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 1unn_1_C DATA FIRST_RESID 241 DATA SEQUENCE HHVGVERTMA EDIHHWSECE AIIERLYPEL ERRLAKVKPD LLIARQGVKL DATA SEQUENCE KFDDFQQTTQ EHVWPRLNKA DLIATARKTW DERRGGRGVR LVGLHVTLLD DATA SEQUENCE PQMERQLVLG L 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 241 H HA 0.000 nan 4.556 nan 0.000 0.296 241 H C 0.000 175.030 175.328 -0.497 0.000 0.993 241 H CA 0.000 55.853 56.048 -0.326 0.000 1.023 241 H CB 0.000 29.680 29.762 -0.136 0.000 1.292 242 H N 1.583 120.714 119.070 0.101 0.000 2.622 242 H HA 0.666 5.222 4.556 0.000 0.000 0.363 242 H C -0.674 174.698 175.328 0.073 0.000 1.151 242 H CA -0.957 55.133 56.048 0.068 0.000 1.184 242 H CB 2.564 32.332 29.762 0.011 0.000 1.643 242 H HN 0.217 nan 8.280 nan 0.000 0.531 243 V N 1.253 121.278 119.914 0.186 0.000 2.588 243 V HA 0.683 4.803 4.120 0.000 0.000 0.304 243 V C 0.315 176.496 176.094 0.146 0.000 1.042 243 V CA -0.617 61.760 62.300 0.128 0.000 0.877 243 V CB 1.914 33.785 31.823 0.081 0.000 0.996 243 V HN 1.010 nan 8.190 nan 0.000 0.425 244 G N 2.343 111.211 108.800 0.113 0.000 2.684 244 G HA2 0.830 4.790 3.960 0.000 0.000 0.290 244 G HA3 0.830 4.790 3.960 0.000 0.000 0.290 244 G C -1.371 173.570 174.900 0.070 0.000 1.425 244 G CA -0.236 44.941 45.100 0.129 0.000 0.822 244 G HN 1.209 nan 8.290 nan 0.000 0.482 245 V N -2.225 117.726 119.914 0.061 0.000 3.114 245 V HA 0.991 5.111 4.120 0.000 0.000 0.308 245 V C -0.926 175.190 176.094 0.037 0.000 1.168 245 V CA -0.980 61.339 62.300 0.032 0.000 1.015 245 V CB 1.629 33.457 31.823 0.008 0.000 1.050 245 V HN 1.261 nan 8.190 nan 0.000 0.433 246 E N 1.314 121.527 120.200 0.022 0.000 2.390 246 E HA 0.716 5.066 4.350 0.000 0.000 0.280 246 E C -1.353 175.251 176.600 0.006 0.000 0.992 246 E CA -1.164 55.247 56.400 0.019 0.000 0.790 246 E CB 2.767 32.479 29.700 0.020 0.000 1.248 246 E HN 0.805 nan 8.360 nan 0.000 0.447 247 R N 0.972 121.473 120.500 0.003 0.000 2.480 247 R HA 0.405 4.745 4.340 0.000 0.000 0.306 247 R C -1.291 175.007 176.300 -0.003 0.000 0.958 247 R CA -0.200 55.898 56.100 -0.002 0.000 0.861 247 R CB 2.217 32.513 30.300 -0.006 0.000 1.171 247 R HN 0.588 nan 8.270 nan 0.000 0.445 248 T N 5.191 119.743 114.554 -0.003 0.000 2.845 248 T HA 0.349 4.699 4.350 0.000 0.000 0.288 248 T C -0.238 174.463 174.700 0.003 0.000 0.980 248 T CA -0.314 61.784 62.100 -0.002 0.000 1.071 248 T CB 0.667 69.533 68.868 -0.004 0.000 0.941 248 T HN 0.435 nan 8.240 nan 0.000 0.487 249 M N 2.461 122.066 119.600 0.007 0.000 2.277 249 M HA 0.454 4.934 4.480 0.000 0.000 0.350 249 M C 1.274 177.586 176.300 0.020 0.000 1.180 249 M CA -0.396 54.912 55.300 0.013 0.000 1.103 249 M CB 1.068 33.678 32.600 0.016 0.000 1.577 249 M HN 0.768 nan 8.290 nan 0.000 0.459 250 A N 2.360 125.193 122.820 0.021 0.000 1.837 250 A HA -0.105 4.215 4.320 0.000 0.000 0.216 250 A C 0.465 178.072 177.584 0.038 0.000 1.210 250 A CA 1.484 53.536 52.037 0.026 0.000 0.632 250 A CB -0.440 18.574 19.000 0.024 0.000 0.843 250 A HN 0.771 nan 8.150 nan 0.000 0.448 251 E N 0.618 120.845 120.200 0.044 0.000 2.179 251 E HA 0.367 4.717 4.350 0.000 0.000 0.275 251 E C -1.280 175.353 176.600 0.056 0.000 0.945 251 E CA -0.691 55.747 56.400 0.062 0.000 0.792 251 E CB 0.989 30.735 29.700 0.075 0.000 1.125 251 E HN 0.330 nan 8.360 nan 0.000 0.397 252 D N 2.213 122.644 120.400 0.051 0.000 2.472 252 D HA 0.041 4.682 4.640 0.000 0.000 0.237 252 D C 0.181 176.423 176.300 -0.097 0.000 1.141 252 D CA 0.353 54.332 54.000 -0.034 0.000 0.875 252 D CB 0.333 41.086 40.800 -0.078 0.000 1.192 252 D HN 0.364 nan 8.370 nan 0.000 0.450 253 I N -1.069 119.432 120.570 -0.113 0.000 2.566 253 I HA 0.394 4.564 4.170 0.000 0.000 0.303 253 I C -0.026 175.973 176.117 -0.197 0.000 0.983 253 I CA -0.585 60.704 61.300 -0.018 0.000 1.235 253 I CB 1.340 39.405 38.000 0.109 0.000 1.386 253 I HN 0.258 nan 8.210 nan 0.000 0.494 254 H N 1.611 120.789 119.070 0.181 0.000 3.398 254 H HA 0.378 4.934 4.556 0.000 0.000 0.260 254 H C -0.882 174.530 175.328 0.141 0.000 1.189 254 H CA -0.259 55.840 56.048 0.086 0.000 1.145 254 H CB 0.279 29.914 29.762 -0.212 0.000 1.599 254 H HN 0.502 nan 8.280 nan 0.000 0.615 255 H N -0.626 118.770 119.070 0.543 0.000 2.529 255 H HA -0.047 4.509 4.556 0.000 0.000 0.348 255 H C 0.199 175.447 175.328 -0.133 0.000 1.079 255 H CA -0.634 55.616 56.048 0.336 0.000 1.198 255 H CB 1.449 31.299 29.762 0.145 0.000 1.521 255 H HN 0.405 nan 8.280 nan 0.000 0.514 256 W N 4.018 125.097 121.300 -0.369 0.000 2.308 256 W HA -0.272 4.388 4.660 0.000 0.000 0.301 256 W C 1.306 177.497 176.519 -0.546 0.000 1.220 256 W CA 2.338 59.057 57.345 -1.043 0.000 1.240 256 W CB 0.033 29.066 29.460 -0.713 0.000 1.142 256 W HN 0.598 nan 8.180 nan 0.000 0.521 257 S N 0.291 115.666 115.700 -0.541 0.000 2.399 257 S HA -0.235 4.235 4.470 0.000 0.000 0.231 257 S C 1.477 175.754 174.600 -0.538 0.000 1.022 257 S CA 1.544 59.401 58.200 -0.571 0.000 0.983 257 S CB -0.679 62.380 63.200 -0.236 0.000 0.803 257 S HN 0.484 nan 8.310 nan 0.000 0.480 258 E N 0.184 120.158 120.200 -0.375 0.000 2.072 258 E HA -0.064 4.286 4.350 0.000 0.000 0.190 258 E C 2.390 178.763 176.600 -0.377 0.000 0.982 258 E CA 0.930 57.176 56.400 -0.256 0.000 0.803 258 E CB -0.430 29.228 29.700 -0.071 0.000 0.755 258 E HN 0.630 nan 8.360 nan 0.000 0.453 259 C N 1.433 120.365 119.300 -0.613 0.000 2.413 259 C HA -0.190 4.271 4.460 0.000 0.000 0.277 259 C C 2.697 177.238 174.990 -0.748 0.000 1.228 259 C CA 1.453 60.079 59.018 -0.653 0.000 1.731 259 C CB -0.699 26.505 27.740 -0.893 0.000 2.042 259 C HN 0.504 nan 8.230 nan 0.000 0.468 260 E N -0.038 119.412 120.200 -1.250 0.000 2.110 260 E HA -0.159 4.191 4.350 0.000 0.000 0.193 260 E C 2.164 178.485 176.600 -0.465 0.000 0.988 260 E CA 1.297 57.129 56.400 -0.947 0.000 0.804 260 E CB -0.209 28.820 29.700 -1.117 0.000 0.745 260 E HN 0.698 nan 8.360 nan 0.000 0.458 261 A N 0.876 123.459 122.820 -0.395 0.000 1.930 261 A HA -0.142 4.178 4.320 0.000 0.000 0.217 261 A C 2.124 179.606 177.584 -0.169 0.000 1.175 261 A CA 1.144 53.043 52.037 -0.231 0.000 0.627 261 A CB -0.533 18.357 19.000 -0.183 0.000 0.815 261 A HN 0.324 nan 8.150 nan 0.000 0.443 262 I N -0.258 120.203 120.570 -0.182 0.000 2.179 262 I HA -0.277 3.893 4.170 0.000 0.000 0.242 262 I C 2.289 178.356 176.117 -0.083 0.000 1.088 262 I CA 1.365 62.598 61.300 -0.111 0.000 1.357 262 I CB -0.331 37.609 38.000 -0.099 0.000 1.051 262 I HN 0.310 nan 8.210 nan 0.000 0.409 263 I N 0.458 120.958 120.570 -0.116 0.000 2.208 263 I HA -0.283 3.887 4.170 0.000 0.000 0.245 263 I C 2.522 178.636 176.117 -0.005 0.000 1.097 263 I CA 1.268 62.536 61.300 -0.053 0.000 1.363 263 I CB -0.491 37.462 38.000 -0.079 0.000 1.051 263 I HN 0.268 nan 8.210 nan 0.000 0.413 264 E N 0.826 120.994 120.200 -0.054 0.000 2.130 264 E HA -0.236 4.114 4.350 0.000 0.000 0.196 264 E C 2.271 178.884 176.600 0.021 0.000 0.998 264 E CA 1.365 57.753 56.400 -0.019 0.000 0.806 264 E CB -0.233 29.430 29.700 -0.061 0.000 0.738 264 E HN 0.553 nan 8.360 nan 0.000 0.459 265 R N -0.093 120.406 120.500 -0.002 0.000 2.140 265 R HA 0.138 4.478 4.340 0.000 0.000 0.213 265 R C 2.586 178.899 176.300 0.021 0.000 1.059 265 R CA 0.173 56.277 56.100 0.008 0.000 1.000 265 R CB -0.041 30.251 30.300 -0.013 0.000 0.910 265 R HN 0.099 nan 8.270 nan 0.000 0.455 266 L N -0.509 120.729 121.223 0.026 0.000 2.093 266 L HA -0.182 4.158 4.340 0.000 0.000 0.208 266 L C 2.210 179.099 176.870 0.032 0.000 1.085 266 L CA 1.166 56.020 54.840 0.025 0.000 0.755 266 L CB -0.474 41.600 42.059 0.025 0.000 0.904 266 L HN 0.178 nan 8.230 nan 0.000 0.435 267 Y N 1.675 121.964 120.300 -0.019 0.000 2.114 267 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 267 Y C -0.414 175.487 175.900 0.001 0.000 1.165 267 Y CA 1.824 59.918 58.100 -0.009 0.000 1.148 267 Y CB -1.460 36.993 38.460 -0.012 0.000 0.972 267 Y HN 0.122 nan 8.280 nan 0.000 0.504 268 P HA -0.156 nan 4.420 nan 0.000 0.218 268 P C 1.038 178.263 177.300 -0.123 0.000 1.148 268 P CA 2.215 65.264 63.100 -0.085 0.000 0.822 268 P CB -0.065 31.640 31.700 0.010 0.000 0.784 269 E N -0.779 119.368 120.200 -0.089 0.000 2.072 269 E HA -0.153 4.197 4.350 0.000 0.000 0.191 269 E C 1.903 178.440 176.600 -0.104 0.000 0.985 269 E CA 0.700 57.057 56.400 -0.071 0.000 0.801 269 E CB -0.681 28.996 29.700 -0.038 0.000 0.750 269 E HN 0.113 nan 8.360 nan 0.000 0.452 270 L N 1.611 122.738 121.223 -0.160 0.000 2.056 270 L HA -0.154 4.186 4.340 0.000 0.000 0.207 270 L C 2.256 178.998 176.870 -0.215 0.000 1.078 270 L CA 1.859 56.601 54.840 -0.164 0.000 0.749 270 L CB -0.334 41.623 42.059 -0.171 0.000 0.901 270 L HN 0.064 nan 8.230 nan 0.000 0.433 271 E N -0.610 119.374 120.200 -0.360 0.000 2.077 271 E HA -0.258 4.092 4.350 0.000 0.000 0.193 271 E C 2.331 178.851 176.600 -0.133 0.000 0.989 271 E CA 1.197 57.426 56.400 -0.285 0.000 0.800 271 E CB -0.104 29.392 29.700 -0.340 0.000 0.746 271 E HN 0.463 nan 8.360 nan 0.000 0.452 272 R N 0.003 120.437 120.500 -0.110 0.000 2.073 272 R HA -0.082 4.258 4.340 0.000 0.000 0.234 272 R C 2.691 178.964 176.300 -0.046 0.000 1.134 272 R CA 1.433 57.497 56.100 -0.060 0.000 0.952 272 R CB -0.224 30.048 30.300 -0.046 0.000 0.850 272 R HN 0.148 nan 8.270 nan 0.000 0.433 273 R N 0.383 120.855 120.500 -0.048 0.000 2.066 273 R HA -0.127 4.213 4.340 0.000 0.000 0.232 273 R C 2.326 178.614 176.300 -0.020 0.000 1.131 273 R CA 1.120 57.205 56.100 -0.025 0.000 0.955 273 R CB -0.392 29.899 30.300 -0.016 0.000 0.851 273 R HN 0.116 nan 8.270 nan 0.000 0.432 274 L N 0.651 121.855 121.223 -0.031 0.000 2.056 274 L HA -0.050 4.290 4.340 0.000 0.000 0.207 274 L C 2.195 179.056 176.870 -0.015 0.000 1.078 274 L CA 1.930 56.760 54.840 -0.016 0.000 0.749 274 L CB -0.624 41.424 42.059 -0.019 0.000 0.901 274 L HN 0.104 nan 8.230 nan 0.000 0.433 275 A N -0.775 122.030 122.820 -0.024 0.000 1.978 275 A HA -0.224 4.096 4.320 0.000 0.000 0.220 275 A C 2.316 179.892 177.584 -0.013 0.000 1.170 275 A CA 1.753 53.780 52.037 -0.016 0.000 0.636 275 A CB -0.557 18.432 19.000 -0.017 0.000 0.810 275 A HN 0.484 nan 8.150 nan 0.000 0.448 276 K N -0.522 119.870 120.400 -0.014 0.000 2.148 276 K HA -0.080 4.240 4.320 0.000 0.000 0.204 276 K C 1.702 178.295 176.600 -0.012 0.000 1.050 276 K CA 1.686 57.966 56.287 -0.011 0.000 0.942 276 K CB -0.153 32.341 32.500 -0.010 0.000 0.724 276 K HN 0.608 nan 8.250 nan 0.000 0.446 277 V N -2.214 117.693 119.914 -0.012 0.000 3.605 277 V HA 0.254 4.374 4.120 0.000 0.000 0.284 277 V C 0.124 176.207 176.094 -0.018 0.000 1.386 277 V CA -0.013 62.277 62.300 -0.017 0.000 1.053 277 V CB 0.155 31.967 31.823 -0.018 0.000 0.857 277 V HN -0.011 nan 8.190 nan 0.000 0.436 278 K N 1.026 121.419 120.400 -0.012 0.000 2.987 278 K HA 0.485 4.805 4.320 0.000 0.000 0.224 278 K C -2.481 174.116 176.600 -0.004 0.000 1.209 278 K CA -1.053 55.229 56.287 -0.009 0.000 0.971 278 K CB 1.468 33.966 32.500 -0.004 0.000 1.252 278 K HN 0.087 nan 8.250 nan 0.000 0.580 279 P HA -0.158 nan 4.420 nan 0.000 0.218 279 P C 0.320 177.622 177.300 0.004 0.000 1.148 279 P CA 1.219 64.318 63.100 -0.002 0.000 0.822 279 P CB 0.156 31.854 31.700 -0.004 0.000 0.784 280 D N -0.488 119.914 120.400 0.004 0.000 2.363 280 D HA -0.095 4.545 4.640 0.000 0.000 0.226 280 D C 0.918 177.229 176.300 0.018 0.000 1.020 280 D CA 0.121 54.126 54.000 0.009 0.000 0.892 280 D CB -1.050 39.751 40.800 0.003 0.000 0.900 280 D HN 0.124 nan 8.370 nan 0.000 0.531 281 L N -1.300 119.935 121.223 0.020 0.000 4.179 281 L HA -0.242 4.098 4.340 0.000 0.000 0.418 281 L C -0.266 176.631 176.870 0.045 0.000 1.168 281 L CA 0.153 55.014 54.840 0.036 0.000 0.972 281 L CB -1.968 40.122 42.059 0.053 0.000 2.005 281 L HN 0.234 nan 8.230 nan 0.000 0.935 282 L N 1.845 123.084 121.223 0.027 0.000 2.331 282 L HA 0.572 4.912 4.340 0.000 0.000 0.278 282 L C 0.514 177.401 176.870 0.029 0.000 1.106 282 L CA -0.077 54.776 54.840 0.021 0.000 0.824 282 L CB 0.985 43.044 42.059 0.001 0.000 1.142 282 L HN 0.183 nan 8.230 nan 0.000 0.443 283 I N -0.605 119.990 120.570 0.042 0.000 3.343 283 I HA 0.706 4.876 4.170 0.000 0.000 0.315 283 I C 0.420 176.565 176.117 0.048 0.000 1.153 283 I CA -0.872 60.462 61.300 0.057 0.000 0.952 283 I CB 1.988 40.048 38.000 0.099 0.000 1.287 283 I HN 0.483 nan 8.210 nan 0.000 0.472 284 A N 0.762 123.617 122.820 0.058 0.000 1.942 284 A HA 0.475 4.795 4.320 0.000 0.000 0.209 284 A C 1.021 178.654 177.584 0.082 0.000 1.214 284 A CA 0.393 52.461 52.037 0.052 0.000 0.686 284 A CB 0.150 19.178 19.000 0.047 0.000 0.871 284 A HN 0.740 nan 8.150 nan 0.000 0.460 285 R N -1.047 119.528 120.500 0.125 0.000 2.710 285 R HA 0.492 4.832 4.340 0.000 0.000 0.270 285 R C -1.469 174.961 176.300 0.216 0.000 1.021 285 R CA -0.538 55.661 56.100 0.166 0.000 0.889 285 R CB 1.672 32.079 30.300 0.178 0.000 1.243 285 R HN 0.620 nan 8.270 nan 0.000 0.464 286 Q N -0.033 119.913 119.800 0.244 0.000 2.615 286 Q HA 0.875 5.215 4.340 0.000 0.000 0.298 286 Q C -0.786 175.325 176.000 0.184 0.000 1.023 286 Q CA -1.181 54.750 55.803 0.213 0.000 0.768 286 Q CB 2.800 31.637 28.738 0.166 0.000 1.500 286 Q HN 0.706 nan 8.270 nan 0.000 0.441 287 G N -0.491 108.276 108.800 -0.054 0.000 2.340 287 G HA2 0.486 4.446 3.960 0.000 0.000 0.299 287 G HA3 0.486 4.446 3.960 0.000 0.000 0.299 287 G C -1.810 172.724 174.900 -0.609 0.000 1.291 287 G CA -0.276 44.725 45.100 -0.165 0.000 0.841 287 G HN 0.566 nan 8.290 nan 0.000 0.500 288 V N -0.016 119.690 119.914 -0.348 0.000 3.007 288 V HA 0.778 4.898 4.120 0.000 0.000 0.311 288 V C -0.389 175.723 176.094 0.031 0.000 1.120 288 V CA -0.857 61.315 62.300 -0.214 0.000 0.980 288 V CB 2.137 33.934 31.823 -0.044 0.000 1.033 288 V HN 0.994 nan 8.190 nan 0.000 0.429 289 K N 2.925 123.373 120.400 0.082 0.000 2.371 289 K HA 0.809 5.129 4.320 0.000 0.000 0.251 289 K C -1.926 174.676 176.600 0.004 0.000 0.934 289 K CA -0.647 55.703 56.287 0.105 0.000 0.798 289 K CB 1.896 34.490 32.500 0.157 0.000 1.204 289 K HN 0.629 nan 8.250 nan 0.000 0.427 290 L N 3.391 124.556 121.223 -0.098 0.000 2.362 290 L HA 0.517 4.857 4.340 0.000 0.000 0.275 290 L C -0.541 175.984 176.870 -0.576 0.000 0.998 290 L CA -0.977 53.684 54.840 -0.300 0.000 0.820 290 L CB 2.050 43.906 42.059 -0.340 0.000 1.270 290 L HN 0.586 nan 8.230 nan 0.000 0.415 291 K N 2.324 122.431 120.400 -0.489 0.000 2.182 291 K HA 0.628 4.948 4.320 0.000 0.000 0.262 291 K C -1.185 175.084 176.600 -0.552 0.000 0.957 291 K CA -0.443 55.569 56.287 -0.459 0.000 0.842 291 K CB 1.707 34.114 32.500 -0.155 0.000 1.099 291 K HN 0.220 nan 8.250 nan 0.000 0.438 292 F N 0.712 120.678 119.950 0.028 0.000 2.450 292 F HA 0.095 4.622 4.527 0.000 0.000 0.328 292 F C 1.513 177.321 175.800 0.013 0.000 1.068 292 F CA -0.743 57.247 58.000 -0.016 0.000 1.007 292 F CB 0.799 39.762 39.000 -0.063 0.000 1.251 292 F HN 0.631 nan 8.300 nan 0.000 0.492 293 D N -0.935 119.568 120.400 0.172 0.000 2.384 293 D HA -0.172 4.468 4.640 0.000 0.000 0.222 293 D C 0.645 176.833 176.300 -0.186 0.000 0.976 293 D CA 0.901 54.926 54.000 0.041 0.000 0.915 293 D CB -0.713 40.098 40.800 0.019 0.000 0.896 293 D HN 0.547 nan 8.370 nan 0.000 0.523 294 D N -0.809 119.504 120.400 -0.144 0.000 2.402 294 D HA 0.012 4.652 4.640 0.000 0.000 0.216 294 D C 0.478 176.602 176.300 -0.293 0.000 1.128 294 D CA -0.876 52.895 54.000 -0.382 0.000 0.833 294 D CB -1.149 39.542 40.800 -0.183 0.000 0.971 294 D HN 0.402 nan 8.370 nan 0.000 0.503 295 F N -0.994 118.998 119.950 0.071 0.000 2.699 295 F HA -0.287 4.240 4.527 0.000 0.000 0.343 295 F C 0.647 176.484 175.800 0.061 0.000 0.633 295 F CA 0.028 58.057 58.000 0.048 0.000 1.365 295 F CB -1.487 37.530 39.000 0.027 0.000 1.795 295 F HN 0.065 nan 8.300 nan 0.000 0.304 296 Q N 1.250 121.206 119.800 0.261 0.000 2.199 296 Q HA 0.578 4.918 4.340 0.000 0.000 0.232 296 Q C 0.020 176.172 176.000 0.254 0.000 0.969 296 Q CA -0.383 55.559 55.803 0.232 0.000 0.925 296 Q CB 1.934 30.797 28.738 0.209 0.000 1.198 296 Q HN 0.497 nan 8.270 nan 0.000 0.494 297 Q N -0.959 118.954 119.800 0.187 0.000 2.511 297 Q HA 0.682 5.022 4.340 0.000 0.000 0.289 297 Q C -1.431 174.641 176.000 0.120 0.000 1.021 297 Q CA -0.866 54.961 55.803 0.039 0.000 0.785 297 Q CB 2.270 30.985 28.738 -0.038 0.000 1.472 297 Q HN 0.461 nan 8.270 nan 0.000 0.411 298 T N 0.453 115.037 114.554 0.050 0.000 2.912 298 T HA 0.599 4.949 4.350 0.000 0.000 0.299 298 T C -1.537 173.206 174.700 0.071 0.000 1.052 298 T CA -0.123 62.047 62.100 0.117 0.000 0.996 298 T CB 1.992 71.002 68.868 0.236 0.000 1.070 298 T HN 0.749 nan 8.240 nan 0.000 0.465 299 T N 2.797 117.401 114.554 0.084 0.000 2.861 299 T HA 0.699 5.049 4.350 0.000 0.000 0.287 299 T C -1.308 173.467 174.700 0.126 0.000 1.003 299 T CA -0.602 61.575 62.100 0.129 0.000 0.977 299 T CB 1.880 70.831 68.868 0.137 0.000 0.996 299 T HN 0.532 nan 8.240 nan 0.000 0.448 300 Q N 2.461 122.346 119.800 0.142 0.000 2.292 300 Q HA 0.564 4.904 4.340 0.000 0.000 0.270 300 Q C -1.239 174.826 176.000 0.109 0.000 1.024 300 Q CA -0.358 55.499 55.803 0.091 0.000 0.768 300 Q CB 1.656 30.417 28.738 0.038 0.000 1.250 300 Q HN 0.841 nan 8.270 nan 0.000 0.447 301 E N 2.133 122.422 120.200 0.148 0.000 2.383 301 E HA 0.507 4.857 4.350 0.000 0.000 0.275 301 E C -1.401 175.372 176.600 0.288 0.000 0.918 301 E CA -0.719 55.826 56.400 0.242 0.000 0.764 301 E CB 2.117 31.986 29.700 0.281 0.000 1.252 301 E HN 0.870 nan 8.360 nan 0.000 0.449 302 H N -2.619 116.524 119.070 0.121 0.000 2.967 302 H HA 0.410 4.966 4.556 0.000 0.000 0.318 302 H C -1.017 174.427 175.328 0.193 0.000 1.375 302 H CA -1.153 54.976 56.048 0.135 0.000 1.132 302 H CB 0.570 30.404 29.762 0.119 0.000 1.848 302 H HN 0.184 nan 8.280 nan 0.000 0.524 303 V N 1.898 121.847 119.914 0.058 0.000 2.617 303 V HA -0.069 4.051 4.120 0.000 0.000 0.304 303 V C -0.516 175.514 176.094 -0.107 0.000 1.040 303 V CA 0.869 63.160 62.300 -0.015 0.000 1.149 303 V CB -0.006 31.834 31.823 0.027 0.000 0.914 303 V HN 0.621 nan 8.190 nan 0.000 0.487 304 W N 7.935 129.072 121.300 -0.273 0.000 3.818 304 W HA 0.274 4.934 4.660 0.000 0.000 0.283 304 W C -2.391 174.075 176.519 -0.088 0.000 1.265 304 W CA -1.139 56.068 57.345 -0.230 0.000 1.226 304 W CB 2.564 31.869 29.460 -0.257 0.000 1.281 304 W HN 0.407 nan 8.180 nan 0.000 0.539 305 P HA 0.013 nan 4.420 nan 0.000 0.245 305 P C -0.130 177.141 177.300 -0.048 0.000 1.203 305 P CA 0.814 63.804 63.100 -0.182 0.000 0.792 305 P CB 0.971 32.504 31.700 -0.279 0.000 0.997 306 R N -1.363 119.172 120.500 0.058 0.000 2.739 306 R HA 0.535 4.875 4.340 0.000 0.000 0.271 306 R C -1.063 175.423 176.300 0.310 0.000 1.010 306 R CA -1.269 54.921 56.100 0.149 0.000 0.897 306 R CB 0.326 30.689 30.300 0.105 0.000 1.236 306 R HN -0.214 nan 8.270 nan 0.000 0.466 307 L N 2.008 123.373 121.223 0.237 0.000 2.525 307 L HA 0.250 4.590 4.340 0.000 0.000 0.278 307 L C -0.651 176.445 176.870 0.376 0.000 1.218 307 L CA 1.046 56.053 54.840 0.279 0.000 0.878 307 L CB 0.204 42.365 42.059 0.171 0.000 1.127 307 L HN 0.836 nan 8.230 nan 0.000 0.492 308 N N 3.847 122.782 118.700 0.392 0.000 2.537 308 N HA 0.069 4.809 4.740 0.000 0.000 0.281 308 N C -0.101 175.385 175.510 -0.040 0.000 1.097 308 N CA -0.421 52.778 53.050 0.248 0.000 0.964 308 N CB 1.322 40.028 38.487 0.365 0.000 1.588 308 N HN 0.848 nan 8.380 nan 0.000 0.511 309 K N 2.863 122.955 120.400 -0.514 0.000 2.062 309 K HA 0.042 4.362 4.320 0.000 0.000 0.205 309 K C 1.729 178.130 176.600 -0.332 0.000 1.051 309 K CA 1.581 57.382 56.287 -0.810 0.000 0.941 309 K CB -0.041 31.653 32.500 -1.343 0.000 0.719 309 K HN 0.538 nan 8.250 nan 0.000 0.440 310 A N 1.380 124.067 122.820 -0.221 0.000 1.883 310 A HA -0.250 4.070 4.320 0.000 0.000 0.217 310 A C 1.857 179.348 177.584 -0.154 0.000 1.186 310 A CA 2.257 54.218 52.037 -0.127 0.000 0.624 310 A CB -0.930 18.040 19.000 -0.050 0.000 0.822 310 A HN 0.621 nan 8.150 nan 0.000 0.444 311 D N -0.640 119.625 120.400 -0.226 0.000 2.178 311 D HA -0.088 4.552 4.640 0.000 0.000 0.202 311 D C 1.804 177.910 176.300 -0.323 0.000 0.974 311 D CA 0.995 54.728 54.000 -0.444 0.000 0.841 311 D CB -0.152 39.987 40.800 -1.103 0.000 0.953 311 D HN 0.436 nan 8.370 nan 0.000 0.478 312 L N 0.013 121.110 121.223 -0.210 0.000 2.056 312 L HA -0.092 4.248 4.340 0.000 0.000 0.207 312 L C 2.439 179.270 176.870 -0.065 0.000 1.078 312 L CA 0.676 55.447 54.840 -0.115 0.000 0.749 312 L CB -0.282 41.761 42.059 -0.026 0.000 0.901 312 L HN 0.192 nan 8.230 nan 0.000 0.433 313 I N -0.329 120.210 120.570 -0.052 0.000 2.226 313 I HA -0.277 3.893 4.170 0.000 0.000 0.245 313 I C 2.770 178.912 176.117 0.042 0.000 1.100 313 I CA 1.120 62.460 61.300 0.067 0.000 1.374 313 I CB -0.414 37.623 38.000 0.062 0.000 1.057 313 I HN 0.199 nan 8.210 nan 0.000 0.413 314 A N 0.353 123.131 122.820 -0.070 0.000 1.902 314 A HA -0.204 4.116 4.320 0.000 0.000 0.217 314 A C 2.379 179.868 177.584 -0.158 0.000 1.181 314 A CA 2.445 54.408 52.037 -0.124 0.000 0.623 314 A CB -1.077 17.834 19.000 -0.148 0.000 0.818 314 A HN 0.378 nan 8.150 nan 0.000 0.443 315 T N 0.377 114.822 114.554 -0.182 0.000 2.708 315 T HA -0.043 4.307 4.350 0.000 0.000 0.266 315 T C 2.258 176.911 174.700 -0.078 0.000 1.037 315 T CA 1.687 63.675 62.100 -0.186 0.000 1.146 315 T CB -0.547 68.183 68.868 -0.229 0.000 0.865 315 T HN 0.618 nan 8.240 nan 0.000 0.435 316 A N 1.646 124.473 122.820 0.011 0.000 1.892 316 A HA -0.201 4.120 4.320 0.000 0.000 0.218 316 A C 2.281 179.909 177.584 0.072 0.000 1.188 316 A CA 2.224 54.357 52.037 0.159 0.000 0.631 316 A CB -0.658 18.544 19.000 0.336 0.000 0.822 316 A HN 0.430 nan 8.150 nan 0.000 0.447 317 R N -0.394 119.950 120.500 -0.259 0.000 2.073 317 R HA -0.140 4.200 4.340 0.000 0.000 0.234 317 R C 2.271 178.351 176.300 -0.368 0.000 1.134 317 R CA 1.994 57.579 56.100 -0.859 0.000 0.952 317 R CB -0.269 29.479 30.300 -0.919 0.000 0.850 317 R HN 0.547 nan 8.270 nan 0.000 0.433 318 K N -0.884 119.389 120.400 -0.213 0.000 2.009 318 K HA -0.122 4.198 4.320 0.000 0.000 0.210 318 K C 1.874 178.456 176.600 -0.030 0.000 1.049 318 K CA 2.154 58.370 56.287 -0.118 0.000 0.929 318 K CB -0.089 32.343 32.500 -0.113 0.000 0.714 318 K HN 0.219 nan 8.250 nan 0.000 0.440 319 T N 0.549 115.114 114.554 0.018 0.000 2.684 319 T HA -0.218 4.132 4.350 0.000 0.000 0.267 319 T C 1.224 176.029 174.700 0.175 0.000 1.036 319 T CA 1.356 63.513 62.100 0.094 0.000 1.148 319 T CB -0.412 68.528 68.868 0.121 0.000 0.863 319 T HN 0.456 nan 8.240 nan 0.000 0.436 320 W N 2.385 123.704 121.300 0.032 0.000 2.318 320 W HA -0.191 4.469 4.660 0.000 0.000 0.313 320 W C 1.437 177.967 176.519 0.017 0.000 1.221 320 W CA 1.730 59.132 57.345 0.094 0.000 1.266 320 W CB -0.330 29.227 29.460 0.162 0.000 1.150 320 W HN 0.271 nan 8.180 nan 0.000 0.496 321 D N -0.342 120.152 120.400 0.156 0.000 2.162 321 D HA -0.108 4.532 4.640 0.000 0.000 0.203 321 D C 1.965 178.246 176.300 -0.032 0.000 0.967 321 D CA 1.379 55.413 54.000 0.058 0.000 0.840 321 D CB -0.357 40.443 40.800 0.001 0.000 0.972 321 D HN 0.369 nan 8.370 nan 0.000 0.482 322 E N -0.294 119.889 120.200 -0.030 0.000 2.190 322 E HA 0.059 4.409 4.350 0.000 0.000 0.191 322 E C 1.818 178.373 176.600 -0.075 0.000 0.978 322 E CA 0.398 56.770 56.400 -0.047 0.000 0.839 322 E CB 0.470 30.151 29.700 -0.031 0.000 0.787 322 E HN -0.032 nan 8.360 nan 0.000 0.473 323 R N -0.086 120.371 120.500 -0.072 0.000 2.307 323 R HA 0.157 4.497 4.340 0.000 0.000 0.200 323 R C 1.971 178.077 176.300 -0.323 0.000 0.893 323 R CA 0.121 56.155 56.100 -0.111 0.000 1.042 323 R CB 0.038 30.360 30.300 0.037 0.000 1.059 323 R HN 0.043 nan 8.270 nan 0.000 0.530 324 R N 0.800 121.081 120.500 -0.365 0.000 2.092 324 R HA -0.074 4.266 4.340 0.000 0.000 0.231 324 R C 0.720 176.643 176.300 -0.627 0.000 1.119 324 R CA 1.470 57.190 56.100 -0.633 0.000 0.970 324 R CB -0.178 29.687 30.300 -0.725 0.000 0.864 324 R HN 0.268 nan 8.270 nan 0.000 0.440 325 G N -0.754 107.805 108.800 -0.401 0.000 2.273 325 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 325 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 325 G C 0.748 175.495 174.900 -0.255 0.000 1.047 325 G CA 0.577 45.499 45.100 -0.297 0.000 0.869 325 G HN 0.901 nan 8.290 nan 0.000 0.502 326 G N -1.597 107.060 108.800 -0.238 0.000 2.184 326 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 326 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 326 G C 0.665 175.492 174.900 -0.123 0.000 0.975 326 G CA 1.206 46.217 45.100 -0.149 0.000 0.642 326 G HN 1.079 nan 8.290 nan 0.000 0.536 327 R N 0.587 120.957 120.500 -0.216 0.000 2.615 327 R HA 0.484 4.824 4.340 0.000 0.000 0.270 327 R C 1.216 177.477 176.300 -0.064 0.000 1.081 327 R CA 0.073 56.096 56.100 -0.128 0.000 1.154 327 R CB 0.379 30.551 30.300 -0.213 0.000 1.063 327 R HN 0.296 nan 8.270 nan 0.000 0.519 328 G N 0.404 109.198 108.800 -0.011 0.000 2.491 328 G HA2 0.295 4.255 3.960 0.000 0.000 0.242 328 G HA3 0.295 4.255 3.960 0.000 0.000 0.242 328 G C -0.617 174.244 174.900 -0.065 0.000 1.266 328 G CA -0.486 44.458 45.100 -0.261 0.000 0.844 328 G HN 0.266 nan 8.290 nan 0.000 0.571 329 V N 2.981 122.830 119.914 -0.109 0.000 2.417 329 V HA 0.361 4.481 4.120 0.000 0.000 0.291 329 V C 0.855 176.940 176.094 -0.016 0.000 1.024 329 V CA -0.651 61.648 62.300 -0.003 0.000 0.861 329 V CB 1.622 33.514 31.823 0.115 0.000 0.985 329 V HN 0.894 nan 8.190 nan 0.000 0.436 330 R N 3.766 124.251 120.500 -0.025 0.000 2.365 330 R HA 0.435 4.775 4.340 0.000 0.000 0.223 330 R C -0.276 176.018 176.300 -0.010 0.000 0.899 330 R CA 0.100 56.201 56.100 0.002 0.000 1.059 330 R CB 0.846 31.170 30.300 0.041 0.000 1.086 330 R HN 0.549 nan 8.270 nan 0.000 0.522 331 L N -0.122 121.077 121.223 -0.039 0.000 2.556 331 L HA 0.465 4.805 4.340 0.000 0.000 0.257 331 L C -1.776 175.075 176.870 -0.033 0.000 0.955 331 L CA -0.875 53.947 54.840 -0.030 0.000 0.850 331 L CB 2.486 44.522 42.059 -0.039 0.000 1.398 331 L HN -0.315 nan 8.230 nan 0.000 0.412 332 V N 2.555 122.465 119.914 -0.006 0.000 2.656 332 V HA 0.905 5.025 4.120 0.000 0.000 0.307 332 V C 0.156 176.259 176.094 0.015 0.000 1.051 332 V CA -0.100 62.206 62.300 0.011 0.000 0.893 332 V CB 1.711 33.548 31.823 0.023 0.000 0.999 332 V HN 0.904 nan 8.190 nan 0.000 0.426 333 G N 3.698 112.516 108.800 0.030 0.000 2.617 333 G HA2 0.770 4.730 3.960 0.000 0.000 0.306 333 G HA3 0.770 4.730 3.960 0.000 0.000 0.306 333 G C -1.467 173.450 174.900 0.028 0.000 1.360 333 G CA -0.588 44.548 45.100 0.059 0.000 0.983 333 G HN 0.574 nan 8.290 nan 0.000 0.496 334 L N 1.483 122.715 121.223 0.016 0.000 2.342 334 L HA 0.770 5.110 4.340 0.000 0.000 0.271 334 L C -0.267 176.586 176.870 -0.029 0.000 1.008 334 L CA -1.186 53.598 54.840 -0.093 0.000 0.818 334 L CB 2.544 44.598 42.059 -0.008 0.000 1.296 334 L HN 0.905 nan 8.230 nan 0.000 0.427 335 H N -0.351 118.763 119.070 0.074 0.000 3.014 335 H HA 0.735 5.291 4.556 0.000 0.000 0.337 335 H C -1.222 174.174 175.328 0.113 0.000 1.320 335 H CA -1.137 54.960 56.048 0.082 0.000 1.128 335 H CB 1.364 31.169 29.762 0.072 0.000 1.862 335 H HN 0.385 nan 8.280 nan 0.000 0.536 336 V N -1.676 118.424 119.914 0.310 0.000 3.040 336 V HA 0.866 4.986 4.120 0.000 0.000 0.312 336 V C -0.671 175.586 176.094 0.271 0.000 1.115 336 V CA -0.653 61.799 62.300 0.253 0.000 0.998 336 V CB 1.998 33.919 31.823 0.163 0.000 1.042 336 V HN 0.987 nan 8.190 nan 0.000 0.433 337 T N 4.286 118.971 114.554 0.219 0.000 2.807 337 T HA 0.631 4.981 4.350 0.000 0.000 0.279 337 T C -0.213 174.520 174.700 0.054 0.000 0.993 337 T CA -0.386 61.779 62.100 0.109 0.000 0.970 337 T CB 1.181 70.137 68.868 0.146 0.000 0.950 337 T HN 0.697 nan 8.240 nan 0.000 0.441 338 L N 2.984 124.208 121.223 0.002 0.000 2.436 338 L HA 0.398 4.738 4.340 0.000 0.000 0.265 338 L C 0.425 177.301 176.870 0.011 0.000 1.168 338 L CA -0.881 53.968 54.840 0.014 0.000 0.815 338 L CB 0.266 42.328 42.059 0.006 0.000 1.109 338 L HN 0.428 nan 8.230 nan 0.000 0.462 339 L N 1.699 122.930 121.223 0.013 0.000 2.485 339 L HA 0.010 4.351 4.340 0.000 0.000 0.275 339 L C 0.244 177.123 176.870 0.015 0.000 1.207 339 L CA -0.089 54.758 54.840 0.012 0.000 0.855 339 L CB -0.040 42.022 42.059 0.004 0.000 1.114 339 L HN 0.519 nan 8.230 nan 0.000 0.485 340 D N 3.216 123.630 120.400 0.022 0.000 2.362 340 D HA 0.193 4.833 4.640 0.000 0.000 0.242 340 D C -1.872 174.443 176.300 0.026 0.000 1.132 340 D CA -0.772 53.253 54.000 0.040 0.000 0.907 340 D CB 0.460 41.278 40.800 0.031 0.000 1.195 340 D HN 0.300 nan 8.370 nan 0.000 0.429 341 P HA 0.056 nan 4.420 nan 0.000 0.272 341 P C -0.213 177.094 177.300 0.012 0.000 1.230 341 P CA -0.431 62.676 63.100 0.011 0.000 0.788 341 P CB 0.495 32.205 31.700 0.016 0.000 0.949 342 Q N 0.978 120.780 119.800 0.004 0.000 2.364 342 Q HA 0.169 4.509 4.340 0.000 0.000 0.267 342 Q C 0.070 176.074 176.000 0.008 0.000 0.999 342 Q CA 0.458 56.263 55.803 0.004 0.000 0.886 342 Q CB 0.244 28.982 28.738 -0.000 0.000 1.243 342 Q HN 0.484 nan 8.270 nan 0.000 0.415 343 M N 2.581 122.186 119.600 0.008 0.000 2.105 343 M HA 0.132 4.612 4.480 0.000 0.000 0.350 343 M C 0.572 176.875 176.300 0.006 0.000 1.308 343 M CA 0.450 55.755 55.300 0.009 0.000 1.108 343 M CB 0.572 33.178 32.600 0.009 0.000 1.622 343 M HN 0.508 nan 8.290 nan 0.000 0.468 344 E N 0.740 120.943 120.200 0.006 0.000 2.606 344 E HA 0.095 4.445 4.350 0.000 0.000 0.224 344 E C -0.078 176.524 176.600 0.004 0.000 0.930 344 E CA -0.166 56.237 56.400 0.004 0.000 1.125 344 E CB 0.928 30.629 29.700 0.002 0.000 1.123 344 E HN 0.342 nan 8.360 nan 0.000 0.522 345 R N 2.288 122.791 120.500 0.005 0.000 2.215 345 R HA 0.158 4.498 4.340 0.000 0.000 0.337 345 R C -0.888 175.415 176.300 0.005 0.000 1.010 345 R CA -0.496 55.607 56.100 0.005 0.000 0.871 345 R CB 0.393 30.696 30.300 0.006 0.000 1.134 345 R HN -0.164 nan 8.270 nan 0.000 0.477 346 Q N 4.713 124.515 119.800 0.004 0.000 2.278 346 Q HA 0.348 4.688 4.340 0.000 0.000 0.257 346 Q C -0.941 175.061 176.000 0.004 0.000 0.928 346 Q CA -0.298 55.507 55.803 0.004 0.000 0.932 346 Q CB 0.920 29.660 28.738 0.003 0.000 1.221 346 Q HN 0.714 nan 8.270 nan 0.000 0.434 347 L N 3.177 124.403 121.223 0.004 0.000 2.475 347 L HA 0.534 4.874 4.340 0.000 0.000 0.253 347 L C 0.218 177.090 176.870 0.003 0.000 1.198 347 L CA -0.903 53.939 54.840 0.004 0.000 0.814 347 L CB 0.760 42.821 42.059 0.004 0.000 1.134 347 L HN 0.617 nan 8.230 nan 0.000 0.478 348 V N -1.032 118.884 119.914 0.003 0.000 3.103 348 V HA 0.343 4.463 4.120 0.000 0.000 0.318 348 V C 0.633 176.728 176.094 0.003 0.000 1.114 348 V CA -0.834 61.467 62.300 0.003 0.000 1.020 348 V CB 1.751 33.575 31.823 0.002 0.000 1.085 348 V HN 0.680 nan 8.190 nan 0.000 0.446 349 L N 1.327 122.552 121.223 0.002 0.000 2.395 349 L HA 0.325 4.665 4.340 0.000 0.000 0.218 349 L C 1.784 178.655 176.870 0.002 0.000 1.130 349 L CA 1.195 56.036 54.840 0.002 0.000 0.826 349 L CB -0.534 41.526 42.059 0.002 0.000 0.941 349 L HN 1.284 nan 8.230 nan 0.000 0.451 350 G N 0.881 109.682 108.800 0.002 0.000 2.289 350 G HA2 -0.245 3.715 3.960 0.000 0.000 0.280 350 G HA3 -0.245 3.715 3.960 0.000 0.000 0.280 350 G C 0.174 175.075 174.900 0.002 0.000 1.089 350 G CA -0.194 44.908 45.100 0.002 0.000 0.939 350 G HN 0.173 nan 8.290 nan 0.000 0.499 351 L N 0.000 121.224 121.223 0.002 0.000 2.949 351 L HA 0.000 4.340 4.340 0.000 0.000 0.249 351 L CA 0.000 54.841 54.840 0.001 0.000 0.813 351 L CB 0.000 42.060 42.059 0.001 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502