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_X 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 0.000 174.607 174.600 0.012 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 1.188 116.897 115.700 0.015 0.000 2.560 130 S HA 0.272 4.745 4.470 0.005 0.000 0.284 130 S C 0.137 174.748 174.600 0.018 0.000 1.327 130 S CA 0.262 58.471 58.200 0.016 0.000 1.055 130 S CB 0.433 63.644 63.200 0.017 0.000 0.868 130 S HN 0.607 nan 8.310 nan 0.000 0.506 131 E N 2.923 123.131 120.200 0.014 0.000 3.037 131 E HA 0.180 4.534 4.350 0.005 0.000 0.220 131 E C -0.922 175.683 176.600 0.008 0.000 1.142 131 E CA -0.330 56.076 56.400 0.010 0.000 0.888 131 E CB 1.121 30.821 29.700 -0.001 0.000 1.329 131 E HN 0.509 nan 8.360 nan 0.000 0.409 132 T N 2.198 116.764 114.554 0.019 0.000 2.869 132 T HA 0.101 4.454 4.350 0.005 0.000 0.295 132 T C 0.419 175.117 174.700 -0.004 0.000 0.987 132 T CA -0.694 61.414 62.100 0.013 0.000 1.109 132 T CB 0.327 69.208 68.868 0.022 0.000 0.932 132 T HN 0.331 nan 8.240 nan 0.000 0.518 133 N N 1.737 120.411 118.700 -0.043 0.000 2.949 133 N HA 0.092 4.835 4.740 0.005 0.000 0.243 133 N C -0.077 175.274 175.510 -0.266 0.000 1.113 133 N CA -0.495 52.482 53.050 -0.122 0.000 0.980 133 N CB 0.605 39.023 38.487 -0.115 0.000 1.256 133 N HN 0.483 nan 8.380 nan 0.000 0.508 134 T N 0.830 115.288 114.554 -0.160 0.000 2.860 134 T HA 0.079 4.432 4.350 0.005 0.000 0.299 134 T C -0.519 173.966 174.700 -0.357 0.000 1.045 134 T CA -0.060 61.930 62.100 -0.183 0.000 1.071 134 T CB 0.339 69.190 68.868 -0.029 0.000 0.985 134 T HN 0.484 nan 8.240 nan 0.000 0.537 135 H N 4.142 123.217 119.070 0.010 0.000 2.589 135 H HA 0.427 4.985 4.556 0.003 0.000 0.335 135 H C -0.334 174.912 175.328 -0.137 0.000 1.019 135 H CA -0.580 55.478 56.048 0.016 0.000 1.213 135 H CB 1.069 30.890 29.762 0.097 0.000 1.472 135 H HN 0.568 nan 8.280 nan 0.000 0.508 136 L N 0.026 121.252 121.223 0.005 0.000 2.342 136 L HA 0.607 4.950 4.340 0.005 0.000 0.271 136 L C -1.035 175.856 176.870 0.035 0.000 1.008 136 L CA -1.090 53.644 54.840 -0.176 0.000 0.818 136 L CB 1.319 43.300 42.059 -0.129 0.000 1.296 136 L HN 0.095 nan 8.230 nan 0.000 0.427 137 F N 1.427 121.350 119.950 -0.044 0.000 2.408 137 F HA 0.603 5.132 4.527 0.004 0.000 0.344 137 F C 0.285 175.996 175.800 -0.148 0.000 1.112 137 F CA -1.315 56.640 58.000 -0.074 0.000 1.096 137 F CB 1.605 40.575 39.000 -0.050 0.000 1.129 137 F HN 0.127 nan 8.300 nan 0.000 0.486 138 V N 4.289 124.181 119.914 -0.038 0.000 2.483 138 V HA 0.444 4.568 4.120 0.005 0.000 0.295 138 V C -0.532 175.501 176.094 -0.100 0.000 1.035 138 V CA -0.787 61.377 62.300 -0.226 0.000 0.896 138 V CB 1.689 33.078 31.823 -0.723 0.000 0.986 138 V HN 0.726 nan 8.190 nan 0.000 0.447 139 N N 4.509 123.161 118.700 -0.079 0.000 2.558 139 N HA 0.313 5.057 4.740 0.005 0.000 0.285 139 N C -1.127 174.360 175.510 -0.038 0.000 1.112 139 N CA -0.669 52.364 53.050 -0.029 0.000 0.857 139 N CB 2.085 40.568 38.487 -0.008 0.000 1.376 139 N HN 0.555 nan 8.380 nan 0.000 0.526 140 K N 0.957 121.355 120.400 -0.005 0.000 2.276 140 K HA 0.337 4.660 4.320 0.005 0.000 0.283 140 K C -0.073 176.479 176.600 -0.081 0.000 1.044 140 K CA -0.511 55.732 56.287 -0.073 0.000 0.944 140 K CB 1.618 34.109 32.500 -0.014 0.000 1.012 140 K HN 0.183 nan 8.250 nan 0.000 0.472 141 V N 4.679 124.491 119.914 -0.171 0.000 2.247 141 V HA 0.077 4.200 4.120 0.005 0.000 0.262 141 V C -0.571 175.434 176.094 -0.147 0.000 1.096 141 V CA -0.616 61.629 62.300 -0.091 0.000 0.895 141 V CB -0.765 31.032 31.823 -0.043 0.000 1.141 141 V HN 0.668 nan 8.190 nan 0.000 0.478 142 Y N 3.599 123.913 120.300 0.023 0.000 3.007 142 Y HA 0.448 5.001 4.550 0.005 0.000 0.390 142 Y C 1.624 177.534 175.900 0.017 0.000 1.065 142 Y CA 0.764 58.877 58.100 0.021 0.000 1.845 142 Y CB -0.316 38.156 38.460 0.020 0.000 1.828 142 Y HN 0.836 nan 8.280 nan 0.000 0.458 143 G N 0.414 109.270 108.800 0.094 0.000 2.528 143 G HA2 -0.320 3.643 3.960 0.005 0.000 0.262 143 G HA3 -0.320 3.643 3.960 0.005 0.000 0.262 143 G C 1.116 176.058 174.900 0.070 0.000 1.200 143 G CA -0.393 44.748 45.100 0.069 0.000 0.951 143 G HN 0.743 nan 8.290 nan 0.000 0.566 144 G N 0.844 109.677 108.800 0.055 0.000 3.311 144 G HA2 0.285 4.248 3.960 0.005 0.000 0.207 144 G HA3 0.285 4.248 3.960 0.005 0.000 0.207 144 G C 0.336 175.270 174.900 0.057 0.000 1.195 144 G CA 1.175 46.302 45.100 0.046 0.000 1.429 144 G HN 0.831 nan 8.290 nan 0.000 0.523 145 N N -0.301 118.452 118.700 0.089 0.000 2.264 145 N HA 0.493 5.236 4.740 0.005 0.000 0.288 145 N C -1.598 173.994 175.510 0.136 0.000 1.094 145 N CA -0.634 52.482 53.050 0.109 0.000 0.817 145 N CB 2.567 41.140 38.487 0.144 0.000 1.604 145 N HN 0.001 nan 8.380 nan 0.000 0.473 146 L N 1.079 122.370 121.223 0.115 0.000 2.528 146 L HA 0.470 4.813 4.340 0.005 0.000 0.267 146 L C -1.703 175.232 176.870 0.109 0.000 0.961 146 L CA -0.410 54.500 54.840 0.116 0.000 0.866 146 L CB 1.833 43.928 42.059 0.060 0.000 1.248 146 L HN 0.416 nan 8.230 nan 0.000 0.404 147 D N 5.059 125.555 120.400 0.160 0.000 2.373 147 D HA 0.585 5.228 4.640 0.005 0.000 0.227 147 D C -0.004 176.357 176.300 0.102 0.000 1.091 147 D CA 0.122 54.198 54.000 0.127 0.000 0.840 147 D CB 2.025 42.924 40.800 0.164 0.000 1.060 147 D HN 0.646 nan 8.370 nan 0.000 0.502 148 A N 1.940 124.796 122.820 0.059 0.000 2.287 148 A HA 0.603 4.926 4.320 0.005 0.000 0.317 148 A C -0.108 177.496 177.584 0.034 0.000 1.220 148 A CA -0.621 51.433 52.037 0.028 0.000 0.835 148 A CB 0.857 19.854 19.000 -0.005 0.000 1.180 148 A HN 0.329 nan 8.150 nan 0.000 0.500 149 S N 1.405 117.132 115.700 0.045 0.000 2.472 149 S HA 0.606 5.079 4.470 0.005 0.000 0.303 149 S C -0.205 174.433 174.600 0.062 0.000 1.099 149 S CA -0.459 57.802 58.200 0.101 0.000 1.077 149 S CB 1.269 64.652 63.200 0.305 0.000 1.031 149 S HN 0.975 nan 8.310 nan 0.000 0.487 150 I N 0.953 121.568 120.570 0.075 0.000 2.437 150 I HA 0.880 5.054 4.170 0.005 0.000 0.298 150 I C -0.435 175.799 176.117 0.195 0.000 0.984 150 I CA 0.238 61.618 61.300 0.134 0.000 1.214 150 I CB 1.441 39.439 38.000 -0.004 0.000 1.365 150 I HN 0.531 nan 8.210 nan 0.000 0.469 151 D N 2.753 123.310 120.400 0.262 0.000 2.851 151 D HA 0.589 5.232 4.640 0.005 0.000 0.339 151 D C -1.587 174.857 176.300 0.240 0.000 1.347 151 D CA 0.166 54.308 54.000 0.236 0.000 0.888 151 D CB 1.693 42.640 40.800 0.245 0.000 1.431 151 D HN 0.810 nan 8.370 nan 0.000 0.509 152 S N -0.462 115.325 115.700 0.144 0.000 2.599 152 S HA 0.797 5.270 4.470 0.005 0.000 0.287 152 S C -1.156 173.453 174.600 0.015 0.000 1.105 152 S CA -0.750 57.476 58.200 0.043 0.000 0.899 152 S CB 1.616 64.795 63.200 -0.035 0.000 1.100 152 S HN 0.404 nan 8.310 nan 0.000 0.482 153 F N 0.619 120.478 119.950 -0.152 0.000 2.639 153 F HA 0.787 5.317 4.527 0.005 0.000 0.339 153 F C -0.760 174.973 175.800 -0.110 0.000 1.071 153 F CA -0.591 57.325 58.000 -0.140 0.000 0.994 153 F CB 2.175 41.125 39.000 -0.083 0.000 1.341 153 F HN 0.647 nan 8.300 nan 0.000 0.498 154 S N 2.978 118.148 115.700 -0.882 0.000 2.746 154 S HA 0.490 4.963 4.470 0.005 0.000 0.273 154 S C -0.829 173.610 174.600 -0.269 0.000 1.172 154 S CA -0.452 57.498 58.200 -0.416 0.000 1.116 154 S CB 0.563 63.548 63.200 -0.360 0.000 1.057 154 S HN 0.427 nan 8.310 nan 0.000 0.483 155 I N 3.339 124.040 120.570 0.219 0.000 2.337 155 I HA 0.228 4.401 4.170 0.005 0.000 0.291 155 I C 0.236 176.423 176.117 0.117 0.000 1.046 155 I CA -0.472 61.014 61.300 0.310 0.000 1.324 155 I CB 0.529 38.684 38.000 0.260 0.000 1.409 155 I HN 0.472 nan 8.210 nan 0.000 0.494 156 N N 6.492 125.249 118.700 0.096 0.000 2.295 156 N HA 0.196 4.939 4.740 0.005 0.000 0.221 156 N C -0.331 175.206 175.510 0.045 0.000 1.129 156 N CA 0.062 53.138 53.050 0.045 0.000 0.836 156 N CB 0.360 38.862 38.487 0.026 0.000 1.040 156 N HN 0.600 nan 8.380 nan 0.000 0.494 157 K N -0.538 119.896 120.400 0.056 0.000 2.499 157 K HA 0.192 4.515 4.320 0.005 0.000 0.277 157 K C 0.470 177.091 176.600 0.036 0.000 1.025 157 K CA -0.619 55.692 56.287 0.041 0.000 0.900 157 K CB 1.730 34.256 32.500 0.043 0.000 1.494 157 K HN -0.028 nan 8.250 nan 0.000 0.442 158 E N 0.747 120.962 120.200 0.025 0.000 2.250 158 E HA -0.047 4.306 4.350 0.005 0.000 0.192 158 E C -0.130 176.480 176.600 0.016 0.000 0.986 158 E CA 0.576 56.987 56.400 0.019 0.000 0.849 158 E CB 0.277 29.985 29.700 0.014 0.000 0.797 158 E HN 0.457 nan 8.360 nan 0.000 0.482 159 E N 1.086 121.297 120.200 0.018 0.000 2.304 159 E HA 0.419 4.772 4.350 0.005 0.000 0.277 159 E C -1.263 175.349 176.600 0.019 0.000 0.898 159 E CA -0.954 55.454 56.400 0.013 0.000 0.764 159 E CB 2.179 31.884 29.700 0.008 0.000 1.216 159 E HN -0.027 nan 8.360 nan 0.000 0.419 160 V N 1.379 121.303 119.914 0.017 0.000 2.735 160 V HA 0.366 4.489 4.120 0.005 0.000 0.310 160 V C 0.232 176.334 176.094 0.013 0.000 1.061 160 V CA -0.978 61.337 62.300 0.025 0.000 0.913 160 V CB 1.884 33.733 31.823 0.044 0.000 1.005 160 V HN 0.812 nan 8.190 nan 0.000 0.428 161 S N 2.322 118.033 115.700 0.018 0.000 2.533 161 S HA 0.113 4.586 4.470 0.005 0.000 0.282 161 S C 0.942 175.550 174.600 0.013 0.000 1.304 161 S CA -0.406 57.802 58.200 0.013 0.000 1.063 161 S CB 0.394 63.603 63.200 0.015 0.000 0.881 161 S HN 0.680 nan 8.310 nan 0.000 0.493 162 L N 5.656 126.881 121.223 0.002 0.000 2.349 162 L HA -0.025 4.318 4.340 0.005 0.000 0.220 162 L C 2.184 179.065 176.870 0.018 0.000 1.130 162 L CA 1.816 56.652 54.840 -0.006 0.000 0.791 162 L CB -0.777 41.272 42.059 -0.016 0.000 0.918 162 L HN 0.849 nan 8.230 nan 0.000 0.444 163 K N -0.227 120.193 120.400 0.034 0.000 1.984 163 K HA -0.192 4.131 4.320 0.005 0.000 0.209 163 K C 1.852 178.513 176.600 0.101 0.000 1.046 163 K CA 1.835 58.159 56.287 0.062 0.000 0.934 163 K CB -0.193 32.333 32.500 0.044 0.000 0.717 163 K HN 0.443 nan 8.250 nan 0.000 0.438 164 E N 0.695 120.943 120.200 0.080 0.000 2.160 164 E HA -0.207 4.146 4.350 0.005 0.000 0.195 164 E C 2.044 178.734 176.600 0.151 0.000 0.991 164 E CA 0.897 57.370 56.400 0.123 0.000 0.810 164 E CB -0.096 29.654 29.700 0.084 0.000 0.742 164 E HN 0.194 nan 8.360 nan 0.000 0.466 165 L N 1.356 122.618 121.223 0.066 0.000 2.046 165 L HA -0.188 4.155 4.340 0.005 0.000 0.208 165 L C 1.799 178.658 176.870 -0.018 0.000 1.077 165 L CA 1.842 56.668 54.840 -0.024 0.000 0.747 165 L CB -0.159 41.861 42.059 -0.066 0.000 0.896 165 L HN -0.018 nan 8.230 nan 0.000 0.432 166 D N -1.848 118.576 120.400 0.041 0.000 2.183 166 D HA -0.163 4.480 4.640 0.005 0.000 0.205 166 D C 1.973 178.332 176.300 0.099 0.000 0.962 166 D CA 0.662 54.688 54.000 0.043 0.000 0.849 166 D CB 0.016 40.845 40.800 0.047 0.000 0.978 166 D HN 0.350 nan 8.370 nan 0.000 0.488 167 F N 1.374 121.341 119.950 0.028 0.000 2.293 167 F HA -0.018 4.512 4.527 0.005 0.000 0.300 167 F C 1.962 177.790 175.800 0.047 0.000 1.086 167 F CA 1.061 59.085 58.000 0.039 0.000 1.375 167 F CB 0.260 39.282 39.000 0.035 0.000 1.045 167 F HN -0.170 nan 8.300 nan 0.000 0.516 168 K N -0.136 120.393 120.400 0.215 0.000 2.098 168 K HA -0.050 4.273 4.320 0.005 0.000 0.203 168 K C 2.010 178.737 176.600 0.211 0.000 1.051 168 K CA 0.899 57.332 56.287 0.243 0.000 0.957 168 K CB -0.054 32.815 32.500 0.615 0.000 0.738 168 K HN 0.202 nan 8.250 nan 0.000 0.447 169 I N 2.249 122.895 120.570 0.127 0.000 2.099 169 I HA -0.309 3.864 4.170 0.005 0.000 0.239 169 I C 2.553 178.707 176.117 0.061 0.000 1.066 169 I CA 1.718 63.074 61.300 0.094 0.000 1.324 169 I CB -1.194 36.783 38.000 -0.039 0.000 1.037 169 I HN 0.256 nan 8.210 nan 0.000 0.401 170 R N 1.079 121.559 120.500 -0.032 0.000 2.115 170 R HA -0.187 4.156 4.340 0.005 0.000 0.230 170 R C 2.104 178.344 176.300 -0.101 0.000 1.111 170 R CA 1.276 57.337 56.100 -0.064 0.000 0.976 170 R CB -0.825 29.441 30.300 -0.057 0.000 0.870 170 R HN 0.441 nan 8.270 nan 0.000 0.445 171 Q N 0.636 120.291 119.800 -0.243 0.000 2.112 171 Q HA -0.242 4.102 4.340 0.005 0.000 0.206 171 Q C 1.426 177.303 176.000 -0.205 0.000 0.987 171 Q CA 2.233 57.828 55.803 -0.348 0.000 0.858 171 Q CB -0.078 28.345 28.738 -0.525 0.000 0.905 171 Q HN 0.691 nan 8.270 nan 0.000 0.420 172 H N -0.362 118.727 119.070 0.031 0.000 2.317 172 H HA -0.031 4.528 4.556 0.006 0.000 0.304 172 H C 2.196 177.591 175.328 0.112 0.000 1.067 172 H CA 1.357 57.454 56.048 0.081 0.000 1.352 172 H CB -0.065 29.784 29.762 0.145 0.000 1.398 172 H HN 0.150 nan 8.280 nan 0.000 0.510 173 L N 0.149 121.527 121.223 0.258 0.000 2.064 173 L HA -0.239 4.104 4.340 0.005 0.000 0.216 173 L C 2.279 179.221 176.870 0.120 0.000 1.077 173 L CA 0.939 55.906 54.840 0.212 0.000 0.766 173 L CB -0.577 41.526 42.059 0.072 0.000 0.890 173 L HN 0.179 nan 8.230 nan 0.000 0.435 174 V N -0.571 119.380 119.914 0.060 0.000 2.667 174 V HA -0.204 3.919 4.120 0.005 0.000 0.252 174 V C 2.172 178.295 176.094 0.049 0.000 1.065 174 V CA 1.639 63.970 62.300 0.052 0.000 1.083 174 V CB -0.336 31.519 31.823 0.053 0.000 0.692 174 V HN 0.417 nan 8.190 nan 0.000 0.468 175 K N -0.732 119.697 120.400 0.048 0.000 2.353 175 K HA 0.190 4.514 4.320 0.005 0.000 0.195 175 K C 1.038 177.647 176.600 0.015 0.000 1.031 175 K CA 0.184 56.491 56.287 0.033 0.000 1.079 175 K CB 0.284 32.804 32.500 0.034 0.000 0.857 175 K HN 0.502 nan 8.250 nan 0.000 0.535 176 N N -0.940 117.766 118.700 0.009 0.000 2.354 176 N HA 0.036 4.779 4.740 0.005 0.000 0.253 176 N C 0.282 175.598 175.510 -0.323 0.000 1.096 176 N CA 0.300 53.255 53.050 -0.158 0.000 0.820 176 N CB 0.477 38.850 38.487 -0.190 0.000 1.610 176 N HN 0.037 nan 8.380 nan 0.000 0.501 177 Y N 1.426 121.751 120.300 0.043 0.000 2.720 177 Y HA 0.361 4.914 4.550 0.004 0.000 0.277 177 Y C 0.804 176.720 175.900 0.026 0.000 1.144 177 Y CA -0.330 57.791 58.100 0.036 0.000 1.221 177 Y CB 0.685 39.163 38.460 0.029 0.000 1.163 177 Y HN 0.050 nan 8.280 nan 0.000 0.537 178 G N 1.994 110.853 108.800 0.099 0.000 2.331 178 G HA2 -0.231 3.732 3.960 0.005 0.000 0.254 178 G HA3 -0.231 3.732 3.960 0.005 0.000 0.254 178 G C -0.961 173.973 174.900 0.057 0.000 0.879 178 G CA 0.015 45.163 45.100 0.079 0.000 1.287 178 G HN 0.290 nan 8.290 nan 0.000 0.383 179 L N 2.230 123.468 121.223 0.025 0.000 2.362 179 L HA 0.813 5.157 4.340 0.005 0.000 0.271 179 L C 0.685 177.555 176.870 -0.001 0.000 1.002 179 L CA -1.088 53.702 54.840 -0.085 0.000 0.818 179 L CB 1.072 43.005 42.059 -0.210 0.000 1.298 179 L HN 0.758 nan 8.230 nan 0.000 0.420 180 Y N 1.779 122.093 120.300 0.024 0.000 4.604 180 Y HA -0.221 4.333 4.550 0.005 0.000 0.230 180 Y C -0.217 175.697 175.900 0.023 0.000 1.066 180 Y CA 0.658 58.770 58.100 0.020 0.000 1.990 180 Y CB -1.668 36.797 38.460 0.008 0.000 1.619 180 Y HN 0.503 nan 8.280 nan 0.000 0.649 181 K N 0.562 121.053 120.400 0.152 0.000 2.562 181 K HA 0.658 4.981 4.320 0.005 0.000 0.206 181 K C 0.919 177.571 176.600 0.087 0.000 1.033 181 K CA 0.544 56.894 56.287 0.106 0.000 1.029 181 K CB 0.926 33.477 32.500 0.084 0.000 1.393 181 K HN 0.421 nan 8.250 nan 0.000 0.539 182 G N 0.998 109.850 108.800 0.087 0.000 2.443 182 G HA2 -0.320 3.643 3.960 0.005 0.000 0.209 182 G HA3 -0.320 3.643 3.960 0.005 0.000 0.209 182 G C 0.606 175.551 174.900 0.075 0.000 1.176 182 G CA -0.065 45.080 45.100 0.075 0.000 1.074 182 G HN 0.269 nan 8.290 nan 0.000 0.577 183 T N -0.214 114.381 114.554 0.068 0.000 3.155 183 T HA 0.283 4.636 4.350 0.005 0.000 0.264 183 T C 1.050 175.772 174.700 0.036 0.000 1.160 183 T CA 1.780 63.912 62.100 0.054 0.000 1.075 183 T CB -0.829 68.072 68.868 0.055 0.000 0.921 183 T HN 1.287 nan 8.240 nan 0.000 0.533 184 T N 1.922 116.498 114.554 0.037 0.000 2.771 184 T HA 0.574 4.927 4.350 0.005 0.000 0.291 184 T C 0.609 175.305 174.700 -0.007 0.000 0.954 184 T CA -0.888 61.209 62.100 -0.005 0.000 1.045 184 T CB 1.468 70.322 68.868 -0.023 0.000 0.917 184 T HN 0.611 nan 8.240 nan 0.000 0.484 185 K N 0.802 121.179 120.400 -0.038 0.000 1.429 185 K HA -0.044 4.279 4.320 0.005 0.000 0.089 185 K C -0.733 175.872 176.600 0.008 0.000 2.304 185 K CA -0.571 55.686 56.287 -0.050 0.000 1.024 185 K CB -0.145 32.462 32.500 0.177 0.000 2.538 185 K HN 0.468 nan 8.250 nan 0.000 0.354 186 Y N 2.015 122.275 120.300 -0.067 0.000 2.353 186 Y HA 0.623 5.177 4.550 0.006 0.000 0.340 186 Y C 0.088 175.944 175.900 -0.074 0.000 0.972 186 Y CA 0.708 58.777 58.100 -0.052 0.000 1.157 186 Y CB 1.699 40.141 38.460 -0.031 0.000 1.157 186 Y HN 0.412 nan 8.280 nan 0.000 0.495 187 G N 4.582 113.024 108.800 -0.596 0.000 2.489 187 G HA2 0.475 4.438 3.960 0.005 0.000 0.305 187 G HA3 0.475 4.438 3.960 0.005 0.000 0.305 187 G C -2.039 172.614 174.900 -0.413 0.000 1.311 187 G CA -1.150 43.680 45.100 -0.451 0.000 0.813 187 G HN 0.220 nan 8.290 nan 0.000 0.480 188 K N 0.701 120.944 120.400 -0.263 0.000 2.615 188 K HA 0.358 4.681 4.320 0.005 0.000 0.249 188 K C -0.830 175.683 176.600 -0.144 0.000 0.977 188 K CA -0.404 55.764 56.287 -0.198 0.000 0.833 188 K CB 1.928 34.322 32.500 -0.176 0.000 1.208 188 K HN 0.531 nan 8.250 nan 0.000 0.443 189 I N 2.400 122.891 120.570 -0.131 0.000 2.416 189 I HA 0.117 4.291 4.170 0.005 0.000 0.288 189 I C 0.845 176.898 176.117 -0.106 0.000 1.051 189 I CA -0.289 60.941 61.300 -0.117 0.000 1.375 189 I CB 0.794 38.727 38.000 -0.113 0.000 1.407 189 I HN 0.460 nan 8.210 nan 0.000 0.516 190 T N 5.017 119.509 114.554 -0.104 0.000 2.947 190 T HA 0.542 4.896 4.350 0.005 0.000 0.337 190 T C -0.243 174.393 174.700 -0.107 0.000 1.139 190 T CA -0.646 61.398 62.100 -0.094 0.000 0.992 190 T CB -0.018 68.804 68.868 -0.077 0.000 1.043 190 T HN 0.331 nan 8.240 nan 0.000 0.498 191 I N 3.769 124.276 120.570 -0.105 0.000 2.533 191 I HA 0.192 4.365 4.170 0.005 0.000 0.284 191 I C 0.179 176.238 176.117 -0.096 0.000 1.109 191 I CA -0.614 60.617 61.300 -0.113 0.000 1.412 191 I CB 0.213 38.149 38.000 -0.107 0.000 1.396 191 I HN 0.534 nan 8.210 nan 0.000 0.543 192 N N 6.781 125.417 118.700 -0.106 0.000 2.499 192 N HA 0.421 5.164 4.740 0.005 0.000 0.281 192 N C 0.323 175.792 175.510 -0.070 0.000 1.098 192 N CA -0.341 52.660 53.050 -0.082 0.000 0.979 192 N CB 2.194 40.629 38.487 -0.088 0.000 1.121 192 N HN 0.553 nan 8.380 nan 0.000 0.466 193 L N -0.207 120.986 121.223 -0.051 0.000 2.860 193 L HA 0.349 4.693 4.340 0.005 0.000 0.251 193 L C 0.317 177.170 176.870 -0.030 0.000 1.041 193 L CA 0.178 54.993 54.840 -0.042 0.000 0.985 193 L CB 0.197 42.232 42.059 -0.041 0.000 1.656 193 L HN 0.324 nan 8.230 nan 0.000 0.526 194 K N -0.812 119.572 120.400 -0.026 0.000 2.556 194 K HA 0.235 4.558 4.320 0.005 0.000 0.289 194 K C -0.852 175.738 176.600 -0.016 0.000 1.040 194 K CA -0.507 55.769 56.287 -0.018 0.000 0.894 194 K CB 1.009 33.500 32.500 -0.016 0.000 1.547 194 K HN -0.201 nan 8.250 nan 0.000 0.417 195 D N 0.480 120.874 120.400 -0.011 0.000 2.368 195 D HA 0.090 4.733 4.640 0.005 0.000 0.250 195 D C 0.041 176.336 176.300 -0.009 0.000 1.142 195 D CA 1.189 55.184 54.000 -0.008 0.000 0.925 195 D CB 0.160 40.957 40.800 -0.004 0.000 0.896 195 D HN 0.606 nan 8.370 nan 0.000 0.525 196 G N 0.462 109.255 108.800 -0.012 0.000 4.417 196 G HA2 -0.021 3.943 3.960 0.005 0.000 0.221 196 G HA3 -0.021 3.943 3.960 0.005 0.000 0.221 196 G C -0.049 174.840 174.900 -0.017 0.000 1.003 196 G CA -0.397 44.695 45.100 -0.013 0.000 0.832 196 G HN 0.077 nan 8.290 nan 0.000 0.356 197 E N 1.214 121.402 120.200 -0.021 0.000 2.165 197 E HA 0.603 4.957 4.350 0.005 0.000 0.266 197 E C -0.853 175.727 176.600 -0.033 0.000 0.889 197 E CA -0.532 55.852 56.400 -0.026 0.000 0.756 197 E CB 0.931 30.614 29.700 -0.027 0.000 1.131 197 E HN 0.036 nan 8.360 nan 0.000 0.411 198 K N 4.272 124.652 120.400 -0.033 0.000 2.637 198 K HA 0.248 4.571 4.320 0.005 0.000 0.248 198 K C -1.063 175.511 176.600 -0.043 0.000 0.971 198 K CA -0.596 55.667 56.287 -0.039 0.000 0.858 198 K CB 1.873 34.353 32.500 -0.033 0.000 1.170 198 K HN 0.518 nan 8.250 nan 0.000 0.443 199 Q N 1.487 121.256 119.800 -0.052 0.000 2.528 199 Q HA 0.609 4.953 4.340 0.005 0.000 0.289 199 Q C -1.011 174.950 176.000 -0.065 0.000 1.091 199 Q CA -1.194 54.577 55.803 -0.054 0.000 0.797 199 Q CB 2.485 31.192 28.738 -0.052 0.000 1.466 199 Q HN 0.425 nan 8.270 nan 0.000 0.436 200 E N 0.028 120.188 120.200 -0.067 0.000 2.458 200 E HA 0.633 4.986 4.350 0.005 0.000 0.278 200 E C -1.296 175.258 176.600 -0.076 0.000 1.004 200 E CA -0.872 55.481 56.400 -0.078 0.000 0.823 200 E CB 2.340 31.990 29.700 -0.084 0.000 1.396 200 E HN 0.470 nan 8.360 nan 0.000 0.463 201 I N 1.351 121.870 120.570 -0.084 0.000 2.503 201 I HA 0.181 4.355 4.170 0.005 0.000 0.282 201 I C -1.004 175.060 176.117 -0.088 0.000 1.059 201 I CA -0.811 60.446 61.300 -0.073 0.000 1.081 201 I CB 1.532 39.497 38.000 -0.058 0.000 1.210 201 I HN 0.432 nan 8.210 nan 0.000 0.450 202 D N 5.659 126.007 120.400 -0.086 0.000 2.533 202 D HA 0.020 4.663 4.640 0.005 0.000 0.236 202 D C 0.735 176.981 176.300 -0.089 0.000 1.137 202 D CA 0.665 54.596 54.000 -0.115 0.000 0.867 202 D CB 1.131 41.887 40.800 -0.073 0.000 1.170 202 D HN 0.483 nan 8.370 nan 0.000 0.474 203 L N 3.049 124.183 121.223 -0.147 0.000 2.592 203 L HA 0.187 4.530 4.340 0.005 0.000 0.227 203 L C 2.251 179.121 176.870 0.000 0.000 1.127 203 L CA 0.276 55.059 54.840 -0.094 0.000 0.884 203 L CB 0.071 42.018 42.059 -0.187 0.000 1.065 203 L HN 0.539 nan 8.230 nan 0.000 0.457 204 G N -0.621 108.181 108.800 0.003 0.000 2.534 204 G HA2 -0.130 3.833 3.960 0.005 0.000 0.217 204 G HA3 -0.130 3.833 3.960 0.005 0.000 0.217 204 G C -0.092 174.884 174.900 0.127 0.000 1.128 204 G CA 0.407 45.588 45.100 0.134 0.000 0.784 204 G HN 0.310 nan 8.290 nan 0.000 0.542 205 D N -1.682 118.773 120.400 0.092 0.000 2.812 205 D HA 0.122 4.765 4.640 0.005 0.000 0.210 205 D C 0.256 176.603 176.300 0.078 0.000 1.260 205 D CA -0.659 53.395 54.000 0.090 0.000 0.817 205 D CB 0.808 41.653 40.800 0.076 0.000 1.694 205 D HN 0.109 nan 8.370 nan 0.000 0.530 206 K N 2.609 123.064 120.400 0.092 0.000 2.745 206 K HA 0.139 4.463 4.320 0.005 0.000 0.223 206 K C 0.974 177.635 176.600 0.102 0.000 1.057 206 K CA -0.311 56.031 56.287 0.092 0.000 1.217 206 K CB 0.144 32.705 32.500 0.102 0.000 0.993 206 K HN 0.157 nan 8.250 nan 0.000 0.478 207 L N 1.261 122.538 121.223 0.090 0.000 2.675 207 L HA 0.015 4.358 4.340 0.005 0.000 0.238 207 L C -0.090 176.797 176.870 0.029 0.000 1.155 207 L CA 0.951 55.865 54.840 0.124 0.000 0.881 207 L CB -0.420 41.696 42.059 0.095 0.000 1.008 207 L HN 0.219 nan 8.230 nan 0.000 0.443 208 Q N -0.512 119.287 119.800 -0.001 0.000 2.837 208 Q HA 0.098 4.441 4.340 0.005 0.000 0.235 208 Q C 0.549 176.527 176.000 -0.037 0.000 1.348 208 Q CA 0.090 55.837 55.803 -0.095 0.000 0.990 208 Q CB -0.291 28.416 28.738 -0.051 0.000 1.570 208 Q HN 0.540 nan 8.270 nan 0.000 0.575 209 F N -0.743 119.214 119.950 0.011 0.000 2.656 209 F HA 0.226 4.756 4.527 0.005 0.000 0.291 209 F C 1.623 177.427 175.800 0.006 0.000 1.122 209 F CA 0.046 58.052 58.000 0.010 0.000 1.427 209 F CB 0.117 39.123 39.000 0.010 0.000 1.125 209 F HN 0.322 nan 8.300 nan 0.000 0.583 210 E N 3.204 123.324 120.200 -0.134 0.000 2.216 210 E HA -0.112 4.242 4.350 0.005 0.000 0.192 210 E C 1.818 178.403 176.600 -0.024 0.000 0.973 210 E CA 0.918 57.310 56.400 -0.013 0.000 0.851 210 E CB -0.478 29.158 29.700 -0.106 0.000 0.804 210 E HN 0.634 nan 8.360 nan 0.000 0.477 211 R N 0.130 120.587 120.500 -0.071 0.000 2.276 211 R HA 0.200 4.543 4.340 0.005 0.000 0.203 211 R C 2.194 178.485 176.300 -0.014 0.000 1.017 211 R CA 0.599 56.672 56.100 -0.045 0.000 1.010 211 R CB -0.633 29.628 30.300 -0.066 0.000 0.900 211 R HN 0.069 nan 8.270 nan 0.000 0.469 212 M N 1.415 121.020 119.600 0.008 0.000 2.706 212 M HA -0.019 4.464 4.480 0.005 0.000 0.251 212 M C 1.639 177.954 176.300 0.024 0.000 1.070 212 M CA 1.268 56.584 55.300 0.027 0.000 1.073 212 M CB 0.058 32.693 32.600 0.058 0.000 1.449 212 M HN 0.518 nan 8.290 nan 0.000 0.531 213 G N -0.861 107.951 108.800 0.019 0.000 2.539 213 G HA2 -0.086 3.877 3.960 0.005 0.000 0.215 213 G HA3 -0.086 3.877 3.960 0.005 0.000 0.215 213 G C 0.390 175.293 174.900 0.005 0.000 1.141 213 G CA -0.232 44.877 45.100 0.015 0.000 0.806 213 G HN 0.294 nan 8.290 nan 0.000 0.533 214 D N 0.791 121.190 120.400 -0.002 0.000 2.548 214 D HA 0.134 4.777 4.640 0.005 0.000 0.231 214 D C 0.376 176.673 176.300 -0.006 0.000 1.142 214 D CA 0.558 54.553 54.000 -0.008 0.000 0.866 214 D CB 1.326 42.115 40.800 -0.017 0.000 1.190 214 D HN 0.169 nan 8.370 nan 0.000 0.469 215 V N 0.884 120.793 119.914 -0.008 0.000 2.823 215 V HA 0.647 4.770 4.120 0.005 0.000 0.312 215 V C -0.778 175.310 176.094 -0.011 0.000 1.072 215 V CA -1.011 61.285 62.300 -0.006 0.000 0.937 215 V CB 2.198 34.019 31.823 -0.002 0.000 1.013 215 V HN 0.284 nan 8.190 nan 0.000 0.430 216 L N 2.642 123.858 121.223 -0.012 0.000 2.341 216 L HA 0.658 5.001 4.340 0.005 0.000 0.267 216 L C -0.529 176.334 176.870 -0.012 0.000 1.009 216 L CA -0.595 54.234 54.840 -0.018 0.000 0.819 216 L CB 2.154 44.195 42.059 -0.031 0.000 1.323 216 L HN 0.782 nan 8.230 nan 0.000 0.425 217 N N 0.267 118.959 118.700 -0.014 0.000 2.455 217 N HA 0.265 5.008 4.740 0.005 0.000 0.280 217 N C 0.819 176.324 175.510 -0.008 0.000 1.055 217 N CA -0.256 52.790 53.050 -0.008 0.000 0.961 217 N CB 1.559 40.041 38.487 -0.008 0.000 1.121 217 N HN 0.429 nan 8.380 nan 0.000 0.476 218 S N 1.955 117.656 115.700 0.001 0.000 2.348 218 S HA -0.128 4.346 4.470 0.005 0.000 0.221 218 S C 1.118 175.720 174.600 0.003 0.000 1.033 218 S CA 1.423 59.627 58.200 0.007 0.000 1.010 218 S CB 0.011 63.222 63.200 0.019 0.000 0.891 218 S HN 0.511 nan 8.310 nan 0.000 0.442 219 K N 1.282 121.685 120.400 0.004 0.000 2.444 219 K HA 0.192 4.515 4.320 0.005 0.000 0.193 219 K C 0.925 177.525 176.600 -0.001 0.000 1.024 219 K CA 0.316 56.606 56.287 0.004 0.000 1.077 219 K CB -0.087 32.417 32.500 0.007 0.000 0.833 219 K HN 0.172 nan 8.250 nan 0.000 0.517 220 D N 0.843 121.239 120.400 -0.007 0.000 2.107 220 D HA 0.016 4.659 4.640 0.005 0.000 0.204 220 D C 0.543 176.832 176.300 -0.019 0.000 0.978 220 D CA 0.405 54.398 54.000 -0.012 0.000 0.852 220 D CB -0.039 40.751 40.800 -0.016 0.000 1.008 220 D HN 0.073 nan 8.370 nan 0.000 0.458 221 I N 1.945 122.498 120.570 -0.029 0.000 3.017 221 I HA -0.183 3.990 4.170 0.005 0.000 0.310 221 I C 1.709 177.804 176.117 -0.037 0.000 1.220 221 I CA 0.410 61.684 61.300 -0.044 0.000 1.450 221 I CB 0.235 38.198 38.000 -0.062 0.000 1.317 221 I HN 0.088 nan 8.210 nan 0.000 0.570 222 N N 4.704 123.377 118.700 -0.046 0.000 2.591 222 N HA 0.112 4.855 4.740 0.005 0.000 0.200 222 N C -0.245 175.232 175.510 -0.055 0.000 1.040 222 N CA 0.752 53.782 53.050 -0.034 0.000 0.911 222 N CB 0.720 39.192 38.487 -0.025 0.000 1.259 222 N HN 0.574 nan 8.380 nan 0.000 0.438 223 K N 0.862 121.196 120.400 -0.110 0.000 2.606 223 K HA 0.372 4.695 4.320 0.005 0.000 0.259 223 K C -1.068 175.365 176.600 -0.277 0.000 1.001 223 K CA -0.353 55.807 56.287 -0.212 0.000 0.881 223 K CB 2.384 34.738 32.500 -0.243 0.000 1.288 223 K HN 0.028 nan 8.250 nan 0.000 0.452 224 I N 1.900 122.287 120.570 -0.304 0.000 2.823 224 I HA 0.220 4.393 4.170 0.005 0.000 0.290 224 I C -0.108 175.786 176.117 -0.373 0.000 1.091 224 I CA -0.061 61.072 61.300 -0.279 0.000 1.365 224 I CB 0.889 38.751 38.000 -0.230 0.000 1.427 224 I HN 0.542 nan 8.210 nan 0.000 0.583 225 E N 3.002 123.055 120.200 -0.244 0.000 2.343 225 E HA 0.402 4.755 4.350 0.005 0.000 0.288 225 E C -1.609 174.927 176.600 -0.108 0.000 0.907 225 E CA -0.401 55.892 56.400 -0.178 0.000 0.792 225 E CB 2.396 32.019 29.700 -0.129 0.000 1.275 225 E HN 0.218 nan 8.360 nan 0.000 0.402 226 V N 1.533 121.393 119.914 -0.089 0.000 2.881 226 V HA 0.716 4.839 4.120 0.005 0.000 0.316 226 V C -0.214 175.833 176.094 -0.080 0.000 1.070 226 V CA -0.556 61.684 62.300 -0.100 0.000 0.976 226 V CB 2.273 34.018 31.823 -0.130 0.000 1.038 226 V HN 0.709 nan 8.190 nan 0.000 0.446 227 T N 3.693 118.192 114.554 -0.093 0.000 2.991 227 T HA 0.566 4.919 4.350 0.005 0.000 0.303 227 T C -0.911 173.728 174.700 -0.101 0.000 1.015 227 T CA -0.392 61.661 62.100 -0.079 0.000 1.007 227 T CB 1.056 69.890 68.868 -0.057 0.000 1.034 227 T HN 0.408 nan 8.240 nan 0.000 0.446 228 L N 2.859 124.022 121.223 -0.100 0.000 2.317 228 L HA 0.647 4.990 4.340 0.005 0.000 0.281 228 L C 0.056 176.862 176.870 -0.108 0.000 1.024 228 L CA -0.968 53.800 54.840 -0.119 0.000 0.810 228 L CB 1.739 43.715 42.059 -0.138 0.000 1.240 228 L HN 0.467 nan 8.230 nan 0.000 0.427 229 K N 3.318 123.688 120.400 -0.050 0.000 2.450 229 K HA 0.430 4.753 4.320 0.005 0.000 0.257 229 K C -0.825 175.769 176.600 -0.011 0.000 0.953 229 K CA -0.495 55.798 56.287 0.010 0.000 0.844 229 K CB 1.629 34.268 32.500 0.233 0.000 1.103 229 K HN 0.603 nan 8.250 nan 0.000 0.429 230 Q N 0.000 119.734 119.800 -0.110 0.000 2.315 230 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 230 Q CA 0.000 55.760 55.803 -0.071 0.000 1.022 230 Q CB 0.000 28.662 28.738 -0.126 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481