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 1zla_1_F DATA FIRST_RESID 219 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 219 R HA 0.000 nan 4.340 nan 0.000 0.208 219 R C 0.000 176.303 176.300 0.004 0.000 0.893 219 R CA 0.000 56.102 56.100 0.004 0.000 0.921 219 R CB 0.000 30.303 30.300 0.004 0.000 0.687 220 K N 1.376 121.779 120.400 0.004 0.000 2.450 220 K HA -0.177 4.143 4.320 -0.000 0.000 0.248 220 K C 0.017 176.619 176.600 0.004 0.000 1.056 220 K CA 0.645 56.935 56.287 0.004 0.000 1.120 220 K CB 0.329 32.832 32.500 0.004 0.000 0.717 220 K HN 0.329 nan 8.250 nan 0.000 0.433 221 V N 6.116 126.032 119.914 0.004 0.000 2.599 221 V HA -0.051 4.069 4.120 -0.000 0.000 0.300 221 V C 0.681 176.778 176.094 0.005 0.000 1.034 221 V CA 0.324 62.627 62.300 0.004 0.000 1.115 221 V CB 0.396 32.221 31.823 0.004 0.000 0.934 221 V HN 0.447 nan 8.190 nan 0.000 0.485 222 L N 7.729 128.955 121.223 0.005 0.000 2.264 222 L HA 0.664 5.004 4.340 -0.000 0.000 0.289 222 L C 0.295 177.169 176.870 0.006 0.000 1.044 222 L CA -0.217 54.626 54.840 0.006 0.000 0.807 222 L CB 0.653 42.716 42.059 0.007 0.000 1.192 222 L HN 0.792 nan 8.230 nan 0.000 0.425 223 R N 1.027 121.531 120.500 0.007 0.000 2.680 223 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 223 R C -0.807 175.498 176.300 0.008 0.000 1.026 223 R CA -0.930 55.174 56.100 0.007 0.000 0.889 223 R CB 1.194 31.498 30.300 0.006 0.000 1.241 223 R HN 0.381 nan 8.270 nan 0.000 0.463 224 D N 0.150 120.555 120.400 0.009 0.000 2.911 224 D HA -0.153 4.487 4.640 -0.000 0.000 0.227 224 D C -0.119 176.187 176.300 0.011 0.000 1.164 224 D CA 1.118 55.124 54.000 0.010 0.000 0.782 224 D CB -0.653 40.152 40.800 0.007 0.000 1.094 224 D HN 0.712 nan 8.370 nan 0.000 0.425 225 N N -0.038 118.670 118.700 0.012 0.000 2.459 225 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 225 N C 2.023 177.543 175.510 0.017 0.000 1.046 225 N CA 0.376 53.434 53.050 0.013 0.000 0.904 225 N CB -0.004 38.492 38.487 0.014 0.000 0.964 225 N HN 0.525 nan 8.380 nan 0.000 0.444 226 I N 1.306 121.888 120.570 0.019 0.000 2.800 226 I HA -0.227 3.943 4.170 -0.000 0.000 0.266 226 I C 1.390 177.521 176.117 0.024 0.000 1.249 226 I CA 0.987 62.301 61.300 0.025 0.000 1.458 226 I CB 0.194 38.211 38.000 0.027 0.000 1.093 226 I HN 0.006 nan 8.210 nan 0.000 0.466 227 Q N 0.021 119.832 119.800 0.017 0.000 2.444 227 Q HA 0.062 4.402 4.340 -0.000 0.000 0.206 227 Q C 1.937 177.942 176.000 0.009 0.000 0.948 227 Q CA 0.874 56.685 55.803 0.012 0.000 0.946 227 Q CB 0.050 28.791 28.738 0.007 0.000 1.027 227 Q HN 0.594 nan 8.270 nan 0.000 0.513 228 G N 0.184 108.991 108.800 0.012 0.000 2.744 228 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.211 228 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.211 228 G C 0.732 175.640 174.900 0.013 0.000 1.143 228 G CA -0.128 44.978 45.100 0.010 0.000 0.788 228 G HN 0.171 nan 8.290 nan 0.000 0.534 229 I N 3.656 124.238 120.570 0.020 0.000 2.191 229 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 229 I C 1.237 177.370 176.117 0.027 0.000 1.141 229 I CA -0.558 60.758 61.300 0.027 0.000 1.430 229 I CB -1.301 36.721 38.000 0.037 0.000 1.497 229 I HN 0.015 nan 8.210 nan 0.000 0.636 230 T N 0.328 114.887 114.554 0.009 0.000 2.856 230 T HA -0.036 4.314 4.350 -0.000 0.000 0.329 230 T C 1.367 176.054 174.700 -0.022 0.000 1.094 230 T CA -0.080 62.011 62.100 -0.016 0.000 1.112 230 T CB 1.477 70.332 68.868 -0.022 0.000 1.009 230 T HN 0.606 nan 8.240 nan 0.000 0.550 231 K N 1.765 122.094 120.400 -0.119 0.000 2.063 231 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 231 K C -0.858 175.691 176.600 -0.085 0.000 1.048 231 K CA 1.425 57.545 56.287 -0.279 0.000 0.928 231 K CB -1.177 30.998 32.500 -0.541 0.000 0.713 231 K HN 0.480 nan 8.250 nan 0.000 0.442 232 P HA -0.155 nan 4.420 nan 0.000 0.213 232 P C 1.048 178.367 177.300 0.031 0.000 1.170 232 P CA 2.092 65.187 63.100 -0.007 0.000 0.898 232 P CB -0.116 31.573 31.700 -0.019 0.000 0.787 233 A N -0.675 122.160 122.820 0.025 0.000 1.917 233 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 233 A C 2.221 179.838 177.584 0.055 0.000 1.182 233 A CA 1.869 53.925 52.037 0.033 0.000 0.633 233 A CB -1.811 17.204 19.000 0.025 0.000 0.819 233 A HN 0.138 nan 8.150 nan 0.000 0.448 234 I N -0.889 119.740 120.570 0.097 0.000 2.315 234 I HA -0.251 3.918 4.170 -0.000 0.000 0.248 234 I C 2.718 178.907 176.117 0.121 0.000 1.117 234 I CA 1.100 62.476 61.300 0.127 0.000 1.404 234 I CB -0.354 37.792 38.000 0.242 0.000 1.071 234 I HN 0.303 nan 8.210 nan 0.000 0.419 235 R N 0.791 121.393 120.500 0.170 0.000 2.062 235 R HA -0.100 4.239 4.340 -0.000 0.000 0.231 235 R C 2.392 178.727 176.300 0.058 0.000 1.136 235 R CA 1.080 57.257 56.100 0.128 0.000 0.948 235 R CB -0.618 29.766 30.300 0.141 0.000 0.845 235 R HN 0.371 nan 8.270 nan 0.000 0.430 236 R N 0.918 121.447 120.500 0.048 0.000 2.112 236 R HA -0.164 4.175 4.340 -0.000 0.000 0.242 236 R C 2.510 178.819 176.300 0.015 0.000 1.137 236 R CA 1.642 57.758 56.100 0.026 0.000 0.944 236 R CB -0.692 29.621 30.300 0.021 0.000 0.857 236 R HN 0.221 nan 8.270 nan 0.000 0.435 237 L N -0.053 121.178 121.223 0.013 0.000 2.042 237 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 237 L C 2.663 179.524 176.870 -0.014 0.000 1.076 237 L CA 1.420 56.257 54.840 -0.005 0.000 0.749 237 L CB -0.595 41.456 42.059 -0.012 0.000 0.893 237 L HN 0.299 nan 8.230 nan 0.000 0.432 238 A N -0.707 122.105 122.820 -0.012 0.000 2.067 238 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 238 A C 2.324 179.899 177.584 -0.015 0.000 1.158 238 A CA 1.022 53.045 52.037 -0.024 0.000 0.661 238 A CB -0.302 18.677 19.000 -0.035 0.000 0.801 238 A HN 0.238 nan 8.150 nan 0.000 0.452 239 R N -0.311 120.187 120.500 -0.003 0.000 2.057 239 R HA -0.067 4.273 4.340 -0.000 0.000 0.229 239 R C 2.261 178.557 176.300 -0.006 0.000 1.136 239 R CA 1.621 57.720 56.100 -0.001 0.000 0.952 239 R CB -0.843 29.461 30.300 0.006 0.000 0.848 239 R HN 0.669 nan 8.270 nan 0.000 0.430 240 R N 0.358 120.854 120.500 -0.007 0.000 2.200 240 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 240 R C 1.681 177.972 176.300 -0.015 0.000 1.127 240 R CA 1.587 57.682 56.100 -0.009 0.000 0.989 240 R CB -0.371 29.924 30.300 -0.009 0.000 0.869 240 R HN 0.286 nan 8.270 nan 0.000 0.459 241 G N -1.389 107.400 108.800 -0.019 0.000 3.042 241 G HA2 0.185 4.145 3.960 -0.000 0.000 0.212 241 G HA3 0.185 4.145 3.960 -0.000 0.000 0.212 241 G C 0.795 175.682 174.900 -0.022 0.000 1.166 241 G CA 0.238 45.324 45.100 -0.025 0.000 0.767 241 G HN 0.512 nan 8.290 nan 0.000 0.546 242 G N -1.041 107.749 108.800 -0.016 0.000 2.159 242 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.256 242 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.256 242 G C 0.242 175.133 174.900 -0.015 0.000 0.977 242 G CA 0.120 45.211 45.100 -0.014 0.000 0.652 242 G HN 0.635 nan 8.290 nan 0.000 0.531 243 V N 1.114 121.017 119.914 -0.018 0.000 2.455 243 V HA 0.343 4.462 4.120 -0.000 0.000 0.273 243 V C 1.558 177.644 176.094 -0.013 0.000 1.045 243 V CA 1.012 63.300 62.300 -0.021 0.000 0.976 243 V CB 1.509 33.314 31.823 -0.031 0.000 0.993 243 V HN 0.428 nan 8.190 nan 0.000 0.475 244 K N 4.528 124.922 120.400 -0.011 0.000 2.168 244 K HA 0.177 4.497 4.320 -0.000 0.000 0.201 244 K C 0.878 177.477 176.600 -0.002 0.000 1.049 244 K CA 0.433 56.717 56.287 -0.005 0.000 0.974 244 K CB 0.343 32.840 32.500 -0.005 0.000 0.792 244 K HN 0.423 nan 8.250 nan 0.000 0.463 245 R N 1.165 121.660 120.500 -0.008 0.000 2.480 245 R HA 0.408 4.748 4.340 -0.000 0.000 0.306 245 R C -1.209 175.079 176.300 -0.020 0.000 0.958 245 R CA -0.547 55.550 56.100 -0.006 0.000 0.861 245 R CB 1.484 31.781 30.300 -0.005 0.000 1.171 245 R HN 0.113 nan 8.270 nan 0.000 0.445 246 I N 1.409 121.969 120.570 -0.016 0.000 2.433 246 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 246 I C 0.636 176.724 176.117 -0.048 0.000 1.001 246 I CA -0.508 60.755 61.300 -0.060 0.000 1.119 246 I CB 2.088 40.038 38.000 -0.083 0.000 1.289 246 I HN 0.449 nan 8.210 nan 0.000 0.438 247 S N 3.737 119.386 115.700 -0.085 0.000 2.580 247 S HA 0.231 4.701 4.470 -0.000 0.000 0.274 247 S C 1.413 175.989 174.600 -0.040 0.000 1.329 247 S CA 0.024 58.196 58.200 -0.047 0.000 1.036 247 S CB 1.401 64.570 63.200 -0.051 0.000 0.919 247 S HN 0.848 nan 8.310 nan 0.000 0.515 248 G N 2.873 111.702 108.800 0.050 0.000 2.479 248 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.220 248 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.220 248 G C 1.083 176.059 174.900 0.126 0.000 1.115 248 G CA 0.512 45.700 45.100 0.146 0.000 0.757 248 G HN 0.721 nan 8.290 nan 0.000 0.560 249 L N 0.477 121.715 121.223 0.024 0.000 2.558 249 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 249 L C 2.342 179.181 176.870 -0.053 0.000 1.128 249 L CA -0.388 54.459 54.840 0.012 0.000 0.868 249 L CB -0.094 41.965 42.059 0.001 0.000 1.006 249 L HN 0.098 nan 8.230 nan 0.000 0.454 250 I N -0.145 120.309 120.570 -0.193 0.000 2.127 250 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 250 I C 2.481 178.433 176.117 -0.274 0.000 1.075 250 I CA 1.948 63.069 61.300 -0.300 0.000 1.334 250 I CB -1.060 36.650 38.000 -0.482 0.000 1.040 250 I HN 0.228 nan 8.210 nan 0.000 0.405 251 Y N 1.149 121.446 120.300 -0.005 0.000 2.102 251 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 251 Y C 2.668 178.566 175.900 -0.002 0.000 1.178 251 Y CA 1.387 59.484 58.100 -0.004 0.000 1.146 251 Y CB -0.719 37.739 38.460 -0.003 0.000 0.968 251 Y HN 0.181 nan 8.280 nan 0.000 0.504 252 E N 0.243 120.524 120.200 0.136 0.000 2.072 252 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 252 E C 2.133 178.756 176.600 0.038 0.000 0.985 252 E CA 1.156 57.604 56.400 0.079 0.000 0.801 252 E CB -0.235 29.504 29.700 0.064 0.000 0.750 252 E HN 0.502 nan 8.360 nan 0.000 0.452 253 E N 0.149 120.355 120.200 0.010 0.000 2.077 253 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 253 E C 1.936 178.532 176.600 -0.007 0.000 0.989 253 E CA 1.795 58.191 56.400 -0.006 0.000 0.800 253 E CB -0.159 29.523 29.700 -0.030 0.000 0.746 253 E HN 0.096 nan 8.360 nan 0.000 0.452 254 T N 0.351 114.896 114.554 -0.016 0.000 2.708 254 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 254 T C 1.786 176.494 174.700 0.014 0.000 1.037 254 T CA 1.467 63.559 62.100 -0.014 0.000 1.146 254 T CB -0.203 68.650 68.868 -0.025 0.000 0.865 254 T HN 0.193 nan 8.240 nan 0.000 0.435 255 R N 0.524 121.045 120.500 0.036 0.000 2.081 255 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 255 R C 2.907 179.229 176.300 0.037 0.000 1.131 255 R CA 1.325 57.450 56.100 0.041 0.000 0.960 255 R CB -0.804 29.525 30.300 0.049 0.000 0.856 255 R HN 0.437 nan 8.270 nan 0.000 0.436 256 G N 0.613 109.432 108.800 0.031 0.000 2.440 256 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 256 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 256 G C 1.478 176.399 174.900 0.036 0.000 1.154 256 G CA 0.680 45.798 45.100 0.030 0.000 0.767 256 G HN 0.135 nan 8.290 nan 0.000 0.552 257 V N 0.657 120.588 119.914 0.029 0.000 2.379 257 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 257 V C 2.638 178.772 176.094 0.066 0.000 1.044 257 V CA 1.529 63.851 62.300 0.037 0.000 1.036 257 V CB -0.275 31.553 31.823 0.008 0.000 0.664 257 V HN 0.381 nan 8.190 nan 0.000 0.453 258 L N 0.786 122.038 121.223 0.049 0.000 2.046 258 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 258 L C 2.350 179.300 176.870 0.133 0.000 1.077 258 L CA 2.281 57.166 54.840 0.075 0.000 0.747 258 L CB -0.906 41.176 42.059 0.039 0.000 0.896 258 L HN 0.281 nan 8.230 nan 0.000 0.432 259 K N -1.085 119.367 120.400 0.087 0.000 2.097 259 K HA -0.118 4.201 4.320 -0.000 0.000 0.206 259 K C 1.809 178.454 176.600 0.076 0.000 1.049 259 K CA 1.652 57.983 56.287 0.074 0.000 0.933 259 K CB -0.051 32.478 32.500 0.048 0.000 0.717 259 K HN 0.328 nan 8.250 nan 0.000 0.442 260 V N 0.877 120.843 119.914 0.086 0.000 2.379 260 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 260 V C 1.971 178.118 176.094 0.088 0.000 1.044 260 V CA 1.701 64.043 62.300 0.070 0.000 1.036 260 V CB -0.606 31.259 31.823 0.069 0.000 0.664 260 V HN 0.323 nan 8.190 nan 0.000 0.453 261 F N 0.556 120.505 119.950 -0.002 0.000 2.069 261 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 261 F C 2.123 177.921 175.800 -0.004 0.000 1.113 261 F CA 1.843 59.841 58.000 -0.004 0.000 1.214 261 F CB -0.323 38.674 39.000 -0.006 0.000 0.978 261 F HN -0.002 nan 8.300 nan 0.000 0.474 262 L N -0.004 121.297 121.223 0.129 0.000 2.079 262 L HA -0.229 4.110 4.340 -0.000 0.000 0.210 262 L C 2.397 179.229 176.870 -0.064 0.000 1.081 262 L CA 1.726 56.574 54.840 0.013 0.000 0.752 262 L CB -0.732 41.382 42.059 0.091 0.000 0.896 262 L HN 0.264 nan 8.230 nan 0.000 0.433 263 E N -0.154 120.025 120.200 -0.034 0.000 2.077 263 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 263 E C 1.909 178.462 176.600 -0.078 0.000 0.989 263 E CA 1.119 57.495 56.400 -0.040 0.000 0.800 263 E CB -0.089 29.601 29.700 -0.016 0.000 0.746 263 E HN 0.518 nan 8.360 nan 0.000 0.452 264 N N 0.530 119.161 118.700 -0.116 0.000 2.142 264 N HA -0.110 4.630 4.740 -0.000 0.000 0.186 264 N C 2.013 177.414 175.510 -0.181 0.000 1.023 264 N CA 0.898 53.866 53.050 -0.137 0.000 0.852 264 N CB -0.215 38.186 38.487 -0.144 0.000 0.998 264 N HN 0.021 nan 8.380 nan 0.000 0.424 265 V N 1.796 121.532 119.914 -0.297 0.000 2.379 265 V HA -0.112 4.008 4.120 -0.000 0.000 0.245 265 V C 2.287 178.301 176.094 -0.133 0.000 1.044 265 V CA 1.060 63.196 62.300 -0.274 0.000 1.036 265 V CB -0.344 31.214 31.823 -0.443 0.000 0.664 265 V HN 0.174 nan 8.190 nan 0.000 0.453 266 I N -0.125 120.380 120.570 -0.108 0.000 2.202 266 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 266 I C 2.723 178.819 176.117 -0.034 0.000 1.091 266 I CA 1.602 62.871 61.300 -0.051 0.000 1.368 266 I CB -0.492 37.487 38.000 -0.036 0.000 1.058 266 I HN 0.212 nan 8.210 nan 0.000 0.410 267 R N 1.157 121.628 120.500 -0.048 0.000 2.119 267 R HA -0.257 4.083 4.340 -0.000 0.000 0.246 267 R C 1.677 177.949 176.300 -0.048 0.000 1.146 267 R CA 2.451 58.525 56.100 -0.043 0.000 0.962 267 R CB -0.255 30.015 30.300 -0.051 0.000 0.863 267 R HN 0.295 nan 8.270 nan 0.000 0.442 268 D N -0.187 120.184 120.400 -0.048 0.000 2.123 268 D HA -0.015 4.625 4.640 -0.000 0.000 0.200 268 D C 1.756 178.082 176.300 0.043 0.000 0.976 268 D CA 1.425 55.396 54.000 -0.048 0.000 0.831 268 D CB -0.189 40.604 40.800 -0.012 0.000 0.974 268 D HN 0.401 nan 8.370 nan 0.000 0.469 269 A N 0.384 123.261 122.820 0.095 0.000 1.858 269 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 269 A C 2.422 180.096 177.584 0.149 0.000 1.190 269 A CA 1.357 53.500 52.037 0.177 0.000 0.617 269 A CB -0.917 18.128 19.000 0.074 0.000 0.827 269 A HN 0.140 nan 8.150 nan 0.000 0.443 270 V N -0.053 119.898 119.914 0.063 0.000 2.469 270 V HA -0.232 3.888 4.120 -0.000 0.000 0.251 270 V C 2.705 178.822 176.094 0.038 0.000 1.064 270 V CA 2.406 64.735 62.300 0.048 0.000 1.066 270 V CB -1.213 30.620 31.823 0.018 0.000 0.667 270 V HN 0.633 nan 8.190 nan 0.000 0.461 271 T N -1.034 113.507 114.554 -0.021 0.000 2.788 271 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 271 T C 1.688 176.355 174.700 -0.055 0.000 1.044 271 T CA 1.846 63.896 62.100 -0.084 0.000 1.139 271 T CB -0.354 68.389 68.868 -0.208 0.000 0.867 271 T HN 0.530 nan 8.240 nan 0.000 0.454 272 Y N 1.706 122.044 120.300 0.064 0.000 2.145 272 Y HA -0.184 4.365 4.550 -0.001 0.000 0.286 272 Y C 3.059 179.031 175.900 0.120 0.000 1.145 272 Y CA 1.330 59.488 58.100 0.096 0.000 1.148 272 Y CB -0.888 37.644 38.460 0.120 0.000 0.981 272 Y HN 0.183 nan 8.280 nan 0.000 0.507 273 T N -0.108 114.588 114.554 0.236 0.000 2.635 273 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 273 T C 1.536 176.305 174.700 0.114 0.000 1.040 273 T CA 1.882 64.073 62.100 0.151 0.000 1.156 273 T CB -0.405 68.521 68.868 0.098 0.000 0.863 273 T HN 0.436 nan 8.240 nan 0.000 0.430 274 E N -0.012 120.242 120.200 0.090 0.000 2.153 274 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 274 E C 2.112 178.744 176.600 0.053 0.000 0.988 274 E CA 1.025 57.457 56.400 0.053 0.000 0.811 274 E CB -0.221 29.498 29.700 0.032 0.000 0.746 274 E HN 0.633 nan 8.360 nan 0.000 0.466 275 H N 0.136 119.226 119.070 0.033 0.000 2.495 275 H HA 0.060 4.616 4.556 0.000 0.000 0.287 275 H C 1.623 176.983 175.328 0.053 0.000 1.033 275 H CA 1.244 57.312 56.048 0.034 0.000 1.307 275 H CB 0.199 29.984 29.762 0.037 0.000 1.401 275 H HN 0.126 nan 8.280 nan 0.000 0.555 276 A N 0.032 122.930 122.820 0.130 0.000 2.275 276 A HA 0.142 4.461 4.320 -0.000 0.000 0.212 276 A C 0.784 178.382 177.584 0.023 0.000 1.201 276 A CA 0.332 52.425 52.037 0.094 0.000 0.843 276 A CB -0.052 19.034 19.000 0.143 0.000 0.873 276 A HN 0.493 nan 8.150 nan 0.000 0.492 277 K N -0.954 119.444 120.400 -0.002 0.000 3.192 277 K HA -0.166 4.153 4.320 -0.000 0.000 0.278 277 K C -0.277 176.329 176.600 0.010 0.000 1.164 277 K CA 0.846 57.126 56.287 -0.011 0.000 0.816 277 K CB -1.237 31.244 32.500 -0.031 0.000 1.256 277 K HN 0.627 nan 8.250 nan 0.000 0.497 278 R N 0.222 120.739 120.500 0.029 0.000 2.758 278 R HA 0.339 4.679 4.340 -0.000 0.000 0.265 278 R C 0.737 177.054 176.300 0.028 0.000 1.016 278 R CA -0.803 55.315 56.100 0.031 0.000 1.040 278 R CB 0.833 31.159 30.300 0.044 0.000 1.152 278 R HN 0.013 nan 8.270 nan 0.000 0.503 279 K N 0.100 120.514 120.400 0.023 0.000 2.358 279 K HA 0.145 4.465 4.320 -0.000 0.000 0.200 279 K C -0.381 176.233 176.600 0.023 0.000 1.030 279 K CA 0.330 56.629 56.287 0.020 0.000 1.097 279 K CB 1.192 33.701 32.500 0.014 0.000 0.862 279 K HN 0.419 nan 8.250 nan 0.000 0.534 280 T N 1.526 116.096 114.554 0.027 0.000 2.791 280 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 280 T C -0.245 174.475 174.700 0.033 0.000 0.999 280 T CA -0.503 61.613 62.100 0.026 0.000 0.952 280 T CB 2.091 70.973 68.868 0.024 0.000 0.938 280 T HN -0.240 nan 8.240 nan 0.000 0.444 281 V N 5.456 125.388 119.914 0.030 0.000 2.446 281 V HA 0.219 4.338 4.120 -0.000 0.000 0.276 281 V C 1.282 177.390 176.094 0.022 0.000 1.030 281 V CA -0.198 62.122 62.300 0.034 0.000 1.033 281 V CB 0.176 32.014 31.823 0.025 0.000 0.993 281 V HN 1.084 nan 8.190 nan 0.000 0.477 282 T N 2.765 117.332 114.554 0.021 0.000 2.862 282 T HA 0.567 4.916 4.350 -0.000 0.000 0.276 282 T C 1.256 175.940 174.700 -0.026 0.000 0.974 282 T CA -0.092 62.010 62.100 0.003 0.000 0.966 282 T CB 1.668 70.537 68.868 0.002 0.000 1.072 282 T HN 0.625 nan 8.240 nan 0.000 0.538 283 A N 0.406 123.212 122.820 -0.025 0.000 2.014 283 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 283 A C 2.279 179.783 177.584 -0.133 0.000 1.163 283 A CA 0.734 52.745 52.037 -0.043 0.000 0.652 283 A CB -0.809 18.233 19.000 0.070 0.000 0.808 283 A HN 0.734 nan 8.150 nan 0.000 0.449 284 M N 0.099 119.586 119.600 -0.189 0.000 2.175 284 M HA -0.082 4.398 4.480 -0.000 0.000 0.264 284 M C 1.285 177.270 176.300 -0.525 0.000 1.063 284 M CA 1.125 56.142 55.300 -0.472 0.000 1.119 284 M CB -1.363 30.971 32.600 -0.443 0.000 1.377 284 M HN 0.325 nan 8.290 nan 0.000 0.415 285 D N 0.243 120.531 120.400 -0.188 0.000 2.092 285 D HA -0.126 4.514 4.640 -0.000 0.000 0.193 285 D C 2.264 178.545 176.300 -0.032 0.000 0.994 285 D CA 1.215 55.200 54.000 -0.025 0.000 0.828 285 D CB -0.317 40.531 40.800 0.079 0.000 0.963 285 D HN 0.136 nan 8.370 nan 0.000 0.450 286 V N 0.630 120.501 119.914 -0.071 0.000 2.343 286 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 286 V C 2.637 178.672 176.094 -0.100 0.000 1.051 286 V CA 0.942 63.200 62.300 -0.070 0.000 1.036 286 V CB -0.319 31.437 31.823 -0.112 0.000 0.654 286 V HN 0.052 nan 8.190 nan 0.000 0.451 287 V N -1.045 118.755 119.914 -0.190 0.000 2.343 287 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 287 V C 2.095 178.122 176.094 -0.110 0.000 1.051 287 V CA 2.115 64.308 62.300 -0.177 0.000 1.036 287 V CB -0.711 30.967 31.823 -0.243 0.000 0.654 287 V HN 0.587 nan 8.190 nan 0.000 0.451 288 Y N -0.127 120.082 120.300 -0.150 0.000 2.242 288 Y HA -0.139 4.410 4.550 -0.001 0.000 0.291 288 Y C 2.531 178.398 175.900 -0.057 0.000 1.137 288 Y CA 0.637 58.585 58.100 -0.254 0.000 1.181 288 Y CB -0.336 37.663 38.460 -0.767 0.000 0.989 288 Y HN 0.256 nan 8.280 nan 0.000 0.527 289 A N 0.606 123.542 122.820 0.194 0.000 1.858 289 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 289 A C 2.167 179.812 177.584 0.101 0.000 1.190 289 A CA 1.450 53.629 52.037 0.237 0.000 0.617 289 A CB -1.100 17.995 19.000 0.158 0.000 0.827 289 A HN 0.444 nan 8.150 nan 0.000 0.443 290 L N -0.630 120.616 121.223 0.039 0.000 2.013 290 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 290 L C 2.679 179.582 176.870 0.056 0.000 1.073 290 L CA 2.107 56.959 54.840 0.020 0.000 0.753 290 L CB -0.453 41.614 42.059 0.014 0.000 0.890 290 L HN 0.446 nan 8.230 nan 0.000 0.432 291 K N -0.051 120.399 120.400 0.084 0.000 2.103 291 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 291 K C 2.307 178.958 176.600 0.084 0.000 1.048 291 K CA 1.248 57.591 56.287 0.093 0.000 0.930 291 K CB 0.031 32.604 32.500 0.122 0.000 0.716 291 K HN 0.218 nan 8.250 nan 0.000 0.444 292 R N 0.249 120.810 120.500 0.102 0.000 2.083 292 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 292 R C 2.121 178.451 176.300 0.049 0.000 1.137 292 R CA 1.735 57.887 56.100 0.087 0.000 0.951 292 R CB -0.193 30.176 30.300 0.114 0.000 0.851 292 R HN 0.301 nan 8.270 nan 0.000 0.434 293 Q N -0.763 119.059 119.800 0.036 0.000 2.482 293 Q HA 0.049 4.389 4.340 -0.000 0.000 0.209 293 Q C 0.450 176.472 176.000 0.037 0.000 0.961 293 Q CA 0.566 56.380 55.803 0.018 0.000 0.945 293 Q CB 0.636 29.360 28.738 -0.023 0.000 1.012 293 Q HN 0.592 nan 8.270 nan 0.000 0.515 294 G N 1.275 110.102 108.800 0.044 0.000 2.225 294 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.264 294 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.264 294 G C -0.011 174.921 174.900 0.053 0.000 1.060 294 G CA -0.153 44.974 45.100 0.045 0.000 0.833 294 G HN 0.182 nan 8.290 nan 0.000 0.498 295 R N 0.509 121.046 120.500 0.062 0.000 2.772 295 R HA 0.190 4.530 4.340 -0.000 0.000 0.358 295 R C 0.424 176.758 176.300 0.056 0.000 1.143 295 R CA -0.073 56.073 56.100 0.076 0.000 1.153 295 R CB -0.272 30.115 30.300 0.145 0.000 1.329 295 R HN 0.309 nan 8.270 nan 0.000 0.615 296 T N 2.027 116.607 114.554 0.043 0.000 2.765 296 T HA -0.074 4.276 4.350 -0.000 0.000 0.275 296 T C 0.290 175.015 174.700 0.042 0.000 1.007 296 T CA 0.528 62.664 62.100 0.059 0.000 1.175 296 T CB 0.311 69.218 68.868 0.066 0.000 0.993 296 T HN 0.110 nan 8.240 nan 0.000 0.510 297 L N 4.793 126.084 121.223 0.114 0.000 2.329 297 L HA 0.560 4.900 4.340 -0.000 0.000 0.279 297 L C -1.279 175.813 176.870 0.370 0.000 1.014 297 L CA -0.767 54.164 54.840 0.152 0.000 0.814 297 L CB 0.913 43.029 42.059 0.096 0.000 1.257 297 L HN 0.462 nan 8.230 nan 0.000 0.424 298 Y N 3.388 123.762 120.300 0.124 0.000 2.387 298 Y HA 0.646 5.196 4.550 -0.000 0.000 0.336 298 Y C 1.148 177.145 175.900 0.162 0.000 1.067 298 Y CA -1.019 57.148 58.100 0.111 0.000 1.114 298 Y CB 1.910 40.409 38.460 0.064 0.000 1.208 298 Y HN 0.738 nan 8.280 nan 0.000 0.458 299 G N 1.209 110.133 108.800 0.206 0.000 2.255 299 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.196 299 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.196 299 G C -0.056 174.660 174.900 -0.306 0.000 0.998 299 G CA -0.368 44.708 45.100 -0.041 0.000 0.656 299 G HN 0.415 nan 8.290 nan 0.000 0.490 300 F N 1.235 121.186 119.950 0.001 0.000 2.881 300 F HA 0.535 5.061 4.527 -0.001 0.000 0.343 300 F C 1.638 177.400 175.800 -0.063 0.000 1.233 300 F CA 0.106 58.089 58.000 -0.029 0.000 1.262 300 F CB 1.078 40.061 39.000 -0.028 0.000 0.980 300 F HN 0.776 nan 8.300 nan 0.000 0.506 301 G N -0.216 108.605 108.800 0.036 0.000 2.217 301 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.246 301 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.246 301 G C 0.769 175.651 174.900 -0.029 0.000 0.990 301 G CA -0.227 44.864 45.100 -0.014 0.000 0.627 301 G HN 0.796 nan 8.290 nan 0.000 0.522 302 G N 0.000 108.804 108.800 0.006 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 45.101 45.100 0.002 0.000 0.502 302 G HN 0.000 nan 8.290 nan 0.000 0.925