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 3bvh_1_A DATA FIRST_RESID 129 DATA SEQUENCE KVQHIQLLQK NVRAQLVDMK RLEVDIDIKI RSCRGSCSRA LAREVDLKDY DATA SEQUENCE EDQQKQLEQV IA 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 129 K HA 0.000 nan 4.320 nan 0.000 0.191 129 K C 0.000 176.486 176.600 -0.191 0.000 0.988 129 K CA 0.000 56.146 56.287 -0.235 0.000 0.838 129 K CB 0.000 32.412 32.500 -0.146 0.000 1.064 130 V N 2.794 122.650 119.914 -0.097 0.000 3.186 130 V HA -0.164 3.956 4.120 0.000 0.000 0.270 130 V C 1.893 177.974 176.094 -0.022 0.000 1.149 130 V CA 1.639 63.913 62.300 -0.044 0.000 1.160 130 V CB -0.572 31.236 31.823 -0.025 0.000 0.758 130 V HN 0.332 nan 8.190 nan 0.000 0.516 131 Q N -0.330 119.436 119.800 -0.057 0.000 2.167 131 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 131 Q C 2.002 178.113 176.000 0.185 0.000 0.970 131 Q CA 1.760 57.584 55.803 0.034 0.000 0.855 131 Q CB -0.314 28.434 28.738 0.018 0.000 0.911 131 Q HN 0.813 nan 8.270 nan 0.000 0.438 132 H N -0.406 118.665 119.070 0.002 0.000 2.418 132 H HA 0.100 4.656 4.556 0.000 0.000 0.300 132 H C 2.074 177.403 175.328 0.002 0.000 1.041 132 H CA -0.083 55.966 56.048 0.002 0.000 1.364 132 H CB 0.417 30.180 29.762 0.002 0.000 1.439 132 H HN 0.053 nan 8.280 nan 0.000 0.540 133 I N 2.055 122.697 120.570 0.120 0.000 2.264 133 I HA -0.296 3.874 4.170 0.000 0.000 0.248 133 I C 1.508 177.656 176.117 0.051 0.000 1.111 133 I CA 1.711 63.049 61.300 0.064 0.000 1.382 133 I CB -0.434 37.586 38.000 0.033 0.000 1.060 133 I HN 0.383 nan 8.210 nan 0.000 0.418 134 Q N -0.066 119.765 119.800 0.051 0.000 2.167 134 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 134 Q C 2.069 178.093 176.000 0.039 0.000 0.970 134 Q CA 1.311 57.137 55.803 0.038 0.000 0.855 134 Q CB -0.079 28.681 28.738 0.036 0.000 0.911 134 Q HN 0.439 nan 8.270 nan 0.000 0.438 135 L N 0.416 121.671 121.223 0.054 0.000 1.993 135 L HA -0.101 4.239 4.340 0.000 0.000 0.206 135 L C 1.879 178.761 176.870 0.020 0.000 1.074 135 L CA 1.566 56.426 54.840 0.033 0.000 0.746 135 L CB -0.547 41.527 42.059 0.025 0.000 0.896 135 L HN 0.183 nan 8.230 nan 0.000 0.435 136 L N -0.402 120.836 121.223 0.026 0.000 2.263 136 L HA -0.266 4.074 4.340 0.000 0.000 0.216 136 L C 2.584 179.465 176.870 0.017 0.000 1.111 136 L CA 1.469 56.320 54.840 0.017 0.000 0.773 136 L CB -0.625 41.448 42.059 0.024 0.000 0.906 136 L HN 0.566 nan 8.230 nan 0.000 0.439 137 Q N 0.586 120.399 119.800 0.021 0.000 2.224 137 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 137 Q C 1.751 177.760 176.000 0.015 0.000 0.970 137 Q CA 1.355 57.169 55.803 0.018 0.000 0.865 137 Q CB 0.235 28.985 28.738 0.019 0.000 0.922 137 Q HN 0.426 nan 8.270 nan 0.000 0.445 138 K N -0.709 119.700 120.400 0.015 0.000 2.358 138 K HA 0.131 4.451 4.320 0.000 0.000 0.197 138 K C 0.989 177.596 176.600 0.011 0.000 1.025 138 K CA -0.072 56.223 56.287 0.012 0.000 1.104 138 K CB 0.514 33.020 32.500 0.011 0.000 0.855 138 K HN 0.164 nan 8.250 nan 0.000 0.531 139 N N 0.468 119.174 118.700 0.010 0.000 2.409 139 N HA -0.076 4.664 4.740 0.000 0.000 0.174 139 N C 1.841 177.358 175.510 0.012 0.000 1.037 139 N CA 0.962 54.017 53.050 0.007 0.000 0.898 139 N CB 0.486 38.974 38.487 0.001 0.000 1.010 139 N HN 0.061 nan 8.380 nan 0.000 0.445 140 V N -0.387 119.536 119.914 0.014 0.000 2.591 140 V HA 0.073 4.193 4.120 0.000 0.000 0.249 140 V C 2.315 178.424 176.094 0.025 0.000 1.053 140 V CA 1.001 63.312 62.300 0.018 0.000 1.068 140 V CB -0.517 31.315 31.823 0.015 0.000 0.689 140 V HN 0.032 nan 8.190 nan 0.000 0.462 141 R N 0.871 121.385 120.500 0.022 0.000 2.115 141 R HA 0.054 4.394 4.340 0.000 0.000 0.230 141 R C 2.213 178.529 176.300 0.027 0.000 1.111 141 R CA 1.463 57.578 56.100 0.025 0.000 0.976 141 R CB -0.451 29.861 30.300 0.019 0.000 0.870 141 R HN 0.580 nan 8.270 nan 0.000 0.445 142 A N 0.207 123.039 122.820 0.021 0.000 1.898 142 A HA -0.146 4.174 4.320 0.000 0.000 0.214 142 A C 2.016 179.615 177.584 0.024 0.000 1.183 142 A CA 1.049 53.097 52.037 0.018 0.000 0.622 142 A CB -0.413 18.594 19.000 0.011 0.000 0.824 142 A HN 0.458 nan 8.150 nan 0.000 0.444 143 Q N -0.447 119.371 119.800 0.029 0.000 2.119 143 Q HA -0.082 4.258 4.340 0.000 0.000 0.201 143 Q C 1.991 178.031 176.000 0.067 0.000 0.972 143 Q CA 1.126 56.952 55.803 0.039 0.000 0.847 143 Q CB -0.216 28.543 28.738 0.036 0.000 0.903 143 Q HN 0.692 nan 8.270 nan 0.000 0.433 144 L N -0.450 120.820 121.223 0.079 0.000 1.970 144 L HA -0.248 4.092 4.340 0.000 0.000 0.212 144 L C 2.373 179.306 176.870 0.105 0.000 1.071 144 L CA 1.258 56.181 54.840 0.138 0.000 0.751 144 L CB -0.646 41.483 42.059 0.117 0.000 0.889 144 L HN 0.161 nan 8.230 nan 0.000 0.432 145 V N -0.077 119.869 119.914 0.052 0.000 2.282 145 V HA -0.380 3.740 4.120 0.000 0.000 0.249 145 V C 2.145 178.231 176.094 -0.014 0.000 1.057 145 V CA 2.330 64.637 62.300 0.012 0.000 1.032 145 V CB -0.656 31.172 31.823 0.009 0.000 0.645 145 V HN 0.506 nan 8.190 nan 0.000 0.447 146 D N -0.876 119.525 120.400 0.002 0.000 2.104 146 D HA -0.189 4.451 4.640 0.000 0.000 0.194 146 D C 2.173 178.459 176.300 -0.023 0.000 0.994 146 D CA 1.404 55.399 54.000 -0.008 0.000 0.830 146 D CB -0.090 40.714 40.800 0.007 0.000 0.959 146 D HN 0.161 nan 8.370 nan 0.000 0.452 147 M N 0.254 119.858 119.600 0.007 0.000 2.099 147 M HA -0.106 4.375 4.480 0.000 0.000 0.262 147 M C 2.190 178.359 176.300 -0.218 0.000 1.067 147 M CA 1.247 56.550 55.300 0.006 0.000 1.124 147 M CB -0.938 31.789 32.600 0.211 0.000 1.353 147 M HN 0.049 nan 8.290 nan 0.000 0.410 148 K N -0.053 120.124 120.400 -0.371 0.000 2.074 148 K HA -0.192 4.128 4.320 0.000 0.000 0.209 148 K C 2.130 178.527 176.600 -0.337 0.000 1.048 148 K CA 1.553 57.457 56.287 -0.639 0.000 0.926 148 K CB 0.039 32.307 32.500 -0.387 0.000 0.713 148 K HN 0.208 nan 8.250 nan 0.000 0.444 149 R N -0.047 120.343 120.500 -0.185 0.000 2.090 149 R HA -0.077 4.263 4.340 0.000 0.000 0.228 149 R C 2.300 178.541 176.300 -0.100 0.000 1.110 149 R CA 0.963 56.993 56.100 -0.116 0.000 0.973 149 R CB -0.237 30.020 30.300 -0.071 0.000 0.869 149 R HN 0.157 nan 8.270 nan 0.000 0.440 150 L N 1.281 122.449 121.223 -0.092 0.000 2.141 150 L HA -0.133 4.207 4.340 0.000 0.000 0.209 150 L C 1.956 178.786 176.870 -0.068 0.000 1.094 150 L CA 1.788 56.593 54.840 -0.059 0.000 0.763 150 L CB -0.327 41.712 42.059 -0.032 0.000 0.908 150 L HN 0.049 nan 8.230 nan 0.000 0.437 151 E N -0.966 119.162 120.200 -0.121 0.000 2.031 151 E HA -0.172 4.178 4.350 0.000 0.000 0.193 151 E C 2.103 178.652 176.600 -0.085 0.000 0.994 151 E CA 1.789 58.122 56.400 -0.111 0.000 0.800 151 E CB -0.222 29.332 29.700 -0.243 0.000 0.752 151 E HN 0.315 nan 8.360 nan 0.000 0.447 152 V N 0.962 120.812 119.914 -0.108 0.000 2.427 152 V HA -0.217 3.903 4.120 0.000 0.000 0.248 152 V C 2.017 178.082 176.094 -0.048 0.000 1.051 152 V CA 2.021 64.278 62.300 -0.072 0.000 1.048 152 V CB -0.646 31.130 31.823 -0.078 0.000 0.666 152 V HN 0.356 nan 8.190 nan 0.000 0.456 153 D N 0.243 120.614 120.400 -0.049 0.000 2.084 153 D HA -0.170 4.470 4.640 0.000 0.000 0.194 153 D C 1.849 178.134 176.300 -0.024 0.000 0.990 153 D CA 1.414 55.395 54.000 -0.033 0.000 0.826 153 D CB -0.141 40.640 40.800 -0.031 0.000 0.971 153 D HN 0.292 nan 8.370 nan 0.000 0.453 154 I N 0.740 121.297 120.570 -0.023 0.000 2.264 154 I HA -0.182 3.988 4.170 0.000 0.000 0.248 154 I C 1.920 178.031 176.117 -0.010 0.000 1.111 154 I CA 1.256 62.548 61.300 -0.013 0.000 1.382 154 I CB -0.545 37.451 38.000 -0.007 0.000 1.060 154 I HN 0.099 nan 8.210 nan 0.000 0.418 155 D N 0.173 120.564 120.400 -0.014 0.000 2.117 155 D HA -0.154 4.486 4.640 0.000 0.000 0.198 155 D C 2.191 178.485 176.300 -0.009 0.000 0.982 155 D CA 1.159 55.154 54.000 -0.010 0.000 0.828 155 D CB 0.088 40.880 40.800 -0.012 0.000 0.967 155 D HN 0.120 nan 8.370 nan 0.000 0.464 156 I N 0.737 121.299 120.570 -0.013 0.000 2.252 156 I HA -0.189 3.981 4.170 0.000 0.000 0.245 156 I C 2.194 178.306 176.117 -0.009 0.000 1.102 156 I CA 1.079 62.373 61.300 -0.011 0.000 1.385 156 I CB -0.891 37.100 38.000 -0.014 0.000 1.064 156 I HN 0.085 nan 8.210 nan 0.000 0.414 157 K N 0.949 121.343 120.400 -0.009 0.000 1.985 157 K HA -0.071 4.249 4.320 0.000 0.000 0.210 157 K C 2.186 178.784 176.600 -0.004 0.000 1.047 157 K CA 1.224 57.507 56.287 -0.007 0.000 0.932 157 K CB -0.670 31.825 32.500 -0.007 0.000 0.716 157 K HN 0.300 nan 8.250 nan 0.000 0.439 158 I N 0.776 121.344 120.570 -0.004 0.000 2.194 158 I HA -0.313 3.857 4.170 0.000 0.000 0.246 158 I C 2.786 178.902 176.117 -0.002 0.000 1.093 158 I CA 1.281 62.580 61.300 -0.002 0.000 1.355 158 I CB -0.262 37.738 38.000 -0.000 0.000 1.046 158 I HN 0.222 nan 8.210 nan 0.000 0.413 159 R N 0.991 121.490 120.500 -0.002 0.000 2.120 159 R HA -0.152 4.188 4.340 0.000 0.000 0.234 159 R C 2.273 178.572 176.300 -0.002 0.000 1.123 159 R CA 1.658 57.757 56.100 -0.002 0.000 0.975 159 R CB -0.116 30.182 30.300 -0.003 0.000 0.866 159 R HN 0.444 nan 8.270 nan 0.000 0.446 160 S N -1.377 114.321 115.700 -0.003 0.000 2.603 160 S HA -0.050 4.420 4.470 0.000 0.000 0.229 160 S C 1.498 176.097 174.600 -0.002 0.000 0.972 160 S CA 0.420 58.619 58.200 -0.003 0.000 0.935 160 S CB -0.232 62.966 63.200 -0.004 0.000 0.769 160 S HN 0.398 nan 8.310 nan 0.000 0.536 161 C N 0.887 120.186 119.300 -0.002 0.000 2.799 161 C HA 0.382 4.842 4.460 0.000 0.000 0.267 161 C C 2.517 177.507 174.990 -0.001 0.000 1.257 161 C CA -0.398 58.619 59.018 -0.001 0.000 1.702 161 C CB -1.246 26.494 27.740 -0.001 0.000 1.934 161 C HN 0.698 nan 8.230 nan 0.000 0.594 162 R N 1.415 121.915 120.500 -0.001 0.000 2.189 162 R HA -0.072 4.268 4.340 0.000 0.000 0.223 162 R C 1.792 178.092 176.300 -0.001 0.000 1.092 162 R CA 1.561 57.660 56.100 -0.000 0.000 0.989 162 R CB -0.281 30.019 30.300 -0.000 0.000 0.876 162 R HN 0.539 nan 8.270 nan 0.000 0.457 163 G N -1.216 107.583 108.800 -0.001 0.000 3.337 163 G HA2 -0.014 3.946 3.960 0.000 0.000 0.246 163 G HA3 -0.014 3.946 3.960 0.000 0.000 0.246 163 G C 0.623 175.523 174.900 -0.001 0.000 1.131 163 G CA 0.181 45.281 45.100 -0.001 0.000 0.773 163 G HN 0.324 nan 8.290 nan 0.000 0.544 164 S N -1.517 114.182 115.700 -0.001 0.000 3.171 164 S HA 0.153 4.623 4.470 0.000 0.000 0.258 164 S C 0.889 175.489 174.600 -0.000 0.000 1.083 164 S CA 0.251 58.450 58.200 -0.001 0.000 0.801 164 S CB 0.119 63.319 63.200 -0.001 0.000 0.831 164 S HN 0.222 nan 8.310 nan 0.000 0.462 165 C N 2.854 122.154 119.300 -0.000 0.000 2.325 165 C HA 0.612 5.072 4.460 0.000 0.000 0.370 165 C C 2.411 177.402 174.990 0.000 0.000 1.217 165 C CA 0.096 59.114 59.018 -0.000 0.000 2.254 165 C CB 1.074 28.814 27.740 0.000 0.000 2.282 165 C HN 0.751 nan 8.230 nan 0.000 0.564 166 S N 0.799 116.499 115.700 0.000 0.000 2.400 166 S HA -0.206 4.264 4.470 0.000 0.000 0.234 166 S C 0.541 175.141 174.600 0.001 0.000 1.049 166 S CA 1.619 59.820 58.200 0.000 0.000 1.039 166 S CB -0.369 62.831 63.200 0.001 0.000 0.856 166 S HN 0.935 nan 8.310 nan 0.000 0.465 167 R N -0.548 119.952 120.500 0.001 0.000 2.728 167 R HA 0.700 5.040 4.340 0.000 0.000 0.274 167 R C -2.093 174.207 176.300 0.001 0.000 1.030 167 R CA -0.638 55.462 56.100 0.001 0.000 0.876 167 R CB 0.772 31.072 30.300 0.001 0.000 1.259 167 R HN 0.206 nan 8.270 nan 0.000 0.468 168 A N 1.707 124.527 122.820 0.001 0.000 2.318 168 A HA 0.514 4.834 4.320 0.000 0.000 0.317 168 A C -0.763 176.822 177.584 0.002 0.000 1.159 168 A CA -0.790 51.248 52.037 0.001 0.000 0.799 168 A CB 1.258 20.259 19.000 0.001 0.000 1.194 168 A HN 0.658 nan 8.150 nan 0.000 0.479 169 L N 2.667 123.892 121.223 0.003 0.000 2.601 169 L HA 0.321 4.661 4.340 0.000 0.000 0.277 169 L C 0.725 177.598 176.870 0.004 0.000 1.219 169 L CA 0.752 55.594 54.840 0.004 0.000 0.915 169 L CB 0.131 42.193 42.059 0.004 0.000 1.160 169 L HN 0.834 nan 8.230 nan 0.000 0.494 170 A N 7.452 130.274 122.820 0.004 0.000 2.362 170 A HA 0.681 5.001 4.320 0.000 0.000 0.276 170 A C 0.193 177.781 177.584 0.007 0.000 1.153 170 A CA -0.290 51.749 52.037 0.005 0.000 0.813 170 A CB 0.063 19.065 19.000 0.004 0.000 1.081 170 A HN 0.916 nan 8.150 nan 0.000 0.507 171 R N 1.483 121.987 120.500 0.007 0.000 3.014 171 R HA 0.767 5.107 4.340 0.000 0.000 0.262 171 R C -1.471 174.836 176.300 0.012 0.000 1.066 171 R CA -0.776 55.330 56.100 0.010 0.000 0.939 171 R CB 1.072 31.379 30.300 0.012 0.000 1.372 171 R HN 0.705 nan 8.270 nan 0.000 0.431 172 E N 0.237 120.447 120.200 0.016 0.000 2.390 172 E HA 0.451 4.801 4.350 0.000 0.000 0.280 172 E C -1.466 175.151 176.600 0.029 0.000 0.992 172 E CA -1.170 55.241 56.400 0.019 0.000 0.790 172 E CB 2.317 32.028 29.700 0.018 0.000 1.248 172 E HN 0.243 nan 8.360 nan 0.000 0.447 173 V N 1.316 121.248 119.914 0.030 0.000 2.472 173 V HA 0.232 4.352 4.120 0.000 0.000 0.290 173 V C -0.484 175.651 176.094 0.067 0.000 1.037 173 V CA -0.578 61.751 62.300 0.047 0.000 0.908 173 V CB 1.566 33.402 31.823 0.021 0.000 0.985 173 V HN 0.763 nan 8.190 nan 0.000 0.454 174 D N 4.367 124.835 120.400 0.113 0.000 2.524 174 D HA 0.160 4.800 4.640 0.000 0.000 0.222 174 D C 0.792 177.206 176.300 0.190 0.000 1.142 174 D CA -0.326 53.742 54.000 0.113 0.000 0.973 174 D CB 1.006 41.856 40.800 0.083 0.000 1.025 174 D HN 0.253 nan 8.370 nan 0.000 0.519 175 L N 3.134 124.437 121.223 0.133 0.000 2.005 175 L HA -0.143 4.198 4.340 0.000 0.000 0.207 175 L C 2.243 179.202 176.870 0.148 0.000 1.072 175 L CA 1.384 56.309 54.840 0.142 0.000 0.744 175 L CB -0.915 41.180 42.059 0.060 0.000 0.895 175 L HN 0.340 nan 8.230 nan 0.000 0.433 176 K N 0.563 121.015 120.400 0.086 0.000 2.127 176 K HA -0.271 4.049 4.320 0.000 0.000 0.208 176 K C 1.758 178.390 176.600 0.054 0.000 1.047 176 K CA 2.070 58.393 56.287 0.060 0.000 0.927 176 K CB -0.491 32.030 32.500 0.035 0.000 0.716 176 K HN 0.270 nan 8.250 nan 0.000 0.450 177 D N -1.424 119.002 120.400 0.044 0.000 2.178 177 D HA -0.145 4.495 4.640 0.000 0.000 0.202 177 D C 1.406 177.662 176.300 -0.073 0.000 0.974 177 D CA 1.032 55.011 54.000 -0.034 0.000 0.841 177 D CB -0.075 40.671 40.800 -0.090 0.000 0.953 177 D HN 0.374 nan 8.370 nan 0.000 0.478 178 Y N 0.898 121.199 120.300 0.001 0.000 2.286 178 Y HA 0.037 4.587 4.550 0.000 0.000 0.293 178 Y C 2.249 178.149 175.900 0.001 0.000 1.124 178 Y CA 1.180 59.280 58.100 0.001 0.000 1.178 178 Y CB 0.014 38.474 38.460 0.000 0.000 1.010 178 Y HN 0.078 nan 8.280 nan 0.000 0.536 179 E N -0.296 119.995 120.200 0.152 0.000 2.072 179 E HA -0.177 4.173 4.350 0.000 0.000 0.190 179 E C 1.484 178.113 176.600 0.048 0.000 0.982 179 E CA 1.226 57.677 56.400 0.086 0.000 0.803 179 E CB -0.107 29.632 29.700 0.065 0.000 0.755 179 E HN 0.439 nan 8.360 nan 0.000 0.453 180 D N 1.238 121.656 120.400 0.030 0.000 2.097 180 D HA -0.154 4.486 4.640 0.000 0.000 0.195 180 D C 2.057 178.356 176.300 -0.001 0.000 0.989 180 D CA 1.071 55.075 54.000 0.008 0.000 0.827 180 D CB -0.215 40.582 40.800 -0.006 0.000 0.966 180 D HN 0.225 nan 8.370 nan 0.000 0.456 181 Q N 0.332 120.122 119.800 -0.016 0.000 2.181 181 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 181 Q C 2.229 178.232 176.000 0.005 0.000 0.980 181 Q CA 0.985 56.774 55.803 -0.023 0.000 0.862 181 Q CB -0.092 28.608 28.738 -0.063 0.000 0.905 181 Q HN 0.476 nan 8.270 nan 0.000 0.429 182 Q N 0.966 120.783 119.800 0.028 0.000 1.942 182 Q HA -0.159 4.181 4.340 0.000 0.000 0.203 182 Q C 2.062 178.075 176.000 0.022 0.000 0.987 182 Q CA 1.248 57.072 55.803 0.035 0.000 0.844 182 Q CB -0.138 28.632 28.738 0.052 0.000 0.911 182 Q HN 0.259 nan 8.270 nan 0.000 0.423 183 K N 0.853 121.265 120.400 0.020 0.000 2.089 183 K HA -0.291 4.029 4.320 0.000 0.000 0.210 183 K C 2.172 178.778 176.600 0.009 0.000 1.048 183 K CA 1.744 58.040 56.287 0.014 0.000 0.926 183 K CB -0.244 32.264 32.500 0.012 0.000 0.714 183 K HN 0.265 nan 8.250 nan 0.000 0.448 184 Q N 0.649 120.453 119.800 0.006 0.000 2.096 184 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 184 Q C 2.065 178.067 176.000 0.003 0.000 0.982 184 Q CA 1.107 56.911 55.803 0.001 0.000 0.850 184 Q CB 0.044 28.779 28.738 -0.005 0.000 0.901 184 Q HN 0.284 nan 8.270 nan 0.000 0.422 185 L N 0.569 121.795 121.223 0.006 0.000 2.240 185 L HA -0.065 4.275 4.340 0.000 0.000 0.211 185 L C 1.635 178.510 176.870 0.009 0.000 1.106 185 L CA 1.560 56.405 54.840 0.007 0.000 0.793 185 L CB -0.553 41.512 42.059 0.011 0.000 0.927 185 L HN 0.261 nan 8.230 nan 0.000 0.446 186 E N -0.116 120.090 120.200 0.010 0.000 2.208 186 E HA -0.176 4.174 4.350 0.000 0.000 0.193 186 E C 2.010 178.614 176.600 0.008 0.000 0.988 186 E CA 0.676 57.082 56.400 0.010 0.000 0.828 186 E CB 0.048 29.754 29.700 0.011 0.000 0.763 186 E HN 0.656 nan 8.360 nan 0.000 0.478 187 Q N 0.116 119.920 119.800 0.006 0.000 2.187 187 Q HA -0.035 4.305 4.340 0.000 0.000 0.199 187 Q C 2.209 178.212 176.000 0.004 0.000 0.957 187 Q CA 0.825 56.630 55.803 0.005 0.000 0.857 187 Q CB 0.242 28.982 28.738 0.004 0.000 0.929 187 Q HN 0.097 nan 8.270 nan 0.000 0.453 188 V N 0.897 120.814 119.914 0.005 0.000 2.667 188 V HA -0.172 3.949 4.120 0.000 0.000 0.252 188 V C 1.908 178.005 176.094 0.006 0.000 1.065 188 V CA 1.191 63.494 62.300 0.004 0.000 1.083 188 V CB -0.358 31.468 31.823 0.004 0.000 0.692 188 V HN 0.352 nan 8.190 nan 0.000 0.468 189 I N 0.188 120.762 120.570 0.007 0.000 3.001 189 I HA 0.045 4.215 4.170 0.000 0.000 0.268 189 I C 1.323 177.444 176.117 0.007 0.000 1.267 189 I CA 0.470 61.775 61.300 0.008 0.000 1.472 189 I CB -0.342 37.663 38.000 0.009 0.000 1.089 189 I HN 0.298 nan 8.210 nan 0.000 0.468 190 A N 0.000 122.823 122.820 0.005 0.000 0.000 190 A HA 0.000 4.320 4.320 0.000 0.000 0.000 190 A CA 0.000 52.040 52.037 0.005 0.000 0.000 190 A CB 0.000 19.003 19.000 0.004 0.000 0.000 190 A HN 0.000 nan 8.150 nan 0.000 0.000