.965 58.372 56.400 0.012 0.000 0.801 45 E CB -1.003 28.703 29.700 0.010 0.000 0.746 45 E HN 0.792 nan 8.360 nan 0.000 0.450 46 A N 0.541 123.367 122.820 0.010 0.000 1.902 46 A HA -0.230 4.102 4.320 0.020 0.000 0.217 46 A C 2.123 179.713 177.584 0.010 0.000 1.181 46 A CA 1.818 53.861 52.037 0.009 0.000 0.623 46 A CB -0.655 18.349 19.000 0.007 0.000 0.818 46 A HN 0.400 nan 8.150 nan 0.000 0.443 47 E N -0.299 119.907 120.200 0.011 0.000 2.077 47 E HA -0.158 4.205 4.350 0.020 0.000 0.193 47 E C 1.957 178.566 176.600 0.016 0.000 0.989 47 E CA 1.194 57.601 56.400 0.012 0.000 0.800 47 E CB -0.287 29.421 29.700 0.013 0.000 0.746 47 E HN 0.637 nan 8.360 nan 0.000 0.452 48 L N 0.647 121.882 121.223 0.020 0.000 2.046 48 L HA -0.241 4.111 4.340 0.020 0.000 0.208 48 L C 2.691 179.573 176.870 0.021 0.000 1.077 48 L CA 1.019 55.874 54.840 0.025 0.000 0.747 48 L CB -0.279 41.797 42.059 0.029 0.000 0.896 48 L HN 0.127 nan 8.230 nan 0.000 0.432 49 Q N 0.252 120.062 119.800 0.016 0.000 2.084 49 Q HA -0.216 4.136 4.340 0.020 0.000 0.202 49 Q C 1.776 177.782 176.000 0.010 0.000 0.978 49 Q CA 1.737 57.548 55.803 0.013 0.000 0.844 49 Q CB -0.189 28.556 28.738 0.011 0.000 0.898 49 Q HN 0.372 nan 8.270 nan 0.000 0.426 50 D N -0.585 119.820 120.400 0.008 0.000 2.123 50 D HA -0.183 4.469 4.640 0.020 0.000 0.196 50 D C 1.813 178.114 176.300 0.002 0.000 0.992 50 D CA 1.378 55.381 54.000 0.004 0.000 0.833 50 D CB -0.152 40.650 40.800 0.004 0.000 0.954 50 D HN 0.381 nan 8.370 nan 0.000 0.455 51 M N -0.053 119.551 119.600 0.006 0.000 2.117 51 M HA -0.113 4.380 4.480 0.020 0.000 0.262 51 M C 2.311 178.610 176.300 -0.002 0.000 1.065 51 M CA 1.090 56.392 55.300 0.003 0.000 1.114 51 M CB -0.094 32.515 32.600 0.015 0.000 1.361 51 M HN -0.007 nan 8.290 nan 0.000 0.408 52 I N -0.031 120.543 120.570 0.005 0.000 2.252 52 I HA -0.298 3.884 4.170 0.020 0.000 0.245 52 I C 1.905 178.023 176.117 0.001 0.000 1.102 52 I CA 1.359 62.663 61.300 0.006 0.000 1.385 52 I CB -0.705 37.304 38.000 0.015 0.000 1.064 52 I HN 0.418 nan 8.210 nan 0.000 0.414 53 N N 0.518 119.219 118.700 0.001 0.000 2.192 53 N HA -0.210 4.542 4.740 0.020 0.000 0.188 53 N C 1.644 177.149 175.510 -0.009 0.000 1.013 53 N CA 0.898 53.947 53.050 -0.002 0.000 0.863 53 N CB 0.014 38.500 38.487 -0.001 0.000 0.990 53 N HN 0.323 nan 8.380 nan 0.000 0.430 54 E N 0.355 120.547 120.200 -0.014 0.000 2.153 54 E HA -0.118 4.244 4.350 0.020 0.000 0.194 54 E C 1.774 178.355 176.600 -0.032 0.000 0.988 54 E CA 1.007 57.394 56.400 -0.023 0.000 0.811 54 E CB 0.102 29.786 29.700 -0.027 0.000 0.746 54 E HN 0.424 nan 8.360 nan 0.000 0.466 55 V N -1.860 118.036 119.914 -0.030 0.000 3.432 55 V HA 0.197 4.329 4.120 0.020 0.000 0.298 55 V C 0.327 176.408 176.094 -0.021 0.000 1.464 55 V CA -0.237 62.039 62.300 -0.039 0.000 1.046 55 V CB 0.383 32.170 31.823 -0.059 0.000 0.887 55 V HN -0.165 nan 8.190 nan 0.000 0.441 56 D N 1.797 122.192 120.400 -0.009 0.000 2.558 56 D HA 0.532 5.184 4.640 0.020 0.000 0.221 56 D C 1.435 177.735 176.300 -0.001 0.000 1.143 56 D CA 0.650 54.652 54.000 0.004 0.000 1.010 56 D CB 1.076 41.882 40.800 0.010 0.000 1.068 56 D HN 0.359 nan 8.370 nan 0.000 0.511 57 A N 3.261 126.077 122.820 -0.006 0.000 1.908 57 A HA -0.196 4.136 4.320 0.020 0.000 0.218 57 A C 1.753 179.336 177.584 -0.002 0.000 1.181 57 A CA 1.699 53.730 52.037 -0.010 0.000 0.627 57 A CB -0.286 18.704 19.000 -0.017 0.000 0.818 57 A HN 0.604 nan 8.150 nan 0.000 0.445 58 D N -1.753 118.649 120.400 0.004 0.000 2.340 58 D HA 0.238 4.890 4.640 0.020 0.000 0.220 58 D C 1.143 177.449 176.300 0.009 0.000 1.039 58 D CA 0.835 54.839 54.000 0.007 0.000 0.866 58 D CB -0.809 39.998 40.800 0.012 0.000 0.913 58 D HN 0.798 nan 8.370 nan 0.000 0.523 59 G N 1.979 110.784 108.800 0.009 0.000 2.187 59 G HA2 -0.403 3.569 3.960 0.020 0.000 0.261 59 G HA3 -0.403 3.569 3.960 0.020 0.000 0.261 59 G C 0.797 175.704 174.900 0.012 0.000 1.000 59 G CA 0.633 45.739 45.100 0.009 0.000 0.718 59 G HN 0.597 nan 8.290 nan 0.000 0.519 60 N N 0.191 118.901 118.700 0.018 0.000 2.398 60 N HA 0.334 5.086 4.740 0.020 0.000 0.188 60 N C 1.708 177.231 175.510 0.022 0.000 1.122 60 N CA 1.003 54.065 53.050 0.020 0.000 0.866 60 N CB -0.256 38.246 38.487 0.025 0.000 0.970 60 N HN 1.607 nan 8.380 nan 0.000 0.462 61 G N -0.858 107.955 108.800 0.021 0.000 2.175 61 G HA2 -0.263 3.709 3.960 0.020 0.000 0.244 61 G HA3 -0.263 3.709 3.960 0.020 0.000 0.244 61 G C 0.108 175.023 174.900 0.025 0.000 0.982 61 G CA 0.670 45.782 45.100 0.020 0.000 0.641 61 G HN 0.902 nan 8.290 nan 0.000 0.527 62 T N -1.661 112.914 114.554 0.035 0.000 2.887 62 T HA 0.748 5.110 4.350 0.020 0.000 0.292 62 T C -0.228 174.511 174.700 0.065 0.000 1.087 62 T CA -0.871 61.256 62.100 0.045 0.000 1.009 62 T CB 2.322 71.219 68.868 0.049 0.000 1.203 62 T HN 0.589 nan 8.240 nan 0.000 0.518 63 I N 2.892 123.513 120.570 0.085 0.000 2.304 63 I HA 0.344 4.526 4.170 0.020 0.000 0.291 63 I C -0.005 176.266 176.117 0.257 0.000 1.018 63 I CA -0.703 60.680 61.300 0.137 0.000 1.260 63 I CB 0.815 38.893 38.000 0.131 0.000 1.390 63 I HN 0.782 nan 8.210 nan 0.000 0.475 64 D N 5.064 125.594 120.400 0.217 0.000 2.478 64 D HA 0.084 4.736 4.640 0.020 0.000 0.263 64 D C 0.819 177.186 176.300 0.110 0.000 1.153 64 D CA -0.514 53.626 54.000 0.234 0.000 1.038 64 D CB 0.664 41.535 40.800 0.118 0.000 1.120 64 D HN 0.409 nan 8.370 nan 0.000 0.564 65 F N 0.491 120.190 119.950 -0.418 0.000 2.075 65 F HA -0.015 4.520 4.527 0.013 0.000 0.297 65 F C -0.893 174.786 175.800 -0.201 0.000 1.113 65 F CA 1.442 59.017 58.000 -0.709 0.000 1.218 65 F CB -1.046 37.440 39.000 -0.856 0.000 0.984 65 F HN 0.254 nan 8.300 nan 0.000 0.472 66 P HA -0.199 nan 4.420 nan 0.000 0.216 66 P C 1.042 178.241 177.300 -0.168 0.000 1.150 66 P CA 1.963 64.975 63.100 -0.146 0.000 0.837 66 P CB -0.197 31.495 31.700 -0.014 0.000 0.786 67 E N -1.071 119.082 120.200 -0.078 0.000 2.077 67 E HA -0.168 4.194 4.350 0.020 0.000 0.193 67 E C 1.895 178.450 176.600 -0.075 0.000 0.989 67 E CA 0.699 57.065 56.400 -0.056 0.000 0.800 67 E CB -0.711 28.994 29.700 0.009 0.000 0.746 67 E HN 0.167 nan 8.360 nan 0.000 0.452 68 F N 1.630 121.460 119.950 -0.200 0.000 2.202 68 F HA -0.178 4.362 4.527 0.022 0.000 0.301 68 F C 1.768 177.362 175.800 -0.343 0.000 1.082 68 F CA 1.145 59.018 58.000 -0.211 0.000 1.313 68 F CB -0.062 38.922 39.000 -0.026 0.000 1.024 68 F HN -0.068 nan 8.300 nan 0.000 0.495 69 L N -0.582 120.341 121.223 -0.500 0.000 2.127 69 L HA -0.277 4.075 4.340 0.020 0.000 0.211 69 L C 2.303 178.865 176.870 -0.513 0.000 1.089 69 L CA 1.732 56.183 54.840 -0.648 0.000 0.757 69 L CB -1.384 40.306 42.059 -0.616 0.000 0.899 69 L HN 0.133 nan 8.230 nan 0.000 0.434 70 T N -0.115 114.219 114.554 -0.368 0.000 2.699 70 T HA -0.254 4.108 4.350 0.020 0.000 0.268 70 T C 1.917 176.428 174.700 -0.315 0.000 1.036 70 T CA 1.659 63.593 62.100 -0.277 0.000 1.147 70 T CB -0.202 68.551 68.868 -0.191 0.000 0.862 70 T HN 0.282 nan 8.240 nan 0.000 0.446 71 M N 0.152 119.493 119.600 -0.433 0.000 2.117 71 M HA -0.031 4.462 4.480 0.020 0.000 0.262 71 M C 2.297 178.329 176.300 -0.447 0.000 1.065 71 M CA 1.279 56.308 55.300 -0.451 0.000 1.114 71 M CB -0.401 31.833 32.600 -0.609 0.000 1.361 71 M HN 0.157 nan 8.290 nan 0.000 0.408 72 M N -0.031 119.209 119.600 -0.599 0.000 2.279 72 M HA -0.088 4.405 4.480 0.020 0.000 0.264 72 M C 2.229 178.382 176.300 -0.244 0.000 1.062 72 M CA 1.398 56.455 55.300 -0.404 0.000 1.099 72 M CB -1.414 30.893 32.600 -0.489 0.000 1.394 72 M HN 0.336 nan 8.290 nan 0.000 0.426 73 A N -0.202 122.463 122.820 -0.258 0.000 2.178 73 A HA 0.043 4.375 4.320 0.020 0.000 0.211 73 A C 1.133 178.646 177.584 -0.118 0.000 1.157 73 A CA -0.054 51.884 52.037 -0.165 0.000 0.780 73 A CB -0.214 18.683 19.000 -0.173 0.000 0.828 73 A HN 0.375 nan 8.150 nan 0.000 0.476 74 R N 0.896 121.317 120.500 -0.132 0.000 2.623 74 R HA 0.251 4.603 4.340 0.020 0.000 0.271 74 R C -0.220 176.044 176.300 -0.060 0.000 1.043 74 R CA 0.573 56.618 56.100 -0.092 0.000 1.083 74 R CB 0.433 30.676 30.300 -0.095 0.000 0.974 74 R HN 0.353 nan 8.270 nan 0.000 0.436 75 K N 0.000 120.374 120.400 -0.043 0.000 0.000 75 K HA 0.000 4.332 4.320 0.020 0.000 0.000 75 K CA 0.000 56.271 56.287 -0.027 0.000 0.000 75 K CB 0.000 32.487 32.500 -0.022 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000