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_D 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 0.000 175.985 175.900 0.141 0.000 1.272 216 Y CA 0.000 58.170 58.100 0.117 0.000 1.940 216 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 217 F N 3.905 123.807 119.950 -0.080 0.000 2.467 217 F HA 0.814 5.342 4.527 0.000 0.000 0.336 217 F C -2.352 173.366 175.800 -0.136 0.000 1.123 217 F CA -2.864 55.080 58.000 -0.093 0.000 0.964 217 F CB 1.416 40.399 39.000 -0.029 0.000 1.136 217 F HN 0.109 nan 8.300 nan 0.000 0.447 218 P HA 0.177 nan 4.420 nan 0.000 0.275 218 P C 0.027 177.472 177.300 0.241 0.000 1.227 218 P CA -0.135 63.073 63.100 0.180 0.000 0.781 218 P CB 0.998 32.845 31.700 0.245 0.000 0.906 219 Q N 1.790 121.633 119.800 0.072 0.000 2.084 219 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 219 Q C -0.289 175.498 176.000 -0.356 0.000 0.978 219 Q CA 1.786 57.494 55.803 -0.159 0.000 0.844 219 Q CB -0.242 28.422 28.738 -0.124 0.000 0.898 219 Q HN 0.523 nan 8.270 nan 0.000 0.426 220 Y N -1.244 119.208 120.300 0.253 0.000 2.863 220 Y HA 0.328 4.879 4.550 0.001 0.000 0.348 220 Y C -1.919 174.076 175.900 0.159 0.000 1.028 220 Y CA -2.525 55.701 58.100 0.211 0.000 1.213 220 Y CB 1.444 40.097 38.460 0.321 0.000 1.120 220 Y HN 0.119 nan 8.280 nan 0.000 0.598 221 P HA -0.198 nan 4.420 nan 0.000 0.221 221 P C 1.282 178.536 177.300 -0.076 0.000 1.145 221 P CA 1.412 64.558 63.100 0.077 0.000 0.795 221 P CB 0.386 32.139 31.700 0.087 0.000 0.775 222 E N -1.163 118.914 120.200 -0.204 0.000 2.418 222 E HA -0.158 4.193 4.350 0.001 0.000 0.197 222 E C 0.484 176.656 176.600 -0.713 0.000 1.026 222 E CA 1.162 57.266 56.400 -0.494 0.000 0.862 222 E CB -0.755 28.530 29.700 -0.690 0.000 0.799 222 E HN 0.440 nan 8.360 nan 0.000 0.518 223 Y N -0.426 119.794 120.300 -0.134 0.000 2.641 223 Y HA 0.492 5.043 4.550 0.001 0.000 0.248 223 Y C 2.074 177.706 175.900 -0.446 0.000 1.170 223 Y CA -0.083 57.882 58.100 -0.225 0.000 1.201 223 Y CB 0.772 39.076 38.460 -0.260 0.000 1.232 223 Y HN 0.098 nan 8.280 nan 0.000 0.537 224 A N 0.499 123.096 122.820 -0.370 0.000 2.024 224 A HA -0.086 4.234 4.320 0.001 0.000 0.220 224 A C 0.882 178.033 177.584 -0.722 0.000 1.164 224 A CA 1.031 52.566 52.037 -0.837 0.000 0.643 224 A CB -0.408 18.427 19.000 -0.274 0.000 0.806 224 A HN 0.200 nan 8.150 nan 0.000 0.451 225 I N 0.239 120.588 120.570 -0.368 0.000 2.428 225 I HA 0.100 4.271 4.170 0.001 0.000 0.289 225 I C 1.365 177.365 176.117 -0.196 0.000 1.019 225 I CA -0.309 60.856 61.300 -0.225 0.000 1.351 225 I CB 0.811 38.737 38.000 -0.123 0.000 1.412 225 I HN 0.512 nan 8.210 nan 0.000 0.513 226 E N 3.457 123.571 120.200 -0.144 0.000 2.118 226 E HA -0.201 4.149 4.350 0.001 0.000 0.195 226 E C 1.203 177.764 176.600 -0.064 0.000 0.992 226 E CA 1.872 58.210 56.400 -0.104 0.000 0.804 226 E CB 0.417 30.077 29.700 -0.067 0.000 0.741 226 E HN 0.752 nan 8.360 nan 0.000 0.458 227 T N 0.511 115.043 114.554 -0.037 0.000 2.759 227 T HA -0.131 4.219 4.350 0.001 0.000 0.269 227 T C 1.886 176.600 174.700 0.023 0.000 1.042 227 T CA 1.295 63.394 62.100 -0.002 0.000 1.140 227 T CB -0.271 68.599 68.868 0.003 0.000 0.864 227 T HN 0.325 nan 8.240 nan 0.000 0.455 228 A N 1.428 124.259 122.820 0.018 0.000 2.066 228 A HA -0.006 4.315 4.320 0.001 0.000 0.218 228 A C 2.392 180.081 177.584 0.176 0.000 1.157 228 A CA 0.853 52.938 52.037 0.081 0.000 0.670 228 A CB -0.345 18.674 19.000 0.032 0.000 0.804 228 A HN 0.387 nan 8.150 nan 0.000 0.453 229 R N -0.662 119.908 120.500 0.117 0.000 2.100 229 R HA 0.129 4.470 4.340 0.001 0.000 0.220 229 R C 1.875 178.315 176.300 0.232 0.000 1.091 229 R CA 0.901 57.084 56.100 0.138 0.000 0.986 229 R CB -0.391 29.982 30.300 0.122 0.000 0.888 229 R HN 0.474 nan 8.270 nan 0.000 0.444 230 L N 0.578 121.885 121.223 0.140 0.000 2.046 230 L HA -0.161 4.179 4.340 0.001 0.000 0.208 230 L C 2.519 179.532 176.870 0.238 0.000 1.077 230 L CA 1.252 56.184 54.840 0.153 0.000 0.747 230 L CB -0.435 41.642 42.059 0.029 0.000 0.896 230 L HN 0.105 nan 8.230 nan 0.000 0.432 231 R N -0.018 120.577 120.500 0.158 0.000 2.127 231 R HA -0.151 4.189 4.340 0.001 0.000 0.238 231 R C 2.300 178.681 176.300 0.136 0.000 1.134 231 R CA 1.930 58.110 56.100 0.134 0.000 0.975 231 R CB -1.197 29.162 30.300 0.097 0.000 0.865 231 R HN 0.553 nan 8.270 nan 0.000 0.447 232 T N -1.962 112.650 114.554 0.098 0.000 3.051 232 T HA -0.071 4.279 4.350 0.001 0.000 0.269 232 T C 1.358 176.046 174.700 -0.019 0.000 1.127 232 T CA 0.734 62.812 62.100 -0.036 0.000 1.107 232 T CB -0.299 68.423 68.868 -0.244 0.000 0.898 232 T HN 0.094 nan 8.240 nan 0.000 0.517 233 F N 1.447 121.480 119.950 0.138 0.000 2.731 233 F HA 0.366 4.893 4.527 0.000 0.000 0.304 233 F C 2.066 177.983 175.800 0.194 0.000 1.133 233 F CA -0.678 57.420 58.000 0.165 0.000 1.380 233 F CB -0.305 38.651 39.000 -0.074 0.000 1.079 233 F HN 0.271 nan 8.300 nan 0.000 0.550 234 E N 1.303 121.676 120.200 0.288 0.000 2.108 234 E HA -0.296 4.054 4.350 0.001 0.000 0.203 234 E C 2.056 178.789 176.600 0.221 0.000 1.022 234 E CA 1.643 58.169 56.400 0.211 0.000 0.823 234 E CB -0.016 29.771 29.700 0.146 0.000 0.744 234 E HN 0.364 nan 8.360 nan 0.000 0.456 235 A N 0.520 123.512 122.820 0.286 0.000 2.308 235 A HA 0.005 4.325 4.320 0.001 0.000 0.217 235 A C 0.448 178.187 177.584 0.259 0.000 1.216 235 A CA -0.560 51.633 52.037 0.261 0.000 0.864 235 A CB -0.475 18.675 19.000 0.250 0.000 0.902 235 A HN 0.546 nan 8.150 nan 0.000 0.499 236 W N 2.257 123.551 121.300 -0.010 0.000 2.409 236 W HA 0.071 4.731 4.660 0.001 0.000 0.338 236 W C -2.679 173.744 176.519 -0.160 0.000 1.273 236 W CA -1.258 55.874 57.345 -0.354 0.000 1.299 236 W CB 0.405 29.739 29.460 -0.210 0.000 1.192 236 W HN 0.106 nan 8.180 nan 0.000 0.565 237 P HA -0.068 nan 4.420 nan 0.000 0.262 237 P C 0.343 177.422 177.300 -0.369 0.000 1.199 237 P CA 0.651 63.443 63.100 -0.514 0.000 0.763 237 P CB 0.260 31.587 31.700 -0.622 0.000 0.790 238 R N 2.883 123.295 120.500 -0.146 0.000 2.323 238 R HA -0.015 4.325 4.340 0.001 0.000 0.198 238 R C 1.125 177.388 176.300 -0.061 0.000 0.988 238 R CA 0.563 56.631 56.100 -0.053 0.000 1.041 238 R CB -0.507 29.786 30.300 -0.011 0.000 0.926 238 R HN 0.442 nan 8.270 nan 0.000 0.476 239 N N 0.423 119.060 118.700 -0.104 0.000 2.299 239 N HA 0.019 4.760 4.740 0.001 0.000 0.187 239 N C -0.422 175.043 175.510 -0.074 0.000 1.099 239 N CA -0.208 52.797 53.050 -0.074 0.000 0.867 239 N CB 0.368 38.811 38.487 -0.073 0.000 0.974 239 N HN 0.023 nan 8.380 nan 0.000 0.477 240 L N 1.913 123.065 121.223 -0.118 0.000 2.436 240 L HA 0.112 4.452 4.340 0.001 0.000 0.265 240 L C 1.637 178.507 176.870 -0.000 0.000 1.168 240 L CA 0.270 55.063 54.840 -0.079 0.000 0.815 240 L CB 0.859 42.811 42.059 -0.178 0.000 1.109 240 L HN -0.090 nan 8.230 nan 0.000 0.462 241 K N 0.932 121.346 120.400 0.025 0.000 2.025 241 K HA -0.097 4.223 4.320 0.001 0.000 0.207 241 K C 0.293 176.898 176.600 0.008 0.000 1.049 241 K CA 0.881 57.186 56.287 0.030 0.000 0.933 241 K CB -0.152 32.383 32.500 0.059 0.000 0.714 241 K HN 0.545 nan 8.250 nan 0.000 0.438 242 Q N 1.990 121.773 119.800 -0.027 0.000 2.255 242 Q HA 0.032 4.372 4.340 0.001 0.000 0.280 242 Q C -0.338 175.587 176.000 -0.125 0.000 1.068 242 Q CA 0.537 56.241 55.803 -0.165 0.000 0.911 242 Q CB 0.403 28.844 28.738 -0.496 0.000 1.157 242 Q HN -0.165 nan 8.270 nan 0.000 0.380 243 K N 4.348 124.635 120.400 -0.188 0.000 2.130 243 K HA 0.243 4.563 4.320 0.001 0.000 0.268 243 K C -1.796 174.523 176.600 -0.469 0.000 0.983 243 K CA -2.453 53.714 56.287 -0.201 0.000 0.893 243 K CB 0.780 33.217 32.500 -0.106 0.000 1.066 243 K HN 0.215 nan 8.250 nan 0.000 0.450 244 P HA -0.253 nan 4.420 nan 0.000 0.222 244 P C 1.085 177.863 177.300 -0.869 0.000 1.157 244 P CA 1.686 64.100 63.100 -1.144 0.000 0.905 244 P CB 0.074 31.416 31.700 -0.598 0.000 0.792 245 H N -0.973 117.816 119.070 -0.468 0.000 2.387 245 H HA -0.099 4.457 4.556 0.000 0.000 0.299 245 H C 2.015 177.175 175.328 -0.280 0.000 1.090 245 H CA 1.658 57.526 56.048 -0.300 0.000 1.332 245 H CB -0.183 29.480 29.762 -0.166 0.000 1.386 245 H HN 0.222 nan 8.280 nan 0.000 0.516 246 Q N -0.460 119.217 119.800 -0.205 0.000 2.123 246 Q HA -0.058 4.282 4.340 0.001 0.000 0.199 246 Q C 2.262 178.072 176.000 -0.316 0.000 0.966 246 Q CA 1.158 56.848 55.803 -0.188 0.000 0.845 246 Q CB 0.165 28.821 28.738 -0.136 0.000 0.907 246 Q HN 0.464 nan 8.270 nan 0.000 0.439 247 L N 0.092 121.026 121.223 -0.481 0.000 2.109 247 L HA -0.086 4.254 4.340 0.001 0.000 0.207 247 L C 2.451 179.173 176.870 -0.247 0.000 1.086 247 L CA 0.830 55.426 54.840 -0.408 0.000 0.760 247 L CB -0.454 41.153 42.059 -0.754 0.000 0.910 247 L HN 0.195 nan 8.230 nan 0.000 0.437 248 A N -0.106 122.480 122.820 -0.391 0.000 1.930 248 A HA -0.187 4.133 4.320 0.001 0.000 0.217 248 A C 2.154 179.646 177.584 -0.153 0.000 1.175 248 A CA 1.386 53.310 52.037 -0.188 0.000 0.627 248 A CB -0.339 18.500 19.000 -0.269 0.000 0.815 248 A HN 0.425 nan 8.150 nan 0.000 0.443 249 E N -0.201 119.865 120.200 -0.223 0.000 2.106 249 E HA -0.062 4.288 4.350 0.001 0.000 0.192 249 E C 1.842 178.335 176.600 -0.179 0.000 0.984 249 E CA 0.846 57.197 56.400 -0.083 0.000 0.806 249 E CB -0.221 29.464 29.700 -0.026 0.000 0.750 249 E HN 0.587 nan 8.360 nan 0.000 0.458 250 A N 0.150 122.596 122.820 -0.623 0.000 2.261 250 A HA 0.252 4.572 4.320 0.001 0.000 0.208 250 A C 1.622 178.913 177.584 -0.489 0.000 1.223 250 A CA 0.797 52.035 52.037 -1.331 0.000 0.833 250 A CB -0.497 17.892 19.000 -1.017 0.000 0.830 250 A HN 0.347 nan 8.150 nan 0.000 0.483 251 G N -1.869 106.935 108.800 0.006 0.000 2.176 251 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 251 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 251 G C 0.048 174.912 174.900 -0.060 0.000 0.979 251 G CA 0.203 45.317 45.100 0.023 0.000 0.641 251 G HN 0.424 nan 8.290 nan 0.000 0.530 252 F N 0.687 120.675 119.950 0.064 0.000 2.384 252 F HA 0.660 5.188 4.527 0.001 0.000 0.338 252 F C 0.741 176.590 175.800 0.083 0.000 1.103 252 F CA -0.919 57.065 58.000 -0.027 0.000 1.157 252 F CB 0.838 39.775 39.000 -0.106 0.000 1.167 252 F HN 0.178 nan 8.300 nan 0.000 0.529 253 F N 1.286 121.269 119.950 0.057 0.000 2.561 253 F HA 0.504 5.031 4.527 0.001 0.000 0.321 253 F C -1.433 174.077 175.800 -0.483 0.000 1.065 253 F CA -1.807 56.011 58.000 -0.303 0.000 0.934 253 F CB 0.565 39.136 39.000 -0.715 0.000 1.215 253 F HN 0.364 nan 8.300 nan 0.000 0.471 254 Y N 2.845 122.550 120.300 -0.991 0.000 2.404 254 Y HA 0.253 4.803 4.550 0.001 0.000 0.344 254 Y C 1.526 177.221 175.900 -0.341 0.000 0.995 254 Y CA -0.873 56.728 58.100 -0.831 0.000 1.201 254 Y CB 1.024 38.763 38.460 -1.202 0.000 1.151 254 Y HN 0.895 nan 8.280 nan 0.000 0.517 255 T N 1.340 115.673 114.554 -0.368 0.000 3.155 255 T HA 0.100 4.450 4.350 0.001 0.000 0.264 255 T C 1.489 175.889 174.700 -0.500 0.000 1.160 255 T CA 0.679 62.593 62.100 -0.310 0.000 1.075 255 T CB -0.724 68.019 68.868 -0.208 0.000 0.921 255 T HN 1.362 nan 8.240 nan 0.000 0.533 256 G N 0.027 108.120 108.800 -1.179 0.000 2.162 256 G HA2 -0.204 3.756 3.960 0.001 0.000 0.260 256 G HA3 -0.204 3.756 3.960 0.001 0.000 0.260 256 G C 0.001 174.574 174.900 -0.545 0.000 0.976 256 G CA -0.014 44.488 45.100 -0.995 0.000 0.655 256 G HN 0.789 nan 8.290 nan 0.000 0.533 257 V N 0.318 120.002 119.914 -0.385 0.000 2.407 257 V HA 0.734 4.854 4.120 0.001 0.000 0.291 257 V C 1.465 177.623 176.094 0.107 0.000 1.018 257 V CA 0.244 62.495 62.300 -0.081 0.000 0.842 257 V CB 0.684 32.469 31.823 -0.063 0.000 0.996 257 V HN 1.830 nan 8.190 nan 0.000 0.426 258 G N 4.977 113.843 108.800 0.110 0.000 2.665 258 G HA2 -0.313 3.647 3.960 0.001 0.000 0.326 258 G HA3 -0.313 3.647 3.960 0.001 0.000 0.326 258 G C 0.346 175.307 174.900 0.100 0.000 1.231 258 G CA 0.833 45.981 45.100 0.080 0.000 0.992 258 G HN 1.086 nan 8.290 nan 0.000 0.549 259 D N 0.566 121.007 120.400 0.069 0.000 2.891 259 D HA 0.291 4.931 4.640 0.001 0.000 0.332 259 D C 0.394 176.992 176.300 0.496 0.000 1.369 259 D CA -0.349 53.649 54.000 -0.003 0.000 0.827 259 D CB -0.233 40.470 40.800 -0.162 0.000 1.141 259 D HN 0.589 nan 8.370 nan 0.000 0.464 260 R N 0.435 121.214 120.500 0.466 0.000 2.229 260 R HA 0.541 4.882 4.340 0.001 0.000 0.332 260 R C 0.110 176.551 176.300 0.235 0.000 0.989 260 R CA -0.785 55.481 56.100 0.277 0.000 0.842 260 R CB 2.062 32.421 30.300 0.099 0.000 1.119 260 R HN 0.121 nan 8.270 nan 0.000 0.456 261 V N -0.022 119.929 119.914 0.062 0.000 3.103 261 V HA 0.703 4.823 4.120 0.001 0.000 0.318 261 V C -0.125 175.750 176.094 -0.365 0.000 1.114 261 V CA -1.190 60.986 62.300 -0.206 0.000 1.020 261 V CB 2.265 33.940 31.823 -0.247 0.000 1.085 261 V HN 0.697 nan 8.190 nan 0.000 0.446 262 R N 0.104 120.259 120.500 -0.576 0.000 2.740 262 R HA 0.606 4.947 4.340 0.001 0.000 0.273 262 R C -1.460 174.761 176.300 -0.131 0.000 0.998 262 R CA -0.473 55.372 56.100 -0.424 0.000 0.900 262 R CB 1.998 31.859 30.300 -0.732 0.000 1.223 262 R HN 0.987 nan 8.270 nan 0.000 0.466 263 C N 3.786 123.172 119.300 0.144 0.000 2.499 263 C HA 0.225 4.685 4.460 0.001 0.000 0.386 263 C C 1.927 176.998 174.990 0.135 0.000 1.293 263 C CA -0.635 58.374 59.018 -0.015 0.000 1.884 263 C CB -1.064 26.598 27.740 -0.129 0.000 2.509 263 C HN 0.911 nan 8.230 nan 0.000 0.566 264 F N 4.268 124.354 119.950 0.226 0.000 2.269 264 F HA 0.026 4.553 4.527 0.001 0.000 0.301 264 F C 2.028 178.001 175.800 0.288 0.000 1.082 264 F CA 1.690 59.958 58.000 0.446 0.000 1.360 264 F CB -0.698 38.456 39.000 0.256 0.000 1.041 264 F HN 0.560 nan 8.300 nan 0.000 0.512 265 S N 0.336 115.301 115.700 -1.225 0.000 2.339 265 S HA -0.138 4.332 4.470 0.001 0.000 0.213 265 S C 2.227 176.692 174.600 -0.225 0.000 1.033 265 S CA 0.957 58.640 58.200 -0.862 0.000 0.950 265 S CB -1.009 61.593 63.200 -0.996 0.000 0.893 265 S HN 0.668 nan 8.310 nan 0.000 0.492 266 C N 0.492 119.739 119.300 -0.087 0.000 2.514 266 C HA 0.611 5.071 4.460 0.001 0.000 0.271 266 C C 2.117 177.178 174.990 0.119 0.000 1.399 266 C CA 0.188 59.241 59.018 0.059 0.000 1.765 266 C CB -0.954 26.873 27.740 0.146 0.000 1.893 266 C HN 0.972 nan 8.230 nan 0.000 0.531 267 G N 0.397 109.313 108.800 0.193 0.000 2.179 267 G HA2 -0.013 3.948 3.960 0.001 0.000 0.260 267 G HA3 -0.013 3.948 3.960 0.001 0.000 0.260 267 G C 0.525 175.563 174.900 0.229 0.000 0.977 267 G CA 0.376 45.686 45.100 0.350 0.000 0.641 267 G HN 1.266 nan 8.290 nan 0.000 0.533 268 G N 0.107 109.014 108.800 0.179 0.000 2.491 268 G HA2 0.612 4.572 3.960 0.001 0.000 0.238 268 G HA3 0.612 4.572 3.960 0.001 0.000 0.238 268 G C 0.483 175.436 174.900 0.089 0.000 1.277 268 G CA 0.601 45.788 45.100 0.144 0.000 0.851 268 G HN 1.335 nan 8.290 nan 0.000 0.573 269 G N -0.048 108.750 108.800 -0.005 0.000 2.495 269 G HA2 0.601 4.561 3.960 0.001 0.000 0.318 269 G HA3 0.601 4.561 3.960 0.001 0.000 0.318 269 G C -0.731 174.043 174.900 -0.209 0.000 1.257 269 G CA -0.698 44.333 45.100 -0.115 0.000 0.962 269 G HN 0.609 nan 8.290 nan 0.000 0.483 270 L N 1.562 122.591 121.223 -0.323 0.000 2.354 270 L HA 0.797 5.137 4.340 0.001 0.000 0.269 270 L C 0.139 176.803 176.870 -0.343 0.000 1.005 270 L CA -0.907 53.647 54.840 -0.477 0.000 0.819 270 L CB 2.331 43.955 42.059 -0.725 0.000 1.311 270 L HN 0.760 nan 8.230 nan 0.000 0.423 271 M N -0.694 118.612 119.600 -0.489 0.000 3.008 271 M HA 0.551 5.032 4.480 0.001 0.000 0.271 271 M C -1.484 174.591 176.300 -0.375 0.000 1.265 271 M CA -0.727 54.420 55.300 -0.255 0.000 0.817 271 M CB 2.035 34.572 32.600 -0.105 0.000 1.638 271 M HN 0.361 nan 8.290 nan 0.000 0.479 272 D N -0.219 120.107 120.400 -0.123 0.000 2.716 272 D HA -0.142 4.498 4.640 0.001 0.000 0.239 272 D C -1.783 174.454 176.300 -0.104 0.000 1.125 272 D CA 1.104 55.042 54.000 -0.103 0.000 0.681 272 D CB -1.271 39.433 40.800 -0.160 0.000 1.070 272 D HN 0.641 nan 8.370 nan 0.000 0.432 273 W N 1.253 122.528 121.300 -0.043 0.000 2.381 273 W HA 0.208 4.868 4.660 0.000 0.000 0.321 273 W C 1.455 177.973 176.519 -0.001 0.000 1.407 273 W CA -0.230 57.112 57.345 -0.006 0.000 1.274 273 W CB 0.315 29.807 29.460 0.053 0.000 1.310 273 W HN -0.081 nan 8.180 nan 0.000 0.551 274 N N 2.131 120.957 118.700 0.211 0.000 2.493 274 N HA 0.009 4.749 4.740 0.001 0.000 0.275 274 N C 0.942 176.554 175.510 0.170 0.000 1.186 274 N CA -0.182 52.954 53.050 0.143 0.000 0.978 274 N CB 0.918 39.463 38.487 0.095 0.000 1.184 274 N HN 0.434 nan 8.380 nan 0.000 0.487 275 D N 0.127 120.594 120.400 0.113 0.000 2.203 275 D HA -0.169 4.471 4.640 0.001 0.000 0.199 275 D C 0.622 176.991 176.300 0.115 0.000 0.997 275 D CA 1.371 55.430 54.000 0.098 0.000 0.863 275 D CB -0.015 40.824 40.800 0.065 0.000 0.928 275 D HN 0.594 nan 8.370 nan 0.000 0.458 276 N N 0.775 119.549 118.700 0.124 0.000 2.380 276 N HA -0.004 4.737 4.740 0.001 0.000 0.255 276 N C -0.810 174.806 175.510 0.176 0.000 1.158 276 N CA -0.170 52.958 53.050 0.131 0.000 0.878 276 N CB 0.365 38.912 38.487 0.101 0.000 1.138 276 N HN -0.137 nan 8.380 nan 0.000 0.509 277 D N 1.232 121.779 120.400 0.245 0.000 2.249 277 D HA 0.094 4.734 4.640 0.001 0.000 0.246 277 D C -0.319 176.222 176.300 0.402 0.000 1.114 277 D CA 0.137 54.338 54.000 0.336 0.000 0.854 277 D CB 1.701 42.770 40.800 0.449 0.000 1.132 277 D HN 0.176 nan 8.370 nan 0.000 0.461 278 E N 3.559 123.983 120.200 0.373 0.000 2.174 278 E HA 0.176 4.527 4.350 0.001 0.000 0.282 278 E C -1.929 174.967 176.600 0.493 0.000 0.992 278 E CA -2.067 54.548 56.400 0.359 0.000 0.803 278 E CB 1.957 31.843 29.700 0.311 0.000 1.090 278 E HN 0.011 nan 8.360 nan 0.000 0.396 279 P HA -0.168 nan 4.420 nan 0.000 0.213 279 P C 0.788 178.438 177.300 0.583 0.000 1.176 279 P CA 1.600 64.991 63.100 0.484 0.000 0.919 279 P CB -0.070 31.692 31.700 0.103 0.000 0.791 280 W N 0.059 121.616 121.300 0.427 0.000 2.338 280 W HA -0.174 4.486 4.660 0.000 0.000 0.304 280 W C 2.670 179.497 176.519 0.514 0.000 1.212 280 W CA 1.063 58.645 57.345 0.395 0.000 1.264 280 W CB -0.371 29.180 29.460 0.153 0.000 1.142 280 W HN 0.080 nan 8.180 nan 0.000 0.512 281 E N -0.184 120.461 120.200 0.742 0.000 2.028 281 E HA -0.261 4.089 4.350 0.001 0.000 0.191 281 E C 2.213 179.081 176.600 0.448 0.000 0.988 281 E CA 1.165 57.890 56.400 0.542 0.000 0.799 281 E CB -0.171 29.761 29.700 0.388 0.000 0.755 281 E HN 0.115 nan 8.360 nan 0.000 0.447 282 Q N -0.328 119.754 119.800 0.471 0.000 2.234 282 Q HA -0.208 4.132 4.340 0.001 0.000 0.206 282 Q C 1.899 178.243 176.000 0.573 0.000 0.980 282 Q CA 1.494 57.564 55.803 0.444 0.000 0.869 282 Q CB -0.477 28.390 28.738 0.214 0.000 0.912 282 Q HN 0.598 nan 8.270 nan 0.000 0.436 283 H N -0.362 119.038 119.070 0.549 0.000 2.307 283 H HA 0.005 4.562 4.556 0.000 0.000 0.303 283 H C 1.808 177.400 175.328 0.441 0.000 1.073 283 H CA 1.045 57.448 56.048 0.592 0.000 1.338 283 H CB 0.346 30.478 29.762 0.618 0.000 1.389 283 H HN 0.269 nan 8.280 nan 0.000 0.503 284 A N 0.856 123.989 122.820 0.523 0.000 2.067 284 A HA -0.076 4.244 4.320 0.001 0.000 0.219 284 A C 2.372 180.037 177.584 0.134 0.000 1.158 284 A CA 0.762 52.962 52.037 0.272 0.000 0.661 284 A CB -0.543 18.596 19.000 0.232 0.000 0.801 284 A HN 0.530 nan 8.150 nan 0.000 0.452 285 L N -2.205 119.101 121.223 0.139 0.000 2.049 285 L HA -0.094 4.246 4.340 0.001 0.000 0.203 285 L C 2.247 178.990 176.870 -0.210 0.000 1.074 285 L CA 1.451 56.232 54.840 -0.097 0.000 0.749 285 L CB -0.178 41.796 42.059 -0.142 0.000 0.907 285 L HN 0.655 nan 8.230 nan 0.000 0.439 286 W N -0.636 120.730 121.300 0.110 0.000 2.812 286 W HA 0.178 4.838 4.660 0.000 0.000 0.263 286 W C 0.785 177.382 176.519 0.130 0.000 1.284 286 W CA -0.116 57.281 57.345 0.086 0.000 1.430 286 W CB 0.260 29.744 29.460 0.040 0.000 1.088 286 W HN -0.067 nan 8.180 nan 0.000 0.623 287 L N 1.241 122.712 121.223 0.414 0.000 2.960 287 L HA 0.190 4.530 4.340 0.001 0.000 0.274 287 L C 1.742 178.774 176.870 0.270 0.000 1.327 287 L CA -0.095 54.964 54.840 0.365 0.000 0.860 287 L CB -0.068 42.300 42.059 0.515 0.000 1.239 287 L HN -0.098 nan 8.230 nan 0.000 0.551 288 S N -1.182 114.618 115.700 0.167 0.000 2.419 288 S HA -0.168 4.303 4.470 0.001 0.000 0.233 288 S C 1.558 176.207 174.600 0.081 0.000 1.016 288 S CA 0.758 59.016 58.200 0.097 0.000 0.974 288 S CB -0.042 63.179 63.200 0.035 0.000 0.786 288 S HN 0.492 nan 8.310 nan 0.000 0.492 289 Q N 0.380 120.236 119.800 0.093 0.000 2.444 289 Q HA 0.199 4.539 4.340 0.001 0.000 0.206 289 Q C 0.810 176.868 176.000 0.097 0.000 0.948 289 Q CA -0.010 55.842 55.803 0.081 0.000 0.946 289 Q CB -0.781 28.002 28.738 0.075 0.000 1.027 289 Q HN 0.706 nan 8.270 nan 0.000 0.513 290 C N 1.890 121.263 119.300 0.121 0.000 2.590 290 C HA 0.059 4.519 4.460 0.001 0.000 0.411 290 C C 1.892 176.953 174.990 0.119 0.000 1.420 290 C CA -0.442 58.656 59.018 0.134 0.000 1.643 290 C CB 0.165 28.010 27.740 0.175 0.000 2.528 290 C HN 0.347 nan 8.230 nan 0.000 0.606 291 R N 3.434 124.021 120.500 0.144 0.000 2.082 291 R HA -0.079 4.261 4.340 0.001 0.000 0.234 291 R C 1.783 178.219 176.300 0.227 0.000 1.136 291 R CA 2.076 58.291 56.100 0.192 0.000 0.935 291 R CB -1.159 29.297 30.300 0.260 0.000 0.842 291 R HN 0.896 nan 8.270 nan 0.000 0.430 292 F N 0.543 120.534 119.950 0.068 0.000 2.045 292 F HA -0.307 4.220 4.527 0.000 0.000 0.297 292 F C 2.150 178.012 175.800 0.104 0.000 1.114 292 F CA 1.869 59.935 58.000 0.109 0.000 1.207 292 F CB -0.782 38.236 39.000 0.030 0.000 0.964 292 F HN -0.152 nan 8.300 nan 0.000 0.486 293 V N 0.459 120.390 119.914 0.027 0.000 2.287 293 V HA -0.364 3.756 4.120 0.001 0.000 0.248 293 V C 2.428 178.426 176.094 -0.160 0.000 1.053 293 V CA 2.418 64.653 62.300 -0.108 0.000 1.027 293 V CB -0.767 30.982 31.823 -0.124 0.000 0.646 293 V HN 0.319 nan 8.190 nan 0.000 0.447 294 K N -0.462 119.908 120.400 -0.051 0.000 2.026 294 K HA -0.172 4.149 4.320 0.001 0.000 0.208 294 K C 2.063 178.614 176.600 -0.083 0.000 1.048 294 K CA 1.312 57.574 56.287 -0.041 0.000 0.929 294 K CB -0.391 32.119 32.500 0.016 0.000 0.713 294 K HN 0.237 nan 8.250 nan 0.000 0.439 295 L N 0.642 121.830 121.223 -0.058 0.000 2.046 295 L HA -0.168 4.173 4.340 0.001 0.000 0.208 295 L C 2.355 179.118 176.870 -0.179 0.000 1.077 295 L CA 1.652 56.454 54.840 -0.064 0.000 0.747 295 L CB -0.537 41.555 42.059 0.054 0.000 0.896 295 L HN 0.230 nan 8.230 nan 0.000 0.432 296 M N -1.207 118.185 119.600 -0.347 0.000 2.216 296 M HA -0.037 4.443 4.480 0.001 0.000 0.264 296 M C 1.885 177.833 176.300 -0.587 0.000 1.080 296 M CA 1.380 56.375 55.300 -0.508 0.000 1.153 296 M CB -0.744 31.374 32.600 -0.803 0.000 1.356 296 M HN 0.098 nan 8.290 nan 0.000 0.432 297 K N 0.033 120.038 120.400 -0.658 0.000 2.334 297 K HA 0.345 4.665 4.320 0.001 0.000 0.195 297 K C 0.872 177.316 176.600 -0.261 0.000 1.045 297 K CA 0.679 56.594 56.287 -0.620 0.000 1.004 297 K CB -0.106 31.906 32.500 -0.813 0.000 0.837 297 K HN 0.448 nan 8.250 nan 0.000 0.510 298 G N 1.615 110.315 108.800 -0.167 0.000 2.730 298 G HA2 -0.250 3.711 3.960 0.001 0.000 0.686 298 G HA3 -0.250 3.711 3.960 0.001 0.000 0.686 298 G C 0.290 175.184 174.900 -0.010 0.000 1.343 298 G CA -0.034 45.021 45.100 -0.075 0.000 0.826 298 G HN 0.073 nan 8.290 nan 0.000 0.582 299 Q N -0.290 119.502 119.800 -0.013 0.000 2.084 299 Q HA 0.070 4.411 4.340 0.001 0.000 0.202 299 Q C 2.842 178.841 176.000 -0.001 0.000 0.978 299 Q CA 2.404 58.203 55.803 -0.006 0.000 0.844 299 Q CB -0.298 28.433 28.738 -0.012 0.000 0.898 299 Q HN 0.661 nan 8.270 nan 0.000 0.426 300 L N -0.865 120.360 121.223 0.004 0.000 2.187 300 L HA -0.205 4.135 4.340 0.001 0.000 0.213 300 L C 2.016 178.898 176.870 0.020 0.000 1.100 300 L CA 1.229 56.072 54.840 0.005 0.000 0.765 300 L CB -0.458 41.605 42.059 0.008 0.000 0.904 300 L HN 0.326 nan 8.230 nan 0.000 0.437 301 Y N 0.512 120.767 120.300 -0.075 0.000 2.243 301 Y HA -0.130 4.421 4.550 0.001 0.000 0.293 301 Y C 2.341 178.211 175.900 -0.050 0.000 1.124 301 Y CA 1.163 59.217 58.100 -0.076 0.000 1.159 301 Y CB -0.057 38.324 38.460 -0.131 0.000 1.008 301 Y HN -0.016 nan 8.280 nan 0.000 0.527 302 I N 0.112 120.617 120.570 -0.110 0.000 2.286 302 I HA -0.300 3.871 4.170 0.001 0.000 0.248 302 I C 1.790 177.807 176.117 -0.167 0.000 1.115 302 I CA 1.522 62.732 61.300 -0.149 0.000 1.392 302 I CB -0.409 37.574 38.000 -0.030 0.000 1.065 302 I HN 0.232 nan 8.210 nan 0.000 0.418 303 D N 0.548 120.877 120.400 -0.117 0.000 2.097 303 D HA -0.122 4.519 4.640 0.001 0.000 0.197 303 D C 2.191 178.417 176.300 -0.123 0.000 0.984 303 D CA 1.631 55.572 54.000 -0.097 0.000 0.826 303 D CB -0.460 40.303 40.800 -0.060 0.000 0.973 303 D HN 0.271 nan 8.370 nan 0.000 0.460 304 T N 1.372 115.838 114.554 -0.147 0.000 2.569 304 T HA -0.137 4.214 4.350 0.001 0.000 0.263 304 T C 2.340 176.930 174.700 -0.184 0.000 1.074 304 T CA 1.369 63.383 62.100 -0.142 0.000 1.176 304 T CB -0.698 68.091 68.868 -0.132 0.000 0.863 304 T HN -0.066 nan 8.240 nan 0.000 0.410 305 V N 1.981 121.703 119.914 -0.319 0.000 2.233 305 V HA -0.293 3.827 4.120 0.001 0.000 0.252 305 V C 2.911 178.894 176.094 -0.186 0.000 1.063 305 V CA 2.104 64.231 62.300 -0.288 0.000 1.032 305 V CB -1.327 30.228 31.823 -0.446 0.000 0.645 305 V HN 0.625 nan 8.190 nan 0.000 0.446 306 A N -0.393 122.318 122.820 -0.180 0.000 1.972 306 A HA -0.032 4.288 4.320 0.001 0.000 0.219 306 A C 2.208 179.721 177.584 -0.118 0.000 1.169 306 A CA 1.763 53.711 52.037 -0.147 0.000 0.635 306 A CB -0.646 18.278 19.000 -0.127 0.000 0.810 306 A HN 0.681 nan 8.150 nan 0.000 0.446 307 A N -0.661 122.097 122.820 -0.103 0.000 2.239 307 A HA 0.133 4.453 4.320 0.001 0.000 0.209 307 A C 0.986 178.530 177.584 -0.068 0.000 1.171 307 A CA 0.278 52.269 52.037 -0.077 0.000 0.768 307 A CB -0.247 18.714 19.000 -0.065 0.000 0.790 307 A HN 0.524 nan 8.150 nan 0.000 0.478 308 K N 1.042 121.396 120.400 -0.077 0.000 2.126 308 K HA 0.396 4.717 4.320 0.001 0.000 0.257 308 K C -1.898 174.669 176.600 -0.056 0.000 1.007 308 K CA -1.451 54.801 56.287 -0.058 0.000 0.928 308 K CB 0.372 32.840 32.500 -0.053 0.000 1.013 308 K HN 0.259 nan 8.250 nan 0.000 0.473 309 P HA 0.000 nan 4.420 nan 0.000 0.216 309 P CA 0.000 63.080 63.100 -0.033 0.000 0.800 309 P CB 0.000 31.688 31.700 -0.020 0.000 0.726