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 1p3f_1_F DATA FIRST_RESID 221 DATA SEQUENCE VLRDNIQGIT KPAIRRLARR GGVKCISGLI YEETRGVLKV FLENVIRDAV DATA SEQUENCE TYTEHAKRKT VTAMDVVYAL KRQGRTLYGF GG 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 221 V HA 0.000 nan 4.120 nan 0.000 0.244 221 V C 0.000 176.097 176.094 0.005 0.000 1.182 221 V CA 0.000 62.303 62.300 0.004 0.000 1.235 221 V CB 0.000 31.825 31.823 0.004 0.000 1.184 222 L N 5.191 126.417 121.223 0.006 0.000 2.295 222 L HA 0.768 5.108 4.340 0.000 0.000 0.285 222 L C 0.097 176.971 176.870 0.006 0.000 1.035 222 L CA -0.360 54.484 54.840 0.006 0.000 0.806 222 L CB 1.639 43.702 42.059 0.007 0.000 1.214 222 L HN 0.612 nan 8.230 nan 0.000 0.426 223 R N 0.836 121.340 120.500 0.007 0.000 2.739 223 R HA 0.239 4.579 4.340 0.000 0.000 0.271 223 R C -0.478 175.827 176.300 0.008 0.000 1.010 223 R CA -0.982 55.122 56.100 0.007 0.000 0.897 223 R CB 1.315 31.618 30.300 0.006 0.000 1.236 223 R HN 0.523 nan 8.270 nan 0.000 0.466 224 D N 0.558 120.963 120.400 0.008 0.000 3.009 224 D HA -0.234 4.406 4.640 0.000 0.000 0.223 224 D C 0.419 176.725 176.300 0.010 0.000 1.192 224 D CA 1.043 55.048 54.000 0.009 0.000 0.834 224 D CB -0.436 40.369 40.800 0.007 0.000 1.088 224 D HN 0.518 nan 8.370 nan 0.000 0.403 225 N N -0.353 118.354 118.700 0.011 0.000 2.588 225 N HA -0.172 4.568 4.740 0.000 0.000 0.190 225 N C 1.755 177.274 175.510 0.015 0.000 1.094 225 N CA 0.520 53.578 53.050 0.012 0.000 0.921 225 N CB -0.036 38.459 38.487 0.013 0.000 0.959 225 N HN 0.441 nan 8.380 nan 0.000 0.448 226 I N 1.482 122.063 120.570 0.018 0.000 2.830 226 I HA -0.137 4.033 4.170 0.000 0.000 0.263 226 I C 1.587 177.717 176.117 0.021 0.000 1.230 226 I CA 1.004 62.318 61.300 0.023 0.000 1.480 226 I CB -0.070 37.946 38.000 0.025 0.000 1.095 226 I HN -0.045 nan 8.210 nan 0.000 0.455 227 Q N 0.015 119.824 119.800 0.015 0.000 2.482 227 Q HA 0.151 4.491 4.340 0.000 0.000 0.209 227 Q C 1.948 177.951 176.000 0.006 0.000 0.961 227 Q CA 0.795 56.604 55.803 0.010 0.000 0.945 227 Q CB -0.255 28.486 28.738 0.005 0.000 1.012 227 Q HN 0.587 nan 8.270 nan 0.000 0.515 228 G N 0.068 108.874 108.800 0.010 0.000 2.712 228 G HA2 -0.028 3.932 3.960 0.000 0.000 0.212 228 G HA3 -0.028 3.932 3.960 0.000 0.000 0.212 228 G C 0.648 175.555 174.900 0.011 0.000 1.142 228 G CA -0.145 44.960 45.100 0.008 0.000 0.789 228 G HN 0.154 nan 8.290 nan 0.000 0.535 229 I N 3.361 123.942 120.570 0.018 0.000 2.260 229 I HA 0.158 4.328 4.170 0.000 0.000 0.297 229 I C 1.060 177.191 176.117 0.024 0.000 1.143 229 I CA -1.041 60.274 61.300 0.025 0.000 1.271 229 I CB -0.677 37.344 38.000 0.035 0.000 1.461 229 I HN -0.012 nan 8.210 nan 0.000 0.530 230 T N 1.631 116.190 114.554 0.009 0.000 2.913 230 T HA 0.175 4.525 4.350 0.000 0.000 0.297 230 T C 1.355 176.041 174.700 -0.024 0.000 1.029 230 T CA -0.498 61.592 62.100 -0.018 0.000 1.104 230 T CB 1.579 70.431 68.868 -0.027 0.000 0.964 230 T HN 0.584 nan 8.240 nan 0.000 0.532 231 K N 2.224 122.549 120.400 -0.125 0.000 2.030 231 K HA -0.181 4.139 4.320 0.000 0.000 0.222 231 K C -0.828 175.743 176.600 -0.047 0.000 1.056 231 K CA 2.306 58.436 56.287 -0.261 0.000 0.957 231 K CB -1.311 30.884 32.500 -0.508 0.000 0.727 231 K HN 0.500 nan 8.250 nan 0.000 0.452 232 P HA -0.214 nan 4.420 nan 0.000 0.216 232 P C 0.864 178.182 177.300 0.030 0.000 1.157 232 P CA 2.221 65.320 63.100 -0.000 0.000 0.880 232 P CB -0.050 31.640 31.700 -0.017 0.000 0.791 233 A N -0.786 122.049 122.820 0.025 0.000 1.898 233 A HA -0.161 4.159 4.320 0.000 0.000 0.216 233 A C 2.146 179.764 177.584 0.056 0.000 1.181 233 A CA 1.417 53.473 52.037 0.032 0.000 0.620 233 A CB -1.585 17.430 19.000 0.024 0.000 0.819 233 A HN 0.119 nan 8.150 nan 0.000 0.442 234 I N -0.923 119.707 120.570 0.099 0.000 2.614 234 I HA -0.188 3.982 4.170 0.000 0.000 0.258 234 I C 2.611 178.805 176.117 0.129 0.000 1.189 234 I CA 1.257 62.634 61.300 0.129 0.000 1.462 234 I CB -0.338 37.822 38.000 0.265 0.000 1.092 234 I HN 0.401 nan 8.210 nan 0.000 0.442 235 R N 1.459 122.054 120.500 0.158 0.000 2.100 235 R HA -0.038 4.302 4.340 0.000 0.000 0.220 235 R C 2.365 178.701 176.300 0.060 0.000 1.091 235 R CA 0.684 56.864 56.100 0.133 0.000 0.986 235 R CB 0.035 30.428 30.300 0.155 0.000 0.888 235 R HN 0.264 nan 8.270 nan 0.000 0.444 236 R N 0.404 120.931 120.500 0.045 0.000 2.081 236 R HA -0.089 4.251 4.340 0.000 0.000 0.235 236 R C 2.398 178.705 176.300 0.012 0.000 1.131 236 R CA 1.313 57.428 56.100 0.024 0.000 0.960 236 R CB -0.392 29.919 30.300 0.019 0.000 0.856 236 R HN 0.243 nan 8.270 nan 0.000 0.436 237 L N 0.324 121.553 121.223 0.010 0.000 2.046 237 L HA -0.139 4.201 4.340 0.000 0.000 0.208 237 L C 2.699 179.559 176.870 -0.016 0.000 1.077 237 L CA 1.200 56.035 54.840 -0.008 0.000 0.747 237 L CB -0.554 41.495 42.059 -0.015 0.000 0.896 237 L HN 0.233 nan 8.230 nan 0.000 0.432 238 A N -0.338 122.475 122.820 -0.012 0.000 1.972 238 A HA -0.171 4.149 4.320 0.000 0.000 0.219 238 A C 2.363 179.938 177.584 -0.015 0.000 1.169 238 A CA 1.220 53.243 52.037 -0.024 0.000 0.635 238 A CB -0.340 18.642 19.000 -0.031 0.000 0.810 238 A HN 0.255 nan 8.150 nan 0.000 0.446 239 R N -0.629 119.869 120.500 -0.003 0.000 2.062 239 R HA -0.060 4.280 4.340 0.000 0.000 0.229 239 R C 2.301 178.597 176.300 -0.007 0.000 1.128 239 R CA 1.462 57.561 56.100 -0.002 0.000 0.960 239 R CB -0.723 29.580 30.300 0.005 0.000 0.855 239 R HN 0.642 nan 8.270 nan 0.000 0.432 240 R N 0.326 120.822 120.500 -0.007 0.000 2.091 240 R HA -0.101 4.239 4.340 0.000 0.000 0.238 240 R C 1.953 178.244 176.300 -0.016 0.000 1.136 240 R CA 1.756 57.850 56.100 -0.010 0.000 0.959 240 R CB -0.586 29.707 30.300 -0.011 0.000 0.856 240 R HN 0.314 nan 8.270 nan 0.000 0.437 241 G N -1.507 107.280 108.800 -0.021 0.000 2.882 241 G HA2 0.100 4.060 3.960 0.000 0.000 0.206 241 G HA3 0.100 4.060 3.960 0.000 0.000 0.206 241 G C 0.835 175.722 174.900 -0.022 0.000 1.155 241 G CA 0.460 45.544 45.100 -0.026 0.000 0.800 241 G HN 0.597 nan 8.290 nan 0.000 0.524 242 G N -1.420 107.370 108.800 -0.016 0.000 2.179 242 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 242 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 242 G C 0.326 175.217 174.900 -0.015 0.000 0.977 242 G CA 0.143 45.235 45.100 -0.014 0.000 0.641 242 G HN 0.727 nan 8.290 nan 0.000 0.533 243 V N 1.266 121.169 119.914 -0.018 0.000 2.470 243 V HA 0.333 4.453 4.120 0.000 0.000 0.276 243 V C 1.561 177.648 176.094 -0.013 0.000 1.040 243 V CA 1.168 63.456 62.300 -0.020 0.000 1.008 243 V CB 1.393 33.198 31.823 -0.030 0.000 0.990 243 V HN 0.479 nan 8.190 nan 0.000 0.477 244 K N 3.321 123.715 120.400 -0.010 0.000 2.128 244 K HA 0.108 4.428 4.320 0.000 0.000 0.202 244 K C 0.358 176.956 176.600 -0.002 0.000 1.050 244 K CA 0.566 56.851 56.287 -0.004 0.000 0.966 244 K CB 0.279 32.777 32.500 -0.004 0.000 0.759 244 K HN 0.665 nan 8.250 nan 0.000 0.454 245 C N 1.591 120.886 119.300 -0.008 0.000 2.369 245 C HA 0.553 5.013 4.460 0.000 0.000 0.322 245 C C -0.569 174.410 174.990 -0.018 0.000 1.258 245 C CA -1.057 57.957 59.018 -0.006 0.000 1.487 245 C CB 0.466 28.204 27.740 -0.004 0.000 2.165 245 C HN 0.325 nan 8.230 nan 0.000 0.483 246 I N 3.006 123.570 120.570 -0.010 0.000 2.389 246 I HA 0.295 4.465 4.170 0.000 0.000 0.288 246 I C 0.539 176.635 176.117 -0.035 0.000 0.999 246 I CA 0.103 61.373 61.300 -0.051 0.000 1.129 246 I CB 1.589 39.546 38.000 -0.071 0.000 1.288 246 I HN 0.665 nan 8.210 nan 0.000 0.444 247 S N 4.103 119.765 115.700 -0.063 0.000 2.568 247 S HA 0.134 4.605 4.470 0.000 0.000 0.282 247 S C 1.501 176.102 174.600 0.002 0.000 1.338 247 S CA 0.231 58.415 58.200 -0.025 0.000 1.045 247 S CB 1.326 64.505 63.200 -0.036 0.000 0.873 247 S HN 0.852 nan 8.310 nan 0.000 0.516 248 G N 3.111 111.960 108.800 0.082 0.000 2.450 248 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 248 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 248 G C 1.208 176.219 174.900 0.184 0.000 1.130 248 G CA 0.644 45.859 45.100 0.191 0.000 0.760 248 G HN 0.745 nan 8.290 nan 0.000 0.557 249 L N 0.669 121.928 121.223 0.060 0.000 2.549 249 L HA 0.054 4.394 4.340 0.000 0.000 0.229 249 L C 2.432 179.278 176.870 -0.039 0.000 1.158 249 L CA -0.070 54.788 54.840 0.031 0.000 0.842 249 L CB -0.169 41.895 42.059 0.008 0.000 0.952 249 L HN 0.197 nan 8.230 nan 0.000 0.452 250 I N -0.902 119.550 120.570 -0.196 0.000 2.394 250 I HA -0.271 3.899 4.170 0.000 0.000 0.251 250 I C 2.323 178.237 176.117 -0.338 0.000 1.136 250 I CA 1.579 62.678 61.300 -0.335 0.000 1.425 250 I CB -0.691 36.998 38.000 -0.518 0.000 1.079 250 I HN 0.262 nan 8.210 nan 0.000 0.425 251 Y N 0.820 121.116 120.300 -0.006 0.000 2.220 251 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 251 Y C 2.578 178.476 175.900 -0.004 0.000 1.129 251 Y CA 0.613 58.709 58.100 -0.006 0.000 1.161 251 Y CB -0.651 37.806 38.460 -0.005 0.000 0.997 251 Y HN 0.038 nan 8.280 nan 0.000 0.522 252 E N 0.562 120.861 120.200 0.166 0.000 2.204 252 E HA -0.194 4.156 4.350 0.000 0.000 0.194 252 E C 1.982 178.610 176.600 0.046 0.000 0.989 252 E CA 1.051 57.507 56.400 0.092 0.000 0.824 252 E CB -0.060 29.683 29.700 0.071 0.000 0.756 252 E HN 0.523 nan 8.360 nan 0.000 0.477 253 E N -0.403 119.806 120.200 0.016 0.000 2.152 253 E HA -0.066 4.285 4.350 0.000 0.000 0.192 253 E C 1.773 178.368 176.600 -0.009 0.000 0.983 253 E CA 1.400 57.797 56.400 -0.005 0.000 0.818 253 E CB -0.024 29.658 29.700 -0.031 0.000 0.758 253 E HN 0.076 nan 8.360 nan 0.000 0.467 254 T N 0.297 114.841 114.554 -0.017 0.000 2.812 254 T HA -0.049 4.301 4.350 0.000 0.000 0.264 254 T C 1.728 176.436 174.700 0.012 0.000 1.042 254 T CA 1.120 63.210 62.100 -0.017 0.000 1.140 254 T CB -0.150 68.698 68.868 -0.032 0.000 0.870 254 T HN 0.167 nan 8.240 nan 0.000 0.445 255 R N 0.724 121.246 120.500 0.037 0.000 2.096 255 R HA -0.028 4.312 4.340 0.000 0.000 0.235 255 R C 2.881 179.203 176.300 0.035 0.000 1.127 255 R CA 1.288 57.413 56.100 0.041 0.000 0.968 255 R CB -0.806 29.524 30.300 0.050 0.000 0.861 255 R HN 0.432 nan 8.270 nan 0.000 0.440 256 G N 0.715 109.533 108.800 0.030 0.000 2.446 256 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 256 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 256 G C 1.464 176.385 174.900 0.035 0.000 1.168 256 G CA 0.737 45.854 45.100 0.029 0.000 0.771 256 G HN 0.161 nan 8.290 nan 0.000 0.551 257 V N 0.356 120.286 119.914 0.027 0.000 2.515 257 V HA -0.062 4.058 4.120 0.000 0.000 0.250 257 V C 2.649 178.779 176.094 0.060 0.000 1.058 257 V CA 1.556 63.877 62.300 0.034 0.000 1.064 257 V CB -0.013 31.813 31.823 0.004 0.000 0.675 257 V HN 0.363 nan 8.190 nan 0.000 0.461 258 L N 0.187 121.437 121.223 0.046 0.000 2.156 258 L HA -0.068 4.272 4.340 0.000 0.000 0.208 258 L C 2.321 179.269 176.870 0.130 0.000 1.095 258 L CA 2.003 56.887 54.840 0.073 0.000 0.770 258 L CB -0.624 41.456 42.059 0.035 0.000 0.914 258 L HN 0.210 nan 8.230 nan 0.000 0.439 259 K N -1.238 119.214 120.400 0.087 0.000 2.147 259 K HA -0.105 4.215 4.320 0.000 0.000 0.205 259 K C 1.770 178.417 176.600 0.078 0.000 1.049 259 K CA 1.517 57.848 56.287 0.073 0.000 0.936 259 K CB 0.016 32.545 32.500 0.048 0.000 0.722 259 K HN 0.285 nan 8.250 nan 0.000 0.446 260 V N 0.585 120.553 119.914 0.090 0.000 2.488 260 V HA -0.142 3.978 4.120 0.000 0.000 0.246 260 V C 1.817 177.974 176.094 0.105 0.000 1.046 260 V CA 1.378 63.724 62.300 0.077 0.000 1.053 260 V CB -0.462 31.404 31.823 0.071 0.000 0.679 260 V HN 0.330 nan 8.190 nan 0.000 0.458 261 F N 0.164 120.112 119.950 -0.002 0.000 2.186 261 F HA -0.104 4.423 4.527 0.000 0.000 0.299 261 F C 1.995 177.793 175.800 -0.004 0.000 1.090 261 F CA 1.549 59.547 58.000 -0.004 0.000 1.307 261 F CB -0.050 38.947 39.000 -0.007 0.000 1.019 261 F HN 0.009 nan 8.300 nan 0.000 0.489 262 L N 0.139 121.456 121.223 0.155 0.000 2.005 262 L HA -0.199 4.141 4.340 0.000 0.000 0.207 262 L C 2.387 179.222 176.870 -0.058 0.000 1.072 262 L CA 1.801 56.662 54.840 0.036 0.000 0.744 262 L CB -0.850 41.265 42.059 0.093 0.000 0.895 262 L HN 0.157 nan 8.230 nan 0.000 0.433 263 E N 0.127 120.313 120.200 -0.022 0.000 2.097 263 E HA -0.246 4.104 4.350 0.000 0.000 0.196 263 E C 1.883 178.438 176.600 -0.076 0.000 1.000 263 E CA 1.464 57.843 56.400 -0.035 0.000 0.804 263 E CB -0.220 29.472 29.700 -0.014 0.000 0.740 263 E HN 0.480 nan 8.360 nan 0.000 0.454 264 N N 0.337 118.967 118.700 -0.117 0.000 2.188 264 N HA -0.111 4.629 4.740 0.000 0.000 0.184 264 N C 1.916 177.315 175.510 -0.185 0.000 1.018 264 N CA 0.978 53.942 53.050 -0.143 0.000 0.858 264 N CB -0.237 38.160 38.487 -0.149 0.000 0.989 264 N HN 0.048 nan 8.380 nan 0.000 0.426 265 V N 1.166 120.905 119.914 -0.292 0.000 2.488 265 V HA -0.038 4.082 4.120 0.000 0.000 0.246 265 V C 2.171 178.193 176.094 -0.119 0.000 1.046 265 V CA 0.931 63.078 62.300 -0.255 0.000 1.053 265 V CB -0.300 31.302 31.823 -0.367 0.000 0.679 265 V HN 0.189 nan 8.190 nan 0.000 0.458 266 I N -0.091 120.421 120.570 -0.096 0.000 2.439 266 I HA -0.153 4.017 4.170 0.000 0.000 0.251 266 I C 2.723 178.828 176.117 -0.021 0.000 1.139 266 I CA 1.178 62.453 61.300 -0.042 0.000 1.438 266 I CB -0.368 37.613 38.000 -0.031 0.000 1.085 266 I HN 0.212 nan 8.210 nan 0.000 0.427 267 R N 1.228 121.708 120.500 -0.033 0.000 2.083 267 R HA -0.218 4.122 4.340 0.000 0.000 0.237 267 R C 1.768 178.056 176.300 -0.021 0.000 1.137 267 R CA 2.212 58.295 56.100 -0.027 0.000 0.951 267 R CB -0.151 30.128 30.300 -0.036 0.000 0.851 267 R HN 0.282 nan 8.270 nan 0.000 0.434 268 D N 0.283 120.676 120.400 -0.011 0.000 2.084 268 D HA -0.105 4.535 4.640 0.000 0.000 0.196 268 D C 1.845 178.218 176.300 0.122 0.000 0.985 268 D CA 1.556 55.569 54.000 0.022 0.000 0.826 268 D CB -0.569 40.280 40.800 0.081 0.000 0.978 268 D HN 0.370 nan 8.370 nan 0.000 0.456 269 A N 0.831 123.736 122.820 0.142 0.000 1.869 269 A HA -0.229 4.091 4.320 0.000 0.000 0.218 269 A C 2.528 180.203 177.584 0.152 0.000 1.203 269 A CA 2.104 54.249 52.037 0.179 0.000 0.638 269 A CB -1.053 17.984 19.000 0.062 0.000 0.831 269 A HN 0.172 nan 8.150 nan 0.000 0.450 270 V N -0.334 119.621 119.914 0.070 0.000 2.626 270 V HA -0.194 3.926 4.120 0.000 0.000 0.252 270 V C 2.631 178.749 176.094 0.040 0.000 1.067 270 V CA 2.277 64.609 62.300 0.053 0.000 1.081 270 V CB -1.156 30.682 31.823 0.025 0.000 0.686 270 V HN 0.647 nan 8.190 nan 0.000 0.468 271 T N -0.984 113.565 114.554 -0.008 0.000 2.833 271 T HA -0.188 4.162 4.350 0.000 0.000 0.269 271 T C 1.697 176.337 174.700 -0.099 0.000 1.054 271 T CA 1.594 63.643 62.100 -0.085 0.000 1.135 271 T CB -0.322 68.434 68.868 -0.186 0.000 0.869 271 T HN 0.519 nan 8.240 nan 0.000 0.466 272 Y N 1.686 122.019 120.300 0.055 0.000 2.200 272 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 272 Y C 2.954 178.926 175.900 0.121 0.000 1.137 272 Y CA 1.226 59.380 58.100 0.090 0.000 1.163 272 Y CB -0.756 37.777 38.460 0.121 0.000 0.988 272 Y HN 0.189 nan 8.280 nan 0.000 0.518 273 T N -0.132 114.553 114.554 0.218 0.000 2.622 273 T HA -0.232 4.118 4.350 0.000 0.000 0.266 273 T C 1.612 176.381 174.700 0.115 0.000 1.047 273 T CA 1.814 64.002 62.100 0.147 0.000 1.159 273 T CB -0.441 68.485 68.868 0.097 0.000 0.863 273 T HN 0.401 nan 8.240 nan 0.000 0.422 274 E N 0.243 120.494 120.200 0.084 0.000 2.070 274 E HA -0.269 4.081 4.350 0.000 0.000 0.197 274 E C 2.179 178.824 176.600 0.075 0.000 1.004 274 E CA 1.598 58.032 56.400 0.057 0.000 0.805 274 E CB -0.373 29.350 29.700 0.039 0.000 0.744 274 E HN 0.558 nan 8.360 nan 0.000 0.451 275 H N 0.671 119.742 119.070 0.002 0.000 2.321 275 H HA -0.123 4.433 4.556 -0.000 0.000 0.295 275 H C 1.662 177.006 175.328 0.025 0.000 1.102 275 H CA 1.991 58.039 56.048 0.001 0.000 1.266 275 H CB -0.195 29.565 29.762 -0.004 0.000 1.363 275 H HN 0.165 nan 8.280 nan 0.000 0.492 276 A N -0.036 122.850 122.820 0.110 0.000 2.252 276 A HA 0.047 4.367 4.320 0.000 0.000 0.207 276 A C 0.950 178.531 177.584 -0.005 0.000 1.194 276 A CA 0.687 52.753 52.037 0.048 0.000 0.809 276 A CB -0.438 18.641 19.000 0.132 0.000 0.814 276 A HN 0.602 nan 8.150 nan 0.000 0.482 277 K N -1.191 119.193 120.400 -0.028 0.000 3.020 277 K HA -0.202 4.118 4.320 0.000 0.000 0.266 277 K C -0.056 176.545 176.600 0.003 0.000 1.067 277 K CA 1.094 57.367 56.287 -0.023 0.000 0.780 277 K CB -1.074 31.398 32.500 -0.047 0.000 1.220 277 K HN 0.684 nan 8.250 nan 0.000 0.483 278 R N 0.148 120.662 120.500 0.023 0.000 2.596 278 R HA 0.304 4.644 4.340 0.000 0.000 0.267 278 R C 0.928 177.244 176.300 0.027 0.000 1.026 278 R CA -0.712 55.404 56.100 0.028 0.000 1.087 278 R CB 0.669 30.994 30.300 0.041 0.000 1.132 278 R HN 0.005 nan 8.270 nan 0.000 0.531 279 K N 0.083 120.496 120.400 0.022 0.000 2.354 279 K HA 0.105 4.425 4.320 0.000 0.000 0.194 279 K C -0.173 176.440 176.600 0.023 0.000 1.045 279 K CA 0.519 56.818 56.287 0.020 0.000 1.026 279 K CB 0.920 33.429 32.500 0.014 0.000 0.866 279 K HN 0.465 nan 8.250 nan 0.000 0.530 280 T N 2.104 116.674 114.554 0.026 0.000 2.743 280 T HA 0.210 4.560 4.350 0.000 0.000 0.292 280 T C -0.091 174.629 174.700 0.032 0.000 0.972 280 T CA -0.505 61.610 62.100 0.026 0.000 0.967 280 T CB 1.769 70.651 68.868 0.024 0.000 0.926 280 T HN -0.232 nan 8.240 nan 0.000 0.459 281 V N 5.284 125.216 119.914 0.029 0.000 2.485 281 V HA 0.192 4.312 4.120 0.000 0.000 0.287 281 V C 1.331 177.436 176.094 0.019 0.000 1.022 281 V CA -0.405 61.913 62.300 0.030 0.000 1.067 281 V CB -0.242 31.592 31.823 0.019 0.000 0.967 281 V HN 1.064 nan 8.190 nan 0.000 0.479 282 T N 2.442 117.008 114.554 0.019 0.000 2.881 282 T HA 0.585 4.935 4.350 0.000 0.000 0.278 282 T C 1.185 175.869 174.700 -0.027 0.000 0.982 282 T CA -0.118 61.985 62.100 0.006 0.000 0.989 282 T CB 1.775 70.651 68.868 0.012 0.000 1.058 282 T HN 0.689 nan 8.240 nan 0.000 0.529 283 A N 1.030 123.834 122.820 -0.027 0.000 2.066 283 A HA 0.094 4.414 4.320 0.000 0.000 0.218 283 A C 2.266 179.764 177.584 -0.144 0.000 1.157 283 A CA 0.611 52.612 52.037 -0.060 0.000 0.670 283 A CB -0.763 18.252 19.000 0.024 0.000 0.804 283 A HN 0.772 nan 8.150 nan 0.000 0.453 284 M N 0.140 119.636 119.600 -0.174 0.000 2.319 284 M HA -0.080 4.400 4.480 0.000 0.000 0.265 284 M C 1.064 177.063 176.300 -0.500 0.000 1.068 284 M CA 0.961 56.010 55.300 -0.419 0.000 1.118 284 M CB -1.230 31.159 32.600 -0.352 0.000 1.395 284 M HN 0.341 nan 8.290 nan 0.000 0.435 285 D N 0.269 120.557 120.400 -0.186 0.000 2.097 285 D HA -0.112 4.529 4.640 0.000 0.000 0.195 285 D C 2.222 178.454 176.300 -0.113 0.000 0.989 285 D CA 1.176 55.142 54.000 -0.057 0.000 0.827 285 D CB -0.131 40.708 40.800 0.065 0.000 0.966 285 D HN 0.168 nan 8.370 nan 0.000 0.456 286 V N 0.708 120.540 119.914 -0.136 0.000 2.427 286 V HA -0.156 3.964 4.120 0.000 0.000 0.248 286 V C 2.600 178.590 176.094 -0.173 0.000 1.051 286 V CA 0.798 63.019 62.300 -0.132 0.000 1.048 286 V CB -0.157 31.575 31.823 -0.152 0.000 0.666 286 V HN 0.042 nan 8.190 nan 0.000 0.456 287 V N -1.042 118.710 119.914 -0.271 0.000 2.427 287 V HA -0.251 3.869 4.120 0.000 0.000 0.248 287 V C 2.083 178.032 176.094 -0.242 0.000 1.051 287 V CA 1.938 64.082 62.300 -0.259 0.000 1.048 287 V CB -0.688 30.962 31.823 -0.288 0.000 0.666 287 V HN 0.577 nan 8.190 nan 0.000 0.456 288 Y N 0.014 120.182 120.300 -0.220 0.000 2.242 288 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 288 Y C 2.541 178.303 175.900 -0.229 0.000 1.137 288 Y CA 0.724 58.604 58.100 -0.367 0.000 1.181 288 Y CB -0.328 37.571 38.460 -0.936 0.000 0.989 288 Y HN 0.248 nan 8.280 nan 0.000 0.527 289 A N 0.354 123.170 122.820 -0.008 0.000 1.873 289 A HA -0.150 4.170 4.320 0.000 0.000 0.215 289 A C 2.147 179.748 177.584 0.027 0.000 1.186 289 A CA 1.313 53.410 52.037 0.100 0.000 0.616 289 A CB -1.002 18.044 19.000 0.077 0.000 0.823 289 A HN 0.459 nan 8.150 nan 0.000 0.442 290 L N -0.747 120.463 121.223 -0.022 0.000 2.083 290 L HA -0.172 4.168 4.340 0.000 0.000 0.209 290 L C 2.659 179.541 176.870 0.020 0.000 1.083 290 L CA 1.709 56.537 54.840 -0.020 0.000 0.752 290 L CB -0.347 41.699 42.059 -0.021 0.000 0.899 290 L HN 0.409 nan 8.230 nan 0.000 0.433 291 K N 0.134 120.559 120.400 0.042 0.000 2.097 291 K HA -0.142 4.178 4.320 0.000 0.000 0.205 291 K C 2.279 178.917 176.600 0.063 0.000 1.050 291 K CA 0.958 57.283 56.287 0.064 0.000 0.938 291 K CB 0.091 32.648 32.500 0.095 0.000 0.718 291 K HN 0.231 nan 8.250 nan 0.000 0.442 292 R N 0.473 121.021 120.500 0.080 0.000 2.083 292 R HA -0.138 4.202 4.340 0.000 0.000 0.237 292 R C 2.037 178.363 176.300 0.043 0.000 1.137 292 R CA 1.496 57.644 56.100 0.080 0.000 0.951 292 R CB -0.184 30.191 30.300 0.126 0.000 0.851 292 R HN 0.359 nan 8.270 nan 0.000 0.434 293 Q N -0.245 119.569 119.800 0.023 0.000 2.515 293 Q HA 0.011 4.351 4.340 0.000 0.000 0.212 293 Q C 0.803 176.817 176.000 0.023 0.000 0.970 293 Q CA 0.782 56.588 55.803 0.005 0.000 0.941 293 Q CB 0.429 29.143 28.738 -0.040 0.000 0.998 293 Q HN 0.611 nan 8.270 nan 0.000 0.518 294 G N 2.091 110.910 108.800 0.031 0.000 2.160 294 G HA2 -0.265 3.695 3.960 0.000 0.000 0.251 294 G HA3 -0.265 3.695 3.960 0.000 0.000 0.251 294 G C 0.279 175.202 174.900 0.038 0.000 1.008 294 G CA 0.036 45.156 45.100 0.033 0.000 0.724 294 G HN 0.225 nan 8.290 nan 0.000 0.514 295 R N 0.642 121.169 120.500 0.045 0.000 2.903 295 R HA 0.201 4.541 4.340 0.000 0.000 0.363 295 R C 0.389 176.712 176.300 0.040 0.000 1.161 295 R CA -0.077 56.059 56.100 0.060 0.000 1.109 295 R CB -0.210 30.166 30.300 0.126 0.000 1.399 295 R HN 0.283 nan 8.270 nan 0.000 0.587 296 T N 2.131 116.699 114.554 0.024 0.000 2.718 296 T HA -0.097 4.253 4.350 0.000 0.000 0.265 296 T C 0.289 174.993 174.700 0.006 0.000 1.014 296 T CA 0.626 62.744 62.100 0.031 0.000 1.172 296 T CB 0.176 69.060 68.868 0.026 0.000 1.007 296 T HN 0.096 nan 8.240 nan 0.000 0.500 297 L N 4.451 125.721 121.223 0.079 0.000 2.331 297 L HA 0.640 4.980 4.340 0.000 0.000 0.275 297 L C -1.227 175.827 176.870 0.306 0.000 1.022 297 L CA -0.804 54.107 54.840 0.118 0.000 0.812 297 L CB 1.043 43.158 42.059 0.094 0.000 1.257 297 L HN 0.489 nan 8.230 nan 0.000 0.435 298 Y N 2.290 122.665 120.300 0.124 0.000 2.485 298 Y HA 0.640 5.190 4.550 0.001 0.000 0.345 298 Y C 0.962 176.944 175.900 0.137 0.000 0.998 298 Y CA -0.927 57.233 58.100 0.101 0.000 1.059 298 Y CB 2.249 40.743 38.460 0.057 0.000 1.234 298 Y HN 0.692 nan 8.280 nan 0.000 0.461 299 G N 1.183 110.112 108.800 0.216 0.000 2.211 299 G HA2 -0.243 3.717 3.960 0.000 0.000 0.201 299 G HA3 -0.243 3.717 3.960 0.000 0.000 0.201 299 G C -0.106 174.608 174.900 -0.310 0.000 0.997 299 G CA -0.277 44.801 45.100 -0.037 0.000 0.652 299 G HN 0.404 nan 8.290 nan 0.000 0.500 300 F N 1.312 121.270 119.950 0.012 0.000 2.879 300 F HA 0.535 5.062 4.527 0.000 0.000 0.354 300 F C 1.443 177.217 175.800 -0.044 0.000 1.291 300 F CA 0.006 57.996 58.000 -0.017 0.000 1.238 300 F CB 1.146 40.133 39.000 -0.022 0.000 1.005 300 F HN 0.823 nan 8.300 nan 0.000 0.508 301 G N 0.091 108.916 108.800 0.042 0.000 2.142 301 G HA2 0.227 4.187 3.960 0.000 0.000 0.225 301 G HA3 0.227 4.187 3.960 0.000 0.000 0.225 301 G C 0.374 175.274 174.900 -0.001 0.000 1.015 301 G CA -0.009 45.095 45.100 0.007 0.000 0.716 301 G HN 1.235 nan 8.290 nan 0.000 0.508 302 G N 0.000 108.810 108.800 0.017 0.000 5.446 302 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 302 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 302 G CA 0.000 45.109 45.100 0.015 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925