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 1qty_1_Y DATA FIRST_RESID 132 DATA SEQUENCE GRPFVEMYSE IPEIIHMTEG RELVIPcRVT SPNITVTLKK FPLDTLIPDG DATA SEQUENCE KRIIWDSRKG FIISNATYKE IGLLTcEATV NGHLYKTNYL THRQ 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 132 G HA2 0.000 nan 3.960 nan 0.000 0.244 132 G HA3 0.000 3.904 3.960 -0.094 0.000 0.244 132 G C 0.000 174.768 174.900 -0.221 0.000 0.946 132 G CA 0.000 45.046 45.100 -0.091 0.000 0.502 133 R N 0.658 120.978 120.500 -0.301 0.000 2.523 133 R HA 0.094 4.378 4.340 -0.094 0.000 0.281 133 R C -1.217 174.833 176.300 -0.417 0.000 0.969 133 R CA -0.084 55.702 56.100 -0.525 0.000 1.093 133 R CB 0.652 30.788 30.300 -0.273 0.000 0.917 133 R HN 0.241 nan 8.270 nan 0.000 0.408 134 P HA 0.024 nan 4.420 nan 0.000 0.234 134 P C -0.447 176.636 177.300 -0.361 0.000 1.175 134 P CA 0.611 63.459 63.100 -0.420 0.000 0.801 134 P CB 0.314 31.719 31.700 -0.493 0.000 0.891 135 F N -0.441 119.435 119.950 -0.123 0.000 2.408 135 F HA 0.129 4.600 4.527 -0.092 0.000 0.344 135 F C 1.917 177.687 175.800 -0.049 0.000 1.112 135 F CA -0.619 57.367 58.000 -0.024 0.000 1.096 135 F CB 0.792 39.803 39.000 0.017 0.000 1.129 135 F HN -0.371 nan 8.300 nan 0.000 0.486 136 V N 1.472 121.500 119.914 0.190 0.000 2.214 136 V HA -0.240 3.823 4.120 -0.094 0.000 0.247 136 V C 0.581 176.696 176.094 0.035 0.000 1.051 136 V CA 1.689 64.040 62.300 0.085 0.000 1.003 136 V CB -0.409 31.467 31.823 0.089 0.000 0.635 136 V HN 0.638 nan 8.190 nan 0.000 0.447 137 E N -0.317 119.897 120.200 0.023 0.000 2.134 137 E HA 0.450 4.744 4.350 -0.094 0.000 0.278 137 E C -0.448 175.881 176.600 -0.453 0.000 0.959 137 E CA 0.029 56.311 56.400 -0.196 0.000 0.783 137 E CB 1.327 30.976 29.700 -0.085 0.000 1.095 137 E HN 0.242 nan 8.360 nan 0.000 0.399 138 M N 3.779 123.041 119.600 -0.563 0.000 2.072 138 M HA 0.303 4.727 4.480 -0.094 0.000 0.331 138 M C -1.465 174.444 176.300 -0.653 0.000 1.004 138 M CA -0.578 54.415 55.300 -0.511 0.000 0.952 138 M CB 0.782 33.286 32.600 -0.159 0.000 1.511 138 M HN 0.601 nan 8.290 nan 0.000 0.422 139 Y N 1.730 121.931 120.300 -0.165 0.000 2.841 139 Y HA 0.218 4.716 4.550 -0.086 0.000 0.329 139 Y C 1.219 177.018 175.900 -0.169 0.000 1.062 139 Y CA -0.608 57.377 58.100 -0.191 0.000 1.281 139 Y CB 0.347 38.611 38.460 -0.326 0.000 1.147 139 Y HN 0.645 nan 8.280 nan 0.000 0.521 140 S N -0.585 115.109 115.700 -0.009 0.000 2.470 140 S HA -0.020 4.394 4.470 -0.094 0.000 0.222 140 S C 1.397 175.996 174.600 -0.002 0.000 1.024 140 S CA 0.184 58.383 58.200 -0.003 0.000 0.931 140 S CB 0.357 63.571 63.200 0.022 0.000 0.791 140 S HN 0.648 nan 8.310 nan 0.000 0.513 141 E N 0.593 120.795 120.200 0.003 0.000 2.052 141 E HA 0.188 4.481 4.350 -0.094 0.000 0.192 141 E C 0.002 176.588 176.600 -0.024 0.000 0.958 141 E CA 0.443 56.839 56.400 -0.008 0.000 0.835 141 E CB 0.218 29.918 29.700 -0.000 0.000 0.811 141 E HN 0.317 nan 8.360 nan 0.000 0.462 142 I N 3.876 124.435 120.570 -0.018 0.000 2.359 142 I HA 0.230 4.344 4.170 -0.094 0.000 0.294 142 I C -2.133 173.942 176.117 -0.070 0.000 0.987 142 I CA -2.232 59.041 61.300 -0.046 0.000 1.225 142 I CB 0.821 38.797 38.000 -0.041 0.000 1.366 142 I HN -0.010 nan 8.210 nan 0.000 0.466 143 P HA 0.107 nan 4.420 nan 0.000 0.272 143 P C -0.473 176.687 177.300 -0.234 0.000 1.240 143 P CA -0.254 62.748 63.100 -0.163 0.000 0.791 143 P CB 1.309 32.936 31.700 -0.122 0.000 0.978 144 E N 1.649 121.606 120.200 -0.405 0.000 2.191 144 E HA 0.244 4.538 4.350 -0.094 0.000 0.278 144 E C -0.083 176.393 176.600 -0.206 0.000 0.972 144 E CA -0.792 55.330 56.400 -0.464 0.000 0.804 144 E CB 0.729 29.806 29.700 -1.039 0.000 1.110 144 E HN 0.235 nan 8.360 nan 0.000 0.394 145 I N 4.267 124.748 120.570 -0.148 0.000 2.836 145 I HA 0.103 4.217 4.170 -0.094 0.000 0.285 145 I C 0.561 176.643 176.117 -0.058 0.000 1.174 145 I CA 0.144 61.376 61.300 -0.112 0.000 1.405 145 I CB 0.325 38.228 38.000 -0.161 0.000 1.385 145 I HN 0.590 nan 8.210 nan 0.000 0.594 146 I N 4.312 124.829 120.570 -0.088 0.000 2.563 146 I HA 0.129 4.243 4.170 -0.094 0.000 0.281 146 I C -0.813 175.261 176.117 -0.073 0.000 1.110 146 I CA -0.572 60.725 61.300 -0.005 0.000 1.073 146 I CB 1.035 39.068 38.000 0.055 0.000 1.215 146 I HN 0.510 nan 8.210 nan 0.000 0.460 147 H N 6.332 125.429 119.070 0.046 0.000 2.848 147 H HA 0.446 5.000 4.556 -0.003 0.000 0.341 147 H C 0.077 175.405 175.328 0.000 0.000 1.060 147 H CA 0.151 56.209 56.048 0.016 0.000 1.444 147 H CB 0.697 30.460 29.762 0.002 0.000 1.446 147 H HN 0.515 nan 8.280 nan 0.000 0.583 148 M N -0.207 119.430 119.600 0.062 0.000 2.744 148 M HA 0.694 5.118 4.480 -0.094 0.000 0.283 148 M C -1.074 175.235 176.300 0.015 0.000 1.275 148 M CA -0.690 54.632 55.300 0.037 0.000 0.796 148 M CB 1.975 34.588 32.600 0.023 0.000 1.739 148 M HN 0.283 nan 8.290 nan 0.000 0.454 149 T N 0.169 114.730 114.554 0.013 0.000 3.031 149 T HA 0.304 4.598 4.350 -0.094 0.000 0.305 149 T C -1.014 173.691 174.700 0.009 0.000 0.985 149 T CA -0.681 61.423 62.100 0.006 0.000 1.008 149 T CB 1.438 70.310 68.868 0.006 0.000 1.005 149 T HN 0.678 nan 8.240 nan 0.000 0.444 150 E N 1.335 121.542 120.200 0.012 0.000 2.568 150 E HA 0.173 4.467 4.350 -0.094 0.000 0.262 150 E C 1.401 178.008 176.600 0.011 0.000 0.961 150 E CA 1.887 58.297 56.400 0.017 0.000 0.945 150 E CB 0.503 30.220 29.700 0.030 0.000 0.924 150 E HN 1.070 nan 8.360 nan 0.000 0.467 151 G N 4.382 113.185 108.800 0.005 0.000 2.347 151 G HA2 -0.274 3.630 3.960 -0.094 0.000 0.247 151 G HA3 -0.274 3.630 3.960 -0.094 0.000 0.247 151 G C 0.605 175.507 174.900 0.003 0.000 1.037 151 G CA 0.382 45.484 45.100 0.003 0.000 0.622 151 G HN 0.489 nan 8.290 nan 0.000 0.521 152 R N 1.359 121.863 120.500 0.006 0.000 2.541 152 R HA 0.501 4.785 4.340 -0.094 0.000 0.254 152 R C 0.692 176.998 176.300 0.010 0.000 1.130 152 R CA -0.084 56.020 56.100 0.007 0.000 1.152 152 R CB 0.387 30.692 30.300 0.008 0.000 1.222 152 R HN 0.670 nan 8.270 nan 0.000 0.579 153 E N 0.944 121.151 120.200 0.012 0.000 2.373 153 E HA 0.267 4.561 4.350 -0.094 0.000 0.263 153 E C -1.106 175.506 176.600 0.020 0.000 1.073 153 E CA -0.528 55.882 56.400 0.016 0.000 0.894 153 E CB 0.875 30.585 29.700 0.015 0.000 1.008 153 E HN 0.281 nan 8.360 nan 0.000 0.420 154 L N 3.126 124.364 121.223 0.025 0.000 2.431 154 L HA 0.499 4.783 4.340 -0.094 0.000 0.266 154 L C -1.867 175.024 176.870 0.036 0.000 0.978 154 L CA -0.758 54.099 54.840 0.027 0.000 0.822 154 L CB 2.256 44.329 42.059 0.024 0.000 1.310 154 L HN 0.456 nan 8.230 nan 0.000 0.409 155 V N 6.000 125.930 119.914 0.027 0.000 2.443 155 V HA 0.458 4.522 4.120 -0.094 0.000 0.293 155 V C -0.426 175.661 176.094 -0.012 0.000 1.021 155 V CA -0.485 61.833 62.300 0.030 0.000 0.848 155 V CB 1.614 33.448 31.823 0.018 0.000 0.998 155 V HN 0.543 nan 8.190 nan 0.000 0.424 156 I N 7.788 128.366 120.570 0.013 0.000 2.281 156 I HA 0.264 4.378 4.170 -0.094 0.000 0.293 156 I C -1.144 174.901 176.117 -0.120 0.000 1.085 156 I CA -2.917 58.294 61.300 -0.149 0.000 1.257 156 I CB 0.748 38.730 38.000 -0.031 0.000 1.430 156 I HN 0.424 nan 8.210 nan 0.000 0.489 157 P HA -0.103 nan 4.420 nan 0.000 0.247 157 P C 0.579 177.941 177.300 0.103 0.000 1.215 157 P CA 0.384 63.456 63.100 -0.045 0.000 0.752 157 P CB -0.743 30.985 31.700 0.046 0.000 0.927 158 c N 0.913 119.592 118.600 0.131 0.000 2.756 158 c HA 0.401 4.915 4.570 -0.094 0.000 0.504 158 c C 1.121 175.521 174.090 0.517 0.000 1.028 158 c CA -1.467 55.095 56.329 0.388 0.000 1.167 158 c CB -2.052 40.702 42.510 0.406 0.000 1.444 158 c HN 0.224 nan 8.230 nan 0.000 0.577 159 R N 1.332 122.030 120.500 0.329 0.000 2.500 159 R HA 0.737 5.021 4.340 -0.094 0.000 0.275 159 R C -0.307 176.151 176.300 0.263 0.000 1.051 159 R CA -0.487 55.730 56.100 0.195 0.000 1.088 159 R CB 0.538 30.861 30.300 0.039 0.000 1.063 159 R HN 0.494 nan 8.270 nan 0.000 0.511 160 V N -1.402 118.598 119.914 0.143 0.000 2.975 160 V HA 0.323 4.387 4.120 -0.094 0.000 0.318 160 V C 1.324 177.411 176.094 -0.013 0.000 1.077 160 V CA -0.599 61.723 62.300 0.037 0.000 1.000 160 V CB 1.538 33.370 31.823 0.014 0.000 1.066 160 V HN 0.986 nan 8.190 nan 0.000 0.452 161 T N -1.686 112.838 114.554 -0.051 0.000 3.215 161 T HA 0.207 4.500 4.350 -0.094 0.000 0.254 161 T C 0.524 175.198 174.700 -0.044 0.000 1.149 161 T CA 0.646 62.717 62.100 -0.049 0.000 1.042 161 T CB -0.624 68.204 68.868 -0.066 0.000 0.966 161 T HN 1.519 nan 8.240 nan 0.000 0.534 162 S N 0.567 116.244 115.700 -0.037 0.000 2.558 162 S HA 0.461 4.874 4.470 -0.094 0.000 0.277 162 S C -2.692 171.903 174.600 -0.008 0.000 1.143 162 S CA -0.961 57.222 58.200 -0.027 0.000 0.865 162 S CB 1.888 65.071 63.200 -0.029 0.000 1.102 162 S HN -0.063 nan 8.310 nan 0.000 0.454 163 P HA 0.003 nan 4.420 nan 0.000 0.223 163 P C 0.597 177.932 177.300 0.058 0.000 1.151 163 P CA 1.146 64.247 63.100 0.002 0.000 0.787 163 P CB -0.399 31.288 31.700 -0.023 0.000 0.788 164 N N -0.482 118.244 118.700 0.045 0.000 2.280 164 N HA 0.027 4.711 4.740 -0.094 0.000 0.192 164 N C 0.562 176.105 175.510 0.055 0.000 1.109 164 N CA -0.253 52.829 53.050 0.054 0.000 0.855 164 N CB -0.941 37.562 38.487 0.028 0.000 0.974 164 N HN 0.121 nan 8.380 nan 0.000 0.482 165 I N 1.719 122.321 120.570 0.054 0.000 2.598 165 I HA -0.026 4.087 4.170 -0.094 0.000 0.284 165 I C -0.125 176.011 176.117 0.031 0.000 1.140 165 I CA 0.225 61.535 61.300 0.017 0.000 1.420 165 I CB 0.339 38.318 38.000 -0.035 0.000 1.387 165 I HN 0.062 nan 8.210 nan 0.000 0.553 166 T N 6.448 120.987 114.554 -0.025 0.000 2.743 166 T HA 0.397 4.691 4.350 -0.094 0.000 0.293 166 T C -0.034 174.586 174.700 -0.133 0.000 0.945 166 T CA -0.461 61.591 62.100 -0.080 0.000 1.030 166 T CB 1.290 70.131 68.868 -0.045 0.000 0.912 166 T HN 0.238 nan 8.240 nan 0.000 0.483 167 V N 3.656 123.390 119.914 -0.300 0.000 2.604 167 V HA 0.535 4.598 4.120 -0.094 0.000 0.305 167 V C 0.219 176.265 176.094 -0.079 0.000 1.043 167 V CA -0.810 61.370 62.300 -0.199 0.000 0.888 167 V CB 2.273 33.883 31.823 -0.355 0.000 0.995 167 V HN 0.964 nan 8.190 nan 0.000 0.429 168 T N 5.166 119.758 114.554 0.064 0.000 2.855 168 T HA 0.649 4.942 4.350 -0.094 0.000 0.281 168 T C -0.818 173.848 174.700 -0.056 0.000 1.007 168 T CA -0.362 61.749 62.100 0.018 0.000 1.009 168 T CB 1.643 70.514 68.868 0.006 0.000 0.983 168 T HN 0.410 nan 8.240 nan 0.000 0.455 169 L N 3.081 124.129 121.223 -0.291 0.000 2.305 169 L HA 0.585 4.869 4.340 -0.094 0.000 0.284 169 L C -0.661 176.064 176.870 -0.241 0.000 1.013 169 L CA -0.228 54.329 54.840 -0.471 0.000 0.819 169 L CB 0.733 42.102 42.059 -1.150 0.000 1.227 169 L HN 0.481 nan 8.230 nan 0.000 0.417 170 K N 4.205 124.528 120.400 -0.129 0.000 2.270 170 K HA 0.491 4.755 4.320 -0.094 0.000 0.255 170 K C -0.952 175.636 176.600 -0.021 0.000 0.936 170 K CA -1.049 55.203 56.287 -0.059 0.000 0.809 170 K CB 1.803 34.297 32.500 -0.010 0.000 1.131 170 K HN 0.298 nan 8.250 nan 0.000 0.427 171 K N 3.013 123.404 120.400 -0.015 0.000 2.159 171 K HA 0.299 4.562 4.320 -0.094 0.000 0.266 171 K C -1.118 175.519 176.600 0.063 0.000 0.975 171 K CA -0.530 55.775 56.287 0.031 0.000 0.865 171 K CB 0.843 33.347 32.500 0.006 0.000 1.087 171 K HN 0.488 nan 8.250 nan 0.000 0.446 172 F N 5.903 125.851 119.950 -0.003 0.000 2.379 172 F HA 0.292 4.762 4.527 -0.094 0.000 0.332 172 F C -1.057 174.746 175.800 0.006 0.000 1.096 172 F CA -1.643 56.357 58.000 0.000 0.000 1.105 172 F CB 1.005 40.005 39.000 0.001 0.000 1.189 172 F HN 0.500 nan 8.300 nan 0.000 0.515 173 P HA -0.118 nan 4.420 nan 0.000 0.211 173 P C -0.917 175.905 177.300 -0.798 0.000 1.179 173 P CA 1.605 63.779 63.100 -1.544 0.000 0.910 173 P CB 0.045 31.244 31.700 -0.836 0.000 0.785 174 L N -2.335 118.659 121.223 -0.381 0.000 2.568 174 L HA 0.722 5.006 4.340 -0.094 0.000 0.262 174 L C -1.094 175.699 176.870 -0.128 0.000 0.980 174 L CA -0.465 54.240 54.840 -0.225 0.000 0.882 174 L CB 1.592 43.532 42.059 -0.197 0.000 1.198 174 L HN -0.217 nan 8.230 nan 0.000 0.425 175 D N 0.853 121.197 120.400 -0.092 0.000 2.685 175 D HA 0.552 5.135 4.640 -0.094 0.000 0.236 175 D C -1.263 175.003 176.300 -0.057 0.000 1.233 175 D CA -0.255 53.707 54.000 -0.063 0.000 0.760 175 D CB 2.979 43.750 40.800 -0.049 0.000 1.410 175 D HN 0.490 nan 8.370 nan 0.000 0.439 176 T N 1.484 116.004 114.554 -0.056 0.000 2.841 176 T HA 0.415 4.708 4.350 -0.094 0.000 0.285 176 T C -0.436 174.217 174.700 -0.078 0.000 0.991 176 T CA -0.547 61.513 62.100 -0.068 0.000 0.966 176 T CB 1.008 69.844 68.868 -0.053 0.000 0.962 176 T HN 0.041 nan 8.240 nan 0.000 0.438 177 L N 4.299 125.450 121.223 -0.121 0.000 2.281 177 L HA 0.416 4.700 4.340 -0.094 0.000 0.285 177 L C -0.122 176.689 176.870 -0.098 0.000 1.074 177 L CA -0.549 54.219 54.840 -0.120 0.000 0.817 177 L CB 0.438 42.390 42.059 -0.178 0.000 1.168 177 L HN 0.554 nan 8.230 nan 0.000 0.434 178 I N 6.083 126.629 120.570 -0.039 0.000 2.297 178 I HA 0.272 4.385 4.170 -0.094 0.000 0.291 178 I C -1.940 174.205 176.117 0.047 0.000 1.033 178 I CA -2.456 58.845 61.300 0.001 0.000 1.253 178 I CB 0.789 38.790 38.000 0.001 0.000 1.396 178 I HN 0.331 nan 8.210 nan 0.000 0.476 179 P HA 0.106 nan 4.420 nan 0.000 0.267 179 P C 0.125 177.485 177.300 0.101 0.000 1.205 179 P CA 0.085 63.280 63.100 0.159 0.000 0.765 179 P CB 0.622 32.478 31.700 0.260 0.000 0.828 180 D N 1.583 122.034 120.400 0.085 0.000 2.433 180 D HA 0.126 4.710 4.640 -0.094 0.000 0.211 180 D C 1.312 177.648 176.300 0.059 0.000 1.114 180 D CA 0.184 54.219 54.000 0.059 0.000 0.837 180 D CB -0.239 40.584 40.800 0.040 0.000 0.984 180 D HN 0.530 nan 8.370 nan 0.000 0.505 181 G N 0.853 109.700 108.800 0.078 0.000 2.225 181 G HA2 -0.356 3.548 3.960 -0.094 0.000 0.254 181 G HA3 -0.356 3.548 3.960 -0.094 0.000 0.254 181 G C 0.951 175.882 174.900 0.051 0.000 0.988 181 G CA 0.739 45.878 45.100 0.066 0.000 0.625 181 G HN 0.497 nan 8.290 nan 0.000 0.527 182 K N -0.663 119.766 120.400 0.048 0.000 2.758 182 K HA 0.374 4.638 4.320 -0.094 0.000 0.247 182 K C 2.090 178.713 176.600 0.038 0.000 1.155 182 K CA -0.054 56.255 56.287 0.036 0.000 1.011 182 K CB 0.131 32.647 32.500 0.025 0.000 1.633 182 K HN 0.063 nan 8.250 nan 0.000 0.438 183 R N 0.813 121.333 120.500 0.033 0.000 2.096 183 R HA 0.041 4.324 4.340 -0.094 0.000 0.235 183 R C 0.193 176.524 176.300 0.052 0.000 1.127 183 R CA 1.048 57.166 56.100 0.030 0.000 0.968 183 R CB -0.012 30.296 30.300 0.013 0.000 0.861 183 R HN 0.203 nan 8.270 nan 0.000 0.440 184 I N 0.719 121.333 120.570 0.074 0.000 2.389 184 I HA 0.312 4.425 4.170 -0.094 0.000 0.288 184 I C -0.872 175.346 176.117 0.168 0.000 0.999 184 I CA -0.525 60.852 61.300 0.127 0.000 1.129 184 I CB 2.090 40.166 38.000 0.126 0.000 1.288 184 I HN -0.089 nan 8.210 nan 0.000 0.444 185 I N 5.151 125.841 120.570 0.200 0.000 2.608 185 I HA 0.335 4.449 4.170 -0.094 0.000 0.295 185 I C -0.980 175.286 176.117 0.248 0.000 1.049 185 I CA -0.344 61.068 61.300 0.186 0.000 1.063 185 I CB 2.083 40.138 38.000 0.093 0.000 1.248 185 I HN 0.627 nan 8.210 nan 0.000 0.424 186 W N 6.152 127.421 121.300 -0.050 0.000 2.438 186 W HA 0.443 5.045 4.660 -0.096 0.000 0.324 186 W C -1.210 175.194 176.519 -0.192 0.000 1.119 186 W CA -0.362 56.830 57.345 -0.254 0.000 1.221 186 W CB 1.442 30.762 29.460 -0.233 0.000 1.253 186 W HN 0.417 nan 8.180 nan 0.000 0.555 187 D N 3.075 122.749 120.400 -1.209 0.000 2.337 187 D HA 0.008 4.591 4.640 -0.094 0.000 0.238 187 D C 0.939 176.328 176.300 -1.519 0.000 1.331 187 D CA -0.106 53.260 54.000 -1.057 0.000 0.967 187 D CB 1.034 41.523 40.800 -0.519 0.000 1.382 187 D HN 0.407 nan 8.370 nan 0.000 0.549 188 S N 2.799 117.564 115.700 -1.557 0.000 2.481 188 S HA -0.223 4.191 4.470 -0.094 0.000 0.253 188 S C 1.391 175.686 174.600 -0.508 0.000 0.998 188 S CA 0.767 58.403 58.200 -0.940 0.000 0.972 188 S CB -0.061 62.949 63.200 -0.316 0.000 0.751 188 S HN 0.519 nan 8.310 nan 0.000 0.515 189 R N 0.325 120.553 120.500 -0.454 0.000 2.282 189 R HA 0.335 4.619 4.340 -0.094 0.000 0.195 189 R C 1.809 177.984 176.300 -0.208 0.000 0.909 189 R CA 0.187 56.136 56.100 -0.251 0.000 1.039 189 R CB 0.011 30.197 30.300 -0.190 0.000 1.015 189 R HN 0.423 nan 8.270 nan 0.000 0.513 190 K N -0.151 120.077 120.400 -0.287 0.000 2.274 190 K HA 0.238 4.502 4.320 -0.094 0.000 0.219 190 K C 0.881 177.382 176.600 -0.165 0.000 1.058 190 K CA 0.907 57.086 56.287 -0.180 0.000 0.920 190 K CB 0.846 33.246 32.500 -0.166 0.000 1.124 190 K HN 0.190 nan 8.250 nan 0.000 0.464 191 G N 0.074 108.700 108.800 -0.290 0.000 2.439 191 G HA2 0.053 3.957 3.960 -0.094 0.000 0.186 191 G HA3 0.053 3.957 3.960 -0.094 0.000 0.186 191 G C -1.600 173.253 174.900 -0.078 0.000 1.260 191 G CA -0.914 44.120 45.100 -0.108 0.000 1.020 191 G HN 0.058 nan 8.290 nan 0.000 0.470 192 F N 0.713 120.816 119.950 0.256 0.000 2.408 192 F HA 0.736 5.205 4.527 -0.096 0.000 0.344 192 F C 0.426 176.282 175.800 0.095 0.000 1.112 192 F CA -0.311 57.836 58.000 0.246 0.000 1.096 192 F CB 1.659 40.778 39.000 0.198 0.000 1.129 192 F HN 0.185 nan 8.300 nan 0.000 0.486 193 I N 5.108 125.820 120.570 0.238 0.000 2.382 193 I HA 0.328 4.441 4.170 -0.094 0.000 0.285 193 I C -0.758 175.434 176.117 0.126 0.000 1.007 193 I CA -0.116 61.261 61.300 0.128 0.000 1.142 193 I CB 1.031 39.066 38.000 0.057 0.000 1.289 193 I HN 0.352 nan 8.210 nan 0.000 0.453 194 I N 5.647 126.275 120.570 0.097 0.000 2.321 194 I HA 0.286 4.399 4.170 -0.094 0.000 0.291 194 I C 0.338 176.479 176.117 0.040 0.000 0.998 194 I CA -0.100 61.240 61.300 0.067 0.000 1.227 194 I CB 1.446 39.475 38.000 0.048 0.000 1.368 194 I HN 0.584 nan 8.210 nan 0.000 0.466 195 S N 4.998 120.717 115.700 0.032 0.000 2.499 195 S HA 0.433 4.846 4.470 -0.094 0.000 0.279 195 S C 0.068 174.673 174.600 0.008 0.000 1.219 195 S CA -0.594 57.617 58.200 0.019 0.000 1.062 195 S CB 0.450 63.660 63.200 0.018 0.000 0.978 195 S HN 0.813 nan 8.310 nan 0.000 0.489 196 N N 0.606 119.308 118.700 0.004 0.000 2.699 196 N HA -0.145 4.538 4.740 -0.094 0.000 0.257 196 N C -0.129 175.372 175.510 -0.014 0.000 1.077 196 N CA 0.194 53.242 53.050 -0.004 0.000 0.702 196 N CB -1.354 37.128 38.487 -0.008 0.000 0.886 196 N HN 1.056 nan 8.380 nan 0.000 0.549 197 A N 1.124 123.940 122.820 -0.007 0.000 2.537 197 A HA 0.297 4.561 4.320 -0.094 0.000 0.260 197 A C 1.235 178.802 177.584 -0.029 0.000 1.082 197 A CA 0.628 52.657 52.037 -0.014 0.000 0.765 197 A CB 0.135 19.136 19.000 0.002 0.000 1.019 197 A HN 0.446 nan 8.150 nan 0.000 0.507 198 T N 0.722 115.232 114.554 -0.074 0.000 2.852 198 T HA 0.366 4.660 4.350 -0.094 0.000 0.281 198 T C 1.120 175.772 174.700 -0.080 0.000 0.993 198 T CA 0.414 62.436 62.100 -0.130 0.000 0.933 198 T CB 0.072 68.754 68.868 -0.310 0.000 1.187 198 T HN 0.804 nan 8.240 nan 0.000 0.559 199 Y N 0.460 120.766 120.300 0.009 0.000 2.224 199 Y HA 0.111 4.603 4.550 -0.097 0.000 0.289 199 Y C 1.810 177.717 175.900 0.013 0.000 1.146 199 Y CA 0.768 58.875 58.100 0.012 0.000 1.182 199 Y CB -1.090 37.376 38.460 0.011 0.000 0.983 199 Y HN 0.459 nan 8.280 nan 0.000 0.524 200 K N 0.682 120.993 120.400 -0.149 0.000 2.640 200 K HA -0.131 4.133 4.320 -0.094 0.000 0.193 200 K C 0.240 176.844 176.600 0.007 0.000 1.036 200 K CA 1.348 57.624 56.287 -0.019 0.000 0.962 200 K CB -0.220 32.153 32.500 -0.212 0.000 0.791 200 K HN 0.565 nan 8.250 nan 0.000 0.491 201 E N -0.142 120.069 120.200 0.019 0.000 2.676 201 E HA 0.183 4.477 4.350 -0.094 0.000 0.225 201 E C -0.415 176.212 176.600 0.046 0.000 0.944 201 E CA -0.132 56.279 56.400 0.018 0.000 1.156 201 E CB 0.688 30.382 29.700 -0.010 0.000 1.117 201 E HN 0.124 nan 8.360 nan 0.000 0.523 202 I N 1.464 122.079 120.570 0.075 0.000 2.396 202 I HA 0.456 4.570 4.170 -0.094 0.000 0.289 202 I C 0.833 177.001 176.117 0.085 0.000 1.056 202 I CA 0.150 61.498 61.300 0.079 0.000 1.365 202 I CB 0.721 38.780 38.000 0.098 0.000 1.407 202 I HN 0.159 nan 8.210 nan 0.000 0.509 203 G N 5.451 114.295 108.800 0.074 0.000 2.332 203 G HA2 0.132 4.036 3.960 -0.094 0.000 0.265 203 G HA3 0.132 4.036 3.960 -0.094 0.000 0.265 203 G C -1.888 173.053 174.900 0.069 0.000 1.329 203 G CA -1.016 44.130 45.100 0.078 0.000 0.949 203 G HN 0.379 nan 8.290 nan 0.000 0.476 204 L N 1.019 122.290 121.223 0.081 0.000 2.268 204 L HA 0.793 5.076 4.340 -0.094 0.000 0.289 204 L C -0.467 176.467 176.870 0.107 0.000 1.064 204 L CA -0.569 54.311 54.840 0.066 0.000 0.824 204 L CB 0.133 42.193 42.059 0.003 0.000 1.202 204 L HN 0.449 nan 8.230 nan 0.000 0.433 205 L N 4.632 125.920 121.223 0.108 0.000 2.325 205 L HA 0.681 4.964 4.340 -0.094 0.000 0.278 205 L C 0.164 177.119 176.870 0.142 0.000 1.023 205 L CA -0.192 54.707 54.840 0.100 0.000 0.811 205 L CB 1.994 44.091 42.059 0.064 0.000 1.249 205 L HN 0.516 nan 8.230 nan 0.000 0.431 206 T N 0.785 115.395 114.554 0.094 0.000 2.886 206 T HA 0.416 4.710 4.350 -0.094 0.000 0.292 206 T C -0.989 173.757 174.700 0.077 0.000 1.012 206 T CA -0.374 61.788 62.100 0.103 0.000 0.982 206 T CB 1.279 70.195 68.868 0.080 0.000 1.018 206 T HN 0.483 nan 8.240 nan 0.000 0.451 207 c N 3.085 121.748 118.600 0.104 0.000 2.329 207 c HA 0.625 5.139 4.570 -0.094 0.000 0.329 207 c C 0.265 174.507 174.090 0.254 0.000 1.275 207 c CA -0.779 55.656 56.329 0.177 0.000 1.726 207 c CB 0.157 42.819 42.510 0.254 0.000 2.291 207 c HN 0.840 nan 8.230 nan 0.000 0.514 208 E N 1.189 121.601 120.200 0.354 0.000 2.266 208 E HA 0.716 5.009 4.350 -0.094 0.000 0.268 208 E C -0.931 175.893 176.600 0.373 0.000 0.879 208 E CA -0.428 56.199 56.400 0.379 0.000 0.762 208 E CB 2.181 31.995 29.700 0.191 0.000 1.199 208 E HN 0.782 nan 8.360 nan 0.000 0.422 209 A N 1.704 124.742 122.820 0.363 0.000 2.459 209 A HA 0.566 4.830 4.320 -0.094 0.000 0.296 209 A C -0.888 176.826 177.584 0.218 0.000 1.039 209 A CA -0.762 51.355 52.037 0.133 0.000 0.698 209 A CB 1.639 20.508 19.000 -0.219 0.000 1.261 209 A HN 0.448 nan 8.150 nan 0.000 0.405 210 T N 1.731 116.368 114.554 0.139 0.000 2.788 210 T HA 0.527 4.820 4.350 -0.094 0.000 0.296 210 T C -0.644 174.147 174.700 0.152 0.000 1.009 210 T CA -0.376 61.817 62.100 0.155 0.000 0.949 210 T CB 0.948 69.862 68.868 0.076 0.000 0.946 210 T HN 0.507 nan 8.240 nan 0.000 0.453 211 V N 4.765 124.835 119.914 0.260 0.000 2.378 211 V HA 0.418 4.482 4.120 -0.094 0.000 0.288 211 V C 0.232 176.442 176.094 0.194 0.000 1.016 211 V CA -0.857 61.556 62.300 0.187 0.000 0.840 211 V CB 0.992 32.901 31.823 0.143 0.000 0.994 211 V HN 0.985 nan 8.190 nan 0.000 0.431 212 N N 4.338 123.107 118.700 0.114 0.000 2.780 212 N HA -0.179 4.505 4.740 -0.094 0.000 0.247 212 N C 1.148 176.722 175.510 0.106 0.000 1.076 212 N CA 1.357 54.465 53.050 0.097 0.000 0.688 212 N CB -0.982 37.563 38.487 0.097 0.000 0.957 212 N HN 1.450 nan 8.380 nan 0.000 0.551 213 G N -0.815 108.033 108.800 0.080 0.000 2.196 213 G HA2 -0.361 3.542 3.960 -0.094 0.000 0.268 213 G HA3 -0.361 3.542 3.960 -0.094 0.000 0.268 213 G C -0.097 174.822 174.900 0.032 0.000 0.975 213 G CA 1.015 46.143 45.100 0.047 0.000 0.648 213 G HN 0.779 nan 8.290 nan 0.000 0.538 214 H N -0.461 118.587 119.070 -0.038 0.000 2.467 214 H HA 0.602 5.101 4.556 -0.094 0.000 0.326 214 H C -0.278 174.896 175.328 -0.257 0.000 1.094 214 H CA -0.566 55.378 56.048 -0.173 0.000 1.253 214 H CB 1.482 31.118 29.762 -0.211 0.000 1.439 214 H HN 0.223 nan 8.280 nan 0.000 0.479 215 L N 6.133 127.171 121.223 -0.308 0.000 2.275 215 L HA 0.298 4.581 4.340 -0.094 0.000 0.288 215 L C -1.424 175.336 176.870 -0.182 0.000 1.046 215 L CA -0.278 54.480 54.840 -0.138 0.000 0.805 215 L CB 0.263 42.265 42.059 -0.096 0.000 1.193 215 L HN 0.502 nan 8.230 nan 0.000 0.426 216 Y N 3.654 124.109 120.300 0.258 0.000 2.587 216 Y HA 0.711 5.204 4.550 -0.094 0.000 0.337 216 Y C -0.535 175.566 175.900 0.335 0.000 1.065 216 Y CA -0.845 57.440 58.100 0.309 0.000 1.126 216 Y CB 1.827 40.505 38.460 0.362 0.000 1.279 216 Y HN 0.457 nan 8.280 nan 0.000 0.489 217 K N -0.756 119.882 120.400 0.396 0.000 2.569 217 K HA 0.615 4.879 4.320 -0.094 0.000 0.259 217 K C -1.847 174.724 176.600 -0.048 0.000 0.932 217 K CA -0.984 55.401 56.287 0.164 0.000 0.833 217 K CB 1.700 34.275 32.500 0.125 0.000 1.340 217 K HN 0.558 nan 8.250 nan 0.000 0.429 218 T N -0.032 114.361 114.554 -0.269 0.000 2.829 218 T HA 0.475 4.768 4.350 -0.094 0.000 0.280 218 T C -0.551 174.069 174.700 -0.133 0.000 0.999 218 T CA -1.052 60.898 62.100 -0.249 0.000 0.983 218 T CB 0.965 69.617 68.868 -0.360 0.000 0.968 218 T HN 0.555 nan 8.240 nan 0.000 0.446 219 N N 1.555 120.139 118.700 -0.193 0.000 2.370 219 N HA 0.486 5.170 4.740 -0.094 0.000 0.303 219 N C -1.446 173.817 175.510 -0.411 0.000 1.103 219 N CA -0.565 52.403 53.050 -0.137 0.000 0.848 219 N CB 1.973 40.416 38.487 -0.073 0.000 1.235 219 N HN 0.623 nan 8.380 nan 0.000 0.496 220 Y N -0.056 120.246 120.300 0.003 0.000 2.545 220 Y HA 0.507 4.998 4.550 -0.099 0.000 0.348 220 Y C -0.337 175.541 175.900 -0.037 0.000 1.002 220 Y CA -0.885 57.198 58.100 -0.028 0.000 1.039 220 Y CB 2.421 40.880 38.460 -0.001 0.000 1.271 220 Y HN 0.205 nan 8.280 nan 0.000 0.467 221 L N 2.800 124.060 121.223 0.062 0.000 2.372 221 L HA 0.426 4.710 4.340 -0.094 0.000 0.273 221 L C -0.576 176.305 176.870 0.017 0.000 0.989 221 L CA -0.698 54.153 54.840 0.018 0.000 0.841 221 L CB 1.531 43.563 42.059 -0.045 0.000 1.225 221 L HN 0.847 nan 8.230 nan 0.000 0.414 222 T N -0.805 113.773 114.554 0.040 0.000 2.794 222 T HA 0.215 4.509 4.350 -0.094 0.000 0.296 222 T C -0.350 174.381 174.700 0.052 0.000 0.949 222 T CA -0.337 61.779 62.100 0.028 0.000 1.101 222 T CB 0.755 69.645 68.868 0.037 0.000 0.905 222 T HN 0.494 nan 8.240 nan 0.000 0.516 223 H N 2.919 121.908 119.070 -0.135 0.000 2.685 223 H HA 0.409 4.912 4.556 -0.088 0.000 0.307 223 H C 0.083 175.384 175.328 -0.045 0.000 1.017 223 H CA -1.175 54.803 56.048 -0.118 0.000 1.237 223 H CB 0.786 30.420 29.762 -0.213 0.000 1.409 223 H HN 0.834 nan 8.280 nan 0.000 0.488 224 R N 4.810 125.190 120.500 -0.201 0.000 2.316 224 R HA 0.288 4.571 4.340 -0.094 0.000 0.314 224 R C -0.300 175.747 176.300 -0.421 0.000 1.069 224 R CA -0.221 55.749 56.100 -0.216 0.000 0.959 224 R CB 0.360 30.625 30.300 -0.059 0.000 0.987 224 R HN 0.781 nan 8.270 nan 0.000 0.446 225 Q N 0.000 119.632 119.800 -0.281 0.000 2.315 225 Q HA 0.000 4.284 4.340 -0.094 0.000 0.214 225 Q CA 0.000 55.683 55.803 -0.200 0.000 1.022 225 Q CB 0.000 28.672 28.738 -0.111 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481