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 1q4q_1_I DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKP 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 216 Y HA 0.000 nan 4.550 nan 0.000 0.201 216 Y C 0.000 176.017 175.900 0.195 0.000 1.272 216 Y CA 0.000 58.177 58.100 0.128 0.000 1.940 216 Y CB 0.000 38.514 38.460 0.091 0.000 1.050 217 F N 7.687 127.274 119.950 -0.604 0.000 2.749 217 F HA 0.604 5.131 4.527 -0.000 0.000 0.339 217 F C -2.880 172.615 175.800 -0.508 0.000 1.211 217 F CA -1.999 55.656 58.000 -0.574 0.000 1.099 217 F CB 1.713 40.576 39.000 -0.229 0.000 1.359 217 F HN 0.299 nan 8.300 nan 0.000 0.549 218 P HA 0.173 nan 4.420 nan 0.000 0.268 218 P C -0.004 177.399 177.300 0.171 0.000 1.205 218 P CA 0.057 63.112 63.100 -0.074 0.000 0.771 218 P CB 1.042 32.783 31.700 0.070 0.000 0.858 219 Q N 1.628 121.495 119.800 0.111 0.000 2.245 219 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 219 Q C -0.317 175.491 176.000 -0.320 0.000 0.955 219 Q CA 1.538 57.301 55.803 -0.068 0.000 0.870 219 Q CB -0.112 28.601 28.738 -0.041 0.000 0.945 219 Q HN 0.506 nan 8.270 nan 0.000 0.461 220 Y N -1.342 119.105 120.300 0.244 0.000 2.562 220 Y HA 0.330 4.880 4.550 -0.000 0.000 0.363 220 Y C -1.946 174.073 175.900 0.199 0.000 0.991 220 Y CA -2.350 55.881 58.100 0.219 0.000 1.121 220 Y CB 1.270 39.909 38.460 0.298 0.000 1.159 220 Y HN 0.117 nan 8.280 nan 0.000 0.651 221 P HA -0.258 nan 4.420 nan 0.000 0.217 221 P C 1.548 178.854 177.300 0.010 0.000 1.148 221 P CA 1.832 64.989 63.100 0.094 0.000 0.834 221 P CB 0.357 32.038 31.700 -0.031 0.000 0.783 222 E N -0.793 119.362 120.200 -0.076 0.000 2.267 222 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 222 E C 0.299 176.664 176.600 -0.390 0.000 0.998 222 E CA 1.295 57.531 56.400 -0.273 0.000 0.830 222 E CB -1.062 28.387 29.700 -0.420 0.000 0.751 222 E HN 0.425 nan 8.360 nan 0.000 0.491 223 Y N 0.331 120.566 120.300 -0.108 0.000 2.783 223 Y HA 0.474 5.024 4.550 -0.000 0.000 0.382 223 Y C 1.382 177.062 175.900 -0.367 0.000 1.076 223 Y CA -0.259 57.703 58.100 -0.229 0.000 1.530 223 Y CB 0.870 39.085 38.460 -0.409 0.000 1.546 223 Y HN 0.137 nan 8.280 nan 0.000 0.537 224 A N 0.157 122.819 122.820 -0.264 0.000 1.973 224 A HA 0.154 4.474 4.320 -0.000 0.000 0.210 224 A C 0.646 177.965 177.584 -0.442 0.000 1.200 224 A CA 0.359 52.062 52.037 -0.556 0.000 0.707 224 A CB 0.304 19.188 19.000 -0.193 0.000 0.862 224 A HN 0.279 nan 8.150 nan 0.000 0.461 225 I N 1.291 121.730 120.570 -0.218 0.000 2.416 225 I HA 0.090 4.260 4.170 -0.000 0.000 0.288 225 I C 1.357 177.402 176.117 -0.120 0.000 1.051 225 I CA 0.053 61.273 61.300 -0.134 0.000 1.375 225 I CB 0.677 38.634 38.000 -0.072 0.000 1.407 225 I HN 0.537 nan 8.210 nan 0.000 0.516 226 E N 3.602 123.741 120.200 -0.102 0.000 2.070 226 E HA -0.234 4.116 4.350 -0.000 0.000 0.197 226 E C 1.344 177.903 176.600 -0.068 0.000 1.004 226 E CA 2.207 58.552 56.400 -0.091 0.000 0.805 226 E CB 0.341 30.002 29.700 -0.065 0.000 0.744 226 E HN 0.717 nan 8.360 nan 0.000 0.451 227 T N 0.329 114.858 114.554 -0.041 0.000 2.881 227 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 227 T C 1.646 176.353 174.700 0.012 0.000 1.068 227 T CA 0.940 63.030 62.100 -0.017 0.000 1.131 227 T CB -0.184 68.683 68.868 -0.002 0.000 0.871 227 T HN 0.335 nan 8.240 nan 0.000 0.479 228 A N 1.903 124.732 122.820 0.016 0.000 1.855 228 A HA -0.058 4.262 4.320 -0.000 0.000 0.215 228 A C 2.387 180.046 177.584 0.126 0.000 1.191 228 A CA 1.147 53.228 52.037 0.073 0.000 0.613 228 A CB -0.454 18.583 19.000 0.062 0.000 0.829 228 A HN 0.372 nan 8.150 nan 0.000 0.442 229 R N -0.592 119.955 120.500 0.079 0.000 2.091 229 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 229 R C 2.097 178.491 176.300 0.156 0.000 1.136 229 R CA 1.421 57.550 56.100 0.047 0.000 0.959 229 R CB -0.575 29.764 30.300 0.065 0.000 0.856 229 R HN 0.499 nan 8.270 nan 0.000 0.437 230 L N 0.433 121.726 121.223 0.117 0.000 2.042 230 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 230 L C 2.499 179.479 176.870 0.182 0.000 1.076 230 L CA 1.205 56.132 54.840 0.145 0.000 0.749 230 L CB -0.342 41.703 42.059 -0.023 0.000 0.893 230 L HN 0.134 nan 8.230 nan 0.000 0.432 231 R N -0.259 120.304 120.500 0.105 0.000 2.200 231 R HA -0.141 4.198 4.340 -0.000 0.000 0.234 231 R C 2.169 178.517 176.300 0.080 0.000 1.127 231 R CA 1.749 57.903 56.100 0.089 0.000 0.989 231 R CB -1.034 29.310 30.300 0.074 0.000 0.869 231 R HN 0.553 nan 8.270 nan 0.000 0.459 232 T N -3.292 111.277 114.554 0.025 0.000 3.081 232 T HA 0.027 4.377 4.350 -0.000 0.000 0.255 232 T C 1.260 175.891 174.700 -0.116 0.000 1.113 232 T CA 0.152 62.197 62.100 -0.092 0.000 1.082 232 T CB -0.229 68.463 68.868 -0.293 0.000 0.939 232 T HN 0.033 nan 8.240 nan 0.000 0.506 233 F N 1.953 121.938 119.950 0.059 0.000 2.695 233 F HA 0.393 4.920 4.527 -0.000 0.000 0.301 233 F C 1.041 176.909 175.800 0.113 0.000 1.182 233 F CA -0.591 57.428 58.000 0.030 0.000 1.412 233 F CB -0.299 38.582 39.000 -0.198 0.000 1.056 233 F HN 0.256 nan 8.300 nan 0.000 0.522 234 E N 0.360 120.700 120.200 0.233 0.000 2.316 234 E HA 0.394 4.744 4.350 -0.000 0.000 0.275 234 E C 0.906 177.646 176.600 0.235 0.000 1.029 234 E CA 0.615 57.131 56.400 0.192 0.000 0.871 234 E CB 0.695 30.475 29.700 0.133 0.000 1.022 234 E HN 0.318 nan 8.360 nan 0.000 0.418 235 A N 4.239 127.174 122.820 0.191 0.000 3.410 235 A HA -0.165 4.155 4.320 -0.000 0.000 0.253 235 A C 0.043 177.707 177.584 0.133 0.000 1.178 235 A CA 0.640 52.781 52.037 0.173 0.000 1.334 235 A CB -2.125 17.008 19.000 0.221 0.000 1.097 235 A HN 0.819 nan 8.150 nan 0.000 0.921 236 W N 2.205 123.436 121.300 -0.115 0.000 2.397 236 W HA 0.391 5.051 4.660 -0.000 0.000 0.327 236 W C -2.491 173.921 176.519 -0.179 0.000 1.421 236 W CA -0.573 56.559 57.345 -0.355 0.000 1.288 236 W CB 0.182 29.519 29.460 -0.205 0.000 1.312 236 W HN 0.262 nan 8.180 nan 0.000 0.559 237 P HA -0.094 nan 4.420 nan 0.000 0.257 237 P C 0.690 177.680 177.300 -0.516 0.000 1.162 237 P CA 0.846 63.579 63.100 -0.612 0.000 0.762 237 P CB 0.370 31.664 31.700 -0.677 0.000 0.753 238 R N 2.858 123.222 120.500 -0.227 0.000 2.115 238 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 238 R C 1.811 178.053 176.300 -0.097 0.000 1.100 238 R CA 1.006 57.042 56.100 -0.107 0.000 0.980 238 R CB -0.261 30.011 30.300 -0.046 0.000 0.875 238 R HN 0.587 nan 8.270 nan 0.000 0.445 239 N N 0.446 119.072 118.700 -0.124 0.000 2.494 239 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 239 N C -0.294 175.166 175.510 -0.083 0.000 1.076 239 N CA -0.078 52.921 53.050 -0.085 0.000 0.908 239 N CB 0.230 38.670 38.487 -0.079 0.000 0.967 239 N HN -0.054 nan 8.380 nan 0.000 0.449 240 L N 2.115 123.249 121.223 -0.148 0.000 2.455 240 L HA 0.021 4.361 4.340 -0.000 0.000 0.272 240 L C 1.284 178.160 176.870 0.010 0.000 1.174 240 L CA 0.398 55.180 54.840 -0.098 0.000 0.869 240 L CB 1.066 42.974 42.059 -0.252 0.000 1.130 240 L HN -0.066 nan 8.230 nan 0.000 0.474 241 K N 1.736 122.162 120.400 0.044 0.000 2.442 241 K HA -0.061 4.259 4.320 -0.000 0.000 0.198 241 K C 0.129 176.764 176.600 0.059 0.000 1.042 241 K CA 0.544 56.864 56.287 0.054 0.000 0.958 241 K CB -0.210 32.328 32.500 0.062 0.000 0.766 241 K HN 0.548 nan 8.250 nan 0.000 0.474 242 Q N 1.478 121.322 119.800 0.074 0.000 2.349 242 Q HA 0.141 4.481 4.340 -0.000 0.000 0.254 242 Q C -0.339 175.658 176.000 -0.005 0.000 0.980 242 Q CA -0.109 55.674 55.803 -0.032 0.000 0.924 242 Q CB 1.145 29.747 28.738 -0.226 0.000 1.209 242 Q HN -0.200 nan 8.270 nan 0.000 0.445 243 K N 3.287 123.619 120.400 -0.112 0.000 2.098 243 K HA 0.222 4.542 4.320 -0.000 0.000 0.257 243 K C -1.748 174.524 176.600 -0.547 0.000 0.999 243 K CA -2.338 53.848 56.287 -0.168 0.000 0.924 243 K CB 0.237 32.683 32.500 -0.090 0.000 1.028 243 K HN 0.201 nan 8.250 nan 0.000 0.466 244 P HA -0.196 nan 4.420 nan 0.000 0.216 244 P C 1.196 177.926 177.300 -0.950 0.000 1.153 244 P CA 1.387 63.697 63.100 -1.318 0.000 0.858 244 P CB 0.096 31.324 31.700 -0.786 0.000 0.789 245 H N 0.132 118.900 119.070 -0.504 0.000 2.353 245 H HA -0.110 4.446 4.556 -0.000 0.000 0.300 245 H C 1.898 177.045 175.328 -0.301 0.000 1.090 245 H CA 1.774 57.627 56.048 -0.325 0.000 1.327 245 H CB -0.195 29.460 29.762 -0.178 0.000 1.383 245 H HN 0.214 nan 8.280 nan 0.000 0.508 246 Q N 0.122 119.836 119.800 -0.142 0.000 2.061 246 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 246 Q C 2.737 178.578 176.000 -0.264 0.000 0.984 246 Q CA 1.554 57.279 55.803 -0.131 0.000 0.846 246 Q CB -0.245 28.420 28.738 -0.121 0.000 0.902 246 Q HN 0.344 nan 8.270 nan 0.000 0.421 247 L N 0.702 121.647 121.223 -0.462 0.000 2.012 247 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 247 L C 2.619 179.343 176.870 -0.244 0.000 1.073 247 L CA 1.202 55.783 54.840 -0.432 0.000 0.748 247 L CB -0.655 40.860 42.059 -0.907 0.000 0.891 247 L HN 0.292 nan 8.230 nan 0.000 0.431 248 A N -0.278 122.280 122.820 -0.438 0.000 1.898 248 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 248 A C 2.158 179.642 177.584 -0.166 0.000 1.181 248 A CA 1.607 53.508 52.037 -0.227 0.000 0.620 248 A CB -0.451 18.356 19.000 -0.322 0.000 0.819 248 A HN 0.459 nan 8.150 nan 0.000 0.442 249 E N -0.125 119.975 120.200 -0.168 0.000 2.085 249 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 249 E C 1.874 178.431 176.600 -0.072 0.000 0.994 249 E CA 1.104 57.505 56.400 0.001 0.000 0.801 249 E CB -0.278 29.483 29.700 0.101 0.000 0.743 249 E HN 0.600 nan 8.360 nan 0.000 0.453 250 A N 0.044 122.555 122.820 -0.514 0.000 2.261 250 A HA 0.269 4.589 4.320 -0.000 0.000 0.208 250 A C 1.566 178.779 177.584 -0.617 0.000 1.223 250 A CA 0.764 52.057 52.037 -1.241 0.000 0.833 250 A CB -0.483 17.844 19.000 -1.122 0.000 0.830 250 A HN 0.350 nan 8.150 nan 0.000 0.483 251 G N -2.027 106.631 108.800 -0.237 0.000 2.157 251 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 251 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 251 G C -0.028 174.697 174.900 -0.292 0.000 0.979 251 G CA 0.109 45.039 45.100 -0.283 0.000 0.650 251 G HN 0.389 nan 8.290 nan 0.000 0.529 252 F N 0.228 120.143 119.950 -0.059 0.000 2.399 252 F HA 0.735 5.262 4.527 -0.000 0.000 0.328 252 F C 0.646 176.467 175.800 0.034 0.000 1.084 252 F CA -0.909 57.023 58.000 -0.113 0.000 1.053 252 F CB 1.049 39.944 39.000 -0.174 0.000 1.209 252 F HN 0.170 nan 8.300 nan 0.000 0.502 253 F N 0.661 120.622 119.950 0.017 0.000 2.576 253 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 253 F C -1.468 174.005 175.800 -0.544 0.000 1.078 253 F CA -1.767 55.980 58.000 -0.421 0.000 0.921 253 F CB 0.454 38.961 39.000 -0.822 0.000 1.232 253 F HN 0.370 nan 8.300 nan 0.000 0.459 254 Y N 2.129 121.812 120.300 -1.028 0.000 2.346 254 Y HA 0.310 4.860 4.550 -0.000 0.000 0.330 254 Y C 1.562 177.288 175.900 -0.291 0.000 1.178 254 Y CA -0.315 57.346 58.100 -0.731 0.000 1.331 254 Y CB 1.684 39.614 38.460 -0.883 0.000 1.253 254 Y HN 0.901 nan 8.280 nan 0.000 0.529 255 T N 0.482 114.789 114.554 -0.412 0.000 3.088 255 T HA 0.210 4.560 4.350 -0.000 0.000 0.259 255 T C 1.324 175.668 174.700 -0.594 0.000 1.122 255 T CA 0.567 62.451 62.100 -0.360 0.000 1.095 255 T CB -0.474 68.266 68.868 -0.213 0.000 0.930 255 T HN 1.397 nan 8.240 nan 0.000 0.508 256 G N 0.192 108.136 108.800 -1.426 0.000 2.157 256 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.239 256 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.239 256 G C -0.066 174.473 174.900 -0.601 0.000 0.982 256 G CA -0.116 44.363 45.100 -1.035 0.000 0.650 256 G HN 0.824 nan 8.290 nan 0.000 0.527 257 V N -0.144 119.459 119.914 -0.518 0.000 2.686 257 V HA 0.816 4.936 4.120 -0.000 0.000 0.306 257 V C 1.383 177.555 176.094 0.130 0.000 1.065 257 V CA 0.127 62.371 62.300 -0.093 0.000 0.894 257 V CB 1.029 32.808 31.823 -0.074 0.000 1.004 257 V HN 1.918 nan 8.190 nan 0.000 0.424 258 G N 4.355 113.243 108.800 0.146 0.000 2.627 258 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.312 258 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.312 258 G C 0.256 175.277 174.900 0.203 0.000 1.299 258 G CA 0.869 46.045 45.100 0.126 0.000 0.989 258 G HN 1.200 nan 8.290 nan 0.000 0.547 259 D N 0.329 120.822 120.400 0.155 0.000 2.559 259 D HA 0.213 4.853 4.640 -0.000 0.000 0.234 259 D C 0.744 177.365 176.300 0.535 0.000 1.226 259 D CA -0.305 53.800 54.000 0.176 0.000 0.830 259 D CB -0.233 40.594 40.800 0.045 0.000 1.028 259 D HN 0.623 nan 8.370 nan 0.000 0.492 260 R N 0.549 121.320 120.500 0.451 0.000 2.267 260 R HA 0.463 4.803 4.340 -0.000 0.000 0.319 260 R C 0.174 176.635 176.300 0.269 0.000 1.067 260 R CA -0.579 55.699 56.100 0.297 0.000 0.936 260 R CB 1.512 31.887 30.300 0.124 0.000 1.006 260 R HN 0.126 nan 8.270 nan 0.000 0.452 261 V N -0.003 119.987 119.914 0.127 0.000 3.046 261 V HA 0.688 4.808 4.120 -0.000 0.000 0.316 261 V C -0.205 175.742 176.094 -0.246 0.000 1.104 261 V CA -1.191 61.032 62.300 -0.128 0.000 1.006 261 V CB 2.410 34.087 31.823 -0.244 0.000 1.058 261 V HN 0.705 nan 8.190 nan 0.000 0.440 262 R N 0.413 120.566 120.500 -0.578 0.000 2.808 262 R HA 0.658 4.998 4.340 -0.000 0.000 0.272 262 R C -1.480 174.563 176.300 -0.429 0.000 0.995 262 R CA -0.457 55.337 56.100 -0.511 0.000 0.917 262 R CB 2.030 31.886 30.300 -0.740 0.000 1.217 262 R HN 0.999 nan 8.270 nan 0.000 0.471 263 C N 3.521 122.776 119.300 -0.075 0.000 2.307 263 C HA 0.299 4.759 4.460 -0.000 0.000 0.340 263 C C 1.942 177.078 174.990 0.243 0.000 1.275 263 C CA -0.778 58.209 59.018 -0.052 0.000 1.811 263 C CB -1.037 26.643 27.740 -0.100 0.000 2.372 263 C HN 0.929 nan 8.230 nan 0.000 0.531 264 F N 4.014 124.144 119.950 0.301 0.000 2.202 264 F HA -0.008 4.519 4.527 -0.000 0.000 0.301 264 F C 1.928 177.961 175.800 0.387 0.000 1.082 264 F CA 1.762 60.062 58.000 0.501 0.000 1.313 264 F CB -0.807 38.373 39.000 0.301 0.000 1.024 264 F HN 0.545 nan 8.300 nan 0.000 0.495 265 S N 0.859 115.976 115.700 -0.970 0.000 2.341 265 S HA -0.194 4.276 4.470 -0.000 0.000 0.204 265 S C 2.116 176.694 174.600 -0.037 0.000 1.038 265 S CA 1.382 59.236 58.200 -0.576 0.000 1.013 265 S CB -0.875 62.057 63.200 -0.446 0.000 0.994 265 S HN 0.719 nan 8.310 nan 0.000 0.430 266 C N 1.946 121.289 119.300 0.071 0.000 2.511 266 C HA 0.473 4.933 4.460 -0.000 0.000 0.277 266 C C 1.866 176.972 174.990 0.193 0.000 1.451 266 C CA -0.519 58.592 59.018 0.155 0.000 1.735 266 C CB -1.731 26.131 27.740 0.203 0.000 1.704 266 C HN 0.797 nan 8.230 nan 0.000 0.571 267 G N 0.624 109.584 108.800 0.267 0.000 2.225 267 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.272 267 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.272 267 G C 0.555 175.624 174.900 0.282 0.000 0.996 267 G CA 0.517 45.873 45.100 0.426 0.000 0.710 267 G HN 1.291 nan 8.290 nan 0.000 0.522 268 G N -0.378 108.552 108.800 0.217 0.000 2.442 268 G HA2 0.637 4.597 3.960 -0.000 0.000 0.249 268 G HA3 0.637 4.597 3.960 -0.000 0.000 0.249 268 G C 0.459 175.447 174.900 0.146 0.000 1.263 268 G CA 0.432 45.645 45.100 0.188 0.000 0.846 268 G HN 1.158 nan 8.290 nan 0.000 0.555 269 G N 0.145 109.002 108.800 0.095 0.000 2.416 269 G HA2 0.603 4.563 3.960 -0.000 0.000 0.329 269 G HA3 0.603 4.563 3.960 -0.000 0.000 0.329 269 G C -0.769 174.119 174.900 -0.020 0.000 1.173 269 G CA -0.656 44.462 45.100 0.029 0.000 0.929 269 G HN 0.601 nan 8.290 nan 0.000 0.475 270 L N 1.725 122.915 121.223 -0.056 0.000 2.401 270 L HA 0.738 5.078 4.340 -0.000 0.000 0.266 270 L C 0.108 176.886 176.870 -0.154 0.000 0.991 270 L CA -0.867 53.851 54.840 -0.204 0.000 0.818 270 L CB 2.381 44.265 42.059 -0.292 0.000 1.321 270 L HN 0.782 nan 8.230 nan 0.000 0.413 271 M N -0.588 118.805 119.600 -0.345 0.000 2.843 271 M HA 0.609 5.089 4.480 -0.000 0.000 0.273 271 M C -1.361 174.705 176.300 -0.389 0.000 1.286 271 M CA -0.607 54.576 55.300 -0.196 0.000 0.807 271 M CB 2.011 34.573 32.600 -0.065 0.000 1.684 271 M HN 0.345 nan 8.290 nan 0.000 0.458 272 D N -0.001 120.312 120.400 -0.145 0.000 2.718 272 D HA -0.143 4.497 4.640 -0.000 0.000 0.242 272 D C -1.834 174.370 176.300 -0.160 0.000 1.123 272 D CA 1.133 55.055 54.000 -0.130 0.000 0.690 272 D CB -1.357 39.338 40.800 -0.174 0.000 1.059 272 D HN 0.617 nan 8.370 nan 0.000 0.429 273 W N 1.230 122.513 121.300 -0.028 0.000 2.251 273 W HA 0.217 4.877 4.660 -0.000 0.000 0.327 273 W C 1.522 178.044 176.519 0.004 0.000 1.361 273 W CA -0.256 57.092 57.345 0.005 0.000 1.234 273 W CB 0.357 29.851 29.460 0.057 0.000 1.212 273 W HN -0.046 nan 8.180 nan 0.000 0.557 274 N N 1.703 120.534 118.700 0.218 0.000 2.645 274 N HA 0.154 4.894 4.740 -0.000 0.000 0.308 274 N C 0.185 175.802 175.510 0.179 0.000 1.335 274 N CA -0.255 52.883 53.050 0.147 0.000 0.909 274 N CB 0.256 38.800 38.487 0.094 0.000 1.109 274 N HN 0.333 nan 8.380 nan 0.000 0.555 275 D N -0.641 119.836 120.400 0.128 0.000 2.324 275 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 275 D C 1.354 177.732 176.300 0.130 0.000 0.984 275 D CA 0.370 54.440 54.000 0.117 0.000 0.885 275 D CB -0.104 40.742 40.800 0.077 0.000 0.996 275 D HN 0.474 nan 8.370 nan 0.000 0.505 276 N N 1.066 119.842 118.700 0.125 0.000 2.396 276 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 276 N C -0.419 175.196 175.510 0.175 0.000 1.028 276 N CA 0.630 53.756 53.050 0.127 0.000 0.893 276 N CB -0.258 38.291 38.487 0.104 0.000 0.967 276 N HN 0.020 nan 8.380 nan 0.000 0.440 277 D N 1.919 122.455 120.400 0.227 0.000 2.358 277 D HA 0.102 4.742 4.640 -0.000 0.000 0.258 277 D C -0.222 176.314 176.300 0.394 0.000 1.223 277 D CA 0.456 54.654 54.000 0.330 0.000 0.886 277 D CB 0.901 41.945 40.800 0.406 0.000 1.120 277 D HN 0.139 nan 8.370 nan 0.000 0.482 278 E N 2.991 123.413 120.200 0.370 0.000 2.151 278 E HA 0.205 4.555 4.350 -0.000 0.000 0.275 278 E C -1.834 175.040 176.600 0.457 0.000 0.936 278 E CA -2.425 54.177 56.400 0.336 0.000 0.777 278 E CB 2.020 31.897 29.700 0.295 0.000 1.108 278 E HN -0.019 nan 8.360 nan 0.000 0.401 279 P HA -0.198 nan 4.420 nan 0.000 0.218 279 P C 0.891 178.549 177.300 0.597 0.000 1.165 279 P CA 1.859 65.223 63.100 0.440 0.000 0.922 279 P CB -0.048 31.704 31.700 0.088 0.000 0.794 280 W N -0.118 121.458 121.300 0.461 0.000 2.358 280 W HA -0.141 4.519 4.660 -0.000 0.000 0.303 280 W C 2.552 179.365 176.519 0.489 0.000 1.208 280 W CA 0.798 58.399 57.345 0.427 0.000 1.274 280 W CB -0.556 29.035 29.460 0.219 0.000 1.138 280 W HN 0.056 nan 8.180 nan 0.000 0.515 281 E N -0.275 120.328 120.200 0.673 0.000 2.051 281 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 281 E C 2.211 179.025 176.600 0.357 0.000 0.991 281 E CA 1.160 57.823 56.400 0.438 0.000 0.799 281 E CB -0.258 29.629 29.700 0.312 0.000 0.748 281 E HN 0.207 nan 8.360 nan 0.000 0.449 282 Q N -0.378 119.692 119.800 0.450 0.000 2.167 282 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 282 Q C 1.912 178.270 176.000 0.597 0.000 0.970 282 Q CA 1.279 57.359 55.803 0.462 0.000 0.855 282 Q CB -0.427 28.540 28.738 0.382 0.000 0.911 282 Q HN 0.560 nan 8.270 nan 0.000 0.438 283 H N -0.153 119.262 119.070 0.575 0.000 2.357 283 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 283 H C 1.792 177.369 175.328 0.414 0.000 1.082 283 H CA 0.960 57.351 56.048 0.572 0.000 1.342 283 H CB 0.428 30.519 29.762 0.548 0.000 1.389 283 H HN 0.272 nan 8.280 nan 0.000 0.511 284 A N 1.010 124.114 122.820 0.473 0.000 1.929 284 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 284 A C 2.347 179.990 177.584 0.099 0.000 1.176 284 A CA 0.661 52.846 52.037 0.246 0.000 0.628 284 A CB -0.636 18.507 19.000 0.239 0.000 0.816 284 A HN 0.464 nan 8.150 nan 0.000 0.444 285 L N -1.384 119.855 121.223 0.028 0.000 1.899 285 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 285 L C 2.494 179.232 176.870 -0.220 0.000 1.091 285 L CA 1.937 56.618 54.840 -0.266 0.000 0.781 285 L CB -0.535 41.157 42.059 -0.612 0.000 0.886 285 L HN 0.659 nan 8.230 nan 0.000 0.430 286 W N 0.009 121.378 121.300 0.114 0.000 2.424 286 W HA -0.093 4.567 4.660 -0.000 0.000 0.264 286 W C 1.052 177.651 176.519 0.134 0.000 1.229 286 W CA 0.075 57.478 57.345 0.097 0.000 1.208 286 W CB -0.275 29.223 29.460 0.063 0.000 1.127 286 W HN 0.125 nan 8.180 nan 0.000 0.588 287 L N 0.866 122.313 121.223 0.373 0.000 3.059 287 L HA 0.184 4.524 4.340 -0.000 0.000 0.298 287 L C 1.673 178.683 176.870 0.233 0.000 1.304 287 L CA -0.116 54.922 54.840 0.331 0.000 0.855 287 L CB -0.242 42.097 42.059 0.466 0.000 1.266 287 L HN -0.096 nan 8.230 nan 0.000 0.572 288 S N -1.467 114.321 115.700 0.148 0.000 2.528 288 S HA -0.148 4.322 4.470 -0.000 0.000 0.244 288 S C 1.521 176.165 174.600 0.074 0.000 0.982 288 S CA 0.689 58.940 58.200 0.085 0.000 0.953 288 S CB -0.059 63.161 63.200 0.033 0.000 0.754 288 S HN 0.498 nan 8.310 nan 0.000 0.529 289 Q N 0.261 120.119 119.800 0.097 0.000 2.354 289 Q HA 0.197 4.537 4.340 -0.000 0.000 0.203 289 Q C 1.131 177.190 176.000 0.099 0.000 0.933 289 Q CA 0.057 55.912 55.803 0.087 0.000 0.901 289 Q CB -0.918 27.875 28.738 0.092 0.000 1.007 289 Q HN 0.677 nan 8.270 nan 0.000 0.495 290 C N 2.405 121.779 119.300 0.123 0.000 2.378 290 C HA -0.052 4.408 4.460 -0.000 0.000 0.395 290 C C 1.915 176.968 174.990 0.104 0.000 1.476 290 C CA -0.081 59.020 59.018 0.138 0.000 1.541 290 C CB 0.105 27.934 27.740 0.148 0.000 2.524 290 C HN 0.330 nan 8.230 nan 0.000 0.595 291 R N 3.021 123.604 120.500 0.139 0.000 2.115 291 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 291 R C 1.645 177.950 176.300 0.010 0.000 1.100 291 R CA 1.389 57.527 56.100 0.064 0.000 0.980 291 R CB -0.607 29.760 30.300 0.111 0.000 0.875 291 R HN 0.891 nan 8.270 nan 0.000 0.445 292 F N -0.170 119.744 119.950 -0.060 0.000 2.146 292 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 292 F C 1.790 177.615 175.800 0.042 0.000 1.096 292 F CA 1.122 59.119 58.000 -0.005 0.000 1.275 292 F CB -0.227 38.808 39.000 0.059 0.000 1.008 292 F HN -0.226 nan 8.300 nan 0.000 0.480 293 V N 0.752 120.690 119.914 0.040 0.000 2.261 293 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 293 V C 2.352 178.338 176.094 -0.180 0.000 1.047 293 V CA 2.198 64.465 62.300 -0.055 0.000 1.015 293 V CB -0.834 30.953 31.823 -0.059 0.000 0.642 293 V HN 0.233 nan 8.190 nan 0.000 0.446 294 K N -0.206 120.132 120.400 -0.102 0.000 2.020 294 K HA -0.234 4.086 4.320 -0.000 0.000 0.212 294 K C 2.176 178.676 176.600 -0.166 0.000 1.050 294 K CA 1.813 58.038 56.287 -0.104 0.000 0.929 294 K CB -0.526 31.941 32.500 -0.055 0.000 0.714 294 K HN 0.229 nan 8.250 nan 0.000 0.443 295 L N 0.728 121.836 121.223 -0.192 0.000 1.994 295 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 295 L C 2.372 179.070 176.870 -0.288 0.000 1.071 295 L CA 1.569 56.279 54.840 -0.216 0.000 0.745 295 L CB -0.187 41.738 42.059 -0.223 0.000 0.892 295 L HN 0.216 nan 8.230 nan 0.000 0.431 296 M N -1.169 118.169 119.600 -0.436 0.000 2.098 296 M HA -0.098 4.382 4.480 -0.000 0.000 0.262 296 M C 2.053 177.997 176.300 -0.592 0.000 1.072 296 M CA 1.580 56.559 55.300 -0.535 0.000 1.133 296 M CB -1.057 31.090 32.600 -0.756 0.000 1.344 296 M HN 0.080 nan 8.290 nan 0.000 0.414 297 K N -0.121 119.859 120.400 -0.699 0.000 2.323 297 K HA 0.326 4.646 4.320 -0.000 0.000 0.197 297 K C 0.919 177.307 176.600 -0.353 0.000 1.043 297 K CA 0.728 56.585 56.287 -0.717 0.000 0.997 297 K CB -0.122 31.811 32.500 -0.945 0.000 0.807 297 K HN 0.473 nan 8.250 nan 0.000 0.497 298 G N 1.408 110.068 108.800 -0.234 0.000 2.707 298 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 298 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 298 G C 0.181 175.054 174.900 -0.045 0.000 1.315 298 G CA 0.007 45.033 45.100 -0.123 0.000 0.832 298 G HN 0.116 nan 8.290 nan 0.000 0.573 299 Q N -0.518 119.260 119.800 -0.036 0.000 2.212 299 Q HA 0.244 4.584 4.340 -0.000 0.000 0.199 299 Q C 2.794 178.786 176.000 -0.013 0.000 0.950 299 Q CA 1.972 57.762 55.803 -0.021 0.000 0.863 299 Q CB -0.208 28.514 28.738 -0.027 0.000 0.944 299 Q HN 0.643 nan 8.270 nan 0.000 0.465 300 L N -0.629 120.589 121.223 -0.007 0.000 2.042 300 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 300 L C 2.133 179.004 176.870 0.002 0.000 1.076 300 L CA 1.663 56.499 54.840 -0.006 0.000 0.749 300 L CB -0.713 41.345 42.059 -0.002 0.000 0.893 300 L HN 0.305 nan 8.230 nan 0.000 0.432 301 Y N 0.945 121.190 120.300 -0.091 0.000 2.114 301 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 301 Y C 2.467 178.324 175.900 -0.072 0.000 1.143 301 Y CA 1.514 59.558 58.100 -0.093 0.000 1.135 301 Y CB -0.237 38.135 38.460 -0.148 0.000 0.980 301 Y HN -0.028 nan 8.280 nan 0.000 0.499 302 I N 0.190 120.717 120.570 -0.072 0.000 2.208 302 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 302 I C 1.807 177.824 176.117 -0.166 0.000 1.097 302 I CA 1.772 62.997 61.300 -0.126 0.000 1.363 302 I CB -0.524 37.465 38.000 -0.018 0.000 1.051 302 I HN 0.223 nan 8.210 nan 0.000 0.413 303 D N 0.286 120.616 120.400 -0.118 0.000 2.178 303 D HA -0.131 4.509 4.640 -0.000 0.000 0.201 303 D C 2.186 178.406 176.300 -0.134 0.000 0.980 303 D CA 1.312 55.250 54.000 -0.103 0.000 0.842 303 D CB -0.215 40.545 40.800 -0.067 0.000 0.948 303 D HN 0.258 nan 8.370 nan 0.000 0.472 304 T N -0.315 114.128 114.554 -0.184 0.000 2.942 304 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 304 T C 1.802 176.356 174.700 -0.242 0.000 1.062 304 T CA 0.275 62.261 62.100 -0.189 0.000 1.139 304 T CB 0.176 68.934 68.868 -0.183 0.000 0.883 304 T HN -0.024 nan 8.240 nan 0.000 0.468 305 V N 1.206 120.905 119.914 -0.359 0.000 3.592 305 V HA 0.258 4.378 4.120 -0.000 0.000 0.272 305 V C 1.853 177.812 176.094 -0.225 0.000 1.228 305 V CA 0.928 63.032 62.300 -0.326 0.000 1.173 305 V CB -0.891 30.680 31.823 -0.421 0.000 0.873 305 V HN 0.471 nan 8.190 nan 0.000 0.476 306 A N -0.687 122.021 122.820 -0.187 0.000 2.456 306 A HA 0.669 4.989 4.320 -0.000 0.000 0.237 306 A C 1.786 179.299 177.584 -0.119 0.000 1.217 306 A CA 0.745 52.691 52.037 -0.152 0.000 0.962 306 A CB 0.317 19.242 19.000 -0.125 0.000 1.079 306 A HN 0.444 nan 8.150 nan 0.000 0.536 307 A N 0.118 122.871 122.820 -0.112 0.000 2.390 307 A HA 0.297 4.617 4.320 -0.000 0.000 0.232 307 A C 0.654 178.193 177.584 -0.074 0.000 1.233 307 A CA -0.154 51.833 52.037 -0.082 0.000 0.907 307 A CB -0.115 18.841 19.000 -0.072 0.000 0.967 307 A HN 0.316 nan 8.150 nan 0.000 0.512 308 K N 2.433 122.781 120.400 -0.088 0.000 2.447 308 K HA 0.256 4.576 4.320 -0.000 0.000 0.281 308 K C -1.791 174.776 176.600 -0.055 0.000 1.031 308 K CA -0.949 55.298 56.287 -0.068 0.000 1.019 308 K CB 0.264 32.719 32.500 -0.074 0.000 0.918 308 K HN 0.385 nan 8.250 nan 0.000 0.476 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 309 P CB 0.000 31.690 31.700 -0.017 0.000 0.726