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_B DATA FIRST_RESID 216 DATA SEQUENCE YFPQYPEYAI ETARLRTFEA WPRNLKQKPH QLAEAGFFYT GVGDRVRCFS DATA SEQUENCE CGGGLMDWND NDEPWEQHAL WLSQCRFVKL MKGQLYIDTV AAKPVLAEEK DATA SEQUENCE E 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 0.000 175.662 175.900 -0.397 0.000 1.272 216 Y CA 0.000 57.996 58.100 -0.173 0.000 1.940 216 Y CB 0.000 38.411 38.460 -0.082 0.000 1.050 217 F N 7.085 126.674 119.950 -0.601 0.000 2.529 217 F HA 0.716 5.243 4.527 0.000 0.000 0.320 217 F C -2.209 173.217 175.800 -0.623 0.000 1.118 217 F CA -2.114 55.544 58.000 -0.570 0.000 0.915 217 F CB 1.946 40.810 39.000 -0.227 0.000 1.161 217 F HN 0.310 nan 8.300 nan 0.000 0.445 218 P HA 0.111 nan 4.420 nan 0.000 0.272 218 P C 0.255 177.581 177.300 0.043 0.000 1.223 218 P CA -0.208 62.851 63.100 -0.069 0.000 0.784 218 P CB 0.882 32.704 31.700 0.203 0.000 0.923 219 Q N 0.820 120.664 119.800 0.073 0.000 2.124 219 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 219 Q C -0.291 175.548 176.000 -0.269 0.000 0.977 219 Q CA 1.799 57.558 55.803 -0.074 0.000 0.850 219 Q CB -0.293 28.453 28.738 0.012 0.000 0.901 219 Q HN 0.494 nan 8.270 nan 0.000 0.429 220 Y N -1.375 119.064 120.300 0.232 0.000 2.646 220 Y HA 0.306 4.856 4.550 0.000 0.000 0.334 220 Y C -1.908 174.099 175.900 0.178 0.000 1.004 220 Y CA -2.512 55.712 58.100 0.207 0.000 1.301 220 Y CB 1.626 40.282 38.460 0.327 0.000 1.093 220 Y HN 0.081 nan 8.280 nan 0.000 0.530 221 P HA -0.180 nan 4.420 nan 0.000 0.218 221 P C 1.367 178.639 177.300 -0.046 0.000 1.149 221 P CA 1.378 64.531 63.100 0.088 0.000 0.817 221 P CB 0.405 32.127 31.700 0.036 0.000 0.785 222 E N -0.804 119.286 120.200 -0.183 0.000 2.472 222 E HA -0.183 4.168 4.350 0.000 0.000 0.200 222 E C 0.344 176.566 176.600 -0.629 0.000 1.046 222 E CA 1.166 57.308 56.400 -0.429 0.000 0.871 222 E CB -0.848 28.495 29.700 -0.596 0.000 0.806 222 E HN 0.434 nan 8.360 nan 0.000 0.533 223 Y N -0.302 119.907 120.300 -0.151 0.000 2.706 223 Y HA 0.479 5.029 4.550 0.000 0.000 0.255 223 Y C 1.913 177.545 175.900 -0.446 0.000 1.163 223 Y CA -0.105 57.837 58.100 -0.263 0.000 1.174 223 Y CB 0.937 39.149 38.460 -0.413 0.000 1.200 223 Y HN 0.132 nan 8.280 nan 0.000 0.544 224 A N 0.181 122.781 122.820 -0.368 0.000 2.067 224 A HA 0.032 4.352 4.320 0.000 0.000 0.217 224 A C 0.775 178.019 177.584 -0.566 0.000 1.156 224 A CA 0.739 52.302 52.037 -0.791 0.000 0.683 224 A CB -0.152 18.698 19.000 -0.250 0.000 0.808 224 A HN 0.190 nan 8.150 nan 0.000 0.455 225 I N 0.470 120.871 120.570 -0.282 0.000 2.365 225 I HA 0.133 4.303 4.170 0.000 0.000 0.291 225 I C 1.264 177.314 176.117 -0.112 0.000 1.004 225 I CA -0.260 60.950 61.300 -0.151 0.000 1.311 225 I CB 0.674 38.624 38.000 -0.083 0.000 1.401 225 I HN 0.468 nan 8.210 nan 0.000 0.491 226 E N 3.497 123.661 120.200 -0.060 0.000 2.097 226 E HA -0.215 4.135 4.350 0.000 0.000 0.196 226 E C 1.260 177.869 176.600 0.015 0.000 1.000 226 E CA 2.011 58.410 56.400 -0.001 0.000 0.804 226 E CB 0.433 30.169 29.700 0.060 0.000 0.740 226 E HN 0.738 nan 8.360 nan 0.000 0.454 227 T N 0.460 115.015 114.554 0.003 0.000 2.684 227 T HA -0.174 4.177 4.350 0.000 0.000 0.267 227 T C 1.851 176.567 174.700 0.027 0.000 1.036 227 T CA 1.438 63.539 62.100 0.002 0.000 1.148 227 T CB -0.341 68.523 68.868 -0.007 0.000 0.863 227 T HN 0.353 nan 8.240 nan 0.000 0.436 228 A N 1.691 124.529 122.820 0.030 0.000 1.940 228 A HA -0.134 4.186 4.320 0.000 0.000 0.219 228 A C 2.388 180.073 177.584 0.168 0.000 1.176 228 A CA 1.363 53.449 52.037 0.081 0.000 0.631 228 A CB -0.445 18.576 19.000 0.035 0.000 0.814 228 A HN 0.418 nan 8.150 nan 0.000 0.446 229 R N -0.807 119.774 120.500 0.135 0.000 2.073 229 R HA 0.057 4.397 4.340 0.000 0.000 0.229 229 R C 2.107 178.540 176.300 0.221 0.000 1.120 229 R CA 1.033 57.222 56.100 0.148 0.000 0.967 229 R CB -0.508 29.888 30.300 0.160 0.000 0.862 229 R HN 0.478 nan 8.270 nan 0.000 0.436 230 L N 0.709 122.030 121.223 0.163 0.000 1.970 230 L HA -0.236 4.104 4.340 0.000 0.000 0.212 230 L C 2.822 179.797 176.870 0.176 0.000 1.071 230 L CA 1.553 56.483 54.840 0.151 0.000 0.751 230 L CB -0.454 41.597 42.059 -0.013 0.000 0.889 230 L HN 0.219 nan 8.230 nan 0.000 0.432 231 R N -0.187 120.374 120.500 0.102 0.000 2.185 231 R HA -0.220 4.120 4.340 0.000 0.000 0.247 231 R C 2.044 178.401 176.300 0.095 0.000 1.159 231 R CA 2.050 58.202 56.100 0.086 0.000 0.988 231 R CB -0.284 30.055 30.300 0.065 0.000 0.871 231 R HN 0.559 nan 8.270 nan 0.000 0.458 232 T N -2.955 111.640 114.554 0.068 0.000 3.085 232 T HA -0.029 4.321 4.350 0.000 0.000 0.263 232 T C 1.093 175.780 174.700 -0.020 0.000 1.127 232 T CA 0.421 62.504 62.100 -0.028 0.000 1.103 232 T CB -0.147 68.596 68.868 -0.208 0.000 0.921 232 T HN 0.203 nan 8.240 nan 0.000 0.510 233 F N 1.440 121.451 119.950 0.102 0.000 2.663 233 F HA 0.389 4.916 4.527 0.000 0.000 0.299 233 F C 1.938 177.810 175.800 0.120 0.000 1.143 233 F CA -0.534 57.517 58.000 0.085 0.000 1.387 233 F CB -0.105 38.803 39.000 -0.154 0.000 1.019 233 F HN 0.262 nan 8.300 nan 0.000 0.523 234 E N 1.097 121.446 120.200 0.247 0.000 2.110 234 E HA -0.160 4.190 4.350 0.000 0.000 0.193 234 E C 2.023 178.735 176.600 0.187 0.000 0.988 234 E CA 1.188 57.697 56.400 0.181 0.000 0.804 234 E CB 0.075 29.849 29.700 0.123 0.000 0.745 234 E HN 0.292 nan 8.360 nan 0.000 0.458 235 A N 0.479 123.448 122.820 0.249 0.000 2.379 235 A HA 0.034 4.355 4.320 0.000 0.000 0.236 235 A C -0.019 177.666 177.584 0.168 0.000 1.272 235 A CA -0.603 51.564 52.037 0.217 0.000 0.886 235 A CB -0.424 18.724 19.000 0.246 0.000 0.962 235 A HN 0.497 nan 8.150 nan 0.000 0.504 236 W N 2.228 123.463 121.300 -0.108 0.000 2.308 236 W HA 0.215 4.875 4.660 0.000 0.000 0.324 236 W C -2.748 173.659 176.519 -0.188 0.000 1.387 236 W CA -2.069 55.053 57.345 -0.371 0.000 1.250 236 W CB 0.453 29.780 29.460 -0.223 0.000 1.257 236 W HN 0.099 nan 8.180 nan 0.000 0.554 237 P HA -0.073 nan 4.420 nan 0.000 0.255 237 P C 0.518 177.622 177.300 -0.327 0.000 1.173 237 P CA 0.800 63.603 63.100 -0.493 0.000 0.780 237 P CB 0.232 31.571 31.700 -0.603 0.000 0.758 238 R N 2.746 123.175 120.500 -0.119 0.000 2.293 238 R HA -0.130 4.210 4.340 0.000 0.000 0.219 238 R C 1.675 177.954 176.300 -0.035 0.000 1.091 238 R CA 0.742 56.827 56.100 -0.026 0.000 1.004 238 R CB -0.331 29.965 30.300 -0.006 0.000 0.865 238 R HN 0.566 nan 8.270 nan 0.000 0.469 239 N N 0.514 119.166 118.700 -0.079 0.000 2.415 239 N HA -0.031 4.709 4.740 0.000 0.000 0.176 239 N C -0.196 175.284 175.510 -0.049 0.000 1.042 239 N CA -0.025 52.992 53.050 -0.055 0.000 0.902 239 N CB 0.318 38.769 38.487 -0.061 0.000 0.986 239 N HN -0.029 nan 8.380 nan 0.000 0.447 240 L N 2.316 123.483 121.223 -0.093 0.000 2.525 240 L HA -0.014 4.326 4.340 0.000 0.000 0.278 240 L C 1.596 178.489 176.870 0.038 0.000 1.218 240 L CA 0.503 55.314 54.840 -0.048 0.000 0.878 240 L CB 0.570 42.543 42.059 -0.143 0.000 1.127 240 L HN -0.070 nan 8.230 nan 0.000 0.492 241 K N 1.155 121.580 120.400 0.042 0.000 2.365 241 K HA -0.048 4.272 4.320 0.000 0.000 0.199 241 K C 0.221 176.829 176.600 0.015 0.000 1.045 241 K CA 0.525 56.833 56.287 0.036 0.000 0.962 241 K CB -0.102 32.423 32.500 0.042 0.000 0.759 241 K HN 0.542 nan 8.250 nan 0.000 0.469 242 Q N 1.674 121.477 119.800 0.004 0.000 2.307 242 Q HA 0.081 4.421 4.340 0.000 0.000 0.261 242 Q C -0.429 175.457 176.000 -0.190 0.000 1.051 242 Q CA 0.188 55.899 55.803 -0.155 0.000 0.911 242 Q CB 0.745 29.245 28.738 -0.396 0.000 1.227 242 Q HN -0.229 nan 8.270 nan 0.000 0.418 243 K N 4.098 124.356 120.400 -0.235 0.000 2.205 243 K HA 0.168 4.488 4.320 0.000 0.000 0.279 243 K C -1.762 174.496 176.600 -0.571 0.000 1.027 243 K CA -2.370 53.754 56.287 -0.272 0.000 0.932 243 K CB 0.525 32.942 32.500 -0.139 0.000 1.032 243 K HN 0.237 nan 8.250 nan 0.000 0.466 244 P HA -0.229 nan 4.420 nan 0.000 0.219 244 P C 1.049 177.863 177.300 -0.809 0.000 1.151 244 P CA 1.512 63.872 63.100 -1.234 0.000 0.850 244 P CB 0.061 31.354 31.700 -0.679 0.000 0.784 245 H N -0.897 117.878 119.070 -0.491 0.000 2.403 245 H HA -0.063 4.493 4.556 0.000 0.000 0.298 245 H C 2.017 177.181 175.328 -0.274 0.000 1.059 245 H CA 0.871 56.737 56.048 -0.303 0.000 1.363 245 H CB 0.249 29.910 29.762 -0.168 0.000 1.410 245 H HN 0.188 nan 8.280 nan 0.000 0.528 246 Q N 0.293 119.967 119.800 -0.211 0.000 2.119 246 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 246 Q C 2.347 178.179 176.000 -0.279 0.000 0.972 246 Q CA 1.145 56.822 55.803 -0.210 0.000 0.847 246 Q CB 0.035 28.671 28.738 -0.171 0.000 0.903 246 Q HN 0.440 nan 8.270 nan 0.000 0.433 247 L N 0.741 121.694 121.223 -0.449 0.000 1.994 247 L HA -0.179 4.161 4.340 0.000 0.000 0.208 247 L C 2.623 179.406 176.870 -0.145 0.000 1.071 247 L CA 1.195 55.790 54.840 -0.409 0.000 0.745 247 L CB -0.662 40.829 42.059 -0.947 0.000 0.892 247 L HN 0.265 nan 8.230 nan 0.000 0.431 248 A N -0.558 122.139 122.820 -0.206 0.000 1.933 248 A HA -0.264 4.056 4.320 0.000 0.000 0.218 248 A C 2.261 179.864 177.584 0.032 0.000 1.175 248 A CA 1.851 53.914 52.037 0.043 0.000 0.628 248 A CB -0.559 18.475 19.000 0.057 0.000 0.814 248 A HN 0.502 nan 8.150 nan 0.000 0.444 249 E N -0.149 120.049 120.200 -0.002 0.000 2.153 249 E HA -0.091 4.259 4.350 0.000 0.000 0.194 249 E C 1.643 178.163 176.600 -0.132 0.000 0.988 249 E CA 0.879 57.309 56.400 0.049 0.000 0.811 249 E CB -0.184 29.534 29.700 0.031 0.000 0.746 249 E HN 0.540 nan 8.360 nan 0.000 0.466 250 A N -0.302 122.196 122.820 -0.537 0.000 2.302 250 A HA 0.307 4.627 4.320 0.000 0.000 0.219 250 A C 1.460 178.764 177.584 -0.467 0.000 1.243 250 A CA 0.786 52.087 52.037 -1.227 0.000 0.856 250 A CB -0.286 18.126 19.000 -0.979 0.000 0.893 250 A HN 0.445 nan 8.150 nan 0.000 0.491 251 G N -1.869 106.853 108.800 -0.131 0.000 2.175 251 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 251 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 251 G C 0.009 174.812 174.900 -0.161 0.000 0.982 251 G CA 0.128 45.117 45.100 -0.186 0.000 0.641 251 G HN 0.377 nan 8.290 nan 0.000 0.527 252 F N 0.367 120.344 119.950 0.045 0.000 2.377 252 F HA 0.738 5.265 4.527 0.000 0.000 0.328 252 F C 0.617 176.496 175.800 0.131 0.000 1.094 252 F CA -0.731 57.266 58.000 -0.005 0.000 1.093 252 F CB 1.032 39.989 39.000 -0.071 0.000 1.214 252 F HN 0.183 nan 8.300 nan 0.000 0.518 253 F N 0.422 120.408 119.950 0.060 0.000 2.588 253 F HA 0.515 5.042 4.527 0.000 0.000 0.310 253 F C -1.568 173.883 175.800 -0.581 0.000 1.082 253 F CA -1.720 56.051 58.000 -0.381 0.000 0.929 253 F CB 0.481 39.051 39.000 -0.717 0.000 1.254 253 F HN 0.364 nan 8.300 nan 0.000 0.455 254 Y N 2.194 121.813 120.300 -1.134 0.000 2.359 254 Y HA 0.315 4.865 4.550 0.000 0.000 0.330 254 Y C 1.510 177.217 175.900 -0.321 0.000 1.143 254 Y CA -0.281 57.344 58.100 -0.792 0.000 1.318 254 Y CB 1.676 39.602 38.460 -0.890 0.000 1.234 254 Y HN 0.889 nan 8.280 nan 0.000 0.522 255 T N 0.473 114.727 114.554 -0.499 0.000 3.100 255 T HA 0.240 4.590 4.350 0.000 0.000 0.253 255 T C 1.333 175.647 174.700 -0.643 0.000 1.118 255 T CA 0.515 62.368 62.100 -0.413 0.000 1.058 255 T CB -0.357 68.354 68.868 -0.263 0.000 0.953 255 T HN 1.315 nan 8.240 nan 0.000 0.515 256 G N 0.445 108.325 108.800 -1.534 0.000 2.176 256 G HA2 -0.183 3.778 3.960 0.000 0.000 0.232 256 G HA3 -0.183 3.778 3.960 0.000 0.000 0.232 256 G C -0.053 174.436 174.900 -0.686 0.000 0.986 256 G CA -0.149 44.254 45.100 -1.161 0.000 0.643 256 G HN 0.831 nan 8.290 nan 0.000 0.522 257 V N 0.382 119.953 119.914 -0.571 0.000 2.444 257 V HA 0.796 4.916 4.120 0.000 0.000 0.294 257 V C 1.408 177.552 176.094 0.083 0.000 1.022 257 V CA 0.096 62.321 62.300 -0.126 0.000 0.850 257 V CB 0.585 32.348 31.823 -0.100 0.000 0.992 257 V HN 1.938 nan 8.190 nan 0.000 0.426 258 G N 4.767 113.633 108.800 0.111 0.000 2.622 258 G HA2 -0.291 3.669 3.960 0.000 0.000 0.307 258 G HA3 -0.291 3.669 3.960 0.000 0.000 0.307 258 G C 0.272 175.191 174.900 0.031 0.000 1.226 258 G CA 0.713 45.843 45.100 0.050 0.000 0.997 258 G HN 1.144 nan 8.290 nan 0.000 0.551 259 D N 0.647 121.052 120.400 0.008 0.000 2.772 259 D HA 0.240 4.880 4.640 0.000 0.000 0.272 259 D C 0.559 177.106 176.300 0.411 0.000 1.314 259 D CA -0.338 53.617 54.000 -0.075 0.000 0.835 259 D CB -0.242 40.507 40.800 -0.085 0.000 1.080 259 D HN 0.587 nan 8.370 nan 0.000 0.482 260 R N 0.559 121.309 120.500 0.417 0.000 2.202 260 R HA 0.464 4.804 4.340 0.000 0.000 0.334 260 R C -0.002 176.462 176.300 0.274 0.000 1.036 260 R CA -0.645 55.628 56.100 0.289 0.000 0.878 260 R CB 1.715 32.076 30.300 0.101 0.000 1.067 260 R HN 0.127 nan 8.270 nan 0.000 0.457 261 V N 0.107 120.115 119.914 0.156 0.000 2.864 261 V HA 0.664 4.784 4.120 0.000 0.000 0.314 261 V C -0.217 175.763 176.094 -0.190 0.000 1.073 261 V CA -1.169 61.080 62.300 -0.085 0.000 0.956 261 V CB 2.351 34.092 31.823 -0.137 0.000 1.023 261 V HN 0.683 nan 8.190 nan 0.000 0.435 262 R N 1.373 121.568 120.500 -0.508 0.000 2.807 262 R HA 0.637 4.978 4.340 0.000 0.000 0.276 262 R C -1.158 174.970 176.300 -0.286 0.000 0.979 262 R CA -0.484 55.375 56.100 -0.403 0.000 0.928 262 R CB 2.017 31.919 30.300 -0.663 0.000 1.191 262 R HN 1.003 nan 8.270 nan 0.000 0.471 263 C N 4.135 123.409 119.300 -0.045 0.000 2.435 263 C HA 0.234 4.694 4.460 0.000 0.000 0.375 263 C C 1.986 177.065 174.990 0.147 0.000 1.281 263 C CA -0.697 58.229 59.018 -0.154 0.000 1.963 263 C CB -1.024 26.566 27.740 -0.250 0.000 2.490 263 C HN 0.920 nan 8.230 nan 0.000 0.557 264 F N 4.201 124.289 119.950 0.230 0.000 2.134 264 F HA 0.011 4.538 4.527 0.000 0.000 0.299 264 F C 2.177 178.207 175.800 0.382 0.000 1.097 264 F CA 1.791 60.071 58.000 0.466 0.000 1.264 264 F CB -1.040 38.127 39.000 0.279 0.000 1.001 264 F HN 0.574 nan 8.300 nan 0.000 0.479 265 S N 0.623 115.620 115.700 -1.172 0.000 2.343 265 S HA -0.234 4.236 4.470 0.000 0.000 0.212 265 S C 2.366 176.948 174.600 -0.031 0.000 1.033 265 S CA 1.802 59.602 58.200 -0.666 0.000 1.004 265 S CB -1.114 61.621 63.200 -0.776 0.000 0.977 265 S HN 0.719 nan 8.310 nan 0.000 0.427 266 C N 0.532 119.845 119.300 0.021 0.000 2.468 266 C HA 0.533 4.994 4.460 0.000 0.000 0.277 266 C C 2.117 177.213 174.990 0.177 0.000 1.400 266 C CA 0.215 59.317 59.018 0.140 0.000 1.770 266 C CB -1.209 26.637 27.740 0.176 0.000 1.905 266 C HN 1.083 nan 8.230 nan 0.000 0.519 267 G N 0.264 109.201 108.800 0.228 0.000 2.162 267 G HA2 0.015 3.975 3.960 0.000 0.000 0.260 267 G HA3 0.015 3.975 3.960 0.000 0.000 0.260 267 G C 0.449 175.497 174.900 0.248 0.000 0.976 267 G CA 0.347 45.661 45.100 0.357 0.000 0.655 267 G HN 1.282 nan 8.290 nan 0.000 0.533 268 G N -0.032 108.880 108.800 0.187 0.000 2.442 268 G HA2 0.645 4.605 3.960 0.000 0.000 0.249 268 G HA3 0.645 4.605 3.960 0.000 0.000 0.249 268 G C 0.483 175.460 174.900 0.128 0.000 1.263 268 G CA 0.508 45.705 45.100 0.162 0.000 0.846 268 G HN 1.247 nan 8.290 nan 0.000 0.555 269 G N 0.076 108.920 108.800 0.073 0.000 2.416 269 G HA2 0.595 4.556 3.960 0.000 0.000 0.329 269 G HA3 0.595 4.556 3.960 0.000 0.000 0.329 269 G C -0.775 174.090 174.900 -0.058 0.000 1.173 269 G CA -0.649 44.456 45.100 0.009 0.000 0.929 269 G HN 0.600 nan 8.290 nan 0.000 0.475 270 L N 2.078 123.239 121.223 -0.103 0.000 2.408 270 L HA 0.717 5.057 4.340 0.000 0.000 0.268 270 L C 0.115 176.870 176.870 -0.193 0.000 0.986 270 L CA -0.791 53.868 54.840 -0.300 0.000 0.820 270 L CB 2.276 44.044 42.059 -0.486 0.000 1.303 270 L HN 0.751 nan 8.230 nan 0.000 0.411 271 M N -0.143 119.232 119.600 -0.376 0.000 2.755 271 M HA 0.624 5.104 4.480 0.000 0.000 0.273 271 M C -1.392 174.682 176.300 -0.376 0.000 1.278 271 M CA -0.561 54.636 55.300 -0.171 0.000 0.819 271 M CB 2.276 34.842 32.600 -0.058 0.000 1.694 271 M HN 0.372 nan 8.290 nan 0.000 0.460 272 D N -0.140 120.184 120.400 -0.125 0.000 2.739 272 D HA -0.123 4.517 4.640 0.000 0.000 0.240 272 D C -1.904 174.307 176.300 -0.149 0.000 1.114 272 D CA 1.105 55.028 54.000 -0.128 0.000 0.695 272 D CB -1.467 39.219 40.800 -0.191 0.000 1.078 272 D HN 0.637 nan 8.370 nan 0.000 0.434 273 W N 1.021 122.282 121.300 -0.065 0.000 2.216 273 W HA 0.376 5.036 4.660 0.000 0.000 0.326 273 W C 1.203 177.711 176.519 -0.019 0.000 1.319 273 W CA -0.272 57.054 57.345 -0.032 0.000 1.213 273 W CB 0.404 29.875 29.460 0.018 0.000 1.171 273 W HN -0.119 nan 8.180 nan 0.000 0.557 274 N N 1.751 120.577 118.700 0.211 0.000 2.459 274 N HA 0.116 4.856 4.740 0.000 0.000 0.288 274 N C 0.768 176.374 175.510 0.159 0.000 1.186 274 N CA -0.605 52.527 53.050 0.137 0.000 0.917 274 N CB 0.934 39.470 38.487 0.081 0.000 1.219 274 N HN 0.386 nan 8.380 nan 0.000 0.525 275 D N 0.056 120.520 120.400 0.108 0.000 2.203 275 D HA -0.158 4.482 4.640 0.000 0.000 0.199 275 D C 0.445 176.807 176.300 0.104 0.000 0.997 275 D CA 1.374 55.430 54.000 0.094 0.000 0.863 275 D CB 0.145 40.982 40.800 0.062 0.000 0.928 275 D HN 0.434 nan 8.370 nan 0.000 0.458 276 N N 0.813 119.580 118.700 0.111 0.000 2.299 276 N HA -0.033 4.707 4.740 0.000 0.000 0.187 276 N C -0.254 175.348 175.510 0.153 0.000 1.099 276 N CA 0.177 53.294 53.050 0.113 0.000 0.867 276 N CB 0.359 38.900 38.487 0.090 0.000 0.974 276 N HN 0.135 nan 8.380 nan 0.000 0.477 277 D N 1.868 122.388 120.400 0.200 0.000 2.371 277 D HA 0.015 4.655 4.640 0.000 0.000 0.256 277 D C 0.371 176.867 176.300 0.327 0.000 1.193 277 D CA 0.550 54.714 54.000 0.273 0.000 0.881 277 D CB 1.286 42.274 40.800 0.313 0.000 1.143 277 D HN 0.027 nan 8.370 nan 0.000 0.473 278 E N 3.230 123.617 120.200 0.311 0.000 2.231 278 E HA 0.185 4.536 4.350 0.000 0.000 0.277 278 E C -1.916 174.933 176.600 0.416 0.000 0.999 278 E CA -2.170 54.406 56.400 0.294 0.000 0.827 278 E CB 1.965 31.829 29.700 0.273 0.000 1.101 278 E HN -0.017 nan 8.360 nan 0.000 0.393 279 P HA -0.136 nan 4.420 nan 0.000 0.213 279 P C 0.870 178.515 177.300 0.575 0.000 1.170 279 P CA 1.635 64.977 63.100 0.403 0.000 0.902 279 P CB -0.087 31.651 31.700 0.063 0.000 0.789 280 W N 0.187 121.746 121.300 0.430 0.000 2.321 280 W HA -0.181 4.479 4.660 0.000 0.000 0.306 280 W C 2.666 179.493 176.519 0.514 0.000 1.217 280 W CA 1.219 58.806 57.345 0.403 0.000 1.257 280 W CB -0.535 29.029 29.460 0.173 0.000 1.145 280 W HN 0.081 nan 8.180 nan 0.000 0.509 281 E N -0.046 120.592 120.200 0.730 0.000 2.017 281 E HA -0.280 4.070 4.350 0.000 0.000 0.193 281 E C 2.226 179.103 176.600 0.463 0.000 0.997 281 E CA 1.428 58.147 56.400 0.530 0.000 0.804 281 E CB -0.241 29.671 29.700 0.354 0.000 0.757 281 E HN 0.111 nan 8.360 nan 0.000 0.448 282 Q N -0.148 119.933 119.800 0.469 0.000 2.135 282 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 282 Q C 2.031 178.366 176.000 0.558 0.000 0.981 282 Q CA 1.759 57.828 55.803 0.444 0.000 0.856 282 Q CB -0.662 28.217 28.738 0.235 0.000 0.902 282 Q HN 0.616 nan 8.270 nan 0.000 0.425 283 H N -0.296 119.094 119.070 0.534 0.000 2.321 283 H HA -0.067 4.489 4.556 0.000 0.000 0.300 283 H C 1.730 177.307 175.328 0.416 0.000 1.087 283 H CA 1.146 57.514 56.048 0.533 0.000 1.319 283 H CB 0.322 30.400 29.762 0.526 0.000 1.379 283 H HN 0.296 nan 8.280 nan 0.000 0.501 284 A N 0.856 123.989 122.820 0.522 0.000 2.067 284 A HA -0.040 4.280 4.320 0.000 0.000 0.217 284 A C 2.280 179.986 177.584 0.203 0.000 1.156 284 A CA 0.450 52.678 52.037 0.319 0.000 0.683 284 A CB -0.265 18.951 19.000 0.359 0.000 0.808 284 A HN 0.482 nan 8.150 nan 0.000 0.455 285 L N -2.308 119.055 121.223 0.232 0.000 2.162 285 L HA -0.000 4.340 4.340 0.000 0.000 0.205 285 L C 1.747 178.587 176.870 -0.050 0.000 1.086 285 L CA 1.567 56.442 54.840 0.058 0.000 0.778 285 L CB -0.431 41.682 42.059 0.090 0.000 0.928 285 L HN 0.657 nan 8.230 nan 0.000 0.446 286 W N -0.620 120.753 121.300 0.121 0.000 2.842 286 W HA 0.216 4.876 4.660 -0.000 0.000 0.267 286 W C 1.025 177.620 176.519 0.127 0.000 1.219 286 W CA -0.071 57.330 57.345 0.093 0.000 1.458 286 W CB 0.266 29.757 29.460 0.051 0.000 1.006 286 W HN -0.126 nan 8.180 nan 0.000 0.603 287 L N 0.969 122.439 121.223 0.412 0.000 3.096 287 L HA 0.209 4.549 4.340 0.000 0.000 0.272 287 L C 1.427 178.441 176.870 0.241 0.000 1.311 287 L CA -0.111 54.933 54.840 0.340 0.000 0.943 287 L CB -0.113 42.223 42.059 0.462 0.000 1.348 287 L HN -0.143 nan 8.230 nan 0.000 0.562 288 S N -0.961 114.837 115.700 0.163 0.000 2.488 288 S HA -0.182 4.288 4.470 0.000 0.000 0.246 288 S C 1.608 176.245 174.600 0.061 0.000 0.992 288 S CA 0.899 59.156 58.200 0.095 0.000 0.963 288 S CB -0.158 63.069 63.200 0.046 0.000 0.754 288 S HN 0.524 nan 8.310 nan 0.000 0.519 289 Q N 0.244 120.087 119.800 0.071 0.000 2.392 289 Q HA 0.217 4.557 4.340 0.000 0.000 0.203 289 Q C 0.957 176.977 176.000 0.032 0.000 0.917 289 Q CA -0.094 55.736 55.803 0.044 0.000 0.939 289 Q CB -0.970 27.800 28.738 0.053 0.000 1.063 289 Q HN 0.649 nan 8.270 nan 0.000 0.516 290 C N 2.524 121.856 119.300 0.052 0.000 2.437 290 C HA -0.001 4.459 4.460 0.000 0.000 0.399 290 C C 2.081 177.048 174.990 -0.039 0.000 1.478 290 C CA -0.077 58.961 59.018 0.033 0.000 1.538 290 C CB 0.011 27.771 27.740 0.033 0.000 2.506 290 C HN 0.437 nan 8.230 nan 0.000 0.603 291 R N 3.659 124.102 120.500 -0.095 0.000 2.148 291 R HA -0.053 4.287 4.340 0.000 0.000 0.227 291 R C 1.648 177.861 176.300 -0.145 0.000 1.103 291 R CA 1.919 57.880 56.100 -0.232 0.000 0.983 291 R CB -0.506 29.422 30.300 -0.620 0.000 0.874 291 R HN 0.885 nan 8.270 nan 0.000 0.451 292 F N -0.536 119.305 119.950 -0.182 0.000 2.163 292 F HA -0.071 4.456 4.527 0.000 0.000 0.297 292 F C 1.738 177.548 175.800 0.016 0.000 1.094 292 F CA 1.177 59.148 58.000 -0.048 0.000 1.290 292 F CB -0.307 38.664 39.000 -0.049 0.000 1.017 292 F HN -0.175 nan 8.300 nan 0.000 0.483 293 V N 0.809 120.683 119.914 -0.067 0.000 2.261 293 V HA -0.308 3.812 4.120 0.000 0.000 0.246 293 V C 2.395 178.377 176.094 -0.186 0.000 1.047 293 V CA 2.222 64.462 62.300 -0.100 0.000 1.015 293 V CB -0.762 30.992 31.823 -0.116 0.000 0.642 293 V HN 0.227 nan 8.190 nan 0.000 0.446 294 K N -0.338 119.985 120.400 -0.128 0.000 2.044 294 K HA -0.258 4.062 4.320 0.000 0.000 0.210 294 K C 2.139 178.639 176.600 -0.166 0.000 1.049 294 K CA 1.970 58.186 56.287 -0.119 0.000 0.927 294 K CB -0.530 31.915 32.500 -0.093 0.000 0.713 294 K HN 0.299 nan 8.250 nan 0.000 0.443 295 L N 0.765 121.874 121.223 -0.190 0.000 2.017 295 L HA -0.192 4.148 4.340 0.000 0.000 0.208 295 L C 2.140 178.859 176.870 -0.252 0.000 1.073 295 L CA 1.767 56.494 54.840 -0.189 0.000 0.745 295 L CB -0.235 41.731 42.059 -0.155 0.000 0.894 295 L HN 0.174 nan 8.230 nan 0.000 0.432 296 M N -0.890 118.472 119.600 -0.396 0.000 2.134 296 M HA -0.048 4.432 4.480 0.000 0.000 0.262 296 M C 2.140 178.111 176.300 -0.549 0.000 1.076 296 M CA 1.421 56.435 55.300 -0.477 0.000 1.143 296 M CB -1.031 31.183 32.600 -0.643 0.000 1.346 296 M HN 0.152 nan 8.290 nan 0.000 0.421 297 K N 0.085 120.091 120.400 -0.658 0.000 2.186 297 K HA 0.258 4.578 4.320 0.000 0.000 0.202 297 K C 1.007 177.396 176.600 -0.352 0.000 1.052 297 K CA 0.856 56.711 56.287 -0.720 0.000 0.965 297 K CB -0.424 31.494 32.500 -0.969 0.000 0.746 297 K HN 0.480 nan 8.250 nan 0.000 0.457 298 G N 1.125 109.793 108.800 -0.221 0.000 2.663 298 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 298 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 298 G C 0.156 175.037 174.900 -0.032 0.000 1.288 298 G CA -0.025 45.008 45.100 -0.112 0.000 0.836 298 G HN 0.078 nan 8.290 nan 0.000 0.584 299 Q N -0.374 119.409 119.800 -0.028 0.000 2.123 299 Q HA 0.167 4.507 4.340 0.000 0.000 0.199 299 Q C 2.823 178.825 176.000 0.004 0.000 0.966 299 Q CA 2.209 58.006 55.803 -0.010 0.000 0.845 299 Q CB -0.285 28.438 28.738 -0.024 0.000 0.907 299 Q HN 0.655 nan 8.270 nan 0.000 0.439 300 L N -0.562 120.663 121.223 0.003 0.000 2.042 300 L HA -0.232 4.108 4.340 0.000 0.000 0.210 300 L C 2.223 179.100 176.870 0.011 0.000 1.076 300 L CA 1.795 56.635 54.840 0.000 0.000 0.749 300 L CB -0.783 41.275 42.059 -0.002 0.000 0.893 300 L HN 0.329 nan 8.230 nan 0.000 0.432 301 Y N 1.082 121.336 120.300 -0.077 0.000 2.097 301 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 301 Y C 2.481 178.353 175.900 -0.045 0.000 1.152 301 Y CA 1.707 59.762 58.100 -0.075 0.000 1.136 301 Y CB -0.261 38.123 38.460 -0.126 0.000 0.975 301 Y HN -0.010 nan 8.280 nan 0.000 0.498 302 I N 0.322 120.901 120.570 0.015 0.000 2.335 302 I HA -0.325 3.845 4.170 0.000 0.000 0.251 302 I C 1.707 177.757 176.117 -0.112 0.000 1.129 302 I CA 1.593 62.865 61.300 -0.046 0.000 1.402 302 I CB -0.516 37.510 38.000 0.043 0.000 1.069 302 I HN 0.288 nan 8.210 nan 0.000 0.424 303 D N 0.335 120.683 120.400 -0.087 0.000 2.149 303 D HA -0.112 4.528 4.640 0.000 0.000 0.201 303 D C 2.216 178.448 176.300 -0.113 0.000 0.972 303 D CA 1.374 55.325 54.000 -0.081 0.000 0.835 303 D CB -0.340 40.427 40.800 -0.054 0.000 0.966 303 D HN 0.254 nan 8.370 nan 0.000 0.476 304 T N 0.416 114.876 114.554 -0.156 0.000 2.951 304 T HA -0.026 4.324 4.350 0.000 0.000 0.268 304 T C 2.189 176.768 174.700 -0.203 0.000 1.073 304 T CA 0.282 62.285 62.100 -0.163 0.000 1.134 304 T CB 0.060 68.831 68.868 -0.161 0.000 0.884 304 T HN -0.034 nan 8.240 nan 0.000 0.479 305 V N 1.643 121.377 119.914 -0.300 0.000 2.323 305 V HA -0.086 4.034 4.120 0.000 0.000 0.244 305 V C 2.876 178.884 176.094 -0.143 0.000 1.041 305 V CA 1.618 63.769 62.300 -0.249 0.000 1.025 305 V CB -1.074 30.567 31.823 -0.303 0.000 0.656 305 V HN 0.489 nan 8.190 nan 0.000 0.451 306 A N -0.004 122.738 122.820 -0.131 0.000 1.933 306 A HA -0.109 4.211 4.320 0.000 0.000 0.218 306 A C 2.336 179.865 177.584 -0.091 0.000 1.175 306 A CA 2.030 54.005 52.037 -0.105 0.000 0.628 306 A CB -0.643 18.304 19.000 -0.089 0.000 0.814 306 A HN 0.574 nan 8.150 nan 0.000 0.444 307 A N -0.740 122.029 122.820 -0.086 0.000 2.014 307 A HA -0.035 4.285 4.320 0.000 0.000 0.218 307 A C 2.032 179.580 177.584 -0.061 0.000 1.163 307 A CA 1.509 53.505 52.037 -0.068 0.000 0.652 307 A CB -0.345 18.617 19.000 -0.062 0.000 0.808 307 A HN 0.512 nan 8.150 nan 0.000 0.449 308 K N -0.174 120.186 120.400 -0.067 0.000 2.044 308 K HA -0.146 4.175 4.320 0.000 0.000 0.210 308 K C -0.663 175.912 176.600 -0.042 0.000 1.049 308 K CA 1.889 58.146 56.287 -0.050 0.000 0.927 308 K CB -0.717 31.755 32.500 -0.048 0.000 0.713 308 K HN 0.446 nan 8.250 nan 0.000 0.443 309 P HA -0.121 nan 4.420 nan 0.000 0.217 309 P C 1.595 178.867 177.300 -0.045 0.000 1.154 309 P CA 1.021 64.092 63.100 -0.049 0.000 0.841 309 P CB -0.092 31.565 31.700 -0.073 0.000 0.788 310 V N 0.981 120.864 119.914 -0.051 0.000 2.594 310 V HA -0.182 3.939 4.120 0.000 0.000 0.253 310 V C 2.402 178.476 176.094 -0.033 0.000 1.069 310 V CA 1.702 63.976 62.300 -0.043 0.000 1.082 310 V CB -1.266 30.529 31.823 -0.047 0.000 0.680 310 V HN 0.066 nan 8.190 nan 0.000 0.469 311 L N -0.420 120.784 121.223 -0.032 0.000 2.270 311 L HA 0.411 4.752 4.340 0.000 0.000 0.210 311 L C 2.399 179.257 176.870 -0.020 0.000 1.104 311 L CA 1.757 56.582 54.840 -0.025 0.000 0.804 311 L CB -0.938 41.106 42.059 -0.024 0.000 0.937 311 L HN 0.133 nan 8.230 nan 0.000 0.450 312 A N 0.119 122.928 122.820 -0.020 0.000 1.968 312 A HA -0.100 4.220 4.320 0.000 0.000 0.217 312 A C 2.206 179.781 177.584 -0.014 0.000 1.169 312 A CA 1.397 53.426 52.037 -0.014 0.000 0.638 312 A CB -0.463 18.530 19.000 -0.012 0.000 0.812 312 A HN 0.573 nan 8.150 nan 0.000 0.446 313 E N -0.206 119.983 120.200 -0.019 0.000 2.072 313 E HA -0.170 4.180 4.350 0.000 0.000 0.191 313 E C 1.846 178.436 176.600 -0.016 0.000 0.985 313 E CA 1.195 57.584 56.400 -0.019 0.000 0.801 313 E CB -0.085 29.600 29.700 -0.025 0.000 0.750 313 E HN 0.716 nan 8.360 nan 0.000 0.452 314 E N 0.224 120.414 120.200 -0.017 0.000 2.268 314 E HA -0.192 4.158 4.350 0.000 0.000 0.195 314 E C 1.801 178.395 176.600 -0.011 0.000 0.995 314 E CA 0.703 57.094 56.400 -0.015 0.000 0.836 314 E CB 0.129 29.820 29.700 -0.016 0.000 0.763 314 E HN -0.075 nan 8.360 nan 0.000 0.491 315 K N 1.142 121.536 120.400 -0.011 0.000 2.137 315 K HA -0.047 4.273 4.320 0.000 0.000 0.202 315 K C -0.227 176.369 176.600 -0.006 0.000 1.052 315 K CA 0.868 57.151 56.287 -0.008 0.000 0.961 315 K CB 0.258 32.754 32.500 -0.007 0.000 0.741 315 K HN -0.005 nan 8.250 nan 0.000 0.452 316 E N 0.000 120.196 120.200 -0.007 0.000 2.725 316 E HA 0.000 4.350 4.350 0.000 0.000 0.291 316 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 316 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 316 E HN 0.000 nan 8.360 nan 0.000 0.440