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 2p22_1_A DATA FIRST_RESID 218 DATA SEQUENCE PTNHHEMLQN LQTVVNELYR EDVDYVADKI LTRQTVMQES IARFHEIIAI DATA SEQUENCE DKNHLRAVEQ AIEQTMHSLN AQIDVLTANR AKVQQFSSTS HVDDEDVNSI DATA SEQUENCE AVAKTDGLNQ LYNLVAQDYA LTDTIECLSR MLHRGTIPLD TFVKQGRELA DATA SEQUENCE RQQFLVRWHI QRITSPLS 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 218 P HA 0.000 nan 4.420 nan 0.000 0.216 218 P C 0.000 177.383 177.300 0.138 0.000 1.155 218 P CA 0.000 63.140 63.100 0.067 0.000 0.800 218 P CB 0.000 31.746 31.700 0.076 0.000 0.726 219 T N 0.148 114.757 114.554 0.092 0.000 2.718 219 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 219 T C 1.534 176.319 174.700 0.140 0.000 1.033 219 T CA 2.269 64.447 62.100 0.130 0.000 1.151 219 T CB -0.122 68.790 68.868 0.074 0.000 0.853 219 T HN 0.661 nan 8.240 nan 0.000 0.466 220 N N -0.168 118.599 118.700 0.112 0.000 2.022 220 N HA -0.205 4.535 4.740 -0.000 0.000 0.195 220 N C 2.006 177.582 175.510 0.110 0.000 1.063 220 N CA 1.159 54.265 53.050 0.093 0.000 0.851 220 N CB -0.269 38.267 38.487 0.083 0.000 1.050 220 N HN 0.420 nan 8.380 nan 0.000 0.425 221 H N -0.521 118.581 119.070 0.053 0.000 2.460 221 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 221 H C 1.869 177.241 175.328 0.073 0.000 1.103 221 H CA 1.977 58.055 56.048 0.050 0.000 1.292 221 H CB -0.199 29.591 29.762 0.047 0.000 1.376 221 H HN 0.471 nan 8.280 nan 0.000 0.531 222 H N 0.461 119.586 119.070 0.092 0.000 2.372 222 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 222 H C 2.463 177.780 175.328 -0.018 0.000 1.065 222 H CA 1.754 57.830 56.048 0.048 0.000 1.364 222 H CB -0.029 29.772 29.762 0.064 0.000 1.406 222 H HN 0.468 nan 8.280 nan 0.000 0.521 223 E N -0.603 119.578 120.200 -0.031 0.000 2.150 223 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 223 E C 1.674 178.200 176.600 -0.124 0.000 0.985 223 E CA 0.944 57.288 56.400 -0.093 0.000 0.814 223 E CB 0.126 29.821 29.700 -0.009 0.000 0.752 223 E HN 0.380 nan 8.360 nan 0.000 0.466 224 M N 0.203 119.728 119.600 -0.125 0.000 2.099 224 M HA -0.127 4.353 4.480 -0.000 0.000 0.262 224 M C 2.274 178.470 176.300 -0.174 0.000 1.067 224 M CA 0.895 56.113 55.300 -0.138 0.000 1.124 224 M CB -0.897 31.611 32.600 -0.153 0.000 1.353 224 M HN 0.225 nan 8.290 nan 0.000 0.410 225 L N 0.515 121.593 121.223 -0.242 0.000 2.131 225 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 225 L C 2.539 179.295 176.870 -0.190 0.000 1.092 225 L CA 1.749 56.459 54.840 -0.217 0.000 0.759 225 L CB -0.979 40.948 42.059 -0.221 0.000 0.903 225 L HN 0.440 nan 8.230 nan 0.000 0.435 226 Q N -1.068 118.586 119.800 -0.243 0.000 2.079 226 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 226 Q C 1.867 177.795 176.000 -0.121 0.000 0.974 226 Q CA 1.356 57.034 55.803 -0.208 0.000 0.840 226 Q CB 0.080 28.670 28.738 -0.248 0.000 0.898 226 Q HN 0.494 nan 8.270 nan 0.000 0.430 227 N N 0.609 119.246 118.700 -0.106 0.000 2.166 227 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 227 N C 1.669 177.143 175.510 -0.060 0.000 1.019 227 N CA 0.655 53.664 53.050 -0.070 0.000 0.856 227 N CB -0.236 38.214 38.487 -0.061 0.000 0.993 227 N HN 0.205 nan 8.380 nan 0.000 0.426 228 L N 1.448 122.628 121.223 -0.073 0.000 2.083 228 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 228 L C 2.293 179.136 176.870 -0.045 0.000 1.083 228 L CA 1.625 56.430 54.840 -0.058 0.000 0.752 228 L CB -0.706 41.311 42.059 -0.070 0.000 0.899 228 L HN 0.076 nan 8.230 nan 0.000 0.433 229 Q N -1.078 118.688 119.800 -0.055 0.000 2.046 229 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 229 Q C 2.064 178.049 176.000 -0.025 0.000 0.975 229 Q CA 2.609 58.386 55.803 -0.043 0.000 0.836 229 Q CB -0.510 28.195 28.738 -0.055 0.000 0.896 229 Q HN 0.527 nan 8.270 nan 0.000 0.428 230 T N -0.098 114.440 114.554 -0.027 0.000 2.708 230 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 230 T C 1.846 176.546 174.700 0.001 0.000 1.037 230 T CA 1.577 63.671 62.100 -0.011 0.000 1.146 230 T CB -0.534 68.324 68.868 -0.016 0.000 0.865 230 T HN 0.120 nan 8.240 nan 0.000 0.435 231 V N 1.165 121.075 119.914 -0.007 0.000 2.287 231 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 231 V C 2.674 178.778 176.094 0.016 0.000 1.053 231 V CA 1.350 63.651 62.300 0.001 0.000 1.027 231 V CB -0.885 30.933 31.823 -0.008 0.000 0.646 231 V HN 0.291 nan 8.190 nan 0.000 0.447 232 V N 0.632 120.553 119.914 0.012 0.000 2.343 232 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 232 V C 2.359 178.493 176.094 0.067 0.000 1.051 232 V CA 2.146 64.463 62.300 0.028 0.000 1.036 232 V CB -0.746 31.078 31.823 0.002 0.000 0.654 232 V HN 0.587 nan 8.190 nan 0.000 0.451 233 N N -0.124 118.608 118.700 0.054 0.000 2.188 233 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 233 N C 1.877 177.475 175.510 0.147 0.000 1.018 233 N CA 1.274 54.386 53.050 0.103 0.000 0.858 233 N CB -0.270 38.254 38.487 0.060 0.000 0.989 233 N HN 0.479 nan 8.380 nan 0.000 0.426 234 E N 0.758 121.007 120.200 0.081 0.000 2.072 234 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 234 E C 1.725 178.357 176.600 0.055 0.000 0.982 234 E CA 0.408 56.843 56.400 0.058 0.000 0.803 234 E CB -0.365 29.353 29.700 0.030 0.000 0.755 234 E HN 0.064 nan 8.360 nan 0.000 0.453 235 L N 0.219 121.480 121.223 0.063 0.000 2.083 235 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 235 L C 2.147 179.060 176.870 0.073 0.000 1.083 235 L CA 1.641 56.512 54.840 0.051 0.000 0.752 235 L CB -1.103 40.984 42.059 0.047 0.000 0.899 235 L HN 0.322 nan 8.230 nan 0.000 0.433 236 Y N 0.108 120.410 120.300 0.003 0.000 2.163 236 Y HA -0.247 4.303 4.550 -0.000 0.000 0.288 236 Y C 2.860 178.768 175.900 0.015 0.000 1.136 236 Y CA 1.920 60.024 58.100 0.008 0.000 1.147 236 Y CB -0.267 38.196 38.460 0.005 0.000 0.987 236 Y HN 0.080 nan 8.280 nan 0.000 0.509 237 R N 0.494 120.899 120.500 -0.157 0.000 2.083 237 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 237 R C 2.206 178.398 176.300 -0.180 0.000 1.137 237 R CA 2.253 58.221 56.100 -0.221 0.000 0.951 237 R CB -0.243 30.033 30.300 -0.040 0.000 0.851 237 R HN 0.529 nan 8.270 nan 0.000 0.434 238 E N -0.352 119.795 120.200 -0.087 0.000 2.118 238 E HA -0.235 4.115 4.350 -0.000 0.000 0.195 238 E C 1.558 178.133 176.600 -0.042 0.000 0.992 238 E CA 1.532 57.905 56.400 -0.044 0.000 0.804 238 E CB -0.122 29.566 29.700 -0.019 0.000 0.741 238 E HN 0.426 nan 8.360 nan 0.000 0.458 239 D N 0.031 120.379 120.400 -0.087 0.000 2.117 239 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 239 D C 1.897 178.153 176.300 -0.074 0.000 0.982 239 D CA 0.930 54.898 54.000 -0.053 0.000 0.828 239 D CB 0.216 40.987 40.800 -0.049 0.000 0.967 239 D HN -0.050 nan 8.370 nan 0.000 0.464 240 V N 0.742 120.512 119.914 -0.241 0.000 2.343 240 V HA -0.207 3.913 4.120 -0.000 0.000 0.247 240 V C 1.884 177.914 176.094 -0.106 0.000 1.051 240 V CA 1.881 64.051 62.300 -0.216 0.000 1.036 240 V CB -0.619 30.979 31.823 -0.376 0.000 0.654 240 V HN 0.203 nan 8.190 nan 0.000 0.451 241 D N -0.833 119.514 120.400 -0.088 0.000 2.104 241 D HA -0.218 4.421 4.640 -0.000 0.000 0.194 241 D C 1.953 178.245 176.300 -0.013 0.000 0.994 241 D CA 1.728 55.703 54.000 -0.042 0.000 0.830 241 D CB -0.368 40.419 40.800 -0.021 0.000 0.959 241 D HN 0.567 nan 8.370 nan 0.000 0.452 242 Y N 1.274 121.535 120.300 -0.064 0.000 2.145 242 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 242 Y C 2.244 178.121 175.900 -0.039 0.000 1.145 242 Y CA 1.084 59.157 58.100 -0.044 0.000 1.148 242 Y CB -0.347 38.090 38.460 -0.039 0.000 0.981 242 Y HN -0.196 nan 8.280 nan 0.000 0.507 243 V N 0.302 120.207 119.914 -0.015 0.000 2.295 243 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 243 V C 2.619 178.632 176.094 -0.134 0.000 1.049 243 V CA 1.929 64.190 62.300 -0.065 0.000 1.024 243 V CB -1.531 30.300 31.823 0.014 0.000 0.648 243 V HN 0.556 nan 8.190 nan 0.000 0.447 244 A N -0.491 122.264 122.820 -0.108 0.000 2.067 244 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 244 A C 1.825 179.334 177.584 -0.125 0.000 1.158 244 A CA 2.009 53.988 52.037 -0.096 0.000 0.661 244 A CB -0.424 18.534 19.000 -0.071 0.000 0.801 244 A HN 0.583 nan 8.150 nan 0.000 0.452 245 D N -1.196 119.092 120.400 -0.187 0.000 2.324 245 D HA 0.052 4.692 4.640 -0.000 0.000 0.212 245 D C 1.726 177.880 176.300 -0.243 0.000 0.984 245 D CA 0.764 54.651 54.000 -0.188 0.000 0.885 245 D CB 0.187 40.884 40.800 -0.172 0.000 0.996 245 D HN 0.199 nan 8.370 nan 0.000 0.505 246 K N -0.407 119.750 120.400 -0.405 0.000 2.380 246 K HA 0.326 4.645 4.320 -0.000 0.000 0.198 246 K C 1.334 177.788 176.600 -0.244 0.000 1.070 246 K CA 0.162 56.220 56.287 -0.383 0.000 1.040 246 K CB 1.619 33.694 32.500 -0.708 0.000 0.903 246 K HN 0.212 nan 8.250 nan 0.000 0.549 247 I N -0.367 120.076 120.570 -0.211 0.000 3.518 247 I HA -0.044 4.126 4.170 -0.000 0.000 0.260 247 I C 1.354 177.429 176.117 -0.069 0.000 1.148 247 I CA 0.015 61.254 61.300 -0.102 0.000 1.440 247 I CB -0.079 37.885 38.000 -0.060 0.000 1.485 247 I HN -0.171 nan 8.210 nan 0.000 0.456 248 L N 1.134 122.315 121.223 -0.070 0.000 2.351 248 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 248 L C 2.365 179.209 176.870 -0.044 0.000 1.127 248 L CA 1.896 56.708 54.840 -0.046 0.000 0.786 248 L CB -1.376 40.658 42.059 -0.042 0.000 0.914 248 L HN 0.247 nan 8.230 nan 0.000 0.443 249 T N -1.689 112.830 114.554 -0.059 0.000 2.942 249 T HA -0.076 4.273 4.350 -0.000 0.000 0.265 249 T C 1.968 176.647 174.700 -0.035 0.000 1.062 249 T CA 0.437 62.508 62.100 -0.048 0.000 1.139 249 T CB -0.052 68.779 68.868 -0.061 0.000 0.883 249 T HN 0.162 nan 8.240 nan 0.000 0.468 250 R N 1.722 122.201 120.500 -0.035 0.000 2.261 250 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 250 R C 2.287 178.580 176.300 -0.011 0.000 1.141 250 R CA 1.156 57.243 56.100 -0.022 0.000 1.001 250 R CB -0.438 29.850 30.300 -0.019 0.000 0.866 250 R HN 0.709 nan 8.270 nan 0.000 0.468 251 Q N -1.445 118.348 119.800 -0.012 0.000 2.408 251 Q HA 0.090 4.429 4.340 -0.000 0.000 0.205 251 Q C 1.325 177.323 176.000 -0.004 0.000 0.919 251 Q CA 0.741 56.542 55.803 -0.004 0.000 0.932 251 Q CB -0.131 28.605 28.738 -0.003 0.000 1.058 251 Q HN -0.096 nan 8.270 nan 0.000 0.517 252 T N 1.339 115.888 114.554 -0.010 0.000 2.564 252 T HA -0.208 4.142 4.350 -0.000 0.000 0.264 252 T C 1.285 175.982 174.700 -0.006 0.000 1.100 252 T CA 2.452 64.546 62.100 -0.010 0.000 1.171 252 T CB -0.381 68.478 68.868 -0.015 0.000 0.863 252 T HN 0.481 nan 8.240 nan 0.000 0.430 253 V N -1.260 118.650 119.914 -0.006 0.000 2.887 253 V HA 0.543 4.662 4.120 -0.000 0.000 0.370 253 V C 1.158 177.254 176.094 0.004 0.000 1.322 253 V CA -0.225 62.072 62.300 -0.005 0.000 1.267 253 V CB 0.062 31.877 31.823 -0.013 0.000 1.344 253 V HN 0.199 nan 8.190 nan 0.000 0.573 254 M N 0.441 120.047 119.600 0.010 0.000 2.388 254 M HA 0.071 4.551 4.480 -0.000 0.000 0.265 254 M C 1.947 178.265 176.300 0.031 0.000 1.088 254 M CA 1.774 57.088 55.300 0.022 0.000 1.134 254 M CB -0.191 32.420 32.600 0.017 0.000 1.384 254 M HN 0.599 nan 8.290 nan 0.000 0.447 255 Q N -0.233 119.581 119.800 0.024 0.000 2.062 255 Q HA -0.219 4.121 4.340 -0.000 0.000 0.196 255 Q C 1.939 177.958 176.000 0.030 0.000 0.967 255 Q CA 1.758 57.581 55.803 0.033 0.000 0.832 255 Q CB -0.224 28.532 28.738 0.029 0.000 0.899 255 Q HN 0.684 nan 8.270 nan 0.000 0.442 256 E N 0.077 120.284 120.200 0.011 0.000 2.097 256 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 256 E C 1.972 178.554 176.600 -0.030 0.000 1.000 256 E CA 1.583 57.977 56.400 -0.009 0.000 0.804 256 E CB -0.246 29.440 29.700 -0.023 0.000 0.740 256 E HN 0.282 nan 8.360 nan 0.000 0.454 257 S N -0.014 115.675 115.700 -0.017 0.000 2.365 257 S HA -0.200 4.270 4.470 -0.000 0.000 0.221 257 S C 2.004 176.645 174.600 0.068 0.000 1.037 257 S CA 1.721 59.908 58.200 -0.023 0.000 1.060 257 S CB -0.447 62.804 63.200 0.086 0.000 0.974 257 S HN 0.414 nan 8.310 nan 0.000 0.427 258 I N 1.728 122.377 120.570 0.131 0.000 2.248 258 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 258 I C 2.781 178.914 176.117 0.027 0.000 1.107 258 I CA 1.143 62.502 61.300 0.097 0.000 1.373 258 I CB -0.666 37.343 38.000 0.015 0.000 1.055 258 I HN 0.431 nan 8.210 nan 0.000 0.418 259 A N 0.830 123.691 122.820 0.068 0.000 1.865 259 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 259 A C 2.405 180.019 177.584 0.050 0.000 1.191 259 A CA 1.433 53.533 52.037 0.105 0.000 0.623 259 A CB -0.532 18.504 19.000 0.060 0.000 0.826 259 A HN 0.231 nan 8.150 nan 0.000 0.444 260 R N -1.116 119.344 120.500 -0.067 0.000 2.096 260 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 260 R C 1.925 178.131 176.300 -0.157 0.000 1.139 260 R CA 1.748 57.745 56.100 -0.171 0.000 0.952 260 R CB -1.129 28.961 30.300 -0.351 0.000 0.854 260 R HN 0.677 nan 8.270 nan 0.000 0.436 261 F N -0.525 119.391 119.950 -0.057 0.000 2.134 261 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 261 F C 2.452 178.227 175.800 -0.043 0.000 1.097 261 F CA 1.400 59.352 58.000 -0.079 0.000 1.264 261 F CB -0.451 38.464 39.000 -0.143 0.000 1.001 261 F HN 0.273 nan 8.300 nan 0.000 0.479 262 H N -1.016 118.157 119.070 0.171 0.000 2.352 262 H HA -0.210 4.346 4.556 -0.000 0.000 0.299 262 H C 2.123 177.481 175.328 0.051 0.000 1.097 262 H CA 1.410 57.512 56.048 0.089 0.000 1.311 262 H CB -0.019 29.780 29.762 0.062 0.000 1.377 262 H HN 0.198 nan 8.280 nan 0.000 0.504 263 E N 0.933 121.228 120.200 0.159 0.000 2.051 263 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 263 E C 2.000 178.626 176.600 0.044 0.000 0.991 263 E CA 1.289 57.731 56.400 0.070 0.000 0.799 263 E CB -0.171 29.544 29.700 0.024 0.000 0.748 263 E HN 0.453 nan 8.360 nan 0.000 0.449 264 I N 1.131 121.727 120.570 0.044 0.000 2.142 264 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 264 I C 2.476 178.610 176.117 0.028 0.000 1.078 264 I CA 1.534 62.848 61.300 0.023 0.000 1.343 264 I CB -0.655 37.375 38.000 0.050 0.000 1.046 264 I HN 0.263 nan 8.210 nan 0.000 0.405 265 I N 0.465 121.079 120.570 0.074 0.000 2.194 265 I HA -0.274 3.896 4.170 -0.000 0.000 0.246 265 I C 2.815 178.957 176.117 0.041 0.000 1.093 265 I CA 1.660 62.996 61.300 0.061 0.000 1.355 265 I CB -1.051 37.004 38.000 0.091 0.000 1.046 265 I HN 0.117 nan 8.210 nan 0.000 0.413 266 A N 2.151 125.001 122.820 0.051 0.000 1.865 266 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 266 A C 2.377 179.972 177.584 0.018 0.000 1.191 266 A CA 2.220 54.279 52.037 0.036 0.000 0.623 266 A CB -1.045 17.976 19.000 0.036 0.000 0.826 266 A HN 0.513 nan 8.150 nan 0.000 0.444 267 I N -0.095 120.466 120.570 -0.015 0.000 2.127 267 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 267 I C 2.098 178.133 176.117 -0.136 0.000 1.075 267 I CA 1.923 63.173 61.300 -0.084 0.000 1.334 267 I CB -0.738 37.162 38.000 -0.167 0.000 1.040 267 I HN 0.268 nan 8.210 nan 0.000 0.405 268 D N 0.764 121.092 120.400 -0.119 0.000 2.116 268 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 268 D C 2.083 178.396 176.300 0.022 0.000 0.998 268 D CA 1.287 55.244 54.000 -0.072 0.000 0.836 268 D CB -0.211 40.570 40.800 -0.031 0.000 0.951 268 D HN 0.219 nan 8.370 nan 0.000 0.449 269 K N 0.242 120.658 120.400 0.028 0.000 2.001 269 K HA -0.175 4.145 4.320 -0.000 0.000 0.214 269 K C 1.833 178.474 176.600 0.069 0.000 1.050 269 K CA 1.408 57.722 56.287 0.044 0.000 0.934 269 K CB 0.064 32.586 32.500 0.036 0.000 0.718 269 K HN 0.029 nan 8.250 nan 0.000 0.443 270 N N 0.113 118.866 118.700 0.088 0.000 2.043 270 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 270 N C 1.803 177.411 175.510 0.163 0.000 1.037 270 N CA 1.523 54.643 53.050 0.116 0.000 0.851 270 N CB -0.707 37.863 38.487 0.139 0.000 1.027 270 N HN 0.320 nan 8.380 nan 0.000 0.422 271 H N 0.981 120.058 119.070 0.012 0.000 2.353 271 H HA -0.017 4.539 4.556 -0.000 0.000 0.298 271 H C 2.026 177.360 175.328 0.010 0.000 1.103 271 H CA 0.663 56.717 56.048 0.010 0.000 1.293 271 H CB -0.422 29.347 29.762 0.012 0.000 1.372 271 H HN 0.080 nan 8.280 nan 0.000 0.501 272 L N 0.265 121.577 121.223 0.149 0.000 2.042 272 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 272 L C 2.316 179.216 176.870 0.051 0.000 1.076 272 L CA 1.573 56.461 54.840 0.080 0.000 0.749 272 L CB -0.583 41.512 42.059 0.059 0.000 0.893 272 L HN 0.264 nan 8.230 nan 0.000 0.432 273 R N -0.502 120.026 120.500 0.048 0.000 2.075 273 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 273 R C 2.155 178.463 176.300 0.014 0.000 1.126 273 R CA 1.262 57.378 56.100 0.027 0.000 0.963 273 R CB -0.778 29.538 30.300 0.026 0.000 0.858 273 R HN 0.351 nan 8.270 nan 0.000 0.435 274 A N 1.157 123.983 122.820 0.009 0.000 1.851 274 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 274 A C 2.359 179.933 177.584 -0.017 0.000 1.195 274 A CA 2.433 54.459 52.037 -0.018 0.000 0.622 274 A CB -1.039 17.924 19.000 -0.062 0.000 0.831 274 A HN 0.202 nan 8.150 nan 0.000 0.444 275 V N -1.366 118.541 119.914 -0.011 0.000 2.469 275 V HA -0.251 3.868 4.120 -0.000 0.000 0.251 275 V C 2.246 178.342 176.094 0.004 0.000 1.064 275 V CA 2.797 65.094 62.300 -0.004 0.000 1.066 275 V CB -1.129 30.700 31.823 0.009 0.000 0.667 275 V HN 0.594 nan 8.190 nan 0.000 0.461 276 E N 1.014 121.220 120.200 0.009 0.000 2.033 276 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 276 E C 2.276 178.879 176.600 0.004 0.000 1.011 276 E CA 2.305 58.711 56.400 0.009 0.000 0.815 276 E CB -0.480 29.227 29.700 0.012 0.000 0.755 276 E HN 0.723 nan 8.360 nan 0.000 0.451 277 Q N 0.052 119.852 119.800 0.000 0.000 2.046 277 Q HA -0.031 4.308 4.340 -0.000 0.000 0.200 277 Q C 2.331 178.330 176.000 -0.003 0.000 0.975 277 Q CA 1.447 57.248 55.803 -0.004 0.000 0.836 277 Q CB -0.858 27.876 28.738 -0.007 0.000 0.896 277 Q HN 0.409 nan 8.270 nan 0.000 0.428 278 A N 1.410 124.227 122.820 -0.005 0.000 1.903 278 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 278 A C 2.205 179.791 177.584 0.003 0.000 1.191 278 A CA 1.638 53.672 52.037 -0.005 0.000 0.638 278 A CB -0.841 18.151 19.000 -0.013 0.000 0.823 278 A HN 0.338 nan 8.150 nan 0.000 0.451 279 I N -0.992 119.581 120.570 0.005 0.000 2.353 279 I HA -0.202 3.967 4.170 -0.000 0.000 0.248 279 I C 2.517 178.645 176.117 0.018 0.000 1.119 279 I CA 1.299 62.606 61.300 0.011 0.000 1.417 279 I CB -0.410 37.597 38.000 0.011 0.000 1.078 279 I HN 0.439 nan 8.210 nan 0.000 0.421 280 E N 0.445 120.654 120.200 0.015 0.000 2.047 280 E HA -0.290 4.060 4.350 -0.000 0.000 0.191 280 E C 2.158 178.779 176.600 0.035 0.000 0.987 280 E CA 1.148 57.561 56.400 0.021 0.000 0.799 280 E CB -0.098 29.605 29.700 0.005 0.000 0.752 280 E HN 0.469 nan 8.360 nan 0.000 0.449 281 Q N 0.218 120.031 119.800 0.022 0.000 2.084 281 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 281 Q C 1.998 178.034 176.000 0.060 0.000 0.978 281 Q CA 1.682 57.506 55.803 0.035 0.000 0.844 281 Q CB 0.072 28.818 28.738 0.014 0.000 0.898 281 Q HN 0.157 nan 8.270 nan 0.000 0.426 282 T N 0.699 115.275 114.554 0.038 0.000 2.881 282 T HA -0.108 4.241 4.350 -0.000 0.000 0.270 282 T C 1.663 176.387 174.700 0.040 0.000 1.068 282 T CA 1.108 63.228 62.100 0.032 0.000 1.131 282 T CB -0.060 68.819 68.868 0.017 0.000 0.871 282 T HN 0.312 nan 8.240 nan 0.000 0.479 283 M N -0.221 119.410 119.600 0.052 0.000 2.200 283 M HA -0.057 4.423 4.480 -0.000 0.000 0.265 283 M C 2.216 178.556 176.300 0.066 0.000 1.066 283 M CA 1.387 56.717 55.300 0.050 0.000 1.127 283 M CB -0.347 32.285 32.600 0.053 0.000 1.379 283 M HN 0.243 nan 8.290 nan 0.000 0.420 284 H N -0.093 118.976 119.070 -0.002 0.000 2.457 284 H HA -0.011 4.545 4.556 -0.000 0.000 0.294 284 H C 2.042 177.368 175.328 -0.003 0.000 1.064 284 H CA 1.609 57.656 56.048 -0.002 0.000 1.330 284 H CB 0.214 29.975 29.762 -0.002 0.000 1.395 284 H HN 0.199 nan 8.280 nan 0.000 0.541 285 S N -0.557 115.177 115.700 0.057 0.000 2.406 285 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 285 S C 2.121 176.705 174.600 -0.025 0.000 1.020 285 S CA 0.796 59.003 58.200 0.012 0.000 0.965 285 S CB 0.015 63.230 63.200 0.025 0.000 0.798 285 S HN 0.339 nan 8.310 nan 0.000 0.488 286 L N 1.995 123.204 121.223 -0.023 0.000 2.049 286 L HA -0.078 4.262 4.340 -0.000 0.000 0.203 286 L C 2.084 178.920 176.870 -0.056 0.000 1.074 286 L CA 1.316 56.138 54.840 -0.030 0.000 0.749 286 L CB -0.853 41.197 42.059 -0.015 0.000 0.907 286 L HN 0.382 nan 8.230 nan 0.000 0.439 287 N N 0.541 119.191 118.700 -0.084 0.000 2.573 287 N HA -0.112 4.628 4.740 -0.000 0.000 0.187 287 N C 1.207 176.631 175.510 -0.144 0.000 1.107 287 N CA 1.186 54.171 53.050 -0.109 0.000 0.918 287 N CB -0.053 38.357 38.487 -0.127 0.000 0.966 287 N HN 0.275 nan 8.380 nan 0.000 0.448 288 A N -0.274 122.456 122.820 -0.150 0.000 2.013 288 A HA 0.120 4.440 4.320 -0.000 0.000 0.204 288 A C 2.048 179.590 177.584 -0.069 0.000 1.262 288 A CA 0.289 52.248 52.037 -0.130 0.000 0.800 288 A CB -0.356 18.557 19.000 -0.145 0.000 0.909 288 A HN 0.255 nan 8.150 nan 0.000 0.472 289 Q N 0.657 120.425 119.800 -0.054 0.000 2.364 289 Q HA -0.046 4.294 4.340 -0.000 0.000 0.207 289 Q C 1.606 177.587 176.000 -0.031 0.000 0.970 289 Q CA 1.629 57.411 55.803 -0.033 0.000 0.888 289 Q CB -0.651 28.072 28.738 -0.024 0.000 0.951 289 Q HN 0.836 nan 8.270 nan 0.000 0.469 290 I N -3.617 116.930 120.570 -0.037 0.000 2.852 290 I HA 0.010 4.180 4.170 -0.000 0.000 0.264 290 I C 0.920 177.020 176.117 -0.029 0.000 1.179 290 I CA 0.765 62.047 61.300 -0.030 0.000 1.480 290 I CB -0.144 37.837 38.000 -0.030 0.000 1.111 290 I HN -0.111 nan 8.210 nan 0.000 0.441 291 D N 2.176 122.554 120.400 -0.036 0.000 2.149 291 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 291 D C 2.455 178.741 176.300 -0.023 0.000 0.972 291 D CA 1.910 55.892 54.000 -0.030 0.000 0.835 291 D CB -0.086 40.691 40.800 -0.037 0.000 0.966 291 D HN 0.490 nan 8.370 nan 0.000 0.476 292 V N -1.076 118.824 119.914 -0.024 0.000 3.380 292 V HA -0.008 4.112 4.120 -0.000 0.000 0.268 292 V C 1.879 177.963 176.094 -0.017 0.000 1.168 292 V CA 0.685 62.974 62.300 -0.019 0.000 1.156 292 V CB -0.292 31.520 31.823 -0.019 0.000 0.785 292 V HN -0.043 nan 8.190 nan 0.000 0.487 293 L N 0.494 121.707 121.223 -0.017 0.000 2.269 293 L HA 0.195 4.535 4.340 -0.000 0.000 0.200 293 L C 2.582 179.445 176.870 -0.011 0.000 1.069 293 L CA 2.291 57.122 54.840 -0.014 0.000 0.804 293 L CB -0.714 41.336 42.059 -0.014 0.000 0.987 293 L HN 0.269 nan 8.230 nan 0.000 0.468 294 T N -0.011 114.536 114.554 -0.012 0.000 2.881 294 T HA -0.138 4.212 4.350 -0.000 0.000 0.270 294 T C 1.766 176.462 174.700 -0.006 0.000 1.068 294 T CA 1.171 63.267 62.100 -0.008 0.000 1.131 294 T CB -0.255 68.606 68.868 -0.010 0.000 0.871 294 T HN 0.424 nan 8.240 nan 0.000 0.479 295 A N 2.273 125.088 122.820 -0.008 0.000 1.826 295 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 295 A C 2.181 179.762 177.584 -0.004 0.000 1.212 295 A CA 1.609 53.642 52.037 -0.006 0.000 0.605 295 A CB -0.945 18.049 19.000 -0.009 0.000 0.861 295 A HN 0.424 nan 8.150 nan 0.000 0.447 296 N N -0.437 118.258 118.700 -0.008 0.000 2.094 296 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 296 N C 1.848 177.356 175.510 -0.003 0.000 1.023 296 N CA 1.443 54.488 53.050 -0.009 0.000 0.857 296 N CB -0.275 38.203 38.487 -0.015 0.000 1.013 296 N HN 0.385 nan 8.380 nan 0.000 0.426 297 R N 0.084 120.583 120.500 -0.001 0.000 2.152 297 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 297 R C 1.858 178.165 176.300 0.012 0.000 1.117 297 R CA 1.108 57.211 56.100 0.005 0.000 0.981 297 R CB -0.207 30.095 30.300 0.002 0.000 0.870 297 R HN 0.274 nan 8.270 nan 0.000 0.451 298 A N 0.834 123.660 122.820 0.010 0.000 1.872 298 A HA -0.134 4.186 4.320 -0.000 0.000 0.214 298 A C 1.920 179.519 177.584 0.025 0.000 1.187 298 A CA 1.213 53.259 52.037 0.014 0.000 0.614 298 A CB -0.122 18.883 19.000 0.008 0.000 0.826 298 A HN 0.069 nan 8.150 nan 0.000 0.442 299 K N -0.317 120.097 120.400 0.023 0.000 2.148 299 K HA 0.022 4.341 4.320 -0.000 0.000 0.204 299 K C 1.700 178.338 176.600 0.062 0.000 1.050 299 K CA 1.157 57.465 56.287 0.035 0.000 0.942 299 K CB -0.506 32.002 32.500 0.014 0.000 0.724 299 K HN 0.296 nan 8.250 nan 0.000 0.446 300 V N 0.051 119.992 119.914 0.046 0.000 2.407 300 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 300 V C 2.032 178.192 176.094 0.109 0.000 1.041 300 V CA 1.309 63.649 62.300 0.067 0.000 1.040 300 V CB -0.282 31.556 31.823 0.026 0.000 0.671 300 V HN 0.250 nan 8.190 nan 0.000 0.455 301 Q N -0.311 119.529 119.800 0.068 0.000 2.482 301 Q HA -0.088 4.252 4.340 -0.000 0.000 0.209 301 Q C 2.022 178.055 176.000 0.055 0.000 0.961 301 Q CA 0.937 56.774 55.803 0.057 0.000 0.945 301 Q CB -0.089 28.669 28.738 0.032 0.000 1.012 301 Q HN 0.638 nan 8.270 nan 0.000 0.515 302 Q N -1.186 118.659 119.800 0.074 0.000 2.324 302 Q HA -0.043 4.297 4.340 -0.000 0.000 0.207 302 Q C 1.431 177.476 176.000 0.075 0.000 0.928 302 Q CA 0.453 56.289 55.803 0.056 0.000 0.890 302 Q CB -0.154 28.614 28.738 0.051 0.000 1.001 302 Q HN 0.495 nan 8.270 nan 0.000 0.517 303 F N 2.255 122.192 119.950 -0.020 0.000 2.307 303 F HA -0.111 4.415 4.527 -0.000 0.000 0.301 303 F C 1.726 177.511 175.800 -0.023 0.000 1.076 303 F CA 1.660 59.646 58.000 -0.023 0.000 1.383 303 F CB -0.061 38.929 39.000 -0.017 0.000 1.055 303 F HN 0.108 nan 8.300 nan 0.000 0.526 304 S N -1.346 114.339 115.700 -0.025 0.000 2.743 304 S HA 0.150 4.620 4.470 -0.000 0.000 0.230 304 S C 1.103 175.635 174.600 -0.114 0.000 0.950 304 S CA 0.221 58.361 58.200 -0.099 0.000 0.976 304 S CB -0.635 62.577 63.200 0.020 0.000 0.779 304 S HN 0.462 nan 8.310 nan 0.000 0.487 305 S N 0.505 116.118 115.700 -0.146 0.000 3.889 305 S HA 0.105 4.575 4.470 -0.000 0.000 0.185 305 S C 1.039 175.527 174.600 -0.188 0.000 0.937 305 S CA 0.193 58.322 58.200 -0.118 0.000 0.985 305 S CB -0.859 62.302 63.200 -0.065 0.000 1.299 305 S HN 0.285 nan 8.310 nan 0.000 0.673 306 T N 2.577 117.026 114.554 -0.174 0.000 3.565 306 T HA 0.444 4.794 4.350 -0.000 0.000 0.248 306 T C -0.376 174.148 174.700 -0.295 0.000 1.033 306 T CA 0.217 62.195 62.100 -0.203 0.000 0.952 306 T CB -0.697 68.101 68.868 -0.117 0.000 1.072 306 T HN 0.358 nan 8.240 nan 0.000 0.609 307 S N 1.631 117.084 115.700 -0.412 0.000 2.357 307 S HA 0.114 4.584 4.470 -0.000 0.000 0.209 307 S C -0.809 173.498 174.600 -0.488 0.000 0.981 307 S CA -0.866 57.040 58.200 -0.490 0.000 1.106 307 S CB 0.295 63.138 63.200 -0.594 0.000 1.266 307 S HN 0.429 nan 8.310 nan 0.000 0.410 308 H N 1.896 120.839 119.070 -0.212 0.000 3.267 308 H HA -0.014 4.542 4.556 -0.000 0.000 0.239 308 H C 0.851 176.063 175.328 -0.193 0.000 0.836 308 H CA 0.238 56.187 56.048 -0.165 0.000 1.388 308 H CB -0.166 29.537 29.762 -0.099 0.000 1.505 308 H HN 0.329 nan 8.280 nan 0.000 0.510 309 V N 4.018 123.865 119.914 -0.110 0.000 3.413 309 V HA -0.062 4.058 4.120 -0.000 0.000 0.344 309 V C 0.456 176.551 176.094 0.002 0.000 1.225 309 V CA -0.088 62.155 62.300 -0.095 0.000 1.324 309 V CB -1.364 30.407 31.823 -0.087 0.000 1.161 309 V HN 0.821 nan 8.190 nan 0.000 0.432 310 D N 0.675 121.084 120.400 0.014 0.000 11.075 310 D HA -0.204 4.436 4.640 -0.000 0.000 0.363 310 D C 0.079 176.378 176.300 -0.001 0.000 3.103 310 D CA 0.988 54.992 54.000 0.007 0.000 2.614 310 D CB 0.254 41.062 40.800 0.012 0.000 1.127 310 D HN 0.453 nan 8.370 nan 0.000 0.933 311 D N 0.782 121.174 120.400 -0.013 0.000 2.423 311 D HA -0.062 4.578 4.640 -0.000 0.000 0.238 311 D C 1.198 177.495 176.300 -0.005 0.000 1.142 311 D CA -0.015 53.977 54.000 -0.014 0.000 0.884 311 D CB 0.644 41.431 40.800 -0.021 0.000 1.199 311 D HN 0.186 nan 8.370 nan 0.000 0.438 312 E N 0.952 121.151 120.200 -0.002 0.000 2.401 312 E HA -0.187 4.163 4.350 -0.000 0.000 0.204 312 E C 0.162 176.761 176.600 -0.001 0.000 1.036 312 E CA 0.731 57.132 56.400 0.002 0.000 0.856 312 E CB -0.206 29.494 29.700 0.001 0.000 0.770 312 E HN 0.527 nan 8.360 nan 0.000 0.527 313 D N 0.169 120.566 120.400 -0.006 0.000 2.342 313 D HA -0.030 4.610 4.640 -0.000 0.000 0.260 313 D C 1.097 177.392 176.300 -0.009 0.000 1.278 313 D CA -0.101 53.893 54.000 -0.010 0.000 0.910 313 D CB 1.258 42.050 40.800 -0.013 0.000 1.079 313 D HN -0.228 nan 8.370 nan 0.000 0.496 314 V N 2.819 122.727 119.914 -0.010 0.000 3.026 314 V HA -0.276 3.843 4.120 -0.000 0.000 0.265 314 V C 2.352 178.431 176.094 -0.024 0.000 1.121 314 V CA 1.348 63.642 62.300 -0.010 0.000 1.142 314 V CB -1.270 30.547 31.823 -0.012 0.000 0.730 314 V HN 0.538 nan 8.190 nan 0.000 0.503 315 N N 1.243 119.925 118.700 -0.031 0.000 2.061 315 N HA -0.195 4.545 4.740 -0.000 0.000 0.193 315 N C 1.921 177.403 175.510 -0.047 0.000 1.030 315 N CA 2.111 55.132 53.050 -0.049 0.000 0.856 315 N CB -0.300 38.160 38.487 -0.046 0.000 1.023 315 N HN 0.420 nan 8.380 nan 0.000 0.424 316 S N -0.429 115.254 115.700 -0.028 0.000 2.419 316 S HA -0.015 4.454 4.470 -0.000 0.000 0.233 316 S C 1.878 176.472 174.600 -0.010 0.000 1.016 316 S CA 0.895 59.084 58.200 -0.019 0.000 0.974 316 S CB -0.167 63.028 63.200 -0.008 0.000 0.786 316 S HN 0.374 nan 8.310 nan 0.000 0.492 317 I N 1.063 121.630 120.570 -0.006 0.000 2.296 317 I HA 0.064 4.234 4.170 -0.000 0.000 0.242 317 I C 1.207 177.317 176.117 -0.012 0.000 1.087 317 I CA 0.472 61.777 61.300 0.008 0.000 1.393 317 I CB -0.266 37.747 38.000 0.022 0.000 1.093 317 I HN 0.120 nan 8.210 nan 0.000 0.421 318 A N 2.140 124.939 122.820 -0.034 0.000 2.415 318 A HA 0.572 4.892 4.320 -0.000 0.000 0.309 318 A C -0.259 177.268 177.584 -0.094 0.000 1.356 318 A CA -0.174 51.829 52.037 -0.055 0.000 0.998 318 A CB -0.367 18.598 19.000 -0.059 0.000 1.145 318 A HN 0.072 nan 8.150 nan 0.000 0.545 319 V N 1.318 121.181 119.914 -0.085 0.000 3.019 319 V HA 0.779 4.899 4.120 -0.000 0.000 0.317 319 V C 0.893 176.919 176.094 -0.113 0.000 1.094 319 V CA -0.740 61.492 62.300 -0.114 0.000 1.000 319 V CB 1.413 33.197 31.823 -0.065 0.000 1.060 319 V HN 1.053 nan 8.190 nan 0.000 0.443 320 A N 0.778 123.518 122.820 -0.133 0.000 2.466 320 A HA 0.217 4.537 4.320 -0.000 0.000 0.238 320 A C 1.335 178.923 177.584 0.008 0.000 1.074 320 A CA 0.282 52.294 52.037 -0.041 0.000 0.774 320 A CB -0.104 18.924 19.000 0.045 0.000 1.015 320 A HN 0.982 nan 8.150 nan 0.000 0.498 321 K N -0.220 120.203 120.400 0.039 0.000 2.209 321 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 321 K C 0.682 177.297 176.600 0.025 0.000 1.048 321 K CA 1.725 58.028 56.287 0.027 0.000 0.940 321 K CB -0.144 32.376 32.500 0.032 0.000 0.729 321 K HN 0.948 nan 8.250 nan 0.000 0.451 322 T N -3.692 110.883 114.554 0.036 0.000 2.865 322 T HA 0.214 4.564 4.350 -0.000 0.000 0.294 322 T C -0.060 174.660 174.700 0.033 0.000 1.119 322 T CA -0.820 61.297 62.100 0.029 0.000 1.007 322 T CB 1.486 70.370 68.868 0.026 0.000 1.225 322 T HN -0.067 nan 8.240 nan 0.000 0.515 323 D N 0.473 120.888 120.400 0.025 0.000 2.224 323 D HA 0.120 4.760 4.640 -0.000 0.000 0.205 323 D C 2.212 178.530 176.300 0.031 0.000 0.965 323 D CA 1.364 55.380 54.000 0.026 0.000 0.852 323 D CB -0.411 40.401 40.800 0.020 0.000 0.947 323 D HN 0.745 nan 8.370 nan 0.000 0.494 324 G N 0.605 109.422 108.800 0.027 0.000 2.421 324 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 324 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 324 G C 1.412 176.329 174.900 0.028 0.000 1.171 324 G CA 0.341 45.453 45.100 0.020 0.000 0.775 324 G HN 0.100 nan 8.290 nan 0.000 0.543 325 L N 1.350 122.605 121.223 0.053 0.000 2.017 325 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 325 L C 2.449 179.443 176.870 0.205 0.000 1.073 325 L CA 1.649 56.551 54.840 0.103 0.000 0.745 325 L CB -1.317 40.829 42.059 0.145 0.000 0.894 325 L HN 0.398 nan 8.230 nan 0.000 0.432 326 N N -0.617 118.179 118.700 0.159 0.000 2.094 326 N HA -0.296 4.444 4.740 -0.000 0.000 0.191 326 N C 1.938 177.522 175.510 0.123 0.000 1.023 326 N CA 1.585 54.719 53.050 0.140 0.000 0.857 326 N CB 0.020 38.535 38.487 0.047 0.000 1.013 326 N HN 0.507 nan 8.380 nan 0.000 0.426 327 Q N -0.065 119.771 119.800 0.061 0.000 2.061 327 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 327 Q C 2.163 178.152 176.000 -0.019 0.000 0.984 327 Q CA 1.015 56.822 55.803 0.008 0.000 0.846 327 Q CB 0.024 28.752 28.738 -0.017 0.000 0.902 327 Q HN 0.307 nan 8.270 nan 0.000 0.421 328 L N 0.026 121.237 121.223 -0.020 0.000 2.012 328 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 328 L C 2.070 178.898 176.870 -0.070 0.000 1.073 328 L CA 1.811 56.601 54.840 -0.084 0.000 0.748 328 L CB -1.325 40.657 42.059 -0.128 0.000 0.891 328 L HN 0.334 nan 8.230 nan 0.000 0.431 329 Y N 0.103 120.378 120.300 -0.041 0.000 2.081 329 Y HA -0.325 4.225 4.550 -0.000 0.000 0.280 329 Y C 2.474 178.355 175.900 -0.032 0.000 1.163 329 Y CA 2.119 60.198 58.100 -0.035 0.000 1.135 329 Y CB -0.564 37.876 38.460 -0.032 0.000 0.970 329 Y HN 0.336 nan 8.280 nan 0.000 0.498 330 N N -0.193 118.586 118.700 0.133 0.000 2.166 330 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 330 N C 1.738 177.262 175.510 0.023 0.000 1.019 330 N CA 1.265 54.352 53.050 0.061 0.000 0.856 330 N CB -0.528 37.980 38.487 0.034 0.000 0.993 330 N HN 0.267 nan 8.380 nan 0.000 0.426 331 L N -0.234 120.975 121.223 -0.024 0.000 2.056 331 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 331 L C 1.985 178.857 176.870 0.004 0.000 1.078 331 L CA 0.732 55.538 54.840 -0.057 0.000 0.749 331 L CB -0.482 41.482 42.059 -0.159 0.000 0.901 331 L HN 0.055 nan 8.230 nan 0.000 0.433 332 V N 0.180 120.104 119.914 0.016 0.000 2.261 332 V HA -0.310 3.809 4.120 -0.000 0.000 0.246 332 V C 2.802 178.999 176.094 0.170 0.000 1.047 332 V CA 1.870 64.222 62.300 0.087 0.000 1.015 332 V CB -1.053 30.785 31.823 0.026 0.000 0.642 332 V HN 0.481 nan 8.190 nan 0.000 0.446 333 A N -0.474 122.405 122.820 0.097 0.000 1.873 333 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 333 A C 2.182 179.842 177.584 0.126 0.000 1.193 333 A CA 2.298 54.391 52.037 0.092 0.000 0.629 333 A CB -0.677 18.358 19.000 0.059 0.000 0.826 333 A HN 0.649 nan 8.150 nan 0.000 0.447 334 Q N -0.992 118.860 119.800 0.088 0.000 2.197 334 Q HA -0.250 4.089 4.340 -0.000 0.000 0.207 334 Q C 1.829 177.882 176.000 0.088 0.000 0.984 334 Q CA 1.524 57.372 55.803 0.075 0.000 0.869 334 Q CB -0.292 28.474 28.738 0.047 0.000 0.906 334 Q HN 0.769 nan 8.270 nan 0.000 0.426 335 D N -0.227 120.235 120.400 0.103 0.000 2.084 335 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 335 D C 1.473 177.796 176.300 0.038 0.000 0.990 335 D CA 1.338 55.371 54.000 0.056 0.000 0.826 335 D CB -0.105 40.717 40.800 0.035 0.000 0.971 335 D HN 0.218 nan 8.370 nan 0.000 0.453 336 Y N 0.853 121.160 120.300 0.011 0.000 2.089 336 Y HA -0.027 4.523 4.550 -0.000 0.000 0.282 336 Y C 2.582 178.494 175.900 0.020 0.000 1.139 336 Y CA 1.402 59.511 58.100 0.015 0.000 1.123 336 Y CB -0.979 37.489 38.460 0.014 0.000 0.980 336 Y HN 0.025 nan 8.280 nan 0.000 0.493 337 A N -0.058 122.883 122.820 0.202 0.000 1.997 337 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 337 A C 2.276 179.907 177.584 0.079 0.000 1.172 337 A CA 1.849 53.956 52.037 0.116 0.000 0.645 337 A CB -1.156 17.898 19.000 0.089 0.000 0.813 337 A HN 0.539 nan 8.150 nan 0.000 0.454 338 L N -1.440 119.822 121.223 0.066 0.000 2.072 338 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 338 L C 2.833 179.722 176.870 0.031 0.000 1.079 338 L CA 1.700 56.565 54.840 0.040 0.000 0.752 338 L CB -0.577 41.501 42.059 0.032 0.000 0.906 338 L HN 0.374 nan 8.230 nan 0.000 0.436 339 T N -0.835 113.732 114.554 0.021 0.000 2.674 339 T HA -0.191 4.159 4.350 -0.000 0.000 0.265 339 T C 1.395 176.121 174.700 0.044 0.000 1.039 339 T CA 1.567 63.676 62.100 0.014 0.000 1.150 339 T CB -0.243 68.609 68.868 -0.028 0.000 0.864 339 T HN 0.295 nan 8.240 nan 0.000 0.427 340 D N 0.887 121.324 120.400 0.062 0.000 2.149 340 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 340 D C 2.284 178.621 176.300 0.063 0.000 1.001 340 D CA 1.470 55.511 54.000 0.069 0.000 0.849 340 D CB -0.633 40.214 40.800 0.079 0.000 0.939 340 D HN 0.380 nan 8.370 nan 0.000 0.449 341 T N 0.535 115.123 114.554 0.056 0.000 2.777 341 T HA -0.018 4.332 4.350 -0.000 0.000 0.266 341 T C 2.243 176.980 174.700 0.062 0.000 1.040 341 T CA 0.547 62.678 62.100 0.052 0.000 1.141 341 T CB -0.148 68.743 68.868 0.038 0.000 0.868 341 T HN 0.183 nan 8.240 nan 0.000 0.444 342 I N 0.932 121.535 120.570 0.055 0.000 2.252 342 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 342 I C 2.784 178.992 176.117 0.152 0.000 1.102 342 I CA 0.980 62.325 61.300 0.075 0.000 1.385 342 I CB -0.398 37.628 38.000 0.042 0.000 1.064 342 I HN 0.099 nan 8.210 nan 0.000 0.414 343 E N 0.502 120.767 120.200 0.107 0.000 2.038 343 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 343 E C 2.300 178.963 176.600 0.105 0.000 1.000 343 E CA 1.629 58.088 56.400 0.099 0.000 0.803 343 E CB -0.910 28.830 29.700 0.066 0.000 0.750 343 E HN 0.552 nan 8.360 nan 0.000 0.448 344 C N 0.639 119.995 119.300 0.094 0.000 2.388 344 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 344 C C 2.760 177.822 174.990 0.119 0.000 1.210 344 C CA 0.990 60.060 59.018 0.088 0.000 1.743 344 C CB -1.205 26.578 27.740 0.073 0.000 2.047 344 C HN 0.369 nan 8.230 nan 0.000 0.458 345 L N 1.337 122.658 121.223 0.163 0.000 2.263 345 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 345 L C 2.916 179.970 176.870 0.308 0.000 1.111 345 L CA 2.122 57.107 54.840 0.242 0.000 0.773 345 L CB -0.830 41.389 42.059 0.266 0.000 0.906 345 L HN 0.561 nan 8.230 nan 0.000 0.439 346 S N -0.743 115.110 115.700 0.254 0.000 2.355 346 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 346 S C 2.228 176.804 174.600 -0.040 0.000 1.031 346 S CA 1.029 59.221 58.200 -0.012 0.000 0.993 346 S CB -0.013 63.199 63.200 0.020 0.000 0.859 346 S HN 0.387 nan 8.310 nan 0.000 0.453 347 R N 0.209 120.733 120.500 0.039 0.000 2.073 347 R HA 0.002 4.342 4.340 -0.000 0.000 0.234 347 R C 2.519 178.866 176.300 0.077 0.000 1.134 347 R CA 1.903 58.042 56.100 0.064 0.000 0.952 347 R CB -0.405 29.932 30.300 0.062 0.000 0.850 347 R HN 0.468 nan 8.270 nan 0.000 0.433 348 M N 0.224 119.868 119.600 0.073 0.000 2.202 348 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 348 M C 2.121 178.450 176.300 0.049 0.000 1.063 348 M CA 1.192 56.531 55.300 0.065 0.000 1.097 348 M CB -0.246 32.406 32.600 0.086 0.000 1.382 348 M HN 0.141 nan 8.290 nan 0.000 0.413 349 L N -0.705 120.536 121.223 0.030 0.000 2.131 349 L HA -0.126 4.213 4.340 -0.000 0.000 0.206 349 L C 2.407 179.277 176.870 0.000 0.000 1.087 349 L CA 1.988 56.816 54.840 -0.019 0.000 0.767 349 L CB -0.795 41.153 42.059 -0.185 0.000 0.917 349 L HN 0.221 nan 8.230 nan 0.000 0.441 350 H N 0.106 119.123 119.070 -0.090 0.000 2.357 350 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 350 H C 2.220 177.525 175.328 -0.039 0.000 1.082 350 H CA 1.943 57.950 56.048 -0.069 0.000 1.342 350 H CB 0.063 29.786 29.762 -0.065 0.000 1.389 350 H HN 0.279 nan 8.280 nan 0.000 0.511 351 R N -0.920 119.541 120.500 -0.065 0.000 2.237 351 R HA 0.036 4.376 4.340 -0.000 0.000 0.219 351 R C 1.383 177.628 176.300 -0.091 0.000 1.080 351 R CA 0.795 56.831 56.100 -0.106 0.000 0.995 351 R CB 0.154 30.440 30.300 -0.024 0.000 0.875 351 R HN 0.559 nan 8.270 nan 0.000 0.462 352 G N -0.213 108.551 108.800 -0.060 0.000 2.175 352 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 352 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 352 G C 0.830 175.723 174.900 -0.012 0.000 0.982 352 G CA 0.505 45.581 45.100 -0.040 0.000 0.641 352 G HN 0.318 nan 8.290 nan 0.000 0.527 353 T N 0.470 115.025 114.554 0.001 0.000 2.977 353 T HA 0.254 4.603 4.350 -0.000 0.000 0.271 353 T C 1.123 175.840 174.700 0.028 0.000 1.105 353 T CA 1.505 63.614 62.100 0.015 0.000 1.116 353 T CB -0.209 68.673 68.868 0.024 0.000 0.878 353 T HN 1.309 nan 8.240 nan 0.000 0.509 354 I N -1.743 118.849 120.570 0.037 0.000 2.775 354 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 354 I C -3.167 172.984 176.117 0.056 0.000 1.287 354 I CA -2.918 58.415 61.300 0.054 0.000 1.029 354 I CB 2.535 40.587 38.000 0.088 0.000 1.282 354 I HN -0.325 nan 8.210 nan 0.000 0.426 355 P HA 0.118 nan 4.420 nan 0.000 0.274 355 P C 0.621 177.972 177.300 0.084 0.000 1.237 355 P CA -0.479 62.651 63.100 0.050 0.000 0.793 355 P CB 1.798 33.522 31.700 0.038 0.000 0.977 356 L N 1.198 122.464 121.223 0.070 0.000 2.129 356 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 356 L C 2.029 178.985 176.870 0.144 0.000 1.087 356 L CA 2.002 56.906 54.840 0.107 0.000 0.757 356 L CB -1.143 40.953 42.059 0.061 0.000 0.896 356 L HN 0.387 nan 8.230 nan 0.000 0.434 357 D N -1.382 119.072 120.400 0.090 0.000 2.104 357 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 357 D C 1.810 178.153 176.300 0.073 0.000 0.994 357 D CA 1.952 55.994 54.000 0.069 0.000 0.830 357 D CB 0.179 41.005 40.800 0.044 0.000 0.959 357 D HN 0.428 nan 8.370 nan 0.000 0.452 358 T N 0.159 114.763 114.554 0.083 0.000 2.737 358 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 358 T C 1.698 176.445 174.700 0.080 0.000 1.038 358 T CA 0.911 63.052 62.100 0.069 0.000 1.144 358 T CB -0.641 68.269 68.868 0.070 0.000 0.866 358 T HN 0.191 nan 8.240 nan 0.000 0.434 359 F N 2.186 122.143 119.950 0.011 0.000 2.115 359 F HA -0.211 4.316 4.527 -0.000 0.000 0.300 359 F C 2.142 177.948 175.800 0.010 0.000 1.092 359 F CA 1.064 59.072 58.000 0.013 0.000 1.245 359 F CB -0.656 38.353 39.000 0.016 0.000 0.995 359 F HN -0.071 nan 8.300 nan 0.000 0.481 360 V N 0.876 120.792 119.914 0.003 0.000 2.261 360 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 360 V C 2.471 178.474 176.094 -0.151 0.000 1.047 360 V CA 2.365 64.613 62.300 -0.086 0.000 1.015 360 V CB -0.950 30.904 31.823 0.052 0.000 0.642 360 V HN 0.383 nan 8.190 nan 0.000 0.446 361 K N -0.145 120.204 120.400 -0.084 0.000 1.978 361 K HA -0.259 4.060 4.320 -0.000 0.000 0.214 361 K C 2.308 178.840 176.600 -0.112 0.000 1.049 361 K CA 1.959 58.200 56.287 -0.076 0.000 0.939 361 K CB -0.274 32.203 32.500 -0.039 0.000 0.721 361 K HN 0.361 nan 8.250 nan 0.000 0.441 362 Q N -0.149 119.576 119.800 -0.125 0.000 2.124 362 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 362 Q C 2.244 178.121 176.000 -0.204 0.000 0.977 362 Q CA 1.709 57.435 55.803 -0.128 0.000 0.850 362 Q CB -0.654 28.026 28.738 -0.096 0.000 0.901 362 Q HN 0.609 nan 8.270 nan 0.000 0.429 363 G N 1.332 109.903 108.800 -0.381 0.000 2.433 363 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.216 363 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.216 363 G C 1.576 176.319 174.900 -0.262 0.000 1.186 363 G CA 0.408 45.209 45.100 -0.499 0.000 0.779 363 G HN 0.213 nan 8.290 nan 0.000 0.543 364 R N 0.202 120.579 120.500 -0.206 0.000 2.127 364 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 364 R C 2.438 178.687 176.300 -0.085 0.000 1.134 364 R CA 1.462 57.492 56.100 -0.117 0.000 0.975 364 R CB -0.190 30.055 30.300 -0.091 0.000 0.865 364 R HN 0.426 nan 8.270 nan 0.000 0.447 365 E N 1.005 121.153 120.200 -0.087 0.000 2.046 365 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 365 E C 1.954 178.533 176.600 -0.035 0.000 0.982 365 E CA 1.099 57.467 56.400 -0.053 0.000 0.800 365 E CB -0.245 29.426 29.700 -0.048 0.000 0.756 365 E HN 0.230 nan 8.360 nan 0.000 0.449 366 L N -0.123 121.070 121.223 -0.050 0.000 2.141 366 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 366 L C 2.419 179.286 176.870 -0.006 0.000 1.094 366 L CA 0.951 55.777 54.840 -0.023 0.000 0.763 366 L CB -0.448 41.591 42.059 -0.035 0.000 0.908 366 L HN 0.196 nan 8.230 nan 0.000 0.437 367 A N -0.128 122.679 122.820 -0.022 0.000 1.968 367 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 367 A C 2.433 180.044 177.584 0.045 0.000 1.169 367 A CA 1.200 53.241 52.037 0.006 0.000 0.638 367 A CB -0.401 18.589 19.000 -0.017 0.000 0.812 367 A HN 0.301 nan 8.150 nan 0.000 0.446 368 R N -0.230 120.283 120.500 0.022 0.000 2.062 368 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 368 R C 2.234 178.596 176.300 0.103 0.000 1.136 368 R CA 1.617 57.742 56.100 0.041 0.000 0.948 368 R CB -0.332 29.962 30.300 -0.010 0.000 0.845 368 R HN 0.646 nan 8.270 nan 0.000 0.430 369 Q N -0.054 119.788 119.800 0.069 0.000 2.368 369 Q HA -0.244 4.096 4.340 -0.000 0.000 0.210 369 Q C 1.959 178.024 176.000 0.107 0.000 0.982 369 Q CA 1.400 57.254 55.803 0.085 0.000 0.884 369 Q CB -0.027 28.745 28.738 0.055 0.000 0.933 369 Q HN 0.513 nan 8.270 nan 0.000 0.460 370 Q N 0.102 119.965 119.800 0.106 0.000 2.123 370 Q HA -0.135 4.205 4.340 -0.000 0.000 0.196 370 Q C 1.811 177.886 176.000 0.126 0.000 0.958 370 Q CA 0.600 56.459 55.803 0.093 0.000 0.841 370 Q CB -0.056 28.720 28.738 0.063 0.000 0.915 370 Q HN 0.367 nan 8.270 nan 0.000 0.455 371 F N 0.918 120.890 119.950 0.038 0.000 2.091 371 F HA -0.298 4.229 4.527 -0.000 0.000 0.299 371 F C 1.550 177.422 175.800 0.120 0.000 1.103 371 F CA 1.134 59.167 58.000 0.056 0.000 1.228 371 F CB -0.166 38.844 39.000 0.018 0.000 0.984 371 F HN 0.136 nan 8.300 nan 0.000 0.477 372 L N 0.043 121.430 121.223 0.273 0.000 1.989 372 L HA -0.210 4.130 4.340 -0.000 0.000 0.211 372 L C 2.559 179.568 176.870 0.231 0.000 1.071 372 L CA 1.483 56.476 54.840 0.255 0.000 0.749 372 L CB -1.541 40.659 42.059 0.235 0.000 0.890 372 L HN 0.058 nan 8.230 nan 0.000 0.431 373 V N -0.343 119.669 119.914 0.164 0.000 2.380 373 V HA -0.327 3.793 4.120 -0.000 0.000 0.251 373 V C 2.681 178.814 176.094 0.065 0.000 1.063 373 V CA 1.753 64.126 62.300 0.122 0.000 1.055 373 V CB -0.644 31.219 31.823 0.067 0.000 0.657 373 V HN 0.447 nan 8.190 nan 0.000 0.455 374 R N -1.739 118.761 120.500 0.001 0.000 2.092 374 R HA -0.188 4.152 4.340 -0.000 0.000 0.231 374 R C 2.120 178.382 176.300 -0.062 0.000 1.119 374 R CA 1.799 57.861 56.100 -0.063 0.000 0.970 374 R CB -0.388 29.837 30.300 -0.125 0.000 0.864 374 R HN 0.669 nan 8.270 nan 0.000 0.440 375 W N 1.228 122.372 121.300 -0.260 0.000 2.379 375 W HA -0.170 4.490 4.660 -0.000 0.000 0.307 375 W C 2.087 178.584 176.519 -0.037 0.000 1.200 375 W CA 1.672 58.886 57.345 -0.218 0.000 1.297 375 W CB -0.571 28.720 29.460 -0.281 0.000 1.140 375 W HN 0.157 nan 8.180 nan 0.000 0.507 376 H N -0.438 118.586 119.070 -0.077 0.000 2.289 376 H HA -0.249 4.307 4.556 -0.000 0.000 0.296 376 H C 2.277 177.454 175.328 -0.252 0.000 1.091 376 H CA 2.689 58.618 56.048 -0.199 0.000 1.274 376 H CB -0.317 29.447 29.762 0.003 0.000 1.364 376 H HN 0.112 nan 8.280 nan 0.000 0.490 377 I N 0.576 121.127 120.570 -0.030 0.000 2.208 377 I HA -0.304 3.866 4.170 -0.000 0.000 0.245 377 I C 2.497 178.531 176.117 -0.139 0.000 1.097 377 I CA 1.021 62.259 61.300 -0.104 0.000 1.363 377 I CB -0.319 37.625 38.000 -0.093 0.000 1.051 377 I HN 0.460 nan 8.210 nan 0.000 0.413 378 Q N 0.780 120.468 119.800 -0.186 0.000 2.124 378 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 378 Q C 2.228 178.050 176.000 -0.298 0.000 0.977 378 Q CA 1.643 57.313 55.803 -0.221 0.000 0.850 378 Q CB -0.411 28.197 28.738 -0.217 0.000 0.901 378 Q HN 0.639 nan 8.270 nan 0.000 0.429 379 R N -0.172 120.038 120.500 -0.485 0.000 2.189 379 R HA 0.034 4.374 4.340 -0.000 0.000 0.218 379 R C 1.879 178.026 176.300 -0.254 0.000 1.074 379 R CA 0.869 56.681 56.100 -0.479 0.000 0.991 379 R CB -0.288 29.508 30.300 -0.841 0.000 0.883 379 R HN 0.190 nan 8.270 nan 0.000 0.457 380 I N 1.640 122.106 120.570 -0.174 0.000 2.876 380 I HA -0.075 4.095 4.170 -0.000 0.000 0.264 380 I C 1.348 177.410 176.117 -0.091 0.000 1.204 380 I CA 1.209 62.451 61.300 -0.096 0.000 1.485 380 I CB 0.186 38.154 38.000 -0.054 0.000 1.103 380 I HN 0.337 nan 8.210 nan 0.000 0.446 381 T N -4.241 110.249 114.554 -0.107 0.000 2.985 381 T HA 0.167 4.517 4.350 -0.000 0.000 0.254 381 T C 1.768 176.420 174.700 -0.081 0.000 1.021 381 T CA 0.046 62.095 62.100 -0.085 0.000 0.957 381 T CB 0.414 69.232 68.868 -0.083 0.000 1.047 381 T HN -0.036 nan 8.240 nan 0.000 0.511 382 S N 2.872 118.512 115.700 -0.100 0.000 2.359 382 S HA -0.009 4.461 4.470 -0.000 0.000 0.222 382 S C -1.511 173.054 174.600 -0.058 0.000 1.038 382 S CA 0.986 59.137 58.200 -0.081 0.000 1.051 382 S CB -1.137 62.004 63.200 -0.099 0.000 0.944 382 S HN 0.426 nan 8.310 nan 0.000 0.433 383 P HA 0.251 nan 4.420 nan 0.000 0.252 383 P C -0.965 176.313 177.300 -0.036 0.000 1.694 383 P CA 0.439 63.514 63.100 -0.041 0.000 1.163 383 P CB 0.025 31.701 31.700 -0.040 0.000 1.934 384 L N 2.030 123.234 121.223 -0.032 0.000 2.318 384 L HA 0.216 4.556 4.340 -0.000 0.000 0.263 384 L C -0.417 176.438 176.870 -0.024 0.000 1.461 384 L CA 0.191 55.014 54.840 -0.029 0.000 0.749 384 L CB 0.115 42.153 42.059 -0.035 0.000 0.917 384 L HN 0.206 nan 8.230 nan 0.000 0.531 385 S N 0.000 115.689 115.700 -0.019 0.000 2.498 385 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 385 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 385 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 385 S HN 0.000 nan 8.310 nan 0.000 0.517