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 3km9_1_Y DATA FIRST_RESID 129 DATA SEQUENCE SSETNTHLFV NKVYGGNLDA SIDSFSINKE EVSLKELDFK IRQHLVKNYG DATA SEQUENCE LYKGTTKYGK ITINLKDGEK QEIDLGDKLQ FERMGDVLNS KDINKIEVTL DATA SEQUENCE KQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 129 S C 0.000 174.608 174.600 0.013 0.000 1.055 129 S CA 0.000 58.207 58.200 0.012 0.000 1.107 129 S CB 0.000 63.205 63.200 0.009 0.000 0.593 130 S N 1.154 116.863 115.700 0.016 0.000 2.568 130 S HA 0.281 4.751 4.470 -0.000 0.000 0.282 130 S C 0.161 174.773 174.600 0.019 0.000 1.338 130 S CA 0.255 58.465 58.200 0.016 0.000 1.045 130 S CB 0.456 63.667 63.200 0.018 0.000 0.873 130 S HN 0.613 nan 8.310 nan 0.000 0.516 131 E N 2.569 122.778 120.200 0.015 0.000 3.374 131 E HA 0.175 4.525 4.350 -0.000 0.000 0.223 131 E C -1.007 175.599 176.600 0.009 0.000 1.210 131 E CA -0.306 56.100 56.400 0.010 0.000 0.987 131 E CB 1.135 30.835 29.700 -0.000 0.000 1.322 131 E HN 0.487 nan 8.360 nan 0.000 0.404 132 T N 2.249 116.815 114.554 0.021 0.000 2.869 132 T HA 0.092 4.442 4.350 -0.000 0.000 0.295 132 T C 0.394 175.093 174.700 -0.000 0.000 0.987 132 T CA -0.668 61.441 62.100 0.015 0.000 1.109 132 T CB 0.287 69.169 68.868 0.025 0.000 0.932 132 T HN 0.320 nan 8.240 nan 0.000 0.518 133 N N 1.915 120.592 118.700 -0.039 0.000 2.767 133 N HA 0.085 4.825 4.740 -0.000 0.000 0.238 133 N C -0.078 175.290 175.510 -0.237 0.000 1.083 133 N CA -0.485 52.496 53.050 -0.115 0.000 0.964 133 N CB 0.585 39.000 38.487 -0.119 0.000 1.252 133 N HN 0.477 nan 8.380 nan 0.000 0.512 134 T N 0.987 115.460 114.554 -0.135 0.000 2.860 134 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 134 T C -0.504 174.023 174.700 -0.289 0.000 1.045 134 T CA -0.150 61.863 62.100 -0.144 0.000 1.071 134 T CB 0.334 69.198 68.868 -0.006 0.000 0.985 134 T HN 0.479 nan 8.240 nan 0.000 0.537 135 H N 4.578 123.659 119.070 0.019 0.000 2.539 135 H HA 0.413 4.969 4.556 -0.000 0.000 0.332 135 H C -0.322 174.928 175.328 -0.131 0.000 1.031 135 H CA -0.569 55.494 56.048 0.026 0.000 1.206 135 H CB 1.065 30.894 29.762 0.111 0.000 1.446 135 H HN 0.562 nan 8.280 nan 0.000 0.496 136 L N 0.411 121.642 121.223 0.013 0.000 2.341 136 L HA 0.559 4.899 4.340 -0.000 0.000 0.278 136 L C -0.991 175.890 176.870 0.018 0.000 1.005 136 L CA -1.069 53.670 54.840 -0.170 0.000 0.818 136 L CB 1.138 43.126 42.059 -0.118 0.000 1.259 136 L HN 0.095 nan 8.230 nan 0.000 0.418 137 F N 1.950 121.881 119.950 -0.031 0.000 2.394 137 F HA 0.580 5.107 4.527 -0.000 0.000 0.340 137 F C 0.389 176.104 175.800 -0.142 0.000 1.105 137 F CA -1.245 56.717 58.000 -0.063 0.000 1.124 137 F CB 1.429 40.404 39.000 -0.042 0.000 1.145 137 F HN 0.161 nan 8.300 nan 0.000 0.505 138 V N 4.076 123.971 119.914 -0.033 0.000 2.483 138 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 138 V C -0.601 175.435 176.094 -0.096 0.000 1.035 138 V CA -0.806 61.356 62.300 -0.230 0.000 0.896 138 V CB 1.778 33.147 31.823 -0.758 0.000 0.986 138 V HN 0.759 nan 8.190 nan 0.000 0.447 139 N N 4.685 123.339 118.700 -0.077 0.000 2.558 139 N HA 0.319 5.059 4.740 -0.000 0.000 0.285 139 N C -1.157 174.339 175.510 -0.023 0.000 1.112 139 N CA -0.673 52.365 53.050 -0.020 0.000 0.857 139 N CB 2.042 40.530 38.487 0.001 0.000 1.376 139 N HN 0.547 nan 8.380 nan 0.000 0.526 140 K N 0.909 121.323 120.400 0.023 0.000 2.276 140 K HA 0.333 4.653 4.320 -0.000 0.000 0.283 140 K C -0.066 176.526 176.600 -0.013 0.000 1.044 140 K CA -0.481 55.796 56.287 -0.016 0.000 0.944 140 K CB 1.592 34.145 32.500 0.090 0.000 1.012 140 K HN 0.184 nan 8.250 nan 0.000 0.472 141 V N 4.605 124.444 119.914 -0.125 0.000 2.217 141 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 141 V C -0.605 175.424 176.094 -0.109 0.000 1.107 141 V CA -0.627 61.641 62.300 -0.055 0.000 0.913 141 V CB -0.734 31.071 31.823 -0.030 0.000 1.153 141 V HN 0.673 nan 8.190 nan 0.000 0.469 142 Y N 3.442 123.755 120.300 0.022 0.000 3.007 142 Y HA 0.426 4.976 4.550 0.000 0.000 0.390 142 Y C 1.667 177.577 175.900 0.017 0.000 1.065 142 Y CA 0.806 58.919 58.100 0.021 0.000 1.845 142 Y CB -0.325 38.146 38.460 0.019 0.000 1.828 142 Y HN 0.814 nan 8.280 nan 0.000 0.458 143 G N 0.532 109.388 108.800 0.094 0.000 2.550 143 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.277 143 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.277 143 G C 1.184 176.128 174.900 0.072 0.000 1.190 143 G CA -0.316 44.826 45.100 0.069 0.000 0.971 143 G HN 0.722 nan 8.290 nan 0.000 0.559 144 G N 0.920 109.755 108.800 0.058 0.000 3.270 144 G HA2 0.285 4.245 3.960 -0.000 0.000 0.207 144 G HA3 0.285 4.245 3.960 -0.000 0.000 0.207 144 G C 0.371 175.305 174.900 0.057 0.000 1.249 144 G CA 1.186 46.315 45.100 0.047 0.000 1.214 144 G HN 0.816 nan 8.290 nan 0.000 0.502 145 N N -0.297 118.457 118.700 0.090 0.000 2.242 145 N HA 0.551 5.291 4.740 -0.000 0.000 0.292 145 N C -1.580 174.014 175.510 0.141 0.000 1.125 145 N CA -0.627 52.486 53.050 0.106 0.000 0.783 145 N CB 2.641 41.205 38.487 0.128 0.000 1.558 145 N HN -0.011 nan 8.380 nan 0.000 0.472 146 L N 0.917 122.210 121.223 0.117 0.000 2.562 146 L HA 0.447 4.787 4.340 -0.000 0.000 0.266 146 L C -1.821 175.112 176.870 0.106 0.000 0.949 146 L CA -0.402 54.515 54.840 0.127 0.000 0.879 146 L CB 1.962 44.064 42.059 0.072 0.000 1.278 146 L HN 0.453 nan 8.230 nan 0.000 0.404 147 D N 5.239 125.730 120.400 0.151 0.000 2.392 147 D HA 0.581 5.221 4.640 -0.000 0.000 0.228 147 D C -0.062 176.299 176.300 0.102 0.000 1.074 147 D CA -0.001 54.066 54.000 0.113 0.000 0.838 147 D CB 2.163 43.039 40.800 0.127 0.000 1.067 147 D HN 0.651 nan 8.370 nan 0.000 0.511 148 A N 1.883 124.739 122.820 0.061 0.000 2.303 148 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 148 A C -0.111 177.498 177.584 0.042 0.000 1.192 148 A CA -0.621 51.438 52.037 0.036 0.000 0.821 148 A CB 0.869 19.872 19.000 0.006 0.000 1.188 148 A HN 0.334 nan 8.150 nan 0.000 0.492 149 S N 1.518 117.255 115.700 0.062 0.000 2.472 149 S HA 0.602 5.072 4.470 -0.000 0.000 0.303 149 S C -0.219 174.437 174.600 0.092 0.000 1.099 149 S CA -0.491 57.779 58.200 0.116 0.000 1.077 149 S CB 1.301 64.689 63.200 0.313 0.000 1.031 149 S HN 0.995 nan 8.310 nan 0.000 0.487 150 I N 0.774 121.400 120.570 0.093 0.000 2.392 150 I HA 0.856 5.026 4.170 -0.000 0.000 0.295 150 I C -0.435 175.818 176.117 0.228 0.000 0.985 150 I CA 0.247 61.650 61.300 0.172 0.000 1.221 150 I CB 1.300 39.301 38.000 0.002 0.000 1.366 150 I HN 0.526 nan 8.210 nan 0.000 0.467 151 D N 2.972 123.551 120.400 0.299 0.000 2.921 151 D HA 0.632 5.272 4.640 -0.000 0.000 0.329 151 D C -1.545 174.911 176.300 0.260 0.000 1.293 151 D CA 0.083 54.238 54.000 0.258 0.000 0.964 151 D CB 1.920 42.883 40.800 0.272 0.000 1.435 151 D HN 0.787 nan 8.370 nan 0.000 0.548 152 S N -0.424 115.365 115.700 0.147 0.000 2.569 152 S HA 0.752 5.222 4.470 -0.000 0.000 0.280 152 S C -1.143 173.465 174.600 0.013 0.000 1.111 152 S CA -0.776 57.443 58.200 0.032 0.000 0.887 152 S CB 1.487 64.652 63.200 -0.059 0.000 1.095 152 S HN 0.390 nan 8.310 nan 0.000 0.476 153 F N 0.908 120.771 119.950 -0.145 0.000 2.613 153 F HA 0.791 5.318 4.527 0.000 0.000 0.342 153 F C -0.609 175.129 175.800 -0.103 0.000 1.066 153 F CA -0.582 57.342 58.000 -0.126 0.000 1.002 153 F CB 2.171 41.134 39.000 -0.063 0.000 1.319 153 F HN 0.648 nan 8.300 nan 0.000 0.495 154 S N 2.952 118.176 115.700 -0.794 0.000 2.746 154 S HA 0.479 4.949 4.470 -0.000 0.000 0.273 154 S C -0.816 173.645 174.600 -0.231 0.000 1.172 154 S CA -0.462 57.518 58.200 -0.367 0.000 1.116 154 S CB 0.553 63.557 63.200 -0.327 0.000 1.057 154 S HN 0.427 nan 8.310 nan 0.000 0.483 155 I N 3.302 124.001 120.570 0.215 0.000 2.379 155 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 155 I C 0.293 176.479 176.117 0.114 0.000 1.063 155 I CA -0.440 61.038 61.300 0.296 0.000 1.351 155 I CB 0.475 38.626 38.000 0.251 0.000 1.410 155 I HN 0.468 nan 8.210 nan 0.000 0.505 156 N N 6.476 125.232 118.700 0.093 0.000 2.295 156 N HA 0.185 4.925 4.740 -0.000 0.000 0.221 156 N C -0.306 175.230 175.510 0.044 0.000 1.129 156 N CA 0.106 53.182 53.050 0.044 0.000 0.836 156 N CB 0.335 38.838 38.487 0.026 0.000 1.040 156 N HN 0.606 nan 8.380 nan 0.000 0.494 157 K N -0.599 119.834 120.400 0.055 0.000 2.466 157 K HA 0.199 4.519 4.320 -0.000 0.000 0.277 157 K C 0.482 177.104 176.600 0.036 0.000 1.039 157 K CA -0.619 55.692 56.287 0.041 0.000 0.904 157 K CB 1.646 34.171 32.500 0.043 0.000 1.506 157 K HN -0.031 nan 8.250 nan 0.000 0.441 158 E N 0.730 120.946 120.200 0.026 0.000 2.276 158 E HA -0.036 4.314 4.350 -0.000 0.000 0.193 158 E C -0.146 176.464 176.600 0.018 0.000 0.983 158 E CA 0.498 56.910 56.400 0.020 0.000 0.861 158 E CB 0.314 30.023 29.700 0.014 0.000 0.817 158 E HN 0.455 nan 8.360 nan 0.000 0.485 159 E N 1.133 121.344 120.200 0.019 0.000 2.304 159 E HA 0.418 4.768 4.350 -0.000 0.000 0.277 159 E C -1.261 175.351 176.600 0.020 0.000 0.898 159 E CA -0.942 55.467 56.400 0.015 0.000 0.764 159 E CB 2.185 31.891 29.700 0.009 0.000 1.216 159 E HN -0.026 nan 8.360 nan 0.000 0.419 160 V N 1.385 121.310 119.914 0.019 0.000 2.823 160 V HA 0.370 4.490 4.120 -0.000 0.000 0.312 160 V C 0.220 176.323 176.094 0.015 0.000 1.072 160 V CA -0.985 61.331 62.300 0.027 0.000 0.937 160 V CB 1.898 33.750 31.823 0.048 0.000 1.013 160 V HN 0.810 nan 8.190 nan 0.000 0.430 161 S N 2.287 117.999 115.700 0.019 0.000 2.533 161 S HA 0.109 4.579 4.470 -0.000 0.000 0.282 161 S C 0.954 175.562 174.600 0.014 0.000 1.304 161 S CA -0.418 57.790 58.200 0.014 0.000 1.063 161 S CB 0.361 63.570 63.200 0.015 0.000 0.881 161 S HN 0.687 nan 8.310 nan 0.000 0.493 162 L N 5.793 127.018 121.223 0.002 0.000 2.349 162 L HA -0.047 4.293 4.340 -0.000 0.000 0.220 162 L C 2.177 179.058 176.870 0.017 0.000 1.130 162 L CA 1.866 56.702 54.840 -0.006 0.000 0.791 162 L CB -0.789 41.260 42.059 -0.016 0.000 0.918 162 L HN 0.854 nan 8.230 nan 0.000 0.444 163 K N -0.220 120.200 120.400 0.033 0.000 1.984 163 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 163 K C 1.863 178.522 176.600 0.098 0.000 1.046 163 K CA 1.881 58.204 56.287 0.061 0.000 0.934 163 K CB -0.212 32.315 32.500 0.043 0.000 0.717 163 K HN 0.456 nan 8.250 nan 0.000 0.438 164 E N 0.661 120.907 120.200 0.077 0.000 2.153 164 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 164 E C 2.038 178.724 176.600 0.144 0.000 0.988 164 E CA 0.800 57.271 56.400 0.118 0.000 0.811 164 E CB -0.075 29.673 29.700 0.080 0.000 0.746 164 E HN 0.193 nan 8.360 nan 0.000 0.466 165 L N 1.370 122.630 121.223 0.062 0.000 2.046 165 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 165 L C 1.833 178.690 176.870 -0.022 0.000 1.077 165 L CA 1.857 56.681 54.840 -0.026 0.000 0.747 165 L CB -0.173 41.848 42.059 -0.065 0.000 0.896 165 L HN -0.017 nan 8.230 nan 0.000 0.432 166 D N -1.868 118.554 120.400 0.036 0.000 2.183 166 D HA -0.169 4.471 4.640 -0.000 0.000 0.205 166 D C 1.986 178.343 176.300 0.095 0.000 0.962 166 D CA 0.657 54.680 54.000 0.039 0.000 0.849 166 D CB 0.016 40.843 40.800 0.044 0.000 0.978 166 D HN 0.343 nan 8.370 nan 0.000 0.488 167 F N 1.393 121.357 119.950 0.025 0.000 2.293 167 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 167 F C 1.956 177.780 175.800 0.039 0.000 1.086 167 F CA 1.093 59.114 58.000 0.035 0.000 1.375 167 F CB 0.244 39.263 39.000 0.032 0.000 1.045 167 F HN -0.167 nan 8.300 nan 0.000 0.516 168 K N -0.119 120.409 120.400 0.214 0.000 2.098 168 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 168 K C 2.012 178.714 176.600 0.169 0.000 1.051 168 K CA 0.957 57.374 56.287 0.216 0.000 0.957 168 K CB -0.080 32.785 32.500 0.609 0.000 0.738 168 K HN 0.189 nan 8.250 nan 0.000 0.447 169 I N 2.318 122.960 120.570 0.121 0.000 2.091 169 I HA -0.324 3.846 4.170 -0.000 0.000 0.239 169 I C 2.550 178.699 176.117 0.053 0.000 1.061 169 I CA 1.765 63.117 61.300 0.087 0.000 1.317 169 I CB -1.247 36.725 38.000 -0.048 0.000 1.031 169 I HN 0.265 nan 8.210 nan 0.000 0.401 170 R N 1.032 121.508 120.500 -0.039 0.000 2.120 170 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 170 R C 2.101 178.337 176.300 -0.108 0.000 1.123 170 R CA 1.286 57.344 56.100 -0.071 0.000 0.975 170 R CB -0.812 29.451 30.300 -0.062 0.000 0.866 170 R HN 0.444 nan 8.270 nan 0.000 0.446 171 Q N 0.586 120.237 119.800 -0.248 0.000 2.112 171 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 171 Q C 1.468 177.343 176.000 -0.208 0.000 0.987 171 Q CA 2.264 57.854 55.803 -0.355 0.000 0.858 171 Q CB -0.072 28.354 28.738 -0.520 0.000 0.905 171 Q HN 0.693 nan 8.270 nan 0.000 0.420 172 H N -0.489 118.603 119.070 0.036 0.000 2.317 172 H HA -0.026 4.530 4.556 -0.000 0.000 0.304 172 H C 2.186 177.580 175.328 0.111 0.000 1.067 172 H CA 1.233 57.330 56.048 0.081 0.000 1.352 172 H CB -0.035 29.816 29.762 0.148 0.000 1.398 172 H HN 0.145 nan 8.280 nan 0.000 0.510 173 L N 0.201 121.579 121.223 0.260 0.000 2.064 173 L HA -0.247 4.093 4.340 -0.000 0.000 0.216 173 L C 2.285 179.224 176.870 0.116 0.000 1.077 173 L CA 0.998 55.965 54.840 0.213 0.000 0.766 173 L CB -0.559 41.540 42.059 0.065 0.000 0.890 173 L HN 0.185 nan 8.230 nan 0.000 0.435 174 V N -0.584 119.362 119.914 0.053 0.000 2.515 174 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 174 V C 2.034 178.156 176.094 0.047 0.000 1.058 174 V CA 1.686 64.014 62.300 0.046 0.000 1.064 174 V CB -0.359 31.493 31.823 0.047 0.000 0.675 174 V HN 0.420 nan 8.190 nan 0.000 0.461 175 K N -0.595 119.832 120.400 0.046 0.000 2.358 175 K HA 0.229 4.549 4.320 -0.000 0.000 0.200 175 K C 0.888 177.494 176.600 0.010 0.000 1.030 175 K CA 0.081 56.387 56.287 0.032 0.000 1.097 175 K CB 0.305 32.824 32.500 0.032 0.000 0.862 175 K HN 0.486 nan 8.250 nan 0.000 0.534 176 N N -1.037 117.661 118.700 -0.003 0.000 2.160 176 N HA 0.036 4.776 4.740 -0.000 0.000 0.242 176 N C 0.221 175.537 175.510 -0.323 0.000 1.204 176 N CA 0.262 53.210 53.050 -0.170 0.000 0.813 176 N CB 0.527 38.872 38.487 -0.236 0.000 1.384 176 N HN 0.051 nan 8.380 nan 0.000 0.476 177 Y N 1.343 121.667 120.300 0.040 0.000 2.681 177 Y HA 0.358 4.908 4.550 0.000 0.000 0.267 177 Y C 0.854 176.768 175.900 0.024 0.000 1.166 177 Y CA -0.242 57.879 58.100 0.034 0.000 1.209 177 Y CB 0.860 39.337 38.460 0.029 0.000 1.161 177 Y HN 0.037 nan 8.280 nan 0.000 0.534 178 G N 2.073 110.937 108.800 0.107 0.000 2.387 178 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.270 178 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.270 178 G C -0.961 173.969 174.900 0.050 0.000 0.957 178 G CA 0.054 45.202 45.100 0.080 0.000 1.352 178 G HN 0.278 nan 8.290 nan 0.000 0.457 179 L N 2.133 123.363 121.223 0.012 0.000 2.362 179 L HA 0.818 5.158 4.340 -0.000 0.000 0.271 179 L C 0.641 177.488 176.870 -0.038 0.000 1.002 179 L CA -1.045 53.727 54.840 -0.113 0.000 0.818 179 L CB 1.069 42.976 42.059 -0.253 0.000 1.298 179 L HN 0.778 nan 8.230 nan 0.000 0.420 180 Y N 1.925 122.238 120.300 0.021 0.000 4.841 180 Y HA -0.208 4.342 4.550 -0.000 0.000 0.242 180 Y C -0.218 175.694 175.900 0.020 0.000 1.002 180 Y CA 0.600 58.710 58.100 0.017 0.000 2.011 180 Y CB -1.707 36.756 38.460 0.006 0.000 1.554 180 Y HN 0.533 nan 8.280 nan 0.000 0.618 181 K N 0.654 121.143 120.400 0.147 0.000 2.562 181 K HA 0.671 4.991 4.320 -0.000 0.000 0.206 181 K C 0.938 177.588 176.600 0.083 0.000 1.033 181 K CA 0.552 56.900 56.287 0.102 0.000 1.029 181 K CB 0.970 33.519 32.500 0.082 0.000 1.393 181 K HN 0.424 nan 8.250 nan 0.000 0.539 182 G N 1.067 109.916 108.800 0.082 0.000 2.545 182 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.211 182 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.211 182 G C 0.549 175.489 174.900 0.066 0.000 1.167 182 G CA -0.040 45.101 45.100 0.069 0.000 1.151 182 G HN 0.263 nan 8.290 nan 0.000 0.581 183 T N -0.143 114.444 114.554 0.055 0.000 3.160 183 T HA 0.346 4.696 4.350 -0.000 0.000 0.257 183 T C 0.957 175.670 174.700 0.022 0.000 1.147 183 T CA 1.599 63.722 62.100 0.038 0.000 1.064 183 T CB -0.587 68.300 68.868 0.031 0.000 0.949 183 T HN 1.157 nan 8.240 nan 0.000 0.526 184 T N 2.266 116.834 114.554 0.024 0.000 2.743 184 T HA 0.556 4.906 4.350 -0.000 0.000 0.293 184 T C 0.613 175.308 174.700 -0.009 0.000 0.945 184 T CA -0.876 61.215 62.100 -0.015 0.000 1.030 184 T CB 1.351 70.199 68.868 -0.034 0.000 0.912 184 T HN 0.619 nan 8.240 nan 0.000 0.483 185 K N 0.907 121.289 120.400 -0.030 0.000 1.615 185 K HA -0.035 4.285 4.320 -0.000 0.000 0.100 185 K C -0.712 175.909 176.600 0.034 0.000 2.253 185 K CA -0.569 55.710 56.287 -0.014 0.000 1.055 185 K CB -0.079 32.540 32.500 0.198 0.000 2.464 185 K HN 0.453 nan 8.250 nan 0.000 0.379 186 Y N 2.020 122.286 120.300 -0.057 0.000 2.353 186 Y HA 0.628 5.178 4.550 -0.000 0.000 0.340 186 Y C 0.059 175.917 175.900 -0.070 0.000 0.972 186 Y CA 0.702 58.774 58.100 -0.046 0.000 1.157 186 Y CB 1.728 40.170 38.460 -0.029 0.000 1.157 186 Y HN 0.410 nan 8.280 nan 0.000 0.495 187 G N 4.623 113.067 108.800 -0.595 0.000 2.488 187 G HA2 0.465 4.425 3.960 -0.000 0.000 0.301 187 G HA3 0.465 4.425 3.960 -0.000 0.000 0.301 187 G C -2.066 172.589 174.900 -0.409 0.000 1.339 187 G CA -1.149 43.680 45.100 -0.452 0.000 0.803 187 G HN 0.225 nan 8.290 nan 0.000 0.482 188 K N 0.780 121.021 120.400 -0.265 0.000 2.652 188 K HA 0.361 4.681 4.320 -0.000 0.000 0.249 188 K C -0.710 175.803 176.600 -0.145 0.000 0.986 188 K CA -0.433 55.735 56.287 -0.198 0.000 0.867 188 K CB 1.896 34.290 32.500 -0.177 0.000 1.201 188 K HN 0.532 nan 8.250 nan 0.000 0.450 189 I N 2.456 122.947 120.570 -0.132 0.000 2.416 189 I HA 0.095 4.265 4.170 -0.000 0.000 0.288 189 I C 0.877 176.929 176.117 -0.108 0.000 1.051 189 I CA -0.225 61.004 61.300 -0.119 0.000 1.375 189 I CB 0.676 38.607 38.000 -0.115 0.000 1.407 189 I HN 0.455 nan 8.210 nan 0.000 0.516 190 T N 5.111 119.601 114.554 -0.106 0.000 2.947 190 T HA 0.540 4.890 4.350 -0.000 0.000 0.337 190 T C -0.237 174.399 174.700 -0.107 0.000 1.139 190 T CA -0.656 61.387 62.100 -0.095 0.000 0.992 190 T CB -0.033 68.788 68.868 -0.078 0.000 1.043 190 T HN 0.335 nan 8.240 nan 0.000 0.498 191 I N 3.725 124.233 120.570 -0.104 0.000 2.471 191 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 191 I C 0.177 176.238 176.117 -0.093 0.000 1.079 191 I CA -0.642 60.591 61.300 -0.111 0.000 1.398 191 I CB 0.222 38.159 38.000 -0.105 0.000 1.403 191 I HN 0.528 nan 8.210 nan 0.000 0.530 192 N N 6.713 125.352 118.700 -0.102 0.000 2.499 192 N HA 0.425 5.165 4.740 -0.000 0.000 0.281 192 N C 0.319 175.790 175.510 -0.065 0.000 1.098 192 N CA -0.337 52.666 53.050 -0.078 0.000 0.979 192 N CB 2.209 40.647 38.487 -0.082 0.000 1.121 192 N HN 0.555 nan 8.380 nan 0.000 0.466 193 L N -0.131 121.064 121.223 -0.048 0.000 2.860 193 L HA 0.354 4.694 4.340 -0.000 0.000 0.251 193 L C 0.304 177.159 176.870 -0.027 0.000 1.041 193 L CA 0.169 54.986 54.840 -0.039 0.000 0.985 193 L CB 0.197 42.233 42.059 -0.038 0.000 1.656 193 L HN 0.318 nan 8.230 nan 0.000 0.526 194 K N -0.811 119.575 120.400 -0.024 0.000 2.571 194 K HA 0.234 4.554 4.320 -0.000 0.000 0.289 194 K C -0.825 175.767 176.600 -0.014 0.000 1.028 194 K CA -0.506 55.771 56.287 -0.016 0.000 0.895 194 K CB 1.028 33.520 32.500 -0.014 0.000 1.534 194 K HN -0.207 nan 8.250 nan 0.000 0.421 195 D N 0.514 120.909 120.400 -0.009 0.000 2.389 195 D HA 0.065 4.705 4.640 -0.000 0.000 0.250 195 D C 0.120 176.416 176.300 -0.008 0.000 1.136 195 D CA 1.297 55.293 54.000 -0.006 0.000 0.945 195 D CB 0.144 40.942 40.800 -0.003 0.000 0.890 195 D HN 0.612 nan 8.370 nan 0.000 0.525 196 G N 0.306 109.099 108.800 -0.011 0.000 4.163 196 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.210 196 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.210 196 G C -0.004 174.887 174.900 -0.016 0.000 1.036 196 G CA -0.402 44.691 45.100 -0.012 0.000 0.844 196 G HN 0.081 nan 8.290 nan 0.000 0.428 197 E N 1.240 121.428 120.200 -0.020 0.000 2.145 197 E HA 0.602 4.952 4.350 -0.000 0.000 0.270 197 E C -0.812 175.770 176.600 -0.031 0.000 0.906 197 E CA -0.490 55.895 56.400 -0.025 0.000 0.761 197 E CB 0.878 30.563 29.700 -0.026 0.000 1.116 197 E HN 0.035 nan 8.360 nan 0.000 0.408 198 K N 4.206 124.586 120.400 -0.033 0.000 2.578 198 K HA 0.257 4.577 4.320 -0.000 0.000 0.250 198 K C -1.068 175.507 176.600 -0.042 0.000 0.955 198 K CA -0.617 55.647 56.287 -0.039 0.000 0.825 198 K CB 1.875 34.355 32.500 -0.033 0.000 1.151 198 K HN 0.510 nan 8.250 nan 0.000 0.432 199 Q N 1.518 121.288 119.800 -0.051 0.000 2.528 199 Q HA 0.599 4.939 4.340 -0.000 0.000 0.289 199 Q C -1.016 174.945 176.000 -0.065 0.000 1.091 199 Q CA -1.193 54.577 55.803 -0.054 0.000 0.797 199 Q CB 2.512 31.219 28.738 -0.051 0.000 1.466 199 Q HN 0.432 nan 8.270 nan 0.000 0.436 200 E N 0.083 120.243 120.200 -0.066 0.000 2.458 200 E HA 0.644 4.994 4.350 -0.000 0.000 0.278 200 E C -1.255 175.300 176.600 -0.075 0.000 1.004 200 E CA -0.896 55.457 56.400 -0.077 0.000 0.823 200 E CB 2.354 32.004 29.700 -0.083 0.000 1.396 200 E HN 0.471 nan 8.360 nan 0.000 0.463 201 I N 1.366 121.885 120.570 -0.083 0.000 2.531 201 I HA 0.176 4.346 4.170 -0.000 0.000 0.283 201 I C -1.024 175.041 176.117 -0.085 0.000 1.083 201 I CA -0.829 60.428 61.300 -0.071 0.000 1.071 201 I CB 1.539 39.504 38.000 -0.058 0.000 1.210 201 I HN 0.437 nan 8.210 nan 0.000 0.450 202 D N 5.751 126.102 120.400 -0.081 0.000 2.533 202 D HA 0.004 4.644 4.640 -0.000 0.000 0.236 202 D C 0.733 176.986 176.300 -0.079 0.000 1.137 202 D CA 0.694 54.631 54.000 -0.105 0.000 0.867 202 D CB 1.116 41.880 40.800 -0.059 0.000 1.170 202 D HN 0.488 nan 8.370 nan 0.000 0.474 203 L N 3.108 124.251 121.223 -0.132 0.000 2.558 203 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 203 L C 2.268 179.153 176.870 0.024 0.000 1.128 203 L CA 0.311 55.105 54.840 -0.076 0.000 0.868 203 L CB 0.053 42.009 42.059 -0.171 0.000 1.006 203 L HN 0.542 nan 8.230 nan 0.000 0.454 204 G N -0.689 108.126 108.800 0.024 0.000 2.534 204 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.217 204 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.217 204 G C -0.081 174.898 174.900 0.133 0.000 1.128 204 G CA 0.408 45.599 45.100 0.151 0.000 0.784 204 G HN 0.289 nan 8.290 nan 0.000 0.542 205 D N -1.683 118.775 120.400 0.097 0.000 2.878 205 D HA 0.138 4.778 4.640 -0.000 0.000 0.211 205 D C 0.292 176.638 176.300 0.077 0.000 1.271 205 D CA -0.648 53.405 54.000 0.089 0.000 0.845 205 D CB 0.909 41.754 40.800 0.075 0.000 1.679 205 D HN 0.118 nan 8.370 nan 0.000 0.536 206 K N 2.545 122.998 120.400 0.088 0.000 2.627 206 K HA 0.132 4.452 4.320 -0.000 0.000 0.212 206 K C 0.993 177.652 176.600 0.097 0.000 1.041 206 K CA -0.311 56.028 56.287 0.088 0.000 1.205 206 K CB 0.151 32.708 32.500 0.095 0.000 0.936 206 K HN 0.149 nan 8.250 nan 0.000 0.489 207 L N 1.387 122.663 121.223 0.089 0.000 2.711 207 L HA 0.005 4.345 4.340 -0.000 0.000 0.242 207 L C -0.174 176.724 176.870 0.046 0.000 1.153 207 L CA 0.947 55.863 54.840 0.125 0.000 0.898 207 L CB -0.505 41.614 42.059 0.100 0.000 1.044 207 L HN 0.214 nan 8.230 nan 0.000 0.437 208 Q N -0.551 119.256 119.800 0.011 0.000 2.664 208 Q HA 0.119 4.459 4.340 -0.000 0.000 0.223 208 Q C 0.521 176.506 176.000 -0.026 0.000 1.298 208 Q CA 0.075 55.828 55.803 -0.083 0.000 0.965 208 Q CB -0.223 28.486 28.738 -0.047 0.000 1.510 208 Q HN 0.536 nan 8.270 nan 0.000 0.567 209 F N -0.680 119.276 119.950 0.011 0.000 2.678 209 F HA 0.240 4.767 4.527 -0.000 0.000 0.291 209 F C 1.627 177.430 175.800 0.006 0.000 1.123 209 F CA 0.044 58.050 58.000 0.010 0.000 1.395 209 F CB 0.117 39.123 39.000 0.009 0.000 1.121 209 F HN 0.337 nan 8.300 nan 0.000 0.592 210 E N 3.236 123.326 120.200 -0.183 0.000 2.166 210 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 210 E C 1.846 178.424 176.600 -0.037 0.000 0.967 210 E CA 0.979 57.355 56.400 -0.040 0.000 0.840 210 E CB -0.472 29.140 29.700 -0.145 0.000 0.795 210 E HN 0.635 nan 8.360 nan 0.000 0.470 211 R N 0.159 120.609 120.500 -0.084 0.000 2.236 211 R HA 0.174 4.514 4.340 -0.000 0.000 0.208 211 R C 2.267 178.556 176.300 -0.019 0.000 1.036 211 R CA 0.724 56.793 56.100 -0.052 0.000 1.001 211 R CB -0.665 29.593 30.300 -0.071 0.000 0.896 211 R HN 0.079 nan 8.270 nan 0.000 0.464 212 M N 1.422 121.024 119.600 0.003 0.000 2.623 212 M HA -0.035 4.445 4.480 -0.000 0.000 0.258 212 M C 1.709 178.022 176.300 0.023 0.000 1.067 212 M CA 1.360 56.675 55.300 0.025 0.000 1.068 212 M CB -0.009 32.624 32.600 0.056 0.000 1.409 212 M HN 0.522 nan 8.290 nan 0.000 0.504 213 G N -0.841 107.969 108.800 0.018 0.000 2.539 213 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.215 213 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.215 213 G C 0.395 175.298 174.900 0.005 0.000 1.141 213 G CA -0.222 44.887 45.100 0.015 0.000 0.806 213 G HN 0.293 nan 8.290 nan 0.000 0.533 214 D N 0.710 121.109 120.400 -0.003 0.000 2.515 214 D HA 0.146 4.786 4.640 -0.000 0.000 0.232 214 D C 0.392 176.689 176.300 -0.007 0.000 1.157 214 D CA 0.547 54.542 54.000 -0.009 0.000 0.871 214 D CB 1.337 42.127 40.800 -0.018 0.000 1.200 214 D HN 0.178 nan 8.370 nan 0.000 0.466 215 V N 0.640 120.550 119.914 -0.008 0.000 2.823 215 V HA 0.658 4.778 4.120 -0.000 0.000 0.312 215 V C -0.825 175.263 176.094 -0.011 0.000 1.072 215 V CA -1.013 61.283 62.300 -0.006 0.000 0.937 215 V CB 2.212 34.034 31.823 -0.002 0.000 1.013 215 V HN 0.297 nan 8.190 nan 0.000 0.430 216 L N 2.451 123.667 121.223 -0.011 0.000 2.333 216 L HA 0.665 5.005 4.340 -0.000 0.000 0.263 216 L C -0.580 176.283 176.870 -0.010 0.000 1.014 216 L CA -0.595 54.236 54.840 -0.016 0.000 0.820 216 L CB 2.195 44.237 42.059 -0.029 0.000 1.352 216 L HN 0.792 nan 8.230 nan 0.000 0.421 217 N N 0.165 118.858 118.700 -0.012 0.000 2.455 217 N HA 0.282 5.022 4.740 -0.000 0.000 0.280 217 N C 0.781 176.288 175.510 -0.005 0.000 1.055 217 N CA -0.286 52.760 53.050 -0.006 0.000 0.961 217 N CB 1.637 40.120 38.487 -0.006 0.000 1.121 217 N HN 0.427 nan 8.380 nan 0.000 0.476 218 S N 1.876 117.578 115.700 0.004 0.000 2.343 218 S HA -0.126 4.344 4.470 -0.000 0.000 0.219 218 S C 1.120 175.724 174.600 0.007 0.000 1.033 218 S CA 1.437 59.644 58.200 0.011 0.000 1.014 218 S CB 0.016 63.228 63.200 0.021 0.000 0.915 218 S HN 0.510 nan 8.310 nan 0.000 0.435 219 K N 1.305 121.709 120.400 0.007 0.000 2.444 219 K HA 0.189 4.509 4.320 -0.000 0.000 0.193 219 K C 0.982 177.583 176.600 0.002 0.000 1.024 219 K CA 0.325 56.616 56.287 0.008 0.000 1.077 219 K CB -0.116 32.390 32.500 0.010 0.000 0.833 219 K HN 0.181 nan 8.250 nan 0.000 0.517 220 D N 0.997 121.394 120.400 -0.004 0.000 2.084 220 D HA -0.021 4.619 4.640 -0.000 0.000 0.199 220 D C 0.584 176.875 176.300 -0.015 0.000 0.981 220 D CA 0.506 54.501 54.000 -0.009 0.000 0.841 220 D CB -0.122 40.670 40.800 -0.012 0.000 0.997 220 D HN 0.086 nan 8.370 nan 0.000 0.454 221 I N 1.855 122.410 120.570 -0.024 0.000 3.087 221 I HA -0.198 3.972 4.170 -0.000 0.000 0.318 221 I C 1.748 177.847 176.117 -0.030 0.000 1.209 221 I CA 0.428 61.705 61.300 -0.038 0.000 1.460 221 I CB 0.225 38.191 38.000 -0.056 0.000 1.306 221 I HN 0.094 nan 8.210 nan 0.000 0.560 222 N N 4.531 123.208 118.700 -0.039 0.000 2.513 222 N HA 0.117 4.857 4.740 -0.000 0.000 0.196 222 N C -0.220 175.263 175.510 -0.045 0.000 1.041 222 N CA 0.752 53.786 53.050 -0.027 0.000 0.916 222 N CB 0.679 39.153 38.487 -0.021 0.000 1.172 222 N HN 0.557 nan 8.380 nan 0.000 0.444 223 K N 0.889 121.229 120.400 -0.100 0.000 2.616 223 K HA 0.376 4.696 4.320 -0.000 0.000 0.255 223 K C -1.089 175.350 176.600 -0.268 0.000 0.995 223 K CA -0.356 55.811 56.287 -0.200 0.000 0.860 223 K CB 2.461 34.825 32.500 -0.228 0.000 1.264 223 K HN 0.048 nan 8.250 nan 0.000 0.451 224 I N 1.990 122.382 120.570 -0.296 0.000 2.720 224 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 224 I C -0.095 175.796 176.117 -0.376 0.000 1.090 224 I CA 0.031 61.165 61.300 -0.276 0.000 1.384 224 I CB 0.840 38.704 38.000 -0.228 0.000 1.420 224 I HN 0.540 nan 8.210 nan 0.000 0.575 225 E N 3.318 123.368 120.200 -0.250 0.000 2.349 225 E HA 0.396 4.746 4.350 -0.000 0.000 0.290 225 E C -1.587 174.943 176.600 -0.117 0.000 0.901 225 E CA -0.401 55.883 56.400 -0.192 0.000 0.800 225 E CB 2.362 31.978 29.700 -0.141 0.000 1.303 225 E HN 0.215 nan 8.360 nan 0.000 0.397 226 V N 1.597 121.450 119.914 -0.101 0.000 2.881 226 V HA 0.701 4.821 4.120 -0.000 0.000 0.316 226 V C -0.155 175.888 176.094 -0.086 0.000 1.070 226 V CA -0.538 61.697 62.300 -0.108 0.000 0.976 226 V CB 2.239 33.978 31.823 -0.139 0.000 1.038 226 V HN 0.698 nan 8.190 nan 0.000 0.446 227 T N 3.764 118.260 114.554 -0.097 0.000 2.971 227 T HA 0.595 4.945 4.350 -0.000 0.000 0.304 227 T C -0.919 173.719 174.700 -0.103 0.000 1.038 227 T CA -0.401 61.651 62.100 -0.080 0.000 1.007 227 T CB 1.133 69.967 68.868 -0.058 0.000 1.055 227 T HN 0.415 nan 8.240 nan 0.000 0.451 228 L N 2.728 123.894 121.223 -0.097 0.000 2.329 228 L HA 0.665 5.005 4.340 -0.000 0.000 0.279 228 L C -0.030 176.778 176.870 -0.104 0.000 1.014 228 L CA -1.004 53.767 54.840 -0.116 0.000 0.814 228 L CB 1.855 43.838 42.059 -0.128 0.000 1.257 228 L HN 0.479 nan 8.230 nan 0.000 0.424 229 K N 3.225 123.591 120.400 -0.057 0.000 2.483 229 K HA 0.420 4.740 4.320 -0.000 0.000 0.256 229 K C -0.808 175.784 176.600 -0.013 0.000 0.961 229 K CA -0.475 55.816 56.287 0.007 0.000 0.873 229 K CB 1.504 34.144 32.500 0.234 0.000 1.107 229 K HN 0.595 nan 8.250 nan 0.000 0.432 230 Q N 0.000 119.726 119.800 -0.124 0.000 2.315 230 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 230 Q CA 0.000 55.745 55.803 -0.096 0.000 1.022 230 Q CB 0.000 28.630 28.738 -0.181 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481