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 2xdj_1_F DATA FIRST_RESID 3 DATA SEQUENCE SVEDRVTQLE RISNAHSQLL TQLQQQLSDN QSDIDSLRGQ IQENQYQLNQ DATA SEQUENCE VVERQKQILL QI 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 3 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 4 V N 1.892 121.803 119.914 -0.004 0.000 2.343 4 V HA -0.010 4.109 4.120 -0.001 0.000 0.247 4 V C 1.815 177.906 176.094 -0.006 0.000 1.051 4 V CA 2.818 65.115 62.300 -0.005 0.000 1.036 4 V CB -1.117 30.704 31.823 -0.004 0.000 0.654 4 V HN 0.475 nan 8.190 nan 0.000 0.451 5 E N 0.768 120.965 120.200 -0.005 0.000 2.118 5 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 5 E C 1.955 178.551 176.600 -0.007 0.000 0.992 5 E CA 1.857 58.253 56.400 -0.006 0.000 0.804 5 E CB -0.403 29.294 29.700 -0.005 0.000 0.741 5 E HN 0.691 nan 8.360 nan 0.000 0.458 6 D N -0.340 120.056 120.400 -0.007 0.000 2.149 6 D HA -0.043 4.597 4.640 -0.001 0.000 0.201 6 D C 1.847 178.141 176.300 -0.011 0.000 0.972 6 D CA 0.776 54.771 54.000 -0.008 0.000 0.835 6 D CB -0.027 40.769 40.800 -0.007 0.000 0.966 6 D HN 0.056 nan 8.370 nan 0.000 0.476 7 R N 0.234 120.728 120.500 -0.010 0.000 2.115 7 R HA -0.068 4.272 4.340 -0.001 0.000 0.230 7 R C 2.407 178.698 176.300 -0.014 0.000 1.111 7 R CA 0.972 57.065 56.100 -0.011 0.000 0.976 7 R CB -0.216 30.079 30.300 -0.009 0.000 0.870 7 R HN 0.207 nan 8.270 nan 0.000 0.445 8 V N -2.023 117.883 119.914 -0.012 0.000 2.427 8 V HA -0.167 3.953 4.120 -0.001 0.000 0.248 8 V C 1.863 177.947 176.094 -0.018 0.000 1.051 8 V CA 2.064 64.355 62.300 -0.014 0.000 1.048 8 V CB -0.893 30.924 31.823 -0.010 0.000 0.666 8 V HN 0.131 nan 8.190 nan 0.000 0.456 9 T N 0.262 114.807 114.554 -0.016 0.000 2.746 9 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 9 T C 1.919 176.605 174.700 -0.023 0.000 1.039 9 T CA 2.372 64.461 62.100 -0.017 0.000 1.142 9 T CB -0.305 68.555 68.868 -0.013 0.000 0.866 9 T HN 0.638 nan 8.240 nan 0.000 0.444 10 Q N 0.715 120.500 119.800 -0.024 0.000 2.079 10 Q HA 0.059 4.399 4.340 -0.001 0.000 0.200 10 Q C 2.089 178.061 176.000 -0.046 0.000 0.974 10 Q CA 1.359 57.143 55.803 -0.031 0.000 0.840 10 Q CB -0.653 28.070 28.738 -0.025 0.000 0.898 10 Q HN 0.506 nan 8.270 nan 0.000 0.430 11 L N 0.192 121.390 121.223 -0.042 0.000 2.042 11 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 11 L C 2.327 179.157 176.870 -0.066 0.000 1.076 11 L CA 1.816 56.623 54.840 -0.056 0.000 0.749 11 L CB -0.392 41.645 42.059 -0.037 0.000 0.893 11 L HN 0.316 nan 8.230 nan 0.000 0.432 12 E N -0.224 119.948 120.200 -0.046 0.000 2.106 12 E HA -0.241 4.108 4.350 -0.001 0.000 0.192 12 E C 2.216 178.787 176.600 -0.050 0.000 0.984 12 E CA 1.266 57.642 56.400 -0.041 0.000 0.806 12 E CB -0.022 29.663 29.700 -0.026 0.000 0.750 12 E HN 0.519 nan 8.360 nan 0.000 0.458 13 R N 0.827 121.296 120.500 -0.051 0.000 2.073 13 R HA -0.056 4.283 4.340 -0.001 0.000 0.229 13 R C 2.127 178.374 176.300 -0.087 0.000 1.120 13 R CA 1.245 57.313 56.100 -0.053 0.000 0.967 13 R CB -0.588 29.689 30.300 -0.039 0.000 0.862 13 R HN 0.092 nan 8.270 nan 0.000 0.436 14 I N 1.250 121.741 120.570 -0.132 0.000 2.226 14 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 14 I C 2.644 178.548 176.117 -0.354 0.000 1.100 14 I CA 1.540 62.685 61.300 -0.259 0.000 1.374 14 I CB -0.373 37.452 38.000 -0.292 0.000 1.057 14 I HN 0.373 nan 8.210 nan 0.000 0.413 15 S N 1.229 116.797 115.700 -0.221 0.000 2.359 15 S HA -0.213 4.257 4.470 -0.001 0.000 0.224 15 S C 1.892 176.465 174.600 -0.045 0.000 1.035 15 S CA 1.901 60.023 58.200 -0.131 0.000 1.018 15 S CB -0.327 62.838 63.200 -0.060 0.000 0.876 15 S HN 0.406 nan 8.310 nan 0.000 0.448 16 N N 2.021 120.698 118.700 -0.039 0.000 2.061 16 N HA -0.077 4.662 4.740 -0.001 0.000 0.193 16 N C 1.917 177.435 175.510 0.013 0.000 1.030 16 N CA 1.526 54.571 53.050 -0.008 0.000 0.856 16 N CB -1.044 37.435 38.487 -0.013 0.000 1.023 16 N HN 0.545 nan 8.380 nan 0.000 0.424 17 A N 0.763 123.581 122.820 -0.004 0.000 1.902 17 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 17 A C 1.920 179.588 177.584 0.141 0.000 1.181 17 A CA 1.367 53.428 52.037 0.040 0.000 0.623 17 A CB -0.935 18.074 19.000 0.015 0.000 0.818 17 A HN 0.481 nan 8.150 nan 0.000 0.443 18 H N -0.978 118.093 119.070 0.000 0.000 2.389 18 H HA -0.066 4.490 4.556 0.000 0.000 0.299 18 H C 2.546 177.874 175.328 0.000 0.000 1.081 18 H CA 0.948 56.996 56.048 0.000 0.000 1.345 18 H CB 0.171 29.933 29.762 0.000 0.000 1.393 18 H HN 0.509 nan 8.280 nan 0.000 0.520 19 S N 0.414 116.193 115.700 0.131 0.000 2.368 19 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 19 S C 2.108 176.736 174.600 0.047 0.000 1.030 19 S CA 0.901 59.141 58.200 0.067 0.000 0.999 19 S CB -0.083 63.143 63.200 0.044 0.000 0.844 19 S HN 0.368 nan 8.310 nan 0.000 0.459 20 Q N 0.612 120.440 119.800 0.047 0.000 2.061 20 Q HA -0.047 4.293 4.340 -0.001 0.000 0.204 20 Q C 2.273 178.291 176.000 0.030 0.000 0.984 20 Q CA 1.078 56.901 55.803 0.033 0.000 0.846 20 Q CB -0.753 28.003 28.738 0.030 0.000 0.902 20 Q HN 0.435 nan 8.270 nan 0.000 0.421 21 L N 0.265 121.513 121.223 0.041 0.000 2.017 21 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 21 L C 2.194 179.066 176.870 0.005 0.000 1.073 21 L CA 1.438 56.291 54.840 0.022 0.000 0.745 21 L CB -0.721 41.352 42.059 0.023 0.000 0.894 21 L HN 0.177 nan 8.230 nan 0.000 0.432 22 L N -1.181 120.045 121.223 0.006 0.000 2.079 22 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 22 L C 2.321 179.192 176.870 0.001 0.000 1.081 22 L CA 1.769 56.606 54.840 -0.004 0.000 0.752 22 L CB -0.897 41.162 42.059 0.001 0.000 0.896 22 L HN 0.287 nan 8.230 nan 0.000 0.433 23 T N -1.518 113.041 114.554 0.008 0.000 2.746 23 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 23 T C 1.891 176.593 174.700 0.004 0.000 1.039 23 T CA 1.163 63.267 62.100 0.007 0.000 1.142 23 T CB -0.071 68.802 68.868 0.010 0.000 0.866 23 T HN 0.197 nan 8.240 nan 0.000 0.444 24 Q N 0.193 119.996 119.800 0.004 0.000 2.123 24 Q HA 0.128 4.468 4.340 -0.001 0.000 0.199 24 Q C 2.101 178.101 176.000 -0.001 0.000 0.966 24 Q CA 0.738 56.542 55.803 0.003 0.000 0.845 24 Q CB -0.480 28.261 28.738 0.005 0.000 0.907 24 Q HN 0.292 nan 8.270 nan 0.000 0.439 25 L N 0.377 121.598 121.223 -0.004 0.000 2.046 25 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 25 L C 2.300 179.166 176.870 -0.006 0.000 1.077 25 L CA 1.779 56.615 54.840 -0.008 0.000 0.747 25 L CB -0.919 41.131 42.059 -0.015 0.000 0.896 25 L HN 0.335 nan 8.230 nan 0.000 0.432 26 Q N -0.894 118.903 119.800 -0.005 0.000 2.084 26 Q HA -0.249 4.091 4.340 -0.001 0.000 0.202 26 Q C 2.192 178.191 176.000 -0.002 0.000 0.978 26 Q CA 1.597 57.398 55.803 -0.003 0.000 0.844 26 Q CB 0.027 28.764 28.738 -0.002 0.000 0.898 26 Q HN 0.566 nan 8.270 nan 0.000 0.426 27 Q N -0.231 119.568 119.800 -0.001 0.000 2.096 27 Q HA -0.215 4.124 4.340 -0.001 0.000 0.204 27 Q C 2.162 178.161 176.000 -0.001 0.000 0.982 27 Q CA 1.684 57.487 55.803 -0.000 0.000 0.850 27 Q CB 0.002 28.741 28.738 0.001 0.000 0.901 27 Q HN 0.489 nan 8.270 nan 0.000 0.422 28 Q N 0.119 119.918 119.800 -0.002 0.000 2.119 28 Q HA -0.096 4.243 4.340 -0.001 0.000 0.201 28 Q C 2.171 178.169 176.000 -0.002 0.000 0.972 28 Q CA 0.838 56.640 55.803 -0.002 0.000 0.847 28 Q CB 0.007 28.744 28.738 -0.002 0.000 0.903 28 Q HN 0.391 nan 8.270 nan 0.000 0.433 29 L N 0.004 121.225 121.223 -0.003 0.000 2.093 29 L HA -0.175 4.164 4.340 -0.001 0.000 0.208 29 L C 2.631 179.500 176.870 -0.002 0.000 1.085 29 L CA 0.823 55.661 54.840 -0.003 0.000 0.755 29 L CB -0.360 41.697 42.059 -0.004 0.000 0.904 29 L HN 0.178 nan 8.230 nan 0.000 0.435 30 S N -0.227 115.472 115.700 -0.002 0.000 2.348 30 S HA -0.219 4.251 4.470 -0.001 0.000 0.221 30 S C 1.651 176.251 174.600 -0.001 0.000 1.033 30 S CA 1.686 59.886 58.200 -0.001 0.000 1.010 30 S CB -0.210 62.990 63.200 -0.001 0.000 0.891 30 S HN 0.401 nan 8.310 nan 0.000 0.442 31 D N 1.526 121.926 120.400 -0.001 0.000 2.133 31 D HA -0.096 4.543 4.640 -0.001 0.000 0.195 31 D C 1.845 178.145 176.300 -0.000 0.000 0.997 31 D CA 1.067 55.067 54.000 -0.000 0.000 0.840 31 D CB -0.721 40.078 40.800 -0.000 0.000 0.947 31 D HN 0.382 nan 8.370 nan 0.000 0.452 32 N N 0.450 119.150 118.700 -0.001 0.000 2.223 32 N HA -0.151 4.588 4.740 -0.001 0.000 0.185 32 N C 1.710 177.220 175.510 -0.000 0.000 1.016 32 N CA 0.587 53.636 53.050 -0.001 0.000 0.863 32 N CB -0.312 38.174 38.487 -0.001 0.000 0.983 32 N HN 0.420 nan 8.380 nan 0.000 0.429 33 Q N 0.473 120.273 119.800 -0.000 0.000 2.119 33 Q HA -0.016 4.324 4.340 -0.001 0.000 0.201 33 Q C 1.590 177.591 176.000 0.001 0.000 0.972 33 Q CA 1.396 57.199 55.803 0.000 0.000 0.847 33 Q CB 0.081 28.819 28.738 -0.000 0.000 0.903 33 Q HN 0.209 nan 8.270 nan 0.000 0.433 34 S N 1.193 116.893 115.700 0.000 0.000 2.382 34 S HA -0.137 4.333 4.470 -0.001 0.000 0.228 34 S C 1.290 175.890 174.600 0.001 0.000 1.027 34 S CA 1.295 59.495 58.200 0.000 0.000 0.991 34 S CB -0.282 62.919 63.200 0.000 0.000 0.823 34 S HN 0.478 nan 8.310 nan 0.000 0.469 35 D N 1.545 121.946 120.400 0.001 0.000 2.117 35 D HA -0.001 4.639 4.640 -0.001 0.000 0.197 35 D C 1.834 178.135 176.300 0.002 0.000 0.987 35 D CA 0.747 54.748 54.000 0.001 0.000 0.829 35 D CB -0.385 40.415 40.800 0.001 0.000 0.961 35 D HN 0.343 nan 8.370 nan 0.000 0.460 36 I N 1.123 121.694 120.570 0.002 0.000 2.208 36 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 36 I C 1.844 177.963 176.117 0.003 0.000 1.097 36 I CA 1.113 62.415 61.300 0.002 0.000 1.363 36 I CB -0.088 37.914 38.000 0.002 0.000 1.051 36 I HN -0.119 nan 8.210 nan 0.000 0.413 37 D N 0.283 120.685 120.400 0.003 0.000 2.144 37 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 37 D C 2.402 178.704 176.300 0.004 0.000 0.978 37 D CA 1.089 55.091 54.000 0.004 0.000 0.833 37 D CB -0.036 40.766 40.800 0.003 0.000 0.961 37 D HN 0.184 nan 8.370 nan 0.000 0.470 38 S N 0.419 116.121 115.700 0.003 0.000 2.356 38 S HA -0.080 4.390 4.470 -0.001 0.000 0.223 38 S C 2.215 176.818 174.600 0.004 0.000 1.032 38 S CA 0.611 58.812 58.200 0.002 0.000 1.005 38 S CB -0.221 62.980 63.200 0.001 0.000 0.867 38 S HN 0.259 nan 8.310 nan 0.000 0.449 39 L N 0.992 122.218 121.223 0.005 0.000 2.083 39 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 39 L C 2.693 179.568 176.870 0.009 0.000 1.083 39 L CA 1.279 56.123 54.840 0.006 0.000 0.752 39 L CB -0.520 41.542 42.059 0.005 0.000 0.899 39 L HN 0.266 nan 8.230 nan 0.000 0.433 40 R N 0.564 121.069 120.500 0.009 0.000 2.096 40 R HA -0.170 4.169 4.340 -0.001 0.000 0.240 40 R C 2.301 178.610 176.300 0.015 0.000 1.139 40 R CA 1.773 57.880 56.100 0.012 0.000 0.952 40 R CB -0.611 29.695 30.300 0.010 0.000 0.854 40 R HN 0.364 nan 8.270 nan 0.000 0.436 41 G N 0.031 108.838 108.800 0.012 0.000 2.440 41 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.218 41 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.218 41 G C 1.247 176.156 174.900 0.015 0.000 1.154 41 G CA 0.841 45.949 45.100 0.013 0.000 0.767 41 G HN 0.453 nan 8.290 nan 0.000 0.552 42 Q N -0.263 119.544 119.800 0.012 0.000 2.079 42 Q HA 0.035 4.374 4.340 -0.001 0.000 0.200 42 Q C 2.626 178.638 176.000 0.021 0.000 0.974 42 Q CA 0.870 56.681 55.803 0.014 0.000 0.840 42 Q CB -0.190 28.553 28.738 0.009 0.000 0.898 42 Q HN 0.517 nan 8.270 nan 0.000 0.430 43 I N 0.855 121.437 120.570 0.021 0.000 2.163 43 I HA -0.351 3.819 4.170 -0.001 0.000 0.243 43 I C 2.359 178.499 176.117 0.038 0.000 1.085 43 I CA 1.466 62.780 61.300 0.025 0.000 1.347 43 I CB -0.205 37.806 38.000 0.019 0.000 1.044 43 I HN 0.279 nan 8.210 nan 0.000 0.408 44 Q N 0.051 119.878 119.800 0.045 0.000 2.079 44 Q HA -0.262 4.078 4.340 -0.001 0.000 0.200 44 Q C 2.179 178.247 176.000 0.112 0.000 0.974 44 Q CA 1.663 57.511 55.803 0.074 0.000 0.840 44 Q CB -0.160 28.620 28.738 0.070 0.000 0.898 44 Q HN 0.489 nan 8.270 nan 0.000 0.430 45 E N 0.574 120.820 120.200 0.075 0.000 2.051 45 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 45 E C 1.528 178.182 176.600 0.089 0.000 0.991 45 E CA 1.087 57.529 56.400 0.070 0.000 0.799 45 E CB 0.128 29.838 29.700 0.017 0.000 0.748 45 E HN 0.295 nan 8.360 nan 0.000 0.449 46 N N 0.670 119.407 118.700 0.062 0.000 2.104 46 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 46 N C 1.803 177.353 175.510 0.067 0.000 1.024 46 N CA 1.329 54.411 53.050 0.054 0.000 0.853 46 N CB -0.523 37.984 38.487 0.034 0.000 1.008 46 N HN 0.174 nan 8.380 nan 0.000 0.424 47 Q N -0.204 119.636 119.800 0.068 0.000 2.167 47 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 47 Q C 1.824 177.860 176.000 0.061 0.000 0.970 47 Q CA 1.220 57.051 55.803 0.046 0.000 0.855 47 Q CB -0.487 28.266 28.738 0.024 0.000 0.911 47 Q HN 0.528 nan 8.270 nan 0.000 0.438 48 Y N -0.035 120.264 120.300 -0.000 0.000 2.114 48 Y HA -0.309 4.241 4.550 -0.001 0.000 0.284 48 Y C 2.419 178.319 175.900 -0.000 0.000 1.143 48 Y CA 1.895 59.995 58.100 -0.000 0.000 1.135 48 Y CB -0.008 38.452 38.460 -0.000 0.000 0.980 48 Y HN 0.245 nan 8.280 nan 0.000 0.499 49 Q N 0.588 120.527 119.800 0.232 0.000 2.096 49 Q HA -0.228 4.111 4.340 -0.001 0.000 0.204 49 Q C 2.163 178.209 176.000 0.077 0.000 0.982 49 Q CA 1.950 57.833 55.803 0.133 0.000 0.850 49 Q CB -0.621 28.165 28.738 0.081 0.000 0.901 49 Q HN 0.662 nan 8.270 nan 0.000 0.422 50 L N -0.168 121.087 121.223 0.054 0.000 2.056 50 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 50 L C 1.587 178.461 176.870 0.006 0.000 1.078 50 L CA 1.313 56.167 54.840 0.024 0.000 0.749 50 L CB -0.379 41.690 42.059 0.015 0.000 0.901 50 L HN 0.322 nan 8.230 nan 0.000 0.433 51 N N 0.157 118.848 118.700 -0.015 0.000 2.104 51 N HA -0.244 4.495 4.740 -0.001 0.000 0.190 51 N C 1.772 177.264 175.510 -0.030 0.000 1.024 51 N CA 1.399 54.417 53.050 -0.052 0.000 0.853 51 N CB -0.257 38.145 38.487 -0.142 0.000 1.008 51 N HN 0.475 nan 8.380 nan 0.000 0.424 52 Q N 0.077 119.881 119.800 0.005 0.000 2.084 52 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 52 Q C 2.104 178.115 176.000 0.019 0.000 0.978 52 Q CA 1.093 56.912 55.803 0.027 0.000 0.844 52 Q CB -0.041 28.744 28.738 0.077 0.000 0.898 52 Q HN 0.141 nan 8.270 nan 0.000 0.426 53 V N 0.162 120.088 119.914 0.021 0.000 2.343 53 V HA -0.232 3.888 4.120 -0.001 0.000 0.247 53 V C 2.206 178.303 176.094 0.005 0.000 1.051 53 V CA 1.374 63.683 62.300 0.014 0.000 1.036 53 V CB -0.457 31.375 31.823 0.015 0.000 0.654 53 V HN 0.200 nan 8.190 nan 0.000 0.451 54 V N -0.032 119.881 119.914 -0.001 0.000 2.287 54 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 54 V C 2.415 178.505 176.094 -0.008 0.000 1.053 54 V CA 2.251 64.547 62.300 -0.007 0.000 1.027 54 V CB -0.687 31.128 31.823 -0.013 0.000 0.646 54 V HN 0.616 nan 8.190 nan 0.000 0.447 55 E N -0.202 119.991 120.200 -0.011 0.000 2.058 55 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 55 E C 2.439 179.037 176.600 -0.003 0.000 0.997 55 E CA 1.612 58.005 56.400 -0.010 0.000 0.801 55 E CB -0.245 29.448 29.700 -0.013 0.000 0.746 55 E HN 0.456 nan 8.360 nan 0.000 0.450 56 R N 0.870 121.371 120.500 0.002 0.000 2.092 56 R HA -0.166 4.173 4.340 -0.001 0.000 0.231 56 R C 2.345 178.647 176.300 0.002 0.000 1.119 56 R CA 1.494 57.596 56.100 0.004 0.000 0.970 56 R CB -0.005 30.300 30.300 0.009 0.000 0.864 56 R HN 0.148 nan 8.270 nan 0.000 0.440 57 Q N 0.570 120.371 119.800 0.001 0.000 2.119 57 Q HA -0.157 4.182 4.340 -0.001 0.000 0.201 57 Q C 1.597 177.597 176.000 -0.001 0.000 0.972 57 Q CA 1.643 57.447 55.803 0.001 0.000 0.847 57 Q CB 0.182 28.921 28.738 0.000 0.000 0.903 57 Q HN 0.276 nan 8.270 nan 0.000 0.433 58 K N -0.041 120.357 120.400 -0.003 0.000 2.103 58 K HA -0.201 4.119 4.320 -0.001 0.000 0.207 58 K C 2.214 178.813 176.600 -0.002 0.000 1.048 58 K CA 1.698 57.983 56.287 -0.003 0.000 0.930 58 K CB -0.035 32.461 32.500 -0.006 0.000 0.716 58 K HN 0.349 nan 8.250 nan 0.000 0.444 59 Q N 0.442 120.241 119.800 -0.001 0.000 2.079 59 Q HA -0.113 4.227 4.340 -0.001 0.000 0.200 59 Q C 2.202 178.202 176.000 0.000 0.000 0.974 59 Q CA 1.236 57.039 55.803 -0.000 0.000 0.840 59 Q CB -0.113 28.625 28.738 0.001 0.000 0.898 59 Q HN 0.356 nan 8.270 nan 0.000 0.430 60 I N 0.633 121.204 120.570 0.001 0.000 2.315 60 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 60 I C 2.098 178.215 176.117 0.001 0.000 1.117 60 I CA 0.868 62.169 61.300 0.001 0.000 1.404 60 I CB -0.147 37.854 38.000 0.002 0.000 1.071 60 I HN 0.175 nan 8.210 nan 0.000 0.419 61 L N 0.071 121.294 121.223 -0.000 0.000 2.042 61 L HA -0.236 4.104 4.340 -0.001 0.000 0.210 61 L C 2.439 179.309 176.870 -0.001 0.000 1.076 61 L CA 1.432 56.271 54.840 -0.000 0.000 0.749 61 L CB -0.535 41.523 42.059 -0.001 0.000 0.893 61 L HN 0.246 nan 8.230 nan 0.000 0.432 62 L N -1.070 120.153 121.223 -0.001 0.000 2.141 62 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 62 L C 2.574 179.444 176.870 -0.000 0.000 1.094 62 L CA 1.032 55.871 54.840 -0.001 0.000 0.763 62 L CB -0.443 41.615 42.059 -0.001 0.000 0.908 62 L HN 0.310 nan 8.230 nan 0.000 0.437 63 Q N 0.016 119.816 119.800 0.000 0.000 2.172 63 Q HA -0.017 4.322 4.340 -0.001 0.000 0.200 63 Q C 0.908 176.909 176.000 0.001 0.000 0.964 63 Q CA 0.625 56.429 55.803 0.001 0.000 0.855 63 Q CB 0.004 28.743 28.738 0.001 0.000 0.918 63 Q HN 0.441 nan 8.270 nan 0.000 0.444 64 I N 0.000 120.570 120.570 0.000 0.000 0.000 64 I HA 0.000 4.169 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