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 1wr6_1_B DATA FIRST_RESID 215 DATA SEQUENCE LHTLEEVNNN VRLLSEXLLH YSQEDSSDGD RELXKELFDQ CENKRRTLFK DATA SEQUENCE LASETEDNDN SLGDILQASD NLSRVINSYK TIIEGQVING 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 215 L HA 0.000 nan 4.340 nan 0.000 0.249 215 L C 0.000 176.946 176.870 0.127 0.000 1.165 215 L CA 0.000 54.889 54.840 0.082 0.000 0.813 215 L CB 0.000 42.092 42.059 0.055 0.000 0.961 216 H N -0.385 118.676 119.070 -0.015 0.000 2.557 216 H HA 0.451 5.007 4.556 0.000 0.000 0.236 216 H C 0.738 176.055 175.328 -0.018 0.000 1.676 216 H CA 0.490 56.528 56.048 -0.017 0.000 1.197 216 H CB 0.040 29.794 29.762 -0.014 0.000 1.604 216 H HN 0.206 nan 8.280 nan 0.000 0.509 217 T N 1.390 115.942 114.554 -0.003 0.000 3.434 217 T HA -0.011 4.340 4.350 0.000 0.000 0.249 217 T C 1.692 176.356 174.700 -0.061 0.000 1.050 217 T CA -0.011 62.078 62.100 -0.019 0.000 0.952 217 T CB -0.277 68.578 68.868 -0.021 0.000 1.046 217 T HN 0.285 nan 8.240 nan 0.000 0.590 218 L N 1.283 122.440 121.223 -0.110 0.000 2.447 218 L HA -0.059 4.281 4.340 0.000 0.000 0.225 218 L C 2.440 179.267 176.870 -0.072 0.000 1.148 218 L CA 1.185 55.943 54.840 -0.135 0.000 0.808 218 L CB -0.563 41.369 42.059 -0.211 0.000 0.928 218 L HN 0.267 nan 8.230 nan 0.000 0.448 219 E N 0.123 120.300 120.200 -0.038 0.000 2.072 219 E HA -0.242 4.108 4.350 0.000 0.000 0.191 219 E C 2.112 178.697 176.600 -0.026 0.000 0.985 219 E CA 1.461 57.848 56.400 -0.021 0.000 0.801 219 E CB -0.079 29.618 29.700 -0.006 0.000 0.750 219 E HN 0.528 nan 8.360 nan 0.000 0.452 220 E N -0.392 119.789 120.200 -0.032 0.000 2.072 220 E HA -0.134 4.217 4.350 0.000 0.000 0.191 220 E C 2.010 178.584 176.600 -0.042 0.000 0.985 220 E CA 1.394 57.775 56.400 -0.032 0.000 0.801 220 E CB 0.124 29.804 29.700 -0.033 0.000 0.750 220 E HN 0.236 nan 8.360 nan 0.000 0.452 221 V N 1.579 121.457 119.914 -0.060 0.000 2.407 221 V HA -0.256 3.864 4.120 0.000 0.000 0.248 221 V C 2.254 178.314 176.094 -0.057 0.000 1.055 221 V CA 2.042 64.298 62.300 -0.072 0.000 1.049 221 V CB -0.837 30.925 31.823 -0.102 0.000 0.662 221 V HN 0.329 nan 8.190 nan 0.000 0.455 222 N N 0.707 119.378 118.700 -0.049 0.000 2.188 222 N HA -0.151 4.589 4.740 0.000 0.000 0.184 222 N C 1.595 177.094 175.510 -0.018 0.000 1.018 222 N CA 1.855 54.885 53.050 -0.033 0.000 0.858 222 N CB -0.343 38.128 38.487 -0.027 0.000 0.989 222 N HN 0.612 nan 8.380 nan 0.000 0.426 223 N N -0.612 118.078 118.700 -0.017 0.000 2.120 223 N HA -0.099 4.641 4.740 0.000 0.000 0.188 223 N C 1.086 176.594 175.510 -0.003 0.000 1.024 223 N CA 1.100 54.146 53.050 -0.007 0.000 0.852 223 N CB -0.157 38.326 38.487 -0.007 0.000 1.003 223 N HN 0.304 nan 8.380 nan 0.000 0.424 224 N N 0.410 119.103 118.700 -0.013 0.000 2.120 224 N HA -0.100 4.640 4.740 0.000 0.000 0.188 224 N C 1.709 177.221 175.510 0.003 0.000 1.024 224 N CA 0.748 53.792 53.050 -0.009 0.000 0.852 224 N CB -0.342 38.128 38.487 -0.028 0.000 1.003 224 N HN 0.000 nan 8.380 nan 0.000 0.424 225 V N 1.129 121.040 119.914 -0.006 0.000 2.287 225 V HA -0.226 3.894 4.120 0.000 0.000 0.248 225 V C 2.129 178.237 176.094 0.023 0.000 1.053 225 V CA 1.638 63.942 62.300 0.006 0.000 1.027 225 V CB -0.452 31.366 31.823 -0.007 0.000 0.646 225 V HN 0.310 nan 8.190 nan 0.000 0.447 226 R N -0.496 120.015 120.500 0.018 0.000 2.096 226 R HA -0.073 4.267 4.340 0.000 0.000 0.235 226 R C 2.332 178.656 176.300 0.040 0.000 1.127 226 R CA 1.265 57.381 56.100 0.027 0.000 0.968 226 R CB -0.384 29.928 30.300 0.020 0.000 0.861 226 R HN 0.414 nan 8.270 nan 0.000 0.440 227 L N 0.782 122.028 121.223 0.038 0.000 2.044 227 L HA -0.116 4.224 4.340 0.000 0.000 0.205 227 L C 2.344 179.255 176.870 0.069 0.000 1.075 227 L CA 1.088 55.958 54.840 0.050 0.000 0.747 227 L CB -0.192 41.890 42.059 0.039 0.000 0.903 227 L HN 0.289 nan 8.230 nan 0.000 0.435 228 L N -0.861 120.405 121.223 0.071 0.000 2.046 228 L HA -0.242 4.098 4.340 0.000 0.000 0.208 228 L C 2.593 179.523 176.870 0.100 0.000 1.077 228 L CA 1.454 56.354 54.840 0.100 0.000 0.747 228 L CB -0.100 42.026 42.059 0.112 0.000 0.896 228 L HN 0.291 nan 8.230 nan 0.000 0.432 229 S N -0.841 114.906 115.700 0.079 0.000 2.382 229 S HA -0.165 4.306 4.470 0.000 0.000 0.228 229 S C 0.957 175.601 174.600 0.074 0.000 1.027 229 S CA 0.654 58.894 58.200 0.067 0.000 0.991 229 S CB -0.169 63.061 63.200 0.049 0.000 0.823 229 S HN 0.453 nan 8.310 nan 0.000 0.469 233 L N 0.183 121.423 121.223 0.030 0.000 2.187 233 L HA -0.165 4.175 4.340 0.000 0.000 0.213 233 L C 1.442 178.169 176.870 -0.238 0.000 1.100 233 L CA 1.536 56.311 54.840 -0.107 0.000 0.765 233 L CB -0.184 41.776 42.059 -0.164 0.000 0.904 233 L HN 0.486 nan 8.230 nan 0.000 0.437 234 H N -2.372 116.742 119.070 0.074 0.000 2.520 234 H HA 0.045 4.601 4.556 0.000 0.000 0.284 234 H C -0.385 174.983 175.328 0.065 0.000 1.037 234 H CA -0.392 55.688 56.048 0.054 0.000 1.168 234 H CB 0.019 29.805 29.762 0.039 0.000 1.497 234 H HN 0.241 nan 8.280 nan 0.000 0.547 235 Y N 1.977 122.301 120.300 0.040 0.000 2.425 235 Y HA 0.155 4.705 4.550 -0.000 0.000 0.331 235 Y C 0.172 176.066 175.900 -0.010 0.000 1.157 235 Y CA 0.027 58.133 58.100 0.009 0.000 1.372 235 Y CB 0.815 39.257 38.460 -0.030 0.000 1.253 235 Y HN -0.062 nan 8.280 nan 0.000 0.536 236 S N 5.220 120.357 115.700 -0.938 0.000 2.594 236 S HA 0.217 4.688 4.470 0.000 0.000 0.296 236 S C 0.242 174.235 174.600 -1.011 0.000 1.124 236 S CA -0.881 56.901 58.200 -0.697 0.000 1.011 236 S CB 1.459 64.461 63.200 -0.330 0.000 1.016 236 S HN 0.888 nan 8.310 nan 0.000 0.485 237 Q N 2.790 122.242 119.800 -0.580 0.000 2.135 237 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 237 Q C -0.048 175.838 176.000 -0.189 0.000 0.981 237 Q CA 1.484 57.127 55.803 -0.265 0.000 0.856 237 Q CB -0.046 28.665 28.738 -0.045 0.000 0.902 237 Q HN 0.806 nan 8.270 nan 0.000 0.425 238 E N -0.214 119.879 120.200 -0.179 0.000 3.896 238 E HA 0.189 4.539 4.350 0.000 0.000 0.217 238 E C -0.346 176.182 176.600 -0.118 0.000 1.150 238 E CA -0.098 56.235 56.400 -0.112 0.000 1.338 238 E CB 0.696 30.353 29.700 -0.071 0.000 1.242 238 E HN 0.076 nan 8.360 nan 0.000 0.435 239 D N -0.372 119.933 120.400 -0.158 0.000 1.861 239 D HA -0.002 4.638 4.640 0.000 0.000 0.637 239 D C -0.012 176.216 176.300 -0.119 0.000 0.769 239 D CA 0.194 54.120 54.000 -0.122 0.000 1.136 239 D CB 0.586 41.312 40.800 -0.124 0.000 1.415 239 D HN 0.024 nan 8.370 nan 0.000 0.465 240 S N 1.044 116.629 115.700 -0.191 0.000 2.576 240 S HA 0.327 4.797 4.470 0.000 0.000 0.276 240 S C 0.591 175.176 174.600 -0.025 0.000 1.339 240 S CA -0.240 57.895 58.200 -0.109 0.000 1.039 240 S CB 1.433 64.541 63.200 -0.153 0.000 0.902 240 S HN 0.298 nan 8.310 nan 0.000 0.516 241 S N 1.886 117.594 115.700 0.013 0.000 2.655 241 S HA 0.257 4.727 4.470 0.000 0.000 0.265 241 S C 0.268 174.898 174.600 0.049 0.000 1.240 241 S CA -0.618 57.596 58.200 0.023 0.000 0.986 241 S CB 0.369 63.581 63.200 0.020 0.000 0.985 241 S HN 0.598 nan 8.310 nan 0.000 0.562 242 D N 1.021 121.445 120.400 0.040 0.000 2.149 242 D HA 0.079 4.719 4.640 0.000 0.000 0.201 242 D C 2.122 178.453 176.300 0.052 0.000 0.972 242 D CA 1.430 55.459 54.000 0.047 0.000 0.835 242 D CB -1.061 39.760 40.800 0.034 0.000 0.966 242 D HN 0.731 nan 8.370 nan 0.000 0.476 243 G N 0.958 109.784 108.800 0.043 0.000 2.418 243 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 243 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 243 G C 1.333 176.267 174.900 0.057 0.000 1.158 243 G CA 0.822 45.948 45.100 0.043 0.000 0.771 243 G HN 0.122 nan 8.290 nan 0.000 0.545 244 D N 0.525 120.966 120.400 0.068 0.000 2.084 244 D HA -0.046 4.594 4.640 0.000 0.000 0.196 244 D C 2.732 179.100 176.300 0.113 0.000 0.985 244 D CA 0.659 54.714 54.000 0.092 0.000 0.826 244 D CB -0.291 40.574 40.800 0.108 0.000 0.978 244 D HN 0.224 nan 8.370 nan 0.000 0.456 245 R N 0.665 121.238 120.500 0.121 0.000 2.103 245 R HA -0.146 4.195 4.340 0.000 0.000 0.242 245 R C 2.246 178.610 176.300 0.106 0.000 1.142 245 R CA 1.270 57.438 56.100 0.114 0.000 0.960 245 R CB -0.231 30.133 30.300 0.107 0.000 0.858 245 R HN 0.346 nan 8.270 nan 0.000 0.439 246 E N 0.722 120.974 120.200 0.087 0.000 2.077 246 E HA -0.166 4.184 4.350 0.000 0.000 0.193 246 E C 0.606 177.255 176.600 0.081 0.000 0.989 246 E CA 0.568 57.014 56.400 0.077 0.000 0.800 246 E CB 0.064 29.798 29.700 0.057 0.000 0.746 246 E HN -0.010 nan 8.360 nan 0.000 0.452 250 E N 1.261 121.503 120.200 0.070 0.000 2.051 250 E HA -0.141 4.209 4.350 0.000 0.000 0.192 250 E C 1.746 178.349 176.600 0.005 0.000 0.991 250 E CA 1.371 57.790 56.400 0.031 0.000 0.799 250 E CB 0.054 29.772 29.700 0.030 0.000 0.748 250 E HN -0.011 nan 8.360 nan 0.000 0.449 251 L N 0.226 121.465 121.223 0.027 0.000 2.046 251 L HA -0.152 4.188 4.340 0.000 0.000 0.208 251 L C 2.122 178.976 176.870 -0.027 0.000 1.077 251 L CA 1.420 56.266 54.840 0.009 0.000 0.747 251 L CB -0.722 41.366 42.059 0.048 0.000 0.896 251 L HN 0.140 nan 8.230 nan 0.000 0.432 252 F N 0.691 120.510 119.950 -0.219 0.000 2.126 252 F HA -0.247 4.280 4.527 -0.000 0.000 0.299 252 F C 2.220 177.852 175.800 -0.280 0.000 1.096 252 F CA 1.804 59.566 58.000 -0.397 0.000 1.255 252 F CB -0.378 38.009 39.000 -1.021 0.000 0.997 252 F HN 0.187 nan 8.300 nan 0.000 0.479 253 D N -0.121 120.088 120.400 -0.318 0.000 2.117 253 D HA -0.169 4.471 4.640 0.000 0.000 0.197 253 D C 2.252 178.384 176.300 -0.280 0.000 0.987 253 D CA 1.031 54.831 54.000 -0.333 0.000 0.829 253 D CB -0.430 40.296 40.800 -0.123 0.000 0.961 253 D HN 0.362 nan 8.370 nan 0.000 0.460 254 Q N 0.043 119.730 119.800 -0.189 0.000 2.079 254 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 254 Q C 2.492 178.385 176.000 -0.178 0.000 0.974 254 Q CA 0.555 56.271 55.803 -0.145 0.000 0.840 254 Q CB -0.685 27.999 28.738 -0.090 0.000 0.898 254 Q HN 0.337 nan 8.270 nan 0.000 0.430 255 C N 0.904 120.073 119.300 -0.218 0.000 2.429 255 C HA -0.112 4.349 4.460 0.000 0.000 0.277 255 C C 2.449 177.288 174.990 -0.250 0.000 1.262 255 C CA 0.557 59.449 59.018 -0.209 0.000 1.733 255 C CB -0.704 26.924 27.740 -0.187 0.000 2.010 255 C HN 0.540 nan 8.230 nan 0.000 0.483 256 E N 0.673 120.648 120.200 -0.375 0.000 2.150 256 E HA -0.143 4.207 4.350 0.000 0.000 0.193 256 E C 1.711 178.198 176.600 -0.189 0.000 0.985 256 E CA 0.797 57.007 56.400 -0.318 0.000 0.814 256 E CB -0.213 29.209 29.700 -0.463 0.000 0.752 256 E HN 0.659 nan 8.360 nan 0.000 0.466 257 N N 1.028 119.622 118.700 -0.176 0.000 2.173 257 N HA -0.079 4.662 4.740 0.000 0.000 0.184 257 N C 1.612 177.060 175.510 -0.103 0.000 1.025 257 N CA 0.862 53.844 53.050 -0.114 0.000 0.852 257 N CB -0.107 38.319 38.487 -0.101 0.000 0.998 257 N HN 0.090 nan 8.380 nan 0.000 0.427 258 K N 0.911 121.238 120.400 -0.122 0.000 2.147 258 K HA -0.081 4.240 4.320 0.000 0.000 0.205 258 K C 2.117 178.622 176.600 -0.158 0.000 1.049 258 K CA 0.736 56.949 56.287 -0.123 0.000 0.936 258 K CB 0.044 32.472 32.500 -0.120 0.000 0.722 258 K HN 0.130 nan 8.250 nan 0.000 0.446 259 R N 1.249 121.644 120.500 -0.176 0.000 2.066 259 R HA -0.083 4.257 4.340 0.000 0.000 0.232 259 R C 2.209 178.377 176.300 -0.219 0.000 1.131 259 R CA 1.294 57.237 56.100 -0.262 0.000 0.955 259 R CB -0.048 30.130 30.300 -0.204 0.000 0.851 259 R HN 0.027 nan 8.270 nan 0.000 0.432 260 R N -0.493 119.982 120.500 -0.042 0.000 2.117 260 R HA -0.115 4.225 4.340 0.000 0.000 0.243 260 R C 2.024 178.351 176.300 0.046 0.000 1.143 260 R CA 2.198 58.349 56.100 0.086 0.000 0.968 260 R CB -0.236 30.091 30.300 0.045 0.000 0.863 260 R HN 0.329 nan 8.270 nan 0.000 0.444 261 T N 1.059 115.592 114.554 -0.035 0.000 2.857 261 T HA -0.036 4.314 4.350 0.000 0.000 0.266 261 T C 1.758 176.423 174.700 -0.057 0.000 1.048 261 T CA 0.728 62.807 62.100 -0.036 0.000 1.139 261 T CB 0.004 68.839 68.868 -0.055 0.000 0.874 261 T HN 0.152 nan 8.240 nan 0.000 0.455 262 L N -0.229 120.906 121.223 -0.147 0.000 2.056 262 L HA -0.040 4.301 4.340 0.000 0.000 0.207 262 L C 2.305 179.098 176.870 -0.128 0.000 1.078 262 L CA 1.304 56.025 54.840 -0.197 0.000 0.749 262 L CB -0.563 41.293 42.059 -0.338 0.000 0.901 262 L HN 0.213 nan 8.230 nan 0.000 0.433 263 F N 0.611 120.542 119.950 -0.033 0.000 2.126 263 F HA -0.246 4.281 4.527 0.001 0.000 0.299 263 F C 2.633 178.421 175.800 -0.020 0.000 1.096 263 F CA 1.412 59.397 58.000 -0.025 0.000 1.255 263 F CB -0.671 38.314 39.000 -0.025 0.000 0.997 263 F HN 0.017 nan 8.300 nan 0.000 0.479 264 K N 0.568 121.062 120.400 0.157 0.000 2.063 264 K HA -0.180 4.140 4.320 0.000 0.000 0.208 264 K C 2.067 178.701 176.600 0.057 0.000 1.048 264 K CA 1.371 57.708 56.287 0.084 0.000 0.928 264 K CB -0.347 32.182 32.500 0.048 0.000 0.713 264 K HN 0.261 nan 8.250 nan 0.000 0.442 265 L N 0.385 121.629 121.223 0.036 0.000 2.083 265 L HA -0.144 4.197 4.340 0.000 0.000 0.209 265 L C 2.637 179.532 176.870 0.041 0.000 1.083 265 L CA 1.133 55.988 54.840 0.025 0.000 0.752 265 L CB -0.552 41.506 42.059 -0.001 0.000 0.899 265 L HN 0.277 nan 8.230 nan 0.000 0.433 266 A N 0.267 123.124 122.820 0.061 0.000 1.908 266 A HA -0.249 4.071 4.320 0.000 0.000 0.218 266 A C 2.553 180.178 177.584 0.068 0.000 1.181 266 A CA 2.105 54.188 52.037 0.077 0.000 0.627 266 A CB -0.786 18.295 19.000 0.135 0.000 0.818 266 A HN 0.517 nan 8.150 nan 0.000 0.445 267 S N 0.083 115.826 115.700 0.071 0.000 2.419 267 S HA -0.155 4.315 4.470 0.000 0.000 0.233 267 S C 1.271 175.891 174.600 0.033 0.000 1.016 267 S CA 1.426 59.653 58.200 0.046 0.000 0.974 267 S CB -0.461 62.764 63.200 0.042 0.000 0.786 267 S HN 0.679 nan 8.310 nan 0.000 0.492 268 E N 1.970 122.190 120.200 0.033 0.000 2.465 268 E HA 0.089 4.440 4.350 0.000 0.000 0.191 268 E C 0.330 176.945 176.600 0.025 0.000 1.053 268 E CA 0.263 56.678 56.400 0.025 0.000 0.869 268 E CB 0.200 29.914 29.700 0.023 0.000 0.977 268 E HN 0.769 nan 8.360 nan 0.000 0.483 269 T N -1.024 113.548 114.554 0.030 0.000 2.882 269 T HA 0.214 4.564 4.350 0.000 0.000 0.287 269 T C 0.380 175.092 174.700 0.021 0.000 1.014 269 T CA -0.845 61.273 62.100 0.028 0.000 1.049 269 T CB 1.844 70.733 68.868 0.035 0.000 1.001 269 T HN -0.161 nan 8.240 nan 0.000 0.525 270 E N 1.394 121.604 120.200 0.018 0.000 2.601 270 E HA 0.378 4.728 4.350 0.000 0.000 0.250 270 E C -0.716 175.892 176.600 0.013 0.000 1.099 270 E CA -0.699 55.709 56.400 0.013 0.000 0.968 270 E CB 0.429 30.135 29.700 0.010 0.000 1.290 270 E HN 0.724 nan 8.360 nan 0.000 0.505 271 D N 0.540 120.946 120.400 0.010 0.000 2.312 271 D HA 0.218 4.858 4.640 0.000 0.000 0.248 271 D C -0.001 176.304 176.300 0.008 0.000 1.086 271 D CA -0.242 53.764 54.000 0.009 0.000 0.948 271 D CB 0.324 41.128 40.800 0.007 0.000 1.162 271 D HN 0.285 nan 8.370 nan 0.000 0.446 272 N N 0.346 119.051 118.700 0.008 0.000 2.782 272 N HA -0.176 4.564 4.740 0.000 0.000 0.251 272 N C -1.079 174.434 175.510 0.006 0.000 1.101 272 N CA 0.565 53.619 53.050 0.006 0.000 0.764 272 N CB -0.841 37.648 38.487 0.003 0.000 1.122 272 N HN 0.553 nan 8.380 nan 0.000 0.561 273 D N 0.912 121.318 120.400 0.011 0.000 2.295 273 D HA 0.167 4.807 4.640 0.000 0.000 0.248 273 D C 0.715 177.024 176.300 0.015 0.000 1.154 273 D CA -0.185 53.823 54.000 0.013 0.000 0.857 273 D CB 0.420 41.232 40.800 0.021 0.000 1.117 273 D HN 0.070 nan 8.370 nan 0.000 0.468 274 N N 1.574 120.279 118.700 0.008 0.000 2.398 274 N HA -0.018 4.722 4.740 0.000 0.000 0.188 274 N C 0.770 176.292 175.510 0.020 0.000 1.122 274 N CA 0.087 53.142 53.050 0.008 0.000 0.866 274 N CB 0.625 39.108 38.487 -0.006 0.000 0.970 274 N HN 0.201 nan 8.380 nan 0.000 0.462 275 S N 0.503 116.225 115.700 0.037 0.000 2.502 275 S HA 0.082 4.552 4.470 0.000 0.000 0.215 275 S C 1.734 176.392 174.600 0.097 0.000 1.009 275 S CA -0.375 57.882 58.200 0.095 0.000 0.908 275 S CB 0.317 63.602 63.200 0.141 0.000 0.801 275 S HN 0.119 nan 8.310 nan 0.000 0.505 276 L N 3.118 124.378 121.223 0.061 0.000 2.013 276 L HA -0.039 4.301 4.340 0.000 0.000 0.212 276 L C 2.200 179.096 176.870 0.044 0.000 1.073 276 L CA 2.192 57.063 54.840 0.050 0.000 0.753 276 L CB -1.445 40.639 42.059 0.042 0.000 0.890 276 L HN 0.327 nan 8.230 nan 0.000 0.432 277 G N -1.401 107.424 108.800 0.041 0.000 2.450 277 G HA2 -0.276 3.684 3.960 0.000 0.000 0.220 277 G HA3 -0.276 3.684 3.960 0.000 0.000 0.220 277 G C 1.204 176.123 174.900 0.032 0.000 1.130 277 G CA 0.966 46.087 45.100 0.034 0.000 0.760 277 G HN 0.464 nan 8.290 nan 0.000 0.557 278 D N 0.453 120.884 120.400 0.051 0.000 2.120 278 D HA -0.001 4.639 4.640 0.000 0.000 0.202 278 D C 2.586 178.872 176.300 -0.023 0.000 0.972 278 D CA 0.241 54.269 54.000 0.046 0.000 0.837 278 D CB -0.207 40.689 40.800 0.160 0.000 0.989 278 D HN 0.349 nan 8.370 nan 0.000 0.469 279 I N 0.744 121.297 120.570 -0.029 0.000 2.163 279 I HA -0.239 3.931 4.170 0.000 0.000 0.243 279 I C 2.257 178.319 176.117 -0.091 0.000 1.085 279 I CA 0.896 62.144 61.300 -0.087 0.000 1.347 279 I CB -0.218 37.751 38.000 -0.051 0.000 1.044 279 I HN -0.024 nan 8.210 nan 0.000 0.408 280 L N 0.034 121.237 121.223 -0.033 0.000 2.201 280 L HA -0.206 4.135 4.340 0.000 0.000 0.212 280 L C 2.563 179.416 176.870 -0.029 0.000 1.105 280 L CA 0.847 55.679 54.840 -0.013 0.000 0.775 280 L CB -0.530 41.556 42.059 0.045 0.000 0.913 280 L HN 0.306 nan 8.230 nan 0.000 0.440 281 Q N 0.646 120.428 119.800 -0.029 0.000 2.083 281 Q HA -0.108 4.232 4.340 0.000 0.000 0.198 281 Q C 2.246 178.214 176.000 -0.054 0.000 0.969 281 Q CA 1.949 57.737 55.803 -0.026 0.000 0.838 281 Q CB -0.171 28.559 28.738 -0.013 0.000 0.900 281 Q HN 0.384 nan 8.270 nan 0.000 0.436 282 A N -0.007 122.761 122.820 -0.086 0.000 1.930 282 A HA -0.141 4.180 4.320 0.000 0.000 0.217 282 A C 2.248 179.742 177.584 -0.149 0.000 1.175 282 A CA 1.894 53.864 52.037 -0.113 0.000 0.627 282 A CB -0.969 17.944 19.000 -0.144 0.000 0.815 282 A HN 0.578 nan 8.150 nan 0.000 0.443 283 S N -0.267 115.308 115.700 -0.208 0.000 2.423 283 S HA -0.143 4.327 4.470 0.000 0.000 0.231 283 S C 1.267 175.770 174.600 -0.161 0.000 1.014 283 S CA 1.351 59.360 58.200 -0.319 0.000 0.965 283 S CB -0.354 62.454 63.200 -0.653 0.000 0.785 283 S HN 0.491 nan 8.310 nan 0.000 0.495 284 D N 1.863 122.218 120.400 -0.074 0.000 2.234 284 D HA 0.064 4.705 4.640 0.000 0.000 0.205 284 D C 1.602 177.893 176.300 -0.014 0.000 0.962 284 D CA 0.691 54.684 54.000 -0.013 0.000 0.855 284 D CB -0.473 40.332 40.800 0.009 0.000 0.951 284 D HN 0.631 nan 8.370 nan 0.000 0.500 285 N N -0.069 118.610 118.700 -0.034 0.000 2.300 285 N HA 0.019 4.759 4.740 0.000 0.000 0.179 285 N C 1.900 177.397 175.510 -0.022 0.000 1.016 285 N CA 0.219 53.256 53.050 -0.022 0.000 0.876 285 N CB 0.251 38.721 38.487 -0.028 0.000 0.979 285 N HN 0.063 nan 8.380 nan 0.000 0.432 286 L N 0.316 121.507 121.223 -0.054 0.000 2.056 286 L HA -0.089 4.251 4.340 0.000 0.000 0.207 286 L C 2.241 179.098 176.870 -0.022 0.000 1.078 286 L CA 0.883 55.687 54.840 -0.059 0.000 0.749 286 L CB -0.288 41.697 42.059 -0.122 0.000 0.901 286 L HN 0.132 nan 8.230 nan 0.000 0.433 287 S N -0.584 115.110 115.700 -0.010 0.000 2.368 287 S HA -0.206 4.264 4.470 0.000 0.000 0.225 287 S C 2.041 176.674 174.600 0.055 0.000 1.030 287 S CA 1.168 59.391 58.200 0.039 0.000 0.999 287 S CB -0.289 62.950 63.200 0.065 0.000 0.844 287 S HN 0.318 nan 8.310 nan 0.000 0.459 288 R N 0.606 121.130 120.500 0.040 0.000 2.091 288 R HA -0.069 4.271 4.340 0.000 0.000 0.238 288 R C 2.226 178.562 176.300 0.061 0.000 1.136 288 R CA 1.429 57.556 56.100 0.045 0.000 0.959 288 R CB -0.516 29.802 30.300 0.030 0.000 0.856 288 R HN 0.325 nan 8.270 nan 0.000 0.437 289 V N 0.688 120.641 119.914 0.065 0.000 2.591 289 V HA -0.116 4.004 4.120 0.000 0.000 0.249 289 V C 2.102 178.298 176.094 0.171 0.000 1.053 289 V CA 1.309 63.667 62.300 0.096 0.000 1.068 289 V CB -0.095 31.775 31.823 0.080 0.000 0.689 289 V HN 0.313 nan 8.190 nan 0.000 0.462 290 I N 0.532 121.206 120.570 0.173 0.000 2.226 290 I HA -0.265 3.906 4.170 0.000 0.000 0.245 290 I C 2.178 178.466 176.117 0.284 0.000 1.100 290 I CA 2.165 63.651 61.300 0.310 0.000 1.374 290 I CB -0.537 37.562 38.000 0.164 0.000 1.057 290 I HN 0.427 nan 8.210 nan 0.000 0.413 291 N N 0.002 118.800 118.700 0.164 0.000 2.223 291 N HA -0.142 4.598 4.740 0.000 0.000 0.185 291 N C 1.910 177.475 175.510 0.091 0.000 1.016 291 N CA 1.258 54.379 53.050 0.117 0.000 0.863 291 N CB 0.017 38.551 38.487 0.078 0.000 0.983 291 N HN 0.244 nan 8.380 nan 0.000 0.429 292 S N 0.366 116.123 115.700 0.094 0.000 2.345 292 S HA -0.156 4.314 4.470 0.000 0.000 0.220 292 S C 1.705 176.313 174.600 0.014 0.000 1.031 292 S CA 0.756 58.985 58.200 0.049 0.000 0.996 292 S CB -0.528 62.705 63.200 0.054 0.000 0.882 292 S HN 0.414 nan 8.310 nan 0.000 0.445 293 Y N 2.428 122.676 120.300 -0.086 0.000 2.165 293 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 293 Y C 2.182 177.889 175.900 -0.321 0.000 1.155 293 Y CA 1.638 59.587 58.100 -0.252 0.000 1.164 293 Y CB -0.159 38.089 38.460 -0.354 0.000 0.978 293 Y HN 0.102 nan 8.280 nan 0.000 0.513 294 K N -0.904 119.516 120.400 0.033 0.000 2.103 294 K HA -0.153 4.168 4.320 0.000 0.000 0.207 294 K C 1.941 178.493 176.600 -0.081 0.000 1.048 294 K CA 1.894 58.175 56.287 -0.010 0.000 0.930 294 K CB -0.210 32.343 32.500 0.088 0.000 0.716 294 K HN 0.318 nan 8.250 nan 0.000 0.444 295 T N 1.071 115.581 114.554 -0.074 0.000 2.814 295 T HA 0.050 4.400 4.350 0.000 0.000 0.254 295 T C 1.914 176.536 174.700 -0.129 0.000 1.037 295 T CA 0.705 62.761 62.100 -0.075 0.000 1.143 295 T CB -0.040 68.805 68.868 -0.037 0.000 0.866 295 T HN 0.077 nan 8.240 nan 0.000 0.431 296 I N 0.488 120.949 120.570 -0.181 0.000 2.226 296 I HA -0.075 4.095 4.170 0.000 0.000 0.245 296 I C 2.075 177.971 176.117 -0.370 0.000 1.100 296 I CA 1.473 62.636 61.300 -0.228 0.000 1.374 296 I CB -0.188 37.665 38.000 -0.244 0.000 1.057 296 I HN 0.210 nan 8.210 nan 0.000 0.413 297 I N -0.555 119.659 120.570 -0.593 0.000 3.339 297 I HA -0.057 4.113 4.170 0.000 0.000 0.285 297 I C 1.873 177.737 176.117 -0.421 0.000 1.201 297 I CA 0.621 61.504 61.300 -0.695 0.000 1.434 297 I CB 0.114 37.340 38.000 -1.291 0.000 1.152 297 I HN 0.099 nan 8.210 nan 0.000 0.443 298 E N 0.428 120.427 120.200 -0.335 0.000 2.452 298 E HA 0.101 4.451 4.350 0.000 0.000 0.197 298 E C 1.478 178.019 176.600 -0.097 0.000 1.022 298 E CA 0.534 56.836 56.400 -0.163 0.000 0.890 298 E CB 0.517 30.159 29.700 -0.096 0.000 0.918 298 E HN 0.497 nan 8.360 nan 0.000 0.496 299 G N 1.385 110.123 108.800 -0.104 0.000 2.267 299 G HA2 -0.358 3.602 3.960 0.000 0.000 0.257 299 G HA3 -0.358 3.602 3.960 0.000 0.000 0.257 299 G C 0.209 175.087 174.900 -0.037 0.000 0.998 299 G CA 0.190 45.254 45.100 -0.060 0.000 0.620 299 G HN 0.294 nan 8.290 nan 0.000 0.529 300 Q N 0.370 120.151 119.800 -0.031 0.000 2.315 300 Q HA 0.360 4.700 4.340 0.000 0.000 0.289 300 Q C 0.771 176.767 176.000 -0.006 0.000 1.044 300 Q CA 0.640 56.438 55.803 -0.008 0.000 0.920 300 Q CB 1.372 30.115 28.738 0.008 0.000 1.214 300 Q HN 0.921 nan 8.270 nan 0.000 0.392 301 V N 2.151 122.065 119.914 0.000 0.000 2.218 301 V HA 0.229 4.349 4.120 0.000 0.000 0.261 301 V C 0.321 176.421 176.094 0.009 0.000 1.142 301 V CA -1.074 61.227 62.300 0.002 0.000 0.965 301 V CB -0.447 31.376 31.823 0.000 0.000 1.190 301 V HN 0.604 nan 8.190 nan 0.000 0.478 302 I N 3.257 123.836 120.570 0.015 0.000 2.775 302 I HA 0.293 4.463 4.170 0.000 0.000 0.290 302 I C 0.624 176.752 176.117 0.018 0.000 1.203 302 I CA 1.091 62.404 61.300 0.022 0.000 1.433 302 I CB 0.274 38.294 38.000 0.033 0.000 1.354 302 I HN 0.908 nan 8.210 nan 0.000 0.579 303 N N 3.388 122.098 118.700 0.018 0.000 2.126 303 N HA 0.075 4.815 4.740 0.000 0.000 0.308 303 N C 0.113 175.631 175.510 0.014 0.000 1.133 303 N CA 0.410 53.469 53.050 0.015 0.000 0.712 303 N CB 0.440 38.934 38.487 0.011 0.000 1.868 303 N HN 1.026 nan 8.380 nan 0.000 0.741 304 G N 0.000 108.808 108.800 0.014 0.000 5.446 304 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 304 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 304 G CA 0.000 45.107 45.100 0.012 0.000 0.502 304 G HN 0.000 nan 8.290 nan 0.000 0.925