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 1fzf_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIAKD 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.104 176.094 0.016 0.000 1.182 126 V CA 0.000 62.307 62.300 0.012 0.000 1.235 126 V CB 0.000 31.828 31.823 0.009 0.000 1.184 127 I N -1.909 118.671 120.570 0.017 0.000 3.585 127 I HA 0.500 4.670 4.170 0.000 0.000 0.325 127 I C 1.384 177.522 176.117 0.035 0.000 1.370 127 I CA 0.030 61.343 61.300 0.022 0.000 1.298 127 I CB 0.085 38.096 38.000 0.017 0.000 1.387 127 I HN 0.027 nan 8.210 nan 0.000 0.466 128 E N 1.870 122.097 120.200 0.044 0.000 2.333 128 E HA -0.121 4.229 4.350 0.000 0.000 0.198 128 E C 0.357 177.034 176.600 0.128 0.000 1.007 128 E CA 0.934 57.380 56.400 0.076 0.000 0.845 128 E CB 0.028 29.778 29.700 0.082 0.000 0.766 128 E HN 0.513 nan 8.360 nan 0.000 0.507 129 K N -0.025 120.422 120.400 0.078 0.000 3.045 129 K HA 0.202 4.522 4.320 0.000 0.000 0.214 129 K C 0.436 177.064 176.600 0.047 0.000 1.213 129 K CA -0.089 56.233 56.287 0.059 0.000 1.111 129 K CB 0.714 33.215 32.500 0.003 0.000 1.454 129 K HN -0.165 nan 8.250 nan 0.000 0.498 130 V N -0.488 119.466 119.914 0.067 0.000 3.442 130 V HA -0.081 4.039 4.120 0.000 0.000 0.205 130 V C 1.647 177.774 176.094 0.055 0.000 1.320 130 V CA 0.071 62.397 62.300 0.044 0.000 1.306 130 V CB 0.255 32.096 31.823 0.030 0.000 1.267 130 V HN 0.379 nan 8.190 nan 0.000 0.538 131 Q N 0.585 120.419 119.800 0.058 0.000 2.378 131 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 131 Q C 1.710 177.759 176.000 0.082 0.000 0.954 131 Q CA 1.854 57.684 55.803 0.047 0.000 0.901 131 Q CB -0.827 27.922 28.738 0.019 0.000 0.981 131 Q HN 0.867 nan 8.270 nan 0.000 0.483 132 H N -0.641 118.428 119.070 -0.001 0.000 2.462 132 H HA 0.052 4.608 4.556 0.000 0.000 0.292 132 H C 1.071 176.398 175.328 -0.001 0.000 1.049 132 H CA 0.702 56.749 56.048 -0.001 0.000 1.334 132 H CB 0.501 30.263 29.762 -0.001 0.000 1.404 132 H HN 0.163 nan 8.280 nan 0.000 0.544 133 I N 0.483 121.137 120.570 0.140 0.000 2.729 133 I HA -0.175 3.995 4.170 0.000 0.000 0.256 133 I C 2.473 178.618 176.117 0.047 0.000 1.115 133 I CA 0.714 62.048 61.300 0.056 0.000 1.446 133 I CB -0.354 37.652 38.000 0.011 0.000 1.176 133 I HN 0.371 nan 8.210 nan 0.000 0.446 134 Q N 0.097 119.923 119.800 0.043 0.000 2.376 134 Q HA -0.220 4.120 4.340 0.000 0.000 0.211 134 Q C 1.875 177.893 176.000 0.030 0.000 0.986 134 Q CA 1.559 57.379 55.803 0.029 0.000 0.886 134 Q CB -0.402 28.350 28.738 0.024 0.000 0.927 134 Q HN 0.421 nan 8.270 nan 0.000 0.457 135 L N 0.074 121.323 121.223 0.043 0.000 2.189 135 L HA 0.028 4.368 4.340 0.000 0.000 0.199 135 L C 2.051 178.946 176.870 0.041 0.000 1.074 135 L CA 0.803 55.666 54.840 0.038 0.000 0.783 135 L CB -0.589 41.492 42.059 0.037 0.000 0.955 135 L HN 0.331 nan 8.230 nan 0.000 0.460 136 L N 0.529 121.788 121.223 0.061 0.000 2.021 136 L HA -0.287 4.053 4.340 0.000 0.000 0.215 136 L C 2.492 179.377 176.870 0.026 0.000 1.074 136 L CA 2.762 57.631 54.840 0.049 0.000 0.760 136 L CB -1.076 41.012 42.059 0.048 0.000 0.889 136 L HN 0.722 nan 8.230 nan 0.000 0.433 137 Q N -0.423 119.389 119.800 0.020 0.000 2.124 137 Q HA -0.287 4.053 4.340 0.000 0.000 0.202 137 Q C 2.165 178.172 176.000 0.013 0.000 0.977 137 Q CA 1.859 57.669 55.803 0.011 0.000 0.850 137 Q CB -0.541 28.202 28.738 0.009 0.000 0.901 137 Q HN 0.484 nan 8.270 nan 0.000 0.429 138 K N 0.477 120.887 120.400 0.016 0.000 2.148 138 K HA -0.107 4.213 4.320 0.000 0.000 0.204 138 K C 1.410 178.020 176.600 0.015 0.000 1.050 138 K CA 1.241 57.537 56.287 0.015 0.000 0.942 138 K CB 0.116 32.625 32.500 0.015 0.000 0.724 138 K HN 0.214 nan 8.250 nan 0.000 0.446 139 N N 0.473 119.184 118.700 0.018 0.000 2.354 139 N HA -0.112 4.628 4.740 0.000 0.000 0.179 139 N C 1.719 177.238 175.510 0.015 0.000 1.021 139 N CA 1.317 54.377 53.050 0.017 0.000 0.887 139 N CB 0.042 38.542 38.487 0.021 0.000 0.974 139 N HN 0.223 nan 8.380 nan 0.000 0.437 140 V N -0.759 119.162 119.914 0.012 0.000 2.591 140 V HA 0.063 4.183 4.120 0.000 0.000 0.249 140 V C 2.324 178.424 176.094 0.010 0.000 1.053 140 V CA 0.958 63.262 62.300 0.007 0.000 1.068 140 V CB -0.499 31.323 31.823 -0.001 0.000 0.689 140 V HN 0.063 nan 8.190 nan 0.000 0.462 141 R N 1.070 121.577 120.500 0.013 0.000 2.091 141 R HA -0.115 4.225 4.340 0.000 0.000 0.238 141 R C 2.285 178.599 176.300 0.024 0.000 1.136 141 R CA 1.903 58.013 56.100 0.017 0.000 0.959 141 R CB -0.621 29.689 30.300 0.016 0.000 0.856 141 R HN 0.587 nan 8.270 nan 0.000 0.437 142 A N 0.526 123.358 122.820 0.021 0.000 1.898 142 A HA -0.236 4.084 4.320 0.000 0.000 0.216 142 A C 2.070 179.671 177.584 0.028 0.000 1.181 142 A CA 1.522 53.573 52.037 0.023 0.000 0.620 142 A CB -0.609 18.402 19.000 0.018 0.000 0.819 142 A HN 0.531 nan 8.150 nan 0.000 0.442 143 Q N -0.047 119.768 119.800 0.025 0.000 2.077 143 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 143 Q C 1.887 177.913 176.000 0.044 0.000 0.989 143 Q CA 1.949 57.768 55.803 0.027 0.000 0.853 143 Q CB -0.434 28.313 28.738 0.015 0.000 0.907 143 Q HN 0.662 nan 8.270 nan 0.000 0.418 144 L N -0.681 120.570 121.223 0.046 0.000 2.012 144 L HA -0.209 4.131 4.340 0.000 0.000 0.210 144 L C 2.363 179.312 176.870 0.130 0.000 1.073 144 L CA 1.137 56.028 54.840 0.085 0.000 0.748 144 L CB -0.638 41.461 42.059 0.067 0.000 0.891 144 L HN 0.187 nan 8.230 nan 0.000 0.431 145 V N -0.017 119.946 119.914 0.082 0.000 2.233 145 V HA -0.316 3.804 4.120 0.000 0.000 0.247 145 V C 2.133 178.262 176.094 0.058 0.000 1.050 145 V CA 2.121 64.460 62.300 0.065 0.000 1.010 145 V CB -0.626 31.221 31.823 0.039 0.000 0.637 145 V HN 0.467 nan 8.190 nan 0.000 0.444 146 D N -0.729 119.701 120.400 0.049 0.000 2.228 146 D HA -0.221 4.419 4.640 0.000 0.000 0.203 146 D C 1.920 178.254 176.300 0.057 0.000 0.988 146 D CA 1.461 55.486 54.000 0.041 0.000 0.864 146 D CB -0.197 40.624 40.800 0.034 0.000 0.928 146 D HN 0.371 nan 8.370 nan 0.000 0.469 147 M N 0.605 120.263 119.600 0.097 0.000 2.134 147 M HA -0.034 4.446 4.480 0.000 0.000 0.262 147 M C 1.943 178.351 176.300 0.180 0.000 1.076 147 M CA 1.381 56.773 55.300 0.154 0.000 1.143 147 M CB -0.112 32.604 32.600 0.194 0.000 1.346 147 M HN -0.243 nan 8.290 nan 0.000 0.421 148 K N -0.476 120.037 120.400 0.188 0.000 2.009 148 K HA -0.200 4.120 4.320 0.000 0.000 0.210 148 K C 2.084 178.602 176.600 -0.138 0.000 1.049 148 K CA 1.805 58.018 56.287 -0.123 0.000 0.929 148 K CB -0.128 32.331 32.500 -0.067 0.000 0.714 148 K HN 0.287 nan 8.250 nan 0.000 0.440 149 R N 0.244 120.716 120.500 -0.046 0.000 2.127 149 R HA -0.150 4.190 4.340 0.000 0.000 0.238 149 R C 2.365 178.645 176.300 -0.033 0.000 1.134 149 R CA 1.173 57.248 56.100 -0.042 0.000 0.975 149 R CB -0.356 29.935 30.300 -0.015 0.000 0.865 149 R HN 0.201 nan 8.270 nan 0.000 0.447 150 L N 1.323 122.541 121.223 -0.008 0.000 2.027 150 L HA -0.151 4.189 4.340 0.000 0.000 0.206 150 L C 2.217 179.082 176.870 -0.009 0.000 1.074 150 L CA 1.847 56.689 54.840 0.003 0.000 0.745 150 L CB -0.502 41.575 42.059 0.029 0.000 0.898 150 L HN 0.120 nan 8.230 nan 0.000 0.433 151 E N -1.086 119.101 120.200 -0.022 0.000 2.085 151 E HA -0.207 4.143 4.350 0.000 0.000 0.194 151 E C 2.039 178.601 176.600 -0.063 0.000 0.994 151 E CA 1.852 58.230 56.400 -0.037 0.000 0.801 151 E CB -0.039 29.613 29.700 -0.080 0.000 0.743 151 E HN 0.385 nan 8.360 nan 0.000 0.453 152 V N 1.123 120.980 119.914 -0.094 0.000 2.261 152 V HA -0.261 3.859 4.120 0.000 0.000 0.246 152 V C 2.160 178.227 176.094 -0.045 0.000 1.047 152 V CA 2.180 64.433 62.300 -0.078 0.000 1.015 152 V CB -0.738 31.032 31.823 -0.087 0.000 0.642 152 V HN 0.389 nan 8.190 nan 0.000 0.446 153 D N 0.114 120.493 120.400 -0.035 0.000 2.116 153 D HA -0.200 4.440 4.640 0.000 0.000 0.193 153 D C 1.943 178.233 176.300 -0.016 0.000 0.998 153 D CA 1.800 55.787 54.000 -0.021 0.000 0.836 153 D CB -0.195 40.597 40.800 -0.013 0.000 0.951 153 D HN 0.449 nan 8.370 nan 0.000 0.449 154 I N 0.014 120.576 120.570 -0.014 0.000 2.179 154 I HA -0.218 3.952 4.170 0.000 0.000 0.242 154 I C 2.120 178.231 176.117 -0.010 0.000 1.088 154 I CA 1.508 62.803 61.300 -0.007 0.000 1.357 154 I CB -0.412 37.588 38.000 -0.000 0.000 1.051 154 I HN 0.094 nan 8.210 nan 0.000 0.409 155 D N 1.296 121.686 120.400 -0.017 0.000 2.133 155 D HA -0.218 4.422 4.640 0.000 0.000 0.195 155 D C 2.094 178.385 176.300 -0.016 0.000 0.997 155 D CA 1.633 55.622 54.000 -0.018 0.000 0.840 155 D CB -0.019 40.763 40.800 -0.030 0.000 0.947 155 D HN 0.332 nan 8.370 nan 0.000 0.452 156 I N -0.219 120.340 120.570 -0.018 0.000 2.233 156 I HA -0.170 4.000 4.170 0.000 0.000 0.243 156 I C 2.338 178.449 176.117 -0.010 0.000 1.093 156 I CA 0.685 61.976 61.300 -0.015 0.000 1.380 156 I CB -0.228 37.762 38.000 -0.017 0.000 1.067 156 I HN -0.024 nan 8.210 nan 0.000 0.413 157 K N 0.862 121.257 120.400 -0.009 0.000 2.147 157 K HA -0.086 4.234 4.320 0.000 0.000 0.205 157 K C 2.006 178.603 176.600 -0.004 0.000 1.049 157 K CA 1.356 57.640 56.287 -0.006 0.000 0.936 157 K CB -0.318 32.179 32.500 -0.004 0.000 0.722 157 K HN 0.396 nan 8.250 nan 0.000 0.446 158 I N 0.308 120.876 120.570 -0.004 0.000 2.202 158 I HA -0.239 3.931 4.170 0.000 0.000 0.242 158 I C 2.718 178.833 176.117 -0.003 0.000 1.091 158 I CA 0.940 62.239 61.300 -0.003 0.000 1.368 158 I CB -0.240 37.759 38.000 -0.002 0.000 1.058 158 I HN 0.160 nan 8.210 nan 0.000 0.410 159 R N 1.065 121.562 120.500 -0.005 0.000 2.105 159 R HA -0.173 4.167 4.340 0.000 0.000 0.239 159 R C 2.394 178.692 176.300 -0.004 0.000 1.135 159 R CA 1.788 57.886 56.100 -0.005 0.000 0.967 159 R CB -0.138 30.158 30.300 -0.007 0.000 0.861 159 R HN 0.432 nan 8.270 nan 0.000 0.442 160 S N -1.272 114.425 115.700 -0.004 0.000 2.547 160 S HA -0.096 4.374 4.470 0.000 0.000 0.235 160 S C 1.684 176.282 174.600 -0.003 0.000 0.980 160 S CA 0.824 59.022 58.200 -0.004 0.000 0.941 160 S CB -0.325 62.872 63.200 -0.004 0.000 0.763 160 S HN 0.425 nan 8.310 nan 0.000 0.532 161 C N 0.768 120.066 119.300 -0.002 0.000 2.673 161 C HA 0.375 4.835 4.460 0.000 0.000 0.264 161 C C 2.610 177.599 174.990 -0.001 0.000 1.304 161 C CA -0.265 58.752 59.018 -0.001 0.000 1.727 161 C CB -1.289 26.451 27.740 -0.001 0.000 1.932 161 C HN 0.690 nan 8.230 nan 0.000 0.563 162 R N 1.413 121.912 120.500 -0.002 0.000 2.105 162 R HA -0.119 4.221 4.340 0.000 0.000 0.239 162 R C 1.914 178.213 176.300 -0.001 0.000 1.135 162 R CA 1.777 57.877 56.100 -0.001 0.000 0.967 162 R CB -0.412 29.887 30.300 -0.002 0.000 0.861 162 R HN 0.549 nan 8.270 nan 0.000 0.442 163 G N -1.897 106.902 108.800 -0.002 0.000 3.181 163 G HA2 0.031 3.991 3.960 0.000 0.000 0.219 163 G HA3 0.031 3.991 3.960 0.000 0.000 0.219 163 G C 0.482 175.381 174.900 -0.001 0.000 1.182 163 G CA 0.022 45.121 45.100 -0.001 0.000 0.791 163 G HN 0.263 nan 8.290 nan 0.000 0.537 164 S N -1.394 114.306 115.700 -0.001 0.000 3.019 164 S HA 0.126 4.596 4.470 0.000 0.000 0.258 164 S C 0.790 175.390 174.600 -0.000 0.000 1.082 164 S CA -0.084 58.115 58.200 -0.001 0.000 0.836 164 S CB 0.415 63.614 63.200 -0.001 0.000 0.834 164 S HN 0.348 nan 8.310 nan 0.000 0.457 165 C N 2.780 122.080 119.300 -0.000 0.000 2.335 165 C HA 0.496 4.956 4.460 0.000 0.000 0.363 165 C C 2.396 177.386 174.990 0.000 0.000 1.198 165 C CA -0.203 58.815 59.018 -0.000 0.000 2.279 165 C CB 1.034 28.774 27.740 0.000 0.000 2.334 165 C HN 0.672 nan 8.230 nan 0.000 0.559 166 S N 0.617 116.317 115.700 0.000 0.000 2.423 166 S HA -0.197 4.273 4.470 0.000 0.000 0.238 166 S C 0.476 175.076 174.600 0.000 0.000 1.028 166 S CA 1.540 59.740 58.200 0.000 0.000 1.000 166 S CB -0.376 62.824 63.200 0.000 0.000 0.797 166 S HN 0.949 nan 8.310 nan 0.000 0.487 167 R N -1.081 119.419 120.500 0.000 0.000 2.765 167 R HA 0.670 5.010 4.340 0.000 0.000 0.277 167 R C -1.985 174.315 176.300 0.000 0.000 1.028 167 R CA -0.512 55.588 56.100 0.000 0.000 0.860 167 R CB 0.478 30.779 30.300 0.000 0.000 1.270 167 R HN 0.249 nan 8.270 nan 0.000 0.484 168 A N 1.813 124.633 122.820 0.000 0.000 2.355 168 A HA 0.608 4.928 4.320 0.000 0.000 0.317 168 A C -0.963 176.622 177.584 0.001 0.000 1.094 168 A CA -0.844 51.193 52.037 0.000 0.000 0.764 168 A CB 1.406 20.406 19.000 -0.001 0.000 1.230 168 A HN 0.727 nan 8.150 nan 0.000 0.448 169 L N 2.574 123.798 121.223 0.001 0.000 2.559 169 L HA 0.424 4.764 4.340 0.000 0.000 0.274 169 L C 0.649 177.520 176.870 0.002 0.000 1.205 169 L CA 0.638 55.480 54.840 0.002 0.000 0.907 169 L CB 0.314 42.375 42.059 0.003 0.000 1.153 169 L HN 0.841 nan 8.230 nan 0.000 0.490 170 A N 7.049 129.870 122.820 0.002 0.000 2.366 170 A HA 0.751 5.071 4.320 0.000 0.000 0.272 170 A C -0.233 177.352 177.584 0.003 0.000 1.135 170 A CA -0.409 51.629 52.037 0.002 0.000 0.804 170 A CB 0.194 19.195 19.000 0.002 0.000 1.064 170 A HN 0.878 nan 8.150 nan 0.000 0.499 171 R N 1.250 121.751 120.500 0.002 0.000 2.604 171 R HA 0.584 4.924 4.340 0.000 0.000 0.261 171 R C -1.578 174.724 176.300 0.002 0.000 1.080 171 R CA -0.800 55.303 56.100 0.004 0.000 0.917 171 R CB 1.067 31.371 30.300 0.006 0.000 1.252 171 R HN 0.471 nan 8.270 nan 0.000 0.456 172 E N 1.829 122.032 120.200 0.005 0.000 2.179 172 E HA 0.324 4.674 4.350 0.000 0.000 0.275 172 E C -1.132 175.471 176.600 0.006 0.000 0.945 172 E CA -0.902 55.500 56.400 0.003 0.000 0.792 172 E CB 2.147 31.851 29.700 0.006 0.000 1.125 172 E HN 0.455 nan 8.360 nan 0.000 0.397 173 V N 4.447 124.358 119.914 -0.005 0.000 2.427 173 V HA 0.084 4.204 4.120 0.000 0.000 0.268 173 V C -0.062 176.035 176.094 0.006 0.000 1.046 173 V CA -0.251 62.043 62.300 -0.010 0.000 0.970 173 V CB 1.132 32.923 31.823 -0.052 0.000 1.001 173 V HN 0.669 nan 8.190 nan 0.000 0.476 174 D N 4.757 125.186 120.400 0.048 0.000 2.619 174 D HA 0.133 4.773 4.640 0.000 0.000 0.224 174 D C 1.289 177.670 176.300 0.136 0.000 1.133 174 D CA -0.213 53.835 54.000 0.080 0.000 1.017 174 D CB 0.297 41.152 40.800 0.092 0.000 1.077 174 D HN 0.577 nan 8.370 nan 0.000 0.503 175 L N -0.342 120.908 121.223 0.044 0.000 2.465 175 L HA 0.131 4.471 4.340 0.000 0.000 0.224 175 L C 1.848 178.789 176.870 0.118 0.000 1.145 175 L CA 0.520 55.364 54.840 0.006 0.000 0.834 175 L CB -0.195 41.808 42.059 -0.093 0.000 0.944 175 L HN -0.020 nan 8.230 nan 0.000 0.451 176 K N 1.372 121.831 120.400 0.099 0.000 2.103 176 K HA -0.175 4.145 4.320 0.000 0.000 0.204 176 K C 1.651 178.315 176.600 0.106 0.000 1.052 176 K CA 1.728 58.066 56.287 0.083 0.000 0.945 176 K CB -0.381 32.149 32.500 0.050 0.000 0.722 176 K HN 0.426 nan 8.250 nan 0.000 0.443 177 D N -1.221 119.255 120.400 0.127 0.000 2.158 177 D HA -0.198 4.442 4.640 0.000 0.000 0.197 177 D C 1.349 177.686 176.300 0.062 0.000 0.995 177 D CA 1.324 55.371 54.000 0.078 0.000 0.846 177 D CB -0.015 40.829 40.800 0.073 0.000 0.941 177 D HN 0.274 nan 8.370 nan 0.000 0.456 178 Y N 0.946 121.246 120.300 0.000 0.000 2.153 178 Y HA -0.018 4.532 4.550 0.000 0.000 0.289 178 Y C 2.458 178.358 175.900 0.000 0.000 1.127 178 Y CA 1.280 59.380 58.100 0.000 0.000 1.131 178 Y CB -0.411 38.049 38.460 0.001 0.000 0.995 178 Y HN 0.027 nan 8.280 nan 0.000 0.505 179 E N 0.019 120.325 120.200 0.177 0.000 2.049 179 E HA -0.256 4.094 4.350 0.000 0.000 0.198 179 E C 1.686 178.319 176.600 0.055 0.000 1.007 179 E CA 1.687 58.143 56.400 0.093 0.000 0.809 179 E CB -0.244 29.496 29.700 0.067 0.000 0.749 179 E HN 0.441 nan 8.360 nan 0.000 0.450 180 D N 0.376 120.802 120.400 0.044 0.000 2.149 180 D HA -0.147 4.493 4.640 0.000 0.000 0.198 180 D C 1.905 178.209 176.300 0.006 0.000 0.990 180 D CA 1.009 55.021 54.000 0.020 0.000 0.839 180 D CB -0.153 40.655 40.800 0.015 0.000 0.948 180 D HN 0.194 nan 8.370 nan 0.000 0.460 181 Q N -0.252 119.545 119.800 -0.006 0.000 2.230 181 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 181 Q C 2.075 178.066 176.000 -0.017 0.000 0.963 181 Q CA 0.773 56.556 55.803 -0.032 0.000 0.866 181 Q CB 0.018 28.702 28.738 -0.089 0.000 0.931 181 Q HN 0.550 nan 8.270 nan 0.000 0.452 182 Q N -0.166 119.640 119.800 0.010 0.000 2.398 182 Q HA -0.019 4.321 4.340 0.000 0.000 0.204 182 Q C 1.235 177.245 176.000 0.016 0.000 0.932 182 Q CA 0.605 56.420 55.803 0.020 0.000 0.916 182 Q CB 0.083 28.850 28.738 0.049 0.000 1.024 182 Q HN 0.135 nan 8.270 nan 0.000 0.504 183 K N 0.974 121.383 120.400 0.015 0.000 2.186 183 K HA -0.074 4.246 4.320 0.000 0.000 0.202 183 K C 2.014 178.617 176.600 0.005 0.000 1.052 183 K CA 0.982 57.276 56.287 0.012 0.000 0.965 183 K CB 0.113 32.621 32.500 0.013 0.000 0.746 183 K HN 0.208 nan 8.250 nan 0.000 0.457 184 Q N 0.745 120.545 119.800 0.001 0.000 2.369 184 Q HA -0.089 4.251 4.340 0.000 0.000 0.206 184 Q C 1.808 177.806 176.000 -0.004 0.000 0.963 184 Q CA 0.591 56.392 55.803 -0.003 0.000 0.894 184 Q CB 0.216 28.949 28.738 -0.009 0.000 0.965 184 Q HN 0.181 nan 8.270 nan 0.000 0.475 185 L N 0.419 121.641 121.223 -0.002 0.000 2.102 185 L HA -0.020 4.320 4.340 0.000 0.000 0.202 185 L C 1.805 178.676 176.870 0.002 0.000 1.076 185 L CA 1.582 56.422 54.840 -0.002 0.000 0.761 185 L CB -0.121 41.938 42.059 -0.001 0.000 0.921 185 L HN 0.063 nan 8.230 nan 0.000 0.444 186 E N -0.290 119.913 120.200 0.005 0.000 2.268 186 E HA -0.263 4.087 4.350 0.000 0.000 0.195 186 E C 1.922 178.524 176.600 0.004 0.000 0.995 186 E CA 0.745 57.149 56.400 0.006 0.000 0.836 186 E CB -0.178 29.526 29.700 0.008 0.000 0.763 186 E HN 0.668 nan 8.360 nan 0.000 0.491 187 Q N 0.775 120.577 119.800 0.003 0.000 2.226 187 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 187 Q C 1.956 177.956 176.000 0.001 0.000 0.975 187 Q CA 0.948 56.752 55.803 0.002 0.000 0.866 187 Q CB 0.291 29.029 28.738 0.000 0.000 0.915 187 Q HN 0.109 nan 8.270 nan 0.000 0.440 188 V N 0.828 120.742 119.914 0.000 0.000 2.346 188 V HA -0.120 4.000 4.120 0.000 0.000 0.244 188 V C 1.374 177.469 176.094 0.002 0.000 1.037 188 V CA 0.757 63.057 62.300 -0.000 0.000 1.029 188 V CB -0.192 31.631 31.823 -0.001 0.000 0.663 188 V HN 0.286 nan 8.190 nan 0.000 0.454 189 I N 1.209 121.781 120.570 0.003 0.000 2.705 189 I HA 0.134 4.304 4.170 0.000 0.000 0.291 189 I C 0.810 176.929 176.117 0.004 0.000 1.146 189 I CA 0.922 62.225 61.300 0.004 0.000 1.383 189 I CB -0.097 37.906 38.000 0.005 0.000 1.454 189 I HN 0.321 nan 8.210 nan 0.000 0.581 190 A N 4.755 127.577 122.820 0.004 0.000 2.264 190 A HA 0.031 4.351 4.320 0.000 0.000 0.150 190 A C 1.643 179.229 177.584 0.003 0.000 1.931 190 A CA -0.386 51.653 52.037 0.003 0.000 1.453 190 A CB 0.047 19.049 19.000 0.003 0.000 1.599 190 A HN 0.384 nan 8.150 nan 0.000 0.338 191 K N 1.499 121.900 120.400 0.003 0.000 1.993 191 K HA 0.040 4.360 4.320 0.000 0.000 0.220 191 K C 0.026 176.629 176.600 0.004 0.000 1.014 191 K CA 1.224 57.513 56.287 0.003 0.000 1.028 191 K CB -0.981 31.521 32.500 0.003 0.000 0.862 191 K HN 0.450 nan 8.250 nan 0.000 0.446 192 D N 0.000 120.403 120.400 0.005 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.004 54.000 0.006 0.000 0.868 192 D CB 0.000 40.805 40.800 0.008 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683