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 2wz7_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 58.197 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 1.534 121.446 119.914 -0.004 0.000 2.626 4 V HA 0.089 4.209 4.120 0.000 0.000 0.252 4 V C 1.768 177.859 176.094 -0.006 0.000 1.067 4 V CA 2.570 64.867 62.300 -0.005 0.000 1.081 4 V CB -0.849 30.972 31.823 -0.004 0.000 0.686 4 V HN 0.431 nan 8.190 nan 0.000 0.468 5 E N 1.016 121.212 120.200 -0.005 0.000 2.058 5 E HA -0.191 4.160 4.350 0.000 0.000 0.194 5 E C 1.956 178.551 176.600 -0.008 0.000 0.997 5 E CA 1.962 58.359 56.400 -0.006 0.000 0.801 5 E CB -0.393 29.303 29.700 -0.005 0.000 0.746 5 E HN 0.670 nan 8.360 nan 0.000 0.450 6 D N -0.131 120.264 120.400 -0.007 0.000 2.144 6 D HA -0.093 4.548 4.640 0.000 0.000 0.199 6 D C 1.882 178.176 176.300 -0.011 0.000 0.984 6 D CA 0.870 54.865 54.000 -0.009 0.000 0.834 6 D CB -0.104 40.692 40.800 -0.007 0.000 0.955 6 D HN 0.060 nan 8.370 nan 0.000 0.465 7 R N 0.229 120.723 120.500 -0.010 0.000 2.092 7 R HA -0.075 4.265 4.340 0.000 0.000 0.231 7 R C 2.409 178.701 176.300 -0.015 0.000 1.119 7 R CA 1.056 57.149 56.100 -0.012 0.000 0.970 7 R CB -0.254 30.041 30.300 -0.009 0.000 0.864 7 R HN 0.237 nan 8.270 nan 0.000 0.440 8 V N -1.722 118.185 119.914 -0.013 0.000 2.548 8 V HA -0.135 3.986 4.120 0.000 0.000 0.249 8 V C 1.769 177.852 176.094 -0.018 0.000 1.055 8 V CA 1.991 64.283 62.300 -0.015 0.000 1.065 8 V CB -0.619 31.198 31.823 -0.011 0.000 0.681 8 V HN 0.143 nan 8.190 nan 0.000 0.462 9 T N -0.134 114.411 114.554 -0.016 0.000 2.684 9 T HA -0.192 4.158 4.350 0.000 0.000 0.267 9 T C 2.046 176.732 174.700 -0.024 0.000 1.036 9 T CA 2.078 64.167 62.100 -0.018 0.000 1.148 9 T CB -0.363 68.496 68.868 -0.014 0.000 0.863 9 T HN 0.467 nan 8.240 nan 0.000 0.436 10 Q N 0.605 120.390 119.800 -0.025 0.000 2.050 10 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 10 Q C 2.470 178.442 176.000 -0.047 0.000 0.980 10 Q CA 1.270 57.054 55.803 -0.032 0.000 0.840 10 Q CB -0.686 28.037 28.738 -0.026 0.000 0.898 10 Q HN 0.504 nan 8.270 nan 0.000 0.424 11 L N 0.427 121.624 121.223 -0.043 0.000 2.127 11 L HA -0.202 4.138 4.340 0.000 0.000 0.211 11 L C 2.244 179.076 176.870 -0.064 0.000 1.089 11 L CA 1.115 55.921 54.840 -0.056 0.000 0.757 11 L CB -0.220 41.818 42.059 -0.037 0.000 0.899 11 L HN 0.251 nan 8.230 nan 0.000 0.434 12 E N -0.129 120.043 120.200 -0.047 0.000 2.072 12 E HA -0.206 4.144 4.350 0.000 0.000 0.190 12 E C 2.246 178.817 176.600 -0.049 0.000 0.982 12 E CA 0.988 57.364 56.400 -0.041 0.000 0.803 12 E CB 0.077 29.761 29.700 -0.026 0.000 0.755 12 E HN 0.503 nan 8.360 nan 0.000 0.453 13 R N 0.837 121.307 120.500 -0.050 0.000 2.092 13 R HA -0.060 4.280 4.340 0.000 0.000 0.231 13 R C 2.126 178.376 176.300 -0.082 0.000 1.119 13 R CA 1.265 57.336 56.100 -0.050 0.000 0.970 13 R CB -0.543 29.735 30.300 -0.037 0.000 0.864 13 R HN 0.110 nan 8.270 nan 0.000 0.440 14 I N 1.438 121.932 120.570 -0.126 0.000 2.252 14 I HA -0.224 3.946 4.170 0.000 0.000 0.245 14 I C 2.607 178.515 176.117 -0.349 0.000 1.102 14 I CA 1.638 62.788 61.300 -0.250 0.000 1.385 14 I CB -0.489 37.348 38.000 -0.273 0.000 1.064 14 I HN 0.421 nan 8.210 nan 0.000 0.414 15 S N 1.561 117.136 115.700 -0.208 0.000 2.383 15 S HA -0.163 4.307 4.470 0.000 0.000 0.227 15 S C 1.764 176.343 174.600 -0.034 0.000 1.026 15 S CA 1.540 59.665 58.200 -0.124 0.000 0.981 15 S CB -0.274 62.893 63.200 -0.055 0.000 0.818 15 S HN 0.396 nan 8.310 nan 0.000 0.472 16 N N 2.266 120.945 118.700 -0.035 0.000 2.166 16 N HA 0.058 4.798 4.740 0.000 0.000 0.186 16 N C 1.963 177.484 175.510 0.019 0.000 1.019 16 N CA 1.393 54.442 53.050 -0.003 0.000 0.856 16 N CB -1.069 37.412 38.487 -0.010 0.000 0.993 16 N HN 0.570 nan 8.380 nan 0.000 0.426 17 A N 1.073 123.896 122.820 0.005 0.000 1.858 17 A HA -0.171 4.149 4.320 0.000 0.000 0.216 17 A C 1.874 179.543 177.584 0.142 0.000 1.190 17 A CA 1.399 53.465 52.037 0.049 0.000 0.617 17 A CB -1.116 17.901 19.000 0.028 0.000 0.827 17 A HN 0.456 nan 8.150 nan 0.000 0.443 18 H N -0.645 118.425 119.070 0.000 0.000 2.390 18 H HA -0.106 4.450 4.556 0.000 0.000 0.298 18 H C 2.566 177.895 175.328 0.000 0.000 1.106 18 H CA 1.029 57.077 56.048 0.000 0.000 1.297 18 H CB 0.106 29.868 29.762 0.000 0.000 1.375 18 H HN 0.506 nan 8.280 nan 0.000 0.509 19 S N 0.367 116.145 115.700 0.130 0.000 2.356 19 S HA -0.153 4.318 4.470 0.000 0.000 0.223 19 S C 2.106 176.733 174.600 0.046 0.000 1.032 19 S CA 0.970 59.210 58.200 0.066 0.000 1.005 19 S CB -0.049 63.177 63.200 0.044 0.000 0.867 19 S HN 0.394 nan 8.310 nan 0.000 0.449 20 Q N 0.412 120.240 119.800 0.046 0.000 2.172 20 Q HA 0.085 4.425 4.340 0.000 0.000 0.200 20 Q C 2.224 178.241 176.000 0.028 0.000 0.964 20 Q CA 0.645 56.467 55.803 0.031 0.000 0.855 20 Q CB -0.627 28.127 28.738 0.027 0.000 0.918 20 Q HN 0.414 nan 8.270 nan 0.000 0.444 21 L N 0.348 121.594 121.223 0.039 0.000 2.027 21 L HA -0.113 4.228 4.340 0.000 0.000 0.206 21 L C 2.092 178.962 176.870 0.001 0.000 1.074 21 L CA 1.429 56.280 54.840 0.019 0.000 0.745 21 L CB -0.721 41.350 42.059 0.019 0.000 0.898 21 L HN 0.150 nan 8.230 nan 0.000 0.433 22 L N -1.139 120.084 121.223 0.001 0.000 2.079 22 L HA -0.255 4.086 4.340 0.000 0.000 0.210 22 L C 2.350 179.219 176.870 -0.001 0.000 1.081 22 L CA 1.850 56.686 54.840 -0.008 0.000 0.752 22 L CB -0.851 41.207 42.059 -0.002 0.000 0.896 22 L HN 0.298 nan 8.230 nan 0.000 0.433 23 T N -1.506 113.052 114.554 0.006 0.000 2.777 23 T HA -0.217 4.133 4.350 0.000 0.000 0.266 23 T C 1.879 176.580 174.700 0.003 0.000 1.040 23 T CA 1.165 63.269 62.100 0.005 0.000 1.141 23 T CB -0.030 68.844 68.868 0.009 0.000 0.868 23 T HN 0.225 nan 8.240 nan 0.000 0.444 24 Q N 0.189 119.991 119.800 0.003 0.000 2.123 24 Q HA 0.112 4.452 4.340 0.000 0.000 0.199 24 Q C 2.016 178.015 176.000 -0.002 0.000 0.966 24 Q CA 0.789 56.593 55.803 0.001 0.000 0.845 24 Q CB -0.319 28.421 28.738 0.003 0.000 0.907 24 Q HN 0.287 nan 8.270 nan 0.000 0.439 25 L N 0.305 121.525 121.223 -0.006 0.000 2.141 25 L HA -0.127 4.214 4.340 0.000 0.000 0.209 25 L C 2.229 179.094 176.870 -0.007 0.000 1.094 25 L CA 1.620 56.455 54.840 -0.009 0.000 0.763 25 L CB -0.834 41.215 42.059 -0.016 0.000 0.908 25 L HN 0.333 nan 8.230 nan 0.000 0.437 26 Q N -0.682 119.115 119.800 -0.006 0.000 2.079 26 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 26 Q C 2.071 178.069 176.000 -0.003 0.000 0.974 26 Q CA 1.526 57.326 55.803 -0.004 0.000 0.840 26 Q CB 0.052 28.788 28.738 -0.003 0.000 0.898 26 Q HN 0.561 nan 8.270 nan 0.000 0.430 27 Q N -0.212 119.587 119.800 -0.002 0.000 2.167 27 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 27 Q C 2.068 178.067 176.000 -0.002 0.000 0.970 27 Q CA 1.382 57.184 55.803 -0.001 0.000 0.855 27 Q CB 0.084 28.822 28.738 -0.000 0.000 0.911 27 Q HN 0.465 nan 8.270 nan 0.000 0.438 28 Q N 0.270 120.069 119.800 -0.002 0.000 2.123 28 Q HA -0.092 4.249 4.340 0.000 0.000 0.199 28 Q C 2.053 178.051 176.000 -0.003 0.000 0.966 28 Q CA 0.890 56.691 55.803 -0.003 0.000 0.845 28 Q CB 0.050 28.786 28.738 -0.003 0.000 0.907 28 Q HN 0.352 nan 8.270 nan 0.000 0.439 29 L N 0.006 121.226 121.223 -0.004 0.000 2.017 29 L HA -0.226 4.114 4.340 0.000 0.000 0.208 29 L C 2.655 179.524 176.870 -0.003 0.000 1.073 29 L CA 1.395 56.233 54.840 -0.004 0.000 0.745 29 L CB -0.572 41.484 42.059 -0.005 0.000 0.894 29 L HN 0.242 nan 8.230 nan 0.000 0.432 30 S N -0.282 115.417 115.700 -0.002 0.000 2.356 30 S HA -0.225 4.245 4.470 0.000 0.000 0.223 30 S C 1.713 176.313 174.600 -0.001 0.000 1.032 30 S CA 1.720 59.919 58.200 -0.001 0.000 1.005 30 S CB -0.323 62.876 63.200 -0.001 0.000 0.867 30 S HN 0.382 nan 8.310 nan 0.000 0.449 31 D N 1.763 122.162 120.400 -0.001 0.000 2.123 31 D HA -0.073 4.568 4.640 0.000 0.000 0.196 31 D C 1.867 178.166 176.300 -0.001 0.000 0.992 31 D CA 1.114 55.113 54.000 -0.001 0.000 0.833 31 D CB -0.700 40.099 40.800 -0.001 0.000 0.954 31 D HN 0.455 nan 8.370 nan 0.000 0.455 32 N N 0.577 119.276 118.700 -0.001 0.000 2.188 32 N HA -0.139 4.601 4.740 0.000 0.000 0.184 32 N C 1.699 177.209 175.510 -0.001 0.000 1.018 32 N CA 0.463 53.512 53.050 -0.001 0.000 0.858 32 N CB -0.342 38.144 38.487 -0.002 0.000 0.989 32 N HN 0.391 nan 8.380 nan 0.000 0.426 33 Q N 0.733 120.532 119.800 -0.001 0.000 2.061 33 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 33 Q C 1.609 177.609 176.000 0.000 0.000 0.984 33 Q CA 1.670 57.473 55.803 -0.000 0.000 0.846 33 Q CB 0.061 28.799 28.738 -0.001 0.000 0.902 33 Q HN 0.287 nan 8.270 nan 0.000 0.421 34 S N 1.309 117.009 115.700 -0.000 0.000 2.382 34 S HA -0.155 4.315 4.470 0.000 0.000 0.228 34 S C 1.329 175.929 174.600 0.000 0.000 1.027 34 S CA 1.406 59.606 58.200 -0.000 0.000 0.991 34 S CB -0.339 62.861 63.200 -0.001 0.000 0.823 34 S HN 0.470 nan 8.310 nan 0.000 0.469 35 D N 1.549 121.949 120.400 0.000 0.000 2.117 35 D HA -0.016 4.624 4.640 0.000 0.000 0.197 35 D C 1.854 178.155 176.300 0.001 0.000 0.987 35 D CA 0.771 54.771 54.000 0.000 0.000 0.829 35 D CB -0.430 40.370 40.800 0.000 0.000 0.961 35 D HN 0.352 nan 8.370 nan 0.000 0.460 36 I N 1.159 121.729 120.570 0.001 0.000 2.163 36 I HA -0.254 3.916 4.170 0.000 0.000 0.243 36 I C 1.983 178.102 176.117 0.003 0.000 1.085 36 I CA 1.139 62.440 61.300 0.002 0.000 1.347 36 I CB -0.090 37.911 38.000 0.002 0.000 1.044 36 I HN -0.134 nan 8.210 nan 0.000 0.408 37 D N 0.391 120.793 120.400 0.002 0.000 2.097 37 D HA -0.146 4.494 4.640 0.000 0.000 0.195 37 D C 2.415 178.717 176.300 0.003 0.000 0.989 37 D CA 1.368 55.370 54.000 0.003 0.000 0.827 37 D CB -0.184 40.617 40.800 0.002 0.000 0.966 37 D HN 0.152 nan 8.370 nan 0.000 0.456 38 S N 0.292 115.993 115.700 0.002 0.000 2.359 38 S HA -0.150 4.321 4.470 0.000 0.000 0.223 38 S C 2.222 176.824 174.600 0.003 0.000 1.039 38 S CA 0.797 58.998 58.200 0.001 0.000 1.042 38 S CB -0.392 62.809 63.200 0.001 0.000 0.915 38 S HN 0.249 nan 8.310 nan 0.000 0.439 39 L N 0.934 122.159 121.223 0.004 0.000 2.042 39 L HA -0.155 4.185 4.340 0.000 0.000 0.210 39 L C 2.704 179.578 176.870 0.008 0.000 1.076 39 L CA 1.496 56.340 54.840 0.005 0.000 0.749 39 L CB -0.549 41.513 42.059 0.004 0.000 0.893 39 L HN 0.272 nan 8.230 nan 0.000 0.432 40 R N 0.395 120.900 120.500 0.008 0.000 2.094 40 R HA -0.187 4.153 4.340 0.000 0.000 0.239 40 R C 2.269 178.577 176.300 0.014 0.000 1.137 40 R CA 1.881 57.988 56.100 0.011 0.000 0.943 40 R CB -0.626 29.679 30.300 0.009 0.000 0.850 40 R HN 0.408 nan 8.270 nan 0.000 0.433 41 G N 0.017 108.824 108.800 0.011 0.000 2.422 41 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 41 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 41 G C 1.230 176.138 174.900 0.013 0.000 1.146 41 G CA 0.700 45.807 45.100 0.011 0.000 0.769 41 G HN 0.485 nan 8.290 nan 0.000 0.547 42 Q N -0.097 119.709 119.800 0.011 0.000 2.079 42 Q HA 0.037 4.378 4.340 0.000 0.000 0.200 42 Q C 2.517 178.529 176.000 0.020 0.000 0.974 42 Q CA 0.847 56.657 55.803 0.012 0.000 0.840 42 Q CB -0.230 28.513 28.738 0.008 0.000 0.898 42 Q HN 0.485 nan 8.270 nan 0.000 0.430 43 I N 1.110 121.692 120.570 0.020 0.000 2.151 43 I HA -0.352 3.819 4.170 0.000 0.000 0.243 43 I C 2.406 178.544 176.117 0.036 0.000 1.080 43 I CA 1.573 62.886 61.300 0.023 0.000 1.339 43 I CB -0.187 37.824 38.000 0.018 0.000 1.039 43 I HN 0.274 nan 8.210 nan 0.000 0.409 44 Q N -0.104 119.721 119.800 0.043 0.000 2.119 44 Q HA -0.254 4.086 4.340 0.000 0.000 0.201 44 Q C 2.145 178.210 176.000 0.107 0.000 0.972 44 Q CA 1.576 57.421 55.803 0.071 0.000 0.847 44 Q CB -0.146 28.634 28.738 0.069 0.000 0.903 44 Q HN 0.507 nan 8.270 nan 0.000 0.433 45 E N 0.639 120.882 120.200 0.072 0.000 2.072 45 E HA -0.203 4.148 4.350 0.000 0.000 0.191 45 E C 1.499 178.150 176.600 0.085 0.000 0.985 45 E CA 0.933 57.375 56.400 0.070 0.000 0.801 45 E CB 0.145 29.856 29.700 0.018 0.000 0.750 45 E HN 0.269 nan 8.360 nan 0.000 0.452 46 N N 0.799 119.533 118.700 0.057 0.000 2.036 46 N HA -0.235 4.506 4.740 0.000 0.000 0.195 46 N C 1.812 177.359 175.510 0.062 0.000 1.037 46 N CA 1.577 54.657 53.050 0.049 0.000 0.855 46 N CB -0.594 37.911 38.487 0.031 0.000 1.033 46 N HN 0.185 nan 8.380 nan 0.000 0.423 47 Q N -0.226 119.612 119.800 0.063 0.000 2.084 47 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 47 Q C 1.918 177.952 176.000 0.056 0.000 0.978 47 Q CA 1.328 57.157 55.803 0.044 0.000 0.844 47 Q CB -0.569 28.183 28.738 0.023 0.000 0.898 47 Q HN 0.532 nan 8.270 nan 0.000 0.426 48 Y N 0.134 120.434 120.300 -0.000 0.000 2.097 48 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 48 Y C 2.470 178.370 175.900 -0.000 0.000 1.152 48 Y CA 2.145 60.245 58.100 -0.000 0.000 1.136 48 Y CB -0.103 38.357 38.460 -0.000 0.000 0.975 48 Y HN 0.281 nan 8.280 nan 0.000 0.498 49 Q N 0.372 120.310 119.800 0.230 0.000 2.124 49 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 49 Q C 2.165 178.207 176.000 0.070 0.000 0.977 49 Q CA 1.806 57.688 55.803 0.133 0.000 0.850 49 Q CB -0.566 28.223 28.738 0.084 0.000 0.901 49 Q HN 0.642 nan 8.270 nan 0.000 0.429 50 L N 0.074 121.326 121.223 0.048 0.000 2.046 50 L HA -0.212 4.128 4.340 0.000 0.000 0.208 50 L C 1.677 178.546 176.870 -0.001 0.000 1.077 50 L CA 1.431 56.282 54.840 0.019 0.000 0.747 50 L CB -0.507 41.560 42.059 0.013 0.000 0.896 50 L HN 0.373 nan 8.230 nan 0.000 0.432 51 N N 0.256 118.941 118.700 -0.024 0.000 2.037 51 N HA -0.271 4.470 4.740 0.000 0.000 0.196 51 N C 1.748 177.233 175.510 -0.042 0.000 1.034 51 N CA 1.649 54.659 53.050 -0.066 0.000 0.861 51 N CB -0.393 37.994 38.487 -0.166 0.000 1.039 51 N HN 0.467 nan 8.380 nan 0.000 0.427 52 Q N 0.014 119.807 119.800 -0.012 0.000 2.084 52 Q HA -0.044 4.297 4.340 0.000 0.000 0.202 52 Q C 2.098 178.105 176.000 0.012 0.000 0.978 52 Q CA 1.123 56.934 55.803 0.013 0.000 0.844 52 Q CB -0.104 28.671 28.738 0.061 0.000 0.898 52 Q HN 0.161 nan 8.270 nan 0.000 0.426 53 V N 0.267 120.190 119.914 0.015 0.000 2.490 53 V HA -0.201 3.919 4.120 0.000 0.000 0.250 53 V C 2.139 178.234 176.094 0.002 0.000 1.061 53 V CA 1.243 63.549 62.300 0.010 0.000 1.064 53 V CB -0.335 31.495 31.823 0.012 0.000 0.670 53 V HN 0.192 nan 8.190 nan 0.000 0.461 54 V N -0.214 119.698 119.914 -0.004 0.000 2.379 54 V HA -0.225 3.895 4.120 0.000 0.000 0.245 54 V C 2.380 178.467 176.094 -0.010 0.000 1.044 54 V CA 1.889 64.183 62.300 -0.009 0.000 1.036 54 V CB -0.554 31.260 31.823 -0.015 0.000 0.664 54 V HN 0.571 nan 8.190 nan 0.000 0.453 55 E N -0.005 120.186 120.200 -0.014 0.000 2.049 55 E HA -0.295 4.055 4.350 0.000 0.000 0.198 55 E C 2.426 179.022 176.600 -0.006 0.000 1.007 55 E CA 1.803 58.195 56.400 -0.013 0.000 0.809 55 E CB -0.247 29.442 29.700 -0.017 0.000 0.749 55 E HN 0.399 nan 8.360 nan 0.000 0.450 56 R N 0.648 121.147 120.500 -0.001 0.000 2.096 56 R HA -0.189 4.151 4.340 0.000 0.000 0.235 56 R C 2.356 178.656 176.300 0.001 0.000 1.127 56 R CA 1.628 57.729 56.100 0.002 0.000 0.968 56 R CB -0.018 30.286 30.300 0.006 0.000 0.861 56 R HN 0.160 nan 8.270 nan 0.000 0.440 57 Q N 0.201 120.001 119.800 -0.000 0.000 2.119 57 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 57 Q C 1.659 177.658 176.000 -0.002 0.000 0.972 57 Q CA 1.574 57.377 55.803 -0.001 0.000 0.847 57 Q CB 0.219 28.957 28.738 -0.001 0.000 0.903 57 Q HN 0.259 nan 8.270 nan 0.000 0.433 58 K N -0.081 120.317 120.400 -0.004 0.000 2.063 58 K HA -0.201 4.120 4.320 0.000 0.000 0.208 58 K C 2.184 178.782 176.600 -0.003 0.000 1.048 58 K CA 1.589 57.873 56.287 -0.004 0.000 0.928 58 K CB -0.039 32.457 32.500 -0.007 0.000 0.713 58 K HN 0.298 nan 8.250 nan 0.000 0.442 59 Q N 0.471 120.269 119.800 -0.002 0.000 2.050 59 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 59 Q C 2.167 178.166 176.000 -0.000 0.000 0.980 59 Q CA 1.329 57.131 55.803 -0.001 0.000 0.840 59 Q CB -0.122 28.616 28.738 -0.000 0.000 0.898 59 Q HN 0.336 nan 8.270 nan 0.000 0.424 60 I N 0.500 121.070 120.570 0.000 0.000 2.493 60 I HA -0.265 3.905 4.170 0.000 0.000 0.254 60 I C 2.006 178.123 176.117 0.000 0.000 1.160 60 I CA 0.787 62.087 61.300 0.001 0.000 1.445 60 I CB -0.037 37.963 38.000 0.001 0.000 1.086 60 I HN 0.200 nan 8.210 nan 0.000 0.433 61 L N -0.154 121.068 121.223 -0.001 0.000 2.056 61 L HA -0.195 4.145 4.340 0.000 0.000 0.207 61 L C 2.408 179.277 176.870 -0.001 0.000 1.078 61 L CA 1.223 56.062 54.840 -0.001 0.000 0.749 61 L CB -0.405 41.653 42.059 -0.002 0.000 0.901 61 L HN 0.252 nan 8.230 nan 0.000 0.433 62 L N -0.963 120.259 121.223 -0.001 0.000 2.056 62 L HA -0.201 4.139 4.340 0.000 0.000 0.207 62 L C 2.290 179.160 176.870 -0.001 0.000 1.078 62 L CA 1.014 55.853 54.840 -0.001 0.000 0.749 62 L CB -0.520 41.539 42.059 -0.001 0.000 0.901 62 L HN 0.281 nan 8.230 nan 0.000 0.433 63 Q N 0.119 119.919 119.800 -0.000 0.000 2.576 63 Q HA -0.032 4.308 4.340 0.000 0.000 0.218 63 Q C 0.262 176.262 176.000 0.000 0.000 0.983 63 Q CA 0.565 56.368 55.803 0.000 0.000 0.920 63 Q CB -0.065 28.674 28.738 0.001 0.000 0.973 63 Q HN 0.500 nan 8.270 nan 0.000 0.528 64 I N 0.000 120.570 120.570 0.000 0.000 0.000 64 I HA 0.000 4.170 4.170 0.000 0.000 0.000 64 I CA 0.000 61.300 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