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 1yn3_1_B DATA FIRST_RESID 157 DATA SEQUENCE GSTVPYTITV NGTSQNILSN LTFNKNQNIS YKDLEGKVKS VLESNRGITD DATA SEQUENCE VDLRLSKQAK YTVNFKNGTK KVIDLKSGIY TANLINSSDI KSININID 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 157 G HA2 0.000 nan 3.960 nan 0.000 0.244 157 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 157 G C 0.000 174.937 174.900 0.061 0.000 0.946 157 G CA 0.000 45.132 45.100 0.053 0.000 0.502 158 S N 0.272 116.029 115.700 0.094 0.000 2.570 158 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 158 S C -0.372 174.309 174.600 0.136 0.000 1.099 158 S CA -0.802 57.453 58.200 0.091 0.000 0.913 158 S CB 2.321 65.563 63.200 0.069 0.000 1.085 158 S HN 0.704 nan 8.310 nan 0.000 0.480 159 T N 1.782 116.399 114.554 0.105 0.000 2.771 159 T HA 0.582 4.932 4.350 -0.000 0.000 0.281 159 T C -0.640 174.138 174.700 0.129 0.000 0.982 159 T CA -0.568 61.607 62.100 0.124 0.000 0.978 159 T CB 1.164 70.078 68.868 0.076 0.000 0.930 159 T HN 0.594 nan 8.240 nan 0.000 0.447 160 V N 6.740 126.776 119.914 0.205 0.000 2.357 160 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 160 V C -2.062 174.150 176.094 0.196 0.000 1.018 160 V CA -2.190 60.211 62.300 0.168 0.000 0.841 160 V CB 1.511 33.447 31.823 0.189 0.000 0.991 160 V HN 0.725 nan 8.190 nan 0.000 0.437 161 P HA 0.298 nan 4.420 nan 0.000 0.275 161 P C -1.543 175.845 177.300 0.146 0.000 1.227 161 P CA 0.043 63.187 63.100 0.073 0.000 0.781 161 P CB 0.819 32.526 31.700 0.011 0.000 0.906 162 Y N -1.134 119.176 120.300 0.017 0.000 2.597 162 Y HA 0.759 5.309 4.550 0.000 0.000 0.340 162 Y C -0.907 174.999 175.900 0.010 0.000 1.097 162 Y CA -1.068 57.040 58.100 0.013 0.000 1.037 162 Y CB 1.044 39.512 38.460 0.012 0.000 1.305 162 Y HN 0.491 nan 8.280 nan 0.000 0.463 163 T N 0.432 115.088 114.554 0.170 0.000 2.907 163 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 163 T C -1.071 173.750 174.700 0.202 0.000 1.043 163 T CA -0.729 61.420 62.100 0.081 0.000 1.003 163 T CB 1.836 70.729 68.868 0.042 0.000 1.084 163 T HN 0.749 nan 8.240 nan 0.000 0.483 164 I N 1.818 122.474 120.570 0.143 0.000 2.447 164 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 164 I C -0.469 175.695 176.117 0.078 0.000 1.023 164 I CA -0.711 60.670 61.300 0.136 0.000 1.083 164 I CB 2.304 40.395 38.000 0.151 0.000 1.245 164 I HN 0.702 nan 8.210 nan 0.000 0.434 165 T N 5.592 120.187 114.554 0.068 0.000 2.792 165 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 165 T C -0.380 174.346 174.700 0.043 0.000 0.990 165 T CA -0.511 61.617 62.100 0.047 0.000 0.960 165 T CB 2.052 70.945 68.868 0.042 0.000 0.939 165 T HN 0.174 nan 8.240 nan 0.000 0.439 166 V N 3.824 123.758 119.914 0.034 0.000 2.444 166 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 166 V C 0.414 176.522 176.094 0.023 0.000 1.022 166 V CA -1.232 61.086 62.300 0.030 0.000 0.850 166 V CB 1.525 33.365 31.823 0.028 0.000 0.992 166 V HN 0.938 nan 8.190 nan 0.000 0.426 167 N N 3.355 122.067 118.700 0.021 0.000 2.374 167 N HA 0.231 4.971 4.740 -0.000 0.000 0.269 167 N C 1.213 176.731 175.510 0.014 0.000 1.310 167 N CA 1.254 54.313 53.050 0.016 0.000 0.877 167 N CB 0.323 38.819 38.487 0.015 0.000 1.096 167 N HN 1.120 nan 8.380 nan 0.000 0.484 168 G N 2.082 110.889 108.800 0.012 0.000 2.307 168 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.210 168 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.210 168 G C 0.044 174.950 174.900 0.010 0.000 1.005 168 G CA -0.081 45.025 45.100 0.010 0.000 0.634 168 G HN 0.583 nan 8.290 nan 0.000 0.496 169 T N 2.486 117.048 114.554 0.012 0.000 2.728 169 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 169 T C 1.435 176.141 174.700 0.011 0.000 0.940 169 T CA 0.491 62.598 62.100 0.012 0.000 1.013 169 T CB 1.583 70.460 68.868 0.015 0.000 0.912 169 T HN 0.218 nan 8.240 nan 0.000 0.484 170 S N 2.901 118.606 115.700 0.008 0.000 2.343 170 S HA -0.099 4.370 4.470 -0.000 0.000 0.219 170 S C 1.173 175.776 174.600 0.006 0.000 1.033 170 S CA 0.900 59.103 58.200 0.006 0.000 1.014 170 S CB -0.148 63.054 63.200 0.004 0.000 0.915 170 S HN 0.688 nan 8.310 nan 0.000 0.435 171 Q N 2.842 122.645 119.800 0.004 0.000 2.293 171 Q HA 0.184 4.524 4.340 -0.000 0.000 0.263 171 Q C -0.797 175.206 176.000 0.004 0.000 1.002 171 Q CA 0.017 55.821 55.803 0.002 0.000 0.910 171 Q CB 0.210 28.948 28.738 -0.000 0.000 1.185 171 Q HN 0.232 nan 8.270 nan 0.000 0.401 172 N N 3.727 122.428 118.700 0.002 0.000 2.495 172 N HA 0.297 5.037 4.740 -0.000 0.000 0.280 172 N C -0.369 175.137 175.510 -0.006 0.000 1.168 172 N CA -0.421 52.633 53.050 0.006 0.000 0.978 172 N CB 0.692 39.183 38.487 0.007 0.000 1.191 172 N HN 0.538 nan 8.380 nan 0.000 0.497 173 I N 1.479 122.049 120.570 0.001 0.000 2.428 173 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 173 I C 0.012 176.070 176.117 -0.099 0.000 1.019 173 I CA -0.421 60.863 61.300 -0.026 0.000 1.351 173 I CB 0.574 38.593 38.000 0.032 0.000 1.412 173 I HN 0.294 nan 8.210 nan 0.000 0.513 174 L N 6.387 127.510 121.223 -0.167 0.000 2.446 174 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 174 L C -0.500 176.170 176.870 -0.333 0.000 0.975 174 L CA 0.439 55.136 54.840 -0.238 0.000 0.848 174 L CB 1.363 43.343 42.059 -0.131 0.000 1.225 174 L HN 0.685 nan 8.230 nan 0.000 0.410 175 S N 3.723 119.044 115.700 -0.631 0.000 2.843 175 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 175 S C -1.644 172.651 174.600 -0.507 0.000 1.206 175 S CA -0.712 57.160 58.200 -0.546 0.000 0.875 175 S CB 1.393 64.290 63.200 -0.504 0.000 1.248 175 S HN 0.659 nan 8.310 nan 0.000 0.555 176 N N 1.047 119.662 118.700 -0.143 0.000 2.225 176 N HA 0.531 5.271 4.740 -0.000 0.000 0.298 176 N C -1.597 174.107 175.510 0.324 0.000 1.076 176 N CA -0.360 52.760 53.050 0.117 0.000 0.792 176 N CB 1.737 40.261 38.487 0.063 0.000 1.498 176 N HN 0.507 nan 8.380 nan 0.000 0.474 177 L N 1.086 122.521 121.223 0.354 0.000 2.322 177 L HA 0.465 4.805 4.340 -0.000 0.000 0.279 177 L C 0.285 177.213 176.870 0.098 0.000 1.036 177 L CA -0.432 54.492 54.840 0.141 0.000 0.807 177 L CB 1.698 43.788 42.059 0.051 0.000 1.226 177 L HN 0.344 nan 8.230 nan 0.000 0.433 178 T N 2.397 116.903 114.554 -0.080 0.000 2.795 178 T HA 0.607 4.957 4.350 -0.000 0.000 0.282 178 T C -0.752 173.828 174.700 -0.200 0.000 0.980 178 T CA -0.171 61.912 62.100 -0.028 0.000 1.012 178 T CB 0.681 69.528 68.868 -0.036 0.000 0.936 178 T HN 0.108 nan 8.240 nan 0.000 0.457 179 F N 1.442 121.386 119.950 -0.011 0.000 2.593 179 F HA 0.439 4.966 4.527 -0.000 0.000 0.320 179 F C 0.601 176.394 175.800 -0.011 0.000 1.060 179 F CA -1.298 56.691 58.000 -0.018 0.000 0.940 179 F CB 1.463 40.451 39.000 -0.019 0.000 1.268 179 F HN 0.340 nan 8.300 nan 0.000 0.475 180 N N 1.505 120.317 118.700 0.187 0.000 2.530 180 N HA 0.101 4.841 4.740 -0.000 0.000 0.273 180 N C -0.423 175.150 175.510 0.105 0.000 1.173 180 N CA -0.375 52.737 53.050 0.103 0.000 0.967 180 N CB 1.212 39.737 38.487 0.064 0.000 1.109 180 N HN 0.535 nan 8.380 nan 0.000 0.453 181 K N 1.241 121.681 120.400 0.068 0.000 2.382 181 K HA -0.071 4.249 4.320 -0.000 0.000 0.275 181 K C 0.291 176.910 176.600 0.031 0.000 1.009 181 K CA 0.091 56.406 56.287 0.046 0.000 0.970 181 K CB 0.191 32.711 32.500 0.033 0.000 0.934 181 K HN 0.675 nan 8.250 nan 0.000 0.479 182 N N 2.327 121.037 118.700 0.017 0.000 2.727 182 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 182 N C -1.203 174.314 175.510 0.013 0.000 1.048 182 N CA 0.470 53.526 53.050 0.009 0.000 0.714 182 N CB -0.303 38.188 38.487 0.008 0.000 0.959 182 N HN 0.670 nan 8.380 nan 0.000 0.544 183 Q N 0.647 120.460 119.800 0.021 0.000 2.312 183 Q HA 0.309 4.649 4.340 -0.000 0.000 0.263 183 Q C -1.103 174.907 176.000 0.017 0.000 0.995 183 Q CA -0.843 54.976 55.803 0.026 0.000 0.853 183 Q CB 0.828 29.596 28.738 0.049 0.000 1.300 183 Q HN 0.215 nan 8.270 nan 0.000 0.448 184 N N 4.571 123.277 118.700 0.009 0.000 2.458 184 N HA 0.326 5.066 4.740 -0.000 0.000 0.270 184 N C -0.423 175.090 175.510 0.005 0.000 1.102 184 N CA 0.131 53.181 53.050 0.000 0.000 0.967 184 N CB 0.779 39.265 38.487 -0.002 0.000 1.078 184 N HN 0.590 nan 8.380 nan 0.000 0.471 185 I N -2.023 118.542 120.570 -0.008 0.000 2.934 185 I HA 0.586 4.756 4.170 -0.000 0.000 0.306 185 I C 0.222 176.310 176.117 -0.049 0.000 1.110 185 I CA -1.002 60.294 61.300 -0.008 0.000 1.019 185 I CB 2.165 40.186 38.000 0.035 0.000 1.227 185 I HN 0.329 nan 8.210 nan 0.000 0.434 186 S N 2.193 117.870 115.700 -0.039 0.000 2.713 186 S HA 0.415 4.885 4.470 -0.000 0.000 0.283 186 S C 0.440 175.006 174.600 -0.057 0.000 1.161 186 S CA -0.428 57.755 58.200 -0.027 0.000 0.999 186 S CB 0.980 64.177 63.200 -0.006 0.000 1.039 186 S HN 0.695 nan 8.310 nan 0.000 0.548 187 Y N 0.289 120.641 120.300 0.088 0.000 2.439 187 Y HA 0.052 4.602 4.550 -0.000 0.000 0.292 187 Y C 2.471 178.412 175.900 0.068 0.000 1.130 187 Y CA 1.293 59.494 58.100 0.169 0.000 1.254 187 Y CB -0.140 38.481 38.460 0.268 0.000 1.000 187 Y HN 0.677 nan 8.280 nan 0.000 0.554 188 K N 0.654 121.005 120.400 -0.082 0.000 2.103 188 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 188 K C 1.374 177.903 176.600 -0.119 0.000 1.052 188 K CA 1.750 57.820 56.287 -0.362 0.000 0.945 188 K CB -0.310 31.856 32.500 -0.557 0.000 0.722 188 K HN 0.127 nan 8.250 nan 0.000 0.443 189 D N 0.254 120.613 120.400 -0.068 0.000 2.097 189 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 189 D C 1.779 178.066 176.300 -0.022 0.000 0.989 189 D CA 1.020 54.993 54.000 -0.044 0.000 0.827 189 D CB -0.235 40.551 40.800 -0.024 0.000 0.966 189 D HN 0.136 nan 8.370 nan 0.000 0.456 190 L N 1.519 122.755 121.223 0.021 0.000 2.079 190 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 190 L C 2.143 178.996 176.870 -0.029 0.000 1.081 190 L CA 1.704 56.564 54.840 0.034 0.000 0.752 190 L CB -0.612 41.498 42.059 0.084 0.000 0.896 190 L HN 0.034 nan 8.230 nan 0.000 0.433 191 E N -0.984 119.267 120.200 0.086 0.000 2.085 191 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 191 E C 2.098 178.688 176.600 -0.016 0.000 0.994 191 E CA 1.182 57.643 56.400 0.101 0.000 0.801 191 E CB -0.464 29.380 29.700 0.240 0.000 0.743 191 E HN 0.580 nan 8.360 nan 0.000 0.453 192 G N 0.979 109.757 108.800 -0.036 0.000 2.422 192 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 192 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 192 G C 1.521 176.351 174.900 -0.116 0.000 1.146 192 G CA 0.944 46.005 45.100 -0.064 0.000 0.769 192 G HN 0.214 nan 8.290 nan 0.000 0.547 193 K N -0.119 120.183 120.400 -0.163 0.000 2.062 193 K HA 0.060 4.380 4.320 -0.000 0.000 0.205 193 K C 2.573 179.009 176.600 -0.274 0.000 1.051 193 K CA 0.820 56.963 56.287 -0.241 0.000 0.941 193 K CB -0.240 32.062 32.500 -0.329 0.000 0.719 193 K HN 0.193 nan 8.250 nan 0.000 0.440 194 V N 2.096 121.832 119.914 -0.296 0.000 2.295 194 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 194 V C 2.063 178.029 176.094 -0.213 0.000 1.049 194 V CA 1.717 63.806 62.300 -0.352 0.000 1.024 194 V CB -0.358 31.145 31.823 -0.533 0.000 0.648 194 V HN 0.279 nan 8.190 nan 0.000 0.447 195 K N -0.195 120.128 120.400 -0.128 0.000 2.147 195 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 195 K C 2.504 179.060 176.600 -0.074 0.000 1.049 195 K CA 1.542 57.791 56.287 -0.064 0.000 0.936 195 K CB -0.319 32.170 32.500 -0.020 0.000 0.722 195 K HN 0.410 nan 8.250 nan 0.000 0.446 196 S N 0.863 116.502 115.700 -0.102 0.000 2.356 196 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 196 S C 2.071 176.618 174.600 -0.089 0.000 1.032 196 S CA 1.491 59.637 58.200 -0.090 0.000 1.005 196 S CB -0.221 62.915 63.200 -0.108 0.000 0.867 196 S HN 0.237 nan 8.310 nan 0.000 0.449 197 V N 0.157 119.987 119.914 -0.141 0.000 2.667 197 V HA 0.050 4.170 4.120 -0.000 0.000 0.252 197 V C 2.251 178.319 176.094 -0.043 0.000 1.065 197 V CA 1.388 63.624 62.300 -0.106 0.000 1.083 197 V CB -0.994 30.673 31.823 -0.261 0.000 0.692 197 V HN 0.461 nan 8.190 nan 0.000 0.468 198 L N 0.298 121.485 121.223 -0.061 0.000 2.046 198 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 198 L C 2.874 179.745 176.870 0.001 0.000 1.077 198 L CA 2.447 57.279 54.840 -0.013 0.000 0.747 198 L CB -0.385 41.666 42.059 -0.014 0.000 0.896 198 L HN 0.480 nan 8.230 nan 0.000 0.432 199 E N -0.445 119.749 120.200 -0.011 0.000 2.072 199 E HA -0.194 4.156 4.350 -0.000 0.000 0.190 199 E C 2.246 178.847 176.600 0.001 0.000 0.982 199 E CA 1.282 57.680 56.400 -0.003 0.000 0.803 199 E CB 0.112 29.806 29.700 -0.009 0.000 0.755 199 E HN 0.484 nan 8.360 nan 0.000 0.453 200 S N 0.429 116.128 115.700 -0.002 0.000 2.387 200 S HA -0.081 4.389 4.470 -0.000 0.000 0.226 200 S C 1.632 176.244 174.600 0.020 0.000 1.026 200 S CA 1.050 59.253 58.200 0.005 0.000 0.972 200 S CB -0.249 62.951 63.200 0.001 0.000 0.814 200 S HN 0.232 nan 8.310 nan 0.000 0.477 201 N N 1.106 119.828 118.700 0.036 0.000 2.368 201 N HA 0.151 4.891 4.740 -0.000 0.000 0.176 201 N C 1.275 176.808 175.510 0.038 0.000 1.021 201 N CA 0.617 53.697 53.050 0.050 0.000 0.888 201 N CB -0.113 38.432 38.487 0.096 0.000 0.995 201 N HN 0.281 nan 8.380 nan 0.000 0.437 202 R N -0.468 120.053 120.500 0.034 0.000 2.509 202 R HA 0.249 4.589 4.340 -0.000 0.000 0.297 202 R C 0.474 176.786 176.300 0.020 0.000 0.951 202 R CA 0.087 56.204 56.100 0.028 0.000 1.103 202 R CB 0.108 30.429 30.300 0.035 0.000 1.283 202 R HN 0.227 nan 8.270 nan 0.000 0.534 203 G N 1.900 110.709 108.800 0.016 0.000 2.179 203 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 203 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 203 G C 0.206 175.113 174.900 0.011 0.000 1.010 203 G CA 0.254 45.361 45.100 0.011 0.000 0.736 203 G HN 0.300 nan 8.290 nan 0.000 0.513 204 I N 2.421 122.999 120.570 0.014 0.000 2.322 204 I HA 0.283 4.453 4.170 -0.000 0.000 0.292 204 I C 1.293 177.417 176.117 0.011 0.000 1.060 204 I CA 0.111 61.419 61.300 0.015 0.000 1.309 204 I CB 0.739 38.751 38.000 0.020 0.000 1.415 204 I HN 0.289 nan 8.210 nan 0.000 0.492 205 T N 0.429 114.990 114.554 0.011 0.000 2.918 205 T HA 0.161 4.511 4.350 -0.000 0.000 0.283 205 T C 0.971 175.680 174.700 0.015 0.000 1.001 205 T CA -0.797 61.309 62.100 0.010 0.000 1.041 205 T CB 1.652 70.525 68.868 0.009 0.000 1.028 205 T HN 0.460 nan 8.240 nan 0.000 0.511 206 D N 0.491 120.901 120.400 0.016 0.000 2.203 206 D HA -0.130 4.510 4.640 -0.000 0.000 0.199 206 D C 2.050 178.361 176.300 0.019 0.000 0.997 206 D CA 0.917 54.929 54.000 0.021 0.000 0.863 206 D CB -0.004 40.811 40.800 0.024 0.000 0.928 206 D HN 0.393 nan 8.370 nan 0.000 0.458 207 V N 1.419 121.341 119.914 0.015 0.000 2.515 207 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 207 V C 1.914 178.016 176.094 0.014 0.000 1.058 207 V CA 1.401 63.709 62.300 0.014 0.000 1.064 207 V CB -0.247 31.582 31.823 0.011 0.000 0.675 207 V HN 0.103 nan 8.190 nan 0.000 0.461 208 D N 0.204 120.613 120.400 0.014 0.000 2.144 208 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 208 D C 2.165 178.476 176.300 0.018 0.000 0.984 208 D CA 1.178 55.187 54.000 0.015 0.000 0.834 208 D CB -0.075 40.734 40.800 0.015 0.000 0.955 208 D HN 0.357 nan 8.370 nan 0.000 0.465 209 L N 0.568 121.804 121.223 0.022 0.000 2.046 209 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 209 L C 2.668 179.551 176.870 0.022 0.000 1.077 209 L CA 1.083 55.939 54.840 0.027 0.000 0.747 209 L CB -0.277 41.803 42.059 0.036 0.000 0.896 209 L HN -0.068 nan 8.230 nan 0.000 0.432 210 R N 0.006 120.518 120.500 0.019 0.000 2.115 210 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 210 R C 2.099 178.406 176.300 0.011 0.000 1.111 210 R CA 1.039 57.148 56.100 0.014 0.000 0.976 210 R CB -0.245 30.063 30.300 0.013 0.000 0.870 210 R HN 0.368 nan 8.270 nan 0.000 0.445 211 L N 1.232 122.462 121.223 0.011 0.000 2.554 211 L HA 0.024 4.364 4.340 -0.000 0.000 0.226 211 L C 1.109 177.985 176.870 0.009 0.000 1.137 211 L CA -0.177 54.669 54.840 0.009 0.000 0.863 211 L CB -0.180 41.884 42.059 0.009 0.000 0.985 211 L HN 0.123 nan 8.230 nan 0.000 0.451 212 S N -0.698 115.009 115.700 0.012 0.000 2.608 212 S HA 0.036 4.506 4.470 -0.000 0.000 0.261 212 S C 0.996 175.602 174.600 0.009 0.000 1.314 212 S CA -0.497 57.711 58.200 0.012 0.000 0.992 212 S CB 1.573 64.784 63.200 0.017 0.000 0.935 212 S HN 0.158 nan 8.310 nan 0.000 0.564 213 K N -0.080 120.325 120.400 0.008 0.000 2.076 213 K HA 0.071 4.390 4.320 -0.000 0.000 0.204 213 K C 0.642 177.245 176.600 0.004 0.000 1.051 213 K CA 0.760 57.050 56.287 0.005 0.000 0.949 213 K CB -0.006 32.498 32.500 0.005 0.000 0.726 213 K HN 0.778 nan 8.250 nan 0.000 0.443 214 Q N -0.508 119.296 119.800 0.008 0.000 2.327 214 Q HA 0.465 4.805 4.340 -0.000 0.000 0.265 214 Q C -2.221 173.789 176.000 0.017 0.000 0.993 214 Q CA -0.697 55.111 55.803 0.007 0.000 0.885 214 Q CB 2.259 30.999 28.738 0.003 0.000 1.379 214 Q HN 0.203 nan 8.270 nan 0.000 0.408 215 A N 3.887 126.719 122.820 0.020 0.000 2.353 215 A HA 0.782 5.102 4.320 -0.000 0.000 0.299 215 A C -1.401 176.210 177.584 0.045 0.000 1.089 215 A CA -0.546 51.515 52.037 0.040 0.000 0.736 215 A CB 1.106 20.133 19.000 0.045 0.000 1.195 215 A HN 0.743 nan 8.150 nan 0.000 0.447 216 K N 0.644 121.083 120.400 0.065 0.000 2.533 216 K HA 0.800 5.120 4.320 -0.000 0.000 0.284 216 K C -1.489 175.201 176.600 0.149 0.000 1.025 216 K CA -0.838 55.480 56.287 0.052 0.000 0.900 216 K CB 1.571 34.064 32.500 -0.012 0.000 1.519 216 K HN 1.113 nan 8.250 nan 0.000 0.432 217 Y N -2.110 118.209 120.300 0.032 0.000 2.544 217 Y HA 0.590 5.140 4.550 -0.000 0.000 0.342 217 Y C -1.613 174.310 175.900 0.038 0.000 1.062 217 Y CA -0.837 57.285 58.100 0.037 0.000 1.023 217 Y CB 2.234 40.720 38.460 0.043 0.000 1.308 217 Y HN 0.559 nan 8.280 nan 0.000 0.457 218 T N 3.347 118.013 114.554 0.187 0.000 2.792 218 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 218 T C -1.049 173.734 174.700 0.139 0.000 0.990 218 T CA -0.682 61.465 62.100 0.077 0.000 0.960 218 T CB 1.391 70.284 68.868 0.041 0.000 0.939 218 T HN 0.593 nan 8.240 nan 0.000 0.439 219 V N 5.071 125.023 119.914 0.064 0.000 2.370 219 V HA 0.363 4.483 4.120 -0.000 0.000 0.279 219 V C 0.009 175.880 176.094 -0.372 0.000 1.029 219 V CA -1.009 61.218 62.300 -0.123 0.000 0.870 219 V CB 0.937 32.659 31.823 -0.169 0.000 0.984 219 V HN 0.769 nan 8.190 nan 0.000 0.451 220 N N 4.496 122.995 118.700 -0.333 0.000 2.426 220 N HA 0.509 5.249 4.740 -0.000 0.000 0.275 220 N C -0.788 174.486 175.510 -0.393 0.000 1.019 220 N CA -0.185 52.713 53.050 -0.252 0.000 0.941 220 N CB 1.709 40.144 38.487 -0.087 0.000 1.123 220 N HN 0.418 nan 8.380 nan 0.000 0.486 221 F N 0.886 120.853 119.950 0.027 0.000 2.403 221 F HA 0.317 4.844 4.527 -0.000 0.000 0.326 221 F C 1.958 177.759 175.800 0.003 0.000 1.081 221 F CA -0.753 57.252 58.000 0.008 0.000 1.041 221 F CB 1.398 40.406 39.000 0.013 0.000 1.234 221 F HN 0.259 nan 8.300 nan 0.000 0.503 222 K N 0.524 121.038 120.400 0.190 0.000 2.209 222 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 222 K C 1.170 177.824 176.600 0.090 0.000 1.048 222 K CA 1.402 57.748 56.287 0.099 0.000 0.940 222 K CB -0.288 32.254 32.500 0.069 0.000 0.729 222 K HN 0.555 nan 8.250 nan 0.000 0.451 223 N N -0.222 118.544 118.700 0.111 0.000 2.434 223 N HA -0.004 4.736 4.740 -0.000 0.000 0.196 223 N C 0.920 176.475 175.510 0.074 0.000 1.183 223 N CA 0.924 54.017 53.050 0.070 0.000 0.849 223 N CB 0.558 39.070 38.487 0.041 0.000 0.992 223 N HN 0.250 nan 8.380 nan 0.000 0.460 224 G N -0.782 108.077 108.800 0.098 0.000 2.213 224 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 224 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 224 G C 0.290 175.255 174.900 0.108 0.000 0.991 224 G CA 0.494 45.644 45.100 0.083 0.000 0.629 224 G HN 0.806 nan 8.290 nan 0.000 0.517 225 T N -1.005 113.645 114.554 0.159 0.000 2.816 225 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 225 T C -0.054 174.837 174.700 0.318 0.000 0.993 225 T CA 0.567 62.781 62.100 0.191 0.000 0.994 225 T CB 1.962 70.916 68.868 0.144 0.000 1.025 225 T HN 1.270 nan 8.240 nan 0.000 0.529 226 K N -0.738 119.837 120.400 0.291 0.000 2.555 226 K HA 0.725 5.045 4.320 -0.000 0.000 0.279 226 K C -1.776 174.975 176.600 0.252 0.000 0.986 226 K CA -1.269 55.170 56.287 0.252 0.000 0.880 226 K CB 1.787 34.344 32.500 0.094 0.000 1.474 226 K HN 0.552 nan 8.250 nan 0.000 0.433 227 K N 1.109 121.630 120.400 0.202 0.000 2.535 227 K HA 0.370 4.690 4.320 -0.000 0.000 0.250 227 K C -1.899 174.699 176.600 -0.004 0.000 0.948 227 K CA -0.669 55.700 56.287 0.136 0.000 0.796 227 K CB 2.243 34.912 32.500 0.281 0.000 1.216 227 K HN 0.525 nan 8.250 nan 0.000 0.432 228 V N 5.534 125.403 119.914 -0.074 0.000 2.394 228 V HA 0.525 4.645 4.120 -0.000 0.000 0.282 228 V C -0.201 175.742 176.094 -0.252 0.000 1.031 228 V CA -0.795 61.418 62.300 -0.145 0.000 0.881 228 V CB 1.186 32.956 31.823 -0.089 0.000 0.982 228 V HN 0.623 nan 8.190 nan 0.000 0.451 229 I N 3.378 123.692 120.570 -0.427 0.000 2.474 229 I HA 0.386 4.556 4.170 -0.000 0.000 0.294 229 I C -0.239 175.689 176.117 -0.314 0.000 1.005 229 I CA -0.492 60.522 61.300 -0.476 0.000 1.113 229 I CB 1.873 39.353 38.000 -0.867 0.000 1.289 229 I HN 0.584 nan 8.210 nan 0.000 0.436 230 D N 6.218 126.501 120.400 -0.194 0.000 2.347 230 D HA 0.199 4.839 4.640 -0.000 0.000 0.235 230 D C 0.974 177.241 176.300 -0.055 0.000 1.149 230 D CA -0.195 53.741 54.000 -0.106 0.000 0.850 230 D CB 1.110 41.850 40.800 -0.101 0.000 1.061 230 D HN 0.421 nan 8.370 nan 0.000 0.487 231 L N 3.412 124.647 121.223 0.021 0.000 2.456 231 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 231 L C 2.110 179.011 176.870 0.051 0.000 1.148 231 L CA 0.798 55.694 54.840 0.093 0.000 0.825 231 L CB 0.018 42.162 42.059 0.142 0.000 0.937 231 L HN 0.294 nan 8.230 nan 0.000 0.450 232 K N -1.083 119.321 120.400 0.007 0.000 2.314 232 K HA 0.029 4.349 4.320 -0.000 0.000 0.198 232 K C 1.070 177.649 176.600 -0.035 0.000 1.045 232 K CA -0.013 56.272 56.287 -0.003 0.000 0.988 232 K CB 0.272 32.766 32.500 -0.011 0.000 0.783 232 K HN 0.048 nan 8.250 nan 0.000 0.484 233 S N -0.222 115.428 115.700 -0.084 0.000 2.565 233 S HA 0.237 4.707 4.470 -0.000 0.000 0.276 233 S C 0.866 175.306 174.600 -0.267 0.000 1.326 233 S CA -0.552 57.551 58.200 -0.162 0.000 1.045 233 S CB 1.226 64.301 63.200 -0.208 0.000 0.918 233 S HN 0.353 nan 8.310 nan 0.000 0.505 234 G N 3.512 112.164 108.800 -0.247 0.000 3.393 234 G HA2 0.254 4.214 3.960 -0.000 0.000 0.255 234 G HA3 0.254 4.214 3.960 -0.000 0.000 0.255 234 G C -0.046 174.613 174.900 -0.402 0.000 1.097 234 G CA -0.198 44.757 45.100 -0.241 0.000 0.780 234 G HN 0.597 nan 8.290 nan 0.000 0.540 235 I N 1.671 121.937 120.570 -0.506 0.000 2.307 235 I HA 0.392 4.562 4.170 -0.000 0.000 0.289 235 I C -0.986 174.832 176.117 -0.499 0.000 1.021 235 I CA -1.538 59.560 61.300 -0.336 0.000 1.224 235 I CB 0.300 38.191 38.000 -0.181 0.000 1.376 235 I HN 0.013 nan 8.210 nan 0.000 0.470 236 Y N 3.272 123.577 120.300 0.009 0.000 2.377 236 Y HA 0.371 4.921 4.550 -0.000 0.000 0.339 236 Y C 1.201 177.103 175.900 0.004 0.000 1.011 236 Y CA -1.060 57.048 58.100 0.015 0.000 1.093 236 Y CB 1.386 39.897 38.460 0.085 0.000 1.201 236 Y HN 0.570 nan 8.280 nan 0.000 0.455 237 T N -1.356 113.248 114.554 0.083 0.000 2.930 237 T HA 0.288 4.638 4.350 -0.000 0.000 0.306 237 T C 1.214 176.002 174.700 0.146 0.000 1.045 237 T CA -0.207 61.921 62.100 0.048 0.000 1.134 237 T CB 1.339 70.171 68.868 -0.061 0.000 0.961 237 T HN 0.858 nan 8.240 nan 0.000 0.545 238 A N 2.621 125.505 122.820 0.107 0.000 2.172 238 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 238 A C 1.090 178.753 177.584 0.132 0.000 1.154 238 A CA 0.182 52.285 52.037 0.110 0.000 0.701 238 A CB -1.095 17.946 19.000 0.068 0.000 0.789 238 A HN 0.948 nan 8.150 nan 0.000 0.465 239 N N -0.027 118.771 118.700 0.163 0.000 2.359 239 N HA 0.182 4.922 4.740 -0.000 0.000 0.261 239 N C -1.020 174.630 175.510 0.233 0.000 1.267 239 N CA -0.045 53.123 53.050 0.198 0.000 0.864 239 N CB 0.359 39.001 38.487 0.258 0.000 1.063 239 N HN 0.221 nan 8.380 nan 0.000 0.474 240 L N 4.911 126.200 121.223 0.110 0.000 2.305 240 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 240 L C -0.222 176.650 176.870 0.003 0.000 1.013 240 L CA -0.647 54.220 54.840 0.045 0.000 0.819 240 L CB 1.170 43.246 42.059 0.028 0.000 1.227 240 L HN 0.405 nan 8.230 nan 0.000 0.417 241 I N 0.613 121.153 120.570 -0.050 0.000 2.707 241 I HA 0.556 4.726 4.170 -0.000 0.000 0.309 241 I C -0.371 175.724 176.117 -0.037 0.000 1.001 241 I CA -0.806 60.466 61.300 -0.047 0.000 1.129 241 I CB 1.810 39.805 38.000 -0.007 0.000 1.308 241 I HN 0.511 nan 8.210 nan 0.000 0.466 242 N N 2.286 120.972 118.700 -0.024 0.000 2.426 242 N HA 0.102 4.842 4.740 -0.000 0.000 0.275 242 N C 0.981 176.463 175.510 -0.046 0.000 1.019 242 N CA 0.128 53.163 53.050 -0.025 0.000 0.941 242 N CB 1.851 40.325 38.487 -0.021 0.000 1.123 242 N HN 0.886 nan 8.380 nan 0.000 0.486 243 S N 2.180 117.830 115.700 -0.084 0.000 2.402 243 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 243 S C 1.545 176.033 174.600 -0.187 0.000 1.030 243 S CA 1.182 59.251 58.200 -0.218 0.000 1.003 243 S CB -0.168 62.962 63.200 -0.116 0.000 0.813 243 S HN 0.507 nan 8.310 nan 0.000 0.477 244 S N 1.554 117.209 115.700 -0.075 0.000 2.555 244 S HA 0.050 4.520 4.470 -0.000 0.000 0.230 244 S C 0.758 175.347 174.600 -0.019 0.000 0.978 244 S CA 0.674 58.847 58.200 -0.044 0.000 0.934 244 S CB -0.261 62.930 63.200 -0.015 0.000 0.766 244 S HN 0.548 nan 8.310 nan 0.000 0.533 245 D N 0.896 121.302 120.400 0.010 0.000 2.350 245 D HA 0.201 4.841 4.640 -0.000 0.000 0.213 245 D C 0.265 176.666 176.300 0.167 0.000 1.031 245 D CA 0.107 54.165 54.000 0.098 0.000 0.861 245 D CB 0.150 41.023 40.800 0.122 0.000 0.926 245 D HN 0.371 nan 8.370 nan 0.000 0.520 246 I N 1.401 121.973 120.570 0.003 0.000 2.396 246 I HA 0.040 4.210 4.170 -0.000 0.000 0.289 246 I C 1.677 177.724 176.117 -0.117 0.000 1.056 246 I CA -0.014 61.200 61.300 -0.143 0.000 1.365 246 I CB 1.519 39.309 38.000 -0.351 0.000 1.407 246 I HN -0.241 nan 8.210 nan 0.000 0.509 247 K N 4.441 124.775 120.400 -0.109 0.000 2.141 247 K HA 0.067 4.387 4.320 -0.000 0.000 0.202 247 K C 0.424 176.994 176.600 -0.050 0.000 1.045 247 K CA 0.746 57.001 56.287 -0.054 0.000 0.971 247 K CB 0.422 32.908 32.500 -0.024 0.000 0.795 247 K HN 0.801 nan 8.250 nan 0.000 0.459 248 S N -0.950 114.706 115.700 -0.072 0.000 2.615 248 S HA 0.476 4.946 4.470 -0.000 0.000 0.268 248 S C -1.062 173.529 174.600 -0.016 0.000 1.146 248 S CA -1.125 57.066 58.200 -0.015 0.000 0.818 248 S CB 1.185 64.389 63.200 0.006 0.000 1.111 248 S HN 0.083 nan 8.310 nan 0.000 0.465 249 I N 1.541 122.151 120.570 0.066 0.000 2.569 249 I HA 0.440 4.610 4.170 -0.000 0.000 0.290 249 I C -1.274 174.928 176.117 0.141 0.000 1.088 249 I CA -0.773 60.584 61.300 0.094 0.000 1.047 249 I CB 2.277 40.325 38.000 0.080 0.000 1.237 249 I HN 0.589 nan 8.210 nan 0.000 0.421 250 N N 7.376 126.157 118.700 0.136 0.000 2.407 250 N HA 0.568 5.308 4.740 -0.000 0.000 0.277 250 N C -0.968 174.640 175.510 0.163 0.000 0.995 250 N CA -0.372 52.757 53.050 0.132 0.000 0.903 250 N CB 2.500 41.040 38.487 0.089 0.000 1.218 250 N HN 0.429 nan 8.380 nan 0.000 0.487 251 I N 1.990 122.654 120.570 0.156 0.000 2.377 251 I HA 0.320 4.490 4.170 -0.000 0.000 0.293 251 I C -0.379 175.808 176.117 0.116 0.000 0.987 251 I CA -0.679 60.712 61.300 0.153 0.000 1.185 251 I CB 1.137 39.201 38.000 0.107 0.000 1.341 251 I HN 0.205 nan 8.210 nan 0.000 0.455 252 N N 7.509 126.273 118.700 0.106 0.000 2.310 252 N HA 0.601 5.341 4.740 -0.000 0.000 0.292 252 N C -1.132 174.415 175.510 0.062 0.000 1.049 252 N CA -0.396 52.697 53.050 0.073 0.000 0.849 252 N CB 2.843 41.365 38.487 0.058 0.000 1.532 252 N HN 0.428 nan 8.380 nan 0.000 0.479 253 I N 1.283 121.883 120.570 0.050 0.000 2.478 253 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 253 I C -0.691 175.444 176.117 0.030 0.000 1.042 253 I CA -0.661 60.663 61.300 0.040 0.000 1.067 253 I CB 1.853 39.877 38.000 0.040 0.000 1.233 253 I HN 0.250 nan 8.210 nan 0.000 0.431 254 D N 0.000 120.414 120.400 0.024 0.000 6.856 254 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 254 D CA 0.000 54.011 54.000 0.018 0.000 0.868 254 D CB 0.000 40.809 40.800 0.014 0.000 0.688 254 D HN 0.000 nan 8.370 nan 0.000 0.683