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 1rv6_1_Y DATA FIRST_RESID 133 DATA SEQUENCE RPFVEMYSEI PEIIHMTEGR ELVIPcRVTS PNITVTLKKF PLDTLIPDGK DATA SEQUENCE RIIWDSRKGF IISNATYKEI GLLTcEATVN GHLYKTNYLT HR 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 133 R HA 0.000 nan 4.340 nan 0.000 0.208 133 R C 0.000 176.074 176.300 -0.376 0.000 0.893 133 R CA 0.000 55.817 56.100 -0.472 0.000 0.921 133 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 134 P HA 0.138 nan 4.420 nan 0.000 0.220 134 P C -0.186 176.913 177.300 -0.335 0.000 1.154 134 P CA 0.569 63.418 63.100 -0.418 0.000 0.837 134 P CB 0.196 31.558 31.700 -0.563 0.000 0.815 135 F N 0.251 120.172 119.950 -0.048 0.000 2.495 135 F HA 0.024 4.550 4.527 -0.000 0.000 0.365 135 F C 2.042 177.861 175.800 0.033 0.000 1.090 135 F CA -0.304 57.723 58.000 0.045 0.000 1.235 135 F CB 0.333 39.396 39.000 0.104 0.000 1.119 135 F HN -0.345 nan 8.300 nan 0.000 0.562 136 V N 0.823 120.872 119.914 0.225 0.000 2.295 136 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 136 V C 0.715 176.894 176.094 0.143 0.000 1.049 136 V CA 1.474 63.856 62.300 0.137 0.000 1.024 136 V CB -0.584 31.303 31.823 0.107 0.000 0.648 136 V HN 0.597 nan 8.190 nan 0.000 0.447 137 E N 1.189 121.497 120.200 0.179 0.000 2.223 137 E HA 0.305 4.655 4.350 -0.000 0.000 0.282 137 E C 0.205 176.889 176.600 0.141 0.000 1.046 137 E CA -0.081 56.399 56.400 0.133 0.000 0.857 137 E CB 0.705 30.479 29.700 0.124 0.000 1.055 137 E HN 0.476 nan 8.360 nan 0.000 0.409 138 M N 3.195 122.862 119.600 0.111 0.000 2.250 138 M HA 0.176 4.656 4.480 -0.000 0.000 0.325 138 M C -0.306 176.066 176.300 0.119 0.000 1.084 138 M CA -0.429 54.956 55.300 0.142 0.000 1.161 138 M CB 0.340 33.008 32.600 0.114 0.000 1.481 138 M HN 0.572 nan 8.290 nan 0.000 0.449 139 Y N 1.108 121.436 120.300 0.046 0.000 2.326 139 Y HA 0.555 5.104 4.550 -0.000 0.000 0.333 139 Y C -0.653 175.234 175.900 -0.020 0.000 1.240 139 Y CA -0.534 57.566 58.100 -0.000 0.000 1.365 139 Y CB 0.931 39.425 38.460 0.057 0.000 1.289 139 Y HN 0.846 nan 8.280 nan 0.000 0.548 140 S N 1.911 117.277 115.700 -0.555 0.000 2.540 140 S HA 0.248 4.718 4.470 -0.000 0.000 0.275 140 S C 0.139 174.524 174.600 -0.359 0.000 1.123 140 S CA -0.704 57.064 58.200 -0.721 0.000 0.907 140 S CB 1.411 64.388 63.200 -0.371 0.000 1.081 140 S HN 0.893 nan 8.310 nan 0.000 0.476 141 E N 2.040 122.084 120.200 -0.261 0.000 2.171 141 E HA -0.100 4.250 4.350 -0.000 0.000 0.197 141 E C 0.259 176.811 176.600 -0.081 0.000 0.997 141 E CA 1.039 57.427 56.400 -0.020 0.000 0.810 141 E CB -0.063 29.639 29.700 0.003 0.000 0.738 141 E HN 0.453 nan 8.360 nan 0.000 0.467 142 I N 3.287 123.775 120.570 -0.138 0.000 2.337 142 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 142 I C -1.998 174.029 176.117 -0.150 0.000 1.046 142 I CA -3.103 58.121 61.300 -0.125 0.000 1.324 142 I CB -0.232 37.697 38.000 -0.118 0.000 1.409 142 I HN -0.112 nan 8.210 nan 0.000 0.494 143 P HA 0.046 nan 4.420 nan 0.000 0.269 143 P C -0.178 177.032 177.300 -0.151 0.000 1.215 143 P CA -0.220 62.775 63.100 -0.175 0.000 0.780 143 P CB 1.043 32.675 31.700 -0.113 0.000 0.898 144 E N 1.555 121.646 120.200 -0.183 0.000 2.289 144 E HA 0.223 4.573 4.350 -0.000 0.000 0.278 144 E C -0.353 176.275 176.600 0.046 0.000 1.032 144 E CA -0.628 55.746 56.400 -0.042 0.000 0.854 144 E CB 0.242 29.963 29.700 0.035 0.000 1.046 144 E HN 0.323 nan 8.360 nan 0.000 0.409 145 I N 6.122 126.681 120.570 -0.018 0.000 2.379 145 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 145 I C -0.069 175.962 176.117 -0.143 0.000 1.063 145 I CA 0.037 61.278 61.300 -0.098 0.000 1.351 145 I CB 0.421 38.312 38.000 -0.181 0.000 1.410 145 I HN 0.412 nan 8.210 nan 0.000 0.505 146 I N 6.412 126.910 120.570 -0.120 0.000 2.378 146 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 146 I C -0.394 175.620 176.117 -0.171 0.000 0.992 146 I CA -0.645 60.589 61.300 -0.109 0.000 1.154 146 I CB 1.046 39.037 38.000 -0.016 0.000 1.315 146 I HN 0.503 nan 8.210 nan 0.000 0.448 147 H N 6.469 125.586 119.070 0.077 0.000 2.502 147 H HA 0.635 5.190 4.556 -0.000 0.000 0.327 147 H C -0.217 175.143 175.328 0.053 0.000 1.099 147 H CA -0.600 55.498 56.048 0.084 0.000 1.323 147 H CB 1.219 31.028 29.762 0.078 0.000 1.450 147 H HN 0.530 nan 8.280 nan 0.000 0.502 148 M N -0.187 119.505 119.600 0.153 0.000 2.664 148 M HA 0.701 5.181 4.480 -0.000 0.000 0.279 148 M C -1.217 175.121 176.300 0.065 0.000 1.275 148 M CA -0.684 54.667 55.300 0.086 0.000 0.829 148 M CB 2.090 34.723 32.600 0.054 0.000 1.727 148 M HN 0.461 nan 8.290 nan 0.000 0.459 149 T N -2.036 112.545 114.554 0.045 0.000 2.909 149 T HA 0.546 4.896 4.350 -0.000 0.000 0.299 149 T C -0.868 173.849 174.700 0.029 0.000 1.073 149 T CA -0.822 61.298 62.100 0.033 0.000 0.999 149 T CB 1.663 70.549 68.868 0.029 0.000 1.098 149 T HN 0.920 nan 8.240 nan 0.000 0.477 150 E N 0.353 120.571 120.200 0.030 0.000 2.452 150 E HA 0.344 4.694 4.350 -0.000 0.000 0.261 150 E C 1.444 178.060 176.600 0.026 0.000 0.987 150 E CA 1.772 58.192 56.400 0.033 0.000 0.926 150 E CB -0.378 29.349 29.700 0.045 0.000 0.934 150 E HN 1.052 nan 8.360 nan 0.000 0.452 151 G N 4.235 113.049 108.800 0.022 0.000 2.420 151 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.221 151 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.221 151 G C 0.123 175.033 174.900 0.016 0.000 1.117 151 G CA 0.150 45.261 45.100 0.018 0.000 0.657 151 G HN 0.570 nan 8.290 nan 0.000 0.512 152 R N 1.514 122.024 120.500 0.018 0.000 2.500 152 R HA 0.563 4.903 4.340 -0.000 0.000 0.275 152 R C 0.451 176.762 176.300 0.018 0.000 1.051 152 R CA -0.467 55.643 56.100 0.018 0.000 1.088 152 R CB 0.978 31.290 30.300 0.019 0.000 1.063 152 R HN 0.438 nan 8.270 nan 0.000 0.511 153 E N 1.349 121.559 120.200 0.017 0.000 2.508 153 E HA -0.082 4.268 4.350 -0.000 0.000 0.266 153 E C -1.069 175.543 176.600 0.020 0.000 1.010 153 E CA 0.217 56.627 56.400 0.018 0.000 0.955 153 E CB 0.533 30.242 29.700 0.015 0.000 0.946 153 E HN 0.147 nan 8.360 nan 0.000 0.454 154 L N 4.818 126.053 121.223 0.021 0.000 2.381 154 L HA 0.333 4.673 4.340 -0.000 0.000 0.274 154 L C -1.436 175.445 176.870 0.018 0.000 0.988 154 L CA -0.691 54.159 54.840 0.018 0.000 0.824 154 L CB 1.933 44.001 42.059 0.014 0.000 1.263 154 L HN 0.243 nan 8.230 nan 0.000 0.410 155 V N 6.444 126.358 119.914 0.001 0.000 2.357 155 V HA 0.420 4.540 4.120 -0.000 0.000 0.284 155 V C -0.140 175.911 176.094 -0.071 0.000 1.018 155 V CA -0.549 61.747 62.300 -0.008 0.000 0.841 155 V CB 1.471 33.287 31.823 -0.011 0.000 0.991 155 V HN 0.478 nan 8.190 nan 0.000 0.437 156 I N 8.446 128.983 120.570 -0.055 0.000 2.269 156 I HA 0.277 4.447 4.170 -0.000 0.000 0.293 156 I C -1.609 174.387 176.117 -0.201 0.000 1.106 156 I CA -2.733 58.423 61.300 -0.240 0.000 1.248 156 I CB 1.068 39.025 38.000 -0.071 0.000 1.444 156 I HN 0.433 nan 8.210 nan 0.000 0.497 157 P HA 0.028 nan 4.420 nan 0.000 0.258 157 P C 0.567 177.924 177.300 0.095 0.000 1.559 157 P CA -0.137 62.920 63.100 -0.071 0.000 0.855 157 P CB -0.770 30.908 31.700 -0.036 0.000 1.594 158 c N 0.344 119.063 118.600 0.198 0.000 3.183 158 c HA 0.352 4.922 4.570 -0.000 0.000 0.545 158 c C 1.236 175.631 174.090 0.509 0.000 1.044 158 c CA -1.454 55.146 56.329 0.452 0.000 1.117 158 c CB -2.249 40.582 42.510 0.535 0.000 1.393 158 c HN 0.285 nan 8.230 nan 0.000 0.611 159 R N 1.337 122.019 120.500 0.303 0.000 2.827 159 R HA 0.550 4.890 4.340 -0.000 0.000 0.269 159 R C 0.002 176.439 176.300 0.228 0.000 1.048 159 R CA 0.087 56.290 56.100 0.173 0.000 1.173 159 R CB 0.117 30.455 30.300 0.064 0.000 1.070 159 R HN 0.659 nan 8.270 nan 0.000 0.498 160 V N -2.988 116.963 119.914 0.063 0.000 3.105 160 V HA 0.421 4.540 4.120 -0.000 0.000 0.311 160 V C 0.842 176.906 176.094 -0.050 0.000 1.287 160 V CA -0.235 62.048 62.300 -0.027 0.000 1.066 160 V CB 1.536 33.312 31.823 -0.079 0.000 1.105 160 V HN 0.993 nan 8.190 nan 0.000 0.462 161 T N -2.230 112.277 114.554 -0.078 0.000 3.039 161 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 161 T C 0.886 175.555 174.700 -0.053 0.000 1.052 161 T CA 0.836 62.899 62.100 -0.061 0.000 1.125 161 T CB -0.091 68.736 68.868 -0.068 0.000 0.908 161 T HN 1.486 nan 8.240 nan 0.000 0.473 162 S N 1.630 117.301 115.700 -0.048 0.000 2.542 162 S HA 0.566 5.036 4.470 -0.000 0.000 0.293 162 S C -2.219 172.373 174.600 -0.014 0.000 1.089 162 S CA -1.544 56.637 58.200 -0.032 0.000 0.961 162 S CB 2.265 65.450 63.200 -0.026 0.000 1.062 162 S HN -0.031 nan 8.310 nan 0.000 0.483 163 P HA -0.042 nan 4.420 nan 0.000 0.219 163 P C 0.013 177.345 177.300 0.053 0.000 1.150 163 P CA 1.077 64.174 63.100 -0.004 0.000 0.814 163 P CB -0.620 31.066 31.700 -0.024 0.000 0.787 164 N N 0.057 118.778 118.700 0.036 0.000 2.843 164 N HA 0.251 4.991 4.740 -0.000 0.000 0.284 164 N C -0.236 175.299 175.510 0.043 0.000 1.274 164 N CA -0.066 53.011 53.050 0.044 0.000 1.045 164 N CB -0.723 37.778 38.487 0.024 0.000 1.370 164 N HN 0.173 nan 8.380 nan 0.000 0.525 165 I N 0.176 120.789 120.570 0.072 0.000 2.418 165 I HA 0.186 4.356 4.170 -0.000 0.000 0.287 165 I C -0.338 175.810 176.117 0.052 0.000 1.008 165 I CA -0.623 60.701 61.300 0.041 0.000 1.104 165 I CB 1.785 39.781 38.000 -0.007 0.000 1.264 165 I HN 0.085 nan 8.210 nan 0.000 0.438 166 T N 6.064 120.608 114.554 -0.017 0.000 2.761 166 T HA 0.357 4.707 4.350 -0.000 0.000 0.296 166 T C -0.249 174.354 174.700 -0.163 0.000 0.934 166 T CA -0.230 61.814 62.100 -0.093 0.000 1.091 166 T CB 0.643 69.480 68.868 -0.052 0.000 0.896 166 T HN 0.172 nan 8.240 nan 0.000 0.515 167 V N 4.478 124.162 119.914 -0.383 0.000 2.483 167 V HA 0.355 4.475 4.120 -0.000 0.000 0.297 167 V C 0.349 176.352 176.094 -0.152 0.000 1.027 167 V CA -0.906 61.208 62.300 -0.310 0.000 0.855 167 V CB 2.012 33.502 31.823 -0.556 0.000 0.995 167 V HN 0.913 nan 8.190 nan 0.000 0.424 168 T N 6.016 120.569 114.554 -0.001 0.000 2.845 168 T HA 0.504 4.854 4.350 -0.000 0.000 0.288 168 T C -0.432 174.227 174.700 -0.069 0.000 0.980 168 T CA -0.218 61.867 62.100 -0.025 0.000 1.071 168 T CB 1.270 70.125 68.868 -0.022 0.000 0.941 168 T HN 0.362 nan 8.240 nan 0.000 0.487 169 L N 4.144 125.172 121.223 -0.324 0.000 2.262 169 L HA 0.485 4.825 4.340 -0.000 0.000 0.288 169 L C -0.311 176.400 176.870 -0.264 0.000 1.035 169 L CA -0.136 54.388 54.840 -0.526 0.000 0.820 169 L CB 0.209 41.495 42.059 -1.289 0.000 1.204 169 L HN 0.493 nan 8.230 nan 0.000 0.424 170 K N 4.302 124.620 120.400 -0.136 0.000 2.203 170 K HA 0.519 4.839 4.320 -0.000 0.000 0.251 170 K C -0.902 175.677 176.600 -0.036 0.000 0.944 170 K CA -0.989 55.253 56.287 -0.074 0.000 0.829 170 K CB 1.925 34.406 32.500 -0.031 0.000 1.125 170 K HN 0.310 nan 8.250 nan 0.000 0.430 171 K N 3.867 124.252 120.400 -0.024 0.000 2.426 171 K HA 0.214 4.534 4.320 -0.000 0.000 0.254 171 K C -1.219 175.420 176.600 0.064 0.000 0.936 171 K CA -0.576 55.729 56.287 0.029 0.000 0.801 171 K CB 0.906 33.406 32.500 0.000 0.000 1.139 171 K HN 0.549 nan 8.250 nan 0.000 0.424 172 F N 6.909 126.852 119.950 -0.011 0.000 2.572 172 F HA 0.105 4.632 4.527 -0.001 0.000 0.370 172 F C -1.135 174.665 175.800 -0.000 0.000 1.103 172 F CA -0.905 57.092 58.000 -0.005 0.000 1.286 172 F CB 0.950 39.950 39.000 0.000 0.000 1.105 172 F HN 0.541 nan 8.300 nan 0.000 0.583 173 P HA -0.064 nan 4.420 nan 0.000 0.220 173 P C 0.285 177.266 177.300 -0.533 0.000 1.154 173 P CA 1.270 63.597 63.100 -1.289 0.000 0.830 173 P CB 0.215 31.243 31.700 -1.121 0.000 0.803 174 L N -3.727 117.325 121.223 -0.286 0.000 3.386 174 L HA 0.519 4.859 4.340 -0.000 0.000 0.307 174 L C -0.348 176.457 176.870 -0.108 0.000 1.235 174 L CA -0.439 54.295 54.840 -0.178 0.000 1.056 174 L CB -0.505 41.457 42.059 -0.162 0.000 1.453 174 L HN -0.346 nan 8.230 nan 0.000 0.615 175 D N 1.418 121.764 120.400 -0.090 0.000 2.304 175 D HA 0.333 4.973 4.640 -0.000 0.000 0.250 175 D C -0.187 176.071 176.300 -0.071 0.000 1.107 175 D CA 0.323 54.282 54.000 -0.069 0.000 0.885 175 D CB 1.782 42.548 40.800 -0.057 0.000 1.192 175 D HN -0.015 nan 8.370 nan 0.000 0.436 176 T N 2.624 117.135 114.554 -0.071 0.000 2.770 176 T HA 0.260 4.609 4.350 -0.000 0.000 0.283 176 T C -0.152 174.493 174.700 -0.091 0.000 0.988 176 T CA -0.692 61.358 62.100 -0.084 0.000 0.957 176 T CB 0.631 69.459 68.868 -0.068 0.000 0.930 176 T HN -0.003 nan 8.240 nan 0.000 0.443 177 L N 5.024 126.168 121.223 -0.132 0.000 2.295 177 L HA 0.445 4.784 4.340 -0.000 0.000 0.288 177 L C 0.169 176.973 176.870 -0.110 0.000 1.079 177 L CA -0.291 54.474 54.840 -0.126 0.000 0.830 177 L CB -0.180 41.778 42.059 -0.168 0.000 1.200 177 L HN 0.620 nan 8.230 nan 0.000 0.438 178 I N 6.007 126.551 120.570 -0.044 0.000 2.352 178 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 178 I C -1.754 174.395 176.117 0.055 0.000 1.036 178 I CA -1.697 59.602 61.300 -0.002 0.000 1.336 178 I CB 1.059 39.058 38.000 -0.002 0.000 1.407 178 I HN 0.397 nan 8.210 nan 0.000 0.497 179 P HA -0.026 nan 4.420 nan 0.000 0.261 179 P C -0.299 177.075 177.300 0.123 0.000 1.203 179 P CA 0.138 63.353 63.100 0.191 0.000 0.767 179 P CB 0.351 32.224 31.700 0.289 0.000 0.785 180 D N 2.202 122.663 120.400 0.103 0.000 2.380 180 D HA 0.086 4.726 4.640 -0.000 0.000 0.212 180 D C 1.283 177.625 176.300 0.070 0.000 1.021 180 D CA 0.746 54.789 54.000 0.070 0.000 0.884 180 D CB -0.428 40.401 40.800 0.049 0.000 1.001 180 D HN 0.457 nan 8.370 nan 0.000 0.506 181 G N 1.181 110.031 108.800 0.084 0.000 2.138 181 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.193 181 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.193 181 G C 0.742 175.672 174.900 0.051 0.000 0.998 181 G CA 0.489 45.630 45.100 0.069 0.000 0.668 181 G HN 0.564 nan 8.290 nan 0.000 0.516 182 K N -1.275 119.156 120.400 0.052 0.000 2.826 182 K HA 0.235 4.555 4.320 -0.000 0.000 0.187 182 K C 1.589 178.212 176.600 0.038 0.000 1.662 182 K CA 0.320 56.630 56.287 0.038 0.000 1.307 182 K CB 0.233 32.750 32.500 0.028 0.000 1.792 182 K HN 0.208 nan 8.250 nan 0.000 0.618 183 R N 0.808 121.334 120.500 0.044 0.000 2.164 183 R HA 0.405 4.745 4.340 -0.000 0.000 0.198 183 R C 0.153 176.492 176.300 0.065 0.000 1.028 183 R CA 0.112 56.237 56.100 0.042 0.000 1.083 183 R CB 0.551 30.867 30.300 0.026 0.000 1.026 183 R HN 0.062 nan 8.270 nan 0.000 0.514 184 I N 3.172 123.795 120.570 0.088 0.000 2.361 184 I HA 0.278 4.448 4.170 -0.000 0.000 0.282 184 I C -0.722 175.513 176.117 0.197 0.000 1.075 184 I CA -0.419 60.971 61.300 0.151 0.000 1.205 184 I CB 1.329 39.411 38.000 0.137 0.000 1.406 184 I HN 0.067 nan 8.210 nan 0.000 0.481 185 I N 4.754 125.435 120.570 0.185 0.000 2.353 185 I HA 0.189 4.359 4.170 -0.000 0.000 0.293 185 I C -0.263 175.982 176.117 0.212 0.000 0.992 185 I CA -0.502 60.894 61.300 0.160 0.000 1.268 185 I CB 1.157 39.196 38.000 0.064 0.000 1.387 185 I HN 0.660 nan 8.210 nan 0.000 0.478 186 W N 7.726 129.019 121.300 -0.013 0.000 2.311 186 W HA 0.283 4.943 4.660 0.000 0.000 0.317 186 W C -1.164 175.238 176.519 -0.194 0.000 1.065 186 W CA -0.394 56.824 57.345 -0.211 0.000 1.364 186 W CB 1.074 30.424 29.460 -0.183 0.000 1.233 186 W HN 0.511 nan 8.180 nan 0.000 0.409 187 D N 3.800 123.690 120.400 -0.850 0.000 2.349 187 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 187 D C 1.018 176.522 176.300 -1.328 0.000 1.071 187 D CA -0.057 53.431 54.000 -0.853 0.000 0.832 187 D CB 2.159 42.707 40.800 -0.419 0.000 1.086 187 D HN 0.359 nan 8.370 nan 0.000 0.504 188 S N 3.768 118.724 115.700 -1.240 0.000 2.469 188 S HA -0.069 4.401 4.470 -0.000 0.000 0.238 188 S C 1.346 175.670 174.600 -0.460 0.000 0.998 188 S CA 0.947 58.601 58.200 -0.910 0.000 0.957 188 S CB 0.027 62.945 63.200 -0.470 0.000 0.764 188 S HN 0.507 nan 8.310 nan 0.000 0.514 189 R N -0.545 119.728 120.500 -0.378 0.000 2.308 189 R HA 0.310 4.650 4.340 -0.000 0.000 0.202 189 R C 1.967 178.167 176.300 -0.166 0.000 0.898 189 R CA 0.174 56.148 56.100 -0.209 0.000 1.046 189 R CB 0.141 30.345 30.300 -0.161 0.000 1.026 189 R HN 0.294 nan 8.270 nan 0.000 0.512 190 K N -0.647 119.618 120.400 -0.224 0.000 2.380 190 K HA 0.169 4.489 4.320 -0.000 0.000 0.200 190 K C 0.610 177.148 176.600 -0.104 0.000 1.201 190 K CA 0.736 56.941 56.287 -0.137 0.000 0.916 190 K CB 1.281 33.703 32.500 -0.131 0.000 1.187 190 K HN 0.204 nan 8.250 nan 0.000 0.498 191 G N 0.365 109.035 108.800 -0.218 0.000 2.348 191 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.199 191 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.199 191 G C -1.386 173.426 174.900 -0.146 0.000 1.235 191 G CA -0.783 44.283 45.100 -0.057 0.000 1.264 191 G HN 0.037 nan 8.290 nan 0.000 0.543 192 F N 0.998 121.086 119.950 0.231 0.000 2.436 192 F HA 0.750 5.277 4.527 -0.000 0.000 0.340 192 F C 0.496 176.341 175.800 0.074 0.000 1.113 192 F CA -0.550 57.578 58.000 0.213 0.000 1.022 192 F CB 1.699 40.825 39.000 0.210 0.000 1.128 192 F HN 0.303 nan 8.300 nan 0.000 0.466 193 I N 4.776 125.464 120.570 0.197 0.000 2.354 193 I HA 0.374 4.544 4.170 -0.000 0.000 0.292 193 I C -0.572 175.613 176.117 0.114 0.000 0.989 193 I CA -0.262 61.103 61.300 0.107 0.000 1.188 193 I CB 1.199 39.224 38.000 0.043 0.000 1.342 193 I HN 0.375 nan 8.210 nan 0.000 0.457 194 I N 5.516 126.134 120.570 0.080 0.000 2.354 194 I HA 0.298 4.468 4.170 -0.000 0.000 0.286 194 I C 0.029 176.167 176.117 0.034 0.000 1.007 194 I CA -0.421 60.913 61.300 0.057 0.000 1.167 194 I CB 1.356 39.379 38.000 0.040 0.000 1.320 194 I HN 0.582 nan 8.210 nan 0.000 0.458 195 S N 5.435 121.153 115.700 0.030 0.000 2.499 195 S HA 0.401 4.871 4.470 -0.000 0.000 0.279 195 S C 0.043 174.650 174.600 0.013 0.000 1.219 195 S CA -0.634 57.578 58.200 0.020 0.000 1.062 195 S CB 0.675 63.886 63.200 0.019 0.000 0.978 195 S HN 0.775 nan 8.310 nan 0.000 0.489 196 N N 0.541 119.247 118.700 0.010 0.000 2.469 196 N HA -0.131 4.609 4.740 -0.000 0.000 0.283 196 N C -0.472 175.036 175.510 -0.004 0.000 1.326 196 N CA 0.609 53.662 53.050 0.005 0.000 0.646 196 N CB -1.039 37.450 38.487 0.003 0.000 0.894 196 N HN 1.070 nan 8.380 nan 0.000 0.533 197 A N 1.875 124.695 122.820 -0.000 0.000 2.350 197 A HA 0.445 4.765 4.320 -0.000 0.000 0.293 197 A C 1.198 178.773 177.584 -0.015 0.000 1.231 197 A CA 0.259 52.290 52.037 -0.010 0.000 0.883 197 A CB 0.300 19.302 19.000 0.003 0.000 1.133 197 A HN 0.550 nan 8.150 nan 0.000 0.533 198 T N 0.066 114.585 114.554 -0.059 0.000 2.833 198 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 198 T C 1.074 175.724 174.700 -0.084 0.000 1.031 198 T CA 0.480 62.533 62.100 -0.079 0.000 0.937 198 T CB 0.047 68.801 68.868 -0.190 0.000 1.256 198 T HN 0.878 nan 8.240 nan 0.000 0.551 199 Y N 0.098 120.402 120.300 0.005 0.000 2.421 199 Y HA 0.203 4.753 4.550 -0.000 0.000 0.292 199 Y C 2.025 177.930 175.900 0.009 0.000 1.136 199 Y CA 0.593 58.696 58.100 0.005 0.000 1.255 199 Y CB -0.811 37.651 38.460 0.003 0.000 0.991 199 Y HN 0.475 nan 8.280 nan 0.000 0.552 200 K N 0.452 120.422 120.400 -0.717 0.000 2.442 200 K HA -0.120 4.200 4.320 -0.000 0.000 0.198 200 K C 0.706 177.213 176.600 -0.155 0.000 1.042 200 K CA 1.356 57.375 56.287 -0.447 0.000 0.958 200 K CB -0.063 32.115 32.500 -0.537 0.000 0.766 200 K HN 0.420 nan 8.250 nan 0.000 0.474 201 E N 0.402 120.538 120.200 -0.107 0.000 2.481 201 E HA 0.167 4.517 4.350 -0.000 0.000 0.198 201 E C -0.006 176.598 176.600 0.007 0.000 1.027 201 E CA -0.019 56.356 56.400 -0.042 0.000 0.900 201 E CB 0.371 30.047 29.700 -0.041 0.000 0.993 201 E HN 0.178 nan 8.360 nan 0.000 0.482 202 I N 0.944 121.534 120.570 0.033 0.000 2.416 202 I HA 0.424 4.593 4.170 -0.000 0.000 0.288 202 I C 0.907 177.067 176.117 0.071 0.000 1.051 202 I CA -0.053 61.281 61.300 0.057 0.000 1.375 202 I CB 0.704 38.748 38.000 0.072 0.000 1.407 202 I HN 0.157 nan 8.210 nan 0.000 0.516 203 G N 5.608 114.449 108.800 0.069 0.000 2.288 203 G HA2 0.037 3.996 3.960 -0.000 0.000 0.227 203 G HA3 0.037 3.996 3.960 -0.000 0.000 0.227 203 G C -1.762 173.176 174.900 0.062 0.000 1.339 203 G CA -0.956 44.187 45.100 0.072 0.000 1.057 203 G HN 0.437 nan 8.290 nan 0.000 0.470 204 L N 1.710 122.970 121.223 0.061 0.000 2.259 204 L HA 0.756 5.096 4.340 -0.000 0.000 0.288 204 L C -0.060 176.870 176.870 0.102 0.000 1.051 204 L CA -0.585 54.285 54.840 0.049 0.000 0.824 204 L CB 0.177 42.211 42.059 -0.041 0.000 1.206 204 L HN 0.501 nan 8.230 nan 0.000 0.429 205 L N 4.119 125.405 121.223 0.104 0.000 2.334 205 L HA 0.724 5.064 4.340 -0.000 0.000 0.272 205 L C -0.151 176.795 176.870 0.126 0.000 1.020 205 L CA -0.679 54.224 54.840 0.106 0.000 0.812 205 L CB 1.813 43.928 42.059 0.093 0.000 1.264 205 L HN 0.464 nan 8.230 nan 0.000 0.439 206 T N 0.072 114.678 114.554 0.088 0.000 2.921 206 T HA 0.339 4.689 4.350 -0.000 0.000 0.297 206 T C -0.686 174.059 174.700 0.076 0.000 1.013 206 T CA -0.374 61.769 62.100 0.071 0.000 0.990 206 T CB 1.432 70.328 68.868 0.046 0.000 1.023 206 T HN 0.535 nan 8.240 nan 0.000 0.447 207 c N 3.258 121.924 118.600 0.110 0.000 2.330 207 c HA 0.565 5.135 4.570 -0.000 0.000 0.344 207 c C 0.583 174.807 174.090 0.224 0.000 1.273 207 c CA -0.795 55.658 56.329 0.206 0.000 1.879 207 c CB -0.457 42.263 42.510 0.351 0.000 2.376 207 c HN 0.811 nan 8.230 nan 0.000 0.534 208 E N 1.131 121.502 120.200 0.285 0.000 2.238 208 E HA 0.737 5.087 4.350 -0.000 0.000 0.267 208 E C -0.752 176.039 176.600 0.318 0.000 0.887 208 E CA -0.411 56.158 56.400 0.283 0.000 0.769 208 E CB 2.221 31.999 29.700 0.130 0.000 1.187 208 E HN 0.812 nan 8.360 nan 0.000 0.416 209 A N 1.617 124.635 122.820 0.331 0.000 2.547 209 A HA 0.549 4.869 4.320 -0.000 0.000 0.297 209 A C -0.925 176.799 177.584 0.234 0.000 1.056 209 A CA -0.681 51.461 52.037 0.175 0.000 0.688 209 A CB 1.940 20.941 19.000 0.001 0.000 1.282 209 A HN 0.423 nan 8.150 nan 0.000 0.400 210 T N 1.640 116.284 114.554 0.150 0.000 2.756 210 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 210 T C -0.821 173.984 174.700 0.176 0.000 0.985 210 T CA -0.223 61.975 62.100 0.163 0.000 0.955 210 T CB 0.859 69.767 68.868 0.067 0.000 0.930 210 T HN 0.613 nan 8.240 nan 0.000 0.451 211 V N 5.013 125.108 119.914 0.303 0.000 2.482 211 V HA 0.476 4.596 4.120 -0.000 0.000 0.295 211 V C 0.579 176.816 176.094 0.238 0.000 1.026 211 V CA -0.912 61.524 62.300 0.226 0.000 0.856 211 V CB 1.287 33.193 31.823 0.139 0.000 1.001 211 V HN 1.114 nan 8.190 nan 0.000 0.424 212 N N 4.113 122.891 118.700 0.130 0.000 2.783 212 N HA -0.185 4.555 4.740 -0.000 0.000 0.247 212 N C 0.894 176.467 175.510 0.105 0.000 1.089 212 N CA 0.918 54.029 53.050 0.101 0.000 0.690 212 N CB -0.670 37.875 38.487 0.097 0.000 0.991 212 N HN 1.604 nan 8.380 nan 0.000 0.552 213 G N -0.218 108.634 108.800 0.087 0.000 2.148 213 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 213 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 213 G C -0.353 174.581 174.900 0.057 0.000 0.981 213 G CA 0.794 45.929 45.100 0.058 0.000 0.670 213 G HN 0.831 nan 8.290 nan 0.000 0.528 214 H N -1.003 118.033 119.070 -0.057 0.000 2.717 214 H HA 0.590 5.146 4.556 -0.000 0.000 0.366 214 H C -1.028 174.134 175.328 -0.277 0.000 1.132 214 H CA -0.865 55.056 56.048 -0.211 0.000 1.180 214 H CB 1.858 31.429 29.762 -0.318 0.000 1.678 214 H HN 0.241 nan 8.280 nan 0.000 0.537 215 L N 5.796 126.693 121.223 -0.545 0.000 2.264 215 L HA 0.318 4.658 4.340 -0.000 0.000 0.289 215 L C -1.615 175.083 176.870 -0.287 0.000 1.044 215 L CA -0.233 54.443 54.840 -0.274 0.000 0.807 215 L CB 0.075 42.004 42.059 -0.217 0.000 1.192 215 L HN 0.441 nan 8.230 nan 0.000 0.425 216 Y N 4.454 124.831 120.300 0.129 0.000 2.352 216 Y HA 0.598 5.148 4.550 0.000 0.000 0.339 216 Y C -0.063 175.985 175.900 0.247 0.000 0.992 216 Y CA -0.619 57.603 58.100 0.204 0.000 1.100 216 Y CB 1.608 40.248 38.460 0.301 0.000 1.192 216 Y HN 0.445 nan 8.280 nan 0.000 0.458 217 K N 1.835 122.391 120.400 0.260 0.000 2.375 217 K HA 0.730 5.050 4.320 -0.000 0.000 0.249 217 K C -1.221 175.345 176.600 -0.057 0.000 0.942 217 K CA -1.022 55.329 56.287 0.106 0.000 0.806 217 K CB 2.403 34.936 32.500 0.056 0.000 1.227 217 K HN 0.501 nan 8.250 nan 0.000 0.430 218 T N 1.594 115.973 114.554 -0.290 0.000 2.928 218 T HA 0.328 4.678 4.350 -0.000 0.000 0.296 218 T C -0.855 173.600 174.700 -0.409 0.000 1.000 218 T CA -0.936 60.918 62.100 -0.409 0.000 0.989 218 T CB 0.890 69.337 68.868 -0.702 0.000 1.005 218 T HN 0.427 nan 8.240 nan 0.000 0.442 219 N N 2.077 120.493 118.700 -0.474 0.000 2.456 219 N HA 0.547 5.287 4.740 -0.000 0.000 0.296 219 N C -1.382 173.718 175.510 -0.683 0.000 1.102 219 N CA -0.402 52.417 53.050 -0.385 0.000 0.924 219 N CB 1.669 40.041 38.487 -0.192 0.000 1.186 219 N HN 0.513 nan 8.380 nan 0.000 0.492 220 Y N 0.129 120.411 120.300 -0.029 0.000 2.524 220 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 220 Y C -0.550 175.333 175.900 -0.029 0.000 1.005 220 Y CA -0.884 57.199 58.100 -0.028 0.000 1.025 220 Y CB 1.908 40.362 38.460 -0.010 0.000 1.275 220 Y HN 0.302 nan 8.280 nan 0.000 0.460 221 L N 2.901 124.193 121.223 0.115 0.000 2.349 221 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 221 L C -0.394 176.507 176.870 0.051 0.000 0.996 221 L CA -0.315 54.556 54.840 0.053 0.000 0.825 221 L CB 1.448 43.504 42.059 -0.005 0.000 1.243 221 L HN 0.780 nan 8.230 nan 0.000 0.412 222 T N 0.400 114.993 114.554 0.065 0.000 2.806 222 T HA 0.421 4.771 4.350 -0.000 0.000 0.290 222 T C -0.532 174.234 174.700 0.110 0.000 0.966 222 T CA -0.422 61.715 62.100 0.062 0.000 1.060 222 T CB 0.877 69.775 68.868 0.049 0.000 0.927 222 T HN 0.634 nan 8.240 nan 0.000 0.485 223 H N 1.309 120.372 119.070 -0.012 0.000 3.078 223 H HA 0.473 5.029 4.556 -0.000 0.000 0.319 223 H C -0.107 175.273 175.328 0.086 0.000 0.995 223 H CA -0.745 55.319 56.048 0.026 0.000 1.417 223 H CB 1.020 30.784 29.762 0.002 0.000 1.598 223 H HN 0.797 nan 8.280 nan 0.000 0.515 224 R N 0.000 120.379 120.500 -0.201 0.000 2.786 224 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 224 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 224 R CB 0.000 30.266 30.300 -0.057 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535