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 1x79_1_A DATA FIRST_RESID 211 DATA SEQUENCE ISKRVNAIEE VNNNVKLLTE MVMSHSXXXX XXXSSEDLMK ELYQRCERMR DATA SEQUENCE PTLFRLASDT EDNDEALAEI LQANDNLTQV INLYKQLVR 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 211 I HA 0.000 nan 4.170 nan 0.000 0.288 211 I C 0.000 176.114 176.117 -0.005 0.000 1.063 211 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 211 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 212 S N 0.871 116.568 115.700 -0.005 0.000 2.377 212 S HA 0.022 4.492 4.470 0.000 0.000 0.223 212 S C 1.703 176.298 174.600 -0.009 0.000 1.030 212 S CA 1.361 59.557 58.200 -0.006 0.000 0.970 212 S CB 0.055 63.251 63.200 -0.006 0.000 0.830 212 S HN 0.388 nan 8.310 nan 0.000 0.473 213 K N 0.683 121.078 120.400 -0.009 0.000 2.186 213 K HA 0.061 4.381 4.320 0.000 0.000 0.202 213 K C 2.385 178.977 176.600 -0.014 0.000 1.052 213 K CA 0.407 56.687 56.287 -0.012 0.000 0.965 213 K CB -0.161 32.332 32.500 -0.012 0.000 0.746 213 K HN 0.265 nan 8.250 nan 0.000 0.457 214 R N 1.347 121.841 120.500 -0.010 0.000 2.096 214 R HA -0.150 4.190 4.340 0.000 0.000 0.240 214 R C 2.033 178.325 176.300 -0.012 0.000 1.139 214 R CA 1.446 57.540 56.100 -0.010 0.000 0.952 214 R CB -0.234 30.063 30.300 -0.005 0.000 0.854 214 R HN -0.039 nan 8.270 nan 0.000 0.436 215 V N 1.800 121.708 119.914 -0.010 0.000 2.358 215 V HA -0.229 3.892 4.120 0.000 0.000 0.246 215 V C 1.915 178.000 176.094 -0.014 0.000 1.047 215 V CA 1.903 64.197 62.300 -0.011 0.000 1.035 215 V CB -0.630 31.188 31.823 -0.008 0.000 0.658 215 V HN 0.428 nan 8.190 nan 0.000 0.452 216 N N 0.682 119.373 118.700 -0.016 0.000 2.166 216 N HA -0.124 4.617 4.740 0.000 0.000 0.186 216 N C 1.924 177.419 175.510 -0.025 0.000 1.019 216 N CA 1.636 54.675 53.050 -0.019 0.000 0.856 216 N CB -0.493 37.983 38.487 -0.019 0.000 0.993 216 N HN 0.494 nan 8.380 nan 0.000 0.426 217 A N 1.545 124.349 122.820 -0.028 0.000 1.865 217 A HA -0.108 4.212 4.320 0.000 0.000 0.217 217 A C 2.349 179.911 177.584 -0.037 0.000 1.191 217 A CA 1.133 53.147 52.037 -0.038 0.000 0.623 217 A CB -0.757 18.219 19.000 -0.040 0.000 0.826 217 A HN 0.214 nan 8.150 nan 0.000 0.444 218 I N -0.673 119.881 120.570 -0.028 0.000 2.252 218 I HA -0.191 3.979 4.170 0.000 0.000 0.245 218 I C 2.549 178.653 176.117 -0.021 0.000 1.102 218 I CA 1.128 62.414 61.300 -0.024 0.000 1.385 218 I CB -0.385 37.605 38.000 -0.016 0.000 1.064 218 I HN 0.319 nan 8.210 nan 0.000 0.414 219 E N 0.743 120.931 120.200 -0.019 0.000 2.031 219 E HA -0.288 4.062 4.350 0.000 0.000 0.193 219 E C 1.970 178.558 176.600 -0.020 0.000 0.994 219 E CA 1.381 57.771 56.400 -0.016 0.000 0.800 219 E CB -0.334 29.357 29.700 -0.014 0.000 0.752 219 E HN 0.518 nan 8.360 nan 0.000 0.447 220 E N 0.654 120.839 120.200 -0.025 0.000 2.049 220 E HA -0.186 4.164 4.350 0.000 0.000 0.198 220 E C 2.204 178.784 176.600 -0.033 0.000 1.007 220 E CA 1.702 58.085 56.400 -0.030 0.000 0.809 220 E CB 0.077 29.755 29.700 -0.037 0.000 0.749 220 E HN -0.006 nan 8.360 nan 0.000 0.450 221 V N 1.914 121.804 119.914 -0.039 0.000 2.231 221 V HA -0.329 3.791 4.120 0.000 0.000 0.248 221 V C 2.145 178.223 176.094 -0.027 0.000 1.054 221 V CA 2.196 64.471 62.300 -0.042 0.000 1.015 221 V CB -0.767 31.029 31.823 -0.046 0.000 0.638 221 V HN 0.360 nan 8.190 nan 0.000 0.444 222 N N 0.664 119.352 118.700 -0.020 0.000 2.149 222 N HA -0.148 4.592 4.740 0.000 0.000 0.188 222 N C 1.627 177.132 175.510 -0.008 0.000 1.019 222 N CA 1.447 54.491 53.050 -0.011 0.000 0.857 222 N CB -0.682 37.800 38.487 -0.008 0.000 0.997 222 N HN 0.490 nan 8.380 nan 0.000 0.426 223 N N 1.062 119.756 118.700 -0.011 0.000 2.166 223 N HA -0.069 4.671 4.740 0.000 0.000 0.186 223 N C 1.196 176.702 175.510 -0.006 0.000 1.019 223 N CA 0.856 53.901 53.050 -0.008 0.000 0.856 223 N CB -0.392 38.089 38.487 -0.010 0.000 0.993 223 N HN 0.504 nan 8.380 nan 0.000 0.426 224 N N -0.462 118.230 118.700 -0.012 0.000 2.387 224 N HA 0.028 4.768 4.740 0.000 0.000 0.176 224 N C 1.605 177.114 175.510 -0.003 0.000 1.022 224 N CA 0.189 53.232 53.050 -0.011 0.000 0.883 224 N CB 0.407 38.879 38.487 -0.025 0.000 1.019 224 N HN -0.101 nan 8.380 nan 0.000 0.435 225 V N 2.681 122.592 119.914 -0.005 0.000 2.282 225 V HA -0.309 3.811 4.120 0.000 0.000 0.249 225 V C 2.213 178.317 176.094 0.017 0.000 1.057 225 V CA 1.599 63.903 62.300 0.007 0.000 1.032 225 V CB -0.510 31.315 31.823 0.004 0.000 0.645 225 V HN 0.284 nan 8.190 nan 0.000 0.447 226 K N -0.158 120.249 120.400 0.012 0.000 2.032 226 K HA -0.263 4.057 4.320 0.000 0.000 0.218 226 K C 2.177 178.788 176.600 0.020 0.000 1.054 226 K CA 2.138 58.434 56.287 0.015 0.000 0.941 226 K CB -1.024 31.482 32.500 0.009 0.000 0.720 226 K HN 0.457 nan 8.250 nan 0.000 0.449 227 L N 0.868 122.101 121.223 0.017 0.000 2.056 227 L HA -0.152 4.188 4.340 0.000 0.000 0.207 227 L C 2.449 179.339 176.870 0.033 0.000 1.078 227 L CA 0.849 55.702 54.840 0.022 0.000 0.749 227 L CB -0.188 41.881 42.059 0.016 0.000 0.901 227 L HN 0.090 nan 8.230 nan 0.000 0.433 228 L N -0.958 120.287 121.223 0.037 0.000 2.156 228 L HA -0.128 4.212 4.340 0.000 0.000 0.208 228 L C 2.239 179.152 176.870 0.072 0.000 1.095 228 L CA 2.023 56.899 54.840 0.060 0.000 0.770 228 L CB -0.629 41.468 42.059 0.064 0.000 0.914 228 L HN 0.201 nan 8.230 nan 0.000 0.439 229 T N 0.256 114.844 114.554 0.057 0.000 2.708 229 T HA -0.182 4.168 4.350 0.000 0.000 0.266 229 T C 1.551 176.280 174.700 0.049 0.000 1.037 229 T CA 1.715 63.849 62.100 0.056 0.000 1.146 229 T CB -0.240 68.654 68.868 0.042 0.000 0.865 229 T HN 0.655 nan 8.240 nan 0.000 0.435 230 E N 1.810 122.035 120.200 0.042 0.000 2.007 230 E HA -0.147 4.204 4.350 0.000 0.000 0.194 230 E C 2.220 178.850 176.600 0.049 0.000 0.999 230 E CA 1.157 57.580 56.400 0.039 0.000 0.811 230 E CB -0.637 29.082 29.700 0.032 0.000 0.762 230 E HN 0.364 nan 8.360 nan 0.000 0.450 231 M N 0.980 120.611 119.600 0.052 0.000 2.146 231 M HA -0.257 4.224 4.480 0.000 0.000 0.251 231 M C 2.458 178.795 176.300 0.061 0.000 1.083 231 M CA 1.690 57.026 55.300 0.060 0.000 1.076 231 M CB -0.673 31.962 32.600 0.059 0.000 1.332 231 M HN 0.079 nan 8.290 nan 0.000 0.400 232 V N -0.231 119.714 119.914 0.052 0.000 2.283 232 V HA -0.255 3.865 4.120 0.000 0.000 0.243 232 V C 2.490 178.620 176.094 0.058 0.000 1.039 232 V CA 1.480 63.792 62.300 0.020 0.000 1.016 232 V CB -0.518 31.324 31.823 0.033 0.000 0.650 232 V HN 0.433 nan 8.190 nan 0.000 0.449 233 M N 0.347 119.979 119.600 0.053 0.000 2.065 233 M HA -0.125 4.355 4.480 0.000 0.000 0.259 233 M C 1.974 178.312 176.300 0.063 0.000 1.071 233 M CA 1.633 56.962 55.300 0.048 0.000 1.109 233 M CB -1.615 31.006 32.600 0.035 0.000 1.313 233 M HN 0.316 nan 8.290 nan 0.000 0.408 234 S N -0.099 115.642 115.700 0.067 0.000 3.077 234 S HA -0.084 4.386 4.470 0.000 0.000 0.244 234 S C 0.795 175.458 174.600 0.105 0.000 1.013 234 S CA 0.303 58.541 58.200 0.064 0.000 1.121 234 S CB -1.104 62.130 63.200 0.056 0.000 0.847 234 S HN 0.375 nan 8.310 nan 0.000 0.514 235 H N 0.113 119.173 119.070 -0.016 0.000 2.924 235 H HA 0.465 5.021 4.556 0.000 0.000 0.229 235 H C -0.257 175.048 175.328 -0.038 0.000 1.345 235 H CA 0.167 56.198 56.048 -0.028 0.000 1.044 235 H CB 0.024 29.763 29.762 -0.038 0.000 2.221 235 H HN 0.341 nan 8.280 nan 0.000 0.574 245 S N 1.749 117.494 115.700 0.075 0.000 2.395 245 S HA 0.027 4.497 4.470 0.000 0.000 0.225 245 S C 1.652 176.325 174.600 0.122 0.000 1.027 245 S CA 1.304 59.563 58.200 0.098 0.000 0.965 245 S CB -0.471 62.801 63.200 0.121 0.000 0.812 245 S HN 0.690 nan 8.310 nan 0.000 0.482 246 E N 1.484 121.788 120.200 0.174 0.000 2.339 246 E HA -0.256 4.094 4.350 0.000 0.000 0.201 246 E C 0.849 177.494 176.600 0.075 0.000 1.015 246 E CA 1.402 57.884 56.400 0.137 0.000 0.841 246 E CB -0.076 29.752 29.700 0.214 0.000 0.754 246 E HN 0.473 nan 8.360 nan 0.000 0.508 247 D N 0.456 120.899 120.400 0.072 0.000 2.106 247 D HA -0.133 4.507 4.640 0.000 0.000 0.203 247 D C 2.047 178.378 176.300 0.052 0.000 0.977 247 D CA 0.670 54.704 54.000 0.056 0.000 0.844 247 D CB -0.392 40.435 40.800 0.046 0.000 1.002 247 D HN 0.216 nan 8.370 nan 0.000 0.461 248 L N 1.156 122.408 121.223 0.048 0.000 2.081 248 L HA -0.148 4.192 4.340 0.000 0.000 0.212 248 L C 2.288 179.187 176.870 0.049 0.000 1.080 248 L CA 1.411 56.276 54.840 0.042 0.000 0.754 248 L CB -0.529 41.553 42.059 0.038 0.000 0.893 248 L HN 0.027 nan 8.230 nan 0.000 0.433 249 M N -0.902 118.734 119.600 0.060 0.000 2.062 249 M HA -0.243 4.237 4.480 0.000 0.000 0.259 249 M C 2.230 178.604 176.300 0.122 0.000 1.076 249 M CA 1.845 57.193 55.300 0.080 0.000 1.122 249 M CB -0.262 32.365 32.600 0.046 0.000 1.312 249 M HN 0.084 nan 8.290 nan 0.000 0.412 250 K N 0.135 120.622 120.400 0.145 0.000 2.228 250 K HA -0.265 4.055 4.320 0.000 0.000 0.205 250 K C 1.934 178.602 176.600 0.113 0.000 1.045 250 K CA 1.944 58.344 56.287 0.188 0.000 0.931 250 K CB -0.329 32.267 32.500 0.159 0.000 0.727 250 K HN 0.583 nan 8.250 nan 0.000 0.458 251 E N 0.915 121.158 120.200 0.070 0.000 2.046 251 E HA -0.196 4.154 4.350 0.000 0.000 0.190 251 E C 2.078 178.679 176.600 0.002 0.000 0.982 251 E CA 0.752 57.171 56.400 0.031 0.000 0.800 251 E CB 0.016 29.731 29.700 0.025 0.000 0.756 251 E HN 0.126 nan 8.360 nan 0.000 0.449 252 L N 0.766 121.996 121.223 0.012 0.000 1.994 252 L HA -0.201 4.139 4.340 0.000 0.000 0.208 252 L C 2.392 179.225 176.870 -0.062 0.000 1.071 252 L CA 2.079 56.910 54.840 -0.016 0.000 0.745 252 L CB -1.233 40.831 42.059 0.010 0.000 0.892 252 L HN 0.283 nan 8.230 nan 0.000 0.431 253 Y N 0.262 120.438 120.300 -0.206 0.000 2.132 253 Y HA -0.409 4.141 4.550 0.000 0.000 0.280 253 Y C 2.705 178.434 175.900 -0.286 0.000 1.193 253 Y CA 2.520 60.389 58.100 -0.386 0.000 1.157 253 Y CB -0.471 37.442 38.460 -0.911 0.000 0.966 253 Y HN 0.398 nan 8.280 nan 0.000 0.511 254 Q N 0.157 119.807 119.800 -0.249 0.000 2.046 254 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 254 Q C 2.540 178.385 176.000 -0.258 0.000 0.975 254 Q CA 2.176 57.822 55.803 -0.261 0.000 0.836 254 Q CB -0.434 28.253 28.738 -0.084 0.000 0.896 254 Q HN 0.589 nan 8.270 nan 0.000 0.428 255 R N -0.898 119.494 120.500 -0.179 0.000 2.083 255 R HA -0.157 4.183 4.340 0.000 0.000 0.237 255 R C 2.055 178.235 176.300 -0.201 0.000 1.137 255 R CA 1.803 57.812 56.100 -0.153 0.000 0.951 255 R CB -0.810 29.428 30.300 -0.103 0.000 0.851 255 R HN 0.360 nan 8.270 nan 0.000 0.434 256 C N 1.101 120.254 119.300 -0.246 0.000 2.419 256 C HA -0.018 4.442 4.460 0.000 0.000 0.281 256 C C 2.328 177.119 174.990 -0.332 0.000 1.336 256 C CA 0.707 59.569 59.018 -0.260 0.000 1.770 256 C CB -0.832 26.766 27.740 -0.236 0.000 1.929 256 C HN 0.597 nan 8.230 nan 0.000 0.509 257 E N 0.130 120.058 120.200 -0.455 0.000 2.150 257 E HA -0.113 4.237 4.350 0.000 0.000 0.193 257 E C 2.153 178.595 176.600 -0.263 0.000 0.985 257 E CA 0.729 56.891 56.400 -0.397 0.000 0.814 257 E CB -0.009 29.413 29.700 -0.464 0.000 0.752 257 E HN 0.638 nan 8.360 nan 0.000 0.466 258 R N -0.330 120.035 120.500 -0.225 0.000 2.297 258 R HA 0.123 4.463 4.340 0.000 0.000 0.197 258 R C 1.776 177.968 176.300 -0.181 0.000 0.943 258 R CA 0.100 56.097 56.100 -0.172 0.000 1.038 258 R CB 0.134 30.355 30.300 -0.131 0.000 0.957 258 R HN 0.153 nan 8.270 nan 0.000 0.484 259 M N 0.584 120.063 119.600 -0.203 0.000 2.394 259 M HA -0.028 4.452 4.480 0.000 0.000 0.264 259 M C 1.859 177.983 176.300 -0.294 0.000 1.073 259 M CA 1.295 56.472 55.300 -0.204 0.000 1.111 259 M CB -0.430 32.066 32.600 -0.174 0.000 1.401 259 M HN 0.095 nan 8.290 nan 0.000 0.448 260 R N 0.052 120.319 120.500 -0.388 0.000 2.083 260 R HA -0.147 4.193 4.340 0.000 0.000 0.237 260 R C -0.552 175.122 176.300 -1.043 0.000 1.137 260 R CA 1.279 56.947 56.100 -0.720 0.000 0.951 260 R CB -2.102 27.775 30.300 -0.706 0.000 0.851 260 R HN 0.278 nan 8.270 nan 0.000 0.434 261 P HA -0.131 nan 4.420 nan 0.000 0.216 261 P C 1.095 178.264 177.300 -0.218 0.000 1.150 261 P CA 1.570 64.485 63.100 -0.308 0.000 0.843 261 P CB -0.070 31.569 31.700 -0.102 0.000 0.787 262 T N -0.398 114.020 114.554 -0.226 0.000 2.701 262 T HA -0.094 4.256 4.350 0.000 0.000 0.263 262 T C 1.620 176.249 174.700 -0.117 0.000 1.040 262 T CA 0.977 62.998 62.100 -0.130 0.000 1.147 262 T CB -0.806 67.989 68.868 -0.121 0.000 0.865 262 T HN -0.075 nan 8.240 nan 0.000 0.426 263 L N 0.577 121.683 121.223 -0.196 0.000 2.042 263 L HA -0.016 4.324 4.340 0.000 0.000 0.210 263 L C 2.226 179.101 176.870 0.008 0.000 1.076 263 L CA 1.552 56.318 54.840 -0.123 0.000 0.749 263 L CB -1.676 40.282 42.059 -0.169 0.000 0.893 263 L HN 0.208 nan 8.230 nan 0.000 0.432 264 F N 0.107 120.046 119.950 -0.019 0.000 2.102 264 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 264 F C 2.785 178.577 175.800 -0.013 0.000 1.105 264 F CA 1.251 59.242 58.000 -0.015 0.000 1.239 264 F CB -1.066 37.924 39.000 -0.016 0.000 0.991 264 F HN 0.094 nan 8.300 nan 0.000 0.474 265 R N 0.948 121.553 120.500 0.176 0.000 2.073 265 R HA -0.115 4.225 4.340 0.000 0.000 0.234 265 R C 2.135 178.472 176.300 0.062 0.000 1.134 265 R CA 1.396 57.553 56.100 0.096 0.000 0.952 265 R CB -1.093 29.239 30.300 0.054 0.000 0.850 265 R HN 0.332 nan 8.270 nan 0.000 0.433 266 L N -0.122 121.127 121.223 0.043 0.000 1.970 266 L HA -0.167 4.173 4.340 0.000 0.000 0.212 266 L C 2.520 179.413 176.870 0.038 0.000 1.071 266 L CA 1.699 56.555 54.840 0.027 0.000 0.751 266 L CB -0.806 41.259 42.059 0.010 0.000 0.889 266 L HN 0.351 nan 8.230 nan 0.000 0.432 267 A N 0.124 122.979 122.820 0.059 0.000 1.940 267 A HA -0.233 4.087 4.320 0.000 0.000 0.219 267 A C 2.401 180.013 177.584 0.046 0.000 1.176 267 A CA 2.090 54.162 52.037 0.058 0.000 0.631 267 A CB -0.779 18.273 19.000 0.087 0.000 0.814 267 A HN 0.569 nan 8.150 nan 0.000 0.446 268 S N -1.317 114.415 115.700 0.053 0.000 2.603 268 S HA -0.044 4.426 4.470 0.000 0.000 0.229 268 S C 0.858 175.471 174.600 0.023 0.000 0.972 268 S CA 1.103 59.323 58.200 0.033 0.000 0.935 268 S CB -0.076 63.145 63.200 0.034 0.000 0.769 268 S HN 0.485 nan 8.310 nan 0.000 0.536 269 D N 0.928 121.342 120.400 0.023 0.000 2.433 269 D HA 0.135 4.775 4.640 0.000 0.000 0.211 269 D C -0.368 175.939 176.300 0.012 0.000 1.114 269 D CA 0.260 54.270 54.000 0.016 0.000 0.837 269 D CB 0.569 41.378 40.800 0.015 0.000 0.984 269 D HN 0.261 nan 8.370 nan 0.000 0.505 270 T N 2.169 116.731 114.554 0.013 0.000 3.182 270 T HA 0.071 4.421 4.350 0.000 0.000 0.274 270 T C 0.265 174.970 174.700 0.008 0.000 0.997 270 T CA -0.008 62.099 62.100 0.010 0.000 1.082 270 T CB -0.182 68.694 68.868 0.012 0.000 1.005 270 T HN -0.006 nan 8.240 nan 0.000 0.688 271 E N 3.014 123.218 120.200 0.006 0.000 2.238 271 E HA -0.054 4.296 4.350 0.000 0.000 0.264 271 E C 0.840 177.443 176.600 0.004 0.000 1.136 271 E CA -0.216 56.186 56.400 0.004 0.000 0.929 271 E CB 0.152 29.854 29.700 0.003 0.000 1.010 271 E HN 0.543 nan 8.360 nan 0.000 0.440 272 D N 3.006 123.408 120.400 0.004 0.000 2.955 272 D HA -0.276 4.364 4.640 0.000 0.000 0.224 272 D C 0.167 176.469 176.300 0.004 0.000 1.183 272 D CA 0.514 54.517 54.000 0.003 0.000 0.765 272 D CB -0.327 40.474 40.800 0.002 0.000 1.073 272 D HN 0.411 nan 8.370 nan 0.000 0.411 273 N N 0.945 119.648 118.700 0.004 0.000 2.906 273 N HA -0.044 4.696 4.740 0.000 0.000 0.282 273 N C 0.848 176.361 175.510 0.005 0.000 1.293 273 N CA 0.693 53.746 53.050 0.004 0.000 1.059 273 N CB -0.291 38.199 38.487 0.004 0.000 1.388 273 N HN 0.265 nan 8.380 nan 0.000 0.533 274 D N 0.474 120.877 120.400 0.005 0.000 6.235 274 D HA -0.316 4.324 4.640 0.000 0.000 0.293 274 D C 1.165 177.468 176.300 0.005 0.000 1.817 274 D CA 2.420 56.423 54.000 0.005 0.000 0.850 274 D CB 0.146 40.948 40.800 0.004 0.000 0.721 274 D HN 0.579 nan 8.370 nan 0.000 0.899 275 E N -0.631 119.571 120.200 0.005 0.000 2.076 275 E HA -0.015 4.335 4.350 0.000 0.000 0.190 275 E C 2.237 178.840 176.600 0.005 0.000 0.979 275 E CA 0.760 57.163 56.400 0.004 0.000 0.807 275 E CB -0.157 29.545 29.700 0.003 0.000 0.761 275 E HN 0.433 nan 8.360 nan 0.000 0.454 276 A N 1.880 124.702 122.820 0.005 0.000 1.877 276 A HA -0.173 4.147 4.320 0.000 0.000 0.216 276 A C 2.222 179.810 177.584 0.007 0.000 1.186 276 A CA 1.060 53.099 52.037 0.005 0.000 0.620 276 A CB -0.682 18.321 19.000 0.004 0.000 0.822 276 A HN 0.223 nan 8.150 nan 0.000 0.443 277 L N 0.140 121.368 121.223 0.009 0.000 2.021 277 L HA -0.235 4.106 4.340 0.000 0.000 0.215 277 L C 2.642 179.520 176.870 0.013 0.000 1.074 277 L CA 2.582 57.429 54.840 0.013 0.000 0.760 277 L CB -1.083 40.983 42.059 0.012 0.000 0.889 277 L HN 0.387 nan 8.230 nan 0.000 0.433 278 A N -1.080 121.747 122.820 0.011 0.000 1.940 278 A HA -0.242 4.078 4.320 0.000 0.000 0.219 278 A C 2.153 179.743 177.584 0.010 0.000 1.176 278 A CA 1.842 53.885 52.037 0.011 0.000 0.631 278 A CB -0.661 18.344 19.000 0.008 0.000 0.814 278 A HN 0.665 nan 8.150 nan 0.000 0.446 279 E N -0.265 119.940 120.200 0.007 0.000 2.077 279 E HA -0.168 4.182 4.350 0.000 0.000 0.193 279 E C 1.931 178.534 176.600 0.005 0.000 0.989 279 E CA 1.155 57.558 56.400 0.005 0.000 0.800 279 E CB -0.259 29.443 29.700 0.002 0.000 0.746 279 E HN 0.604 nan 8.360 nan 0.000 0.452 280 I N 1.093 121.668 120.570 0.008 0.000 2.099 280 I HA -0.282 3.888 4.170 0.000 0.000 0.239 280 I C 2.536 178.662 176.117 0.016 0.000 1.066 280 I CA 1.426 62.732 61.300 0.010 0.000 1.324 280 I CB -1.240 36.771 38.000 0.019 0.000 1.037 280 I HN 0.170 nan 8.210 nan 0.000 0.401 281 L N 0.237 121.474 121.223 0.024 0.000 2.127 281 L HA -0.239 4.101 4.340 0.000 0.000 0.211 281 L C 2.671 179.555 176.870 0.023 0.000 1.089 281 L CA 1.131 55.990 54.840 0.031 0.000 0.757 281 L CB -0.706 41.371 42.059 0.030 0.000 0.899 281 L HN 0.299 nan 8.230 nan 0.000 0.434 282 Q N 0.659 120.468 119.800 0.015 0.000 2.084 282 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 282 Q C 2.228 178.233 176.000 0.009 0.000 0.978 282 Q CA 2.139 57.950 55.803 0.012 0.000 0.844 282 Q CB -0.276 28.467 28.738 0.008 0.000 0.898 282 Q HN 0.418 nan 8.270 nan 0.000 0.426 283 A N 0.357 123.179 122.820 0.004 0.000 1.877 283 A HA -0.212 4.108 4.320 0.000 0.000 0.216 283 A C 2.080 179.660 177.584 -0.007 0.000 1.186 283 A CA 1.711 53.745 52.037 -0.006 0.000 0.620 283 A CB -1.055 17.936 19.000 -0.014 0.000 0.822 283 A HN 0.576 nan 8.150 nan 0.000 0.443 284 N N 0.312 119.013 118.700 0.002 0.000 2.104 284 N HA -0.180 4.560 4.740 0.000 0.000 0.190 284 N C 1.237 176.759 175.510 0.021 0.000 1.024 284 N CA 1.888 54.944 53.050 0.010 0.000 0.853 284 N CB -0.294 38.224 38.487 0.050 0.000 1.008 284 N HN 0.426 nan 8.380 nan 0.000 0.424 285 D N 0.167 120.582 120.400 0.025 0.000 2.103 285 D HA -0.166 4.474 4.640 0.000 0.000 0.190 285 D C 1.503 177.815 176.300 0.021 0.000 0.997 285 D CA 1.059 55.075 54.000 0.025 0.000 0.833 285 D CB -0.632 40.181 40.800 0.022 0.000 0.961 285 D HN 0.409 nan 8.370 nan 0.000 0.447 286 N N 0.492 119.200 118.700 0.013 0.000 2.223 286 N HA -0.130 4.610 4.740 0.000 0.000 0.185 286 N C 1.950 177.467 175.510 0.013 0.000 1.016 286 N CA 0.328 53.386 53.050 0.013 0.000 0.863 286 N CB -0.323 38.168 38.487 0.007 0.000 0.983 286 N HN 0.171 nan 8.380 nan 0.000 0.429 287 L N 1.661 122.885 121.223 0.001 0.000 2.005 287 L HA -0.056 4.284 4.340 0.000 0.000 0.207 287 L C 2.036 178.912 176.870 0.011 0.000 1.072 287 L CA 1.776 56.610 54.840 -0.011 0.000 0.744 287 L CB -1.369 40.664 42.059 -0.044 0.000 0.895 287 L HN 0.044 nan 8.230 nan 0.000 0.433 288 T N -0.193 114.374 114.554 0.022 0.000 2.665 288 T HA -0.327 4.023 4.350 0.000 0.000 0.268 288 T C 1.716 176.449 174.700 0.056 0.000 1.035 288 T CA 1.979 64.105 62.100 0.043 0.000 1.151 288 T CB -0.332 68.566 68.868 0.050 0.000 0.862 288 T HN 0.626 nan 8.240 nan 0.000 0.438 289 Q N 0.492 120.320 119.800 0.047 0.000 2.124 289 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 289 Q C 2.375 178.414 176.000 0.066 0.000 0.977 289 Q CA 1.444 57.277 55.803 0.050 0.000 0.850 289 Q CB -0.373 28.387 28.738 0.038 0.000 0.901 289 Q HN 0.438 nan 8.270 nan 0.000 0.429 290 V N 0.138 120.094 119.914 0.069 0.000 2.719 290 V HA -0.098 4.022 4.120 0.000 0.000 0.252 290 V C 2.014 178.203 176.094 0.158 0.000 1.065 290 V CA 0.932 63.289 62.300 0.096 0.000 1.086 290 V CB -0.226 31.644 31.823 0.078 0.000 0.700 290 V HN 0.451 nan 8.190 nan 0.000 0.467 291 I N 0.705 121.369 120.570 0.157 0.000 2.315 291 I HA -0.152 4.018 4.170 0.000 0.000 0.248 291 I C 2.260 178.516 176.117 0.232 0.000 1.117 291 I CA 1.399 62.858 61.300 0.265 0.000 1.404 291 I CB -0.282 37.815 38.000 0.162 0.000 1.071 291 I HN 0.373 nan 8.210 nan 0.000 0.419 292 N N 0.400 119.186 118.700 0.143 0.000 2.171 292 N HA -0.135 4.605 4.740 0.000 0.000 0.184 292 N C 1.773 177.338 175.510 0.090 0.000 1.021 292 N CA 0.981 54.095 53.050 0.106 0.000 0.854 292 N CB -0.383 38.148 38.487 0.074 0.000 0.994 292 N HN 0.178 nan 8.380 nan 0.000 0.426 293 L N 0.388 121.666 121.223 0.091 0.000 1.955 293 L HA -0.212 4.128 4.340 0.000 0.000 0.213 293 L C 2.250 179.151 176.870 0.051 0.000 1.072 293 L CA 1.616 56.494 54.840 0.064 0.000 0.755 293 L CB -1.002 41.099 42.059 0.070 0.000 0.888 293 L HN 0.152 nan 8.230 nan 0.000 0.432 294 Y N 0.457 120.717 120.300 -0.067 0.000 2.102 294 Y HA -0.354 4.196 4.550 0.000 0.000 0.280 294 Y C 2.457 178.215 175.900 -0.237 0.000 1.178 294 Y CA 2.293 60.276 58.100 -0.194 0.000 1.146 294 Y CB -0.259 38.004 38.460 -0.328 0.000 0.968 294 Y HN 0.187 nan 8.280 nan 0.000 0.504 295 K N -0.370 120.079 120.400 0.081 0.000 2.147 295 K HA -0.222 4.098 4.320 0.000 0.000 0.205 295 K C 2.127 178.694 176.600 -0.055 0.000 1.049 295 K CA 1.835 58.133 56.287 0.017 0.000 0.936 295 K CB -0.197 32.359 32.500 0.094 0.000 0.722 295 K HN 0.526 nan 8.250 nan 0.000 0.446 296 Q N -0.091 119.686 119.800 -0.038 0.000 2.137 296 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 296 Q C 1.648 177.602 176.000 -0.078 0.000 0.960 296 Q CA 0.885 56.663 55.803 -0.041 0.000 0.847 296 Q CB 0.219 28.950 28.738 -0.013 0.000 0.915 296 Q HN 0.112 nan 8.270 nan 0.000 0.448 297 L N -1.388 119.761 121.223 -0.123 0.000 2.265 297 L HA -0.018 4.322 4.340 0.000 0.000 0.195 297 L C 1.826 178.577 176.870 -0.197 0.000 1.083 297 L CA 0.766 55.531 54.840 -0.126 0.000 0.798 297 L CB -0.347 41.656 42.059 -0.093 0.000 0.989 297 L HN -0.061 nan 8.230 nan 0.000 0.472 298 V N -0.573 119.091 119.914 -0.416 0.000 3.444 298 V HA -0.037 4.083 4.120 0.000 0.000 0.271 298 V C 1.165 177.013 176.094 -0.410 0.000 1.188 298 V CA -0.010 61.954 62.300 -0.559 0.000 1.168 298 V CB -1.198 29.853 31.823 -1.287 0.000 0.810 298 V HN 0.404 nan 8.190 nan 0.000 0.500 299 R N 0.000 120.327 120.500 -0.289 0.000 2.786 299 R HA 0.000 4.340 4.340 0.000 0.000 0.208 299 R CA 0.000 56.002 56.100 -0.163 0.000 0.921 299 R CB 0.000 30.244 30.300 -0.094 0.000 0.687 299 R HN 0.000 nan 8.270 nan 0.000 0.535