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 1rf1_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 0.000 176.080 176.117 -0.062 0.000 1.063 127 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 127 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 128 E N 1.922 122.093 120.200 -0.048 0.000 2.007 128 E HA -0.260 4.092 4.350 0.004 0.000 0.203 128 E C 1.835 178.405 176.600 -0.050 0.000 1.020 128 E CA 3.290 59.649 56.400 -0.069 0.000 0.845 128 E CB -0.327 29.383 29.700 0.017 0.000 0.779 128 E HN 0.643 nan 8.360 nan 0.000 0.466 129 K N -0.028 120.420 120.400 0.080 0.000 2.103 129 K HA -0.132 4.190 4.320 0.004 0.000 0.207 129 K C 2.078 178.735 176.600 0.095 0.000 1.048 129 K CA 1.644 58.024 56.287 0.154 0.000 0.930 129 K CB -0.586 31.969 32.500 0.092 0.000 0.716 129 K HN 0.099 nan 8.250 nan 0.000 0.444 130 V N 2.063 121.991 119.914 0.023 0.000 2.215 130 V HA -0.302 3.821 4.120 0.004 0.000 0.246 130 V C 2.610 178.703 176.094 -0.003 0.000 1.047 130 V CA 2.307 64.612 62.300 0.008 0.000 0.999 130 V CB -0.797 31.020 31.823 -0.010 0.000 0.635 130 V HN 0.482 nan 8.190 nan 0.000 0.450 131 Q N -1.479 118.283 119.800 -0.062 0.000 2.561 131 Q HA -0.206 4.136 4.340 0.004 0.000 0.217 131 Q C 2.034 178.002 176.000 -0.053 0.000 0.980 131 Q CA 0.785 56.544 55.803 -0.073 0.000 0.927 131 Q CB -0.062 28.609 28.738 -0.113 0.000 0.980 131 Q HN 0.705 nan 8.270 nan 0.000 0.525 132 H N -0.931 118.140 119.070 0.002 0.000 2.403 132 H HA -0.045 4.515 4.556 0.006 0.000 0.298 132 H C 1.667 176.997 175.328 0.003 0.000 1.059 132 H CA 0.920 56.969 56.048 0.002 0.000 1.363 132 H CB 0.350 30.113 29.762 0.002 0.000 1.410 132 H HN 0.236 nan 8.280 nan 0.000 0.528 133 I N 1.025 121.672 120.570 0.128 0.000 2.202 133 I HA -0.224 3.948 4.170 0.004 0.000 0.242 133 I C 2.738 178.885 176.117 0.049 0.000 1.091 133 I CA 1.112 62.454 61.300 0.071 0.000 1.368 133 I CB -0.569 37.460 38.000 0.049 0.000 1.058 133 I HN 0.217 nan 8.210 nan 0.000 0.410 134 Q N 0.097 119.920 119.800 0.038 0.000 2.248 134 Q HA -0.265 4.078 4.340 0.004 0.000 0.208 134 Q C 2.220 178.238 176.000 0.029 0.000 0.984 134 Q CA 1.665 57.483 55.803 0.025 0.000 0.875 134 Q CB -0.178 28.568 28.738 0.013 0.000 0.910 134 Q HN 0.434 nan 8.270 nan 0.000 0.433 135 L N 0.139 121.389 121.223 0.044 0.000 2.072 135 L HA -0.087 4.256 4.340 0.004 0.000 0.205 135 L C 1.972 178.865 176.870 0.040 0.000 1.079 135 L CA 1.485 56.353 54.840 0.046 0.000 0.752 135 L CB -0.278 41.825 42.059 0.075 0.000 0.906 135 L HN 0.281 nan 8.230 nan 0.000 0.436 136 L N -1.110 120.138 121.223 0.042 0.000 2.291 136 L HA -0.145 4.198 4.340 0.004 0.000 0.214 136 L C 2.486 179.370 176.870 0.024 0.000 1.120 136 L CA 0.771 55.628 54.840 0.029 0.000 0.799 136 L CB -0.455 41.618 42.059 0.024 0.000 0.925 136 L HN 0.414 nan 8.230 nan 0.000 0.446 137 Q N 0.105 119.920 119.800 0.024 0.000 2.123 137 Q HA -0.170 4.172 4.340 0.004 0.000 0.199 137 Q C 1.982 177.993 176.000 0.019 0.000 0.966 137 Q CA 1.201 57.016 55.803 0.020 0.000 0.845 137 Q CB 0.052 28.802 28.738 0.019 0.000 0.907 137 Q HN 0.457 nan 8.270 nan 0.000 0.439 138 K N 0.098 120.509 120.400 0.019 0.000 2.243 138 K HA 0.030 4.353 4.320 0.004 0.000 0.201 138 K C 1.599 178.210 176.600 0.018 0.000 1.051 138 K CA 0.360 56.657 56.287 0.017 0.000 0.970 138 K CB 0.176 32.685 32.500 0.016 0.000 0.755 138 K HN 0.118 nan 8.250 nan 0.000 0.465 139 N N 0.850 119.562 118.700 0.020 0.000 2.270 139 N HA -0.113 4.629 4.740 0.004 0.000 0.181 139 N C 1.958 177.480 175.510 0.020 0.000 1.016 139 N CA 1.430 54.491 53.050 0.019 0.000 0.870 139 N CB 0.107 38.605 38.487 0.019 0.000 0.979 139 N HN 0.122 nan 8.380 nan 0.000 0.431 140 V N -0.477 119.450 119.914 0.021 0.000 2.446 140 V HA 0.064 4.187 4.120 0.004 0.000 0.244 140 V C 2.387 178.498 176.094 0.028 0.000 1.039 140 V CA 0.970 63.285 62.300 0.025 0.000 1.045 140 V CB -0.616 31.220 31.823 0.022 0.000 0.681 140 V HN 0.053 nan 8.190 nan 0.000 0.459 141 R N 1.179 121.694 120.500 0.024 0.000 2.105 141 R HA -0.125 4.218 4.340 0.004 0.000 0.239 141 R C 2.151 178.465 176.300 0.023 0.000 1.135 141 R CA 1.915 58.029 56.100 0.025 0.000 0.967 141 R CB -0.513 29.798 30.300 0.019 0.000 0.861 141 R HN 0.611 nan 8.270 nan 0.000 0.442 142 A N 0.076 122.908 122.820 0.020 0.000 1.903 142 A HA -0.114 4.209 4.320 0.004 0.000 0.213 142 A C 1.998 179.592 177.584 0.017 0.000 1.185 142 A CA 0.905 52.951 52.037 0.015 0.000 0.628 142 A CB -0.394 18.613 19.000 0.012 0.000 0.830 142 A HN 0.475 nan 8.150 nan 0.000 0.446 143 Q N -0.590 119.224 119.800 0.024 0.000 2.291 143 Q HA -0.055 4.287 4.340 0.004 0.000 0.206 143 Q C 1.842 177.870 176.000 0.047 0.000 0.976 143 Q CA 0.763 56.584 55.803 0.030 0.000 0.875 143 Q CB -0.144 28.613 28.738 0.032 0.000 0.927 143 Q HN 0.705 nan 8.270 nan 0.000 0.450 144 L N -0.913 120.344 121.223 0.056 0.000 2.007 144 L HA -0.161 4.182 4.340 0.004 0.000 0.205 144 L C 2.274 179.171 176.870 0.045 0.000 1.073 144 L CA 0.714 55.611 54.840 0.094 0.000 0.744 144 L CB -0.310 41.807 42.059 0.096 0.000 0.898 144 L HN 0.092 nan 8.230 nan 0.000 0.435 145 V N 0.127 120.051 119.914 0.017 0.000 2.324 145 V HA -0.367 3.755 4.120 0.004 0.000 0.250 145 V C 2.198 178.263 176.094 -0.048 0.000 1.060 145 V CA 2.218 64.507 62.300 -0.019 0.000 1.042 145 V CB -0.595 31.222 31.823 -0.009 0.000 0.650 145 V HN 0.543 nan 8.190 nan 0.000 0.450 146 D N -0.587 119.797 120.400 -0.027 0.000 2.084 146 D HA -0.181 4.461 4.640 0.004 0.000 0.194 146 D C 2.168 178.431 176.300 -0.061 0.000 0.990 146 D CA 1.482 55.462 54.000 -0.034 0.000 0.826 146 D CB -0.157 40.637 40.800 -0.010 0.000 0.971 146 D HN 0.156 nan 8.370 nan 0.000 0.453 147 M N 0.407 119.981 119.600 -0.044 0.000 2.108 147 M HA -0.135 4.348 4.480 0.004 0.000 0.261 147 M C 2.209 178.322 176.300 -0.312 0.000 1.066 147 M CA 1.227 56.489 55.300 -0.062 0.000 1.107 147 M CB -0.974 31.697 32.600 0.119 0.000 1.356 147 M HN 0.123 nan 8.290 nan 0.000 0.406 148 K N -0.003 120.109 120.400 -0.480 0.000 2.103 148 K HA -0.185 4.138 4.320 0.004 0.000 0.207 148 K C 2.068 178.435 176.600 -0.388 0.000 1.048 148 K CA 1.449 57.289 56.287 -0.744 0.000 0.930 148 K CB 0.063 32.304 32.500 -0.433 0.000 0.716 148 K HN 0.263 nan 8.250 nan 0.000 0.444 149 R N 0.024 120.391 120.500 -0.221 0.000 2.073 149 R HA -0.071 4.271 4.340 0.004 0.000 0.229 149 R C 2.327 178.560 176.300 -0.113 0.000 1.120 149 R CA 0.905 56.924 56.100 -0.134 0.000 0.967 149 R CB -0.291 29.958 30.300 -0.085 0.000 0.862 149 R HN 0.149 nan 8.270 nan 0.000 0.436 150 L N 1.510 122.669 121.223 -0.108 0.000 2.083 150 L HA -0.155 4.188 4.340 0.004 0.000 0.209 150 L C 2.063 178.892 176.870 -0.069 0.000 1.083 150 L CA 1.831 56.631 54.840 -0.067 0.000 0.752 150 L CB -0.392 41.641 42.059 -0.042 0.000 0.899 150 L HN 0.052 nan 8.230 nan 0.000 0.433 151 E N -0.962 119.165 120.200 -0.121 0.000 2.077 151 E HA -0.173 4.179 4.350 0.004 0.000 0.193 151 E C 2.077 178.637 176.600 -0.066 0.000 0.989 151 E CA 1.777 58.123 56.400 -0.089 0.000 0.800 151 E CB -0.251 29.338 29.700 -0.186 0.000 0.746 151 E HN 0.336 nan 8.360 nan 0.000 0.452 152 V N 0.791 120.650 119.914 -0.092 0.000 2.307 152 V HA -0.218 3.905 4.120 0.004 0.000 0.245 152 V C 2.079 178.150 176.094 -0.039 0.000 1.045 152 V CA 2.047 64.312 62.300 -0.059 0.000 1.024 152 V CB -0.707 31.076 31.823 -0.066 0.000 0.651 152 V HN 0.361 nan 8.190 nan 0.000 0.449 153 D N 0.332 120.707 120.400 -0.042 0.000 2.103 153 D HA -0.199 4.443 4.640 0.004 0.000 0.190 153 D C 1.987 178.275 176.300 -0.019 0.000 0.997 153 D CA 1.813 55.796 54.000 -0.028 0.000 0.833 153 D CB -0.235 40.548 40.800 -0.029 0.000 0.961 153 D HN 0.400 nan 8.370 nan 0.000 0.447 154 I N 0.110 120.670 120.570 -0.017 0.000 2.264 154 I HA -0.253 3.919 4.170 0.004 0.000 0.248 154 I C 2.021 178.136 176.117 -0.004 0.000 1.111 154 I CA 1.362 62.658 61.300 -0.007 0.000 1.382 154 I CB -0.344 37.655 38.000 -0.001 0.000 1.060 154 I HN 0.134 nan 8.210 nan 0.000 0.418 155 D N 1.265 121.662 120.400 -0.006 0.000 2.084 155 D HA -0.173 4.470 4.640 0.004 0.000 0.194 155 D C 2.147 178.445 176.300 -0.003 0.000 0.990 155 D CA 1.506 55.505 54.000 -0.001 0.000 0.826 155 D CB -0.064 40.736 40.800 -0.002 0.000 0.971 155 D HN 0.263 nan 8.370 nan 0.000 0.453 156 I N 0.277 120.842 120.570 -0.007 0.000 2.127 156 I HA -0.270 3.903 4.170 0.004 0.000 0.241 156 I C 2.317 178.431 176.117 -0.005 0.000 1.075 156 I CA 1.064 62.359 61.300 -0.007 0.000 1.334 156 I CB -0.260 37.734 38.000 -0.010 0.000 1.040 156 I HN 0.004 nan 8.210 nan 0.000 0.405 157 K N 0.740 121.137 120.400 -0.005 0.000 2.097 157 K HA -0.081 4.242 4.320 0.004 0.000 0.206 157 K C 2.032 178.631 176.600 -0.002 0.000 1.049 157 K CA 1.451 57.736 56.287 -0.004 0.000 0.933 157 K CB -0.535 31.963 32.500 -0.004 0.000 0.717 157 K HN 0.398 nan 8.250 nan 0.000 0.442 158 I N 0.661 121.231 120.570 -0.001 0.000 2.226 158 I HA -0.254 3.919 4.170 0.004 0.000 0.245 158 I C 2.765 178.882 176.117 0.001 0.000 1.100 158 I CA 1.068 62.368 61.300 0.001 0.000 1.374 158 I CB -0.214 37.788 38.000 0.003 0.000 1.057 158 I HN 0.180 nan 8.210 nan 0.000 0.413 159 R N 1.016 121.517 120.500 0.001 0.000 2.148 159 R HA -0.150 4.192 4.340 0.004 0.000 0.227 159 R C 2.327 178.627 176.300 -0.000 0.000 1.103 159 R CA 1.624 57.724 56.100 0.001 0.000 0.983 159 R CB -0.113 30.187 30.300 0.000 0.000 0.874 159 R HN 0.415 nan 8.270 nan 0.000 0.451 160 S N -1.205 114.494 115.700 -0.001 0.000 2.595 160 S HA -0.081 4.392 4.470 0.004 0.000 0.235 160 S C 1.645 176.245 174.600 -0.001 0.000 0.974 160 S CA 0.692 58.892 58.200 -0.001 0.000 0.942 160 S CB -0.335 62.864 63.200 -0.002 0.000 0.766 160 S HN 0.429 nan 8.310 nan 0.000 0.536 161 C N 0.942 120.242 119.300 -0.000 0.000 2.673 161 C HA 0.359 4.822 4.460 0.004 0.000 0.264 161 C C 2.593 177.584 174.990 0.001 0.000 1.304 161 C CA -0.139 58.879 59.018 0.000 0.000 1.727 161 C CB -1.341 26.399 27.740 0.001 0.000 1.932 161 C HN 0.711 nan 8.230 nan 0.000 0.563 162 R N 1.404 121.904 120.500 0.001 0.000 2.152 162 R HA -0.086 4.256 4.340 0.004 0.000 0.232 162 R C 1.848 178.148 176.300 0.001 0.000 1.117 162 R CA 1.638 57.739 56.100 0.001 0.000 0.981 162 R CB -0.327 29.974 30.300 0.001 0.000 0.870 162 R HN 0.535 nan 8.270 nan 0.000 0.451 163 G N -1.421 107.380 108.800 0.000 0.000 3.284 163 G HA2 -0.007 3.956 3.960 0.004 0.000 0.236 163 G HA3 -0.007 3.956 3.960 0.004 0.000 0.236 163 G C 0.651 175.551 174.900 0.000 0.000 1.158 163 G CA 0.191 45.291 45.100 0.000 0.000 0.774 163 G HN 0.323 nan 8.290 nan 0.000 0.545 164 S N -1.603 114.097 115.700 0.000 0.000 3.325 164 S HA 0.131 4.604 4.470 0.004 0.000 0.254 164 S C 1.079 175.679 174.600 0.000 0.000 1.084 164 S CA 0.185 58.385 58.200 0.000 0.000 0.786 164 S CB -0.044 63.156 63.200 -0.000 0.000 0.849 164 S HN 0.259 nan 8.310 nan 0.000 0.483 165 C N 2.923 122.224 119.300 0.001 0.000 2.470 165 C HA 0.509 4.971 4.460 0.004 0.000 0.350 165 C C 2.482 177.472 174.990 0.001 0.000 1.341 165 C CA 0.218 59.236 59.018 0.001 0.000 2.440 165 C CB 0.854 28.595 27.740 0.001 0.000 2.295 165 C HN 0.762 nan 8.230 nan 0.000 0.645 166 S N 0.429 116.130 115.700 0.001 0.000 2.400 166 S HA -0.135 4.338 4.470 0.004 0.000 0.232 166 S C 0.502 175.103 174.600 0.001 0.000 1.025 166 S CA 1.101 59.302 58.200 0.001 0.000 0.993 166 S CB -0.304 62.896 63.200 0.001 0.000 0.808 166 S HN 0.911 nan 8.310 nan 0.000 0.478 167 R N -0.511 119.990 120.500 0.001 0.000 2.712 167 R HA 0.725 5.067 4.340 0.004 0.000 0.272 167 R C -2.024 174.277 176.300 0.002 0.000 1.032 167 R CA -0.725 55.376 56.100 0.002 0.000 0.874 167 R CB 0.869 31.170 30.300 0.002 0.000 1.256 167 R HN 0.118 nan 8.270 nan 0.000 0.468 168 A N 2.302 125.123 122.820 0.002 0.000 2.331 168 A HA 0.428 4.751 4.320 0.004 0.000 0.320 168 A C -0.440 177.146 177.584 0.003 0.000 1.138 168 A CA -0.946 51.093 52.037 0.003 0.000 0.790 168 A CB 1.325 20.326 19.000 0.002 0.000 1.206 168 A HN 0.690 nan 8.150 nan 0.000 0.470 169 L N 2.609 123.835 121.223 0.004 0.000 2.601 169 L HA 0.217 4.560 4.340 0.004 0.000 0.277 169 L C 0.726 177.599 176.870 0.005 0.000 1.219 169 L CA 0.298 55.141 54.840 0.005 0.000 0.915 169 L CB 0.338 42.401 42.059 0.006 0.000 1.160 169 L HN 0.868 nan 8.230 nan 0.000 0.494 170 A N 7.787 130.610 122.820 0.005 0.000 2.409 170 A HA 0.602 4.925 4.320 0.004 0.000 0.262 170 A C 0.194 177.782 177.584 0.008 0.000 1.113 170 A CA -0.365 51.676 52.037 0.006 0.000 0.790 170 A CB 0.425 19.428 19.000 0.005 0.000 1.046 170 A HN 0.934 nan 8.150 nan 0.000 0.496 171 R N 1.223 121.728 120.500 0.009 0.000 2.826 171 R HA 0.666 5.009 4.340 0.004 0.000 0.269 171 R C -1.659 174.649 176.300 0.013 0.000 1.031 171 R CA -0.716 55.391 56.100 0.012 0.000 0.900 171 R CB 1.011 31.319 30.300 0.014 0.000 1.318 171 R HN 0.758 nan 8.270 nan 0.000 0.447 172 E N 0.630 120.841 120.200 0.018 0.000 2.372 172 E HA 0.477 4.829 4.350 0.004 0.000 0.279 172 E C -1.353 175.265 176.600 0.030 0.000 0.946 172 E CA -1.135 55.277 56.400 0.020 0.000 0.769 172 E CB 2.440 32.150 29.700 0.017 0.000 1.230 172 E HN 0.266 nan 8.360 nan 0.000 0.442 173 V N 1.014 120.949 119.914 0.034 0.000 2.716 173 V HA 0.349 4.471 4.120 0.004 0.000 0.304 173 V C -0.683 175.448 176.094 0.062 0.000 1.053 173 V CA -0.365 61.967 62.300 0.053 0.000 0.984 173 V CB 1.587 33.434 31.823 0.041 0.000 1.021 173 V HN 0.865 nan 8.190 nan 0.000 0.467 174 D N 2.082 122.542 120.400 0.100 0.000 2.378 174 D HA 0.324 4.966 4.640 0.004 0.000 0.265 174 D C 0.676 177.076 176.300 0.166 0.000 1.229 174 D CA -0.417 53.639 54.000 0.093 0.000 0.914 174 D CB 0.681 41.513 40.800 0.054 0.000 1.140 174 D HN 0.199 nan 8.370 nan 0.000 0.516 175 L N 2.321 123.632 121.223 0.147 0.000 2.141 175 L HA -0.055 4.288 4.340 0.004 0.000 0.209 175 L C 2.247 179.217 176.870 0.167 0.000 1.094 175 L CA 1.026 55.981 54.840 0.192 0.000 0.763 175 L CB -1.144 40.969 42.059 0.090 0.000 0.908 175 L HN 0.409 nan 8.230 nan 0.000 0.437 176 K N 1.423 121.877 120.400 0.089 0.000 2.030 176 K HA -0.308 4.015 4.320 0.004 0.000 0.222 176 K C 1.832 178.454 176.600 0.038 0.000 1.056 176 K CA 2.425 58.743 56.287 0.051 0.000 0.957 176 K CB -0.781 31.735 32.500 0.027 0.000 0.727 176 K HN 0.282 nan 8.250 nan 0.000 0.452 177 D N -1.443 118.955 120.400 -0.003 0.000 2.126 177 D HA -0.228 4.414 4.640 0.004 0.000 0.190 177 D C 1.851 178.092 176.300 -0.098 0.000 1.001 177 D CA 1.864 55.809 54.000 -0.091 0.000 0.841 177 D CB -0.359 40.321 40.800 -0.200 0.000 0.949 177 D HN 0.435 nan 8.370 nan 0.000 0.446 178 Y N 0.803 121.104 120.300 0.001 0.000 2.207 178 Y HA -0.099 4.450 4.550 -0.002 0.000 0.287 178 Y C 2.459 178.360 175.900 0.001 0.000 1.156 178 Y CA 1.574 59.674 58.100 0.001 0.000 1.182 178 Y CB -0.255 38.206 38.460 0.001 0.000 0.979 178 Y HN 0.191 nan 8.280 nan 0.000 0.521 179 E N -0.634 119.655 120.200 0.148 0.000 2.158 179 E HA -0.147 4.206 4.350 0.004 0.000 0.191 179 E C 1.427 178.055 176.600 0.047 0.000 0.982 179 E CA 1.036 57.486 56.400 0.085 0.000 0.823 179 E CB -0.109 29.631 29.700 0.066 0.000 0.766 179 E HN 0.427 nan 8.360 nan 0.000 0.468 180 D N 1.113 121.530 120.400 0.030 0.000 2.144 180 D HA -0.133 4.510 4.640 0.004 0.000 0.199 180 D C 1.903 178.207 176.300 0.007 0.000 0.984 180 D CA 1.021 55.027 54.000 0.011 0.000 0.834 180 D CB -0.039 40.758 40.800 -0.004 0.000 0.955 180 D HN 0.163 nan 8.370 nan 0.000 0.465 181 Q N -0.107 119.695 119.800 0.005 0.000 2.123 181 Q HA -0.086 4.256 4.340 0.004 0.000 0.199 181 Q C 2.121 178.134 176.000 0.022 0.000 0.966 181 Q CA 0.731 56.536 55.803 0.003 0.000 0.845 181 Q CB -0.033 28.697 28.738 -0.014 0.000 0.907 181 Q HN 0.437 nan 8.270 nan 0.000 0.439 182 Q N 0.516 120.341 119.800 0.041 0.000 2.170 182 Q HA -0.141 4.201 4.340 0.004 0.000 0.203 182 Q C 1.722 177.738 176.000 0.026 0.000 0.976 182 Q CA 1.060 56.887 55.803 0.041 0.000 0.858 182 Q CB 0.097 28.866 28.738 0.052 0.000 0.907 182 Q HN 0.274 nan 8.270 nan 0.000 0.433 183 K N 0.480 120.893 120.400 0.022 0.000 2.098 183 K HA -0.105 4.218 4.320 0.004 0.000 0.203 183 K C 2.034 178.640 176.600 0.011 0.000 1.051 183 K CA 0.664 56.961 56.287 0.015 0.000 0.957 183 K CB -0.052 32.457 32.500 0.014 0.000 0.738 183 K HN 0.136 nan 8.250 nan 0.000 0.447 184 Q N 1.397 121.202 119.800 0.009 0.000 2.297 184 Q HA -0.146 4.197 4.340 0.004 0.000 0.208 184 Q C 1.918 177.922 176.000 0.007 0.000 0.981 184 Q CA 0.968 56.773 55.803 0.005 0.000 0.876 184 Q CB 0.083 28.821 28.738 0.000 0.000 0.921 184 Q HN 0.359 nan 8.270 nan 0.000 0.446 185 L N 0.131 121.360 121.223 0.010 0.000 2.084 185 L HA -0.105 4.238 4.340 0.004 0.000 0.202 185 L C 1.959 178.836 176.870 0.011 0.000 1.074 185 L CA 0.879 55.726 54.840 0.012 0.000 0.757 185 L CB -0.173 41.896 42.059 0.017 0.000 0.918 185 L HN 0.170 nan 8.230 nan 0.000 0.444 186 E N 0.266 120.473 120.200 0.012 0.000 2.273 186 E HA -0.287 4.065 4.350 0.004 0.000 0.198 186 E C 1.770 178.375 176.600 0.008 0.000 1.002 186 E CA 1.057 57.464 56.400 0.010 0.000 0.828 186 E CB -0.359 29.348 29.700 0.011 0.000 0.747 186 E HN 0.644 nan 8.360 nan 0.000 0.491 187 Q N 0.086 119.890 119.800 0.008 0.000 2.431 187 Q HA 0.036 4.379 4.340 0.004 0.000 0.210 187 Q C 1.108 177.111 176.000 0.006 0.000 0.958 187 Q CA 0.098 55.904 55.803 0.006 0.000 0.957 187 Q CB 0.448 29.189 28.738 0.005 0.000 1.007 187 Q HN 0.077 nan 8.270 nan 0.000 0.511 188 V N -1.311 118.608 119.914 0.007 0.000 3.368 188 V HA 0.024 4.147 4.120 0.004 0.000 0.255 188 V C 1.219 177.318 176.094 0.008 0.000 1.466 188 V CA 0.114 62.418 62.300 0.007 0.000 1.095 188 V CB 0.474 32.302 31.823 0.008 0.000 0.899 188 V HN 0.272 nan 8.190 nan 0.000 0.440 189 I N 1.246 121.821 120.570 0.009 0.000 3.550 189 I HA 0.235 4.408 4.170 0.004 0.000 0.295 189 I C 1.081 177.202 176.117 0.007 0.000 1.291 189 I CA 0.462 61.768 61.300 0.009 0.000 1.298 189 I CB -0.347 37.658 38.000 0.010 0.000 1.026 189 I HN 0.296 nan 8.210 nan 0.000 0.491 190 A N 0.000 122.824 122.820 0.006 0.000 2.254 190 A HA 0.000 4.323 4.320 0.004 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