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 2oyh_1_A DATA FIRST_RESID 127 DATA SEQUENCE IEKVQHIQLL QKNVRAQLVD MKRLEVDIDI KIRSCRGSCS RALAREVDLK DATA SEQUENCE DYEDQQKQLE QVIA 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 127 I HA 0.000 nan 4.170 nan 0.000 0.288 127 I C 0.000 176.087 176.117 -0.050 0.000 1.063 127 I CA 0.000 61.282 61.300 -0.029 0.000 1.566 127 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 128 E N 2.527 122.706 120.200 -0.034 0.000 2.013 128 E HA -0.286 4.067 4.350 0.005 0.000 0.202 128 E C 1.189 177.764 176.600 -0.042 0.000 1.018 128 E CA 2.368 58.744 56.400 -0.041 0.000 0.834 128 E CB -0.606 29.104 29.700 0.018 0.000 0.770 128 E HN 0.733 nan 8.360 nan 0.000 0.459 129 K N 0.689 121.120 120.400 0.052 0.000 2.432 129 K HA 0.137 4.460 4.320 0.005 0.000 0.196 129 K C 2.062 178.697 176.600 0.059 0.000 1.038 129 K CA 0.788 57.149 56.287 0.122 0.000 0.986 129 K CB 0.092 32.655 32.500 0.104 0.000 0.782 129 K HN -0.005 nan 8.250 nan 0.000 0.485 130 V N 1.722 121.639 119.914 0.005 0.000 3.041 130 V HA -0.114 4.009 4.120 0.005 0.000 0.260 130 V C 2.062 178.141 176.094 -0.024 0.000 1.105 130 V CA 1.326 63.625 62.300 -0.003 0.000 1.125 130 V CB -0.331 31.486 31.823 -0.010 0.000 0.730 130 V HN 0.381 nan 8.190 nan 0.000 0.479 131 Q N -1.299 118.451 119.800 -0.083 0.000 2.204 131 Q HA -0.049 4.294 4.340 0.005 0.000 0.198 131 Q C 2.242 178.186 176.000 -0.093 0.000 0.946 131 Q CA 0.738 56.470 55.803 -0.119 0.000 0.859 131 Q CB -0.026 28.591 28.738 -0.202 0.000 0.946 131 Q HN 0.661 nan 8.270 nan 0.000 0.474 132 H N 0.295 119.366 119.070 0.002 0.000 2.421 132 H HA -0.110 4.450 4.556 0.007 0.000 0.298 132 H C 1.994 177.324 175.328 0.003 0.000 1.087 132 H CA 1.032 57.082 56.048 0.002 0.000 1.330 132 H CB 0.066 29.829 29.762 0.002 0.000 1.388 132 H HN 0.176 nan 8.280 nan 0.000 0.526 133 I N 1.257 121.896 120.570 0.116 0.000 2.617 133 I HA -0.165 4.008 4.170 0.005 0.000 0.256 133 I C 2.169 178.310 176.117 0.040 0.000 1.167 133 I CA 0.996 62.336 61.300 0.066 0.000 1.469 133 I CB -0.201 37.828 38.000 0.048 0.000 1.098 133 I HN 0.112 nan 8.210 nan 0.000 0.436 134 Q N -0.506 119.310 119.800 0.026 0.000 2.084 134 Q HA -0.209 4.134 4.340 0.005 0.000 0.202 134 Q C 2.191 178.203 176.000 0.020 0.000 0.978 134 Q CA 1.639 57.451 55.803 0.014 0.000 0.844 134 Q CB -0.355 28.382 28.738 -0.002 0.000 0.898 134 Q HN 0.428 nan 8.270 nan 0.000 0.426 135 L N 0.670 121.910 121.223 0.029 0.000 2.046 135 L HA -0.142 4.201 4.340 0.005 0.000 0.208 135 L C 1.934 178.825 176.870 0.035 0.000 1.077 135 L CA 1.530 56.390 54.840 0.034 0.000 0.747 135 L CB -0.340 41.750 42.059 0.052 0.000 0.896 135 L HN 0.199 nan 8.230 nan 0.000 0.432 136 L N -1.141 120.107 121.223 0.042 0.000 2.201 136 L HA -0.207 4.136 4.340 0.005 0.000 0.212 136 L C 2.486 179.371 176.870 0.025 0.000 1.105 136 L CA 1.000 55.860 54.840 0.033 0.000 0.775 136 L CB -0.421 41.658 42.059 0.034 0.000 0.913 136 L HN 0.444 nan 8.230 nan 0.000 0.440 137 Q N -0.142 119.672 119.800 0.024 0.000 2.187 137 Q HA -0.147 4.196 4.340 0.005 0.000 0.199 137 Q C 2.012 178.023 176.000 0.018 0.000 0.957 137 Q CA 0.996 56.811 55.803 0.019 0.000 0.857 137 Q CB 0.065 28.813 28.738 0.017 0.000 0.929 137 Q HN 0.474 nan 8.270 nan 0.000 0.453 138 K N 0.310 120.721 120.400 0.018 0.000 2.228 138 K HA 0.001 4.324 4.320 0.005 0.000 0.202 138 K C 1.590 178.200 176.600 0.017 0.000 1.051 138 K CA 0.720 57.016 56.287 0.015 0.000 0.960 138 K CB 0.128 32.636 32.500 0.013 0.000 0.743 138 K HN 0.135 nan 8.250 nan 0.000 0.458 139 N N 0.569 119.280 118.700 0.019 0.000 2.251 139 N HA -0.071 4.672 4.740 0.005 0.000 0.181 139 N C 1.868 177.391 175.510 0.021 0.000 1.019 139 N CA 0.859 53.921 53.050 0.020 0.000 0.862 139 N CB -0.075 38.424 38.487 0.021 0.000 0.992 139 N HN -0.081 nan 8.380 nan 0.000 0.429 140 V N 1.695 121.622 119.914 0.023 0.000 2.515 140 V HA -0.123 4.000 4.120 0.005 0.000 0.250 140 V C 2.493 178.604 176.094 0.030 0.000 1.058 140 V CA 1.230 63.546 62.300 0.026 0.000 1.064 140 V CB -0.412 31.425 31.823 0.023 0.000 0.675 140 V HN 0.263 nan 8.190 nan 0.000 0.461 141 R N 0.303 120.818 120.500 0.025 0.000 2.115 141 R HA -0.068 4.275 4.340 0.005 0.000 0.226 141 R C 2.124 178.438 176.300 0.024 0.000 1.100 141 R CA 1.426 57.541 56.100 0.025 0.000 0.980 141 R CB -0.254 30.058 30.300 0.019 0.000 0.875 141 R HN 0.474 nan 8.270 nan 0.000 0.445 142 A N 0.126 122.958 122.820 0.020 0.000 1.935 142 A HA -0.093 4.230 4.320 0.005 0.000 0.214 142 A C 1.959 179.553 177.584 0.017 0.000 1.178 142 A CA 0.778 52.824 52.037 0.015 0.000 0.640 142 A CB -0.281 18.726 19.000 0.012 0.000 0.825 142 A HN 0.447 nan 8.150 nan 0.000 0.447 143 Q N -0.707 119.108 119.800 0.025 0.000 2.297 143 Q HA 0.057 4.401 4.340 0.005 0.000 0.204 143 Q C 1.818 177.848 176.000 0.051 0.000 0.962 143 Q CA 0.594 56.416 55.803 0.032 0.000 0.879 143 Q CB -0.102 28.656 28.738 0.035 0.000 0.947 143 Q HN 0.683 nan 8.270 nan 0.000 0.462 144 L N -0.719 120.540 121.223 0.060 0.000 2.131 144 L HA -0.130 4.213 4.340 0.005 0.000 0.206 144 L C 2.079 178.981 176.870 0.054 0.000 1.087 144 L CA 0.531 55.433 54.840 0.103 0.000 0.767 144 L CB 0.034 42.154 42.059 0.102 0.000 0.917 144 L HN 0.122 nan 8.230 nan 0.000 0.441 145 V N -0.583 119.341 119.914 0.017 0.000 2.379 145 V HA -0.276 3.847 4.120 0.005 0.000 0.245 145 V C 2.108 178.172 176.094 -0.049 0.000 1.044 145 V CA 1.908 64.196 62.300 -0.020 0.000 1.036 145 V CB -0.473 31.344 31.823 -0.010 0.000 0.664 145 V HN 0.462 nan 8.190 nan 0.000 0.453 146 D N -0.145 120.239 120.400 -0.026 0.000 2.092 146 D HA -0.212 4.432 4.640 0.005 0.000 0.193 146 D C 2.156 178.422 176.300 -0.057 0.000 0.994 146 D CA 1.676 55.657 54.000 -0.031 0.000 0.828 146 D CB -0.116 40.679 40.800 -0.008 0.000 0.963 146 D HN 0.137 nan 8.370 nan 0.000 0.450 147 M N 0.222 119.796 119.600 -0.044 0.000 2.086 147 M HA -0.107 4.376 4.480 0.005 0.000 0.261 147 M C 2.242 178.351 176.300 -0.318 0.000 1.067 147 M CA 1.200 56.459 55.300 -0.069 0.000 1.116 147 M CB -0.988 31.677 32.600 0.109 0.000 1.348 147 M HN 0.102 nan 8.290 nan 0.000 0.407 148 K N -0.006 120.104 120.400 -0.483 0.000 2.160 148 K HA -0.188 4.135 4.320 0.005 0.000 0.206 148 K C 2.044 178.416 176.600 -0.381 0.000 1.047 148 K CA 1.415 57.261 56.287 -0.734 0.000 0.930 148 K CB 0.103 32.348 32.500 -0.426 0.000 0.720 148 K HN 0.268 nan 8.250 nan 0.000 0.450 149 R N -0.105 120.263 120.500 -0.220 0.000 2.062 149 R HA -0.059 4.284 4.340 0.005 0.000 0.226 149 R C 2.323 178.557 176.300 -0.111 0.000 1.125 149 R CA 0.923 56.943 56.100 -0.133 0.000 0.966 149 R CB -0.346 29.904 30.300 -0.084 0.000 0.861 149 R HN 0.140 nan 8.270 nan 0.000 0.433 150 L N 1.682 122.844 121.223 -0.101 0.000 2.131 150 L HA -0.166 4.178 4.340 0.005 0.000 0.210 150 L C 2.064 178.896 176.870 -0.063 0.000 1.092 150 L CA 1.855 56.657 54.840 -0.062 0.000 0.759 150 L CB -0.413 41.624 42.059 -0.038 0.000 0.903 150 L HN 0.058 nan 8.230 nan 0.000 0.435 151 E N -0.883 119.250 120.200 -0.111 0.000 2.077 151 E HA -0.169 4.184 4.350 0.005 0.000 0.193 151 E C 2.065 178.629 176.600 -0.061 0.000 0.989 151 E CA 1.797 58.149 56.400 -0.080 0.000 0.800 151 E CB -0.291 29.308 29.700 -0.168 0.000 0.746 151 E HN 0.349 nan 8.360 nan 0.000 0.452 152 V N 0.761 120.622 119.914 -0.089 0.000 2.270 152 V HA -0.223 3.900 4.120 0.005 0.000 0.245 152 V C 2.108 178.180 176.094 -0.037 0.000 1.043 152 V CA 2.071 64.337 62.300 -0.057 0.000 1.014 152 V CB -0.748 31.036 31.823 -0.066 0.000 0.645 152 V HN 0.355 nan 8.190 nan 0.000 0.447 153 D N 0.203 120.579 120.400 -0.041 0.000 2.116 153 D HA -0.213 4.431 4.640 0.005 0.000 0.193 153 D C 1.948 178.237 176.300 -0.018 0.000 0.998 153 D CA 1.821 55.805 54.000 -0.027 0.000 0.836 153 D CB -0.207 40.577 40.800 -0.028 0.000 0.951 153 D HN 0.438 nan 8.370 nan 0.000 0.449 154 I N -0.061 120.499 120.570 -0.016 0.000 2.226 154 I HA -0.213 3.960 4.170 0.005 0.000 0.245 154 I C 2.022 178.137 176.117 -0.003 0.000 1.100 154 I CA 1.298 62.594 61.300 -0.006 0.000 1.374 154 I CB -0.301 37.698 38.000 -0.000 0.000 1.057 154 I HN 0.084 nan 8.210 nan 0.000 0.413 155 D N 1.230 121.628 120.400 -0.005 0.000 2.117 155 D HA -0.173 4.471 4.640 0.005 0.000 0.197 155 D C 2.132 178.431 176.300 -0.003 0.000 0.987 155 D CA 1.447 55.447 54.000 -0.001 0.000 0.829 155 D CB -0.007 40.793 40.800 -0.000 0.000 0.961 155 D HN 0.286 nan 8.370 nan 0.000 0.460 156 I N 0.036 120.602 120.570 -0.007 0.000 2.202 156 I HA -0.204 3.969 4.170 0.005 0.000 0.242 156 I C 2.266 178.380 176.117 -0.005 0.000 1.091 156 I CA 0.778 62.074 61.300 -0.006 0.000 1.368 156 I CB -0.188 37.806 38.000 -0.009 0.000 1.058 156 I HN -0.041 nan 8.210 nan 0.000 0.410 157 K N 0.947 121.344 120.400 -0.005 0.000 2.057 157 K HA -0.069 4.254 4.320 0.005 0.000 0.207 157 K C 2.025 178.624 176.600 -0.001 0.000 1.049 157 K CA 1.471 57.756 56.287 -0.004 0.000 0.931 157 K CB -0.549 31.949 32.500 -0.004 0.000 0.714 157 K HN 0.367 nan 8.250 nan 0.000 0.440 158 I N 0.616 121.186 120.570 -0.000 0.000 2.226 158 I HA -0.247 3.926 4.170 0.005 0.000 0.245 158 I C 2.743 178.861 176.117 0.001 0.000 1.100 158 I CA 1.077 62.378 61.300 0.002 0.000 1.374 158 I CB -0.235 37.767 38.000 0.004 0.000 1.057 158 I HN 0.170 nan 8.210 nan 0.000 0.413 159 R N 1.036 121.537 120.500 0.001 0.000 2.148 159 R HA -0.144 4.199 4.340 0.005 0.000 0.227 159 R C 2.267 178.567 176.300 0.000 0.000 1.103 159 R CA 1.596 57.697 56.100 0.001 0.000 0.983 159 R CB -0.097 30.203 30.300 0.001 0.000 0.874 159 R HN 0.421 nan 8.270 nan 0.000 0.451 160 S N -1.384 114.315 115.700 -0.001 0.000 2.607 160 S HA -0.045 4.429 4.470 0.005 0.000 0.224 160 S C 1.549 176.148 174.600 -0.001 0.000 0.969 160 S CA 0.394 58.593 58.200 -0.001 0.000 0.927 160 S CB -0.212 62.987 63.200 -0.002 0.000 0.772 160 S HN 0.410 nan 8.310 nan 0.000 0.533 161 C N 0.804 120.104 119.300 0.000 0.000 2.735 161 C HA 0.373 4.837 4.460 0.005 0.000 0.271 161 C C 2.576 177.566 174.990 0.001 0.000 1.281 161 C CA -0.204 58.814 59.018 0.000 0.000 1.719 161 C CB -1.249 26.491 27.740 0.001 0.000 2.024 161 C HN 0.716 nan 8.230 nan 0.000 0.566 162 R N 1.483 121.983 120.500 0.001 0.000 2.159 162 R HA -0.111 4.232 4.340 0.005 0.000 0.237 162 R C 1.888 178.189 176.300 0.001 0.000 1.131 162 R CA 1.736 57.837 56.100 0.001 0.000 0.982 162 R CB -0.362 29.938 30.300 0.001 0.000 0.868 162 R HN 0.553 nan 8.270 nan 0.000 0.453 163 G N -1.960 106.840 108.800 0.000 0.000 3.042 163 G HA2 0.022 3.986 3.960 0.005 0.000 0.212 163 G HA3 0.022 3.986 3.960 0.005 0.000 0.212 163 G C 0.608 175.508 174.900 0.000 0.000 1.166 163 G CA 0.079 45.179 45.100 0.000 0.000 0.767 163 G HN 0.280 nan 8.290 nan 0.000 0.546 164 S N -1.219 114.481 115.700 0.000 0.000 2.930 164 S HA 0.136 4.609 4.470 0.005 0.000 0.253 164 S C 0.859 175.459 174.600 0.000 0.000 1.083 164 S CA -0.097 58.103 58.200 0.000 0.000 0.836 164 S CB 0.372 63.572 63.200 0.000 0.000 0.814 164 S HN 0.343 nan 8.310 nan 0.000 0.467 165 C N 2.714 122.014 119.300 0.001 0.000 2.347 165 C HA 0.490 4.953 4.460 0.005 0.000 0.366 165 C C 2.439 177.429 174.990 0.001 0.000 1.241 165 C CA -0.219 58.799 59.018 0.001 0.000 2.360 165 C CB 0.976 28.717 27.740 0.001 0.000 2.290 165 C HN 0.661 nan 8.230 nan 0.000 0.587 166 S N 0.754 116.455 115.700 0.001 0.000 2.380 166 S HA -0.186 4.287 4.470 0.005 0.000 0.229 166 S C 0.526 175.126 174.600 0.001 0.000 1.043 166 S CA 1.403 59.604 58.200 0.001 0.000 1.038 166 S CB -0.355 62.846 63.200 0.001 0.000 0.872 166 S HN 0.923 nan 8.310 nan 0.000 0.456 167 R N -0.444 120.057 120.500 0.002 0.000 2.716 167 R HA 0.730 5.073 4.340 0.005 0.000 0.271 167 R C -1.966 174.336 176.300 0.002 0.000 1.028 167 R CA -0.684 55.417 56.100 0.002 0.000 0.883 167 R CB 0.989 31.290 30.300 0.002 0.000 1.250 167 R HN 0.155 nan 8.270 nan 0.000 0.465 168 A N 2.373 125.194 122.820 0.002 0.000 2.303 168 A HA 0.409 4.732 4.320 0.005 0.000 0.320 168 A C -0.429 177.157 177.584 0.003 0.000 1.192 168 A CA -0.925 51.114 52.037 0.003 0.000 0.821 168 A CB 1.253 20.255 19.000 0.002 0.000 1.188 168 A HN 0.679 nan 8.150 nan 0.000 0.492 169 L N 2.994 124.219 121.223 0.004 0.000 2.584 169 L HA 0.249 4.592 4.340 0.005 0.000 0.272 169 L C 0.691 177.564 176.870 0.006 0.000 1.195 169 L CA 0.432 55.275 54.840 0.005 0.000 0.920 169 L CB 0.063 42.126 42.059 0.006 0.000 1.173 169 L HN 0.858 nan 8.230 nan 0.000 0.489 170 A N 7.949 130.772 122.820 0.005 0.000 2.450 170 A HA 0.567 4.891 4.320 0.005 0.000 0.255 170 A C 0.311 177.900 177.584 0.008 0.000 1.096 170 A CA -0.289 51.752 52.037 0.006 0.000 0.778 170 A CB 0.321 19.324 19.000 0.005 0.000 1.031 170 A HN 0.934 nan 8.150 nan 0.000 0.494 171 R N 1.210 121.715 120.500 0.009 0.000 2.756 171 R HA 0.671 5.014 4.340 0.005 0.000 0.273 171 R C -1.710 174.598 176.300 0.013 0.000 1.030 171 R CA -0.777 55.331 56.100 0.012 0.000 0.887 171 R CB 1.092 31.400 30.300 0.014 0.000 1.274 171 R HN 0.748 nan 8.270 nan 0.000 0.461 172 E N 0.655 120.866 120.200 0.018 0.000 2.352 172 E HA 0.438 4.791 4.350 0.005 0.000 0.280 172 E C -1.266 175.352 176.600 0.030 0.000 0.930 172 E CA -1.171 55.241 56.400 0.020 0.000 0.765 172 E CB 2.416 32.126 29.700 0.017 0.000 1.219 172 E HN 0.289 nan 8.360 nan 0.000 0.434 173 V N 1.421 121.356 119.914 0.034 0.000 2.567 173 V HA 0.260 4.383 4.120 0.005 0.000 0.289 173 V C -0.427 175.705 176.094 0.063 0.000 1.049 173 V CA -0.369 61.963 62.300 0.054 0.000 0.969 173 V CB 1.371 33.220 31.823 0.043 0.000 0.995 173 V HN 0.857 nan 8.190 nan 0.000 0.471 174 D N 3.106 123.563 120.400 0.095 0.000 2.483 174 D HA 0.306 4.949 4.640 0.005 0.000 0.281 174 D C 0.914 177.306 176.300 0.152 0.000 1.174 174 D CA -0.409 53.642 54.000 0.085 0.000 0.938 174 D CB 0.530 41.358 40.800 0.047 0.000 1.002 174 D HN 0.248 nan 8.370 nan 0.000 0.501 175 L N 2.139 123.448 121.223 0.144 0.000 2.191 175 L HA -0.119 4.224 4.340 0.005 0.000 0.212 175 L C 2.267 179.240 176.870 0.172 0.000 1.103 175 L CA 1.255 56.210 54.840 0.192 0.000 0.769 175 L CB -0.991 41.122 42.059 0.090 0.000 0.908 175 L HN 0.536 nan 8.230 nan 0.000 0.438 176 K N 0.720 121.175 120.400 0.092 0.000 2.034 176 K HA -0.296 4.027 4.320 0.005 0.000 0.214 176 K C 1.738 178.359 176.600 0.035 0.000 1.051 176 K CA 2.353 58.672 56.287 0.054 0.000 0.931 176 K CB -0.154 32.362 32.500 0.027 0.000 0.715 176 K HN 0.213 nan 8.250 nan 0.000 0.446 177 D N -0.908 119.488 120.400 -0.007 0.000 2.265 177 D HA -0.171 4.472 4.640 0.005 0.000 0.208 177 D C 1.440 177.646 176.300 -0.156 0.000 0.977 177 D CA 1.190 55.125 54.000 -0.110 0.000 0.871 177 D CB 0.030 40.710 40.800 -0.201 0.000 0.925 177 D HN 0.359 nan 8.370 nan 0.000 0.485 178 Y N 0.564 120.865 120.300 0.001 0.000 2.347 178 Y HA 0.167 4.717 4.550 -0.001 0.000 0.294 178 Y C 2.301 178.201 175.900 0.001 0.000 1.117 178 Y CA 0.735 58.835 58.100 0.001 0.000 1.184 178 Y CB -0.019 38.442 38.460 0.001 0.000 1.047 178 Y HN 0.025 nan 8.280 nan 0.000 0.546 179 E N 0.096 120.389 120.200 0.155 0.000 2.047 179 E HA -0.187 4.166 4.350 0.005 0.000 0.191 179 E C 1.385 178.016 176.600 0.052 0.000 0.987 179 E CA 1.360 57.812 56.400 0.087 0.000 0.799 179 E CB -0.129 29.610 29.700 0.064 0.000 0.752 179 E HN 0.452 nan 8.360 nan 0.000 0.449 180 D N 1.110 121.530 120.400 0.034 0.000 2.117 180 D HA -0.150 4.493 4.640 0.005 0.000 0.197 180 D C 1.873 178.179 176.300 0.010 0.000 0.987 180 D CA 1.038 55.046 54.000 0.014 0.000 0.829 180 D CB -0.222 40.577 40.800 -0.001 0.000 0.961 180 D HN 0.204 nan 8.370 nan 0.000 0.460 181 Q N 0.012 119.816 119.800 0.006 0.000 2.437 181 Q HA -0.092 4.251 4.340 0.005 0.000 0.210 181 Q C 1.910 177.926 176.000 0.026 0.000 0.972 181 Q CA 0.662 56.467 55.803 0.004 0.000 0.903 181 Q CB 0.101 28.828 28.738 -0.018 0.000 0.967 181 Q HN 0.451 nan 8.270 nan 0.000 0.486 182 Q N -0.088 119.736 119.800 0.040 0.000 2.226 182 Q HA -0.021 4.323 4.340 0.005 0.000 0.199 182 Q C 1.548 177.564 176.000 0.027 0.000 0.945 182 Q CA 0.602 56.430 55.803 0.041 0.000 0.861 182 Q CB 0.308 29.078 28.738 0.053 0.000 0.953 182 Q HN 0.200 nan 8.270 nan 0.000 0.490 183 K N 0.758 121.172 120.400 0.023 0.000 2.296 183 K HA -0.122 4.201 4.320 0.005 0.000 0.200 183 K C 1.985 178.593 176.600 0.012 0.000 1.048 183 K CA 0.714 57.010 56.287 0.016 0.000 0.966 183 K CB 0.081 32.590 32.500 0.014 0.000 0.754 183 K HN 0.170 nan 8.250 nan 0.000 0.466 184 Q N 1.162 120.969 119.800 0.011 0.000 2.172 184 Q HA -0.054 4.290 4.340 0.005 0.000 0.200 184 Q C 2.034 178.039 176.000 0.008 0.000 0.964 184 Q CA 0.727 56.534 55.803 0.007 0.000 0.855 184 Q CB 0.191 28.931 28.738 0.002 0.000 0.918 184 Q HN 0.342 nan 8.270 nan 0.000 0.444 185 L N 0.489 121.719 121.223 0.012 0.000 2.049 185 L HA -0.115 4.228 4.340 0.005 0.000 0.203 185 L C 1.994 178.871 176.870 0.012 0.000 1.074 185 L CA 1.012 55.860 54.840 0.013 0.000 0.749 185 L CB -0.196 41.874 42.059 0.018 0.000 0.907 185 L HN 0.209 nan 8.230 nan 0.000 0.439 186 E N 0.175 120.383 120.200 0.013 0.000 2.219 186 E HA -0.281 4.072 4.350 0.005 0.000 0.198 186 E C 1.961 178.567 176.600 0.009 0.000 0.998 186 E CA 1.182 57.589 56.400 0.011 0.000 0.818 186 E CB -0.210 29.497 29.700 0.012 0.000 0.741 186 E HN 0.663 nan 8.360 nan 0.000 0.477 187 Q N 0.061 119.866 119.800 0.008 0.000 1.941 187 Q HA -0.071 4.273 4.340 0.005 0.000 0.201 187 Q C 2.388 178.392 176.000 0.006 0.000 0.982 187 Q CA 1.418 57.225 55.803 0.006 0.000 0.839 187 Q CB -0.183 28.558 28.738 0.005 0.000 0.904 187 Q HN 0.115 nan 8.270 nan 0.000 0.427 188 V N 1.515 121.433 119.914 0.006 0.000 2.546 188 V HA -0.261 3.862 4.120 0.005 0.000 0.254 188 V C 2.092 178.190 176.094 0.007 0.000 1.076 188 V CA 1.480 63.783 62.300 0.006 0.000 1.087 188 V CB -0.659 31.168 31.823 0.007 0.000 0.674 188 V HN 0.366 nan 8.190 nan 0.000 0.470 189 I N -0.229 120.346 120.570 0.008 0.000 2.493 189 I HA -0.055 4.118 4.170 0.005 0.000 0.254 189 I C 1.610 177.731 176.117 0.007 0.000 1.160 189 I CA 0.624 61.929 61.300 0.008 0.000 1.445 189 I CB -0.301 37.705 38.000 0.009 0.000 1.086 189 I HN 0.342 nan 8.210 nan 0.000 0.433 190 A N 0.000 122.824 122.820 0.006 0.000 2.254 190 A HA 0.000 4.323 4.320 0.005 0.000 0.244 190 A CA 0.000 52.040 52.037 0.005 0.000 0.836 190 A CB 0.000 19.003 19.000 0.005 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486