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 3hus_1_A DATA FIRST_RESID 130 DATA SEQUENCE VQHIQLLQKN VRAQLVDMKR LEVDIDIKIR SCRGSCSRAL AREVDLKDYE DATA SEQUENCE DQQKQLEQVI A 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 130 V HA 0.000 nan 4.120 nan 0.000 0.244 130 V C 0.000 176.163 176.094 0.115 0.000 1.182 130 V CA 0.000 62.353 62.300 0.088 0.000 1.235 130 V CB 0.000 31.849 31.823 0.043 0.000 1.184 131 Q N -0.640 119.179 119.800 0.033 0.000 1.409 131 Q HA -0.222 4.118 4.340 -0.000 0.000 0.359 131 Q C 0.455 176.476 176.000 0.035 0.000 0.955 131 Q CA 1.891 57.671 55.803 -0.039 0.000 0.718 131 Q CB -1.295 27.334 28.738 -0.181 0.000 4.264 131 Q HN 1.625 nan 8.270 nan 0.000 0.586 132 H N -1.635 117.436 119.070 0.001 0.000 2.822 132 H HA -0.206 4.350 4.556 0.000 0.000 0.295 132 H C 0.693 176.023 175.328 0.002 0.000 1.151 132 H CA 1.329 57.377 56.048 0.002 0.000 1.151 132 H CB -1.726 28.037 29.762 0.001 0.000 1.343 132 H HN 0.404 nan 8.280 nan 0.000 0.382 133 I N -0.633 119.973 120.570 0.060 0.000 3.718 133 I HA -0.082 4.088 4.170 -0.000 0.000 0.297 133 I C 2.347 178.477 176.117 0.022 0.000 1.220 133 I CA 0.208 61.533 61.300 0.041 0.000 1.381 133 I CB -0.059 37.958 38.000 0.027 0.000 1.238 133 I HN 0.071 nan 8.210 nan 0.000 0.448 134 Q N 0.662 120.465 119.800 0.004 0.000 2.226 134 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 134 Q C 2.144 178.148 176.000 0.006 0.000 0.975 134 Q CA 1.299 57.101 55.803 -0.002 0.000 0.866 134 Q CB 0.019 28.746 28.738 -0.018 0.000 0.915 134 Q HN 0.377 nan 8.270 nan 0.000 0.440 135 L N -0.067 121.166 121.223 0.017 0.000 2.179 135 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 135 L C 1.802 178.691 176.870 0.031 0.000 1.096 135 L CA 1.163 56.020 54.840 0.029 0.000 0.779 135 L CB -0.014 42.077 42.059 0.053 0.000 0.922 135 L HN 0.161 nan 8.230 nan 0.000 0.443 136 L N -0.748 120.496 121.223 0.035 0.000 2.109 136 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 136 L C 2.624 179.507 176.870 0.022 0.000 1.086 136 L CA 1.413 56.271 54.840 0.029 0.000 0.760 136 L CB -0.381 41.697 42.059 0.032 0.000 0.910 136 L HN 0.474 nan 8.230 nan 0.000 0.437 137 Q N -0.236 119.575 119.800 0.018 0.000 2.297 137 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 137 Q C 1.992 178.001 176.000 0.015 0.000 0.962 137 Q CA 1.209 57.020 55.803 0.015 0.000 0.879 137 Q CB -0.244 28.500 28.738 0.011 0.000 0.947 137 Q HN 0.379 nan 8.270 nan 0.000 0.462 138 K N 0.477 120.886 120.400 0.015 0.000 2.167 138 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 138 K C 1.571 178.181 176.600 0.017 0.000 1.052 138 K CA 0.793 57.089 56.287 0.014 0.000 0.956 138 K CB 0.189 32.697 32.500 0.013 0.000 0.735 138 K HN 0.194 nan 8.250 nan 0.000 0.451 139 N N 0.802 119.513 118.700 0.019 0.000 2.171 139 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 139 N C 1.882 177.405 175.510 0.021 0.000 1.021 139 N CA 1.652 54.714 53.050 0.020 0.000 0.854 139 N CB -0.063 38.437 38.487 0.022 0.000 0.994 139 N HN 0.192 nan 8.380 nan 0.000 0.426 140 V N -0.388 119.539 119.914 0.021 0.000 2.809 140 V HA 0.025 4.145 4.120 -0.000 0.000 0.256 140 V C 2.305 178.416 176.094 0.029 0.000 1.080 140 V CA 1.122 63.437 62.300 0.024 0.000 1.102 140 V CB -0.545 31.290 31.823 0.019 0.000 0.705 140 V HN 0.123 nan 8.190 nan 0.000 0.475 141 R N 0.900 121.414 120.500 0.024 0.000 2.092 141 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 141 R C 2.239 178.554 176.300 0.026 0.000 1.119 141 R CA 1.499 57.614 56.100 0.025 0.000 0.970 141 R CB -0.443 29.868 30.300 0.019 0.000 0.864 141 R HN 0.577 nan 8.270 nan 0.000 0.440 142 A N 0.238 123.071 122.820 0.023 0.000 2.014 142 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 142 A C 1.920 179.519 177.584 0.025 0.000 1.163 142 A CA 0.860 52.910 52.037 0.020 0.000 0.652 142 A CB -0.167 18.843 19.000 0.017 0.000 0.808 142 A HN 0.411 nan 8.150 nan 0.000 0.449 143 Q N -0.781 119.038 119.800 0.033 0.000 2.123 143 Q HA 0.098 4.438 4.340 -0.000 0.000 0.196 143 Q C 1.972 178.013 176.000 0.069 0.000 0.958 143 Q CA 0.748 56.577 55.803 0.044 0.000 0.841 143 Q CB -0.108 28.655 28.738 0.042 0.000 0.915 143 Q HN 0.653 nan 8.270 nan 0.000 0.455 144 L N -0.144 121.126 121.223 0.078 0.000 2.141 144 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 144 L C 2.266 179.195 176.870 0.098 0.000 1.094 144 L CA 0.532 55.449 54.840 0.129 0.000 0.763 144 L CB -0.147 41.979 42.059 0.112 0.000 0.908 144 L HN 0.111 nan 8.230 nan 0.000 0.437 145 V N -0.713 119.228 119.914 0.046 0.000 2.871 145 V HA -0.205 3.915 4.120 -0.000 0.000 0.256 145 V C 1.822 177.908 176.094 -0.013 0.000 1.082 145 V CA 1.838 64.145 62.300 0.010 0.000 1.105 145 V CB 0.149 31.977 31.823 0.009 0.000 0.713 145 V HN 0.449 nan 8.190 nan 0.000 0.473 146 D N -1.100 119.302 120.400 0.003 0.000 2.201 146 D HA -0.056 4.584 4.640 -0.000 0.000 0.209 146 D C 2.068 178.355 176.300 -0.022 0.000 0.961 146 D CA 1.002 54.998 54.000 -0.007 0.000 0.861 146 D CB 0.027 40.832 40.800 0.009 0.000 0.997 146 D HN 0.223 nan 8.370 nan 0.000 0.486 147 M N 0.292 119.900 119.600 0.012 0.000 2.200 147 M HA -0.035 4.445 4.480 -0.000 0.000 0.265 147 M C 2.084 178.244 176.300 -0.234 0.000 1.066 147 M CA 0.954 56.270 55.300 0.027 0.000 1.127 147 M CB -0.601 32.142 32.600 0.238 0.000 1.379 147 M HN 0.056 nan 8.290 nan 0.000 0.420 148 K N 0.091 120.235 120.400 -0.426 0.000 2.097 148 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 148 K C 2.142 178.511 176.600 -0.385 0.000 1.050 148 K CA 1.157 56.972 56.287 -0.787 0.000 0.938 148 K CB 0.049 32.246 32.500 -0.506 0.000 0.718 148 K HN 0.142 nan 8.250 nan 0.000 0.442 149 R N 0.347 120.722 120.500 -0.207 0.000 2.092 149 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 149 R C 2.255 178.490 176.300 -0.107 0.000 1.119 149 R CA 0.869 56.894 56.100 -0.125 0.000 0.970 149 R CB -0.110 30.145 30.300 -0.075 0.000 0.864 149 R HN 0.153 nan 8.270 nan 0.000 0.440 150 L N 0.984 122.145 121.223 -0.104 0.000 2.156 150 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 150 L C 2.031 178.859 176.870 -0.071 0.000 1.095 150 L CA 1.750 56.551 54.840 -0.064 0.000 0.770 150 L CB -0.320 41.721 42.059 -0.031 0.000 0.914 150 L HN 0.134 nan 8.230 nan 0.000 0.439 151 E N -0.778 119.343 120.200 -0.131 0.000 2.077 151 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 151 E C 1.989 178.541 176.600 -0.080 0.000 0.989 151 E CA 1.905 58.242 56.400 -0.105 0.000 0.800 151 E CB -0.240 29.330 29.700 -0.217 0.000 0.746 151 E HN 0.338 nan 8.360 nan 0.000 0.452 152 V N 0.790 120.640 119.914 -0.105 0.000 2.453 152 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 152 V C 2.096 178.163 176.094 -0.045 0.000 1.048 152 V CA 1.849 64.108 62.300 -0.069 0.000 1.049 152 V CB -0.724 31.053 31.823 -0.076 0.000 0.672 152 V HN 0.323 nan 8.190 nan 0.000 0.457 153 D N 0.564 120.936 120.400 -0.047 0.000 2.123 153 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 153 D C 1.925 178.212 176.300 -0.021 0.000 0.992 153 D CA 1.600 55.581 54.000 -0.031 0.000 0.833 153 D CB -0.171 40.611 40.800 -0.031 0.000 0.954 153 D HN 0.438 nan 8.370 nan 0.000 0.455 154 I N -0.039 120.519 120.570 -0.020 0.000 2.315 154 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 154 I C 1.949 178.062 176.117 -0.007 0.000 1.117 154 I CA 1.104 62.399 61.300 -0.009 0.000 1.404 154 I CB -0.252 37.747 38.000 -0.003 0.000 1.071 154 I HN 0.039 nan 8.210 nan 0.000 0.419 155 D N 1.351 121.745 120.400 -0.010 0.000 2.144 155 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 155 D C 2.078 178.374 176.300 -0.007 0.000 0.984 155 D CA 1.391 55.387 54.000 -0.007 0.000 0.834 155 D CB 0.010 40.804 40.800 -0.009 0.000 0.955 155 D HN 0.301 nan 8.370 nan 0.000 0.465 156 I N -0.329 120.234 120.570 -0.011 0.000 2.617 156 I HA -0.085 4.085 4.170 -0.000 0.000 0.256 156 I C 2.053 178.166 176.117 -0.007 0.000 1.167 156 I CA 0.713 62.007 61.300 -0.010 0.000 1.469 156 I CB -0.019 37.973 38.000 -0.013 0.000 1.098 156 I HN -0.066 nan 8.210 nan 0.000 0.436 157 K N 0.405 120.801 120.400 -0.007 0.000 2.379 157 K HA 0.173 4.493 4.320 -0.000 0.000 0.194 157 K C 1.867 178.466 176.600 -0.003 0.000 1.031 157 K CA 0.488 56.772 56.287 -0.005 0.000 1.037 157 K CB 0.438 32.935 32.500 -0.006 0.000 0.824 157 K HN 0.295 nan 8.250 nan 0.000 0.516 158 I N 0.409 120.978 120.570 -0.002 0.000 2.296 158 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 158 I C 1.463 177.580 176.117 -0.000 0.000 1.087 158 I CA 0.510 61.810 61.300 -0.000 0.000 1.393 158 I CB -0.091 37.910 38.000 0.002 0.000 1.093 158 I HN 0.019 nan 8.210 nan 0.000 0.421 159 R N 1.713 122.213 120.500 -0.001 0.000 3.641 159 R HA 0.031 4.371 4.340 -0.000 0.000 0.189 159 R C -0.198 176.101 176.300 -0.001 0.000 1.706 159 R CA 0.342 56.442 56.100 -0.001 0.000 1.311 159 R CB -0.128 30.171 30.300 -0.001 0.000 1.330 159 R HN 0.270 nan 8.270 nan 0.000 0.727 160 S N -0.641 115.058 115.700 -0.001 0.000 2.208 160 S HA -0.004 4.466 4.470 -0.000 0.000 0.234 160 S C 0.417 175.016 174.600 -0.001 0.000 0.907 160 S CA -0.499 57.700 58.200 -0.002 0.000 1.616 160 S CB 0.206 63.404 63.200 -0.002 0.000 1.218 160 S HN 0.590 nan 8.310 nan 0.000 0.588 161 C N 1.738 121.038 119.300 -0.000 0.000 2.906 161 C HA 0.364 4.824 4.460 -0.000 0.000 0.274 161 C C 2.329 177.319 174.990 0.000 0.000 1.257 161 C CA -0.181 58.837 59.018 -0.000 0.000 1.695 161 C CB -1.033 26.707 27.740 0.000 0.000 1.958 161 C HN 0.554 nan 8.230 nan 0.000 0.619 162 R N 1.596 122.096 120.500 0.000 0.000 2.115 162 R HA -0.024 4.316 4.340 -0.000 0.000 0.226 162 R C 1.747 178.047 176.300 0.000 0.000 1.100 162 R CA 1.416 57.516 56.100 0.000 0.000 0.980 162 R CB -0.235 30.065 30.300 0.000 0.000 0.875 162 R HN 0.525 nan 8.270 nan 0.000 0.445 163 G N -1.570 107.229 108.800 -0.000 0.000 3.702 163 G HA2 0.144 4.104 3.960 -0.000 0.000 0.288 163 G HA3 0.144 4.104 3.960 -0.000 0.000 0.288 163 G C 0.053 174.953 174.900 -0.000 0.000 1.193 163 G CA -0.279 44.821 45.100 -0.000 0.000 0.952 163 G HN 0.201 nan 8.290 nan 0.000 0.544 164 S N -1.465 114.235 115.700 -0.000 0.000 3.102 164 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 164 S C 0.594 175.194 174.600 0.000 0.000 1.072 164 S CA 0.076 58.276 58.200 -0.000 0.000 0.946 164 S CB 0.532 63.732 63.200 -0.000 0.000 0.901 164 S HN 0.381 nan 8.310 nan 0.000 0.437 165 C N 2.010 121.310 119.300 0.000 0.000 2.668 165 C HA 0.630 5.090 4.460 -0.000 0.000 0.355 165 C C 2.319 177.310 174.990 0.001 0.000 1.277 165 C CA -0.194 58.825 59.018 0.001 0.000 1.787 165 C CB 1.221 28.961 27.740 0.001 0.000 2.233 165 C HN 0.614 nan 8.230 nan 0.000 0.495 166 S N 0.983 116.683 115.700 0.001 0.000 2.359 166 S HA -0.180 4.289 4.470 -0.000 0.000 0.223 166 S C 0.526 175.126 174.600 0.001 0.000 1.039 166 S CA 1.313 59.513 58.200 0.001 0.000 1.042 166 S CB -0.314 62.887 63.200 0.001 0.000 0.915 166 S HN 0.912 nan 8.310 nan 0.000 0.439 167 R N -0.078 120.423 120.500 0.001 0.000 2.710 167 R HA 0.767 5.107 4.340 -0.000 0.000 0.270 167 R C -1.517 174.784 176.300 0.002 0.000 1.021 167 R CA -0.671 55.430 56.100 0.002 0.000 0.889 167 R CB 1.305 31.606 30.300 0.002 0.000 1.243 167 R HN 0.191 nan 8.270 nan 0.000 0.464 168 A N 2.630 125.451 122.820 0.002 0.000 2.306 168 A HA 0.385 4.705 4.320 -0.000 0.000 0.314 168 A C -0.349 177.237 177.584 0.003 0.000 1.164 168 A CA -0.915 51.123 52.037 0.002 0.000 0.822 168 A CB 0.991 19.992 19.000 0.002 0.000 1.130 168 A HN 0.675 nan 8.150 nan 0.000 0.496 169 L N 3.045 124.270 121.223 0.004 0.000 2.530 169 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 169 L C 0.678 177.551 176.870 0.005 0.000 1.141 169 L CA 0.203 55.046 54.840 0.005 0.000 0.905 169 L CB -0.002 42.060 42.059 0.005 0.000 1.202 169 L HN 0.818 nan 8.230 nan 0.000 0.473 170 A N 8.086 130.909 122.820 0.005 0.000 2.451 170 A HA 0.465 4.784 4.320 -0.000 0.000 0.266 170 A C 0.288 177.876 177.584 0.007 0.000 1.119 170 A CA -0.286 51.754 52.037 0.006 0.000 0.786 170 A CB 0.093 19.096 19.000 0.005 0.000 1.061 170 A HN 0.869 nan 8.150 nan 0.000 0.503 171 R N 1.739 122.244 120.500 0.009 0.000 2.710 171 R HA 0.686 5.026 4.340 -0.000 0.000 0.270 171 R C -1.287 175.020 176.300 0.013 0.000 1.021 171 R CA -0.800 55.307 56.100 0.012 0.000 0.889 171 R CB 1.401 31.709 30.300 0.013 0.000 1.243 171 R HN 0.586 nan 8.270 nan 0.000 0.464 172 E N 1.577 121.787 120.200 0.017 0.000 2.199 172 E HA 0.336 4.686 4.350 -0.000 0.000 0.269 172 E C -0.948 175.668 176.600 0.027 0.000 0.899 172 E CA -1.053 55.358 56.400 0.018 0.000 0.772 172 E CB 2.320 32.030 29.700 0.017 0.000 1.155 172 E HN 0.413 nan 8.360 nan 0.000 0.408 173 V N 3.415 123.345 119.914 0.027 0.000 2.530 173 V HA 0.114 4.234 4.120 -0.000 0.000 0.282 173 V C -0.070 176.055 176.094 0.053 0.000 1.048 173 V CA -0.219 62.103 62.300 0.037 0.000 0.997 173 V CB 1.197 33.033 31.823 0.021 0.000 0.987 173 V HN 0.656 nan 8.190 nan 0.000 0.477 174 D N 3.975 124.428 120.400 0.089 0.000 2.477 174 D HA 0.392 5.032 4.640 -0.000 0.000 0.239 174 D C 0.431 176.845 176.300 0.192 0.000 1.102 174 D CA -0.176 53.891 54.000 0.111 0.000 0.901 174 D CB 1.131 41.989 40.800 0.096 0.000 1.026 174 D HN 0.432 nan 8.370 nan 0.000 0.515 175 L N 2.621 123.922 121.223 0.130 0.000 2.463 175 L HA 0.144 4.484 4.340 -0.000 0.000 0.219 175 L C 2.098 179.052 176.870 0.140 0.000 1.088 175 L CA 0.143 55.066 54.840 0.138 0.000 0.849 175 L CB 0.086 42.178 42.059 0.055 0.000 1.012 175 L HN 0.148 nan 8.230 nan 0.000 0.468 176 K N 0.815 121.270 120.400 0.093 0.000 2.097 176 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 176 K C 1.647 178.279 176.600 0.054 0.000 1.050 176 K CA 1.538 57.862 56.287 0.061 0.000 0.938 176 K CB -0.103 32.418 32.500 0.036 0.000 0.718 176 K HN 0.096 nan 8.250 nan 0.000 0.442 177 D N -1.327 119.099 120.400 0.042 0.000 2.144 177 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 177 D C 1.368 177.626 176.300 -0.069 0.000 0.978 177 D CA 1.100 55.076 54.000 -0.040 0.000 0.833 177 D CB -0.005 40.730 40.800 -0.108 0.000 0.961 177 D HN 0.279 nan 8.370 nan 0.000 0.470 178 Y N 0.867 121.168 120.300 0.001 0.000 2.200 178 Y HA -0.010 4.539 4.550 -0.000 0.000 0.290 178 Y C 2.371 178.272 175.900 0.001 0.000 1.137 178 Y CA 1.166 59.267 58.100 0.001 0.000 1.163 178 Y CB -0.085 38.375 38.460 0.001 0.000 0.988 178 Y HN 0.048 nan 8.280 nan 0.000 0.518 179 E N -0.265 120.029 120.200 0.157 0.000 2.107 179 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 179 E C 1.474 178.104 176.600 0.051 0.000 0.982 179 E CA 1.203 57.656 56.400 0.088 0.000 0.809 179 E CB -0.051 29.689 29.700 0.066 0.000 0.756 179 E HN 0.440 nan 8.360 nan 0.000 0.459 180 D N 0.561 120.982 120.400 0.035 0.000 2.183 180 D HA -0.114 4.526 4.640 -0.000 0.000 0.203 180 D C 1.796 178.099 176.300 0.006 0.000 0.969 180 D CA 0.873 54.882 54.000 0.014 0.000 0.842 180 D CB -0.040 40.762 40.800 0.004 0.000 0.957 180 D HN 0.198 nan 8.370 nan 0.000 0.484 181 Q N 0.030 119.829 119.800 -0.001 0.000 2.230 181 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 181 Q C 2.040 178.047 176.000 0.012 0.000 0.963 181 Q CA 0.653 56.450 55.803 -0.009 0.000 0.866 181 Q CB 0.111 28.823 28.738 -0.043 0.000 0.931 181 Q HN 0.387 nan 8.270 nan 0.000 0.452 182 Q N 0.358 120.177 119.800 0.033 0.000 2.123 182 Q HA -0.093 4.247 4.340 -0.000 0.000 0.199 182 Q C 1.667 177.682 176.000 0.024 0.000 0.966 182 Q CA 0.889 56.714 55.803 0.037 0.000 0.845 182 Q CB 0.182 28.952 28.738 0.053 0.000 0.907 182 Q HN 0.189 nan 8.270 nan 0.000 0.439 183 K N 0.432 120.845 120.400 0.021 0.000 2.217 183 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 183 K C 1.964 178.570 176.600 0.009 0.000 1.051 183 K CA 0.765 57.061 56.287 0.014 0.000 0.952 183 K CB 0.056 32.564 32.500 0.013 0.000 0.736 183 K HN 0.172 nan 8.250 nan 0.000 0.453 184 Q N 0.710 120.514 119.800 0.007 0.000 2.172 184 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 184 Q C 1.685 177.688 176.000 0.004 0.000 0.964 184 Q CA 0.845 56.649 55.803 0.003 0.000 0.855 184 Q CB 0.210 28.947 28.738 -0.002 0.000 0.918 184 Q HN 0.295 nan 8.270 nan 0.000 0.444 185 L N 0.362 121.589 121.223 0.007 0.000 2.492 185 L HA -0.027 4.313 4.340 -0.000 0.000 0.223 185 L C 1.833 178.708 176.870 0.008 0.000 1.132 185 L CA 0.195 55.039 54.840 0.008 0.000 0.850 185 L CB -0.020 42.045 42.059 0.012 0.000 0.966 185 L HN 0.166 nan 8.230 nan 0.000 0.454 186 E N 0.230 120.435 120.200 0.008 0.000 2.208 186 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 186 E C 1.891 178.494 176.600 0.005 0.000 0.988 186 E CA 0.863 57.267 56.400 0.007 0.000 0.828 186 E CB 0.057 29.762 29.700 0.008 0.000 0.763 186 E HN 0.615 nan 8.360 nan 0.000 0.478 187 Q N 0.198 120.001 119.800 0.005 0.000 2.245 187 Q HA -0.028 4.312 4.340 -0.000 0.000 0.201 187 Q C 2.260 178.262 176.000 0.003 0.000 0.955 187 Q CA 0.593 56.398 55.803 0.003 0.000 0.870 187 Q CB 0.270 29.010 28.738 0.002 0.000 0.945 187 Q HN 0.078 nan 8.270 nan 0.000 0.461 188 V N 1.184 121.100 119.914 0.003 0.000 2.323 188 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 188 V C 2.151 178.247 176.094 0.003 0.000 1.041 188 V CA 1.680 63.982 62.300 0.003 0.000 1.025 188 V CB -0.482 31.344 31.823 0.004 0.000 0.656 188 V HN 0.429 nan 8.190 nan 0.000 0.451 189 I N -0.028 120.544 120.570 0.004 0.000 2.546 189 I HA 0.230 4.400 4.170 -0.000 0.000 0.255 189 I C 1.223 177.341 176.117 0.002 0.000 1.163 189 I CA 1.161 62.463 61.300 0.003 0.000 1.457 189 I CB -0.723 37.280 38.000 0.004 0.000 1.092 189 I HN 0.120 nan 8.210 nan 0.000 0.434 190 A N 0.000 122.821 122.820 0.002 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 52.038 52.037 0.002 0.000 0.836 190 A CB 0.000 19.001 19.000 0.002 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486