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 1zlj_1_C DATA FIRST_RESID 145 DATA SEQUENCE DPLSGLTDQE RTLLGLLSEG LTNKQIADRX FLAEKTVKNY VSRLLAKLGX DATA SEQUENCE ERRTQAAVFA TELKRSRPP 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 145 D HA 0.000 nan 4.640 nan 0.000 0.000 145 D C 0.000 176.297 176.300 -0.005 0.000 0.000 145 D CA 0.000 53.998 54.000 -0.004 0.000 0.000 145 D CB 0.000 40.798 40.800 -0.003 0.000 0.000 146 P HA 0.269 nan 4.420 nan 0.000 0.272 146 P C -0.210 177.084 177.300 -0.011 0.000 1.240 146 P CA -0.662 62.432 63.100 -0.009 0.000 0.791 146 P CB 0.835 32.529 31.700 -0.010 0.000 0.978 147 L N 1.389 122.603 121.223 -0.014 0.000 2.404 147 L HA 0.030 4.370 4.340 0.000 0.000 0.277 147 L C 1.046 177.905 176.870 -0.019 0.000 1.184 147 L CA 0.113 54.943 54.840 -0.018 0.000 1.013 147 L CB -0.161 41.883 42.059 -0.024 0.000 1.318 147 L HN 0.400 nan 8.230 nan 0.000 0.435 148 S N 1.224 116.916 115.700 -0.014 0.000 2.458 148 S HA 0.093 4.563 4.470 0.000 0.000 0.223 148 S C 1.089 175.681 174.600 -0.014 0.000 1.019 148 S CA 0.428 58.619 58.200 -0.015 0.000 0.937 148 S CB 0.239 63.433 63.200 -0.011 0.000 0.788 148 S HN 0.761 nan 8.310 nan 0.000 0.511 149 G N 1.290 110.086 108.800 -0.007 0.000 2.508 149 G HA2 0.505 4.465 3.960 0.000 0.000 0.278 149 G HA3 0.505 4.465 3.960 0.000 0.000 0.278 149 G C -0.773 174.123 174.900 -0.008 0.000 1.389 149 G CA -0.470 44.630 45.100 0.000 0.000 1.050 149 G HN 0.156 nan 8.290 nan 0.000 0.522 150 L N 0.517 121.741 121.223 0.002 0.000 2.307 150 L HA 0.383 4.723 4.340 0.000 0.000 0.282 150 L C 1.359 178.218 176.870 -0.018 0.000 1.051 150 L CA -0.539 54.297 54.840 -0.007 0.000 0.804 150 L CB 1.112 43.182 42.059 0.018 0.000 1.197 150 L HN 0.754 nan 8.230 nan 0.000 0.431 151 T N -2.070 112.459 114.554 -0.042 0.000 2.766 151 T HA 0.111 4.461 4.350 0.000 0.000 0.295 151 T C 0.911 175.592 174.700 -0.031 0.000 1.024 151 T CA -0.588 61.484 62.100 -0.045 0.000 1.018 151 T CB 0.602 69.421 68.868 -0.082 0.000 1.002 151 T HN 0.553 nan 8.240 nan 0.000 0.532 152 D N 0.356 120.743 120.400 -0.021 0.000 2.116 152 D HA -0.154 4.486 4.640 0.000 0.000 0.193 152 D C 2.205 178.502 176.300 -0.005 0.000 0.998 152 D CA 1.403 55.400 54.000 -0.006 0.000 0.836 152 D CB -0.093 40.707 40.800 0.001 0.000 0.951 152 D HN 0.541 nan 8.370 nan 0.000 0.449 153 Q N 0.561 120.348 119.800 -0.023 0.000 2.084 153 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 153 Q C 2.095 178.084 176.000 -0.017 0.000 0.978 153 Q CA 0.909 56.705 55.803 -0.012 0.000 0.844 153 Q CB -0.219 28.490 28.738 -0.047 0.000 0.898 153 Q HN 0.523 nan 8.270 nan 0.000 0.426 154 E N 0.109 120.275 120.200 -0.057 0.000 2.150 154 E HA -0.116 4.234 4.350 0.000 0.000 0.193 154 E C 2.121 178.728 176.600 0.012 0.000 0.985 154 E CA 0.402 56.780 56.400 -0.036 0.000 0.814 154 E CB 0.088 29.751 29.700 -0.061 0.000 0.752 154 E HN 0.223 nan 8.360 nan 0.000 0.466 155 R N -0.112 120.396 120.500 0.015 0.000 2.075 155 R HA -0.063 4.277 4.340 0.000 0.000 0.232 155 R C 2.387 178.708 176.300 0.035 0.000 1.126 155 R CA 1.512 57.630 56.100 0.031 0.000 0.963 155 R CB -0.281 30.033 30.300 0.023 0.000 0.858 155 R HN 0.074 nan 8.270 nan 0.000 0.435 156 T N 1.769 116.343 114.554 0.032 0.000 2.788 156 T HA -0.096 4.254 4.350 0.000 0.000 0.268 156 T C 1.744 176.471 174.700 0.046 0.000 1.044 156 T CA 0.790 62.913 62.100 0.038 0.000 1.139 156 T CB -0.097 68.797 68.868 0.044 0.000 0.867 156 T HN 0.142 nan 8.240 nan 0.000 0.454 157 L N 0.433 121.688 121.223 0.054 0.000 2.046 157 L HA -0.060 4.280 4.340 0.000 0.000 0.208 157 L C 2.370 179.274 176.870 0.058 0.000 1.077 157 L CA 1.434 56.312 54.840 0.064 0.000 0.747 157 L CB -0.371 41.734 42.059 0.077 0.000 0.896 157 L HN 0.334 nan 8.230 nan 0.000 0.432 158 L N -0.921 120.338 121.223 0.061 0.000 2.027 158 L HA -0.151 4.189 4.340 0.000 0.000 0.206 158 L C 2.576 179.481 176.870 0.058 0.000 1.074 158 L CA 1.388 56.274 54.840 0.075 0.000 0.745 158 L CB -0.981 41.142 42.059 0.106 0.000 0.898 158 L HN 0.334 nan 8.230 nan 0.000 0.433 159 G N 0.054 108.880 108.800 0.044 0.000 2.446 159 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 159 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 159 G C 1.579 176.495 174.900 0.027 0.000 1.168 159 G CA 0.717 45.835 45.100 0.029 0.000 0.771 159 G HN 0.258 nan 8.290 nan 0.000 0.551 160 L N -0.112 121.129 121.223 0.030 0.000 2.093 160 L HA 0.034 4.374 4.340 0.000 0.000 0.208 160 L C 2.903 179.787 176.870 0.024 0.000 1.085 160 L CA 0.356 55.211 54.840 0.024 0.000 0.755 160 L CB -0.416 41.657 42.059 0.023 0.000 0.904 160 L HN 0.172 nan 8.230 nan 0.000 0.435 161 L N -0.148 121.095 121.223 0.033 0.000 2.079 161 L HA -0.217 4.123 4.340 0.000 0.000 0.210 161 L C 2.794 179.682 176.870 0.031 0.000 1.081 161 L CA 1.675 56.535 54.840 0.033 0.000 0.752 161 L CB -0.573 41.513 42.059 0.044 0.000 0.896 161 L HN 0.418 nan 8.230 nan 0.000 0.433 162 S N -1.402 114.318 115.700 0.033 0.000 2.515 162 S HA -0.081 4.390 4.470 0.000 0.000 0.231 162 S C 1.507 176.117 174.600 0.016 0.000 0.987 162 S CA 0.472 58.688 58.200 0.027 0.000 0.936 162 S CB -0.166 63.050 63.200 0.026 0.000 0.766 162 S HN 0.381 nan 8.310 nan 0.000 0.528 163 E N 0.964 121.172 120.200 0.014 0.000 2.489 163 E HA 0.180 4.530 4.350 0.000 0.000 0.193 163 E C 1.382 177.986 176.600 0.007 0.000 1.057 163 E CA 0.532 56.937 56.400 0.008 0.000 0.866 163 E CB -0.178 29.526 29.700 0.006 0.000 0.916 163 E HN 0.730 nan 8.360 nan 0.000 0.500 164 G N 1.278 110.084 108.800 0.010 0.000 2.148 164 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 164 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 164 G C 0.147 175.050 174.900 0.005 0.000 0.981 164 G CA -0.009 45.096 45.100 0.008 0.000 0.670 164 G HN 0.124 nan 8.290 nan 0.000 0.528 165 L N 1.680 122.906 121.223 0.005 0.000 2.452 165 L HA 0.539 4.879 4.340 0.000 0.000 0.267 165 L C 1.712 178.582 176.870 0.000 0.000 1.188 165 L CA 0.397 55.237 54.840 -0.000 0.000 0.821 165 L CB 0.509 42.567 42.059 -0.002 0.000 1.102 165 L HN 0.494 nan 8.230 nan 0.000 0.470 166 T N -1.224 113.327 114.554 -0.005 0.000 2.788 166 T HA 0.193 4.543 4.350 0.000 0.000 0.280 166 T C 1.189 175.884 174.700 -0.009 0.000 0.984 166 T CA -0.616 61.480 62.100 -0.006 0.000 0.972 166 T CB 0.514 69.376 68.868 -0.010 0.000 1.039 166 T HN 0.442 nan 8.240 nan 0.000 0.530 167 N N 0.034 118.728 118.700 -0.009 0.000 2.166 167 N HA -0.114 4.626 4.740 0.000 0.000 0.186 167 N C 1.972 177.466 175.510 -0.026 0.000 1.019 167 N CA 0.969 54.010 53.050 -0.014 0.000 0.856 167 N CB -0.511 37.967 38.487 -0.016 0.000 0.993 167 N HN 0.574 nan 8.380 nan 0.000 0.426 168 K N 1.076 121.459 120.400 -0.028 0.000 2.057 168 K HA -0.001 4.319 4.320 0.000 0.000 0.206 168 K C 2.000 178.574 176.600 -0.044 0.000 1.050 168 K CA 1.073 57.339 56.287 -0.036 0.000 0.935 168 K CB -0.290 32.192 32.500 -0.031 0.000 0.715 168 K HN 0.427 nan 8.250 nan 0.000 0.439 169 Q N -0.504 119.275 119.800 -0.036 0.000 2.119 169 Q HA 0.033 4.373 4.340 0.000 0.000 0.201 169 Q C 2.242 178.213 176.000 -0.049 0.000 0.972 169 Q CA 1.845 57.623 55.803 -0.042 0.000 0.847 169 Q CB -0.231 28.489 28.738 -0.029 0.000 0.903 169 Q HN 0.467 nan 8.270 nan 0.000 0.433 170 I N 0.591 121.140 120.570 -0.034 0.000 2.202 170 I HA -0.260 3.910 4.170 0.000 0.000 0.242 170 I C 2.469 178.561 176.117 -0.042 0.000 1.091 170 I CA 0.908 62.193 61.300 -0.024 0.000 1.368 170 I CB -0.452 37.548 38.000 0.001 0.000 1.058 170 I HN 0.143 nan 8.210 nan 0.000 0.410 171 A N 0.701 123.491 122.820 -0.050 0.000 1.892 171 A HA -0.291 4.029 4.320 0.000 0.000 0.218 171 A C 1.910 179.423 177.584 -0.118 0.000 1.188 171 A CA 2.421 54.417 52.037 -0.067 0.000 0.631 171 A CB -0.770 18.192 19.000 -0.064 0.000 0.822 171 A HN 0.365 nan 8.150 nan 0.000 0.447 172 D N -0.502 119.816 120.400 -0.137 0.000 2.123 172 D HA -0.065 4.575 4.640 0.000 0.000 0.196 172 D C 1.390 177.483 176.300 -0.345 0.000 0.992 172 D CA 0.917 54.783 54.000 -0.224 0.000 0.833 172 D CB -0.148 40.558 40.800 -0.157 0.000 0.954 172 D HN 0.479 nan 8.370 nan 0.000 0.455 176 L N 0.598 121.864 121.223 0.072 0.000 2.309 176 L HA 0.932 5.273 4.340 0.000 0.000 0.261 176 L C 0.279 177.133 176.870 -0.026 0.000 1.021 176 L CA -1.385 53.465 54.840 0.017 0.000 0.823 176 L CB 1.783 43.822 42.059 -0.034 0.000 1.366 176 L HN 0.147 nan 8.230 nan 0.000 0.423 177 A N 0.148 122.939 122.820 -0.050 0.000 2.371 177 A HA 0.150 4.470 4.320 0.000 0.000 0.257 177 A C 1.008 178.543 177.584 -0.082 0.000 1.089 177 A CA -0.096 51.908 52.037 -0.055 0.000 0.794 177 A CB 0.484 19.453 19.000 -0.052 0.000 1.029 177 A HN 0.943 nan 8.150 nan 0.000 0.488 178 E N 1.265 121.427 120.200 -0.064 0.000 2.118 178 E HA -0.198 4.152 4.350 0.000 0.000 0.195 178 E C 2.014 178.568 176.600 -0.077 0.000 0.992 178 E CA 1.743 58.104 56.400 -0.064 0.000 0.804 178 E CB 0.015 29.688 29.700 -0.045 0.000 0.741 178 E HN 0.577 nan 8.360 nan 0.000 0.458 179 K N -0.202 120.154 120.400 -0.073 0.000 2.063 179 K HA -0.143 4.177 4.320 0.000 0.000 0.208 179 K C 2.118 178.641 176.600 -0.128 0.000 1.048 179 K CA 2.019 58.260 56.287 -0.076 0.000 0.928 179 K CB -1.132 31.334 32.500 -0.058 0.000 0.713 179 K HN 0.432 nan 8.250 nan 0.000 0.442 180 T N 0.451 114.889 114.554 -0.194 0.000 2.746 180 T HA -0.082 4.268 4.350 0.000 0.000 0.267 180 T C 1.885 176.262 174.700 -0.540 0.000 1.039 180 T CA 1.600 63.465 62.100 -0.391 0.000 1.142 180 T CB -0.356 68.254 68.868 -0.430 0.000 0.866 180 T HN 0.216 nan 8.240 nan 0.000 0.444 181 V N 1.606 121.329 119.914 -0.317 0.000 2.427 181 V HA -0.152 3.968 4.120 0.000 0.000 0.248 181 V C 2.526 178.585 176.094 -0.058 0.000 1.051 181 V CA 1.534 63.734 62.300 -0.166 0.000 1.048 181 V CB -0.534 31.245 31.823 -0.072 0.000 0.666 181 V HN 0.450 nan 8.190 nan 0.000 0.456 182 K N 0.299 120.661 120.400 -0.063 0.000 2.063 182 K HA -0.228 4.092 4.320 0.000 0.000 0.208 182 K C 1.984 178.589 176.600 0.008 0.000 1.048 182 K CA 1.889 58.164 56.287 -0.019 0.000 0.928 182 K CB -0.153 32.331 32.500 -0.025 0.000 0.713 182 K HN 0.434 nan 8.250 nan 0.000 0.442 183 N N -0.088 118.606 118.700 -0.010 0.000 2.188 183 N HA -0.143 4.597 4.740 0.000 0.000 0.184 183 N C 1.638 177.260 175.510 0.186 0.000 1.018 183 N CA 1.008 54.090 53.050 0.054 0.000 0.858 183 N CB -0.365 38.141 38.487 0.030 0.000 0.989 183 N HN 0.251 nan 8.380 nan 0.000 0.426 184 Y N 0.966 121.268 120.300 0.003 0.000 2.242 184 Y HA -0.007 4.543 4.550 0.000 0.000 0.291 184 Y C 2.430 178.330 175.900 0.001 0.000 1.137 184 Y CA 0.022 58.125 58.100 0.004 0.000 1.181 184 Y CB -0.835 37.630 38.460 0.008 0.000 0.989 184 Y HN -0.162 nan 8.280 nan 0.000 0.527 185 V N -1.052 118.959 119.914 0.162 0.000 2.307 185 V HA -0.242 3.878 4.120 0.000 0.000 0.245 185 V C 2.572 178.698 176.094 0.054 0.000 1.045 185 V CA 1.854 64.204 62.300 0.085 0.000 1.024 185 V CB -0.940 30.917 31.823 0.057 0.000 0.651 185 V HN 0.396 nan 8.190 nan 0.000 0.449 186 S N -0.251 115.481 115.700 0.053 0.000 2.359 186 S HA -0.273 4.197 4.470 0.000 0.000 0.224 186 S C 2.208 176.824 174.600 0.027 0.000 1.035 186 S CA 1.913 60.132 58.200 0.032 0.000 1.018 186 S CB -0.280 62.939 63.200 0.031 0.000 0.876 186 S HN 0.533 nan 8.310 nan 0.000 0.448 187 R N 0.192 120.719 120.500 0.045 0.000 2.081 187 R HA -0.012 4.328 4.340 0.000 0.000 0.235 187 R C 2.420 178.717 176.300 -0.005 0.000 1.131 187 R CA 1.472 57.585 56.100 0.022 0.000 0.960 187 R CB -0.521 29.799 30.300 0.033 0.000 0.856 187 R HN 0.405 nan 8.270 nan 0.000 0.436 188 L N 0.945 122.168 121.223 0.000 0.000 2.017 188 L HA -0.170 4.170 4.340 0.000 0.000 0.208 188 L C 1.891 178.737 176.870 -0.040 0.000 1.073 188 L CA 1.791 56.618 54.840 -0.021 0.000 0.745 188 L CB -0.704 41.355 42.059 -0.001 0.000 0.894 188 L HN 0.165 nan 8.230 nan 0.000 0.432 189 L N 0.722 121.928 121.223 -0.027 0.000 2.042 189 L HA -0.129 4.212 4.340 0.000 0.000 0.210 189 L C 2.943 179.782 176.870 -0.052 0.000 1.076 189 L CA 2.063 56.876 54.840 -0.045 0.000 0.749 189 L CB -1.486 40.559 42.059 -0.024 0.000 0.893 189 L HN 0.338 nan 8.230 nan 0.000 0.432 190 A N -0.755 122.044 122.820 -0.034 0.000 1.902 190 A HA -0.274 4.046 4.320 0.000 0.000 0.217 190 A C 2.437 179.994 177.584 -0.046 0.000 1.181 190 A CA 1.996 54.013 52.037 -0.033 0.000 0.623 190 A CB -0.544 18.444 19.000 -0.019 0.000 0.818 190 A HN 0.414 nan 8.150 nan 0.000 0.443 191 K N -0.211 120.159 120.400 -0.049 0.000 2.063 191 K HA -0.072 4.248 4.320 0.000 0.000 0.208 191 K C 1.548 178.098 176.600 -0.083 0.000 1.048 191 K CA 1.562 57.815 56.287 -0.056 0.000 0.928 191 K CB -0.303 32.166 32.500 -0.052 0.000 0.713 191 K HN 0.481 nan 8.250 nan 0.000 0.442 192 L N 0.536 121.686 121.223 -0.122 0.000 2.554 192 L HA 0.147 4.487 4.340 0.000 0.000 0.226 192 L C 1.011 177.784 176.870 -0.162 0.000 1.137 192 L CA 0.168 54.891 54.840 -0.194 0.000 0.863 192 L CB -0.505 41.354 42.059 -0.333 0.000 0.985 192 L HN 0.526 nan 8.230 nan 0.000 0.451 196 R N 0.497 120.992 120.500 -0.009 0.000 2.725 196 R HA 0.443 4.783 4.340 0.000 0.000 0.277 196 R C 0.478 176.780 176.300 0.003 0.000 0.987 196 R CA -0.576 55.523 56.100 -0.001 0.000 0.901 196 R CB 1.705 32.006 30.300 0.002 0.000 1.207 196 R HN -0.119 nan 8.270 nan 0.000 0.463 197 R N 0.299 120.804 120.500 0.008 0.000 2.117 197 R HA -0.146 4.194 4.340 0.000 0.000 0.243 197 R C 1.087 177.400 176.300 0.023 0.000 1.143 197 R CA 2.254 58.364 56.100 0.015 0.000 0.968 197 R CB -0.038 30.271 30.300 0.015 0.000 0.863 197 R HN 0.572 nan 8.270 nan 0.000 0.444 198 T N 0.660 115.226 114.554 0.020 0.000 2.867 198 T HA -0.123 4.228 4.350 0.000 0.000 0.268 198 T C 1.606 176.329 174.700 0.037 0.000 1.057 198 T CA 1.249 63.365 62.100 0.026 0.000 1.136 198 T CB -0.031 68.850 68.868 0.020 0.000 0.874 198 T HN 0.425 nan 8.240 nan 0.000 0.466 199 Q N 0.503 120.322 119.800 0.031 0.000 2.124 199 Q HA 0.005 4.345 4.340 0.000 0.000 0.202 199 Q C 2.649 178.690 176.000 0.069 0.000 0.977 199 Q CA 1.415 57.241 55.803 0.039 0.000 0.850 199 Q CB -0.225 28.518 28.738 0.009 0.000 0.901 199 Q HN 0.534 nan 8.270 nan 0.000 0.429 200 A N 0.950 123.801 122.820 0.051 0.000 1.897 200 A HA 0.001 4.321 4.320 0.000 0.000 0.215 200 A C 2.289 179.958 177.584 0.142 0.000 1.181 200 A CA 1.269 53.356 52.037 0.084 0.000 0.620 200 A CB -0.673 18.351 19.000 0.040 0.000 0.821 200 A HN 0.369 nan 8.150 nan 0.000 0.443 201 A N -0.390 122.484 122.820 0.090 0.000 1.902 201 A HA -0.021 4.299 4.320 0.000 0.000 0.217 201 A C 2.218 179.850 177.584 0.080 0.000 1.181 201 A CA 1.855 53.938 52.037 0.076 0.000 0.623 201 A CB -0.919 18.109 19.000 0.047 0.000 0.818 201 A HN 0.370 nan 8.150 nan 0.000 0.443 202 V N -1.253 118.713 119.914 0.087 0.000 2.307 202 V HA -0.230 3.890 4.120 0.000 0.000 0.245 202 V C 2.262 178.418 176.094 0.103 0.000 1.045 202 V CA 2.048 64.395 62.300 0.077 0.000 1.024 202 V CB -0.985 30.880 31.823 0.070 0.000 0.651 202 V HN 0.631 nan 8.190 nan 0.000 0.449 203 F N 1.637 121.588 119.950 0.002 0.000 2.091 203 F HA -0.254 4.273 4.527 0.000 0.000 0.299 203 F C 2.291 178.092 175.800 0.001 0.000 1.103 203 F CA 1.763 59.764 58.000 0.001 0.000 1.228 203 F CB -0.537 38.464 39.000 0.001 0.000 0.984 203 F HN 0.080 nan 8.300 nan 0.000 0.477 204 A N -0.694 122.173 122.820 0.079 0.000 1.902 204 A HA -0.173 4.147 4.320 0.000 0.000 0.217 204 A C 2.181 179.714 177.584 -0.084 0.000 1.181 204 A CA 2.254 54.274 52.037 -0.028 0.000 0.623 204 A CB -1.421 17.621 19.000 0.070 0.000 0.818 204 A HN 0.459 nan 8.150 nan 0.000 0.443 205 T N -0.173 114.355 114.554 -0.043 0.000 2.777 205 T HA -0.111 4.239 4.350 0.000 0.000 0.266 205 T C 1.766 176.421 174.700 -0.074 0.000 1.040 205 T CA 1.563 63.638 62.100 -0.042 0.000 1.141 205 T CB -0.206 68.654 68.868 -0.014 0.000 0.868 205 T HN 0.632 nan 8.240 nan 0.000 0.444 206 E N 0.391 120.528 120.200 -0.104 0.000 2.107 206 E HA -0.045 4.305 4.350 0.000 0.000 0.191 206 E C 2.112 178.609 176.600 -0.172 0.000 0.982 206 E CA 0.541 56.869 56.400 -0.119 0.000 0.809 206 E CB -0.165 29.468 29.700 -0.112 0.000 0.756 206 E HN 0.204 nan 8.360 nan 0.000 0.459 207 L N 1.824 122.882 121.223 -0.275 0.000 2.056 207 L HA -0.157 4.184 4.340 0.000 0.000 0.207 207 L C 1.816 178.597 176.870 -0.149 0.000 1.078 207 L CA 1.822 56.496 54.840 -0.277 0.000 0.749 207 L CB -0.231 41.579 42.059 -0.415 0.000 0.901 207 L HN -0.125 nan 8.230 nan 0.000 0.433 208 K N -1.308 119.024 120.400 -0.114 0.000 2.160 208 K HA -0.183 4.137 4.320 0.000 0.000 0.206 208 K C 2.255 178.821 176.600 -0.057 0.000 1.047 208 K CA 1.661 57.907 56.287 -0.068 0.000 0.930 208 K CB -0.095 32.376 32.500 -0.048 0.000 0.720 208 K HN 0.146 nan 8.250 nan 0.000 0.450 209 R N -0.455 120.007 120.500 -0.062 0.000 2.156 209 R HA 0.041 4.381 4.340 0.000 0.000 0.207 209 R C 2.463 178.734 176.300 -0.048 0.000 1.040 209 R CA 1.172 57.244 56.100 -0.047 0.000 1.013 209 R CB -0.122 30.153 30.300 -0.041 0.000 0.931 209 R HN 0.509 nan 8.270 nan 0.000 0.465 210 S N -0.067 115.594 115.700 -0.065 0.000 2.425 210 S HA 0.122 4.592 4.470 0.000 0.000 0.225 210 S C 1.092 175.661 174.600 -0.051 0.000 1.024 210 S CA 0.336 58.501 58.200 -0.058 0.000 0.951 210 S CB 0.098 63.255 63.200 -0.071 0.000 0.796 210 S HN 0.326 nan 8.310 nan 0.000 0.498 211 R N 2.106 122.570 120.500 -0.059 0.000 2.639 211 R HA 0.367 4.707 4.340 0.000 0.000 0.273 211 R C -3.119 173.157 176.300 -0.041 0.000 1.732 211 R CA -1.579 54.494 56.100 -0.046 0.000 1.586 211 R CB 1.321 31.593 30.300 -0.048 0.000 1.263 211 R HN 0.334 nan 8.270 nan 0.000 0.615 212 P HA 0.105 nan 4.420 nan 0.000 0.267 212 P C -1.939 175.349 177.300 -0.020 0.000 1.205 212 P CA -0.814 62.270 63.100 -0.026 0.000 0.765 212 P CB 0.047 31.735 31.700 -0.021 0.000 0.828 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 213 P CB 0.000 31.695 31.700 -0.008 0.000 0.726