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 1m19_1_F DATA FIRST_RESID 217 DATA SEQUENCE RHRKVLRDNI QGITKPAIRR LARRGGVKRI SGLIYEETRG VLKVFLENVI DATA SEQUENCE RDAVTYTEHA KRKTVTAMDV VYALKRQGRT LYGFGG 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 217 R HA 0.000 nan 4.340 nan 0.000 0.208 217 R C 0.000 176.371 176.300 0.119 0.000 0.893 217 R CA 0.000 56.140 56.100 0.067 0.000 0.921 217 R CB 0.000 30.339 30.300 0.065 0.000 0.687 218 H N 1.152 120.224 119.070 0.003 0.000 2.727 218 H HA -0.192 4.364 4.556 -0.000 0.000 0.312 218 H C -0.669 174.661 175.328 0.003 0.000 0.958 218 H CA 0.656 56.705 56.048 0.003 0.000 1.016 218 H CB 0.325 30.089 29.762 0.002 0.000 1.616 218 H HN 0.624 nan 8.280 nan 0.000 0.345 219 R N 4.582 125.077 120.500 -0.007 0.000 2.390 219 R HA 0.253 4.593 4.340 -0.000 0.000 0.291 219 R C -0.145 176.060 176.300 -0.158 0.000 1.070 219 R CA -0.537 55.508 56.100 -0.092 0.000 1.014 219 R CB 0.960 31.246 30.300 -0.023 0.000 1.007 219 R HN 0.466 nan 8.270 nan 0.000 0.466 220 K N 2.401 122.673 120.400 -0.212 0.000 2.286 220 K HA 0.034 4.354 4.320 -0.000 0.000 0.256 220 K C -0.677 175.898 176.600 -0.043 0.000 0.999 220 K CA -0.399 55.789 56.287 -0.166 0.000 0.908 220 K CB 0.741 33.162 32.500 -0.132 0.000 0.981 220 K HN 0.444 nan 8.250 nan 0.000 0.500 221 V N 4.509 124.424 119.914 0.001 0.000 2.530 221 V HA 0.120 4.240 4.120 -0.000 0.000 0.282 221 V C 0.151 176.249 176.094 0.008 0.000 1.048 221 V CA -0.326 61.986 62.300 0.020 0.000 0.997 221 V CB 0.749 32.595 31.823 0.039 0.000 0.987 221 V HN 0.539 nan 8.190 nan 0.000 0.477 222 L N 7.723 128.951 121.223 0.008 0.000 2.264 222 L HA 0.702 5.042 4.340 -0.000 0.000 0.289 222 L C 0.228 177.103 176.870 0.009 0.000 1.044 222 L CA -0.317 54.526 54.840 0.006 0.000 0.807 222 L CB 0.648 42.710 42.059 0.005 0.000 1.192 222 L HN 0.755 nan 8.230 nan 0.000 0.425 223 R N 1.130 121.635 120.500 0.009 0.000 2.629 223 R HA 0.330 4.670 4.340 -0.000 0.000 0.266 223 R C -0.842 175.464 176.300 0.009 0.000 1.051 223 R CA -0.935 55.170 56.100 0.010 0.000 0.895 223 R CB 1.156 31.462 30.300 0.011 0.000 1.246 223 R HN 0.437 nan 8.270 nan 0.000 0.459 224 D N 0.217 120.623 120.400 0.011 0.000 2.983 224 D HA -0.162 4.477 4.640 -0.000 0.000 0.225 224 D C 0.101 176.407 176.300 0.011 0.000 1.174 224 D CA 1.278 55.284 54.000 0.011 0.000 0.831 224 D CB -0.555 40.251 40.800 0.009 0.000 1.104 224 D HN 0.703 nan 8.370 nan 0.000 0.421 225 N N -0.172 118.535 118.700 0.011 0.000 2.453 225 N HA -0.122 4.618 4.740 -0.000 0.000 0.183 225 N C 1.875 177.394 175.510 0.015 0.000 1.041 225 N CA 0.684 53.740 53.050 0.011 0.000 0.900 225 N CB -0.029 38.464 38.487 0.010 0.000 0.961 225 N HN 0.458 nan 8.380 nan 0.000 0.443 226 I N 1.763 122.344 120.570 0.018 0.000 2.567 226 I HA -0.191 3.979 4.170 -0.000 0.000 0.257 226 I C 1.729 177.859 176.117 0.022 0.000 1.184 226 I CA 1.203 62.517 61.300 0.023 0.000 1.451 226 I CB -0.041 37.975 38.000 0.027 0.000 1.089 226 I HN 0.000 nan 8.210 nan 0.000 0.441 227 Q N -0.062 119.748 119.800 0.016 0.000 2.451 227 Q HA 0.126 4.466 4.340 -0.000 0.000 0.206 227 Q C 2.061 178.065 176.000 0.007 0.000 0.947 227 Q CA 0.886 56.696 55.803 0.013 0.000 0.937 227 Q CB -0.331 28.413 28.738 0.009 0.000 1.025 227 Q HN 0.611 nan 8.270 nan 0.000 0.511 228 G N 0.591 109.396 108.800 0.008 0.000 2.598 228 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 228 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 228 G C 0.731 175.635 174.900 0.007 0.000 1.131 228 G CA -0.040 45.063 45.100 0.005 0.000 0.785 228 G HN 0.157 nan 8.290 nan 0.000 0.539 229 I N 3.277 123.855 120.570 0.014 0.000 2.256 229 I HA 0.155 4.325 4.170 -0.000 0.000 0.294 229 I C 1.069 177.196 176.117 0.017 0.000 1.127 229 I CA -0.751 60.561 61.300 0.019 0.000 1.247 229 I CB -0.690 37.328 38.000 0.030 0.000 1.460 229 I HN -0.016 nan 8.210 nan 0.000 0.511 230 T N 1.790 116.344 114.554 0.001 0.000 2.813 230 T HA 0.127 4.477 4.350 -0.000 0.000 0.297 230 T C 1.266 175.942 174.700 -0.041 0.000 1.036 230 T CA -0.456 61.628 62.100 -0.027 0.000 1.044 230 T CB 1.681 70.526 68.868 -0.038 0.000 0.993 230 T HN 0.644 nan 8.240 nan 0.000 0.535 231 K N 1.055 121.365 120.400 -0.149 0.000 2.057 231 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 231 K C -0.891 175.608 176.600 -0.170 0.000 1.049 231 K CA 1.189 57.265 56.287 -0.352 0.000 0.931 231 K CB -1.185 30.897 32.500 -0.697 0.000 0.714 231 K HN 0.437 nan 8.250 nan 0.000 0.440 232 P HA -0.086 nan 4.420 nan 0.000 0.216 232 P C 0.930 178.230 177.300 -0.000 0.000 1.153 232 P CA 1.768 64.840 63.100 -0.046 0.000 0.848 232 P CB -0.028 31.645 31.700 -0.045 0.000 0.787 233 A N -0.695 122.126 122.820 0.002 0.000 1.933 233 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 233 A C 2.153 179.763 177.584 0.044 0.000 1.175 233 A CA 1.407 53.455 52.037 0.018 0.000 0.628 233 A CB -1.622 17.387 19.000 0.013 0.000 0.814 233 A HN 0.122 nan 8.150 nan 0.000 0.444 234 I N -0.495 120.126 120.570 0.084 0.000 2.353 234 I HA -0.231 3.938 4.170 -0.000 0.000 0.248 234 I C 2.593 178.795 176.117 0.142 0.000 1.119 234 I CA 0.904 62.284 61.300 0.134 0.000 1.417 234 I CB -0.305 37.848 38.000 0.255 0.000 1.078 234 I HN 0.298 nan 8.210 nan 0.000 0.421 235 R N 1.020 121.621 120.500 0.170 0.000 2.081 235 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 235 R C 2.315 178.653 176.300 0.063 0.000 1.131 235 R CA 1.065 57.246 56.100 0.135 0.000 0.960 235 R CB -0.726 29.644 30.300 0.117 0.000 0.856 235 R HN 0.402 nan 8.270 nan 0.000 0.436 236 R N 0.970 121.497 120.500 0.044 0.000 2.094 236 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 236 R C 2.549 178.859 176.300 0.016 0.000 1.137 236 R CA 1.481 57.596 56.100 0.024 0.000 0.943 236 R CB -0.633 29.677 30.300 0.016 0.000 0.850 236 R HN 0.171 nan 8.270 nan 0.000 0.433 237 L N 0.122 121.354 121.223 0.015 0.000 2.079 237 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 237 L C 2.680 179.547 176.870 -0.005 0.000 1.081 237 L CA 1.337 56.176 54.840 -0.001 0.000 0.752 237 L CB -0.529 41.525 42.059 -0.009 0.000 0.896 237 L HN 0.283 nan 8.230 nan 0.000 0.433 238 A N -0.472 122.350 122.820 0.005 0.000 1.930 238 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 238 A C 2.333 179.915 177.584 -0.003 0.000 1.175 238 A CA 1.044 53.077 52.037 -0.005 0.000 0.627 238 A CB -0.288 18.710 19.000 -0.004 0.000 0.815 238 A HN 0.218 nan 8.150 nan 0.000 0.443 239 R N -0.272 120.232 120.500 0.007 0.000 2.073 239 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 239 R C 2.209 178.508 176.300 -0.001 0.000 1.134 239 R CA 1.676 57.779 56.100 0.005 0.000 0.952 239 R CB -0.946 29.360 30.300 0.009 0.000 0.850 239 R HN 0.678 nan 8.270 nan 0.000 0.433 240 R N 0.313 120.812 120.500 -0.002 0.000 2.152 240 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 240 R C 1.685 177.979 176.300 -0.011 0.000 1.117 240 R CA 1.552 57.649 56.100 -0.006 0.000 0.981 240 R CB -0.392 29.904 30.300 -0.007 0.000 0.870 240 R HN 0.307 nan 8.270 nan 0.000 0.451 241 G N -1.338 107.454 108.800 -0.014 0.000 3.088 241 G HA2 0.180 4.140 3.960 -0.000 0.000 0.212 241 G HA3 0.180 4.140 3.960 -0.000 0.000 0.212 241 G C 0.735 175.626 174.900 -0.016 0.000 1.173 241 G CA 0.238 45.327 45.100 -0.019 0.000 0.779 241 G HN 0.513 nan 8.290 nan 0.000 0.540 242 G N -1.073 107.720 108.800 -0.011 0.000 2.143 242 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.249 242 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.249 242 G C 0.214 175.108 174.900 -0.009 0.000 0.981 242 G CA 0.137 45.232 45.100 -0.009 0.000 0.665 242 G HN 0.663 nan 8.290 nan 0.000 0.528 243 V N 0.840 120.748 119.914 -0.010 0.000 2.498 243 V HA 0.397 4.517 4.120 -0.000 0.000 0.279 243 V C 1.481 177.572 176.094 -0.004 0.000 1.048 243 V CA 0.719 63.012 62.300 -0.011 0.000 0.967 243 V CB 1.644 33.457 31.823 -0.018 0.000 0.988 243 V HN 0.356 nan 8.190 nan 0.000 0.473 244 K N 3.722 124.119 120.400 -0.004 0.000 2.276 244 K HA 0.218 4.538 4.320 -0.000 0.000 0.198 244 K C 0.721 177.323 176.600 0.004 0.000 1.052 244 K CA 0.290 56.577 56.287 0.001 0.000 0.984 244 K CB 0.421 32.921 32.500 -0.001 0.000 0.836 244 K HN 0.444 nan 8.250 nan 0.000 0.490 245 R N 0.901 121.400 120.500 -0.001 0.000 2.628 245 R HA 0.441 4.781 4.340 -0.000 0.000 0.288 245 R C -1.292 175.001 176.300 -0.011 0.000 0.980 245 R CA -0.566 55.535 56.100 0.002 0.000 0.891 245 R CB 1.634 31.933 30.300 -0.001 0.000 1.188 245 R HN 0.069 nan 8.270 nan 0.000 0.450 246 I N 1.840 122.407 120.570 -0.005 0.000 2.447 246 I HA 0.159 4.329 4.170 -0.000 0.000 0.287 246 I C 0.562 176.647 176.117 -0.053 0.000 1.023 246 I CA -0.666 60.603 61.300 -0.051 0.000 1.083 246 I CB 2.156 40.130 38.000 -0.043 0.000 1.245 246 I HN 0.546 nan 8.210 nan 0.000 0.434 247 S N 3.869 119.513 115.700 -0.093 0.000 2.576 247 S HA 0.221 4.691 4.470 -0.000 0.000 0.276 247 S C 1.410 175.958 174.600 -0.085 0.000 1.339 247 S CA 0.059 58.222 58.200 -0.062 0.000 1.039 247 S CB 1.554 64.721 63.200 -0.055 0.000 0.902 247 S HN 0.863 nan 8.310 nan 0.000 0.516 248 G N 1.989 110.805 108.800 0.026 0.000 2.485 248 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.221 248 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.221 248 G C 1.099 176.046 174.900 0.078 0.000 1.115 248 G CA 0.800 45.977 45.100 0.129 0.000 0.751 248 G HN 0.741 nan 8.290 nan 0.000 0.567 249 L N 0.573 121.786 121.223 -0.016 0.000 2.554 249 L HA 0.137 4.477 4.340 -0.000 0.000 0.226 249 L C 2.324 179.127 176.870 -0.113 0.000 1.137 249 L CA -0.390 54.434 54.840 -0.026 0.000 0.863 249 L CB -0.082 41.965 42.059 -0.020 0.000 0.985 249 L HN 0.092 nan 8.230 nan 0.000 0.451 250 I N -0.584 119.814 120.570 -0.286 0.000 2.286 250 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 250 I C 2.423 178.323 176.117 -0.361 0.000 1.115 250 I CA 1.738 62.817 61.300 -0.369 0.000 1.392 250 I CB -0.867 36.821 38.000 -0.519 0.000 1.065 250 I HN 0.234 nan 8.210 nan 0.000 0.418 251 Y N 1.188 121.485 120.300 -0.004 0.000 2.128 251 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 251 Y C 2.630 178.529 175.900 -0.002 0.000 1.154 251 Y CA 1.097 59.194 58.100 -0.004 0.000 1.149 251 Y CB -0.824 37.634 38.460 -0.003 0.000 0.976 251 Y HN 0.146 nan 8.280 nan 0.000 0.505 252 E N 0.160 120.426 120.200 0.110 0.000 2.150 252 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 252 E C 2.120 178.736 176.600 0.027 0.000 0.985 252 E CA 1.062 57.502 56.400 0.067 0.000 0.814 252 E CB -0.139 29.594 29.700 0.055 0.000 0.752 252 E HN 0.510 nan 8.360 nan 0.000 0.466 253 E N 0.207 120.404 120.200 -0.005 0.000 2.077 253 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 253 E C 1.904 178.496 176.600 -0.013 0.000 0.989 253 E CA 1.774 58.164 56.400 -0.017 0.000 0.800 253 E CB -0.162 29.512 29.700 -0.043 0.000 0.746 253 E HN 0.076 nan 8.360 nan 0.000 0.452 254 T N 0.108 114.649 114.554 -0.022 0.000 2.746 254 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 254 T C 1.860 176.568 174.700 0.013 0.000 1.039 254 T CA 1.322 63.414 62.100 -0.013 0.000 1.142 254 T CB -0.236 68.621 68.868 -0.018 0.000 0.866 254 T HN 0.142 nan 8.240 nan 0.000 0.444 255 R N 0.271 120.791 120.500 0.034 0.000 2.091 255 R HA -0.080 4.259 4.340 -0.000 0.000 0.238 255 R C 2.791 179.113 176.300 0.036 0.000 1.136 255 R CA 1.436 57.560 56.100 0.041 0.000 0.959 255 R CB -0.612 29.718 30.300 0.051 0.000 0.856 255 R HN 0.464 nan 8.270 nan 0.000 0.437 256 G N -0.540 108.278 108.800 0.030 0.000 2.421 256 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 256 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 256 G C 1.352 176.275 174.900 0.038 0.000 1.143 256 G CA 0.393 45.512 45.100 0.030 0.000 0.784 256 G HN 0.154 nan 8.290 nan 0.000 0.541 257 V N 0.511 120.445 119.914 0.033 0.000 2.453 257 V HA -0.048 4.071 4.120 -0.000 0.000 0.247 257 V C 2.596 178.737 176.094 0.078 0.000 1.048 257 V CA 1.364 63.690 62.300 0.045 0.000 1.049 257 V CB -0.090 31.741 31.823 0.014 0.000 0.672 257 V HN 0.362 nan 8.190 nan 0.000 0.457 258 L N 0.754 122.011 121.223 0.056 0.000 2.056 258 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 258 L C 2.401 179.354 176.870 0.139 0.000 1.078 258 L CA 2.290 57.182 54.840 0.086 0.000 0.749 258 L CB -0.834 41.249 42.059 0.041 0.000 0.901 258 L HN 0.290 nan 8.230 nan 0.000 0.433 259 K N -0.984 119.469 120.400 0.090 0.000 2.032 259 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 259 K C 1.892 178.540 176.600 0.081 0.000 1.048 259 K CA 1.957 58.290 56.287 0.076 0.000 0.927 259 K CB -0.209 32.320 32.500 0.049 0.000 0.712 259 K HN 0.280 nan 8.250 nan 0.000 0.441 260 V N 1.095 121.060 119.914 0.084 0.000 2.343 260 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 260 V C 2.067 178.216 176.094 0.091 0.000 1.051 260 V CA 2.009 64.351 62.300 0.071 0.000 1.036 260 V CB -0.592 31.271 31.823 0.066 0.000 0.654 260 V HN 0.373 nan 8.190 nan 0.000 0.451 261 F N 0.104 120.054 119.950 -0.000 0.000 2.102 261 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 261 F C 2.083 177.882 175.800 -0.001 0.000 1.105 261 F CA 1.731 59.731 58.000 -0.001 0.000 1.239 261 F CB -0.172 38.827 39.000 -0.003 0.000 0.991 261 F HN 0.014 nan 8.300 nan 0.000 0.474 262 L N 0.016 121.331 121.223 0.153 0.000 2.046 262 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 262 L C 2.390 179.223 176.870 -0.062 0.000 1.077 262 L CA 1.652 56.510 54.840 0.030 0.000 0.747 262 L CB -0.764 41.351 42.059 0.093 0.000 0.896 262 L HN 0.191 nan 8.230 nan 0.000 0.432 263 E N 0.038 120.221 120.200 -0.029 0.000 2.058 263 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 263 E C 1.951 178.503 176.600 -0.080 0.000 0.997 263 E CA 1.414 57.791 56.400 -0.039 0.000 0.801 263 E CB -0.094 29.595 29.700 -0.017 0.000 0.746 263 E HN 0.446 nan 8.360 nan 0.000 0.450 264 N N 0.196 118.823 118.700 -0.122 0.000 2.120 264 N HA -0.131 4.608 4.740 -0.000 0.000 0.188 264 N C 1.892 177.294 175.510 -0.180 0.000 1.024 264 N CA 0.986 53.949 53.050 -0.146 0.000 0.852 264 N CB -0.323 38.065 38.487 -0.165 0.000 1.003 264 N HN 0.024 nan 8.380 nan 0.000 0.424 265 V N 1.387 121.132 119.914 -0.282 0.000 2.323 265 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 265 V C 2.263 178.292 176.094 -0.108 0.000 1.041 265 V CA 0.965 63.124 62.300 -0.236 0.000 1.025 265 V CB -0.367 31.236 31.823 -0.366 0.000 0.656 265 V HN 0.184 nan 8.190 nan 0.000 0.451 266 I N 0.047 120.562 120.570 -0.092 0.000 2.286 266 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 266 I C 2.756 178.858 176.117 -0.025 0.000 1.115 266 I CA 1.729 63.005 61.300 -0.039 0.000 1.392 266 I CB -0.439 37.545 38.000 -0.028 0.000 1.065 266 I HN 0.249 nan 8.210 nan 0.000 0.418 267 R N 1.034 121.509 120.500 -0.042 0.000 2.091 267 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 267 R C 1.732 178.010 176.300 -0.037 0.000 1.136 267 R CA 2.246 58.324 56.100 -0.037 0.000 0.959 267 R CB -0.184 30.088 30.300 -0.047 0.000 0.856 267 R HN 0.280 nan 8.270 nan 0.000 0.437 268 D N 0.083 120.463 120.400 -0.034 0.000 2.149 268 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 268 D C 1.748 178.095 176.300 0.078 0.000 0.972 268 D CA 1.402 55.384 54.000 -0.030 0.000 0.835 268 D CB -0.232 40.575 40.800 0.012 0.000 0.966 268 D HN 0.384 nan 8.370 nan 0.000 0.476 269 A N 0.483 123.380 122.820 0.127 0.000 1.877 269 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 269 A C 2.441 180.116 177.584 0.151 0.000 1.186 269 A CA 1.323 53.478 52.037 0.195 0.000 0.620 269 A CB -0.830 18.221 19.000 0.085 0.000 0.822 269 A HN 0.149 nan 8.150 nan 0.000 0.443 270 V N -0.129 119.825 119.914 0.067 0.000 2.490 270 V HA -0.210 3.910 4.120 -0.000 0.000 0.250 270 V C 2.679 178.797 176.094 0.039 0.000 1.061 270 V CA 2.356 64.684 62.300 0.048 0.000 1.064 270 V CB -1.182 30.652 31.823 0.019 0.000 0.670 270 V HN 0.623 nan 8.190 nan 0.000 0.461 271 T N -0.995 113.552 114.554 -0.012 0.000 2.821 271 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 271 T C 1.756 176.421 174.700 -0.058 0.000 1.046 271 T CA 1.601 63.655 62.100 -0.076 0.000 1.139 271 T CB -0.323 68.431 68.868 -0.189 0.000 0.871 271 T HN 0.468 nan 8.240 nan 0.000 0.454 272 Y N 1.731 122.069 120.300 0.064 0.000 2.242 272 Y HA -0.090 4.460 4.550 -0.000 0.000 0.291 272 Y C 2.947 178.919 175.900 0.120 0.000 1.137 272 Y CA 0.809 58.967 58.100 0.096 0.000 1.181 272 Y CB -1.072 37.461 38.460 0.121 0.000 0.989 272 Y HN 0.165 nan 8.280 nan 0.000 0.527 273 T N -0.314 114.378 114.554 0.230 0.000 2.674 273 T HA -0.199 4.151 4.350 -0.000 0.000 0.265 273 T C 1.719 176.487 174.700 0.113 0.000 1.039 273 T CA 1.723 63.913 62.100 0.150 0.000 1.150 273 T CB -0.279 68.649 68.868 0.099 0.000 0.864 273 T HN 0.381 nan 8.240 nan 0.000 0.427 274 E N -0.094 120.159 120.200 0.087 0.000 2.118 274 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 274 E C 2.106 178.737 176.600 0.053 0.000 0.992 274 E CA 1.203 57.635 56.400 0.054 0.000 0.804 274 E CB -0.191 29.529 29.700 0.034 0.000 0.741 274 E HN 0.598 nan 8.360 nan 0.000 0.458 275 H N -0.019 119.066 119.070 0.025 0.000 2.421 275 H HA 0.002 4.558 4.556 -0.000 0.000 0.298 275 H C 1.551 176.905 175.328 0.043 0.000 1.087 275 H CA 1.487 57.550 56.048 0.024 0.000 1.330 275 H CB 0.104 29.880 29.762 0.023 0.000 1.388 275 H HN 0.120 nan 8.280 nan 0.000 0.526 276 A N 0.079 122.951 122.820 0.085 0.000 2.251 276 A HA 0.129 4.449 4.320 -0.000 0.000 0.209 276 A C 0.655 178.238 177.584 -0.002 0.000 1.187 276 A CA 0.328 52.398 52.037 0.055 0.000 0.823 276 A CB -0.181 18.898 19.000 0.133 0.000 0.846 276 A HN 0.509 nan 8.150 nan 0.000 0.486 277 K N -0.835 119.551 120.400 -0.022 0.000 3.162 277 K HA -0.169 4.151 4.320 -0.000 0.000 0.268 277 K C -0.159 176.444 176.600 0.004 0.000 1.062 277 K CA 0.780 57.054 56.287 -0.022 0.000 0.769 277 K CB -1.164 31.310 32.500 -0.043 0.000 1.274 277 K HN 0.639 nan 8.250 nan 0.000 0.478 278 R N -0.177 120.337 120.500 0.023 0.000 2.919 278 R HA 0.385 4.725 4.340 -0.000 0.000 0.260 278 R C 0.592 176.907 176.300 0.026 0.000 1.067 278 R CA -0.875 55.242 56.100 0.027 0.000 1.003 278 R CB 0.944 31.268 30.300 0.041 0.000 1.192 278 R HN 0.011 nan 8.270 nan 0.000 0.488 279 K N -0.217 120.197 120.400 0.023 0.000 2.438 279 K HA 0.181 4.500 4.320 -0.000 0.000 0.206 279 K C -0.569 176.044 176.600 0.022 0.000 1.081 279 K CA 0.224 56.523 56.287 0.021 0.000 1.053 279 K CB 1.538 34.047 32.500 0.015 0.000 0.908 279 K HN 0.394 nan 8.250 nan 0.000 0.556 280 T N 1.689 116.259 114.554 0.026 0.000 2.772 280 T HA 0.239 4.589 4.350 -0.000 0.000 0.288 280 T C -0.159 174.559 174.700 0.030 0.000 0.994 280 T CA -0.521 61.594 62.100 0.024 0.000 0.951 280 T CB 2.037 70.918 68.868 0.021 0.000 0.933 280 T HN -0.234 nan 8.240 nan 0.000 0.447 281 V N 5.376 125.306 119.914 0.026 0.000 2.446 281 V HA 0.220 4.339 4.120 -0.000 0.000 0.276 281 V C 1.276 177.379 176.094 0.015 0.000 1.030 281 V CA -0.428 61.889 62.300 0.029 0.000 1.033 281 V CB -0.067 31.768 31.823 0.020 0.000 0.993 281 V HN 1.078 nan 8.190 nan 0.000 0.477 282 T N 2.581 117.144 114.554 0.015 0.000 2.874 282 T HA 0.553 4.903 4.350 -0.000 0.000 0.281 282 T C 1.341 176.017 174.700 -0.040 0.000 0.994 282 T CA -0.084 62.013 62.100 -0.005 0.000 1.015 282 T CB 1.705 70.572 68.868 -0.003 0.000 1.028 282 T HN 0.646 nan 8.240 nan 0.000 0.523 283 A N 1.159 123.955 122.820 -0.041 0.000 1.972 283 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 283 A C 2.324 179.819 177.584 -0.147 0.000 1.169 283 A CA 1.114 53.111 52.037 -0.065 0.000 0.635 283 A CB -0.856 18.163 19.000 0.032 0.000 0.810 283 A HN 0.764 nan 8.150 nan 0.000 0.446 284 M N 0.181 119.664 119.600 -0.195 0.000 2.213 284 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 284 M C 1.266 177.235 176.300 -0.553 0.000 1.062 284 M CA 1.199 56.214 55.300 -0.475 0.000 1.105 284 M CB -1.375 30.965 32.600 -0.434 0.000 1.385 284 M HN 0.366 nan 8.290 nan 0.000 0.417 285 D N -0.036 120.247 120.400 -0.195 0.000 2.117 285 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 285 D C 2.270 178.541 176.300 -0.048 0.000 0.982 285 D CA 1.066 55.045 54.000 -0.035 0.000 0.828 285 D CB -0.224 40.629 40.800 0.089 0.000 0.967 285 D HN 0.166 nan 8.370 nan 0.000 0.464 286 V N 0.910 120.773 119.914 -0.085 0.000 2.295 286 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 286 V C 2.720 178.755 176.094 -0.098 0.000 1.049 286 V CA 0.997 63.251 62.300 -0.078 0.000 1.024 286 V CB -0.485 31.267 31.823 -0.119 0.000 0.648 286 V HN 0.040 nan 8.190 nan 0.000 0.447 287 V N -0.870 118.938 119.914 -0.176 0.000 2.332 287 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 287 V C 2.287 178.326 176.094 -0.091 0.000 1.055 287 V CA 2.137 64.347 62.300 -0.149 0.000 1.038 287 V CB -0.798 30.890 31.823 -0.225 0.000 0.651 287 V HN 0.528 nan 8.190 nan 0.000 0.450 288 Y N 0.479 120.684 120.300 -0.158 0.000 2.242 288 Y HA -0.030 4.520 4.550 0.000 0.000 0.291 288 Y C 2.483 178.311 175.900 -0.120 0.000 1.137 288 Y CA 0.618 58.551 58.100 -0.278 0.000 1.181 288 Y CB -1.299 36.706 38.460 -0.758 0.000 0.989 288 Y HN 0.199 nan 8.280 nan 0.000 0.527 289 A N 0.029 122.933 122.820 0.139 0.000 1.898 289 A HA -0.112 4.207 4.320 -0.000 0.000 0.216 289 A C 2.275 179.914 177.584 0.091 0.000 1.181 289 A CA 1.397 53.566 52.037 0.220 0.000 0.620 289 A CB -1.088 18.014 19.000 0.169 0.000 0.819 289 A HN 0.433 nan 8.150 nan 0.000 0.442 290 L N -0.676 120.571 121.223 0.040 0.000 2.093 290 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 290 L C 2.575 179.478 176.870 0.056 0.000 1.085 290 L CA 1.824 56.680 54.840 0.026 0.000 0.755 290 L CB -0.345 41.732 42.059 0.031 0.000 0.904 290 L HN 0.447 nan 8.230 nan 0.000 0.435 291 K N 0.984 121.432 120.400 0.079 0.000 2.026 291 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 291 K C 2.300 178.948 176.600 0.080 0.000 1.048 291 K CA 1.588 57.928 56.287 0.089 0.000 0.929 291 K CB -0.005 32.567 32.500 0.121 0.000 0.713 291 K HN 0.295 nan 8.250 nan 0.000 0.439 292 R N 0.286 120.847 120.500 0.100 0.000 2.189 292 R HA -0.098 4.242 4.340 -0.000 0.000 0.223 292 R C 1.361 177.693 176.300 0.054 0.000 1.092 292 R CA 1.371 57.525 56.100 0.089 0.000 0.989 292 R CB -0.220 30.165 30.300 0.141 0.000 0.876 292 R HN 0.293 nan 8.270 nan 0.000 0.457 293 Q N 0.570 120.396 119.800 0.042 0.000 2.320 293 Q HA 0.150 4.490 4.340 -0.000 0.000 0.201 293 Q C 0.415 176.435 176.000 0.032 0.000 0.910 293 Q CA 0.439 56.254 55.803 0.019 0.000 0.946 293 Q CB 0.999 29.727 28.738 -0.017 0.000 1.062 293 Q HN 0.681 nan 8.270 nan 0.000 0.503 294 G N 2.397 111.221 108.800 0.040 0.000 2.176 294 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 294 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 294 G C 0.289 175.215 174.900 0.043 0.000 1.024 294 G CA -0.041 45.082 45.100 0.038 0.000 0.755 294 G HN 0.189 nan 8.290 nan 0.000 0.507 295 R N 0.626 121.159 120.500 0.055 0.000 2.816 295 R HA 0.206 4.546 4.340 -0.000 0.000 0.382 295 R C 0.524 176.853 176.300 0.049 0.000 1.140 295 R CA -0.049 56.093 56.100 0.069 0.000 1.050 295 R CB -0.354 30.029 30.300 0.138 0.000 1.396 295 R HN 0.301 nan 8.270 nan 0.000 0.583 296 T N 2.096 116.667 114.554 0.028 0.000 2.777 296 T HA -0.097 4.253 4.350 -0.000 0.000 0.273 296 T C 0.193 174.893 174.700 -0.001 0.000 1.016 296 T CA 0.673 62.789 62.100 0.028 0.000 1.156 296 T CB 0.211 69.083 68.868 0.007 0.000 1.019 296 T HN 0.128 nan 8.240 nan 0.000 0.503 297 L N 5.290 126.564 121.223 0.085 0.000 2.333 297 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 297 L C -1.363 175.699 176.870 0.321 0.000 1.004 297 L CA -0.755 54.165 54.840 0.133 0.000 0.820 297 L CB 0.966 43.102 42.059 0.130 0.000 1.247 297 L HN 0.452 nan 8.230 nan 0.000 0.416 298 Y N 3.610 123.977 120.300 0.111 0.000 2.387 298 Y HA 0.660 5.210 4.550 -0.000 0.000 0.330 298 Y C 1.211 177.165 175.900 0.090 0.000 1.133 298 Y CA -1.005 57.145 58.100 0.082 0.000 1.152 298 Y CB 1.931 40.416 38.460 0.042 0.000 1.215 298 Y HN 0.746 nan 8.280 nan 0.000 0.466 299 G N 1.077 109.958 108.800 0.134 0.000 2.229 299 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.189 299 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.189 299 G C 0.061 174.714 174.900 -0.413 0.000 1.000 299 G CA -0.319 44.701 45.100 -0.133 0.000 0.663 299 G HN 0.466 nan 8.290 nan 0.000 0.493 300 F N 0.929 120.882 119.950 0.005 0.000 2.735 300 F HA 0.512 5.039 4.527 -0.000 0.000 0.308 300 F C 1.688 177.455 175.800 -0.056 0.000 1.112 300 F CA 0.518 58.504 58.000 -0.024 0.000 1.235 300 F CB 1.424 40.409 39.000 -0.025 0.000 1.027 300 F HN 0.761 nan 8.300 nan 0.000 0.528 301 G N -0.029 108.794 108.800 0.039 0.000 2.184 301 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.206 301 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.206 301 G C 0.466 175.351 174.900 -0.025 0.000 0.995 301 G CA -0.348 44.745 45.100 -0.012 0.000 0.651 301 G HN 0.733 nan 8.290 nan 0.000 0.511 302 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 45.115 45.100 0.026 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925