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_T 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 3.960 3.960 -0.000 0.000 0.244 132 G C 0.000 174.774 174.900 -0.211 0.000 0.946 132 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 133 R N 0.748 121.061 120.500 -0.312 0.000 2.523 133 R HA 0.071 4.411 4.340 -0.000 0.000 0.281 133 R C -1.321 174.721 176.300 -0.431 0.000 0.969 133 R CA -0.110 55.660 56.100 -0.550 0.000 1.093 133 R CB 0.850 30.954 30.300 -0.328 0.000 0.917 133 R HN 0.285 nan 8.270 nan 0.000 0.408 134 P HA -0.001 nan 4.420 nan 0.000 0.245 134 P C -0.406 176.600 177.300 -0.490 0.000 1.203 134 P CA 0.683 63.491 63.100 -0.486 0.000 0.792 134 P CB 0.445 31.807 31.700 -0.563 0.000 0.997 135 F N -0.704 119.159 119.950 -0.145 0.000 2.421 135 F HA 0.156 4.683 4.527 -0.000 0.000 0.337 135 F C 1.872 177.625 175.800 -0.079 0.000 1.105 135 F CA -0.744 57.220 58.000 -0.059 0.000 1.049 135 F CB 1.041 40.013 39.000 -0.046 0.000 1.139 135 F HN -0.402 nan 8.300 nan 0.000 0.479 136 V N 1.343 121.345 119.914 0.146 0.000 2.237 136 V HA -0.198 3.921 4.120 -0.000 0.000 0.245 136 V C 0.412 176.515 176.094 0.015 0.000 1.046 136 V CA 1.658 63.988 62.300 0.051 0.000 1.007 136 V CB -0.495 31.355 31.823 0.045 0.000 0.638 136 V HN 0.687 nan 8.190 nan 0.000 0.445 137 E N -0.137 120.055 120.200 -0.013 0.000 2.191 137 E HA 0.551 4.901 4.350 -0.000 0.000 0.263 137 E C -0.669 175.705 176.600 -0.376 0.000 0.881 137 E CA -0.318 55.972 56.400 -0.184 0.000 0.757 137 E CB 2.038 31.604 29.700 -0.224 0.000 1.147 137 E HN 0.309 nan 8.360 nan 0.000 0.414 138 M N 3.565 122.946 119.600 -0.365 0.000 2.205 138 M HA 0.332 4.812 4.480 -0.000 0.000 0.344 138 M C -1.731 174.319 176.300 -0.417 0.000 1.085 138 M CA -0.551 54.526 55.300 -0.371 0.000 1.001 138 M CB 0.796 33.337 32.600 -0.098 0.000 1.626 138 M HN 0.611 nan 8.290 nan 0.000 0.442 139 Y N 3.481 123.682 120.300 -0.165 0.000 2.842 139 Y HA 0.258 4.808 4.550 -0.000 0.000 0.334 139 Y C 0.938 176.727 175.900 -0.184 0.000 1.019 139 Y CA -0.873 57.121 58.100 -0.176 0.000 1.258 139 Y CB 0.682 38.980 38.460 -0.271 0.000 1.106 139 Y HN 0.813 nan 8.280 nan 0.000 0.545 140 S N -0.243 115.477 115.700 0.033 0.000 2.456 140 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 140 S C 1.329 175.928 174.600 -0.003 0.000 1.035 140 S CA 0.290 58.492 58.200 0.003 0.000 0.940 140 S CB 0.292 63.510 63.200 0.031 0.000 0.799 140 S HN 0.618 nan 8.310 nan 0.000 0.508 141 E N 0.575 120.780 120.200 0.009 0.000 2.057 141 E HA 0.206 4.556 4.350 -0.000 0.000 0.191 141 E C 0.033 176.610 176.600 -0.039 0.000 0.959 141 E CA 0.500 56.893 56.400 -0.011 0.000 0.828 141 E CB 0.205 29.905 29.700 0.000 0.000 0.800 141 E HN 0.333 nan 8.360 nan 0.000 0.460 142 I N 3.912 124.456 120.570 -0.045 0.000 2.354 142 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 142 I C -2.177 173.861 176.117 -0.132 0.000 0.989 142 I CA -2.461 58.788 61.300 -0.086 0.000 1.188 142 I CB 0.866 38.813 38.000 -0.087 0.000 1.342 142 I HN -0.085 nan 8.210 nan 0.000 0.457 143 P HA 0.072 nan 4.420 nan 0.000 0.270 143 P C -0.374 176.785 177.300 -0.235 0.000 1.223 143 P CA -0.197 62.796 63.100 -0.179 0.000 0.785 143 P CB 1.243 32.866 31.700 -0.129 0.000 0.923 144 E N 1.576 121.615 120.200 -0.267 0.000 2.174 144 E HA 0.218 4.568 4.350 -0.000 0.000 0.282 144 E C 0.034 176.624 176.600 -0.018 0.000 0.992 144 E CA -0.832 55.398 56.400 -0.284 0.000 0.803 144 E CB 0.542 29.957 29.700 -0.474 0.000 1.090 144 E HN 0.214 nan 8.360 nan 0.000 0.396 145 I N 4.551 125.080 120.570 -0.068 0.000 2.892 145 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 145 I C 0.573 176.665 176.117 -0.041 0.000 1.205 145 I CA 0.425 61.680 61.300 -0.076 0.000 1.409 145 I CB 0.176 38.084 38.000 -0.155 0.000 1.367 145 I HN 0.602 nan 8.210 nan 0.000 0.597 146 I N 4.762 125.279 120.570 -0.088 0.000 2.576 146 I HA 0.122 4.292 4.170 -0.000 0.000 0.279 146 I C -0.772 175.300 176.117 -0.075 0.000 1.114 146 I CA -0.600 60.684 61.300 -0.027 0.000 1.076 146 I CB 0.910 38.917 38.000 0.012 0.000 1.212 146 I HN 0.501 nan 8.210 nan 0.000 0.472 147 H N 6.321 125.413 119.070 0.036 0.000 2.886 147 H HA 0.406 4.962 4.556 -0.000 0.000 0.329 147 H C 0.109 175.427 175.328 -0.016 0.000 1.044 147 H CA 0.212 56.257 56.048 -0.005 0.000 1.456 147 H CB 0.614 30.360 29.762 -0.027 0.000 1.464 147 H HN 0.534 nan 8.280 nan 0.000 0.573 148 M N 0.015 119.645 119.600 0.050 0.000 2.704 148 M HA 0.679 5.159 4.480 -0.000 0.000 0.284 148 M C -1.111 175.195 176.300 0.011 0.000 1.275 148 M CA -0.653 54.666 55.300 0.032 0.000 0.811 148 M CB 2.175 34.792 32.600 0.028 0.000 1.741 148 M HN 0.281 nan 8.290 nan 0.000 0.458 149 T N 0.426 114.989 114.554 0.014 0.000 2.949 149 T HA 0.290 4.639 4.350 -0.000 0.000 0.300 149 T C -0.990 173.719 174.700 0.015 0.000 0.988 149 T CA -0.626 61.479 62.100 0.008 0.000 0.993 149 T CB 1.301 70.172 68.868 0.006 0.000 0.984 149 T HN 0.697 nan 8.240 nan 0.000 0.442 150 E N 1.448 121.660 120.200 0.020 0.000 2.608 150 E HA 0.151 4.501 4.350 -0.000 0.000 0.259 150 E C 1.374 177.985 176.600 0.019 0.000 0.951 150 E CA 1.878 58.294 56.400 0.027 0.000 0.945 150 E CB 0.455 30.180 29.700 0.041 0.000 0.916 150 E HN 1.074 nan 8.360 nan 0.000 0.477 151 G N 4.503 113.312 108.800 0.015 0.000 2.320 151 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.242 151 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.242 151 G C 0.600 175.505 174.900 0.009 0.000 1.033 151 G CA 0.305 45.412 45.100 0.011 0.000 0.620 151 G HN 0.504 nan 8.290 nan 0.000 0.517 152 R N 1.324 121.830 120.500 0.011 0.000 2.531 152 R HA 0.503 4.843 4.340 -0.000 0.000 0.260 152 R C 0.589 176.896 176.300 0.013 0.000 1.144 152 R CA -0.083 56.023 56.100 0.010 0.000 1.171 152 R CB 0.365 30.671 30.300 0.010 0.000 1.199 152 R HN 0.625 nan 8.270 nan 0.000 0.594 153 E N 1.017 121.225 120.200 0.014 0.000 2.366 153 E HA 0.256 4.606 4.350 -0.000 0.000 0.266 153 E C -1.159 175.454 176.600 0.023 0.000 1.051 153 E CA -0.515 55.896 56.400 0.018 0.000 0.884 153 E CB 0.866 30.575 29.700 0.015 0.000 1.006 153 E HN 0.264 nan 8.360 nan 0.000 0.417 154 L N 4.010 125.252 121.223 0.031 0.000 2.401 154 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 154 L C -1.804 175.094 176.870 0.046 0.000 0.991 154 L CA -0.814 54.047 54.840 0.035 0.000 0.818 154 L CB 2.238 44.320 42.059 0.037 0.000 1.321 154 L HN 0.505 nan 8.230 nan 0.000 0.413 155 V N 5.673 125.608 119.914 0.034 0.000 2.577 155 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 155 V C -0.579 175.523 176.094 0.012 0.000 1.042 155 V CA -0.522 61.803 62.300 0.042 0.000 0.872 155 V CB 1.904 33.736 31.823 0.015 0.000 0.998 155 V HN 0.547 nan 8.190 nan 0.000 0.423 156 I N 7.174 127.790 120.570 0.078 0.000 2.291 156 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 156 I C -1.378 174.740 176.117 0.002 0.000 1.050 156 I CA -2.699 58.599 61.300 -0.003 0.000 1.245 156 I CB 1.077 39.197 38.000 0.199 0.000 1.405 156 I HN 0.426 nan 8.210 nan 0.000 0.478 157 P HA -0.062 nan 4.420 nan 0.000 0.261 157 P C 0.613 177.932 177.300 0.032 0.000 1.297 157 P CA 0.181 63.209 63.100 -0.120 0.000 0.757 157 P CB -0.715 30.875 31.700 -0.184 0.000 1.149 158 c N 0.930 119.654 118.600 0.205 0.000 2.896 158 c HA 0.383 4.953 4.570 -0.000 0.000 0.499 158 c C 1.120 175.518 174.090 0.513 0.000 1.022 158 c CA -1.435 55.168 56.329 0.457 0.000 1.127 158 c CB -2.074 40.802 42.510 0.609 0.000 1.452 158 c HN 0.232 nan 8.230 nan 0.000 0.580 159 R N 1.267 121.944 120.500 0.295 0.000 2.490 159 R HA 0.714 5.054 4.340 -0.000 0.000 0.278 159 R C -0.278 176.154 176.300 0.220 0.000 1.069 159 R CA -0.438 55.764 56.100 0.169 0.000 1.080 159 R CB 0.540 30.849 30.300 0.015 0.000 1.030 159 R HN 0.487 nan 8.270 nan 0.000 0.491 160 V N -1.157 118.828 119.914 0.118 0.000 3.093 160 V HA 0.321 4.440 4.120 -0.000 0.000 0.320 160 V C 1.384 177.458 176.094 -0.033 0.000 1.093 160 V CA -0.536 61.769 62.300 0.007 0.000 1.016 160 V CB 1.479 33.304 31.823 0.004 0.000 1.096 160 V HN 0.982 nan 8.190 nan 0.000 0.452 161 T N -2.013 112.497 114.554 -0.074 0.000 3.148 161 T HA 0.232 4.582 4.350 -0.000 0.000 0.253 161 T C 0.552 175.220 174.700 -0.052 0.000 1.134 161 T CA 0.517 62.578 62.100 -0.064 0.000 1.051 161 T CB -0.416 68.402 68.868 -0.083 0.000 0.959 161 T HN 0.742 nan 8.240 nan 0.000 0.525 162 S N 1.321 116.996 115.700 -0.042 0.000 2.565 162 S HA 0.489 4.959 4.470 -0.000 0.000 0.269 162 S C -2.545 172.050 174.600 -0.008 0.000 1.153 162 S CA -1.089 57.095 58.200 -0.027 0.000 0.835 162 S CB 2.314 65.500 63.200 -0.023 0.000 1.122 162 S HN -0.018 nan 8.310 nan 0.000 0.462 163 P HA 0.035 nan 4.420 nan 0.000 0.236 163 P C 0.394 177.730 177.300 0.059 0.000 1.177 163 P CA 0.800 63.900 63.100 0.001 0.000 0.773 163 P CB -0.164 31.521 31.700 -0.025 0.000 0.878 164 N N -0.462 118.268 118.700 0.049 0.000 2.236 164 N HA 0.034 4.773 4.740 -0.000 0.000 0.196 164 N C 0.537 176.083 175.510 0.060 0.000 1.114 164 N CA -0.295 52.790 53.050 0.059 0.000 0.859 164 N CB -0.897 37.608 38.487 0.030 0.000 0.982 164 N HN 0.099 nan 8.380 nan 0.000 0.493 165 I N 2.002 122.607 120.570 0.059 0.000 2.668 165 I HA -0.038 4.131 4.170 -0.000 0.000 0.285 165 I C -0.145 175.993 176.117 0.035 0.000 1.168 165 I CA 0.291 61.605 61.300 0.023 0.000 1.424 165 I CB 0.294 38.279 38.000 -0.025 0.000 1.377 165 I HN 0.069 nan 8.210 nan 0.000 0.560 166 T N 6.452 120.995 114.554 -0.018 0.000 2.749 166 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 166 T C -0.037 174.591 174.700 -0.120 0.000 0.936 166 T CA -0.499 61.556 62.100 -0.075 0.000 1.060 166 T CB 1.192 70.034 68.868 -0.043 0.000 0.904 166 T HN 0.230 nan 8.240 nan 0.000 0.500 167 V N 3.744 123.489 119.914 -0.281 0.000 2.604 167 V HA 0.549 4.668 4.120 -0.000 0.000 0.305 167 V C 0.246 176.290 176.094 -0.083 0.000 1.043 167 V CA -0.798 61.393 62.300 -0.182 0.000 0.888 167 V CB 2.241 33.882 31.823 -0.303 0.000 0.995 167 V HN 0.984 nan 8.190 nan 0.000 0.429 168 T N 5.020 119.596 114.554 0.036 0.000 2.918 168 T HA 0.693 5.043 4.350 -0.000 0.000 0.286 168 T C -0.901 173.723 174.700 -0.127 0.000 1.026 168 T CA -0.430 61.656 62.100 -0.024 0.000 1.031 168 T CB 1.807 70.662 68.868 -0.022 0.000 1.046 168 T HN 0.406 nan 8.240 nan 0.000 0.479 169 L N 2.430 123.446 121.223 -0.344 0.000 2.333 169 L HA 0.693 5.032 4.340 -0.000 0.000 0.280 169 L C -0.835 175.892 176.870 -0.237 0.000 1.004 169 L CA -0.379 54.168 54.840 -0.489 0.000 0.820 169 L CB 1.123 42.533 42.059 -1.082 0.000 1.247 169 L HN 0.484 nan 8.230 nan 0.000 0.416 170 K N 3.604 123.923 120.400 -0.134 0.000 2.324 170 K HA 0.520 4.840 4.320 -0.000 0.000 0.253 170 K C -1.106 175.483 176.600 -0.018 0.000 0.932 170 K CA -0.831 55.418 56.287 -0.063 0.000 0.799 170 K CB 1.606 34.092 32.500 -0.023 0.000 1.154 170 K HN 0.246 nan 8.250 nan 0.000 0.425 171 K N 3.770 124.167 120.400 -0.004 0.000 2.293 171 K HA 0.236 4.556 4.320 -0.000 0.000 0.267 171 K C -0.970 175.681 176.600 0.084 0.000 1.010 171 K CA -0.583 55.733 56.287 0.048 0.000 0.875 171 K CB 0.541 33.059 32.500 0.030 0.000 1.106 171 K HN 0.556 nan 8.250 nan 0.000 0.450 172 F N 6.984 126.928 119.950 -0.010 0.000 2.563 172 F HA 0.119 4.646 4.527 -0.000 0.000 0.363 172 F C -1.258 174.543 175.800 0.001 0.000 1.123 172 F CA -0.942 57.053 58.000 -0.008 0.000 1.307 172 F CB 0.981 39.976 39.000 -0.009 0.000 1.115 172 F HN 0.493 nan 8.300 nan 0.000 0.592 173 P HA 0.072 nan 4.420 nan 0.000 0.244 173 P C 0.395 177.364 177.300 -0.552 0.000 1.191 173 P CA 0.824 63.110 63.100 -1.356 0.000 0.829 173 P CB 0.650 31.448 31.700 -1.503 0.000 1.008 174 L N -0.081 120.965 121.223 -0.294 0.000 3.218 174 L HA 0.389 4.729 4.340 -0.000 0.000 0.279 174 L C -0.449 176.360 176.870 -0.102 0.000 1.287 174 L CA 0.178 54.914 54.840 -0.173 0.000 1.024 174 L CB 0.246 42.225 42.059 -0.133 0.000 1.409 174 L HN -0.116 nan 8.230 nan 0.000 0.580 175 D N -0.675 119.674 120.400 -0.085 0.000 2.570 175 D HA 0.437 5.077 4.640 -0.000 0.000 0.244 175 D C -0.628 175.642 176.300 -0.049 0.000 1.178 175 D CA -0.115 53.853 54.000 -0.053 0.000 0.881 175 D CB 3.075 43.853 40.800 -0.035 0.000 1.453 175 D HN -0.253 nan 8.370 nan 0.000 0.447 176 T N 1.312 115.838 114.554 -0.048 0.000 2.881 176 T HA 0.304 4.654 4.350 -0.000 0.000 0.291 176 T C -0.770 173.892 174.700 -0.063 0.000 0.990 176 T CA -0.502 61.563 62.100 -0.059 0.000 0.976 176 T CB 0.795 69.634 68.868 -0.048 0.000 0.970 176 T HN 0.012 nan 8.240 nan 0.000 0.438 177 L N 5.128 126.292 121.223 -0.098 0.000 2.278 177 L HA 0.454 4.794 4.340 -0.000 0.000 0.287 177 L C -0.062 176.766 176.870 -0.069 0.000 1.072 177 L CA -0.464 54.322 54.840 -0.090 0.000 0.819 177 L CB 0.468 42.449 42.059 -0.130 0.000 1.176 177 L HN 0.576 nan 8.230 nan 0.000 0.435 178 I N 6.075 126.636 120.570 -0.015 0.000 2.297 178 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 178 I C -1.941 174.218 176.117 0.069 0.000 1.033 178 I CA -1.997 59.316 61.300 0.022 0.000 1.253 178 I CB 1.000 39.009 38.000 0.014 0.000 1.396 178 I HN 0.309 nan 8.210 nan 0.000 0.476 179 P HA 0.093 nan 4.420 nan 0.000 0.267 179 P C 0.057 177.424 177.300 0.112 0.000 1.209 179 P CA 0.071 63.276 63.100 0.175 0.000 0.763 179 P CB 0.556 32.417 31.700 0.269 0.000 0.816 180 D N 1.678 122.134 120.400 0.093 0.000 2.433 180 D HA 0.130 4.770 4.640 -0.000 0.000 0.211 180 D C 1.341 177.679 176.300 0.064 0.000 1.114 180 D CA 0.133 54.172 54.000 0.065 0.000 0.837 180 D CB -0.273 40.555 40.800 0.047 0.000 0.984 180 D HN 0.522 nan 8.370 nan 0.000 0.505 181 G N 0.791 109.640 108.800 0.082 0.000 2.225 181 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.254 181 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.254 181 G C 0.946 175.878 174.900 0.053 0.000 0.988 181 G CA 0.779 45.920 45.100 0.068 0.000 0.625 181 G HN 0.502 nan 8.290 nan 0.000 0.527 182 K N -0.684 119.747 120.400 0.051 0.000 2.758 182 K HA 0.386 4.706 4.320 -0.000 0.000 0.247 182 K C 2.111 178.737 176.600 0.043 0.000 1.155 182 K CA -0.052 56.258 56.287 0.039 0.000 1.011 182 K CB 0.109 32.627 32.500 0.029 0.000 1.633 182 K HN 0.054 nan 8.250 nan 0.000 0.438 183 R N 0.750 121.273 120.500 0.040 0.000 2.096 183 R HA 0.023 4.363 4.340 -0.000 0.000 0.235 183 R C 0.091 176.428 176.300 0.061 0.000 1.127 183 R CA 1.064 57.187 56.100 0.038 0.000 0.968 183 R CB -0.015 30.298 30.300 0.022 0.000 0.861 183 R HN 0.204 nan 8.270 nan 0.000 0.440 184 I N 0.726 121.347 120.570 0.086 0.000 2.418 184 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 184 I C -0.908 175.315 176.117 0.178 0.000 1.008 184 I CA -0.465 60.920 61.300 0.142 0.000 1.104 184 I CB 2.103 40.193 38.000 0.150 0.000 1.264 184 I HN -0.093 nan 8.210 nan 0.000 0.438 185 I N 5.126 125.814 120.570 0.197 0.000 2.608 185 I HA 0.332 4.501 4.170 -0.000 0.000 0.295 185 I C -0.845 175.401 176.117 0.214 0.000 1.049 185 I CA -0.371 61.034 61.300 0.175 0.000 1.063 185 I CB 1.965 40.013 38.000 0.080 0.000 1.248 185 I HN 0.621 nan 8.210 nan 0.000 0.424 186 W N 5.848 127.107 121.300 -0.068 0.000 2.375 186 W HA 0.434 5.094 4.660 -0.000 0.000 0.336 186 W C -1.131 175.266 176.519 -0.204 0.000 1.160 186 W CA -0.268 56.913 57.345 -0.273 0.000 1.266 186 W CB 1.451 30.775 29.460 -0.226 0.000 1.195 186 W HN 0.437 nan 8.180 nan 0.000 0.599 187 D N 2.460 122.011 120.400 -1.416 0.000 2.312 187 D HA 0.012 4.652 4.640 -0.000 0.000 0.229 187 D C 0.709 176.152 176.300 -1.428 0.000 1.337 187 D CA -0.176 53.164 54.000 -1.100 0.000 0.964 187 D CB 0.911 41.383 40.800 -0.546 0.000 1.456 187 D HN 0.361 nan 8.370 nan 0.000 0.547 188 S N 2.611 117.494 115.700 -1.361 0.000 2.444 188 S HA -0.247 4.223 4.470 -0.000 0.000 0.244 188 S C 1.526 175.851 174.600 -0.458 0.000 1.025 188 S CA 0.999 58.727 58.200 -0.787 0.000 0.995 188 S CB -0.027 63.005 63.200 -0.280 0.000 0.781 188 S HN 0.530 nan 8.310 nan 0.000 0.496 189 R N 0.018 120.268 120.500 -0.418 0.000 2.308 189 R HA 0.337 4.677 4.340 -0.000 0.000 0.202 189 R C 2.040 178.216 176.300 -0.207 0.000 0.898 189 R CA 0.218 56.172 56.100 -0.242 0.000 1.046 189 R CB 0.203 30.393 30.300 -0.182 0.000 1.026 189 R HN 0.317 nan 8.270 nan 0.000 0.512 190 K N -0.901 119.329 120.400 -0.283 0.000 2.324 190 K HA 0.319 4.639 4.320 -0.000 0.000 0.222 190 K C 0.720 177.218 176.600 -0.169 0.000 1.107 190 K CA 0.750 56.924 56.287 -0.189 0.000 0.873 190 K CB 1.090 33.483 32.500 -0.178 0.000 1.270 190 K HN 0.189 nan 8.250 nan 0.000 0.456 191 G N 0.231 108.856 108.800 -0.292 0.000 2.366 191 G HA2 0.041 4.001 3.960 -0.000 0.000 0.190 191 G HA3 0.041 4.001 3.960 -0.000 0.000 0.190 191 G C -1.624 173.211 174.900 -0.108 0.000 1.299 191 G CA -0.923 44.115 45.100 -0.103 0.000 1.056 191 G HN 0.049 nan 8.290 nan 0.000 0.468 192 F N 0.792 120.908 119.950 0.276 0.000 2.408 192 F HA 0.737 5.264 4.527 -0.000 0.000 0.344 192 F C 0.361 176.232 175.800 0.119 0.000 1.112 192 F CA -0.362 57.802 58.000 0.274 0.000 1.096 192 F CB 1.675 40.829 39.000 0.258 0.000 1.129 192 F HN 0.195 nan 8.300 nan 0.000 0.486 193 I N 5.222 125.925 120.570 0.222 0.000 2.382 193 I HA 0.342 4.512 4.170 -0.000 0.000 0.285 193 I C -0.801 175.393 176.117 0.128 0.000 1.007 193 I CA -0.198 61.177 61.300 0.125 0.000 1.142 193 I CB 1.109 39.137 38.000 0.048 0.000 1.289 193 I HN 0.330 nan 8.210 nan 0.000 0.453 194 I N 5.672 126.306 120.570 0.106 0.000 2.330 194 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 194 I C 0.340 176.486 176.117 0.047 0.000 1.001 194 I CA -0.160 61.187 61.300 0.079 0.000 1.193 194 I CB 1.511 39.553 38.000 0.069 0.000 1.345 194 I HN 0.577 nan 8.210 nan 0.000 0.461 195 S N 4.847 120.570 115.700 0.038 0.000 2.525 195 S HA 0.429 4.899 4.470 -0.000 0.000 0.278 195 S C 0.178 174.786 174.600 0.015 0.000 1.234 195 S CA -0.598 57.616 58.200 0.023 0.000 1.058 195 S CB 0.480 63.692 63.200 0.020 0.000 0.983 195 S HN 0.794 nan 8.310 nan 0.000 0.495 196 N N 0.470 119.176 118.700 0.010 0.000 2.726 196 N HA -0.154 4.586 4.740 -0.000 0.000 0.253 196 N C -0.137 175.370 175.510 -0.006 0.000 1.059 196 N CA 0.279 53.331 53.050 0.003 0.000 0.701 196 N CB -1.373 37.113 38.487 -0.001 0.000 0.899 196 N HN 1.039 nan 8.380 nan 0.000 0.548 197 A N 1.138 123.959 122.820 0.001 0.000 2.515 197 A HA 0.318 4.638 4.320 -0.000 0.000 0.263 197 A C 1.265 178.836 177.584 -0.021 0.000 1.096 197 A CA 0.579 52.613 52.037 -0.005 0.000 0.769 197 A CB 0.193 19.201 19.000 0.013 0.000 1.040 197 A HN 0.459 nan 8.150 nan 0.000 0.505 198 T N 0.439 114.950 114.554 -0.072 0.000 2.833 198 T HA 0.343 4.692 4.350 -0.000 0.000 0.292 198 T C 1.096 175.743 174.700 -0.087 0.000 1.031 198 T CA 0.461 62.484 62.100 -0.129 0.000 0.937 198 T CB 0.037 68.703 68.868 -0.337 0.000 1.256 198 T HN 0.853 nan 8.240 nan 0.000 0.551 199 Y N 0.154 120.467 120.300 0.021 0.000 2.274 199 Y HA 0.174 4.724 4.550 -0.000 0.000 0.290 199 Y C 1.840 177.755 175.900 0.026 0.000 1.145 199 Y CA 0.671 58.785 58.100 0.024 0.000 1.203 199 Y CB -1.014 37.459 38.460 0.021 0.000 0.984 199 Y HN 0.474 nan 8.280 nan 0.000 0.533 200 K N 0.654 120.886 120.400 -0.280 0.000 2.664 200 K HA -0.095 4.224 4.320 -0.000 0.000 0.193 200 K C 0.284 176.875 176.600 -0.015 0.000 1.028 200 K CA 1.181 57.416 56.287 -0.088 0.000 1.005 200 K CB -0.162 32.177 32.500 -0.268 0.000 0.815 200 K HN 0.544 nan 8.250 nan 0.000 0.496 201 E N -0.276 119.932 120.200 0.013 0.000 2.639 201 E HA 0.162 4.512 4.350 -0.000 0.000 0.225 201 E C -0.355 176.280 176.600 0.059 0.000 0.921 201 E CA -0.140 56.275 56.400 0.026 0.000 1.184 201 E CB 0.701 30.403 29.700 0.004 0.000 1.160 201 E HN 0.131 nan 8.360 nan 0.000 0.547 202 I N 1.355 121.975 120.570 0.085 0.000 2.471 202 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 202 I C 0.847 177.021 176.117 0.095 0.000 1.079 202 I CA 0.164 61.518 61.300 0.091 0.000 1.398 202 I CB 0.615 38.681 38.000 0.109 0.000 1.403 202 I HN 0.131 nan 8.210 nan 0.000 0.530 203 G N 5.408 114.257 108.800 0.081 0.000 2.350 203 G HA2 0.204 4.163 3.960 -0.000 0.000 0.276 203 G HA3 0.204 4.163 3.960 -0.000 0.000 0.276 203 G C -1.934 173.003 174.900 0.062 0.000 1.313 203 G CA -1.009 44.138 45.100 0.079 0.000 0.903 203 G HN 0.451 nan 8.290 nan 0.000 0.490 204 L N 0.909 122.168 121.223 0.060 0.000 2.255 204 L HA 0.816 5.156 4.340 -0.000 0.000 0.289 204 L C -0.573 176.344 176.870 0.079 0.000 1.046 204 L CA -0.612 54.245 54.840 0.029 0.000 0.816 204 L CB 0.274 42.291 42.059 -0.069 0.000 1.197 204 L HN 0.458 nan 8.230 nan 0.000 0.427 205 L N 4.678 125.953 121.223 0.086 0.000 2.325 205 L HA 0.706 5.046 4.340 -0.000 0.000 0.278 205 L C 0.121 177.040 176.870 0.081 0.000 1.023 205 L CA -0.235 54.658 54.840 0.088 0.000 0.811 205 L CB 2.026 44.144 42.059 0.099 0.000 1.249 205 L HN 0.537 nan 8.230 nan 0.000 0.431 206 T N 0.679 115.255 114.554 0.038 0.000 2.886 206 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 206 T C -0.999 173.705 174.700 0.005 0.000 1.012 206 T CA -0.377 61.725 62.100 0.002 0.000 0.982 206 T CB 1.320 70.186 68.868 -0.003 0.000 1.018 206 T HN 0.484 nan 8.240 nan 0.000 0.451 207 c N 2.961 121.571 118.600 0.016 0.000 2.329 207 c HA 0.649 5.219 4.570 -0.000 0.000 0.329 207 c C 0.323 174.518 174.090 0.174 0.000 1.275 207 c CA -0.725 55.681 56.329 0.127 0.000 1.726 207 c CB 0.156 42.840 42.510 0.290 0.000 2.291 207 c HN 0.861 nan 8.230 nan 0.000 0.514 208 E N 1.062 121.434 120.200 0.288 0.000 2.266 208 E HA 0.735 5.084 4.350 -0.000 0.000 0.268 208 E C -0.914 175.896 176.600 0.351 0.000 0.879 208 E CA -0.371 56.227 56.400 0.330 0.000 0.762 208 E CB 2.117 31.912 29.700 0.159 0.000 1.199 208 E HN 0.815 nan 8.360 nan 0.000 0.422 209 A N 1.652 124.692 122.820 0.365 0.000 2.517 209 A HA 0.578 4.898 4.320 -0.000 0.000 0.297 209 A C -0.983 176.737 177.584 0.227 0.000 1.050 209 A CA -0.758 51.377 52.037 0.163 0.000 0.694 209 A CB 1.757 20.691 19.000 -0.109 0.000 1.277 209 A HN 0.437 nan 8.150 nan 0.000 0.400 210 T N 1.730 116.370 114.554 0.144 0.000 2.788 210 T HA 0.518 4.868 4.350 -0.000 0.000 0.296 210 T C -0.727 174.064 174.700 0.152 0.000 1.009 210 T CA -0.323 61.868 62.100 0.151 0.000 0.949 210 T CB 0.909 69.822 68.868 0.075 0.000 0.946 210 T HN 0.533 nan 8.240 nan 0.000 0.453 211 V N 5.052 125.121 119.914 0.259 0.000 2.350 211 V HA 0.408 4.528 4.120 -0.000 0.000 0.285 211 V C 0.130 176.343 176.094 0.198 0.000 1.014 211 V CA -0.811 61.605 62.300 0.193 0.000 0.831 211 V CB 0.961 32.877 31.823 0.156 0.000 1.000 211 V HN 0.976 nan 8.190 nan 0.000 0.433 212 N N 4.474 123.244 118.700 0.116 0.000 2.753 212 N HA -0.172 4.568 4.740 -0.000 0.000 0.252 212 N C 1.162 176.733 175.510 0.102 0.000 1.071 212 N CA 1.324 54.432 53.050 0.098 0.000 0.690 212 N CB -0.949 37.600 38.487 0.104 0.000 0.906 212 N HN 1.418 nan 8.380 nan 0.000 0.552 213 G N -0.622 108.221 108.800 0.071 0.000 2.205 213 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.269 213 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.269 213 G C -0.043 174.865 174.900 0.014 0.000 0.977 213 G CA 1.170 46.290 45.100 0.033 0.000 0.652 213 G HN 0.826 nan 8.290 nan 0.000 0.539 214 H N -0.536 118.501 119.070 -0.055 0.000 2.458 214 H HA 0.634 5.190 4.556 -0.000 0.000 0.330 214 H C -0.260 174.885 175.328 -0.304 0.000 1.111 214 H CA -0.792 55.136 56.048 -0.201 0.000 1.245 214 H CB 1.428 31.039 29.762 -0.251 0.000 1.456 214 H HN 0.223 nan 8.280 nan 0.000 0.488 215 L N 6.229 127.393 121.223 -0.098 0.000 2.282 215 L HA 0.325 4.665 4.340 -0.000 0.000 0.288 215 L C -1.491 175.328 176.870 -0.084 0.000 1.033 215 L CA -0.288 54.530 54.840 -0.038 0.000 0.807 215 L CB 0.311 42.353 42.059 -0.027 0.000 1.209 215 L HN 0.494 nan 8.230 nan 0.000 0.423 216 Y N 3.526 123.985 120.300 0.265 0.000 2.562 216 Y HA 0.726 5.276 4.550 -0.000 0.000 0.343 216 Y C -0.542 175.547 175.900 0.315 0.000 1.025 216 Y CA -0.876 57.397 58.100 0.287 0.000 1.082 216 Y CB 1.851 40.514 38.460 0.338 0.000 1.264 216 Y HN 0.466 nan 8.280 nan 0.000 0.478 217 K N -0.552 120.035 120.400 0.311 0.000 2.557 217 K HA 0.666 4.986 4.320 -0.000 0.000 0.261 217 K C -1.759 174.720 176.600 -0.200 0.000 0.932 217 K CA -1.061 55.252 56.287 0.043 0.000 0.829 217 K CB 1.913 34.443 32.500 0.049 0.000 1.358 217 K HN 0.557 nan 8.250 nan 0.000 0.430 218 T N -0.407 113.866 114.554 -0.470 0.000 2.824 218 T HA 0.468 4.818 4.350 -0.000 0.000 0.282 218 T C -0.595 173.799 174.700 -0.510 0.000 0.993 218 T CA -1.053 60.737 62.100 -0.516 0.000 0.967 218 T CB 0.890 69.328 68.868 -0.717 0.000 0.960 218 T HN 0.534 nan 8.240 nan 0.000 0.441 219 N N 1.828 120.240 118.700 -0.480 0.000 2.405 219 N HA 0.460 5.200 4.740 -0.000 0.000 0.299 219 N C -1.393 173.739 175.510 -0.631 0.000 1.075 219 N CA -0.538 52.267 53.050 -0.408 0.000 0.884 219 N CB 1.954 40.323 38.487 -0.197 0.000 1.194 219 N HN 0.638 nan 8.380 nan 0.000 0.491 220 Y N 0.031 120.348 120.300 0.027 0.000 2.545 220 Y HA 0.482 5.032 4.550 -0.000 0.000 0.348 220 Y C -0.260 175.630 175.900 -0.016 0.000 1.002 220 Y CA -0.919 57.191 58.100 0.018 0.000 1.039 220 Y CB 2.506 41.000 38.460 0.058 0.000 1.271 220 Y HN 0.203 nan 8.280 nan 0.000 0.467 221 L N 3.175 124.462 121.223 0.108 0.000 2.345 221 L HA 0.413 4.752 4.340 -0.000 0.000 0.274 221 L C -0.532 176.358 176.870 0.033 0.000 0.999 221 L CA -0.655 54.203 54.840 0.030 0.000 0.849 221 L CB 1.218 43.254 42.059 -0.038 0.000 1.220 221 L HN 0.828 nan 8.230 nan 0.000 0.422 222 T N -0.743 113.843 114.554 0.052 0.000 2.794 222 T HA 0.206 4.556 4.350 -0.000 0.000 0.296 222 T C -0.315 174.431 174.700 0.077 0.000 0.949 222 T CA -0.362 61.767 62.100 0.048 0.000 1.101 222 T CB 0.869 69.772 68.868 0.057 0.000 0.905 222 T HN 0.489 nan 8.240 nan 0.000 0.516 223 H N 2.861 121.875 119.070 -0.093 0.000 2.685 223 H HA 0.395 4.951 4.556 -0.000 0.000 0.307 223 H C -0.007 175.310 175.328 -0.017 0.000 1.017 223 H CA -1.246 54.752 56.048 -0.083 0.000 1.237 223 H CB 0.725 30.379 29.762 -0.180 0.000 1.409 223 H HN 0.826 nan 8.280 nan 0.000 0.488 224 R N 4.398 124.881 120.500 -0.028 0.000 2.248 224 R HA 0.211 4.550 4.340 -0.000 0.000 0.328 224 R C -0.074 176.045 176.300 -0.301 0.000 1.067 224 R CA -0.591 55.439 56.100 -0.116 0.000 0.924 224 R CB 0.530 30.831 30.300 0.002 0.000 1.013 224 R HN 0.563 nan 8.270 nan 0.000 0.454 225 Q N 0.000 119.600 119.800 -0.334 0.000 2.315 225 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 225 Q CA 0.000 55.637 55.803 -0.277 0.000 1.022 225 Q CB 0.000 28.660 28.738 -0.130 0.000 1.108 225 Q HN 0.000 nan 8.270 nan 0.000 0.481