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 2ql7_1_B DATA FIRST_RESID 212 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 212 K HA 0.000 nan 4.320 nan 0.000 0.191 212 K C 0.000 176.610 176.600 0.016 0.000 0.988 212 K CA 0.000 56.295 56.287 0.013 0.000 0.838 212 K CB 0.000 32.509 32.500 0.015 0.000 1.064 213 I N 1.833 122.415 120.570 0.020 0.000 2.545 213 I HA 0.360 4.531 4.170 0.002 0.000 0.292 213 I C -2.294 173.844 176.117 0.035 0.000 1.040 213 I CA -2.391 58.925 61.300 0.025 0.000 1.068 213 I CB 1.145 39.159 38.000 0.023 0.000 1.251 213 I HN 0.443 nan 8.210 nan 0.000 0.424 214 P HA 0.077 nan 4.420 nan 0.000 0.268 214 P C 1.161 178.505 177.300 0.073 0.000 1.204 214 P CA -0.327 62.803 63.100 0.050 0.000 0.768 214 P CB 0.723 32.454 31.700 0.051 0.000 0.842 215 V N 0.044 120.001 119.914 0.072 0.000 2.867 215 V HA -0.126 3.996 4.120 0.002 0.000 0.260 215 V C 1.179 177.372 176.094 0.166 0.000 1.099 215 V CA 1.518 63.879 62.300 0.102 0.000 1.122 215 V CB -0.779 31.089 31.823 0.076 0.000 0.708 215 V HN 0.378 nan 8.190 nan 0.000 0.490 216 E N 0.946 121.224 120.200 0.131 0.000 2.472 216 E HA 0.412 4.764 4.350 0.002 0.000 0.196 216 E C 1.215 177.981 176.600 0.277 0.000 1.033 216 E CA 0.620 57.103 56.400 0.138 0.000 0.886 216 E CB 0.462 30.179 29.700 0.028 0.000 0.944 216 E HN 0.775 nan 8.360 nan 0.000 0.492 217 A N 1.500 124.449 122.820 0.215 0.000 2.406 217 A HA 0.077 4.398 4.320 0.002 0.000 0.243 217 A C 0.335 178.028 177.584 0.181 0.000 1.082 217 A CA 0.158 52.297 52.037 0.171 0.000 0.786 217 A CB 0.123 19.176 19.000 0.088 0.000 1.029 217 A HN 0.273 nan 8.150 nan 0.000 0.495 218 D N -1.659 118.793 120.400 0.086 0.000 2.870 218 D HA -0.158 4.483 4.640 0.002 0.000 0.228 218 D C -0.829 175.389 176.300 -0.138 0.000 1.147 218 D CA 1.329 55.309 54.000 -0.033 0.000 0.757 218 D CB -1.579 39.162 40.800 -0.099 0.000 1.091 218 D HN 0.386 nan 8.370 nan 0.000 0.429 219 F N 0.190 120.081 119.950 -0.098 0.000 2.480 219 F HA 0.624 5.152 4.527 0.001 0.000 0.329 219 F C 0.480 176.112 175.800 -0.281 0.000 1.091 219 F CA -0.836 57.028 58.000 -0.227 0.000 0.972 219 F CB 1.761 40.625 39.000 -0.227 0.000 1.150 219 F HN -0.095 nan 8.300 nan 0.000 0.467 220 L N 3.908 124.984 121.223 -0.245 0.000 2.438 220 L HA 0.598 4.939 4.340 0.002 0.000 0.270 220 L C -1.900 174.749 176.870 -0.368 0.000 0.972 220 L CA -0.364 54.359 54.840 -0.195 0.000 0.831 220 L CB 1.054 43.064 42.059 -0.082 0.000 1.273 220 L HN 0.422 nan 8.230 nan 0.000 0.405 221 F N 4.104 124.102 119.950 0.080 0.000 2.444 221 F HA 0.687 5.215 4.527 0.002 0.000 0.342 221 F C 0.434 176.222 175.800 -0.021 0.000 1.121 221 F CA -0.557 57.422 58.000 -0.036 0.000 0.997 221 F CB 2.097 41.079 39.000 -0.031 0.000 1.130 221 F HN 0.496 nan 8.300 nan 0.000 0.454 222 A N 4.362 127.228 122.820 0.077 0.000 2.399 222 A HA 0.595 4.917 4.320 0.002 0.000 0.327 222 A C -1.430 176.137 177.584 -0.027 0.000 1.367 222 A CA -0.449 51.672 52.037 0.141 0.000 0.842 222 A CB -0.439 18.723 19.000 0.269 0.000 1.142 222 A HN 0.664 nan 8.150 nan 0.000 0.495 223 Y N 1.191 121.444 120.300 -0.079 0.000 2.301 223 Y HA 0.223 4.774 4.550 0.002 0.000 0.325 223 Y C 1.900 177.351 175.900 -0.748 0.000 1.203 223 Y CA 0.635 58.565 58.100 -0.284 0.000 1.255 223 Y CB 1.475 39.829 38.460 -0.176 0.000 1.232 223 Y HN 0.770 nan 8.280 nan 0.000 0.501 224 S N -0.490 114.718 115.700 -0.820 0.000 2.447 224 S HA -0.019 4.452 4.470 0.002 0.000 0.233 224 S C 0.688 175.031 174.600 -0.428 0.000 1.006 224 S CA 0.982 58.498 58.200 -1.140 0.000 0.957 224 S CB -0.063 62.806 63.200 -0.551 0.000 0.773 224 S HN 0.694 nan 8.310 nan 0.000 0.507 225 T N 0.571 114.981 114.554 -0.239 0.000 2.792 225 T HA 0.532 4.883 4.350 0.002 0.000 0.303 225 T C -0.777 173.835 174.700 -0.147 0.000 1.310 225 T CA -0.345 61.663 62.100 -0.154 0.000 1.007 225 T CB 1.430 70.217 68.868 -0.134 0.000 1.335 225 T HN 0.452 nan 8.240 nan 0.000 0.504 226 V N 1.128 120.946 119.914 -0.161 0.000 3.003 226 V HA 0.617 4.739 4.120 0.002 0.000 0.305 226 V C -2.480 173.554 176.094 -0.101 0.000 1.078 226 V CA -1.889 60.313 62.300 -0.164 0.000 1.083 226 V CB -0.350 31.349 31.823 -0.207 0.000 1.039 226 V HN 0.735 nan 8.190 nan 0.000 0.481 227 P HA 0.278 nan 4.420 nan 0.000 0.264 227 P C 0.992 178.298 177.300 0.010 0.000 1.183 227 P CA 1.742 64.769 63.100 -0.123 0.000 0.763 227 P CB 0.563 32.173 31.700 -0.151 0.000 0.807 228 G N 0.668 109.419 108.800 -0.082 0.000 2.225 228 G HA2 -0.267 3.695 3.960 0.002 0.000 0.254 228 G HA3 -0.267 3.695 3.960 0.002 0.000 0.254 228 G C -0.112 174.617 174.900 -0.286 0.000 0.988 228 G CA -0.207 44.795 45.100 -0.164 0.000 0.625 228 G HN 0.443 nan 8.290 nan 0.000 0.527 229 Y N -0.721 119.437 120.300 -0.237 0.000 2.545 229 Y HA 0.737 5.288 4.550 0.002 0.000 0.324 229 Y C 0.862 176.547 175.900 -0.358 0.000 1.220 229 Y CA -1.345 56.599 58.100 -0.260 0.000 1.290 229 Y CB 0.488 38.864 38.460 -0.139 0.000 1.355 229 Y HN 0.112 nan 8.280 nan 0.000 0.516 230 Y N -0.334 119.853 120.300 -0.188 0.000 2.295 230 Y HA 0.389 4.940 4.550 0.003 0.000 0.331 230 Y C 0.369 175.873 175.900 -0.660 0.000 1.311 230 Y CA -0.209 57.555 58.100 -0.560 0.000 1.430 230 Y CB 1.086 38.940 38.460 -1.011 0.000 1.339 230 Y HN 0.345 nan 8.280 nan 0.000 0.552 231 S N 0.798 116.104 115.700 -0.657 0.000 2.672 231 S HA 0.420 4.891 4.470 0.002 0.000 0.291 231 S C -1.740 172.358 174.600 -0.836 0.000 1.145 231 S CA -0.769 57.077 58.200 -0.591 0.000 1.013 231 S CB 0.119 63.141 63.200 -0.297 0.000 1.017 231 S HN 0.516 nan 8.310 nan 0.000 0.487 232 W N 3.533 124.507 121.300 -0.543 0.000 2.316 232 W HA 0.645 5.306 4.660 0.003 0.000 0.321 232 W C 0.696 176.774 176.519 -0.734 0.000 1.203 232 W CA -0.767 56.079 57.345 -0.832 0.000 1.214 232 W CB 0.642 29.151 29.460 -1.584 0.000 1.169 232 W HN 0.532 nan 8.180 nan 0.000 0.561 233 R N 1.765 122.137 120.500 -0.213 0.000 2.575 233 R HA 0.470 4.811 4.340 0.002 0.000 0.293 233 R C -1.022 175.293 176.300 0.025 0.000 0.983 233 R CA -0.629 55.416 56.100 -0.091 0.000 0.887 233 R CB 1.877 32.156 30.300 -0.035 0.000 1.184 233 R HN 0.433 nan 8.270 nan 0.000 0.445 234 S N 4.726 120.495 115.700 0.114 0.000 2.422 234 S HA 0.326 4.797 4.470 0.002 0.000 0.298 234 S C -1.823 172.854 174.600 0.128 0.000 1.118 234 S CA -1.787 56.518 58.200 0.174 0.000 1.083 234 S CB 1.431 64.799 63.200 0.281 0.000 0.971 234 S HN 0.574 nan 8.310 nan 0.000 0.478 235 P HA -0.019 nan 4.420 nan 0.000 0.217 235 P C 1.177 178.526 177.300 0.082 0.000 1.148 235 P CA 1.182 64.332 63.100 0.083 0.000 0.828 235 P CB 0.054 31.800 31.700 0.076 0.000 0.783 236 G N -1.975 106.882 108.800 0.095 0.000 2.921 236 G HA2 -0.001 3.960 3.960 0.002 0.000 0.213 236 G HA3 -0.001 3.960 3.960 0.002 0.000 0.213 236 G C 1.531 176.490 174.900 0.098 0.000 1.143 236 G CA 0.036 45.188 45.100 0.086 0.000 0.764 236 G HN 0.180 nan 8.290 nan 0.000 0.542 237 R N -1.059 119.518 120.500 0.129 0.000 2.453 237 R HA 0.403 4.744 4.340 0.002 0.000 0.233 237 R C 0.953 177.343 176.300 0.150 0.000 0.895 237 R CA 0.569 56.758 56.100 0.148 0.000 1.028 237 R CB 1.121 31.542 30.300 0.202 0.000 1.255 237 R HN 0.383 nan 8.270 nan 0.000 0.571 238 G N 0.673 109.558 108.800 0.141 0.000 2.603 238 G HA2 -0.239 3.722 3.960 0.002 0.000 0.686 238 G HA3 -0.239 3.722 3.960 0.002 0.000 0.686 238 G C -0.466 174.522 174.900 0.147 0.000 1.286 238 G CA -0.454 44.718 45.100 0.120 0.000 0.871 238 G HN 0.217 nan 8.290 nan 0.000 0.568 239 S N -0.355 115.407 115.700 0.104 0.000 2.579 239 S HA 0.332 4.803 4.470 0.002 0.000 0.275 239 S C 1.253 175.942 174.600 0.149 0.000 1.345 239 S CA 0.735 58.986 58.200 0.085 0.000 1.031 239 S CB 0.752 63.990 63.200 0.064 0.000 0.892 239 S HN 0.862 nan 8.310 nan 0.000 0.529 240 W N 1.206 122.386 121.300 -0.201 0.000 2.333 240 W HA -0.061 4.600 4.660 0.002 0.000 0.316 240 W C 2.127 178.478 176.519 -0.279 0.000 1.215 240 W CA 0.132 57.095 57.345 -0.636 0.000 1.278 240 W CB -1.657 27.323 29.460 -0.801 0.000 1.154 240 W HN 0.888 nan 8.180 nan 0.000 0.486 241 F N 0.742 120.718 119.950 0.044 0.000 2.161 241 F HA -0.223 4.306 4.527 0.002 0.000 0.300 241 F C 2.067 177.902 175.800 0.058 0.000 1.089 241 F CA 1.778 59.812 58.000 0.056 0.000 1.282 241 F CB -0.761 38.270 39.000 0.052 0.000 1.010 241 F HN -0.297 nan 8.300 nan 0.000 0.485 242 V N 0.143 120.029 119.914 -0.047 0.000 2.488 242 V HA -0.244 3.877 4.120 0.002 0.000 0.246 242 V C 2.284 178.333 176.094 -0.074 0.000 1.046 242 V CA 1.836 64.044 62.300 -0.152 0.000 1.053 242 V CB -0.760 31.048 31.823 -0.025 0.000 0.679 242 V HN 0.334 nan 8.190 nan 0.000 0.458 243 Q N 0.249 120.069 119.800 0.034 0.000 2.061 243 Q HA -0.226 4.115 4.340 0.002 0.000 0.204 243 Q C 2.451 178.503 176.000 0.087 0.000 0.984 243 Q CA 2.050 57.915 55.803 0.103 0.000 0.846 243 Q CB -0.443 28.446 28.738 0.251 0.000 0.902 243 Q HN 0.665 nan 8.270 nan 0.000 0.421 244 A N 0.789 123.675 122.820 0.109 0.000 1.873 244 A HA -0.176 4.145 4.320 0.002 0.000 0.215 244 A C 2.059 179.634 177.584 -0.016 0.000 1.186 244 A CA 1.228 53.327 52.037 0.105 0.000 0.616 244 A CB -0.694 18.422 19.000 0.193 0.000 0.823 244 A HN 0.349 nan 8.150 nan 0.000 0.442 245 L N 0.011 121.139 121.223 -0.158 0.000 1.989 245 L HA -0.197 4.145 4.340 0.002 0.000 0.211 245 L C 2.480 179.282 176.870 -0.113 0.000 1.071 245 L CA 2.369 57.079 54.840 -0.217 0.000 0.749 245 L CB -1.020 40.748 42.059 -0.486 0.000 0.890 245 L HN 0.467 nan 8.230 nan 0.000 0.431 246 C N -0.527 118.713 119.300 -0.100 0.000 2.429 246 C HA -0.134 4.327 4.460 0.002 0.000 0.277 246 C C 3.218 178.189 174.990 -0.032 0.000 1.262 246 C CA 1.121 60.102 59.018 -0.061 0.000 1.733 246 C CB -1.329 26.383 27.740 -0.046 0.000 2.010 246 C HN 0.827 nan 8.230 nan 0.000 0.483 247 S N 1.135 116.826 115.700 -0.016 0.000 2.382 247 S HA -0.093 4.378 4.470 0.002 0.000 0.228 247 S C 1.661 176.263 174.600 0.004 0.000 1.027 247 S CA 1.408 59.602 58.200 -0.010 0.000 0.991 247 S CB -0.482 62.711 63.200 -0.012 0.000 0.823 247 S HN 0.459 nan 8.310 nan 0.000 0.469 248 I N 1.872 122.455 120.570 0.022 0.000 2.286 248 I HA 0.006 4.178 4.170 0.002 0.000 0.245 248 I C 2.473 178.637 176.117 0.077 0.000 1.104 248 I CA 0.883 62.225 61.300 0.071 0.000 1.397 248 I CB -1.430 36.612 38.000 0.070 0.000 1.072 248 I HN 0.335 nan 8.210 nan 0.000 0.417 249 L N 0.362 121.604 121.223 0.032 0.000 2.093 249 L HA -0.178 4.163 4.340 0.002 0.000 0.208 249 L C 2.525 179.396 176.870 0.001 0.000 1.085 249 L CA 1.140 55.997 54.840 0.028 0.000 0.755 249 L CB -0.470 41.576 42.059 -0.022 0.000 0.904 249 L HN 0.306 nan 8.230 nan 0.000 0.435 250 E N 0.345 120.533 120.200 -0.021 0.000 2.204 250 E HA -0.277 4.074 4.350 0.002 0.000 0.195 250 E C 1.993 178.555 176.600 -0.063 0.000 0.990 250 E CA 1.306 57.682 56.400 -0.039 0.000 0.821 250 E CB 0.188 29.866 29.700 -0.038 0.000 0.750 250 E HN 0.494 nan 8.360 nan 0.000 0.477 251 E N -1.580 118.572 120.200 -0.081 0.000 2.389 251 E HA -0.039 4.312 4.350 0.002 0.000 0.199 251 E C 0.738 177.070 176.600 -0.447 0.000 0.978 251 E CA 0.158 56.418 56.400 -0.232 0.000 0.912 251 E CB 0.442 30.009 29.700 -0.221 0.000 0.907 251 E HN 0.330 nan 8.360 nan 0.000 0.494 252 H N -1.988 117.102 119.070 0.033 0.000 3.480 252 H HA 0.183 4.740 4.556 0.002 0.000 0.257 252 H C 1.342 176.725 175.328 0.091 0.000 1.196 252 H CA 0.557 56.638 56.048 0.056 0.000 1.100 252 H CB 1.070 30.862 29.762 0.051 0.000 1.683 252 H HN 0.199 nan 8.280 nan 0.000 0.702 253 G N 1.241 110.143 108.800 0.170 0.000 2.479 253 G HA2 -0.215 3.747 3.960 0.002 0.000 0.220 253 G HA3 -0.215 3.747 3.960 0.002 0.000 0.220 253 G C 1.681 176.746 174.900 0.275 0.000 1.115 253 G CA 0.519 45.745 45.100 0.210 0.000 0.757 253 G HN 0.087 nan 8.290 nan 0.000 0.560 254 K N 0.457 120.973 120.400 0.193 0.000 2.352 254 K HA 0.079 4.401 4.320 0.002 0.000 0.194 254 K C 1.238 177.953 176.600 0.192 0.000 1.038 254 K CA 1.183 57.581 56.287 0.186 0.000 1.023 254 K CB 0.525 33.087 32.500 0.104 0.000 0.840 254 K HN 0.612 nan 8.250 nan 0.000 0.519 255 D N -1.178 119.351 120.400 0.215 0.000 2.500 255 D HA 0.096 4.737 4.640 0.002 0.000 0.217 255 D C 0.337 176.808 176.300 0.285 0.000 1.159 255 D CA -0.164 53.962 54.000 0.211 0.000 0.828 255 D CB 0.301 41.207 40.800 0.177 0.000 1.039 255 D HN -0.103 nan 8.370 nan 0.000 0.512 256 L N 0.577 121.967 121.223 0.279 0.000 2.333 256 L HA 0.409 4.750 4.340 0.002 0.000 0.269 256 L C 0.318 177.177 176.870 -0.019 0.000 1.010 256 L CA -1.222 53.728 54.840 0.184 0.000 0.818 256 L CB 2.048 44.147 42.059 0.066 0.000 1.306 256 L HN 0.033 nan 8.230 nan 0.000 0.430 257 E N 1.024 121.040 120.200 -0.305 0.000 2.383 257 E HA -0.011 4.341 4.350 0.002 0.000 0.264 257 E C 0.761 177.136 176.600 -0.374 0.000 1.050 257 E CA -0.114 55.823 56.400 -0.772 0.000 0.896 257 E CB 1.312 30.597 29.700 -0.691 0.000 0.982 257 E HN 0.503 nan 8.360 nan 0.000 0.424 258 I N 4.111 124.438 120.570 -0.406 0.000 2.145 258 I HA -0.349 3.822 4.170 0.002 0.000 0.244 258 I C 1.922 177.979 176.117 -0.100 0.000 1.075 258 I CA 1.682 62.856 61.300 -0.210 0.000 1.332 258 I CB -0.099 37.760 38.000 -0.235 0.000 1.033 258 I HN 0.572 nan 8.210 nan 0.000 0.410 259 M N -0.627 118.901 119.600 -0.119 0.000 2.229 259 M HA -0.189 4.293 4.480 0.002 0.000 0.264 259 M C 2.218 178.496 176.300 -0.038 0.000 1.063 259 M CA 1.517 56.783 55.300 -0.055 0.000 1.114 259 M CB -1.305 31.261 32.600 -0.057 0.000 1.387 259 M HN 0.416 nan 8.290 nan 0.000 0.420 260 Q N -0.159 119.600 119.800 -0.068 0.000 2.079 260 Q HA -0.078 4.263 4.340 0.002 0.000 0.200 260 Q C 2.170 178.157 176.000 -0.022 0.000 0.974 260 Q CA 1.159 56.934 55.803 -0.047 0.000 0.840 260 Q CB -0.050 28.651 28.738 -0.062 0.000 0.898 260 Q HN 0.472 nan 8.270 nan 0.000 0.430 261 I N 0.684 121.248 120.570 -0.010 0.000 2.142 261 I HA -0.312 3.860 4.170 0.002 0.000 0.240 261 I C 2.156 178.304 176.117 0.051 0.000 1.078 261 I CA 1.217 62.537 61.300 0.034 0.000 1.343 261 I CB -0.250 37.794 38.000 0.074 0.000 1.046 261 I HN 0.210 nan 8.210 nan 0.000 0.405 262 L N -0.107 121.151 121.223 0.059 0.000 2.191 262 L HA -0.175 4.167 4.340 0.002 0.000 0.212 262 L C 2.516 179.443 176.870 0.096 0.000 1.103 262 L CA 1.216 56.114 54.840 0.098 0.000 0.769 262 L CB -0.869 41.257 42.059 0.111 0.000 0.908 262 L HN 0.293 nan 8.230 nan 0.000 0.438 263 T N -0.789 113.800 114.554 0.058 0.000 2.812 263 T HA -0.113 4.239 4.350 0.002 0.000 0.264 263 T C 2.015 176.749 174.700 0.056 0.000 1.042 263 T CA 0.967 63.098 62.100 0.052 0.000 1.140 263 T CB -0.093 68.790 68.868 0.025 0.000 0.870 263 T HN 0.296 nan 8.240 nan 0.000 0.445 264 R N 0.554 121.079 120.500 0.042 0.000 2.148 264 R HA -0.005 4.336 4.340 0.002 0.000 0.227 264 R C 2.396 178.741 176.300 0.075 0.000 1.103 264 R CA 0.741 56.866 56.100 0.042 0.000 0.983 264 R CB -0.545 29.766 30.300 0.019 0.000 0.874 264 R HN 0.261 nan 8.270 nan 0.000 0.451 265 V N 1.571 121.542 119.914 0.095 0.000 2.358 265 V HA -0.226 3.895 4.120 0.002 0.000 0.246 265 V C 1.752 177.955 176.094 0.181 0.000 1.047 265 V CA 1.629 64.008 62.300 0.133 0.000 1.035 265 V CB -0.518 31.387 31.823 0.137 0.000 0.658 265 V HN 0.304 nan 8.190 nan 0.000 0.452 266 N N 0.478 119.277 118.700 0.165 0.000 2.069 266 N HA -0.204 4.537 4.740 0.002 0.000 0.191 266 N C 1.692 177.282 175.510 0.133 0.000 1.031 266 N CA 1.994 55.137 53.050 0.154 0.000 0.852 266 N CB -0.481 38.072 38.487 0.110 0.000 1.018 266 N HN 0.612 nan 8.380 nan 0.000 0.423 267 D N 0.182 120.644 120.400 0.102 0.000 2.117 267 D HA -0.117 4.524 4.640 0.002 0.000 0.198 267 D C 2.015 178.377 176.300 0.104 0.000 0.982 267 D CA 0.849 54.899 54.000 0.083 0.000 0.828 267 D CB 0.050 40.882 40.800 0.054 0.000 0.967 267 D HN 0.013 nan 8.370 nan 0.000 0.464 268 R N -0.007 120.566 120.500 0.121 0.000 2.081 268 R HA -0.064 4.278 4.340 0.002 0.000 0.235 268 R C 2.049 178.512 176.300 0.272 0.000 1.131 268 R CA 1.363 57.551 56.100 0.145 0.000 0.960 268 R CB -0.782 29.597 30.300 0.131 0.000 0.856 268 R HN 0.164 nan 8.270 nan 0.000 0.436 269 V N 0.554 120.655 119.914 0.312 0.000 2.379 269 V HA -0.104 4.018 4.120 0.002 0.000 0.245 269 V C 2.305 178.580 176.094 0.302 0.000 1.044 269 V CA 1.806 64.346 62.300 0.400 0.000 1.036 269 V CB -0.830 31.192 31.823 0.332 0.000 0.664 269 V HN 0.528 nan 8.190 nan 0.000 0.453 270 A N -0.539 122.400 122.820 0.198 0.000 2.015 270 A HA -0.125 4.197 4.320 0.002 0.000 0.219 270 A C 2.381 180.012 177.584 0.078 0.000 1.163 270 A CA 1.467 53.583 52.037 0.132 0.000 0.646 270 A CB -0.248 18.808 19.000 0.094 0.000 0.806 270 A HN 0.531 nan 8.150 nan 0.000 0.448 271 R N -2.630 117.912 120.500 0.070 0.000 2.098 271 R HA 0.105 4.446 4.340 0.002 0.000 0.203 271 R C 2.131 178.388 176.300 -0.072 0.000 1.166 271 R CA 0.510 56.613 56.100 0.005 0.000 1.090 271 R CB -0.486 29.822 30.300 0.014 0.000 0.992 271 R HN 0.659 nan 8.270 nan 0.000 0.477 272 H N 0.090 119.041 119.070 -0.198 0.000 2.545 272 H HA 0.019 4.576 4.556 0.002 0.000 0.282 272 H C -0.558 174.308 175.328 -0.770 0.000 1.020 272 H CA 0.844 56.612 56.048 -0.467 0.000 1.243 272 H CB 0.234 29.643 29.762 -0.587 0.000 1.377 272 H HN -0.078 nan 8.280 nan 0.000 0.581 273 F N 0.447 120.101 119.950 -0.493 0.000 2.522 273 F HA 0.401 4.930 4.527 0.002 0.000 0.324 273 F C -0.117 175.212 175.800 -0.785 0.000 1.077 273 F CA -0.767 56.671 58.000 -0.937 0.000 0.944 273 F CB 2.108 40.097 39.000 -1.685 0.000 1.175 273 F HN -0.028 nan 8.300 nan 0.000 0.468 274 E N 1.155 121.050 120.200 -0.509 0.000 2.406 274 E HA 0.289 4.640 4.350 0.002 0.000 0.297 274 E C -1.111 175.489 176.600 -0.001 0.000 0.917 274 E CA -0.507 55.787 56.400 -0.177 0.000 0.795 274 E CB 1.426 31.026 29.700 -0.167 0.000 1.285 274 E HN 0.675 nan 8.360 nan 0.000 0.400 275 S N 3.831 119.635 115.700 0.174 0.000 2.572 275 S HA 0.191 4.662 4.470 0.002 0.000 0.267 275 S C -0.129 174.415 174.600 -0.094 0.000 1.361 275 S CA -0.267 57.956 58.200 0.039 0.000 1.009 275 S CB 0.988 63.926 63.200 -0.436 0.000 0.888 275 S HN 0.499 nan 8.310 nan 0.000 0.553 276 Q N 0.669 120.452 119.800 -0.029 0.000 2.275 276 Q HA 0.562 4.904 4.340 0.002 0.000 0.258 276 Q C -1.239 174.833 176.000 0.119 0.000 0.960 276 Q CA -0.227 55.604 55.803 0.047 0.000 0.801 276 Q CB 1.834 30.611 28.738 0.066 0.000 1.302 276 Q HN 0.820 nan 8.270 nan 0.000 0.433 277 S N 1.278 117.123 115.700 0.241 0.000 2.579 277 S HA 0.378 4.849 4.470 0.002 0.000 0.272 277 S C -0.099 174.570 174.600 0.115 0.000 1.141 277 S CA -0.459 57.839 58.200 0.164 0.000 0.843 277 S CB 1.137 64.440 63.200 0.172 0.000 1.122 277 S HN 0.431 nan 8.310 nan 0.000 0.468 278 D N 1.259 121.684 120.400 0.042 0.000 2.144 278 D HA -0.031 4.610 4.640 0.002 0.000 0.200 278 D C 0.208 176.484 176.300 -0.040 0.000 0.978 278 D CA 1.054 55.043 54.000 -0.018 0.000 0.833 278 D CB -0.185 40.605 40.800 -0.017 0.000 0.961 278 D HN 0.649 nan 8.370 nan 0.000 0.470 279 D N 0.679 121.065 120.400 -0.024 0.000 2.344 279 D HA 0.058 4.699 4.640 0.002 0.000 0.253 279 D C -1.798 174.537 176.300 0.059 0.000 1.255 279 D CA -1.784 52.194 54.000 -0.035 0.000 0.894 279 D CB 1.626 42.333 40.800 -0.156 0.000 1.067 279 D HN -0.180 nan 8.370 nan 0.000 0.492 280 P HA -0.188 nan 4.420 nan 0.000 0.219 280 P C 0.592 178.035 177.300 0.238 0.000 1.144 280 P CA 1.031 64.194 63.100 0.106 0.000 0.806 280 P CB 0.072 31.800 31.700 0.047 0.000 0.771 281 H N -2.561 116.588 119.070 0.132 0.000 2.547 281 H HA 0.043 4.600 4.556 0.002 0.000 0.272 281 H C 0.767 176.389 175.328 0.491 0.000 0.989 281 H CA 0.937 57.125 56.048 0.232 0.000 1.214 281 H CB -0.304 29.553 29.762 0.160 0.000 1.389 281 H HN 0.042 nan 8.280 nan 0.000 0.577 282 F N -1.293 118.667 119.950 0.018 0.000 2.729 282 F HA 0.188 4.716 4.527 0.002 0.000 0.315 282 F C 0.211 175.912 175.800 -0.165 0.000 1.102 282 F CA -0.552 57.361 58.000 -0.145 0.000 1.204 282 F CB -0.505 38.426 39.000 -0.116 0.000 1.052 282 F HN 0.112 nan 8.300 nan 0.000 0.551 283 H N 1.044 120.137 119.070 0.037 0.000 2.610 283 H HA 0.267 4.824 4.556 0.002 0.000 0.336 283 H C 0.357 175.657 175.328 -0.046 0.000 1.087 283 H CA 0.035 56.075 56.048 -0.015 0.000 1.405 283 H CB 0.417 30.193 29.762 0.024 0.000 1.460 283 H HN 0.228 nan 8.280 nan 0.000 0.538 284 E N 1.936 121.843 120.200 -0.489 0.000 2.252 284 E HA -0.220 4.132 4.350 0.002 0.000 0.218 284 E C -0.561 175.943 176.600 -0.160 0.000 1.253 284 E CA 0.247 56.446 56.400 -0.334 0.000 0.705 284 E CB -0.589 28.927 29.700 -0.306 0.000 1.172 284 E HN 0.430 nan 8.360 nan 0.000 0.369 285 K N 1.025 121.307 120.400 -0.198 0.000 2.098 285 K HA 0.434 4.756 4.320 0.002 0.000 0.258 285 K C 0.562 177.202 176.600 0.066 0.000 0.973 285 K CA -0.545 55.661 56.287 -0.134 0.000 0.898 285 K CB 1.168 33.408 32.500 -0.434 0.000 1.057 285 K HN -0.061 nan 8.250 nan 0.000 0.447 286 K N 1.151 121.666 120.400 0.193 0.000 2.313 286 K HA 0.429 4.751 4.320 0.002 0.000 0.235 286 K C -0.594 176.276 176.600 0.451 0.000 1.035 286 K CA -0.755 55.718 56.287 0.309 0.000 0.868 286 K CB 1.758 34.356 32.500 0.164 0.000 1.232 286 K HN 0.570 nan 8.250 nan 0.000 0.459 287 Q N 0.605 120.667 119.800 0.436 0.000 2.426 287 Q HA 0.510 4.851 4.340 0.002 0.000 0.278 287 Q C -1.925 174.203 176.000 0.215 0.000 1.007 287 Q CA -0.705 55.312 55.803 0.357 0.000 0.850 287 Q CB 2.084 31.160 28.738 0.563 0.000 1.427 287 Q HN 0.486 nan 8.270 nan 0.000 0.391 288 I N 3.932 124.550 120.570 0.080 0.000 2.534 288 I HA 0.530 4.702 4.170 0.002 0.000 0.288 288 I C -2.764 173.354 176.117 0.001 0.000 1.077 288 I CA -2.122 59.207 61.300 0.048 0.000 1.051 288 I CB 2.199 40.192 38.000 -0.012 0.000 1.234 288 I HN 0.500 nan 8.210 nan 0.000 0.425 289 P HA 0.257 nan 4.420 nan 0.000 0.277 289 P C -1.422 175.865 177.300 -0.022 0.000 1.276 289 P CA -0.450 62.627 63.100 -0.039 0.000 0.788 289 P CB 0.524 32.249 31.700 0.043 0.000 1.114 290 C N 1.001 120.291 119.300 -0.016 0.000 2.432 290 C HA 0.515 4.976 4.460 0.002 0.000 0.334 290 C C -1.042 174.030 174.990 0.137 0.000 1.155 290 C CA -0.375 58.663 59.018 0.034 0.000 1.335 290 C CB -0.281 27.439 27.740 -0.033 0.000 1.964 290 C HN 0.247 nan 8.230 nan 0.000 0.444 291 V N 6.740 126.731 119.914 0.128 0.000 2.370 291 V HA 0.505 4.627 4.120 0.002 0.000 0.283 291 V C -0.106 176.091 176.094 0.172 0.000 1.023 291 V CA -0.391 62.008 62.300 0.165 0.000 0.857 291 V CB 1.518 33.416 31.823 0.125 0.000 0.985 291 V HN 0.682 nan 8.190 nan 0.000 0.443 292 V N 4.090 124.156 119.914 0.253 0.000 2.326 292 V HA 0.439 4.561 4.120 0.002 0.000 0.281 292 V C 0.184 176.418 176.094 0.233 0.000 1.015 292 V CA -0.122 62.330 62.300 0.255 0.000 0.823 292 V CB 1.541 33.582 31.823 0.363 0.000 1.009 292 V HN 0.868 nan 8.190 nan 0.000 0.436 293 S N 4.921 120.708 115.700 0.145 0.000 2.449 293 S HA 0.690 5.162 4.470 0.002 0.000 0.310 293 S C 0.067 174.724 174.600 0.096 0.000 1.096 293 S CA -0.583 57.677 58.200 0.100 0.000 1.095 293 S CB 1.190 64.422 63.200 0.053 0.000 1.007 293 S HN 0.625 nan 8.310 nan 0.000 0.474 294 M N 4.768 124.428 119.600 0.100 0.000 2.502 294 M HA 0.418 4.899 4.480 0.002 0.000 0.351 294 M C -0.530 175.810 176.300 0.066 0.000 1.118 294 M CA 0.098 55.459 55.300 0.102 0.000 0.952 294 M CB 0.373 33.070 32.600 0.160 0.000 1.424 294 M HN 0.493 nan 8.290 nan 0.000 0.529 295 L N 0.399 121.639 121.223 0.029 0.000 2.456 295 L HA 0.151 4.492 4.340 0.002 0.000 0.272 295 L C 1.334 178.202 176.870 -0.004 0.000 1.189 295 L CA 0.163 54.998 54.840 -0.007 0.000 0.846 295 L CB 0.519 42.555 42.059 -0.038 0.000 1.111 295 L HN 0.420 nan 8.230 nan 0.000 0.475 296 T N -2.286 112.261 114.554 -0.012 0.000 3.069 296 T HA 0.225 4.577 4.350 0.002 0.000 0.252 296 T C 0.499 175.190 174.700 -0.015 0.000 1.053 296 T CA -0.170 61.926 62.100 -0.006 0.000 0.964 296 T CB 0.316 69.183 68.868 -0.000 0.000 1.005 296 T HN 0.382 nan 8.240 nan 0.000 0.532 297 K N 0.812 121.194 120.400 -0.030 0.000 2.430 297 K HA 0.509 4.830 4.320 0.002 0.000 0.268 297 K C -0.917 175.648 176.600 -0.060 0.000 1.043 297 K CA -0.687 55.581 56.287 -0.033 0.000 0.899 297 K CB 1.685 34.168 32.500 -0.028 0.000 1.472 297 K HN 0.167 nan 8.250 nan 0.000 0.451 298 E N 0.724 120.890 120.200 -0.057 0.000 2.343 298 E HA 0.275 4.626 4.350 0.002 0.000 0.269 298 E C -0.833 175.663 176.600 -0.173 0.000 1.047 298 E CA -0.648 55.680 56.400 -0.120 0.000 0.874 298 E CB 0.884 30.548 29.700 -0.060 0.000 1.033 298 E HN 0.137 nan 8.360 nan 0.000 0.409 299 L N 3.820 124.836 121.223 -0.344 0.000 2.349 299 L HA 0.397 4.739 4.340 0.002 0.000 0.278 299 L C -1.899 174.585 176.870 -0.645 0.000 0.996 299 L CA -0.429 54.171 54.840 -0.401 0.000 0.825 299 L CB 0.621 42.438 42.059 -0.402 0.000 1.243 299 L HN 0.420 nan 8.230 nan 0.000 0.412 300 Y N 4.372 124.464 120.300 -0.348 0.000 2.425 300 Y HA 0.463 5.014 4.550 0.002 0.000 0.344 300 Y C -0.552 175.156 175.900 -0.320 0.000 0.969 300 Y CA -0.383 57.532 58.100 -0.309 0.000 1.052 300 Y CB 1.765 40.149 38.460 -0.126 0.000 1.215 300 Y HN 0.425 nan 8.280 nan 0.000 0.451 301 F N 2.290 122.330 119.950 0.151 0.000 2.660 301 F HA 0.410 4.938 4.527 0.002 0.000 0.342 301 F C 0.254 176.100 175.800 0.076 0.000 1.195 301 F CA -0.429 57.619 58.000 0.080 0.000 1.300 301 F CB -0.292 38.735 39.000 0.046 0.000 1.616 301 F HN 0.356 nan 8.300 nan 0.000 0.592 302 S N -0.798 115.017 115.700 0.192 0.000 2.611 302 S HA 0.554 5.025 4.470 0.002 0.000 0.270 302 S C -1.073 173.558 174.600 0.052 0.000 1.131 302 S CA -1.100 57.168 58.200 0.113 0.000 0.826 302 S CB 1.585 64.843 63.200 0.095 0.000 1.095 302 S HN 0.383 nan 8.310 nan 0.000 0.461 303 Q N 0.000 119.816 119.800 0.027 0.000 2.315 303 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 303 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 303 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481