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 1jd4_1_A DATA FIRST_RESID 215 DATA SEQUENCE NYFPQYPEYA IETARLRTFE AWPRNLKQKP HQLAEAGFFY TGVGDRVRCF DATA SEQUENCE SCGGGLMDWN DNDEPWEQHA LWLSQCRFVK LMKGQLYIDT VAAKPV 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 215 N HA 0.000 nan 4.740 nan 0.000 0.220 215 N C 0.000 175.622 175.510 0.187 0.000 1.280 215 N CA 0.000 53.119 53.050 0.115 0.000 0.885 215 N CB 0.000 38.529 38.487 0.069 0.000 1.341 216 Y N 2.576 122.936 120.300 0.099 0.000 2.328 216 Y HA 0.773 5.323 4.550 -0.000 0.000 0.337 216 Y C -1.501 174.547 175.900 0.248 0.000 1.008 216 Y CA -0.521 57.655 58.100 0.127 0.000 1.129 216 Y CB 0.424 38.938 38.460 0.090 0.000 1.185 216 Y HN 0.497 nan 8.280 nan 0.000 0.476 217 F N 6.407 125.819 119.950 -0.896 0.000 2.767 217 F HA 0.356 4.882 4.527 -0.000 0.000 0.317 217 F C -2.700 172.813 175.800 -0.480 0.000 1.119 217 F CA -1.738 55.797 58.000 -0.774 0.000 0.971 217 F CB 1.198 40.004 39.000 -0.323 0.000 1.251 217 F HN 0.400 nan 8.300 nan 0.000 0.450 218 P HA 0.002 nan 4.420 nan 0.000 0.263 218 P C -0.178 177.123 177.300 0.001 0.000 1.175 218 P CA 0.414 63.401 63.100 -0.187 0.000 0.761 218 P CB 0.851 32.532 31.700 -0.031 0.000 0.794 219 Q N 2.517 122.347 119.800 0.049 0.000 2.291 219 Q HA -0.108 4.232 4.340 -0.000 0.000 0.205 219 Q C -0.468 175.408 176.000 -0.207 0.000 0.970 219 Q CA 1.693 57.495 55.803 -0.001 0.000 0.876 219 Q CB -0.154 28.655 28.738 0.120 0.000 0.935 219 Q HN 0.519 nan 8.270 nan 0.000 0.455 220 Y N -0.962 119.428 120.300 0.150 0.000 2.592 220 Y HA 0.338 4.888 4.550 -0.000 0.000 0.354 220 Y C -2.033 173.909 175.900 0.071 0.000 1.063 220 Y CA -2.471 55.692 58.100 0.105 0.000 1.205 220 Y CB 1.616 40.177 38.460 0.169 0.000 1.106 220 Y HN 0.116 nan 8.280 nan 0.000 0.649 221 P HA -0.249 nan 4.420 nan 0.000 0.217 221 P C 1.452 178.723 177.300 -0.048 0.000 1.148 221 P CA 1.785 64.912 63.100 0.044 0.000 0.828 221 P CB 0.384 32.160 31.700 0.128 0.000 0.783 222 E N -0.827 119.280 120.200 -0.154 0.000 2.204 222 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 222 E C 0.827 177.163 176.600 -0.439 0.000 0.990 222 E CA 1.359 57.550 56.400 -0.348 0.000 0.821 222 E CB -1.102 28.277 29.700 -0.534 0.000 0.750 222 E HN 0.441 nan 8.360 nan 0.000 0.477 223 Y N 0.349 120.542 120.300 -0.177 0.000 2.683 223 Y HA 0.435 4.985 4.550 -0.000 0.000 0.297 223 Y C 2.106 177.685 175.900 -0.535 0.000 1.147 223 Y CA -0.242 57.676 58.100 -0.302 0.000 1.274 223 Y CB 0.570 38.782 38.460 -0.412 0.000 1.143 223 Y HN 0.124 nan 8.280 nan 0.000 0.527 224 A N 0.217 122.808 122.820 -0.380 0.000 1.933 224 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 224 A C 0.751 177.900 177.584 -0.724 0.000 1.175 224 A CA 0.955 52.533 52.037 -0.765 0.000 0.628 224 A CB -0.414 18.433 19.000 -0.254 0.000 0.814 224 A HN 0.285 nan 8.150 nan 0.000 0.444 225 I N -0.035 120.320 120.570 -0.359 0.000 2.474 225 I HA 0.095 4.264 4.170 -0.000 0.000 0.287 225 I C 1.424 177.416 176.117 -0.209 0.000 1.048 225 I CA -0.056 61.111 61.300 -0.222 0.000 1.383 225 I CB 1.002 38.937 38.000 -0.108 0.000 1.412 225 I HN 0.421 nan 8.210 nan 0.000 0.531 226 E N 2.867 122.981 120.200 -0.142 0.000 2.038 226 E HA -0.246 4.103 4.350 -0.000 0.000 0.195 226 E C 1.482 178.049 176.600 -0.055 0.000 1.000 226 E CA 2.253 58.601 56.400 -0.086 0.000 0.803 226 E CB 0.190 29.890 29.700 0.000 0.000 0.750 226 E HN 0.825 nan 8.360 nan 0.000 0.448 227 T N 0.923 115.458 114.554 -0.032 0.000 2.653 227 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 227 T C 1.891 176.582 174.700 -0.015 0.000 1.035 227 T CA 1.769 63.858 62.100 -0.020 0.000 1.154 227 T CB -0.442 68.423 68.868 -0.005 0.000 0.862 227 T HN 0.362 nan 8.240 nan 0.000 0.441 228 A N 1.284 124.100 122.820 -0.008 0.000 1.933 228 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 228 A C 2.405 180.018 177.584 0.048 0.000 1.175 228 A CA 1.508 53.575 52.037 0.051 0.000 0.628 228 A CB -0.500 18.544 19.000 0.073 0.000 0.814 228 A HN 0.412 nan 8.150 nan 0.000 0.444 229 R N -0.951 119.532 120.500 -0.028 0.000 2.075 229 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 229 R C 2.172 178.472 176.300 -0.001 0.000 1.126 229 R CA 1.111 57.144 56.100 -0.111 0.000 0.963 229 R CB -0.416 29.852 30.300 -0.053 0.000 0.858 229 R HN 0.563 nan 8.270 nan 0.000 0.435 230 L N 0.916 122.152 121.223 0.023 0.000 1.989 230 L HA -0.250 4.089 4.340 -0.000 0.000 0.211 230 L C 2.248 179.175 176.870 0.095 0.000 1.071 230 L CA 1.616 56.482 54.840 0.042 0.000 0.749 230 L CB -0.228 41.734 42.059 -0.161 0.000 0.890 230 L HN 0.214 nan 8.230 nan 0.000 0.431 231 R N -0.769 119.741 120.500 0.017 0.000 2.226 231 R HA -0.193 4.146 4.340 -0.000 0.000 0.246 231 R C 1.939 178.250 176.300 0.019 0.000 1.161 231 R CA 1.786 57.900 56.100 0.023 0.000 0.997 231 R CB -0.725 29.587 30.300 0.020 0.000 0.870 231 R HN 0.606 nan 8.270 nan 0.000 0.465 232 T N -2.642 111.873 114.554 -0.065 0.000 3.085 232 T HA -0.023 4.326 4.350 -0.000 0.000 0.263 232 T C 1.181 175.821 174.700 -0.100 0.000 1.127 232 T CA 0.493 62.505 62.100 -0.148 0.000 1.103 232 T CB -0.125 68.531 68.868 -0.354 0.000 0.921 232 T HN 0.118 nan 8.240 nan 0.000 0.510 233 F N 2.257 122.237 119.950 0.050 0.000 2.731 233 F HA 0.256 4.783 4.527 -0.000 0.000 0.304 233 F C 2.060 177.931 175.800 0.119 0.000 1.133 233 F CA -0.361 57.670 58.000 0.051 0.000 1.380 233 F CB -0.227 38.644 39.000 -0.216 0.000 1.079 233 F HN 0.401 nan 8.300 nan 0.000 0.550 234 E N 0.495 120.836 120.200 0.234 0.000 2.153 234 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 234 E C 1.812 178.526 176.600 0.190 0.000 0.988 234 E CA 1.278 57.781 56.400 0.172 0.000 0.811 234 E CB -0.227 29.539 29.700 0.109 0.000 0.746 234 E HN 0.287 nan 8.360 nan 0.000 0.466 235 A N 0.923 123.905 122.820 0.270 0.000 2.423 235 A HA 0.058 4.377 4.320 -0.000 0.000 0.246 235 A C 0.073 177.828 177.584 0.284 0.000 1.278 235 A CA -0.669 51.525 52.037 0.261 0.000 0.903 235 A CB -0.569 18.588 19.000 0.262 0.000 0.997 235 A HN 0.517 nan 8.150 nan 0.000 0.510 236 W N 2.091 123.387 121.300 -0.006 0.000 2.264 236 W HA 0.183 4.843 4.660 -0.000 0.000 0.331 236 W C -2.700 173.727 176.519 -0.153 0.000 1.364 236 W CA -1.929 55.240 57.345 -0.293 0.000 1.253 236 W CB 0.528 29.878 29.460 -0.184 0.000 1.215 236 W HN 0.091 nan 8.180 nan 0.000 0.561 237 P HA -0.098 nan 4.420 nan 0.000 0.252 237 P C 0.926 177.913 177.300 -0.522 0.000 1.183 237 P CA 0.685 63.394 63.100 -0.653 0.000 0.973 237 P CB -0.038 31.203 31.700 -0.764 0.000 0.990 238 R N 4.077 124.438 120.500 -0.233 0.000 2.140 238 R HA -0.301 4.039 4.340 -0.000 0.000 0.250 238 R C 1.729 177.969 176.300 -0.101 0.000 1.150 238 R CA 2.043 58.081 56.100 -0.104 0.000 0.966 238 R CB -0.373 29.896 30.300 -0.052 0.000 0.869 238 R HN 0.274 nan 8.270 nan 0.000 0.445 239 N N -0.419 118.203 118.700 -0.130 0.000 2.520 239 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 239 N C -0.611 174.843 175.510 -0.092 0.000 1.068 239 N CA 0.373 53.366 53.050 -0.094 0.000 0.911 239 N CB 0.035 38.468 38.487 -0.090 0.000 0.961 239 N HN 0.031 nan 8.380 nan 0.000 0.446 240 L N 0.967 122.104 121.223 -0.144 0.000 2.439 240 L HA 0.098 4.438 4.340 -0.000 0.000 0.269 240 L C 1.587 178.458 176.870 0.002 0.000 1.179 240 L CA 0.143 54.931 54.840 -0.087 0.000 0.828 240 L CB 0.655 42.611 42.059 -0.173 0.000 1.106 240 L HN -0.052 nan 8.230 nan 0.000 0.467 241 K N 0.846 121.262 120.400 0.027 0.000 2.057 241 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 241 K C 0.336 176.948 176.600 0.019 0.000 1.050 241 K CA 0.969 57.275 56.287 0.033 0.000 0.935 241 K CB -0.220 32.313 32.500 0.055 0.000 0.715 241 K HN 0.525 nan 8.250 nan 0.000 0.439 242 Q N 2.315 122.123 119.800 0.013 0.000 2.325 242 Q HA 0.026 4.365 4.340 -0.000 0.000 0.256 242 Q C -0.073 175.858 176.000 -0.114 0.000 1.142 242 Q CA 0.227 55.956 55.803 -0.125 0.000 0.902 242 Q CB 0.549 29.069 28.738 -0.364 0.000 1.350 242 Q HN 0.138 nan 8.270 nan 0.000 0.449 243 K N 2.908 123.208 120.400 -0.167 0.000 2.168 243 K HA 0.234 4.554 4.320 -0.000 0.000 0.258 243 K C -1.908 174.372 176.600 -0.533 0.000 1.010 243 K CA -1.505 54.669 56.287 -0.187 0.000 0.929 243 K CB 0.777 33.218 32.500 -0.098 0.000 0.998 243 K HN 0.105 nan 8.250 nan 0.000 0.479 244 P HA -0.175 nan 4.420 nan 0.000 0.215 244 P C 0.624 177.405 177.300 -0.866 0.000 1.157 244 P CA 1.556 63.944 63.100 -1.187 0.000 0.874 244 P CB -0.055 31.247 31.700 -0.664 0.000 0.790 245 H N -1.224 117.581 119.070 -0.441 0.000 2.426 245 H HA -0.149 4.406 4.556 -0.000 0.000 0.298 245 H C 2.162 177.313 175.328 -0.295 0.000 1.107 245 H CA 1.502 57.379 56.048 -0.284 0.000 1.298 245 H CB -0.108 29.557 29.762 -0.161 0.000 1.377 245 H HN 0.236 nan 8.280 nan 0.000 0.519 246 Q N 0.022 119.685 119.800 -0.228 0.000 1.965 246 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 246 Q C 2.377 178.162 176.000 -0.357 0.000 0.981 246 Q CA 1.415 57.077 55.803 -0.235 0.000 0.834 246 Q CB -0.152 28.448 28.738 -0.229 0.000 0.900 246 Q HN 0.388 nan 8.270 nan 0.000 0.426 247 L N 0.498 121.362 121.223 -0.598 0.000 2.089 247 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 247 L C 2.442 179.140 176.870 -0.286 0.000 1.079 247 L CA 1.242 55.729 54.840 -0.589 0.000 0.758 247 L CB -0.623 40.735 42.059 -1.167 0.000 0.891 247 L HN 0.276 nan 8.230 nan 0.000 0.433 248 A N -0.185 122.401 122.820 -0.390 0.000 1.858 248 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 248 A C 2.193 179.734 177.584 -0.073 0.000 1.190 248 A CA 1.762 53.723 52.037 -0.127 0.000 0.617 248 A CB -0.506 18.391 19.000 -0.171 0.000 0.827 248 A HN 0.461 nan 8.150 nan 0.000 0.443 249 E N -0.233 119.912 120.200 -0.091 0.000 2.153 249 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 249 E C 1.758 178.269 176.600 -0.150 0.000 0.988 249 E CA 0.844 57.247 56.400 0.004 0.000 0.811 249 E CB -0.248 29.485 29.700 0.054 0.000 0.746 249 E HN 0.592 nan 8.360 nan 0.000 0.466 250 A N 0.259 122.749 122.820 -0.550 0.000 2.276 250 A HA 0.284 4.604 4.320 -0.000 0.000 0.212 250 A C 1.510 178.699 177.584 -0.657 0.000 1.230 250 A CA 0.663 51.907 52.037 -1.322 0.000 0.844 250 A CB -0.552 17.854 19.000 -0.991 0.000 0.860 250 A HN 0.310 nan 8.150 nan 0.000 0.486 251 G N -1.864 106.869 108.800 -0.111 0.000 2.136 251 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 251 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 251 G C -0.082 174.721 174.900 -0.161 0.000 0.989 251 G CA 0.249 45.324 45.100 -0.043 0.000 0.682 251 G HN 0.401 nan 8.290 nan 0.000 0.522 252 F N -0.142 119.790 119.950 -0.030 0.000 2.470 252 F HA 0.773 5.300 4.527 -0.000 0.000 0.329 252 F C 0.534 176.360 175.800 0.043 0.000 1.072 252 F CA -1.131 56.830 58.000 -0.066 0.000 0.989 252 F CB 1.354 40.255 39.000 -0.163 0.000 1.193 252 F HN 0.179 nan 8.300 nan 0.000 0.481 253 F N 0.607 120.570 119.950 0.021 0.000 2.588 253 F HA 0.540 5.067 4.527 -0.000 0.000 0.314 253 F C -1.614 173.858 175.800 -0.548 0.000 1.069 253 F CA -1.668 56.073 58.000 -0.432 0.000 0.931 253 F CB 0.567 39.098 39.000 -0.782 0.000 1.260 253 F HN 0.357 nan 8.300 nan 0.000 0.465 254 Y N 2.059 121.728 120.300 -1.052 0.000 2.377 254 Y HA 0.273 4.823 4.550 -0.000 0.000 0.330 254 Y C 1.252 176.968 175.900 -0.307 0.000 1.108 254 Y CA -0.525 57.106 58.100 -0.781 0.000 1.308 254 Y CB 1.414 39.325 38.460 -0.915 0.000 1.216 254 Y HN 0.883 nan 8.280 nan 0.000 0.518 255 T N 4.450 118.833 114.554 -0.286 0.000 3.118 255 T HA 0.100 4.450 4.350 -0.000 0.000 0.260 255 T C 1.489 175.840 174.700 -0.583 0.000 1.139 255 T CA 1.096 63.006 62.100 -0.316 0.000 1.085 255 T CB -0.501 68.275 68.868 -0.153 0.000 0.934 255 T HN 1.074 nan 8.240 nan 0.000 0.518 256 G N 0.816 108.717 108.800 -1.499 0.000 2.267 256 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.257 256 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.257 256 G C 0.249 174.761 174.900 -0.646 0.000 0.998 256 G CA 0.202 44.598 45.100 -1.173 0.000 0.620 256 G HN 0.543 nan 8.290 nan 0.000 0.529 257 V N 1.059 120.732 119.914 -0.402 0.000 2.398 257 V HA 0.699 4.819 4.120 -0.000 0.000 0.286 257 V C 1.630 177.807 176.094 0.138 0.000 1.026 257 V CA 0.365 62.625 62.300 -0.067 0.000 0.868 257 V CB 0.632 32.426 31.823 -0.048 0.000 0.982 257 V HN 1.837 nan 8.190 nan 0.000 0.443 258 G N 4.834 113.712 108.800 0.131 0.000 2.690 258 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.334 258 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.334 258 G C 0.460 175.426 174.900 0.109 0.000 1.250 258 G CA 0.876 46.033 45.100 0.095 0.000 0.994 258 G HN 1.062 nan 8.290 nan 0.000 0.549 259 D N 0.500 120.966 120.400 0.109 0.000 2.571 259 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 259 D C 0.685 177.290 176.300 0.508 0.000 1.267 259 D CA -0.288 53.775 54.000 0.104 0.000 0.823 259 D CB -0.143 40.642 40.800 -0.025 0.000 1.056 259 D HN 0.595 nan 8.370 nan 0.000 0.494 260 R N 0.535 121.290 120.500 0.425 0.000 2.298 260 R HA 0.497 4.837 4.340 -0.000 0.000 0.310 260 R C 0.216 176.685 176.300 0.282 0.000 1.068 260 R CA -0.521 55.757 56.100 0.297 0.000 0.957 260 R CB 1.661 32.048 30.300 0.144 0.000 1.003 260 R HN 0.093 nan 8.270 nan 0.000 0.454 261 V N -0.182 119.807 119.914 0.126 0.000 3.074 261 V HA 0.691 4.810 4.120 -0.000 0.000 0.314 261 V C -0.271 175.702 176.094 -0.200 0.000 1.117 261 V CA -1.223 61.012 62.300 -0.108 0.000 1.014 261 V CB 2.400 34.095 31.823 -0.214 0.000 1.057 261 V HN 0.701 nan 8.190 nan 0.000 0.438 262 R N 0.547 120.723 120.500 -0.539 0.000 2.744 262 R HA 0.644 4.984 4.340 -0.000 0.000 0.279 262 R C -1.371 174.721 176.300 -0.346 0.000 0.977 262 R CA -0.455 55.368 56.100 -0.461 0.000 0.906 262 R CB 2.034 31.908 30.300 -0.710 0.000 1.197 262 R HN 0.992 nan 8.270 nan 0.000 0.463 263 C N 3.745 123.071 119.300 0.043 0.000 2.452 263 C HA 0.256 4.716 4.460 -0.000 0.000 0.379 263 C C 1.940 177.127 174.990 0.329 0.000 1.275 263 C CA -0.664 58.395 59.018 0.068 0.000 2.056 263 C CB -0.797 26.955 27.740 0.020 0.000 2.506 263 C HN 0.933 nan 8.230 nan 0.000 0.560 264 F N 4.076 124.194 119.950 0.279 0.000 2.234 264 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 264 F C 1.942 177.906 175.800 0.273 0.000 1.087 264 F CA 1.568 59.787 58.000 0.364 0.000 1.340 264 F CB -0.738 38.363 39.000 0.168 0.000 1.031 264 F HN 0.585 nan 8.300 nan 0.000 0.500 265 S N 0.691 115.930 115.700 -0.768 0.000 2.355 265 S HA -0.156 4.313 4.470 -0.000 0.000 0.216 265 S C 2.014 176.600 174.600 -0.023 0.000 1.037 265 S CA 0.522 58.430 58.200 -0.488 0.000 0.955 265 S CB -1.178 61.677 63.200 -0.575 0.000 0.877 265 S HN 0.678 nan 8.310 nan 0.000 0.488 266 C N 1.032 120.361 119.300 0.050 0.000 2.696 266 C HA 0.693 5.153 4.460 -0.000 0.000 0.264 266 C C 2.138 177.256 174.990 0.214 0.000 1.288 266 C CA -0.358 58.746 59.018 0.144 0.000 1.717 266 C CB -1.094 26.735 27.740 0.149 0.000 1.893 266 C HN 0.976 nan 8.230 nan 0.000 0.577 267 G N 0.651 109.634 108.800 0.306 0.000 2.175 267 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.265 267 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.265 267 G C 0.499 175.567 174.900 0.280 0.000 0.979 267 G CA 0.426 45.784 45.100 0.430 0.000 0.663 267 G HN 1.283 nan 8.290 nan 0.000 0.533 268 G N -0.131 108.810 108.800 0.235 0.000 2.442 268 G HA2 0.646 4.606 3.960 -0.000 0.000 0.249 268 G HA3 0.646 4.606 3.960 -0.000 0.000 0.249 268 G C 0.417 175.436 174.900 0.198 0.000 1.263 268 G CA 0.482 45.712 45.100 0.216 0.000 0.846 268 G HN 1.240 nan 8.290 nan 0.000 0.555 269 G N 0.451 109.330 108.800 0.131 0.000 2.461 269 G HA2 0.589 4.549 3.960 -0.000 0.000 0.323 269 G HA3 0.589 4.549 3.960 -0.000 0.000 0.323 269 G C -0.664 174.248 174.900 0.021 0.000 1.229 269 G CA -0.642 44.500 45.100 0.070 0.000 0.941 269 G HN 0.609 nan 8.290 nan 0.000 0.477 270 L N 2.029 123.245 121.223 -0.011 0.000 2.354 270 L HA 0.754 5.093 4.340 -0.000 0.000 0.269 270 L C 0.373 177.180 176.870 -0.104 0.000 1.005 270 L CA -0.872 53.856 54.840 -0.186 0.000 0.819 270 L CB 2.283 44.142 42.059 -0.333 0.000 1.311 270 L HN 0.750 nan 8.230 nan 0.000 0.423 271 M N -1.011 118.426 119.600 -0.272 0.000 3.502 271 M HA 0.563 5.043 4.480 -0.000 0.000 0.310 271 M C -1.081 175.073 176.300 -0.242 0.000 1.458 271 M CA -0.622 54.642 55.300 -0.061 0.000 0.782 271 M CB 1.339 33.937 32.600 -0.004 0.000 1.942 271 M HN 0.340 nan 8.290 nan 0.000 0.438 272 D N 0.041 120.419 120.400 -0.037 0.000 2.737 272 D HA -0.173 4.466 4.640 -0.000 0.000 0.233 272 D C -1.569 174.705 176.300 -0.044 0.000 1.155 272 D CA 1.144 55.112 54.000 -0.053 0.000 0.667 272 D CB -1.462 39.265 40.800 -0.122 0.000 1.060 272 D HN 0.586 nan 8.370 nan 0.000 0.427 273 W N 1.677 122.971 121.300 -0.011 0.000 2.712 273 W HA 0.049 4.709 4.660 -0.000 0.000 0.345 273 W C 1.573 178.101 176.519 0.015 0.000 1.424 273 W CA -0.113 57.242 57.345 0.018 0.000 1.375 273 W CB 0.036 29.537 29.460 0.068 0.000 1.483 273 W HN -0.022 nan 8.180 nan 0.000 0.561 274 N N 2.292 121.102 118.700 0.182 0.000 2.445 274 N HA -0.020 4.720 4.740 -0.000 0.000 0.264 274 N C 0.949 176.555 175.510 0.160 0.000 1.227 274 N CA -0.223 52.905 53.050 0.130 0.000 0.963 274 N CB 0.914 39.447 38.487 0.077 0.000 1.188 274 N HN 0.390 nan 8.380 nan 0.000 0.491 275 D N 0.481 120.947 120.400 0.109 0.000 2.158 275 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 275 D C 0.981 177.347 176.300 0.110 0.000 0.995 275 D CA 1.344 55.402 54.000 0.098 0.000 0.846 275 D CB -0.216 40.623 40.800 0.064 0.000 0.941 275 D HN 0.657 nan 8.370 nan 0.000 0.456 276 N N 1.085 119.849 118.700 0.107 0.000 2.449 276 N HA -0.071 4.669 4.740 -0.000 0.000 0.191 276 N C -0.559 175.036 175.510 0.143 0.000 1.161 276 N CA 0.221 53.335 53.050 0.106 0.000 0.863 276 N CB -0.041 38.495 38.487 0.082 0.000 0.980 276 N HN -0.055 nan 8.380 nan 0.000 0.458 277 D N 0.941 121.460 120.400 0.199 0.000 2.210 277 D HA 0.250 4.890 4.640 -0.000 0.000 0.249 277 D C -0.346 176.154 176.300 0.333 0.000 1.078 277 D CA -0.061 54.104 54.000 0.275 0.000 0.875 277 D CB 1.254 42.263 40.800 0.349 0.000 1.175 277 D HN 0.204 nan 8.370 nan 0.000 0.440 278 E N 2.102 122.506 120.200 0.339 0.000 2.187 278 E HA 0.222 4.572 4.350 -0.000 0.000 0.268 278 E C -1.741 175.142 176.600 0.472 0.000 0.896 278 E CA -1.841 54.761 56.400 0.336 0.000 0.766 278 E CB 2.238 32.116 29.700 0.298 0.000 1.142 278 E HN 0.036 nan 8.360 nan 0.000 0.408 279 P HA -0.217 nan 4.420 nan 0.000 0.213 279 P C 0.662 178.328 177.300 0.610 0.000 1.176 279 P CA 1.382 64.789 63.100 0.512 0.000 0.919 279 P CB 0.102 31.856 31.700 0.091 0.000 0.791 280 W N 0.115 121.674 121.300 0.431 0.000 2.318 280 W HA -0.203 4.457 4.660 -0.000 0.000 0.313 280 W C 2.664 179.459 176.519 0.459 0.000 1.221 280 W CA 1.038 58.607 57.345 0.374 0.000 1.266 280 W CB -0.476 29.071 29.460 0.145 0.000 1.150 280 W HN 0.084 nan 8.180 nan 0.000 0.496 281 E N -0.199 120.427 120.200 0.710 0.000 2.077 281 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 281 E C 2.239 179.066 176.600 0.378 0.000 0.989 281 E CA 1.201 57.901 56.400 0.500 0.000 0.800 281 E CB -0.078 29.824 29.700 0.337 0.000 0.746 281 E HN 0.153 nan 8.360 nan 0.000 0.452 282 Q N -0.278 119.769 119.800 0.412 0.000 2.084 282 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 282 Q C 1.970 178.279 176.000 0.515 0.000 0.978 282 Q CA 1.521 57.543 55.803 0.365 0.000 0.844 282 Q CB -0.644 28.210 28.738 0.193 0.000 0.898 282 Q HN 0.585 nan 8.270 nan 0.000 0.426 283 H N -0.037 119.356 119.070 0.539 0.000 2.253 283 H HA -0.160 4.396 4.556 -0.000 0.000 0.296 283 H C 1.895 177.443 175.328 0.366 0.000 1.074 283 H CA 1.345 57.709 56.048 0.527 0.000 1.263 283 H CB 0.235 30.306 29.762 0.516 0.000 1.363 283 H HN 0.308 nan 8.280 nan 0.000 0.489 284 A N 1.198 124.309 122.820 0.486 0.000 1.917 284 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 284 A C 2.521 180.171 177.584 0.110 0.000 1.182 284 A CA 1.537 53.737 52.037 0.271 0.000 0.633 284 A CB -0.909 18.315 19.000 0.373 0.000 0.819 284 A HN 0.532 nan 8.150 nan 0.000 0.448 285 L N -1.924 119.313 121.223 0.022 0.000 1.976 285 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 285 L C 2.521 179.178 176.870 -0.356 0.000 1.071 285 L CA 2.138 56.796 54.840 -0.303 0.000 0.746 285 L CB -0.373 41.325 42.059 -0.602 0.000 0.890 285 L HN 0.715 nan 8.230 nan 0.000 0.432 286 W N -0.387 120.983 121.300 0.116 0.000 2.539 286 W HA 0.079 4.738 4.660 -0.000 0.000 0.281 286 W C 1.090 177.683 176.519 0.124 0.000 1.220 286 W CA -0.197 57.206 57.345 0.095 0.000 1.332 286 W CB -0.001 29.501 29.460 0.070 0.000 1.095 286 W HN -0.036 nan 8.180 nan 0.000 0.571 287 L N 1.563 123.011 121.223 0.374 0.000 2.956 287 L HA 0.247 4.587 4.340 -0.000 0.000 0.232 287 L C 1.369 178.343 176.870 0.173 0.000 1.291 287 L CA -0.247 54.770 54.840 0.296 0.000 1.122 287 L CB -0.370 41.941 42.059 0.419 0.000 1.461 287 L HN -0.081 nan 8.230 nan 0.000 0.470 288 S N -0.946 114.825 115.700 0.117 0.000 2.419 288 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 288 S C 1.541 176.158 174.600 0.029 0.000 1.019 288 S CA 0.796 59.029 58.200 0.054 0.000 0.982 288 S CB -0.114 63.101 63.200 0.024 0.000 0.789 288 S HN 0.541 nan 8.310 nan 0.000 0.490 289 Q N 0.268 120.094 119.800 0.044 0.000 2.365 289 Q HA 0.201 4.541 4.340 -0.000 0.000 0.203 289 Q C 0.290 176.296 176.000 0.011 0.000 0.929 289 Q CA -0.072 55.747 55.803 0.026 0.000 0.948 289 Q CB -0.434 28.330 28.738 0.044 0.000 1.043 289 Q HN 0.626 nan 8.270 nan 0.000 0.505 290 C N 1.664 120.964 119.300 0.001 0.000 2.555 290 C HA 0.213 4.673 4.460 -0.000 0.000 0.385 290 C C 1.604 176.544 174.990 -0.083 0.000 1.296 290 C CA -0.467 58.535 59.018 -0.025 0.000 1.757 290 C CB -0.129 27.575 27.740 -0.061 0.000 2.445 290 C HN 0.335 nan 8.230 nan 0.000 0.571 291 R N 3.153 123.582 120.500 -0.118 0.000 2.193 291 R HA -0.031 4.308 4.340 -0.000 0.000 0.229 291 R C 1.472 177.663 176.300 -0.182 0.000 1.110 291 R CA 1.173 57.123 56.100 -0.251 0.000 0.988 291 R CB -0.594 29.358 30.300 -0.581 0.000 0.871 291 R HN 0.889 nan 8.270 nan 0.000 0.458 292 F N -0.029 119.794 119.950 -0.211 0.000 2.146 292 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 292 F C 1.742 177.513 175.800 -0.048 0.000 1.096 292 F CA 1.034 58.982 58.000 -0.085 0.000 1.275 292 F CB -0.236 38.730 39.000 -0.057 0.000 1.008 292 F HN -0.222 nan 8.300 nan 0.000 0.480 293 V N 0.831 120.646 119.914 -0.165 0.000 2.261 293 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 293 V C 2.332 178.195 176.094 -0.384 0.000 1.047 293 V CA 2.296 64.409 62.300 -0.312 0.000 1.015 293 V CB -0.940 30.746 31.823 -0.228 0.000 0.642 293 V HN 0.231 nan 8.190 nan 0.000 0.446 294 K N -0.055 120.195 120.400 -0.250 0.000 2.113 294 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 294 K C 1.933 178.389 176.600 -0.241 0.000 1.047 294 K CA 1.431 57.590 56.287 -0.212 0.000 0.928 294 K CB -0.362 32.043 32.500 -0.159 0.000 0.716 294 K HN 0.254 nan 8.250 nan 0.000 0.446 295 L N 0.083 121.147 121.223 -0.265 0.000 2.418 295 L HA 0.000 4.340 4.340 -0.000 0.000 0.218 295 L C 1.995 178.684 176.870 -0.302 0.000 1.125 295 L CA 1.031 55.731 54.840 -0.233 0.000 0.835 295 L CB -0.036 41.927 42.059 -0.161 0.000 0.953 295 L HN 0.198 nan 8.230 nan 0.000 0.454 296 M N -1.640 117.672 119.600 -0.480 0.000 2.718 296 M HA 0.093 4.573 4.480 -0.000 0.000 0.259 296 M C 1.790 177.726 176.300 -0.606 0.000 1.240 296 M CA 1.120 56.080 55.300 -0.567 0.000 1.210 296 M CB -0.510 31.594 32.600 -0.827 0.000 1.281 296 M HN -0.020 nan 8.290 nan 0.000 0.515 297 K N 0.212 120.164 120.400 -0.747 0.000 2.276 297 K HA 0.360 4.679 4.320 -0.000 0.000 0.198 297 K C 0.765 177.151 176.600 -0.356 0.000 1.052 297 K CA 0.830 56.685 56.287 -0.720 0.000 0.984 297 K CB 0.129 31.931 32.500 -1.162 0.000 0.836 297 K HN 0.448 nan 8.250 nan 0.000 0.490 298 G N 1.665 110.296 108.800 -0.282 0.000 2.663 298 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 298 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 298 G C 0.121 174.968 174.900 -0.088 0.000 1.246 298 G CA -0.111 44.896 45.100 -0.155 0.000 0.795 298 G HN 0.069 nan 8.290 nan 0.000 0.627 299 Q N -0.061 119.697 119.800 -0.070 0.000 2.291 299 Q HA 0.097 4.437 4.340 -0.000 0.000 0.206 299 Q C 2.657 178.644 176.000 -0.022 0.000 0.976 299 Q CA 2.260 58.037 55.803 -0.044 0.000 0.875 299 Q CB -0.205 28.505 28.738 -0.048 0.000 0.927 299 Q HN 0.670 nan 8.270 nan 0.000 0.450 300 L N -1.037 120.175 121.223 -0.019 0.000 1.994 300 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 300 L C 2.099 178.963 176.870 -0.009 0.000 1.071 300 L CA 1.640 56.468 54.840 -0.019 0.000 0.745 300 L CB -0.681 41.366 42.059 -0.021 0.000 0.892 300 L HN 0.325 nan 8.230 nan 0.000 0.431 301 Y N 0.946 121.180 120.300 -0.108 0.000 2.069 301 Y HA -0.342 4.208 4.550 -0.000 0.000 0.278 301 Y C 2.477 178.322 175.900 -0.092 0.000 1.175 301 Y CA 1.917 59.950 58.100 -0.112 0.000 1.134 301 Y CB -0.198 38.160 38.460 -0.171 0.000 0.965 301 Y HN 0.027 nan 8.280 nan 0.000 0.498 302 I N 0.129 120.780 120.570 0.136 0.000 2.118 302 I HA -0.373 3.796 4.170 -0.000 0.000 0.241 302 I C 2.040 178.119 176.117 -0.064 0.000 1.070 302 I CA 1.834 63.164 61.300 0.051 0.000 1.327 302 I CB -0.717 37.305 38.000 0.037 0.000 1.034 302 I HN 0.300 nan 8.210 nan 0.000 0.405 303 D N 0.678 121.042 120.400 -0.061 0.000 2.123 303 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 303 D C 2.187 178.422 176.300 -0.109 0.000 0.992 303 D CA 1.787 55.743 54.000 -0.073 0.000 0.833 303 D CB -0.434 40.332 40.800 -0.057 0.000 0.954 303 D HN 0.318 nan 8.370 nan 0.000 0.455 304 T N 0.662 115.128 114.554 -0.147 0.000 2.674 304 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 304 T C 2.294 176.863 174.700 -0.219 0.000 1.039 304 T CA 1.020 63.012 62.100 -0.181 0.000 1.150 304 T CB -0.484 68.249 68.868 -0.224 0.000 0.864 304 T HN -0.032 nan 8.240 nan 0.000 0.427 305 V N 1.816 121.540 119.914 -0.317 0.000 2.392 305 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 305 V C 2.844 178.827 176.094 -0.186 0.000 1.059 305 V CA 1.687 63.818 62.300 -0.283 0.000 1.051 305 V CB -1.169 30.465 31.823 -0.314 0.000 0.658 305 V HN 0.554 nan 8.190 nan 0.000 0.455 306 A N -0.577 122.150 122.820 -0.155 0.000 2.067 306 A HA 0.071 4.391 4.320 -0.000 0.000 0.219 306 A C 2.259 179.772 177.584 -0.118 0.000 1.158 306 A CA 1.772 53.729 52.037 -0.133 0.000 0.661 306 A CB -0.380 18.560 19.000 -0.100 0.000 0.801 306 A HN 0.571 nan 8.150 nan 0.000 0.452 307 A N -0.443 122.310 122.820 -0.112 0.000 2.014 307 A HA 0.210 4.529 4.320 -0.000 0.000 0.210 307 A C 1.068 178.600 177.584 -0.087 0.000 1.188 307 A CA 0.046 52.029 52.037 -0.090 0.000 0.731 307 A CB -0.128 18.825 19.000 -0.079 0.000 0.858 307 A HN 0.414 nan 8.150 nan 0.000 0.464 308 K N 1.217 121.556 120.400 -0.102 0.000 2.543 308 K HA -0.005 4.315 4.320 -0.000 0.000 0.279 308 K C -1.264 175.293 176.600 -0.071 0.000 1.001 308 K CA -0.097 56.138 56.287 -0.087 0.000 1.088 308 K CB 0.508 32.949 32.500 -0.098 0.000 0.863 308 K HN 0.325 nan 8.250 nan 0.000 0.488 309 P HA -0.168 nan 4.420 nan 0.000 0.210 309 P C 0.916 178.195 177.300 -0.035 0.000 1.189 309 P CA 1.004 64.081 63.100 -0.039 0.000 0.920 309 P CB 0.106 31.789 31.700 -0.029 0.000 0.782 310 V N 0.000 119.898 119.914 -0.027 0.000 2.409 310 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 310 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 310 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556