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 2rcz_1_A DATA FIRST_RESID 184 DATA SEQUENCE GSKVTLVKSR KNEEYGLRLA SHIFVKEISQ DSLAARDGNI QEGDVVLKIN DATA SEQUENCE GTVTENMSLT DAKTLIERSK GKLKMVVQR 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 184 G HA2 0.000 nan 3.960 nan 0.000 0.244 184 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 184 G C 0.000 174.892 174.900 -0.013 0.000 0.946 184 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 185 S N 0.404 116.095 115.700 -0.015 0.000 2.466 185 S HA 0.295 4.765 4.470 -0.000 0.000 0.286 185 S C 0.389 174.978 174.600 -0.018 0.000 1.221 185 S CA 0.057 58.248 58.200 -0.015 0.000 1.091 185 S CB -0.142 63.048 63.200 -0.016 0.000 0.956 185 S HN 0.397 nan 8.310 nan 0.000 0.501 186 K N 3.545 123.935 120.400 -0.016 0.000 2.240 186 K HA 0.525 4.845 4.320 -0.000 0.000 0.271 186 K C -1.110 175.479 176.600 -0.020 0.000 1.018 186 K CA -0.645 55.631 56.287 -0.019 0.000 0.874 186 K CB 1.609 34.100 32.500 -0.015 0.000 1.098 186 K HN 0.307 nan 8.250 nan 0.000 0.458 187 V N 2.427 122.325 119.914 -0.027 0.000 2.531 187 V HA 0.340 4.460 4.120 -0.000 0.000 0.301 187 V C -0.500 175.574 176.094 -0.034 0.000 1.034 187 V CA -0.817 61.467 62.300 -0.027 0.000 0.865 187 V CB 1.992 33.796 31.823 -0.031 0.000 0.995 187 V HN 0.751 nan 8.190 nan 0.000 0.424 188 T N 6.284 120.826 114.554 -0.021 0.000 2.815 188 T HA 0.631 4.981 4.350 -0.000 0.000 0.289 188 T C -0.473 174.227 174.700 0.001 0.000 1.000 188 T CA -0.316 61.773 62.100 -0.019 0.000 0.958 188 T CB 0.817 69.681 68.868 -0.006 0.000 0.944 188 T HN 0.374 nan 8.240 nan 0.000 0.442 189 L N 3.306 124.528 121.223 -0.002 0.000 2.295 189 L HA 0.728 5.068 4.340 -0.000 0.000 0.285 189 L C -0.533 176.436 176.870 0.165 0.000 1.035 189 L CA -1.127 53.761 54.840 0.080 0.000 0.806 189 L CB 1.542 43.660 42.059 0.097 0.000 1.214 189 L HN 0.314 nan 8.230 nan 0.000 0.426 190 V N 3.218 123.221 119.914 0.148 0.000 2.407 190 V HA 0.296 4.416 4.120 -0.000 0.000 0.291 190 V C -0.091 176.055 176.094 0.088 0.000 1.018 190 V CA -0.925 61.450 62.300 0.125 0.000 0.842 190 V CB 1.698 33.560 31.823 0.065 0.000 0.996 190 V HN 0.651 nan 8.190 nan 0.000 0.426 191 K N 2.577 123.013 120.400 0.060 0.000 2.297 191 K HA 0.429 4.749 4.320 -0.000 0.000 0.286 191 K C 0.452 177.043 176.600 -0.016 0.000 1.053 191 K CA -0.202 56.063 56.287 -0.037 0.000 0.940 191 K CB 1.224 33.638 32.500 -0.144 0.000 1.019 191 K HN 0.667 nan 8.250 nan 0.000 0.475 192 S N 1.245 116.933 115.700 -0.019 0.000 2.549 192 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 192 S C 0.640 175.229 174.600 -0.018 0.000 1.039 192 S CA -0.235 57.958 58.200 -0.011 0.000 0.942 192 S CB 0.629 63.828 63.200 -0.003 0.000 0.881 192 S HN 0.712 nan 8.310 nan 0.000 0.503 193 R N 1.325 121.807 120.500 -0.029 0.000 2.867 193 R HA 0.830 5.170 4.340 -0.000 0.000 0.268 193 R C -0.492 175.784 176.300 -0.040 0.000 1.014 193 R CA -0.347 55.736 56.100 -0.029 0.000 0.946 193 R CB -0.466 29.820 30.300 -0.023 0.000 1.208 193 R HN 0.301 nan 8.270 nan 0.000 0.477 194 K N 0.459 120.839 120.400 -0.034 0.000 2.380 194 K HA 0.285 4.604 4.320 -0.000 0.000 0.267 194 K C 0.665 177.239 176.600 -0.043 0.000 0.990 194 K CA 0.658 56.922 56.287 -0.039 0.000 0.946 194 K CB -0.546 31.937 32.500 -0.028 0.000 0.937 194 K HN 1.142 nan 8.250 nan 0.000 0.491 195 N N -0.853 117.817 118.700 -0.050 0.000 2.714 195 N HA -0.197 4.543 4.740 -0.000 0.000 0.250 195 N C -0.432 175.042 175.510 -0.059 0.000 1.117 195 N CA 1.049 54.069 53.050 -0.049 0.000 0.719 195 N CB -0.753 37.714 38.487 -0.033 0.000 1.081 195 N HN 0.853 nan 8.380 nan 0.000 0.557 196 E N 0.772 120.922 120.200 -0.083 0.000 2.266 196 E HA 0.549 4.899 4.350 -0.000 0.000 0.277 196 E C 0.013 176.522 176.600 -0.152 0.000 1.018 196 E CA 0.081 56.422 56.400 -0.099 0.000 0.840 196 E CB 0.811 30.448 29.700 -0.104 0.000 1.082 196 E HN 0.299 nan 8.360 nan 0.000 0.395 197 E N 2.701 122.826 120.200 -0.125 0.000 2.238 197 E HA 0.231 4.581 4.350 -0.000 0.000 0.267 197 E C -0.567 175.974 176.600 -0.098 0.000 0.887 197 E CA -0.533 55.785 56.400 -0.135 0.000 0.769 197 E CB 0.568 30.239 29.700 -0.048 0.000 1.187 197 E HN 0.632 nan 8.360 nan 0.000 0.416 198 Y N 1.067 121.364 120.300 -0.004 0.000 2.181 198 Y HA 0.151 4.701 4.550 0.000 0.000 0.288 198 Y C 2.378 178.275 175.900 -0.005 0.000 1.146 198 Y CA 1.991 60.088 58.100 -0.004 0.000 1.164 198 Y CB -0.016 38.441 38.460 -0.005 0.000 0.982 198 Y HN 1.107 nan 8.280 nan 0.000 0.515 199 G N -0.341 108.553 108.800 0.156 0.000 2.141 199 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 199 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 199 G C -0.092 174.849 174.900 0.069 0.000 0.982 199 G CA 0.095 45.244 45.100 0.082 0.000 0.662 199 G HN 0.250 nan 8.290 nan 0.000 0.527 200 L N 0.994 122.267 121.223 0.084 0.000 2.292 200 L HA 0.599 4.939 4.340 -0.000 0.000 0.284 200 L C 0.505 177.394 176.870 0.032 0.000 1.065 200 L CA -0.851 54.013 54.840 0.040 0.000 0.806 200 L CB 0.984 43.051 42.059 0.014 0.000 1.175 200 L HN -0.018 nan 8.230 nan 0.000 0.431 201 R N 4.984 125.494 120.500 0.016 0.000 2.288 201 R HA 0.531 4.871 4.340 -0.000 0.000 0.326 201 R C -0.719 175.580 176.300 -0.002 0.000 0.959 201 R CA -0.596 55.511 56.100 0.011 0.000 0.834 201 R CB 1.400 31.707 30.300 0.011 0.000 1.157 201 R HN 0.560 nan 8.270 nan 0.000 0.470 202 L N 1.434 122.653 121.223 -0.006 0.000 2.421 202 L HA 0.766 5.106 4.340 -0.000 0.000 0.263 202 L C 0.514 177.371 176.870 -0.022 0.000 1.122 202 L CA -0.658 54.169 54.840 -0.022 0.000 0.804 202 L CB 1.286 43.329 42.059 -0.026 0.000 1.150 202 L HN 0.596 nan 8.230 nan 0.000 0.457 203 A N 0.837 123.633 122.820 -0.039 0.000 2.602 203 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 203 A C -0.981 176.560 177.584 -0.071 0.000 1.114 203 A CA -0.398 51.618 52.037 -0.036 0.000 0.683 203 A CB 1.968 20.954 19.000 -0.023 0.000 1.281 203 A HN 0.654 nan 8.150 nan 0.000 0.416 204 S N -0.075 115.594 115.700 -0.051 0.000 2.570 204 S HA 0.854 5.323 4.470 -0.000 0.000 0.286 204 S C -0.710 173.886 174.600 -0.007 0.000 1.099 204 S CA -0.492 57.659 58.200 -0.081 0.000 0.913 204 S CB 1.212 64.398 63.200 -0.023 0.000 1.085 204 S HN 1.338 nan 8.310 nan 0.000 0.480 205 H N 0.276 119.387 119.070 0.069 0.000 2.747 205 H HA 0.634 5.189 4.556 -0.000 0.000 0.371 205 H C -1.115 174.306 175.328 0.156 0.000 1.161 205 H CA -1.372 54.730 56.048 0.089 0.000 1.167 205 H CB 0.965 30.770 29.762 0.072 0.000 1.732 205 H HN 0.437 nan 8.280 nan 0.000 0.544 206 I N 3.017 123.774 120.570 0.311 0.000 2.396 206 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 206 I C -0.130 176.131 176.117 0.241 0.000 0.999 206 I CA -0.298 61.128 61.300 0.209 0.000 1.310 206 I CB 0.280 38.328 38.000 0.079 0.000 1.404 206 I HN 0.603 nan 8.210 nan 0.000 0.496 207 F N 4.270 124.246 119.950 0.042 0.000 2.643 207 F HA 0.675 5.202 4.527 -0.000 0.000 0.314 207 F C -0.944 174.853 175.800 -0.005 0.000 1.096 207 F CA -1.225 56.764 58.000 -0.018 0.000 0.953 207 F CB 0.967 39.943 39.000 -0.039 0.000 1.345 207 F HN -0.038 nan 8.300 nan 0.000 0.468 208 V N 2.929 122.873 119.914 0.050 0.000 2.387 208 V HA 0.134 4.254 4.120 -0.000 0.000 0.260 208 V C 0.861 176.938 176.094 -0.029 0.000 1.054 208 V CA -0.134 62.138 62.300 -0.047 0.000 0.967 208 V CB 0.602 32.436 31.823 0.019 0.000 1.036 208 V HN 0.881 nan 8.190 nan 0.000 0.481 209 K N 4.198 124.459 120.400 -0.232 0.000 2.098 209 K HA 0.088 4.407 4.320 -0.000 0.000 0.203 209 K C 0.745 177.344 176.600 -0.003 0.000 1.051 209 K CA 1.130 57.345 56.287 -0.119 0.000 0.957 209 K CB 0.315 32.666 32.500 -0.247 0.000 0.738 209 K HN 0.760 nan 8.250 nan 0.000 0.447 210 E N -0.537 119.643 120.200 -0.033 0.000 2.366 210 E HA 0.351 4.701 4.350 -0.000 0.000 0.278 210 E C -1.421 175.171 176.600 -0.013 0.000 0.923 210 E CA -0.614 55.781 56.400 -0.008 0.000 0.761 210 E CB 1.382 31.075 29.700 -0.013 0.000 1.231 210 E HN 0.073 nan 8.360 nan 0.000 0.443 211 I N 2.481 123.050 120.570 -0.002 0.000 2.389 211 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 211 I C -0.194 175.921 176.117 -0.003 0.000 0.999 211 I CA -0.624 60.674 61.300 -0.005 0.000 1.129 211 I CB 2.014 40.014 38.000 0.000 0.000 1.288 211 I HN 0.376 nan 8.210 nan 0.000 0.444 212 S N 5.099 120.795 115.700 -0.007 0.000 2.576 212 S HA 0.165 4.635 4.470 -0.000 0.000 0.276 212 S C -0.137 174.462 174.600 -0.003 0.000 1.339 212 S CA -0.633 57.564 58.200 -0.005 0.000 1.039 212 S CB 0.575 63.771 63.200 -0.007 0.000 0.902 212 S HN 0.484 nan 8.310 nan 0.000 0.516 213 Q N 1.365 121.164 119.800 -0.002 0.000 2.364 213 Q HA 0.123 4.463 4.340 -0.000 0.000 0.267 213 Q C -0.300 175.699 176.000 -0.002 0.000 0.999 213 Q CA -0.213 55.590 55.803 -0.001 0.000 0.886 213 Q CB 0.196 28.934 28.738 -0.000 0.000 1.243 213 Q HN 0.525 nan 8.270 nan 0.000 0.415 214 D N 0.491 120.890 120.400 -0.001 0.000 2.811 214 D HA -0.159 4.481 4.640 -0.000 0.000 0.231 214 D C -0.461 175.838 176.300 -0.002 0.000 1.157 214 D CA 1.509 55.508 54.000 -0.001 0.000 0.716 214 D CB -1.188 39.611 40.800 -0.001 0.000 1.077 214 D HN 0.603 nan 8.370 nan 0.000 0.428 215 S N -1.602 114.096 115.700 -0.003 0.000 2.758 215 S HA 0.592 5.062 4.470 -0.000 0.000 0.292 215 S C 1.601 176.199 174.600 -0.004 0.000 1.131 215 S CA -1.036 57.161 58.200 -0.004 0.000 0.997 215 S CB 1.592 64.788 63.200 -0.005 0.000 1.111 215 S HN 0.091 nan 8.310 nan 0.000 0.552 216 L N 0.427 121.648 121.223 -0.004 0.000 2.079 216 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 216 L C 2.986 179.854 176.870 -0.004 0.000 1.081 216 L CA 1.716 56.554 54.840 -0.004 0.000 0.752 216 L CB -0.962 41.094 42.059 -0.005 0.000 0.896 216 L HN 0.939 nan 8.230 nan 0.000 0.433 217 A N -0.303 122.514 122.820 -0.005 0.000 1.930 217 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 217 A C 2.493 180.075 177.584 -0.003 0.000 1.175 217 A CA 1.445 53.480 52.037 -0.005 0.000 0.627 217 A CB -0.528 18.468 19.000 -0.007 0.000 0.815 217 A HN 0.396 nan 8.150 nan 0.000 0.443 218 A N -0.125 122.694 122.820 -0.002 0.000 1.969 218 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 218 A C 2.221 179.805 177.584 -0.001 0.000 1.169 218 A CA 1.280 53.316 52.037 -0.001 0.000 0.635 218 A CB -0.386 18.614 19.000 -0.001 0.000 0.810 218 A HN 0.535 nan 8.150 nan 0.000 0.445 219 R N -0.636 119.863 120.500 -0.001 0.000 2.115 219 R HA -0.110 4.230 4.340 -0.000 0.000 0.226 219 R C 1.864 178.163 176.300 -0.001 0.000 1.100 219 R CA 1.395 57.494 56.100 -0.001 0.000 0.980 219 R CB -0.398 29.901 30.300 -0.001 0.000 0.875 219 R HN 0.707 nan 8.270 nan 0.000 0.445 220 D N -0.929 119.471 120.400 -0.001 0.000 2.123 220 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 220 D C 1.370 177.669 176.300 -0.001 0.000 0.992 220 D CA 2.269 56.269 54.000 -0.001 0.000 0.833 220 D CB 0.040 40.839 40.800 -0.002 0.000 0.954 220 D HN 0.319 nan 8.370 nan 0.000 0.455 221 G N -0.395 108.405 108.800 -0.000 0.000 2.299 221 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 221 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 221 G C 0.931 175.831 174.900 0.000 0.000 1.027 221 G CA 0.504 45.604 45.100 0.000 0.000 0.619 221 G HN 0.381 nan 8.290 nan 0.000 0.513 222 N N 0.203 118.903 118.700 0.000 0.000 2.270 222 N HA 0.343 5.083 4.740 -0.000 0.000 0.198 222 N C 0.245 175.755 175.510 0.000 0.000 1.117 222 N CA 0.403 53.452 53.050 -0.000 0.000 0.845 222 N CB 1.085 39.572 38.487 -0.001 0.000 0.980 222 N HN 0.654 nan 8.380 nan 0.000 0.486 223 I N 0.806 121.377 120.570 0.001 0.000 2.498 223 I HA 0.230 4.400 4.170 -0.000 0.000 0.290 223 I C -1.313 174.808 176.117 0.006 0.000 1.032 223 I CA -0.556 60.746 61.300 0.003 0.000 1.073 223 I CB 1.422 39.423 38.000 0.001 0.000 1.251 223 I HN -0.206 nan 8.210 nan 0.000 0.426 224 Q N 5.536 125.342 119.800 0.010 0.000 2.423 224 Q HA 0.409 4.749 4.340 -0.000 0.000 0.278 224 Q C -1.152 174.865 176.000 0.029 0.000 1.097 224 Q CA -0.824 54.988 55.803 0.015 0.000 0.809 224 Q CB 2.141 30.886 28.738 0.011 0.000 1.391 224 Q HN 0.597 nan 8.270 nan 0.000 0.428 225 E N 0.013 120.233 120.200 0.034 0.000 2.452 225 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 225 E C 0.606 177.254 176.600 0.080 0.000 0.987 225 E CA 1.105 57.541 56.400 0.060 0.000 0.926 225 E CB 0.223 29.956 29.700 0.055 0.000 0.934 225 E HN 0.893 nan 8.360 nan 0.000 0.452 226 G N 3.224 112.117 108.800 0.155 0.000 2.195 226 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 226 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 226 G C -0.080 174.874 174.900 0.089 0.000 0.984 226 G CA -0.014 45.172 45.100 0.143 0.000 0.633 226 G HN 0.568 nan 8.290 nan 0.000 0.525 227 D N 0.565 121.012 120.400 0.077 0.000 2.414 227 D HA 0.422 5.062 4.640 -0.000 0.000 0.242 227 D C 0.803 177.123 176.300 0.033 0.000 1.129 227 D CA -0.003 54.012 54.000 0.025 0.000 0.885 227 D CB 1.596 42.406 40.800 0.018 0.000 1.198 227 D HN 0.155 nan 8.370 nan 0.000 0.437 228 V N 2.865 122.746 119.914 -0.055 0.000 2.530 228 V HA 0.092 4.212 4.120 -0.000 0.000 0.282 228 V C 0.360 176.437 176.094 -0.028 0.000 1.048 228 V CA -0.528 61.713 62.300 -0.099 0.000 0.997 228 V CB 1.537 33.195 31.823 -0.275 0.000 0.987 228 V HN 0.219 nan 8.190 nan 0.000 0.477 229 V N 7.201 127.120 119.914 0.008 0.000 2.348 229 V HA 0.241 4.360 4.120 -0.000 0.000 0.270 229 V C 0.816 176.921 176.094 0.018 0.000 1.037 229 V CA -0.079 62.228 62.300 0.012 0.000 0.872 229 V CB 1.144 32.974 31.823 0.013 0.000 1.002 229 V HN 0.747 nan 8.190 nan 0.000 0.464 230 L N 3.561 124.791 121.223 0.011 0.000 2.249 230 L HA 0.265 4.605 4.340 -0.000 0.000 0.207 230 L C 0.866 177.748 176.870 0.019 0.000 1.090 230 L CA 0.936 55.787 54.840 0.018 0.000 0.802 230 L CB 0.048 42.114 42.059 0.011 0.000 0.947 230 L HN 0.505 nan 8.230 nan 0.000 0.453 231 K N 0.382 120.789 120.400 0.012 0.000 2.523 231 K HA 0.572 4.892 4.320 -0.000 0.000 0.257 231 K C -1.318 175.286 176.600 0.007 0.000 0.932 231 K CA -0.477 55.816 56.287 0.010 0.000 0.812 231 K CB 3.131 35.636 32.500 0.008 0.000 1.326 231 K HN -0.122 nan 8.250 nan 0.000 0.433 232 I N 2.743 123.316 120.570 0.006 0.000 2.439 232 I HA 0.174 4.344 4.170 -0.000 0.000 0.285 232 I C -0.338 175.780 176.117 0.002 0.000 1.021 232 I CA -0.729 60.573 61.300 0.002 0.000 1.091 232 I CB 1.547 39.547 38.000 0.001 0.000 1.242 232 I HN 0.633 nan 8.210 nan 0.000 0.439 233 N N 5.033 123.733 118.700 0.001 0.000 2.721 233 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 233 N C 0.893 176.404 175.510 0.002 0.000 1.072 233 N CA 1.482 54.532 53.050 0.001 0.000 0.710 233 N CB -0.788 37.698 38.487 -0.000 0.000 0.993 233 N HN 1.183 nan 8.380 nan 0.000 0.547 234 G N -2.922 105.880 108.800 0.003 0.000 2.195 234 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 234 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 234 G C 0.144 175.048 174.900 0.005 0.000 0.984 234 G CA 0.505 45.607 45.100 0.004 0.000 0.633 234 G HN 0.505 nan 8.290 nan 0.000 0.525 235 T N 1.664 116.221 114.554 0.006 0.000 2.749 235 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 235 T C 0.537 175.243 174.700 0.011 0.000 0.970 235 T CA -0.328 61.776 62.100 0.008 0.000 0.980 235 T CB 2.326 71.198 68.868 0.007 0.000 0.924 235 T HN 0.433 nan 8.240 nan 0.000 0.456 236 V N 4.471 124.393 119.914 0.013 0.000 2.585 236 V HA 0.101 4.221 4.120 -0.000 0.000 0.296 236 V C 1.787 177.894 176.094 0.021 0.000 1.035 236 V CA 0.356 62.667 62.300 0.017 0.000 1.084 236 V CB 0.839 32.672 31.823 0.017 0.000 0.953 236 V HN 1.151 nan 8.190 nan 0.000 0.483 237 T N 0.410 114.981 114.554 0.028 0.000 3.060 237 T HA 0.130 4.480 4.350 -0.000 0.000 0.249 237 T C 0.542 175.272 174.700 0.051 0.000 1.079 237 T CA -0.160 61.962 62.100 0.036 0.000 1.013 237 T CB -0.023 68.869 68.868 0.040 0.000 0.975 237 T HN 0.638 nan 8.240 nan 0.000 0.518 238 E N 1.838 122.069 120.200 0.051 0.000 2.414 238 E HA 0.108 4.458 4.350 -0.000 0.000 0.263 238 E C 0.225 176.851 176.600 0.045 0.000 1.000 238 E CA 0.163 56.600 56.400 0.062 0.000 0.914 238 E CB 0.087 29.820 29.700 0.055 0.000 0.948 238 E HN 0.235 nan 8.360 nan 0.000 0.444 239 N N 1.690 120.416 118.700 0.044 0.000 2.900 239 N HA -0.277 4.463 4.740 -0.000 0.000 0.240 239 N C -0.271 175.254 175.510 0.026 0.000 0.953 239 N CA 1.312 54.378 53.050 0.027 0.000 0.950 239 N CB -1.530 36.968 38.487 0.019 0.000 1.102 239 N HN 0.616 nan 8.380 nan 0.000 0.593 240 M N 1.551 121.170 119.600 0.032 0.000 2.238 240 M HA 0.121 4.601 4.480 -0.000 0.000 0.347 240 M C 0.728 177.043 176.300 0.025 0.000 1.173 240 M CA -0.079 55.236 55.300 0.025 0.000 1.147 240 M CB 0.615 33.230 32.600 0.025 0.000 1.547 240 M HN 0.292 nan 8.290 nan 0.000 0.455 241 S N 3.967 119.677 115.700 0.017 0.000 2.585 241 S HA 0.058 4.528 4.470 -0.000 0.000 0.273 241 S C 0.820 175.427 174.600 0.011 0.000 1.339 241 S CA -0.840 57.368 58.200 0.014 0.000 1.028 241 S CB 0.968 64.173 63.200 0.008 0.000 0.906 241 S HN 0.849 nan 8.310 nan 0.000 0.528 242 L N 2.639 123.866 121.223 0.007 0.000 2.013 242 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 242 L C 2.528 179.391 176.870 -0.011 0.000 1.073 242 L CA 2.448 57.283 54.840 -0.007 0.000 0.753 242 L CB -1.790 40.259 42.059 -0.017 0.000 0.890 242 L HN 0.985 nan 8.230 nan 0.000 0.432 243 T N -0.460 114.090 114.554 -0.007 0.000 2.699 243 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 243 T C 1.507 176.203 174.700 -0.006 0.000 1.036 243 T CA 1.668 63.763 62.100 -0.008 0.000 1.147 243 T CB -0.399 68.466 68.868 -0.005 0.000 0.862 243 T HN 0.412 nan 8.240 nan 0.000 0.446 244 D N 0.985 121.384 120.400 -0.002 0.000 2.144 244 D HA 0.042 4.681 4.640 -0.000 0.000 0.200 244 D C 2.342 178.641 176.300 -0.001 0.000 0.978 244 D CA 1.125 55.125 54.000 -0.000 0.000 0.833 244 D CB -0.453 40.349 40.800 0.004 0.000 0.961 244 D HN 0.409 nan 8.370 nan 0.000 0.470 245 A N 0.974 123.793 122.820 -0.002 0.000 1.898 245 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 245 A C 2.057 179.633 177.584 -0.012 0.000 1.181 245 A CA 1.350 53.384 52.037 -0.005 0.000 0.620 245 A CB -0.333 18.664 19.000 -0.005 0.000 0.819 245 A HN 0.127 nan 8.150 nan 0.000 0.442 246 K N -0.763 119.627 120.400 -0.017 0.000 2.097 246 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 246 K C 2.053 178.644 176.600 -0.014 0.000 1.049 246 K CA 1.690 57.965 56.287 -0.020 0.000 0.933 246 K CB -0.378 32.108 32.500 -0.023 0.000 0.717 246 K HN 0.475 nan 8.250 nan 0.000 0.442 247 T N 1.715 116.264 114.554 -0.010 0.000 2.720 247 T HA -0.130 4.219 4.350 -0.000 0.000 0.268 247 T C 1.636 176.332 174.700 -0.006 0.000 1.037 247 T CA 1.021 63.117 62.100 -0.007 0.000 1.144 247 T CB -0.144 68.722 68.868 -0.004 0.000 0.864 247 T HN -0.010 nan 8.240 nan 0.000 0.444 248 L N 0.607 121.827 121.223 -0.005 0.000 2.042 248 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 248 L C 2.293 179.159 176.870 -0.006 0.000 1.076 248 L CA 1.298 56.136 54.840 -0.004 0.000 0.749 248 L CB -0.889 41.168 42.059 -0.003 0.000 0.893 248 L HN 0.335 nan 8.230 nan 0.000 0.432 249 I N -0.917 119.647 120.570 -0.009 0.000 2.202 249 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 249 I C 2.284 178.395 176.117 -0.010 0.000 1.091 249 I CA 1.015 62.308 61.300 -0.011 0.000 1.368 249 I CB -0.303 37.688 38.000 -0.016 0.000 1.058 249 I HN 0.322 nan 8.210 nan 0.000 0.410 250 E N 0.696 120.890 120.200 -0.010 0.000 2.171 250 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 250 E C 1.779 178.375 176.600 -0.006 0.000 0.997 250 E CA 1.029 57.424 56.400 -0.008 0.000 0.810 250 E CB -0.039 29.656 29.700 -0.008 0.000 0.738 250 E HN 0.442 nan 8.360 nan 0.000 0.467 251 R N 0.195 120.691 120.500 -0.005 0.000 2.427 251 R HA 0.085 4.425 4.340 -0.000 0.000 0.262 251 R C 1.796 178.094 176.300 -0.004 0.000 0.943 251 R CA 0.378 56.476 56.100 -0.004 0.000 1.081 251 R CB 0.429 30.727 30.300 -0.003 0.000 1.166 251 R HN 0.089 nan 8.270 nan 0.000 0.534 252 S N 0.832 116.529 115.700 -0.005 0.000 2.522 252 S HA -0.046 4.423 4.470 -0.000 0.000 0.227 252 S C 0.608 175.206 174.600 -0.004 0.000 0.986 252 S CA 0.054 58.252 58.200 -0.004 0.000 0.929 252 S CB -0.088 63.109 63.200 -0.005 0.000 0.769 252 S HN 0.243 nan 8.310 nan 0.000 0.529 253 K N 0.703 121.101 120.400 -0.004 0.000 3.077 253 K HA -0.179 4.141 4.320 -0.000 0.000 0.264 253 K C 0.864 177.462 176.600 -0.003 0.000 1.008 253 K CA 0.253 56.538 56.287 -0.003 0.000 0.740 253 K CB -2.235 30.263 32.500 -0.003 0.000 1.273 253 K HN 0.920 nan 8.250 nan 0.000 0.477 254 G N 0.112 108.910 108.800 -0.004 0.000 2.179 254 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.260 254 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.260 254 G C -0.086 174.812 174.900 -0.004 0.000 0.977 254 G CA 0.727 45.825 45.100 -0.004 0.000 0.641 254 G HN 0.396 nan 8.290 nan 0.000 0.533 255 K N -0.152 120.246 120.400 -0.004 0.000 2.463 255 K HA 0.696 5.016 4.320 -0.000 0.000 0.255 255 K C -1.420 175.177 176.600 -0.004 0.000 0.942 255 K CA -1.078 55.207 56.287 -0.003 0.000 0.814 255 K CB 1.136 33.635 32.500 -0.002 0.000 1.122 255 K HN 0.138 nan 8.250 nan 0.000 0.425 256 L N 4.794 126.015 121.223 -0.004 0.000 2.342 256 L HA 0.419 4.758 4.340 -0.000 0.000 0.276 256 L C -1.300 175.568 176.870 -0.003 0.000 0.997 256 L CA -0.194 54.643 54.840 -0.004 0.000 0.838 256 L CB 1.157 43.213 42.059 -0.006 0.000 1.224 256 L HN 0.523 nan 8.230 nan 0.000 0.416 257 K N 6.458 126.857 120.400 -0.002 0.000 2.293 257 K HA 0.633 4.953 4.320 -0.000 0.000 0.267 257 K C -0.929 175.671 176.600 -0.001 0.000 1.010 257 K CA -0.370 55.916 56.287 -0.001 0.000 0.875 257 K CB 1.691 34.191 32.500 -0.001 0.000 1.106 257 K HN 0.559 nan 8.250 nan 0.000 0.450 258 M N 1.658 121.257 119.600 -0.001 0.000 2.716 258 M HA 0.464 4.944 4.480 -0.000 0.000 0.307 258 M C -0.747 175.553 176.300 0.000 0.000 1.223 258 M CA -1.258 54.042 55.300 -0.000 0.000 0.871 258 M CB 2.365 34.964 32.600 -0.002 0.000 1.739 258 M HN 0.140 nan 8.290 nan 0.000 0.475 259 V N 2.085 122.000 119.914 0.001 0.000 2.540 259 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 259 V C -0.557 175.537 176.094 -0.000 0.000 1.035 259 V CA -0.778 61.523 62.300 0.001 0.000 0.873 259 V CB 1.798 33.623 31.823 0.002 0.000 0.992 259 V HN 0.709 nan 8.190 nan 0.000 0.428 260 V N 2.918 122.830 119.914 -0.002 0.000 2.960 260 V HA 0.846 4.965 4.120 -0.000 0.000 0.315 260 V C -0.782 175.306 176.094 -0.010 0.000 1.087 260 V CA -0.845 61.452 62.300 -0.006 0.000 0.982 260 V CB 1.881 33.702 31.823 -0.004 0.000 1.039 260 V HN 0.993 nan 8.190 nan 0.000 0.437 261 Q N 1.668 121.456 119.800 -0.020 0.000 2.340 261 Q HA 0.964 5.304 4.340 -0.000 0.000 0.268 261 Q C -0.328 175.652 176.000 -0.032 0.000 1.031 261 Q CA -0.107 55.681 55.803 -0.025 0.000 0.804 261 Q CB 1.996 30.717 28.738 -0.028 0.000 1.286 261 Q HN 1.897 nan 8.270 nan 0.000 0.448 262 R N 0.000 120.486 120.500 -0.023 0.000 2.786 262 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 262 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 262 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 262 R HN 0.000 nan 8.270 nan 0.000 0.535