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 1xnr_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.297 176.300 -0.004 0.000 0.893 8 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 9 N N 0.816 119.513 118.700 -0.006 0.000 2.556 9 N HA -0.157 4.583 4.740 0.000 0.000 0.276 9 N C -1.587 173.921 175.510 -0.003 0.000 1.259 9 N CA 0.112 53.158 53.050 -0.006 0.000 0.654 9 N CB -0.318 38.166 38.487 -0.006 0.000 0.889 9 N HN 0.399 nan 8.380 nan 0.000 0.547 10 L N 2.399 123.620 121.223 -0.002 0.000 2.334 10 L HA 0.426 4.766 4.340 0.000 0.000 0.286 10 L C 1.158 178.031 176.870 0.004 0.000 1.108 10 L CA 0.307 55.148 54.840 0.002 0.000 0.875 10 L CB 0.140 42.201 42.059 0.003 0.000 1.246 10 L HN 0.429 nan 8.230 nan 0.000 0.439 11 S N 3.370 119.073 115.700 0.005 0.000 2.444 11 S HA -0.200 4.270 4.470 0.000 0.000 0.244 11 S C 1.406 176.013 174.600 0.012 0.000 1.025 11 S CA 1.379 59.584 58.200 0.007 0.000 0.995 11 S CB -0.374 62.830 63.200 0.006 0.000 0.781 11 S HN 0.854 nan 8.310 nan 0.000 0.496 12 A N 1.141 123.969 122.820 0.013 0.000 2.958 12 A HA 0.323 4.643 4.320 0.000 0.000 0.247 12 A C 0.725 178.326 177.584 0.028 0.000 1.679 12 A CA -0.123 51.925 52.037 0.019 0.000 1.345 12 A CB -0.733 18.276 19.000 0.016 0.000 1.013 12 A HN 0.394 nan 8.150 nan 0.000 0.641 13 L N -3.003 118.239 121.223 0.032 0.000 3.122 13 L HA 0.400 4.740 4.340 0.000 0.000 0.274 13 L C 1.158 178.070 176.870 0.069 0.000 1.222 13 L CA 0.227 55.097 54.840 0.049 0.000 1.028 13 L CB -0.933 41.136 42.059 0.016 0.000 1.386 13 L HN 0.318 nan 8.230 nan 0.000 0.578 14 K N 0.515 120.945 120.400 0.050 0.000 2.062 14 K HA -0.026 4.294 4.320 0.000 0.000 0.205 14 K C 1.937 178.571 176.600 0.056 0.000 1.051 14 K CA 0.584 56.899 56.287 0.046 0.000 0.941 14 K CB 0.139 32.656 32.500 0.028 0.000 0.719 14 K HN 0.149 nan 8.250 nan 0.000 0.440 15 R N 0.509 121.041 120.500 0.052 0.000 2.119 15 R HA -0.199 4.141 4.340 0.000 0.000 0.246 15 R C 2.306 178.633 176.300 0.046 0.000 1.146 15 R CA 1.509 57.633 56.100 0.040 0.000 0.962 15 R CB -1.081 29.241 30.300 0.038 0.000 0.863 15 R HN 0.527 nan 8.270 nan 0.000 0.442 16 H N 0.946 120.018 119.070 0.002 0.000 2.276 16 H HA -0.023 4.533 4.556 0.000 0.000 0.301 16 H C 2.055 177.384 175.328 0.002 0.000 1.073 16 H CA 1.747 57.796 56.048 0.002 0.000 1.311 16 H CB 0.146 29.909 29.762 0.002 0.000 1.379 16 H HN 0.087 nan 8.280 nan 0.000 0.494 17 R N 0.291 120.896 120.500 0.175 0.000 2.136 17 R HA -0.236 4.104 4.340 0.000 0.000 0.242 17 R C 2.728 179.043 176.300 0.025 0.000 1.131 17 R CA 2.318 58.478 56.100 0.102 0.000 0.937 17 R CB -0.318 30.024 30.300 0.070 0.000 0.863 17 R HN 0.511 nan 8.270 nan 0.000 0.435 18 Q N -0.101 119.706 119.800 0.013 0.000 2.002 18 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 18 Q C 2.371 178.347 176.000 -0.040 0.000 0.988 18 Q CA 2.336 58.134 55.803 -0.008 0.000 0.843 18 Q CB -0.175 28.562 28.738 -0.002 0.000 0.908 18 Q HN 0.446 nan 8.270 nan 0.000 0.420 19 S N 0.855 116.510 115.700 -0.076 0.000 2.368 19 S HA -0.241 4.229 4.470 0.000 0.000 0.226 19 S C 1.956 176.482 174.600 -0.124 0.000 1.044 19 S CA 1.482 59.613 58.200 -0.116 0.000 1.062 19 S CB -0.920 62.167 63.200 -0.188 0.000 0.931 19 S HN 0.367 nan 8.310 nan 0.000 0.440 20 L N 1.366 122.490 121.223 -0.166 0.000 2.081 20 L HA -0.173 4.167 4.340 0.000 0.000 0.212 20 L C 2.986 179.826 176.870 -0.050 0.000 1.080 20 L CA 1.987 56.763 54.840 -0.106 0.000 0.754 20 L CB -0.530 41.492 42.059 -0.062 0.000 0.893 20 L HN 0.445 nan 8.230 nan 0.000 0.433 21 K N 0.269 120.648 120.400 -0.036 0.000 2.001 21 K HA -0.170 4.150 4.320 0.000 0.000 0.208 21 K C 2.283 178.868 176.600 -0.025 0.000 1.048 21 K CA 1.281 57.556 56.287 -0.021 0.000 0.932 21 K CB 0.021 32.514 32.500 -0.012 0.000 0.715 21 K HN 0.142 nan 8.250 nan 0.000 0.437 22 R N 0.298 120.780 120.500 -0.030 0.000 2.105 22 R HA -0.150 4.190 4.340 0.000 0.000 0.239 22 R C 2.478 178.759 176.300 -0.031 0.000 1.135 22 R CA 1.681 57.764 56.100 -0.028 0.000 0.967 22 R CB -0.307 29.977 30.300 -0.028 0.000 0.861 22 R HN 0.232 nan 8.270 nan 0.000 0.442 23 R N 0.954 121.430 120.500 -0.039 0.000 2.082 23 R HA -0.181 4.159 4.340 0.000 0.000 0.234 23 R C 2.079 178.363 176.300 -0.027 0.000 1.136 23 R CA 1.730 57.808 56.100 -0.037 0.000 0.935 23 R CB -0.541 29.730 30.300 -0.047 0.000 0.842 23 R HN 0.179 nan 8.270 nan 0.000 0.430 24 L N 1.338 122.547 121.223 -0.024 0.000 2.263 24 L HA -0.153 4.187 4.340 0.000 0.000 0.216 24 L C 2.332 179.192 176.870 -0.017 0.000 1.111 24 L CA 1.838 56.668 54.840 -0.017 0.000 0.773 24 L CB -0.444 41.608 42.059 -0.013 0.000 0.906 24 L HN 0.241 nan 8.230 nan 0.000 0.439 25 R N -1.366 119.122 120.500 -0.019 0.000 2.112 25 R HA -0.003 4.337 4.340 0.000 0.000 0.216 25 R C 2.001 178.287 176.300 -0.023 0.000 1.080 25 R CA 0.807 56.895 56.100 -0.020 0.000 0.996 25 R CB -0.019 30.269 30.300 -0.020 0.000 0.902 25 R HN 0.416 nan 8.270 nan 0.000 0.449 26 N N 1.125 119.810 118.700 -0.026 0.000 2.092 26 N HA -0.189 4.551 4.740 0.000 0.000 0.189 26 N C 1.397 176.892 175.510 -0.023 0.000 1.040 26 N CA 1.228 54.261 53.050 -0.028 0.000 0.845 26 N CB -0.314 38.155 38.487 -0.029 0.000 1.017 26 N HN 0.190 nan 8.380 nan 0.000 0.426 27 K N 1.225 121.613 120.400 -0.020 0.000 2.071 27 K HA -0.253 4.067 4.320 0.000 0.000 0.217 27 K C 1.956 178.547 176.600 -0.015 0.000 1.054 27 K CA 1.960 58.237 56.287 -0.016 0.000 0.937 27 K CB -0.199 32.292 32.500 -0.014 0.000 0.719 27 K HN 0.139 nan 8.250 nan 0.000 0.454 28 A N 1.251 124.062 122.820 -0.015 0.000 1.841 28 A HA -0.230 4.090 4.320 0.000 0.000 0.216 28 A C 1.991 179.565 177.584 -0.016 0.000 1.199 28 A CA 2.164 54.192 52.037 -0.014 0.000 0.621 28 A CB -0.627 18.364 19.000 -0.014 0.000 0.835 28 A HN 0.414 nan 8.150 nan 0.000 0.445 29 K N -0.464 119.924 120.400 -0.020 0.000 2.059 29 K HA -0.217 4.103 4.320 0.000 0.000 0.212 29 K C 2.142 178.730 176.600 -0.021 0.000 1.050 29 K CA 1.666 57.939 56.287 -0.023 0.000 0.927 29 K CB -0.232 32.250 32.500 -0.031 0.000 0.714 29 K HN 0.274 nan 8.250 nan 0.000 0.447 30 K N 0.880 121.268 120.400 -0.020 0.000 1.978 30 K HA -0.102 4.218 4.320 0.000 0.000 0.214 30 K C 2.322 178.914 176.600 -0.013 0.000 1.049 30 K CA 1.490 57.767 56.287 -0.017 0.000 0.939 30 K CB -0.855 31.636 32.500 -0.015 0.000 0.721 30 K HN 0.040 nan 8.250 nan 0.000 0.441 31 S N 1.487 117.180 115.700 -0.012 0.000 2.393 31 S HA -0.296 4.174 4.470 0.000 0.000 0.235 31 S C 2.149 176.744 174.600 -0.009 0.000 1.061 31 S CA 1.968 60.162 58.200 -0.009 0.000 1.129 31 S CB -0.664 62.531 63.200 -0.009 0.000 1.011 31 S HN 0.531 nan 8.310 nan 0.000 0.436 32 A N 1.330 124.144 122.820 -0.010 0.000 1.873 32 A HA -0.156 4.164 4.320 0.000 0.000 0.218 32 A C 2.128 179.707 177.584 -0.009 0.000 1.193 32 A CA 1.781 53.812 52.037 -0.010 0.000 0.629 32 A CB -0.931 18.062 19.000 -0.011 0.000 0.826 32 A HN 0.481 nan 8.150 nan 0.000 0.447 33 I N -0.545 120.018 120.570 -0.011 0.000 2.068 33 I HA -0.379 3.791 4.170 0.000 0.000 0.238 33 I C 2.586 178.698 176.117 -0.008 0.000 1.046 33 I CA 2.212 63.505 61.300 -0.011 0.000 1.306 33 I CB -0.395 37.597 38.000 -0.013 0.000 1.023 33 I HN 0.366 nan 8.210 nan 0.000 0.399 34 K N 0.214 120.609 120.400 -0.008 0.000 1.988 34 K HA -0.226 4.094 4.320 0.000 0.000 0.221 34 K C 1.956 178.553 176.600 -0.005 0.000 1.053 34 K CA 2.657 58.941 56.287 -0.006 0.000 0.959 34 K CB -0.810 31.686 32.500 -0.006 0.000 0.728 34 K HN 0.373 nan 8.250 nan 0.000 0.447 35 T N 2.271 116.822 114.554 -0.005 0.000 2.620 35 T HA -0.233 4.117 4.350 0.000 0.000 0.267 35 T C 1.929 176.626 174.700 -0.004 0.000 1.044 35 T CA 1.806 63.903 62.100 -0.005 0.000 1.161 35 T CB -0.573 68.293 68.868 -0.005 0.000 0.862 35 T HN 0.125 nan 8.240 nan 0.000 0.438 36 L N 0.614 121.834 121.223 -0.005 0.000 2.046 36 L HA -0.127 4.213 4.340 0.000 0.000 0.208 36 L C 3.000 179.868 176.870 -0.004 0.000 1.077 36 L CA 1.158 55.995 54.840 -0.004 0.000 0.747 36 L CB -0.769 41.287 42.059 -0.005 0.000 0.896 36 L HN 0.267 nan 8.230 nan 0.000 0.432 37 S N 0.077 115.775 115.700 -0.004 0.000 2.363 37 S HA -0.228 4.242 4.470 0.000 0.000 0.218 37 S C 1.908 176.506 174.600 -0.003 0.000 1.035 37 S CA 1.507 59.705 58.200 -0.004 0.000 1.043 37 S CB -0.223 62.975 63.200 -0.004 0.000 0.986 37 S HN 0.332 nan 8.310 nan 0.000 0.423 38 K N 1.098 121.496 120.400 -0.003 0.000 2.059 38 K HA -0.220 4.100 4.320 0.000 0.000 0.212 38 K C 2.273 178.872 176.600 -0.002 0.000 1.050 38 K CA 1.540 57.826 56.287 -0.002 0.000 0.927 38 K CB -0.253 32.246 32.500 -0.003 0.000 0.714 38 K HN 0.251 nan 8.250 nan 0.000 0.447 39 K N 0.625 121.023 120.400 -0.003 0.000 2.044 39 K HA -0.220 4.100 4.320 0.000 0.000 0.210 39 K C 2.160 178.759 176.600 -0.002 0.000 1.049 39 K CA 1.601 57.886 56.287 -0.002 0.000 0.927 39 K CB -0.154 32.344 32.500 -0.003 0.000 0.713 39 K HN 0.199 nan 8.250 nan 0.000 0.443 40 A N 0.747 123.565 122.820 -0.002 0.000 1.855 40 A HA -0.112 4.208 4.320 0.000 0.000 0.215 40 A C 2.334 179.917 177.584 -0.002 0.000 1.191 40 A CA 1.626 53.662 52.037 -0.002 0.000 0.613 40 A CB -0.727 18.272 19.000 -0.002 0.000 0.829 40 A HN 0.216 nan 8.150 nan 0.000 0.442 41 I N -0.000 120.569 120.570 -0.002 0.000 2.248 41 I HA -0.253 3.917 4.170 0.000 0.000 0.248 41 I C 2.854 178.970 176.117 -0.001 0.000 1.107 41 I CA 1.930 63.229 61.300 -0.001 0.000 1.373 41 I CB -1.407 36.592 38.000 -0.001 0.000 1.055 41 I HN 0.562 nan 8.210 nan 0.000 0.418 42 Q N 0.305 120.105 119.800 -0.001 0.000 1.990 42 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 42 Q C 2.360 178.360 176.000 -0.001 0.000 0.980 42 Q CA 1.899 57.701 55.803 -0.001 0.000 0.832 42 Q CB -0.554 28.183 28.738 -0.001 0.000 0.897 42 Q HN 0.630 nan 8.270 nan 0.000 0.427 43 L N 0.189 121.412 121.223 -0.001 0.000 2.013 43 L HA -0.237 4.103 4.340 0.000 0.000 0.212 43 L C 2.509 179.378 176.870 -0.001 0.000 1.073 43 L CA 1.379 56.218 54.840 -0.001 0.000 0.753 43 L CB -0.865 41.194 42.059 -0.001 0.000 0.890 43 L HN 0.177 nan 8.230 nan 0.000 0.432 44 A N -0.897 121.923 122.820 -0.001 0.000 1.986 44 A HA -0.274 4.046 4.320 0.000 0.000 0.220 44 A C 2.107 179.691 177.584 -0.001 0.000 1.171 44 A CA 1.547 53.583 52.037 -0.001 0.000 0.640 44 A CB -0.568 18.431 19.000 -0.001 0.000 0.811 44 A HN 0.496 nan 8.150 nan 0.000 0.451 45 Q N -0.261 119.538 119.800 -0.001 0.000 2.259 45 Q HA 0.044 4.384 4.340 0.000 0.000 0.228 45 Q C -0.284 175.716 176.000 -0.001 0.000 0.909 45 Q CA 0.421 56.224 55.803 -0.001 0.000 0.948 45 Q CB -0.153 28.584 28.738 -0.001 0.000 1.041 45 Q HN 0.790 nan 8.270 nan 0.000 0.445 46 E N -2.085 118.115 120.200 -0.001 0.000 2.767 46 E HA 0.132 4.482 4.350 0.000 0.000 0.192 46 E C 0.373 176.973 176.600 -0.001 0.000 0.938 46 E CA 0.267 56.666 56.400 -0.001 0.000 1.312 46 E CB 1.074 30.774 29.700 -0.001 0.000 1.072 46 E HN 0.442 nan 8.360 nan 0.000 0.511 47 G N 2.439 111.238 108.800 -0.001 0.000 2.155 47 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 47 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 47 G C 0.564 175.463 174.900 -0.001 0.000 0.983 47 G CA 0.286 45.386 45.100 -0.000 0.000 0.676 47 G HN 0.030 nan 8.290 nan 0.000 0.528 48 K N 0.658 121.058 120.400 -0.001 0.000 3.225 48 K HA 0.505 4.825 4.320 0.000 0.000 0.282 48 K C 2.113 178.712 176.600 -0.001 0.000 1.060 48 K CA 0.656 56.943 56.287 -0.001 0.000 1.186 48 K CB -0.513 31.986 32.500 -0.001 0.000 1.214 48 K HN 0.663 nan 8.250 nan 0.000 0.428 49 A N 1.539 124.359 122.820 -0.001 0.000 1.900 49 A HA -0.359 3.961 4.320 0.000 0.000 0.225 49 A C 2.186 179.769 177.584 -0.001 0.000 1.414 49 A CA 2.398 54.435 52.037 -0.001 0.000 0.702 49 A CB -0.552 18.448 19.000 -0.000 0.000 0.845 49 A HN 0.626 nan 8.150 nan 0.000 0.478 50 E N -0.720 119.480 120.200 -0.001 0.000 1.997 50 E HA -0.251 4.099 4.350 0.000 0.000 0.201 50 E C 1.985 178.585 176.600 -0.001 0.000 1.011 50 E CA 1.452 57.852 56.400 -0.001 0.000 0.847 50 E CB -0.290 29.409 29.700 -0.001 0.000 0.787 50 E HN 0.714 nan 8.360 nan 0.000 0.472 51 E N 0.360 120.559 120.200 -0.001 0.000 2.095 51 E HA -0.346 4.004 4.350 0.000 0.000 0.212 51 E C 2.067 178.666 176.600 -0.001 0.000 1.044 51 E CA 1.385 57.785 56.400 -0.001 0.000 0.857 51 E CB -0.409 29.290 29.700 -0.001 0.000 0.764 51 E HN 0.426 nan 8.360 nan 0.000 0.462 52 A N 1.347 124.166 122.820 -0.001 0.000 1.859 52 A HA -0.244 4.076 4.320 0.000 0.000 0.218 52 A C 2.324 179.907 177.584 -0.001 0.000 1.209 52 A CA 1.869 53.906 52.037 -0.001 0.000 0.639 52 A CB -1.073 17.927 19.000 -0.001 0.000 0.835 52 A HN 0.185 nan 8.150 nan 0.000 0.450 53 L N -0.767 120.456 121.223 -0.001 0.000 1.990 53 L HA -0.298 4.042 4.340 0.000 0.000 0.213 53 L C 2.659 179.528 176.870 -0.001 0.000 1.072 53 L CA 2.189 57.028 54.840 -0.001 0.000 0.755 53 L CB -0.580 41.478 42.059 -0.001 0.000 0.889 53 L HN 0.405 nan 8.230 nan 0.000 0.432 54 K N -0.005 120.394 120.400 -0.001 0.000 2.077 54 K HA -0.242 4.078 4.320 0.000 0.000 0.213 54 K C 2.029 178.628 176.600 -0.002 0.000 1.051 54 K CA 1.785 58.072 56.287 -0.001 0.000 0.929 54 K CB -0.325 32.175 32.500 -0.001 0.000 0.715 54 K HN 0.316 nan 8.250 nan 0.000 0.451 55 I N 0.575 121.144 120.570 -0.002 0.000 2.406 55 I HA -0.224 3.946 4.170 0.000 0.000 0.249 55 I C 2.583 178.698 176.117 -0.002 0.000 1.122 55 I CA 0.509 61.807 61.300 -0.002 0.000 1.431 55 I CB -0.138 37.861 38.000 -0.002 0.000 1.087 55 I HN 0.314 nan 8.210 nan 0.000 0.424 56 M N 0.985 120.584 119.600 -0.002 0.000 2.073 56 M HA -0.298 4.182 4.480 0.000 0.000 0.258 56 M C 2.483 178.781 176.300 -0.002 0.000 1.070 56 M CA 1.956 57.255 55.300 -0.002 0.000 1.103 56 M CB -0.526 32.073 32.600 -0.002 0.000 1.321 56 M HN 0.115 nan 8.290 nan 0.000 0.405 57 R N 0.247 120.746 120.500 -0.002 0.000 2.117 57 R HA -0.187 4.153 4.340 0.000 0.000 0.243 57 R C 2.110 178.408 176.300 -0.002 0.000 1.143 57 R CA 1.896 57.995 56.100 -0.002 0.000 0.968 57 R CB -0.050 30.249 30.300 -0.001 0.000 0.863 57 R HN 0.438 nan 8.270 nan 0.000 0.444 58 K N -0.269 120.129 120.400 -0.003 0.000 1.973 58 K HA -0.096 4.224 4.320 0.000 0.000 0.210 58 K C 2.163 178.760 176.600 -0.005 0.000 1.045 58 K CA 1.342 57.627 56.287 -0.004 0.000 0.937 58 K CB -0.313 32.185 32.500 -0.004 0.000 0.721 58 K HN 0.207 nan 8.250 nan 0.000 0.438 59 A N 1.850 124.667 122.820 -0.005 0.000 1.915 59 A HA -0.334 3.986 4.320 0.000 0.000 0.220 59 A C 2.099 179.679 177.584 -0.005 0.000 1.198 59 A CA 2.299 54.333 52.037 -0.005 0.000 0.647 59 A CB -0.822 18.175 19.000 -0.005 0.000 0.825 59 A HN 0.544 nan 8.150 nan 0.000 0.456 60 E N -0.428 119.770 120.200 -0.004 0.000 2.086 60 E HA -0.268 4.082 4.350 0.000 0.000 0.200 60 E C 2.200 178.798 176.600 -0.004 0.000 1.012 60 E CA 1.832 58.230 56.400 -0.003 0.000 0.812 60 E CB -0.280 29.419 29.700 -0.002 0.000 0.743 60 E HN 0.607 nan 8.360 nan 0.000 0.453 61 S N -0.076 115.622 115.700 -0.005 0.000 2.343 61 S HA -0.150 4.320 4.470 0.000 0.000 0.219 61 S C 2.090 176.684 174.600 -0.009 0.000 1.033 61 S CA 1.397 59.594 58.200 -0.006 0.000 1.014 61 S CB -0.457 62.740 63.200 -0.005 0.000 0.915 61 S HN 0.395 nan 8.310 nan 0.000 0.435 62 L N 0.968 122.185 121.223 -0.010 0.000 2.089 62 L HA -0.182 4.158 4.340 0.000 0.000 0.213 62 L C 2.466 179.325 176.870 -0.018 0.000 1.079 62 L CA 1.594 56.425 54.840 -0.014 0.000 0.758 62 L CB -0.829 41.222 42.059 -0.013 0.000 0.891 62 L HN 0.427 nan 8.230 nan 0.000 0.433 63 I N -0.130 120.431 120.570 -0.015 0.000 2.110 63 I HA -0.298 3.872 4.170 0.000 0.000 0.236 63 I C 2.157 178.263 176.117 -0.018 0.000 1.068 63 I CA 1.499 62.789 61.300 -0.016 0.000 1.333 63 I CB -0.430 37.564 38.000 -0.010 0.000 1.054 63 I HN 0.191 nan 8.210 nan 0.000 0.402 64 D N 0.906 121.300 120.400 -0.010 0.000 2.172 64 D HA -0.192 4.448 4.640 0.000 0.000 0.196 64 D C 2.176 178.467 176.300 -0.014 0.000 0.999 64 D CA 1.317 55.313 54.000 -0.007 0.000 0.856 64 D CB -0.013 40.786 40.800 -0.001 0.000 0.934 64 D HN 0.250 nan 8.370 nan 0.000 0.453 65 K N -0.055 120.333 120.400 -0.020 0.000 1.980 65 K HA 0.019 4.339 4.320 0.000 0.000 0.208 65 K C 2.192 178.762 176.600 -0.051 0.000 1.043 65 K CA 0.945 57.216 56.287 -0.027 0.000 0.938 65 K CB -0.245 32.241 32.500 -0.023 0.000 0.724 65 K HN 0.031 nan 8.250 nan 0.000 0.438 66 A N 1.617 124.406 122.820 -0.053 0.000 1.985 66 A HA -0.266 4.054 4.320 0.000 0.000 0.223 66 A C 2.238 179.743 177.584 -0.133 0.000 1.189 66 A CA 2.283 54.273 52.037 -0.077 0.000 0.658 66 A CB -0.823 18.143 19.000 -0.057 0.000 0.820 66 A HN 0.430 nan 8.150 nan 0.000 0.464 67 A N -1.555 121.199 122.820 -0.110 0.000 2.206 67 A HA 0.084 4.404 4.320 0.000 0.000 0.211 67 A C 1.878 179.331 177.584 -0.217 0.000 1.158 67 A CA 1.777 53.725 52.037 -0.148 0.000 0.761 67 A CB -0.273 18.712 19.000 -0.026 0.000 0.801 67 A HN 0.394 nan 8.150 nan 0.000 0.473 68 K N 0.113 120.424 120.400 -0.147 0.000 2.217 68 K HA 0.052 4.372 4.320 0.000 0.000 0.202 68 K C 1.134 177.647 176.600 -0.147 0.000 1.051 68 K CA 1.071 57.322 56.287 -0.060 0.000 0.952 68 K CB -0.349 32.138 32.500 -0.022 0.000 0.736 68 K HN 0.422 nan 8.250 nan 0.000 0.453 69 G N -1.333 107.257 108.800 -0.349 0.000 2.795 69 G HA2 0.217 4.177 3.960 0.000 0.000 0.267 69 G HA3 0.217 4.177 3.960 0.000 0.000 0.267 69 G C -0.512 173.944 174.900 -0.740 0.000 1.362 69 G CA -0.120 44.786 45.100 -0.323 0.000 1.048 69 G HN 0.149 nan 8.290 nan 0.000 0.547 70 S N -1.120 114.441 115.700 -0.233 0.000 2.767 70 S HA 0.175 4.645 4.470 0.000 0.000 0.253 70 S C 0.914 175.461 174.600 -0.089 0.000 1.082 70 S CA 0.298 58.459 58.200 -0.065 0.000 1.148 70 S CB 0.068 63.321 63.200 0.088 0.000 0.808 70 S HN 0.348 nan 8.310 nan 0.000 0.466 71 T N 1.167 115.617 114.554 -0.174 0.000 3.040 71 T HA 0.380 4.730 4.350 0.000 0.000 0.252 71 T C 1.111 175.767 174.700 -0.074 0.000 1.064 71 T CA 0.297 62.339 62.100 -0.097 0.000 1.110 71 T CB -0.032 68.779 68.868 -0.094 0.000 0.921 71 T HN 0.437 nan 8.240 nan 0.000 0.480 72 L N -2.218 118.943 121.223 -0.104 0.000 2.406 72 L HA 0.253 4.593 4.340 0.000 0.000 0.228 72 L C 0.875 177.772 176.870 0.045 0.000 1.081 72 L CA -0.172 54.650 54.840 -0.031 0.000 1.089 72 L CB -0.066 41.972 42.059 -0.035 0.000 2.191 72 L HN 0.144 nan 8.230 nan 0.000 0.520 73 H N 1.657 120.724 119.070 -0.004 0.000 1.452 73 H HA -0.241 4.315 4.556 -0.000 0.000 0.090 73 H C 0.604 175.930 175.328 -0.003 0.000 2.759 73 H CA 1.484 57.529 56.048 -0.003 0.000 1.901 73 H CB -0.728 29.032 29.762 -0.004 0.000 2.257 73 H HN 0.044 nan 8.280 nan 0.000 0.961 74 K N -0.542 119.962 120.400 0.173 0.000 2.396 74 K HA -0.245 4.075 4.320 0.000 0.000 0.113 74 K C 1.045 177.678 176.600 0.055 0.000 1.338 74 K CA 1.930 58.259 56.287 0.070 0.000 0.695 74 K CB -1.109 31.423 32.500 0.052 0.000 0.482 74 K HN 0.773 nan 8.250 nan 0.000 1.033 75 N N 0.644 119.365 118.700 0.035 0.000 2.235 75 N HA 0.191 4.931 4.740 0.000 0.000 0.209 75 N C 1.098 176.621 175.510 0.021 0.000 1.122 75 N CA 0.692 53.756 53.050 0.024 0.000 0.845 75 N CB 0.419 38.915 38.487 0.016 0.000 1.004 75 N HN 0.491 nan 8.380 nan 0.000 0.499 76 A N 1.061 123.896 122.820 0.026 0.000 1.930 76 A HA 0.139 4.459 4.320 0.000 0.000 0.217 76 A C 2.354 179.945 177.584 0.011 0.000 1.175 76 A CA 1.451 53.499 52.037 0.017 0.000 0.627 76 A CB -0.425 18.586 19.000 0.018 0.000 0.815 76 A HN 0.314 nan 8.150 nan 0.000 0.443 77 A N 0.207 123.036 122.820 0.015 0.000 1.835 77 A HA 0.150 4.471 4.320 0.000 0.000 0.215 77 A C 2.568 180.157 177.584 0.008 0.000 1.199 77 A CA 2.318 54.360 52.037 0.008 0.000 0.615 77 A CB -1.369 17.639 19.000 0.012 0.000 0.838 77 A HN 1.146 nan 8.150 nan 0.000 0.444 78 A N -0.343 122.484 122.820 0.012 0.000 1.884 78 A HA -0.299 4.021 4.320 0.000 0.000 0.219 78 A C 2.263 179.851 177.584 0.006 0.000 1.197 78 A CA 2.401 54.443 52.037 0.009 0.000 0.637 78 A CB -0.680 18.326 19.000 0.011 0.000 0.827 78 A HN 0.589 nan 8.150 nan 0.000 0.450 79 R N -0.559 119.945 120.500 0.007 0.000 2.094 79 R HA -0.202 4.138 4.340 0.000 0.000 0.239 79 R C 2.539 178.841 176.300 0.003 0.000 1.137 79 R CA 1.986 58.089 56.100 0.005 0.000 0.943 79 R CB -0.290 30.014 30.300 0.006 0.000 0.850 79 R HN 0.598 nan 8.270 nan 0.000 0.433 80 R N 0.496 120.998 120.500 0.002 0.000 2.083 80 R HA -0.162 4.178 4.340 0.000 0.000 0.237 80 R C 2.357 178.658 176.300 0.000 0.000 1.137 80 R CA 1.908 58.008 56.100 0.000 0.000 0.951 80 R CB -0.378 29.921 30.300 -0.002 0.000 0.851 80 R HN 0.306 nan 8.270 nan 0.000 0.434 81 K N 0.501 120.902 120.400 0.001 0.000 2.009 81 K HA -0.144 4.176 4.320 0.000 0.000 0.210 81 K C 2.414 179.015 176.600 0.001 0.000 1.049 81 K CA 1.693 57.980 56.287 0.001 0.000 0.929 81 K CB -0.327 32.174 32.500 0.002 0.000 0.714 81 K HN 0.031 nan 8.250 nan 0.000 0.440 82 S N 0.875 116.576 115.700 0.002 0.000 2.378 82 S HA -0.200 4.270 4.470 0.000 0.000 0.221 82 S C 1.932 176.533 174.600 0.001 0.000 1.037 82 S CA 1.510 59.711 58.200 0.002 0.000 1.069 82 S CB -0.171 63.030 63.200 0.002 0.000 1.006 82 S HN 0.222 nan 8.310 nan 0.000 0.423 83 R N 0.418 120.919 120.500 0.001 0.000 2.154 83 R HA -0.106 4.234 4.340 0.000 0.000 0.248 83 R C 2.370 178.670 176.300 0.000 0.000 1.155 83 R CA 1.582 57.683 56.100 0.001 0.000 0.979 83 R CB -0.543 29.757 30.300 0.000 0.000 0.869 83 R HN 0.426 nan 8.270 nan 0.000 0.452 84 L N 0.284 121.507 121.223 -0.000 0.000 2.007 84 L HA -0.118 4.222 4.340 0.000 0.000 0.205 84 L C 2.258 179.128 176.870 -0.000 0.000 1.073 84 L CA 1.533 56.372 54.840 -0.001 0.000 0.744 84 L CB -0.185 41.874 42.059 -0.001 0.000 0.898 84 L HN 0.289 nan 8.230 nan 0.000 0.435 85 M N -0.925 118.675 119.600 -0.000 0.000 2.346 85 M HA -0.231 4.249 4.480 0.000 0.000 0.263 85 M C 2.146 178.446 176.300 0.000 0.000 1.064 85 M CA 1.394 56.694 55.300 0.000 0.000 1.083 85 M CB -0.191 32.409 32.600 0.000 0.000 1.399 85 M HN 0.221 nan 8.290 nan 0.000 0.435 86 R N 0.350 120.850 120.500 0.000 0.000 2.056 86 R HA -0.015 4.325 4.340 0.000 0.000 0.220 86 R C 2.008 178.308 176.300 0.000 0.000 1.187 86 R CA 1.243 57.344 56.100 0.000 0.000 0.932 86 R CB -0.237 30.063 30.300 0.000 0.000 0.821 86 R HN 0.140 nan 8.270 nan 0.000 0.449 87 K N 0.146 120.546 120.400 -0.000 0.000 2.207 87 K HA -0.223 4.097 4.320 0.000 0.000 0.208 87 K C 1.913 178.513 176.600 -0.000 0.000 1.046 87 K CA 1.670 57.957 56.287 -0.000 0.000 0.929 87 K CB -0.262 32.237 32.500 -0.000 0.000 0.720 87 K HN 0.057 nan 8.250 nan 0.000 0.463 88 V N 0.601 120.515 119.914 -0.000 0.000 2.331 88 V HA -0.153 3.967 4.120 0.000 0.000 0.242 88 V C 2.347 178.440 176.094 -0.000 0.000 1.034 88 V CA 1.379 63.679 62.300 -0.001 0.000 1.027 88 V CB -0.396 31.426 31.823 -0.001 0.000 0.667 88 V HN 0.293 nan 8.190 nan 0.000 0.457 89 R N 0.085 120.585 120.500 -0.000 0.000 2.127 89 R HA -0.201 4.139 4.340 0.000 0.000 0.238 89 R C 2.104 178.404 176.300 -0.000 0.000 1.134 89 R CA 1.664 57.764 56.100 -0.000 0.000 0.975 89 R CB -0.139 30.160 30.300 0.000 0.000 0.865 89 R HN 0.575 nan 8.270 nan 0.000 0.447 90 Q N -0.197 119.603 119.800 -0.000 0.000 2.482 90 Q HA 0.009 4.349 4.340 0.000 0.000 0.209 90 Q C 1.492 177.492 176.000 -0.000 0.000 0.961 90 Q CA 0.477 56.280 55.803 -0.000 0.000 0.945 90 Q CB 0.356 29.094 28.738 -0.000 0.000 1.012 90 Q HN 0.413 nan 8.270 nan 0.000 0.515 91 L N -1.271 119.952 121.223 -0.000 0.000 2.500 91 L HA 0.078 4.418 4.340 0.000 0.000 0.219 91 L C 1.602 178.472 176.870 -0.000 0.000 1.057 91 L CA 0.241 55.081 54.840 -0.000 0.000 0.854 91 L CB 0.129 42.188 42.059 -0.000 0.000 1.078 91 L HN 0.203 nan 8.230 nan 0.000 0.480 92 L N -0.268 120.954 121.223 -0.000 0.000 2.418 92 L HA -0.007 4.333 4.340 0.000 0.000 0.218 92 L C 1.339 178.209 176.870 -0.000 0.000 1.125 92 L CA 0.683 55.523 54.840 -0.000 0.000 0.835 92 L CB -0.026 42.033 42.059 -0.000 0.000 0.953 92 L HN 0.217 nan 8.230 nan 0.000 0.454 93 E N 0.595 120.795 120.200 -0.000 0.000 2.311 93 E HA 0.216 4.566 4.350 0.000 0.000 0.198 93 E C 0.345 176.945 176.600 -0.000 0.000 1.115 93 E CA -0.138 56.262 56.400 -0.000 0.000 1.140 93 E CB 0.419 30.119 29.700 -0.000 0.000 1.204 93 E HN 0.295 nan 8.360 nan 0.000 0.446 94 A N 0.826 123.646 122.820 -0.000 0.000 3.234 94 A HA 0.571 4.891 4.320 0.000 0.000 0.247 94 A C -0.209 177.375 177.584 -0.000 0.000 0.938 94 A CA 0.166 52.203 52.037 -0.000 0.000 1.039 94 A CB 0.292 19.292 19.000 -0.000 0.000 1.197 94 A HN 0.141 nan 8.150 nan 0.000 0.498 95 A N -1.343 121.476 122.820 -0.000 0.000 2.406 95 A HA 0.450 4.770 4.320 0.000 0.000 0.668 95 A C 0.942 178.526 177.584 -0.000 0.000 0.230 95 A CA 0.772 52.809 52.037 -0.000 0.000 0.150 95 A CB -1.218 17.782 19.000 -0.000 0.000 3.867 95 A HN 2.427 nan 8.150 nan 0.000 0.535 96 G N 0.450 109.250 108.800 -0.000 0.000 4.302 96 G HA2 0.723 4.683 3.960 0.000 0.000 0.137 96 G HA3 0.723 4.683 3.960 0.000 0.000 0.137 96 G C 0.567 175.467 174.900 -0.000 0.000 1.147 96 G CA 1.888 46.988 45.100 -0.000 0.000 1.041 96 G HN 3.023 nan 8.290 nan 0.000 0.344 97 A N 0.103 122.923 122.820 -0.000 0.000 2.050 97 A HA 0.210 4.530 4.320 0.000 0.000 0.273 97 A C -2.233 175.351 177.584 -0.000 0.000 1.260 97 A CA 0.333 52.370 52.037 -0.000 0.000 0.657 97 A CB -1.824 17.176 19.000 -0.000 0.000 1.412 97 A HN 0.568 nan 8.150 nan 0.000 0.281 98 P HA 0.030 nan 4.420 nan 0.000 0.169 98 P C 1.378 178.678 177.300 -0.000 0.000 0.959 98 P CA 0.515 63.615 63.100 -0.000 0.000 1.293 98 P CB -0.073 31.627 31.700 -0.000 0.000 1.566 99 L N 1.912 123.135 121.223 -0.000 0.000 1.944 99 L HA -0.211 4.129 4.340 0.000 0.000 0.218 99 L C 2.139 179.009 176.870 -0.000 0.000 1.075 99 L CA 1.732 56.572 54.840 -0.000 0.000 0.767 99 L CB -0.551 41.508 42.059 -0.000 0.000 0.890 99 L HN 0.276 nan 8.230 nan 0.000 0.434 100 I N 0.102 120.672 120.570 -0.000 0.000 3.428 100 I HA -0.014 4.156 4.170 0.000 0.000 0.286 100 I C 1.309 177.426 176.117 -0.000 0.000 1.287 100 I CA 0.454 61.754 61.300 -0.000 0.000 1.396 100 I CB -0.423 37.577 38.000 -0.001 0.000 1.062 100 I HN 0.462 nan 8.210 nan 0.000 0.471 101 G N 1.502 110.302 108.800 -0.000 0.000 2.471 101 G HA2 -0.338 3.622 3.960 0.000 0.000 0.301 101 G HA3 -0.338 3.622 3.960 0.000 0.000 0.301 101 G C 0.969 175.869 174.900 -0.000 0.000 0.902 101 G CA 0.488 45.588 45.100 -0.000 0.000 1.002 101 G HN 0.601 nan 8.290 nan 0.000 0.509 102 G N 0.766 109.566 108.800 -0.000 0.000 2.941 102 G HA2 0.035 3.995 3.960 0.000 0.000 0.206 102 G HA3 0.035 3.995 3.960 0.000 0.000 0.206 102 G C 1.810 176.710 174.900 -0.000 0.000 1.403 102 G CA 1.189 46.289 45.100 -0.000 0.000 0.805 102 G HN 1.304 nan 8.290 nan 0.000 0.689 103 G N -0.384 108.416 108.800 -0.000 0.000 2.534 103 G HA2 0.210 4.170 3.960 0.000 0.000 0.217 103 G HA3 0.210 4.170 3.960 0.000 0.000 0.217 103 G C 0.720 175.620 174.900 0.000 0.000 1.128 103 G CA -0.155 44.945 45.100 -0.000 0.000 0.784 103 G HN 0.347 nan 8.290 nan 0.000 0.542 104 L N 1.842 123.065 121.223 0.000 0.000 2.305 104 L HA 0.309 4.649 4.340 0.000 0.000 0.281 104 L C 0.405 177.275 176.870 0.000 0.000 1.085 104 L CA -0.476 54.364 54.840 0.000 0.000 0.813 104 L CB 1.735 43.794 42.059 0.000 0.000 1.157 104 L HN 0.122 nan 8.230 nan 0.000 0.436 105 S N 2.351 118.052 115.700 0.000 0.000 2.921 105 S HA 0.569 5.039 4.470 0.000 0.000 0.244 105 S C 0.144 174.744 174.600 0.000 0.000 1.291 105 S CA -0.813 57.388 58.200 0.000 0.000 1.010 105 S CB 0.873 64.073 63.200 0.001 0.000 1.255 105 S HN 0.661 nan 8.310 nan 0.000 0.492 106 A N 0.000 122.820 122.820 0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486