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 3jv5_1_A DATA FIRST_RESID 225 DATA SEQUENCE ASNLKISRMD KTAGSVRGGD EVYLLCDKVQ KDDIEVRFYE DDENGWQAFG DATA SEQUENCE DFSPTDVHKQ YAIVFRTPPY HKMKIERPVT VFLQLKRKRG GDVSDSKQFT DATA SEQUENCE YYPL 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 225 A HA 0.000 nan 4.320 nan 0.000 0.244 225 A C 0.000 177.582 177.584 -0.004 0.000 1.274 225 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 225 A CB 0.000 18.981 19.000 -0.031 0.000 0.831 226 S N 0.651 116.355 115.700 0.007 0.000 2.288 226 S HA 0.183 4.653 4.470 0.001 0.000 0.191 226 S C 0.782 175.385 174.600 0.005 0.000 1.028 226 S CA 0.724 58.929 58.200 0.008 0.000 1.030 226 S CB -0.118 63.092 63.200 0.016 0.000 0.932 226 S HN 0.760 nan 8.310 nan 0.000 0.463 227 N N 0.238 118.944 118.700 0.010 0.000 2.249 227 N HA 0.383 5.124 4.740 0.001 0.000 0.296 227 N C -1.394 174.123 175.510 0.012 0.000 1.051 227 N CA -0.383 52.672 53.050 0.008 0.000 0.815 227 N CB 0.977 39.468 38.487 0.008 0.000 1.487 227 N HN 0.149 nan 8.380 nan 0.000 0.475 228 L N 2.247 123.475 121.223 0.008 0.000 2.514 228 L HA 0.100 4.441 4.340 0.001 0.000 0.280 228 L C 0.354 177.237 176.870 0.022 0.000 1.223 228 L CA 0.814 55.661 54.840 0.012 0.000 0.864 228 L CB 0.273 42.336 42.059 0.006 0.000 1.118 228 L HN 0.484 nan 8.230 nan 0.000 0.494 229 K N 3.796 124.215 120.400 0.031 0.000 2.565 229 K HA 0.450 4.771 4.320 0.001 0.000 0.251 229 K C -1.304 175.325 176.600 0.048 0.000 0.956 229 K CA -0.598 55.713 56.287 0.039 0.000 0.809 229 K CB 1.623 34.150 32.500 0.045 0.000 1.267 229 K HN 0.455 nan 8.250 nan 0.000 0.438 230 I N 3.668 124.267 120.570 0.048 0.000 2.291 230 I HA 0.079 4.250 4.170 0.001 0.000 0.290 230 I C 1.067 177.221 176.117 0.062 0.000 1.050 230 I CA -0.222 61.113 61.300 0.059 0.000 1.245 230 I CB 1.594 39.632 38.000 0.062 0.000 1.405 230 I HN 0.649 nan 8.210 nan 0.000 0.478 231 S N 6.304 122.045 115.700 0.068 0.000 2.357 231 S HA 0.001 4.472 4.470 0.001 0.000 0.221 231 S C 0.652 175.286 174.600 0.058 0.000 1.031 231 S CA 0.883 59.119 58.200 0.060 0.000 0.982 231 S CB 0.042 63.280 63.200 0.064 0.000 0.853 231 S HN 0.777 nan 8.310 nan 0.000 0.458 232 R N -0.344 120.199 120.500 0.071 0.000 2.774 232 R HA 0.575 4.916 4.340 0.001 0.000 0.279 232 R C -1.739 174.618 176.300 0.096 0.000 1.022 232 R CA -0.967 55.175 56.100 0.069 0.000 0.855 232 R CB 0.856 31.188 30.300 0.054 0.000 1.279 232 R HN 0.292 nan 8.270 nan 0.000 0.485 233 M N -0.439 119.217 119.600 0.094 0.000 2.534 233 M HA 0.409 4.890 4.480 0.001 0.000 0.280 233 M C -1.164 175.193 176.300 0.095 0.000 1.217 233 M CA -0.924 54.453 55.300 0.128 0.000 0.893 233 M CB 1.993 34.702 32.600 0.181 0.000 1.730 233 M HN 0.519 nan 8.290 nan 0.000 0.483 234 D N 2.149 122.616 120.400 0.111 0.000 1.986 234 D HA -0.068 4.573 4.640 0.001 0.000 0.282 234 D C 0.063 176.370 176.300 0.013 0.000 1.436 234 D CA 1.779 55.811 54.000 0.053 0.000 1.179 234 D CB 0.150 41.000 40.800 0.082 0.000 2.132 234 D HN 0.627 nan 8.370 nan 0.000 0.682 235 K N -1.588 118.819 120.400 0.012 0.000 2.118 235 K HA 0.357 4.677 4.320 0.001 0.000 0.240 235 K C 0.495 177.056 176.600 -0.066 0.000 1.035 235 K CA 0.522 56.781 56.287 -0.046 0.000 0.899 235 K CB 0.669 33.154 32.500 -0.024 0.000 1.085 235 K HN 0.439 nan 8.250 nan 0.000 0.498 236 T N -3.065 111.311 114.554 -0.297 0.000 3.839 236 T HA 0.476 4.827 4.350 0.001 0.000 0.319 236 T C -0.610 173.451 174.700 -1.064 0.000 0.904 236 T CA -0.530 61.271 62.100 -0.499 0.000 0.986 236 T CB 0.238 68.964 68.868 -0.236 0.000 1.188 236 T HN 0.616 nan 8.240 nan 0.000 0.550 237 A N -0.624 121.503 122.820 -1.154 0.000 2.594 237 A HA 0.951 5.271 4.320 0.001 0.000 0.296 237 A C -0.184 177.132 177.584 -0.445 0.000 1.056 237 A CA -0.218 51.257 52.037 -0.936 0.000 0.693 237 A CB 1.030 19.744 19.000 -0.476 0.000 1.278 237 A HN 1.223 nan 8.150 nan 0.000 0.408 238 G N -0.560 108.205 108.800 -0.059 0.000 2.570 238 G HA2 0.654 4.615 3.960 0.001 0.000 0.310 238 G HA3 0.654 4.615 3.960 0.001 0.000 0.310 238 G C -0.571 174.486 174.900 0.262 0.000 1.266 238 G CA 0.412 45.603 45.100 0.152 0.000 0.825 238 G HN 1.647 nan 8.290 nan 0.000 0.483 239 S N -1.198 114.660 115.700 0.263 0.000 2.586 239 S HA 0.325 4.796 4.470 0.001 0.000 0.274 239 S C 1.431 176.250 174.600 0.364 0.000 1.281 239 S CA 0.133 58.493 58.200 0.266 0.000 1.035 239 S CB 1.482 64.776 63.200 0.158 0.000 0.962 239 S HN 1.310 nan 8.310 nan 0.000 0.512 240 V N 5.751 125.825 119.914 0.267 0.000 2.828 240 V HA -0.124 3.997 4.120 0.001 0.000 0.260 240 V C 2.184 178.299 176.094 0.036 0.000 1.101 240 V CA 2.357 64.720 62.300 0.104 0.000 1.123 240 V CB -0.794 31.031 31.823 0.004 0.000 0.704 240 V HN 0.885 nan 8.190 nan 0.000 0.493 241 R N -0.110 120.446 120.500 0.094 0.000 2.310 241 R HA 0.379 4.720 4.340 0.001 0.000 0.202 241 R C 1.075 177.432 176.300 0.094 0.000 0.933 241 R CA 0.619 56.759 56.100 0.067 0.000 1.054 241 R CB -0.512 29.824 30.300 0.060 0.000 0.985 241 R HN 0.457 nan 8.270 nan 0.000 0.489 242 G N 0.197 109.095 108.800 0.164 0.000 2.692 242 G HA2 -0.059 3.901 3.960 0.001 0.000 0.248 242 G HA3 -0.059 3.901 3.960 0.001 0.000 0.248 242 G C 0.621 175.593 174.900 0.120 0.000 1.340 242 G CA 0.033 45.234 45.100 0.168 0.000 0.896 242 G HN 1.010 nan 8.290 nan 0.000 0.570 243 G N -1.784 107.072 108.800 0.093 0.000 2.175 243 G HA2 -0.059 3.901 3.960 0.001 0.000 0.244 243 G HA3 -0.059 3.901 3.960 0.001 0.000 0.244 243 G C -0.082 174.859 174.900 0.069 0.000 0.982 243 G CA 1.125 46.271 45.100 0.077 0.000 0.641 243 G HN 1.419 nan 8.290 nan 0.000 0.527 244 D N 0.577 121.022 120.400 0.075 0.000 2.225 244 D HA 0.489 5.130 4.640 0.001 0.000 0.248 244 D C 0.210 176.508 176.300 -0.004 0.000 1.096 244 D CA -0.304 53.730 54.000 0.058 0.000 0.863 244 D CB 1.365 42.231 40.800 0.110 0.000 1.156 244 D HN 0.346 nan 8.370 nan 0.000 0.450 245 E N 1.567 121.763 120.200 -0.007 0.000 2.257 245 E HA 0.282 4.633 4.350 0.001 0.000 0.278 245 E C -1.171 175.376 176.600 -0.089 0.000 1.049 245 E CA -0.453 55.920 56.400 -0.044 0.000 0.876 245 E CB 0.607 30.344 29.700 0.063 0.000 1.035 245 E HN 0.153 nan 8.360 nan 0.000 0.419 246 V N 5.851 125.535 119.914 -0.383 0.000 2.448 246 V HA 0.208 4.329 4.120 0.001 0.000 0.295 246 V C -0.936 175.069 176.094 -0.148 0.000 1.025 246 V CA -0.780 61.302 62.300 -0.364 0.000 0.859 246 V CB 0.848 32.216 31.823 -0.757 0.000 0.988 246 V HN 0.608 nan 8.190 nan 0.000 0.431 247 Y N 4.900 125.147 120.300 -0.089 0.000 2.313 247 Y HA 0.637 5.188 4.550 0.001 0.000 0.332 247 Y C 0.018 175.983 175.900 0.110 0.000 1.071 247 Y CA -0.751 57.361 58.100 0.020 0.000 1.169 247 Y CB 1.509 39.970 38.460 0.001 0.000 1.192 247 Y HN 0.521 nan 8.280 nan 0.000 0.487 248 L N 5.553 126.920 121.223 0.240 0.000 2.446 248 L HA 0.513 4.854 4.340 0.001 0.000 0.268 248 L C -1.790 175.167 176.870 0.145 0.000 0.975 248 L CA -0.507 54.470 54.840 0.229 0.000 0.848 248 L CB 0.786 43.043 42.059 0.330 0.000 1.225 248 L HN 0.518 nan 8.230 nan 0.000 0.410 249 L N 5.364 126.669 121.223 0.136 0.000 2.276 249 L HA 0.529 4.870 4.340 0.001 0.000 0.286 249 L C 0.008 176.945 176.870 0.112 0.000 1.061 249 L CA -0.570 54.345 54.840 0.124 0.000 0.807 249 L CB 0.982 43.108 42.059 0.113 0.000 1.177 249 L HN 0.770 nan 8.230 nan 0.000 0.429 250 C N -0.181 119.194 119.300 0.125 0.000 3.259 250 C HA 0.615 5.076 4.460 0.001 0.000 0.328 250 C C 0.020 175.121 174.990 0.185 0.000 1.425 250 C CA -0.995 58.091 59.018 0.113 0.000 1.465 250 C CB 1.909 29.687 27.740 0.062 0.000 1.890 250 C HN 0.665 nan 8.230 nan 0.000 0.450 251 D N 0.377 120.867 120.400 0.150 0.000 2.414 251 D HA 0.188 4.828 4.640 0.001 0.000 0.259 251 D C -0.250 176.093 176.300 0.072 0.000 1.269 251 D CA -0.070 54.059 54.000 0.215 0.000 1.028 251 D CB 0.368 41.246 40.800 0.129 0.000 1.093 251 D HN 0.625 nan 8.370 nan 0.000 0.545 252 K N 0.444 120.813 120.400 -0.051 0.000 2.511 252 K HA 0.135 4.456 4.320 0.001 0.000 0.280 252 K C -0.662 175.811 176.600 -0.211 0.000 1.008 252 K CA 0.081 56.128 56.287 -0.399 0.000 1.050 252 K CB 0.028 32.356 32.500 -0.287 0.000 0.889 252 K HN 0.238 nan 8.250 nan 0.000 0.484 253 V N 0.931 120.699 119.914 -0.242 0.000 3.114 253 V HA 0.424 4.545 4.120 0.001 0.000 0.308 253 V C -1.645 174.374 176.094 -0.124 0.000 1.168 253 V CA -1.227 60.995 62.300 -0.129 0.000 1.015 253 V CB 1.989 33.760 31.823 -0.086 0.000 1.050 253 V HN 0.660 nan 8.190 nan 0.000 0.433 254 Q N 1.822 121.580 119.800 -0.070 0.000 2.333 254 Q HA 0.442 4.783 4.340 0.001 0.000 0.268 254 Q C 0.910 176.902 176.000 -0.013 0.000 1.007 254 Q CA -0.436 55.335 55.803 -0.053 0.000 0.810 254 Q CB 2.024 30.734 28.738 -0.047 0.000 1.264 254 Q HN 0.915 nan 8.270 nan 0.000 0.452 255 K N 1.583 121.982 120.400 -0.000 0.000 2.081 255 K HA -0.275 4.045 4.320 0.001 0.000 0.222 255 K C -0.182 176.448 176.600 0.050 0.000 1.055 255 K CA 2.272 58.589 56.287 0.048 0.000 0.954 255 K CB -0.269 32.252 32.500 0.036 0.000 0.732 255 K HN 0.589 nan 8.250 nan 0.000 0.458 256 D N 0.485 120.890 120.400 0.007 0.000 3.072 256 D HA 0.060 4.701 4.640 0.001 0.000 0.250 256 D C -0.335 175.950 176.300 -0.025 0.000 1.304 256 D CA 0.102 54.092 54.000 -0.017 0.000 0.861 256 D CB 0.555 41.337 40.800 -0.029 0.000 1.062 256 D HN 0.389 nan 8.370 nan 0.000 0.481 257 D N 0.266 120.660 120.400 -0.010 0.000 2.825 257 D HA 0.102 4.743 4.640 0.001 0.000 0.294 257 D C -1.039 175.258 176.300 -0.005 0.000 1.651 257 D CA -0.336 53.652 54.000 -0.020 0.000 0.847 257 D CB 0.294 41.079 40.800 -0.024 0.000 1.389 257 D HN 0.164 nan 8.370 nan 0.000 0.426 258 I N 0.296 120.882 120.570 0.026 0.000 2.894 258 I HA 0.581 4.752 4.170 0.001 0.000 0.302 258 I C -1.405 174.780 176.117 0.114 0.000 1.188 258 I CA -0.340 60.993 61.300 0.055 0.000 1.014 258 I CB 2.066 40.097 38.000 0.053 0.000 1.242 258 I HN -0.083 nan 8.210 nan 0.000 0.430 259 E N 3.862 124.127 120.200 0.108 0.000 2.408 259 E HA 0.611 4.961 4.350 0.001 0.000 0.275 259 E C -1.704 175.000 176.600 0.174 0.000 0.935 259 E CA -0.907 55.593 56.400 0.167 0.000 0.775 259 E CB 2.699 32.452 29.700 0.088 0.000 1.277 259 E HN 0.298 nan 8.360 nan 0.000 0.455 260 V N 2.392 122.452 119.914 0.242 0.000 2.284 260 V HA 0.290 4.411 4.120 0.001 0.000 0.274 260 V C -0.275 176.015 176.094 0.327 0.000 1.023 260 V CA -0.487 61.885 62.300 0.121 0.000 0.808 260 V CB 0.921 32.615 31.823 -0.215 0.000 1.035 260 V HN 0.450 nan 8.190 nan 0.000 0.445 261 R N 3.848 124.504 120.500 0.260 0.000 2.254 261 R HA 0.505 4.845 4.340 0.001 0.000 0.318 261 R C -1.351 175.072 176.300 0.204 0.000 1.031 261 R CA -0.344 55.861 56.100 0.175 0.000 0.905 261 R CB 0.701 31.074 30.300 0.121 0.000 1.050 261 R HN 0.391 nan 8.270 nan 0.000 0.456 262 F N 4.985 124.873 119.950 -0.103 0.000 2.425 262 F HA 0.441 4.968 4.527 0.001 0.000 0.331 262 F C -0.108 175.738 175.800 0.077 0.000 1.085 262 F CA -0.214 57.837 58.000 0.085 0.000 1.028 262 F CB 1.147 40.209 39.000 0.102 0.000 1.177 262 F HN 0.519 nan 8.300 nan 0.000 0.487 263 Y N -1.377 119.130 120.300 0.346 0.000 2.852 263 Y HA 0.661 5.212 4.550 0.001 0.000 0.350 263 Y C -2.108 174.142 175.900 0.584 0.000 1.272 263 Y CA -1.890 56.424 58.100 0.357 0.000 1.086 263 Y CB 0.952 39.493 38.460 0.135 0.000 1.408 263 Y HN 0.546 nan 8.280 nan 0.000 0.447 264 E N 0.394 120.957 120.200 0.604 0.000 2.290 264 E HA 0.216 4.567 4.350 0.001 0.000 0.274 264 E C -1.009 175.850 176.600 0.432 0.000 0.889 264 E CA -0.838 55.813 56.400 0.419 0.000 0.760 264 E CB 2.211 32.138 29.700 0.378 0.000 1.206 264 E HN 0.625 nan 8.360 nan 0.000 0.419 265 D N 1.136 121.795 120.400 0.432 0.000 2.239 265 D HA -0.170 4.471 4.640 0.001 0.000 0.202 265 D C 0.459 176.897 176.300 0.230 0.000 0.993 265 D CA 1.266 55.472 54.000 0.344 0.000 0.874 265 D CB 0.008 41.007 40.800 0.332 0.000 0.922 265 D HN 0.476 nan 8.370 nan 0.000 0.464 266 D N 0.180 120.706 120.400 0.209 0.000 2.445 266 D HA -0.180 4.461 4.640 0.001 0.000 0.225 266 D C 1.310 177.681 176.300 0.119 0.000 1.302 266 D CA 0.573 54.662 54.000 0.148 0.000 0.887 266 D CB 0.585 41.475 40.800 0.149 0.000 1.251 266 D HN 0.187 nan 8.370 nan 0.000 0.545 267 E N 0.433 120.683 120.200 0.083 0.000 2.028 267 E HA -0.218 4.132 4.350 0.001 0.000 0.190 267 E C 1.146 177.780 176.600 0.057 0.000 0.984 267 E CA 1.040 57.477 56.400 0.062 0.000 0.800 267 E CB -0.091 29.636 29.700 0.044 0.000 0.758 267 E HN 0.535 nan 8.360 nan 0.000 0.448 268 N N 0.099 118.825 118.700 0.044 0.000 2.466 268 N HA 0.030 4.771 4.740 0.001 0.000 0.211 268 N C 0.604 176.150 175.510 0.059 0.000 1.256 268 N CA 0.623 53.687 53.050 0.024 0.000 0.840 268 N CB -0.105 38.366 38.487 -0.026 0.000 1.079 268 N HN 0.180 nan 8.380 nan 0.000 0.466 269 G N 0.877 109.743 108.800 0.109 0.000 1.932 269 G HA2 -0.304 3.657 3.960 0.001 0.000 0.239 269 G HA3 -0.304 3.657 3.960 0.001 0.000 0.239 269 G C 0.112 175.131 174.900 0.199 0.000 0.697 269 G CA -0.006 45.203 45.100 0.181 0.000 0.927 269 G HN 0.696 nan 8.290 nan 0.000 0.376 270 W N 0.327 121.612 121.300 -0.025 0.000 2.582 270 W HA 0.238 4.899 4.660 0.002 0.000 0.336 270 W C 0.378 176.930 176.519 0.056 0.000 1.152 270 W CA 0.275 57.578 57.345 -0.070 0.000 1.347 270 W CB 0.505 29.865 29.460 -0.167 0.000 1.173 270 W HN 0.456 nan 8.180 nan 0.000 0.575 271 Q N 3.449 122.729 119.800 -0.866 0.000 2.309 271 Q HA 0.641 4.982 4.340 0.001 0.000 0.273 271 Q C -1.316 173.901 176.000 -1.304 0.000 1.040 271 Q CA -0.701 54.530 55.803 -0.953 0.000 0.834 271 Q CB 2.026 30.483 28.738 -0.467 0.000 1.345 271 Q HN 0.683 nan 8.270 nan 0.000 0.414 272 A N 2.184 124.185 122.820 -1.365 0.000 2.594 272 A HA 0.901 5.222 4.320 0.001 0.000 0.291 272 A C -1.959 175.040 177.584 -0.975 0.000 1.105 272 A CA -0.495 50.971 52.037 -0.952 0.000 0.694 272 A CB 1.193 19.820 19.000 -0.621 0.000 1.291 272 A HN 0.540 nan 8.150 nan 0.000 0.410 273 F N -0.072 119.831 119.950 -0.078 0.000 2.576 273 F HA 0.604 5.132 4.527 0.002 0.000 0.313 273 F C 0.963 176.778 175.800 0.025 0.000 1.078 273 F CA -0.436 57.583 58.000 0.032 0.000 0.921 273 F CB 2.173 41.173 39.000 0.001 0.000 1.232 273 F HN 0.811 nan 8.300 nan 0.000 0.459 274 G N 0.722 109.718 108.800 0.326 0.000 2.398 274 G HA2 0.276 4.237 3.960 0.001 0.000 0.246 274 G HA3 0.276 4.237 3.960 0.001 0.000 0.246 274 G C -1.051 174.103 174.900 0.423 0.000 1.289 274 G CA -0.192 45.145 45.100 0.394 0.000 0.869 274 G HN 0.619 nan 8.290 nan 0.000 0.543 275 D N 0.948 121.576 120.400 0.380 0.000 2.264 275 D HA 0.563 5.204 4.640 0.001 0.000 0.250 275 D C -0.349 176.208 176.300 0.430 0.000 1.113 275 D CA -0.202 53.947 54.000 0.248 0.000 0.871 275 D CB 0.390 41.287 40.800 0.163 0.000 1.167 275 D HN 0.366 nan 8.370 nan 0.000 0.447 276 F N 0.517 120.531 119.950 0.108 0.000 2.689 276 F HA 0.292 4.820 4.527 0.001 0.000 0.314 276 F C -0.804 175.025 175.800 0.049 0.000 1.068 276 F CA -1.166 56.892 58.000 0.095 0.000 1.023 276 F CB -0.331 38.751 39.000 0.137 0.000 1.264 276 F HN 0.193 nan 8.300 nan 0.000 0.474 277 S N 1.794 117.574 115.700 0.134 0.000 2.634 277 S HA 0.541 5.012 4.470 0.001 0.000 0.261 277 S C -1.882 172.807 174.600 0.148 0.000 1.271 277 S CA -0.692 57.528 58.200 0.034 0.000 0.985 277 S CB 1.088 64.318 63.200 0.050 0.000 0.968 277 S HN 0.726 nan 8.310 nan 0.000 0.568 278 P HA -0.028 nan 4.420 nan 0.000 0.230 278 P C 1.344 178.722 177.300 0.130 0.000 1.158 278 P CA 1.228 64.401 63.100 0.121 0.000 0.769 278 P CB -0.522 31.203 31.700 0.043 0.000 0.807 279 T N -3.779 110.844 114.554 0.116 0.000 3.023 279 T HA -0.037 4.314 4.350 0.001 0.000 0.266 279 T C 1.179 175.948 174.700 0.115 0.000 1.093 279 T CA 0.721 62.879 62.100 0.097 0.000 1.129 279 T CB -0.751 68.163 68.868 0.078 0.000 0.899 279 T HN -0.020 nan 8.240 nan 0.000 0.491 280 D N 1.336 121.832 120.400 0.161 0.000 2.336 280 D HA 0.106 4.746 4.640 0.001 0.000 0.229 280 D C 0.436 176.763 176.300 0.046 0.000 1.061 280 D CA 0.162 54.232 54.000 0.116 0.000 0.875 280 D CB 0.398 41.305 40.800 0.178 0.000 0.904 280 D HN 0.348 nan 8.370 nan 0.000 0.525 281 V N 1.525 121.491 119.914 0.087 0.000 2.966 281 V HA -0.013 4.108 4.120 0.001 0.000 0.378 281 V C 0.304 176.425 176.094 0.044 0.000 1.279 281 V CA -0.633 61.686 62.300 0.032 0.000 1.439 281 V CB -1.310 30.562 31.823 0.082 0.000 1.451 281 V HN 0.178 nan 8.190 nan 0.000 0.570 282 H N 3.737 122.796 119.070 -0.018 0.000 3.218 282 H HA -0.091 4.466 4.556 0.002 0.000 0.259 282 H C 1.179 176.529 175.328 0.036 0.000 0.834 282 H CA 0.674 56.728 56.048 0.010 0.000 1.424 282 H CB 0.184 29.950 29.762 0.006 0.000 1.405 282 H HN 0.355 nan 8.280 nan 0.000 0.520 283 K N 4.377 124.505 120.400 -0.452 0.000 2.914 283 K HA -0.393 3.928 4.320 0.001 0.000 0.253 283 K C 0.630 177.164 176.600 -0.111 0.000 0.986 283 K CA 1.454 57.559 56.287 -0.303 0.000 0.730 283 K CB -1.293 30.949 32.500 -0.430 0.000 1.228 283 K HN 1.028 nan 8.250 nan 0.000 0.483 284 Q N -3.592 116.127 119.800 -0.135 0.000 2.324 284 Q HA -0.268 4.073 4.340 0.001 0.000 0.200 284 Q C -0.147 175.627 176.000 -0.376 0.000 0.645 284 Q CA 2.034 57.679 55.803 -0.262 0.000 1.377 284 Q CB -1.211 27.289 28.738 -0.398 0.000 1.486 284 Q HN 0.559 nan 8.270 nan 0.000 0.796 285 Y N -1.338 118.963 120.300 0.001 0.000 2.706 285 Y HA 0.642 5.192 4.550 0.001 0.000 0.255 285 Y C 0.343 176.276 175.900 0.055 0.000 1.163 285 Y CA 0.406 58.523 58.100 0.029 0.000 1.174 285 Y CB 1.582 40.065 38.460 0.038 0.000 1.200 285 Y HN 0.234 nan 8.280 nan 0.000 0.544 286 A N 0.273 123.183 122.820 0.151 0.000 2.599 286 A HA 0.782 5.103 4.320 0.001 0.000 0.294 286 A C -1.770 175.814 177.584 0.000 0.000 1.055 286 A CA -0.526 51.576 52.037 0.107 0.000 0.683 286 A CB 0.920 20.022 19.000 0.169 0.000 1.278 286 A HN 0.146 nan 8.150 nan 0.000 0.412 287 I N 1.353 121.884 120.570 -0.065 0.000 2.512 287 I HA 0.384 4.555 4.170 0.001 0.000 0.287 287 I C -0.891 175.146 176.117 -0.133 0.000 1.069 287 I CA -0.892 60.285 61.300 -0.205 0.000 1.056 287 I CB 2.150 39.907 38.000 -0.404 0.000 1.229 287 I HN 0.346 nan 8.210 nan 0.000 0.429 288 V N 7.139 126.910 119.914 -0.238 0.000 2.364 288 V HA 0.492 4.613 4.120 0.001 0.000 0.272 288 V C -0.395 175.704 176.094 0.009 0.000 1.036 288 V CA -0.329 61.781 62.300 -0.317 0.000 0.880 288 V CB 0.562 32.096 31.823 -0.483 0.000 0.991 288 V HN 0.573 nan 8.190 nan 0.000 0.460 289 F N 3.057 122.941 119.950 -0.111 0.000 2.662 289 F HA 0.870 5.398 4.527 0.001 0.000 0.312 289 F C -0.674 175.200 175.800 0.123 0.000 1.113 289 F CA -1.783 56.249 58.000 0.054 0.000 0.951 289 F CB 1.576 40.616 39.000 0.067 0.000 1.344 289 F HN 0.195 nan 8.300 nan 0.000 0.462 290 R N 0.708 121.347 120.500 0.231 0.000 2.540 290 R HA 0.609 4.949 4.340 0.001 0.000 0.287 290 R C -0.196 176.215 176.300 0.185 0.000 0.980 290 R CA -0.553 55.607 56.100 0.100 0.000 0.966 290 R CB 1.811 32.184 30.300 0.122 0.000 1.106 290 R HN 0.937 nan 8.270 nan 0.000 0.480 291 T N -0.060 114.528 114.554 0.057 0.000 2.788 291 T HA 0.454 4.805 4.350 0.001 0.000 0.287 291 T C -2.193 172.495 174.700 -0.021 0.000 1.007 291 T CA -1.422 60.657 62.100 -0.035 0.000 1.005 291 T CB 1.207 69.997 68.868 -0.130 0.000 1.012 291 T HN 0.357 nan 8.240 nan 0.000 0.530 292 P HA 0.433 nan 4.420 nan 0.000 0.301 292 P C -2.934 174.418 177.300 0.088 0.000 1.350 292 P CA -2.538 60.555 63.100 -0.011 0.000 0.941 292 P CB 1.354 33.004 31.700 -0.084 0.000 1.128 293 P HA -0.022 nan 4.420 nan 0.000 0.268 293 P C -0.240 177.083 177.300 0.039 0.000 1.204 293 P CA 0.213 63.338 63.100 0.041 0.000 0.768 293 P CB 0.334 32.060 31.700 0.043 0.000 0.842 294 Y N 3.929 123.950 120.300 -0.466 0.000 2.335 294 Y HA -0.085 4.466 4.550 0.001 0.000 0.348 294 Y C 2.348 178.035 175.900 -0.355 0.000 1.280 294 Y CA 0.125 57.794 58.100 -0.719 0.000 1.504 294 Y CB 0.326 38.036 38.460 -1.249 0.000 1.366 294 Y HN 0.521 nan 8.280 nan 0.000 0.621 295 H N 0.429 118.798 119.070 -1.168 0.000 2.535 295 H HA 0.127 4.684 4.556 0.001 0.000 0.273 295 H C -0.167 174.851 175.328 -0.517 0.000 0.983 295 H CA 0.504 56.167 56.048 -0.642 0.000 1.238 295 H CB 0.293 29.712 29.762 -0.572 0.000 1.412 295 H HN 0.197 nan 8.280 nan 0.000 0.562 296 K N 1.071 120.855 120.400 -1.027 0.000 2.464 296 K HA 0.202 4.523 4.320 0.001 0.000 0.252 296 K C 0.730 177.225 176.600 -0.174 0.000 1.000 296 K CA -0.483 55.537 56.287 -0.444 0.000 0.951 296 K CB 0.891 33.138 32.500 -0.422 0.000 1.183 296 K HN -0.063 nan 8.250 nan 0.000 0.445 297 M N 1.441 120.972 119.600 -0.114 0.000 2.254 297 M HA 0.004 4.485 4.480 0.001 0.000 0.265 297 M C 0.060 176.338 176.300 -0.037 0.000 1.066 297 M CA 1.145 56.411 55.300 -0.057 0.000 1.123 297 M CB -0.377 32.200 32.600 -0.038 0.000 1.388 297 M HN 0.222 nan 8.290 nan 0.000 0.425 298 K N 1.893 122.268 120.400 -0.041 0.000 2.265 298 K HA 0.369 4.690 4.320 0.001 0.000 0.242 298 K C -0.199 176.379 176.600 -0.037 0.000 1.137 298 K CA 0.018 56.286 56.287 -0.031 0.000 1.082 298 K CB -0.571 31.914 32.500 -0.024 0.000 1.731 298 K HN 0.334 nan 8.250 nan 0.000 0.392 299 I N -2.150 118.395 120.570 -0.042 0.000 2.428 299 I HA 0.362 4.533 4.170 0.001 0.000 0.296 299 I C 0.512 176.595 176.117 -0.058 0.000 0.985 299 I CA -0.697 60.570 61.300 -0.055 0.000 1.260 299 I CB 1.861 39.809 38.000 -0.086 0.000 1.389 299 I HN 0.112 nan 8.210 nan 0.000 0.484 300 E N 3.784 123.951 120.200 -0.056 0.000 2.047 300 E HA -0.008 4.343 4.350 0.001 0.000 0.191 300 E C 0.305 176.861 176.600 -0.074 0.000 0.987 300 E CA 1.563 57.931 56.400 -0.053 0.000 0.799 300 E CB 0.115 29.788 29.700 -0.044 0.000 0.752 300 E HN 0.640 nan 8.360 nan 0.000 0.449 301 R N -0.782 119.654 120.500 -0.106 0.000 3.076 301 R HA 0.412 4.753 4.340 0.001 0.000 0.239 301 R C -2.493 173.662 176.300 -0.243 0.000 1.392 301 R CA -2.016 53.993 56.100 -0.153 0.000 1.044 301 R CB 0.558 30.778 30.300 -0.133 0.000 1.389 301 R HN -0.084 nan 8.270 nan 0.000 0.498 302 P HA 0.097 nan 4.420 nan 0.000 0.276 302 P C -0.755 176.327 177.300 -0.363 0.000 1.243 302 P CA -0.030 62.734 63.100 -0.560 0.000 0.768 302 P CB 0.917 32.026 31.700 -0.986 0.000 0.856 303 V N 4.381 124.098 119.914 -0.328 0.000 2.398 303 V HA 0.294 4.415 4.120 0.001 0.000 0.286 303 V C 0.730 176.685 176.094 -0.233 0.000 1.026 303 V CA -0.165 61.957 62.300 -0.297 0.000 0.868 303 V CB 1.435 32.978 31.823 -0.467 0.000 0.982 303 V HN 0.512 nan 8.190 nan 0.000 0.443 304 T N 4.592 119.030 114.554 -0.193 0.000 2.928 304 T HA 0.787 5.138 4.350 0.001 0.000 0.284 304 T C -0.175 174.404 174.700 -0.201 0.000 1.008 304 T CA -0.430 61.570 62.100 -0.166 0.000 1.057 304 T CB 1.776 70.536 68.868 -0.181 0.000 1.018 304 T HN 0.788 nan 8.240 nan 0.000 0.493 305 V N -1.157 118.639 119.914 -0.196 0.000 3.226 305 V HA 0.729 4.850 4.120 0.001 0.000 0.304 305 V C -1.599 174.263 176.094 -0.386 0.000 1.336 305 V CA -1.536 60.597 62.300 -0.277 0.000 1.066 305 V CB 1.317 33.229 31.823 0.148 0.000 1.087 305 V HN 0.781 nan 8.190 nan 0.000 0.451 306 F N 2.774 122.569 119.950 -0.258 0.000 2.425 306 F HA 0.853 5.381 4.527 0.001 0.000 0.331 306 F C -0.190 175.344 175.800 -0.444 0.000 1.085 306 F CA -1.007 56.743 58.000 -0.415 0.000 1.028 306 F CB 1.968 40.530 39.000 -0.730 0.000 1.177 306 F HN 0.582 nan 8.300 nan 0.000 0.487 307 L N 2.343 123.504 121.223 -0.102 0.000 2.446 307 L HA 0.507 4.848 4.340 0.001 0.000 0.268 307 L C -1.303 175.550 176.870 -0.027 0.000 0.975 307 L CA -0.847 53.822 54.840 -0.286 0.000 0.848 307 L CB 1.124 42.489 42.059 -1.156 0.000 1.225 307 L HN 0.891 nan 8.230 nan 0.000 0.410 308 Q N 3.241 123.130 119.800 0.149 0.000 2.301 308 Q HA 0.774 5.115 4.340 0.001 0.000 0.267 308 Q C -1.224 174.808 176.000 0.052 0.000 1.035 308 Q CA -1.039 54.829 55.803 0.110 0.000 0.856 308 Q CB 2.662 31.492 28.738 0.154 0.000 1.337 308 Q HN 0.725 nan 8.270 nan 0.000 0.450 309 L N 1.724 122.964 121.223 0.027 0.000 2.417 309 L HA 0.429 4.770 4.340 0.001 0.000 0.268 309 L C 0.040 176.926 176.870 0.028 0.000 1.158 309 L CA 0.024 54.873 54.840 0.016 0.000 0.819 309 L CB 0.547 42.607 42.059 0.002 0.000 1.112 309 L HN 0.696 nan 8.230 nan 0.000 0.458 310 K N 1.850 122.275 120.400 0.041 0.000 2.508 310 K HA 0.518 4.838 4.320 0.001 0.000 0.260 310 K C -1.136 175.475 176.600 0.018 0.000 0.949 310 K CA -1.012 55.291 56.287 0.027 0.000 0.834 310 K CB 1.992 34.518 32.500 0.042 0.000 1.365 310 K HN 0.373 nan 8.250 nan 0.000 0.437 311 R N 2.168 122.668 120.500 -0.000 0.000 2.297 311 R HA 0.194 4.535 4.340 0.001 0.000 0.308 311 R C 0.578 176.865 176.300 -0.022 0.000 1.029 311 R CA 0.034 56.127 56.100 -0.011 0.000 0.929 311 R CB 0.836 31.127 30.300 -0.016 0.000 1.046 311 R HN 0.587 nan 8.270 nan 0.000 0.461 312 K N 2.122 122.503 120.400 -0.032 0.000 2.283 312 K HA -0.078 4.243 4.320 0.001 0.000 0.202 312 K C 1.200 177.772 176.600 -0.047 0.000 1.048 312 K CA 1.198 57.454 56.287 -0.053 0.000 0.948 312 K CB 0.277 32.736 32.500 -0.068 0.000 0.742 312 K HN 0.458 nan 8.250 nan 0.000 0.458 313 R N -0.973 119.505 120.500 -0.037 0.000 1.966 313 R HA 0.073 4.414 4.340 0.001 0.000 0.191 313 R C 2.408 178.691 176.300 -0.028 0.000 1.542 313 R CA 0.687 56.767 56.100 -0.033 0.000 1.210 313 R CB -0.773 29.508 30.300 -0.030 0.000 1.039 313 R HN 0.162 nan 8.270 nan 0.000 0.476 314 G N -0.043 108.743 108.800 -0.025 0.000 2.505 314 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 314 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 314 G C 1.041 175.927 174.900 -0.023 0.000 1.145 314 G CA 1.709 46.796 45.100 -0.022 0.000 0.761 314 G HN 0.639 nan 8.290 nan 0.000 0.571 315 G N 0.091 108.877 108.800 -0.024 0.000 2.217 315 G HA2 -0.288 3.673 3.960 0.001 0.000 0.246 315 G HA3 -0.288 3.673 3.960 0.001 0.000 0.246 315 G C 0.377 175.262 174.900 -0.026 0.000 0.990 315 G CA 0.758 45.843 45.100 -0.026 0.000 0.627 315 G HN 1.004 nan 8.290 nan 0.000 0.522 316 D N 0.697 121.084 120.400 -0.022 0.000 2.362 316 D HA 0.429 5.070 4.640 0.001 0.000 0.238 316 D C 1.064 177.352 176.300 -0.020 0.000 1.212 316 D CA 0.726 54.713 54.000 -0.022 0.000 0.902 316 D CB 1.558 42.349 40.800 -0.017 0.000 1.180 316 D HN 1.150 nan 8.370 nan 0.000 0.445 317 V N -2.356 117.546 119.914 -0.020 0.000 3.165 317 V HA 0.774 4.895 4.120 0.001 0.000 0.307 317 V C -0.223 175.869 176.094 -0.004 0.000 1.281 317 V CA -0.400 61.891 62.300 -0.015 0.000 1.056 317 V CB 0.906 32.710 31.823 -0.030 0.000 1.178 317 V HN 0.931 nan 8.190 nan 0.000 0.475 318 S N -0.962 114.741 115.700 0.005 0.000 2.599 318 S HA 0.539 5.010 4.470 0.001 0.000 0.294 318 S C -0.875 173.736 174.600 0.018 0.000 1.094 318 S CA -0.706 57.503 58.200 0.014 0.000 0.931 318 S CB 1.533 64.746 63.200 0.021 0.000 1.093 318 S HN 0.812 nan 8.310 nan 0.000 0.488 319 D N 2.241 122.652 120.400 0.018 0.000 2.525 319 D HA 0.145 4.786 4.640 0.001 0.000 0.235 319 D C -0.103 176.217 176.300 0.034 0.000 1.137 319 D CA 0.722 54.731 54.000 0.016 0.000 0.868 319 D CB 0.641 41.450 40.800 0.016 0.000 1.180 319 D HN 0.529 nan 8.370 nan 0.000 0.465 320 S N 2.671 118.391 115.700 0.033 0.000 2.499 320 S HA 0.159 4.629 4.470 0.001 0.000 0.275 320 S C 0.625 175.283 174.600 0.098 0.000 1.257 320 S CA -0.670 57.577 58.200 0.078 0.000 1.050 320 S CB 1.443 64.686 63.200 0.071 0.000 0.937 320 S HN 0.194 nan 8.310 nan 0.000 0.490 321 K N 2.097 122.565 120.400 0.113 0.000 2.177 321 K HA 0.416 4.737 4.320 0.001 0.000 0.238 321 K C 0.040 176.734 176.600 0.157 0.000 1.015 321 K CA -0.557 55.800 56.287 0.117 0.000 0.922 321 K CB 0.696 33.247 32.500 0.084 0.000 1.127 321 K HN 0.631 nan 8.250 nan 0.000 0.469 322 Q N 0.371 120.240 119.800 0.115 0.000 2.309 322 Q HA 0.458 4.799 4.340 0.001 0.000 0.264 322 Q C -1.231 174.806 176.000 0.061 0.000 1.008 322 Q CA -0.619 55.220 55.803 0.061 0.000 0.853 322 Q CB 1.877 30.623 28.738 0.014 0.000 1.314 322 Q HN 0.414 nan 8.270 nan 0.000 0.448 323 F N 0.485 120.357 119.950 -0.130 0.000 2.569 323 F HA 0.452 4.980 4.527 0.001 0.000 0.312 323 F C -1.036 174.658 175.800 -0.176 0.000 1.109 323 F CA -0.457 57.470 58.000 -0.121 0.000 0.919 323 F CB 2.063 41.002 39.000 -0.101 0.000 1.211 323 F HN 0.322 nan 8.300 nan 0.000 0.446 324 T N 5.082 119.467 114.554 -0.282 0.000 2.786 324 T HA 0.343 4.694 4.350 0.001 0.000 0.283 324 T C -1.126 173.610 174.700 0.060 0.000 0.992 324 T CA -0.273 61.779 62.100 -0.079 0.000 0.954 324 T CB 0.422 69.255 68.868 -0.058 0.000 0.934 324 T HN 0.324 nan 8.240 nan 0.000 0.440 325 Y N 2.047 122.450 120.300 0.172 0.000 2.309 325 Y HA 0.426 4.977 4.550 0.002 0.000 0.327 325 Y C -0.092 175.830 175.900 0.035 0.000 1.172 325 Y CA -0.461 57.726 58.100 0.146 0.000 1.280 325 Y CB 0.560 38.903 38.460 -0.196 0.000 1.234 325 Y HN 0.536 nan 8.280 nan 0.000 0.512 326 Y N 2.924 123.302 120.300 0.130 0.000 2.468 326 Y HA 0.450 5.001 4.550 0.001 0.000 0.342 326 Y C -2.175 173.741 175.900 0.027 0.000 1.021 326 Y CA -3.029 55.091 58.100 0.034 0.000 1.079 326 Y CB 1.454 39.922 38.460 0.014 0.000 1.226 326 Y HN 0.437 nan 8.280 nan 0.000 0.460 327 P HA 0.193 nan 4.420 nan 0.000 0.272 327 P C -0.612 176.730 177.300 0.071 0.000 1.240 327 P CA -0.183 62.939 63.100 0.036 0.000 0.791 327 P CB 0.742 32.433 31.700 -0.015 0.000 0.978 328 L N 0.000 121.248 121.223 0.042 0.000 2.949 328 L HA 0.000 4.341 4.340 0.001 0.000 0.249 328 L CA 0.000 54.865 54.840 0.042 0.000 0.813 328 L CB 0.000 42.077 42.059 0.030 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502