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 1lj2_1_A DATA FIRST_RESID 207 DATA SEQUENCE HSLQNVIPQQ QAHIAELQVY NNKLERDLQN KIGSLTSSIE WYLRSMELDP DATA SEQUENCE EIKADIEQQI NSIDAINPLH AFDDLESVIR NLISDYDKLF LMFKGLIQRS DATA SEQUENCE NYQYSF 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 207 H HA 0.000 nan 4.556 nan 0.000 0.296 207 H C 0.000 175.329 175.328 0.002 0.000 0.993 207 H CA 0.000 56.049 56.048 0.001 0.000 1.023 207 H CB 0.000 29.762 29.762 0.000 0.000 1.292 208 S N 0.659 116.401 115.700 0.070 0.000 2.593 208 S HA 0.109 4.585 4.470 0.009 0.000 0.269 208 S C 1.601 176.223 174.600 0.036 0.000 1.334 208 S CA -0.477 57.751 58.200 0.047 0.000 1.015 208 S CB 1.738 64.953 63.200 0.025 0.000 0.912 208 S HN 0.184 nan 8.310 nan 0.000 0.541 209 L N 1.892 123.133 121.223 0.030 0.000 2.043 209 L HA -0.091 4.254 4.340 0.009 0.000 0.212 209 L C 3.132 180.012 176.870 0.016 0.000 1.075 209 L CA 2.803 57.657 54.840 0.024 0.000 0.752 209 L CB -1.709 40.361 42.059 0.018 0.000 0.891 209 L HN 0.968 nan 8.230 nan 0.000 0.432 210 Q N -0.744 119.063 119.800 0.011 0.000 2.226 210 Q HA -0.256 4.090 4.340 0.009 0.000 0.204 210 Q C 2.038 178.038 176.000 0.001 0.000 0.975 210 Q CA 1.785 57.592 55.803 0.006 0.000 0.866 210 Q CB -1.567 27.173 28.738 0.003 0.000 0.915 210 Q HN 0.734 nan 8.270 nan 0.000 0.440 211 N N -0.467 118.231 118.700 -0.002 0.000 2.515 211 N HA -0.025 4.720 4.740 0.009 0.000 0.185 211 N C 1.282 176.787 175.510 -0.009 0.000 1.109 211 N CA 0.914 53.954 53.050 -0.016 0.000 0.903 211 N CB 0.113 38.574 38.487 -0.043 0.000 0.969 211 N HN 0.339 nan 8.380 nan 0.000 0.450 212 V N 0.381 120.299 119.914 0.007 0.000 2.548 212 V HA -0.120 4.005 4.120 0.009 0.000 0.249 212 V C 2.084 178.186 176.094 0.014 0.000 1.055 212 V CA 1.036 63.346 62.300 0.016 0.000 1.065 212 V CB -0.349 31.487 31.823 0.023 0.000 0.681 212 V HN 0.358 nan 8.190 nan 0.000 0.462 213 I N 0.252 120.828 120.570 0.009 0.000 2.179 213 I HA -0.153 4.023 4.170 0.009 0.000 0.242 213 I C -0.171 175.952 176.117 0.009 0.000 1.088 213 I CA 1.726 63.031 61.300 0.009 0.000 1.357 213 I CB -1.381 36.622 38.000 0.005 0.000 1.051 213 I HN 0.350 nan 8.210 nan 0.000 0.409 214 P HA -0.154 nan 4.420 nan 0.000 0.218 214 P C 1.427 178.733 177.300 0.010 0.000 1.149 214 P CA 1.305 64.407 63.100 0.003 0.000 0.817 214 P CB -0.006 31.689 31.700 -0.007 0.000 0.785 215 Q N -0.761 119.045 119.800 0.011 0.000 2.123 215 Q HA -0.163 4.182 4.340 0.009 0.000 0.199 215 Q C 2.274 178.308 176.000 0.056 0.000 0.966 215 Q CA 1.191 57.007 55.803 0.021 0.000 0.845 215 Q CB -0.372 28.375 28.738 0.015 0.000 0.907 215 Q HN 0.432 nan 8.270 nan 0.000 0.439 216 Q N 0.562 120.394 119.800 0.054 0.000 2.016 216 Q HA -0.187 4.159 4.340 0.009 0.000 0.200 216 Q C 2.167 178.206 176.000 0.065 0.000 0.978 216 Q CA 1.203 57.048 55.803 0.069 0.000 0.833 216 Q CB -0.063 28.693 28.738 0.031 0.000 0.895 216 Q HN 0.416 nan 8.270 nan 0.000 0.427 217 Q N 0.405 120.227 119.800 0.037 0.000 2.096 217 Q HA -0.236 4.110 4.340 0.009 0.000 0.208 217 Q C 2.171 178.201 176.000 0.048 0.000 0.993 217 Q CA 1.514 57.336 55.803 0.030 0.000 0.862 217 Q CB -0.391 28.359 28.738 0.019 0.000 0.915 217 Q HN 0.393 nan 8.270 nan 0.000 0.416 218 A N 0.584 123.436 122.820 0.053 0.000 1.940 218 A HA -0.261 4.065 4.320 0.009 0.000 0.219 218 A C 1.804 179.450 177.584 0.104 0.000 1.176 218 A CA 1.835 53.905 52.037 0.055 0.000 0.631 218 A CB -0.890 18.128 19.000 0.031 0.000 0.814 218 A HN 0.543 nan 8.150 nan 0.000 0.446 219 H N -0.993 118.075 119.070 -0.005 0.000 2.395 219 H HA 0.013 4.574 4.556 0.009 0.000 0.299 219 H C 1.974 177.300 175.328 -0.003 0.000 1.070 219 H CA 1.095 57.138 56.048 -0.008 0.000 1.356 219 H CB -0.043 29.713 29.762 -0.011 0.000 1.401 219 H HN 0.470 nan 8.280 nan 0.000 0.524 220 I N 0.681 121.300 120.570 0.081 0.000 2.142 220 I HA -0.277 3.899 4.170 0.009 0.000 0.240 220 I C 2.869 179.013 176.117 0.045 0.000 1.078 220 I CA 1.012 62.315 61.300 0.004 0.000 1.343 220 I CB -0.412 37.583 38.000 -0.008 0.000 1.046 220 I HN 0.364 nan 8.210 nan 0.000 0.405 221 A N 0.523 123.376 122.820 0.056 0.000 1.917 221 A HA -0.271 4.054 4.320 0.009 0.000 0.219 221 A C 2.159 179.788 177.584 0.075 0.000 1.182 221 A CA 2.018 54.088 52.037 0.054 0.000 0.633 221 A CB -0.704 18.322 19.000 0.044 0.000 0.819 221 A HN 0.502 nan 8.150 nan 0.000 0.448 222 E N -0.125 120.135 120.200 0.099 0.000 2.012 222 E HA -0.194 4.162 4.350 0.009 0.000 0.197 222 E C 1.939 178.621 176.600 0.138 0.000 1.007 222 E CA 1.385 57.852 56.400 0.112 0.000 0.816 222 E CB -0.442 29.324 29.700 0.108 0.000 0.762 222 E HN 0.614 nan 8.360 nan 0.000 0.451 223 L N 1.013 122.317 121.223 0.134 0.000 2.189 223 L HA -0.271 4.074 4.340 0.009 0.000 0.214 223 L C 2.555 179.504 176.870 0.132 0.000 1.097 223 L CA 1.223 56.132 54.840 0.116 0.000 0.764 223 L CB -0.412 41.672 42.059 0.041 0.000 0.900 223 L HN 0.227 nan 8.230 nan 0.000 0.436 224 Q N -1.021 118.835 119.800 0.094 0.000 2.096 224 Q HA -0.112 4.234 4.340 0.009 0.000 0.197 224 Q C 2.392 178.440 176.000 0.079 0.000 0.964 224 Q CA 1.085 56.931 55.803 0.072 0.000 0.838 224 Q CB -0.031 28.733 28.738 0.044 0.000 0.906 224 Q HN 0.344 nan 8.270 nan 0.000 0.444 225 V N 0.442 120.410 119.914 0.090 0.000 2.237 225 V HA -0.294 3.831 4.120 0.009 0.000 0.245 225 V C 2.012 178.162 176.094 0.093 0.000 1.046 225 V CA 2.055 64.400 62.300 0.075 0.000 1.007 225 V CB -0.764 31.104 31.823 0.075 0.000 0.638 225 V HN 0.373 nan 8.190 nan 0.000 0.445 226 Y N 2.258 122.569 120.300 0.018 0.000 2.139 226 Y HA -0.362 4.195 4.550 0.011 0.000 0.282 226 Y C 2.533 178.441 175.900 0.014 0.000 1.179 226 Y CA 2.447 60.557 58.100 0.018 0.000 1.161 226 Y CB -0.395 38.080 38.460 0.025 0.000 0.970 226 Y HN 0.480 nan 8.280 nan 0.000 0.511 227 N N 0.058 118.844 118.700 0.144 0.000 2.188 227 N HA -0.189 4.557 4.740 0.009 0.000 0.184 227 N C 1.280 176.769 175.510 -0.035 0.000 1.018 227 N CA 1.891 54.972 53.050 0.051 0.000 0.858 227 N CB -0.562 37.990 38.487 0.107 0.000 0.989 227 N HN 0.358 nan 8.380 nan 0.000 0.426 228 N N 0.481 119.170 118.700 -0.018 0.000 2.270 228 N HA -0.125 4.621 4.740 0.009 0.000 0.181 228 N C 1.481 176.953 175.510 -0.064 0.000 1.016 228 N CA 0.733 53.764 53.050 -0.030 0.000 0.870 228 N CB -0.202 38.279 38.487 -0.009 0.000 0.979 228 N HN 0.574 nan 8.380 nan 0.000 0.431 229 K N 1.589 121.932 120.400 -0.095 0.000 2.001 229 K HA -0.058 4.268 4.320 0.009 0.000 0.208 229 K C 2.163 178.663 176.600 -0.167 0.000 1.048 229 K CA 0.712 56.926 56.287 -0.122 0.000 0.932 229 K CB -0.405 32.014 32.500 -0.134 0.000 0.715 229 K HN 0.057 nan 8.250 nan 0.000 0.437 230 L N 1.298 122.359 121.223 -0.271 0.000 2.021 230 L HA -0.254 4.092 4.340 0.009 0.000 0.215 230 L C 2.209 179.000 176.870 -0.132 0.000 1.074 230 L CA 1.834 56.523 54.840 -0.251 0.000 0.760 230 L CB -0.305 41.571 42.059 -0.305 0.000 0.889 230 L HN 0.321 nan 8.230 nan 0.000 0.433 231 E N 0.140 120.279 120.200 -0.102 0.000 2.106 231 E HA -0.216 4.140 4.350 0.009 0.000 0.192 231 E C 2.542 179.103 176.600 -0.065 0.000 0.984 231 E CA 1.559 57.917 56.400 -0.070 0.000 0.806 231 E CB -0.308 29.360 29.700 -0.053 0.000 0.750 231 E HN 0.685 nan 8.360 nan 0.000 0.458 232 R N 1.780 122.241 120.500 -0.066 0.000 2.075 232 R HA -0.135 4.211 4.340 0.009 0.000 0.232 232 R C 1.814 178.081 176.300 -0.056 0.000 1.126 232 R CA 1.865 57.932 56.100 -0.054 0.000 0.963 232 R CB -1.310 28.962 30.300 -0.047 0.000 0.858 232 R HN 0.126 nan 8.270 nan 0.000 0.435 233 D N 0.811 121.171 120.400 -0.066 0.000 2.144 233 D HA -0.070 4.576 4.640 0.009 0.000 0.199 233 D C 2.046 178.309 176.300 -0.060 0.000 0.984 233 D CA 1.169 55.133 54.000 -0.060 0.000 0.834 233 D CB -0.144 40.617 40.800 -0.067 0.000 0.955 233 D HN 0.424 nan 8.370 nan 0.000 0.465 234 L N 0.506 121.688 121.223 -0.069 0.000 2.027 234 L HA -0.189 4.157 4.340 0.009 0.000 0.206 234 L C 2.550 179.366 176.870 -0.090 0.000 1.074 234 L CA 1.153 55.945 54.840 -0.081 0.000 0.745 234 L CB -0.377 41.634 42.059 -0.079 0.000 0.898 234 L HN 0.001 nan 8.230 nan 0.000 0.433 235 Q N -0.379 119.377 119.800 -0.074 0.000 2.124 235 Q HA -0.174 4.171 4.340 0.009 0.000 0.202 235 Q C 1.954 177.921 176.000 -0.055 0.000 0.977 235 Q CA 1.252 57.015 55.803 -0.065 0.000 0.850 235 Q CB -0.156 28.552 28.738 -0.050 0.000 0.901 235 Q HN 0.498 nan 8.270 nan 0.000 0.429 236 N N 0.774 119.446 118.700 -0.047 0.000 2.270 236 N HA -0.121 4.624 4.740 0.009 0.000 0.181 236 N C 1.601 177.089 175.510 -0.037 0.000 1.016 236 N CA 0.971 54.000 53.050 -0.035 0.000 0.870 236 N CB 0.007 38.477 38.487 -0.029 0.000 0.979 236 N HN 0.145 nan 8.380 nan 0.000 0.431 237 K N 1.485 121.856 120.400 -0.050 0.000 2.002 237 K HA 0.018 4.343 4.320 0.009 0.000 0.209 237 K C 2.012 178.575 176.600 -0.062 0.000 1.048 237 K CA 0.863 57.119 56.287 -0.052 0.000 0.930 237 K CB -0.214 32.249 32.500 -0.061 0.000 0.714 237 K HN 0.024 nan 8.250 nan 0.000 0.438 238 I N 0.625 121.141 120.570 -0.090 0.000 2.091 238 I HA -0.254 3.922 4.170 0.009 0.000 0.239 238 I C 2.456 178.539 176.117 -0.057 0.000 1.061 238 I CA 1.674 62.914 61.300 -0.100 0.000 1.317 238 I CB -0.915 37.011 38.000 -0.123 0.000 1.031 238 I HN 0.480 nan 8.210 nan 0.000 0.401 239 G N 0.471 109.246 108.800 -0.042 0.000 2.440 239 G HA2 -0.317 3.648 3.960 0.009 0.000 0.218 239 G HA3 -0.317 3.648 3.960 0.009 0.000 0.218 239 G C 1.807 176.707 174.900 -0.001 0.000 1.154 239 G CA 1.277 46.365 45.100 -0.019 0.000 0.767 239 G HN 0.525 nan 8.290 nan 0.000 0.552 240 S N 1.093 116.791 115.700 -0.003 0.000 2.383 240 S HA -0.087 4.388 4.470 0.009 0.000 0.227 240 S C 2.340 176.953 174.600 0.023 0.000 1.026 240 S CA 1.584 59.794 58.200 0.016 0.000 0.981 240 S CB -0.426 62.777 63.200 0.005 0.000 0.818 240 S HN 0.615 nan 8.310 nan 0.000 0.472 241 L N 0.250 121.473 121.223 -0.001 0.000 2.395 241 L HA 0.298 4.643 4.340 0.009 0.000 0.218 241 L C 2.066 178.940 176.870 0.006 0.000 1.130 241 L CA 1.398 56.238 54.840 -0.000 0.000 0.826 241 L CB -1.574 40.471 42.059 -0.023 0.000 0.941 241 L HN 0.105 nan 8.230 nan 0.000 0.451 242 T N -0.510 114.044 114.554 -0.000 0.000 2.770 242 T HA -0.064 4.292 4.350 0.009 0.000 0.263 242 T C 1.997 176.702 174.700 0.007 0.000 1.039 242 T CA 1.636 63.732 62.100 -0.007 0.000 1.142 242 T CB -0.213 68.643 68.868 -0.019 0.000 0.868 242 T HN 0.463 nan 8.240 nan 0.000 0.435 243 S N 1.183 116.908 115.700 0.042 0.000 2.355 243 S HA -0.107 4.369 4.470 0.009 0.000 0.222 243 S C 2.366 177.085 174.600 0.198 0.000 1.031 243 S CA 1.199 59.459 58.200 0.099 0.000 0.993 243 S CB -0.555 62.752 63.200 0.177 0.000 0.859 243 S HN 0.479 nan 8.310 nan 0.000 0.453 244 S N 1.512 117.319 115.700 0.178 0.000 2.359 244 S HA -0.141 4.335 4.470 0.009 0.000 0.222 244 S C 1.815 176.530 174.600 0.193 0.000 1.038 244 S CA 1.514 59.831 58.200 0.196 0.000 1.051 244 S CB -0.621 62.635 63.200 0.094 0.000 0.944 244 S HN 0.464 nan 8.310 nan 0.000 0.433 245 I N 1.291 121.924 120.570 0.106 0.000 2.163 245 I HA -0.202 3.974 4.170 0.009 0.000 0.243 245 I C 2.629 178.810 176.117 0.107 0.000 1.085 245 I CA 1.741 63.107 61.300 0.110 0.000 1.347 245 I CB -0.534 37.495 38.000 0.048 0.000 1.044 245 I HN 0.436 nan 8.210 nan 0.000 0.408 246 E N -0.139 120.057 120.200 -0.007 0.000 2.160 246 E HA -0.249 4.107 4.350 0.009 0.000 0.195 246 E C 2.028 178.506 176.600 -0.203 0.000 0.991 246 E CA 1.568 57.873 56.400 -0.158 0.000 0.810 246 E CB -0.153 29.363 29.700 -0.307 0.000 0.742 246 E HN 0.569 nan 8.360 nan 0.000 0.466 247 W N -0.579 120.755 121.300 0.056 0.000 2.476 247 W HA -0.091 4.568 4.660 -0.002 0.000 0.281 247 W C 2.093 178.653 176.519 0.068 0.000 1.230 247 W CA 0.166 57.540 57.345 0.048 0.000 1.287 247 W CB -0.209 29.279 29.460 0.046 0.000 1.108 247 W HN 0.142 nan 8.180 nan 0.000 0.567 248 Y N 0.658 121.067 120.300 0.182 0.000 2.200 248 Y HA -0.222 4.333 4.550 0.008 0.000 0.290 248 Y C 2.286 178.220 175.900 0.058 0.000 1.137 248 Y CA 1.545 59.707 58.100 0.104 0.000 1.163 248 Y CB -0.784 37.714 38.460 0.064 0.000 0.988 248 Y HN -0.075 nan 8.280 nan 0.000 0.518 249 L N 0.900 122.133 121.223 0.018 0.000 2.131 249 L HA -0.156 4.190 4.340 0.009 0.000 0.210 249 L C 2.170 178.973 176.870 -0.111 0.000 1.092 249 L CA 1.707 56.498 54.840 -0.081 0.000 0.759 249 L CB -0.566 41.477 42.059 -0.026 0.000 0.903 249 L HN 0.123 nan 8.230 nan 0.000 0.435 250 R N -0.762 119.702 120.500 -0.061 0.000 2.189 250 R HA -0.012 4.333 4.340 0.009 0.000 0.218 250 R C 2.091 178.373 176.300 -0.029 0.000 1.074 250 R CA 1.063 57.143 56.100 -0.033 0.000 0.991 250 R CB -0.384 29.929 30.300 0.021 0.000 0.883 250 R HN 0.632 nan 8.270 nan 0.000 0.457 251 S N -0.421 115.235 115.700 -0.073 0.000 2.603 251 S HA 0.109 4.585 4.470 0.009 0.000 0.220 251 S C 0.929 175.436 174.600 -0.154 0.000 0.967 251 S CA -0.012 58.132 58.200 -0.093 0.000 0.920 251 S CB 0.126 63.267 63.200 -0.097 0.000 0.773 251 S HN -0.013 nan 8.310 nan 0.000 0.529 252 M N 1.463 120.955 119.600 -0.181 0.000 2.371 252 M HA 0.411 4.897 4.480 0.009 0.000 0.301 252 M C 1.096 177.346 176.300 -0.083 0.000 1.173 252 M CA -0.176 55.029 55.300 -0.158 0.000 1.020 252 M CB 0.409 32.905 32.600 -0.174 0.000 1.490 252 M HN 0.120 nan 8.290 nan 0.000 0.485 253 E N 0.855 121.019 120.200 -0.061 0.000 2.479 253 E HA 0.215 4.571 4.350 0.009 0.000 0.193 253 E C -0.015 176.570 176.600 -0.026 0.000 1.049 253 E CA -0.037 56.343 56.400 -0.034 0.000 0.870 253 E CB 0.090 29.777 29.700 -0.021 0.000 0.944 253 E HN 0.528 nan 8.360 nan 0.000 0.492 254 L N 2.043 123.246 121.223 -0.033 0.000 2.543 254 L HA -0.093 4.252 4.340 0.009 0.000 0.285 254 L C 0.593 177.453 176.870 -0.017 0.000 1.236 254 L CA 0.148 54.975 54.840 -0.021 0.000 0.871 254 L CB 0.025 42.068 42.059 -0.027 0.000 1.121 254 L HN -0.113 nan 8.230 nan 0.000 0.501 255 D N 3.635 124.030 120.400 -0.008 0.000 2.443 255 D HA -0.021 4.625 4.640 0.009 0.000 0.234 255 D C -1.380 174.913 176.300 -0.013 0.000 1.172 255 D CA -0.648 53.348 54.000 -0.007 0.000 0.878 255 D CB 0.521 41.320 40.800 -0.001 0.000 1.204 255 D HN 0.298 nan 8.370 nan 0.000 0.453 256 P HA -0.126 nan 4.420 nan 0.000 0.218 256 P C 0.654 177.943 177.300 -0.018 0.000 1.148 256 P CA 1.205 64.294 63.100 -0.018 0.000 0.822 256 P CB 0.279 31.971 31.700 -0.014 0.000 0.784 257 E N -0.700 119.492 120.200 -0.012 0.000 2.047 257 E HA -0.111 4.245 4.350 0.009 0.000 0.191 257 E C 1.984 178.577 176.600 -0.011 0.000 0.987 257 E CA 0.911 57.305 56.400 -0.011 0.000 0.799 257 E CB -0.875 28.822 29.700 -0.005 0.000 0.752 257 E HN 0.228 nan 8.360 nan 0.000 0.449 258 I N 0.919 121.484 120.570 -0.008 0.000 2.226 258 I HA -0.317 3.859 4.170 0.009 0.000 0.245 258 I C 2.061 178.168 176.117 -0.016 0.000 1.100 258 I CA 1.303 62.599 61.300 -0.007 0.000 1.374 258 I CB -0.203 37.796 38.000 -0.001 0.000 1.057 258 I HN 0.057 nan 8.210 nan 0.000 0.413 259 K N 0.760 121.145 120.400 -0.025 0.000 2.057 259 K HA -0.095 4.231 4.320 0.009 0.000 0.206 259 K C 2.294 178.868 176.600 -0.044 0.000 1.050 259 K CA 1.381 57.645 56.287 -0.039 0.000 0.935 259 K CB -0.258 32.213 32.500 -0.048 0.000 0.715 259 K HN 0.288 nan 8.250 nan 0.000 0.439 260 A N 1.954 124.751 122.820 -0.038 0.000 1.902 260 A HA -0.247 4.079 4.320 0.009 0.000 0.217 260 A C 2.029 179.593 177.584 -0.034 0.000 1.181 260 A CA 1.956 53.969 52.037 -0.040 0.000 0.623 260 A CB -0.569 18.412 19.000 -0.031 0.000 0.818 260 A HN 0.340 nan 8.150 nan 0.000 0.443 261 D N 0.006 120.392 120.400 -0.024 0.000 2.144 261 D HA -0.125 4.521 4.640 0.009 0.000 0.199 261 D C 1.864 178.153 176.300 -0.019 0.000 0.984 261 D CA 1.345 55.335 54.000 -0.017 0.000 0.834 261 D CB -0.117 40.678 40.800 -0.008 0.000 0.955 261 D HN 0.518 nan 8.370 nan 0.000 0.465 262 I N 0.546 121.103 120.570 -0.022 0.000 2.286 262 I HA -0.147 4.029 4.170 0.009 0.000 0.245 262 I C 2.427 178.524 176.117 -0.032 0.000 1.104 262 I CA 0.607 61.894 61.300 -0.020 0.000 1.397 262 I CB -0.270 37.720 38.000 -0.016 0.000 1.072 262 I HN -0.016 nan 8.210 nan 0.000 0.417 263 E N 0.650 120.820 120.200 -0.049 0.000 2.085 263 E HA -0.318 4.038 4.350 0.009 0.000 0.194 263 E C 2.140 178.706 176.600 -0.055 0.000 0.994 263 E CA 1.297 57.656 56.400 -0.069 0.000 0.801 263 E CB -0.120 29.522 29.700 -0.097 0.000 0.743 263 E HN 0.471 nan 8.360 nan 0.000 0.453 264 Q N 0.746 120.519 119.800 -0.044 0.000 2.152 264 Q HA -0.265 4.080 4.340 0.009 0.000 0.206 264 Q C 1.971 177.954 176.000 -0.028 0.000 0.985 264 Q CA 1.683 57.465 55.803 -0.035 0.000 0.863 264 Q CB 0.074 28.796 28.738 -0.027 0.000 0.904 264 Q HN 0.340 nan 8.270 nan 0.000 0.422 265 Q N -0.480 119.306 119.800 -0.024 0.000 2.187 265 Q HA -0.076 4.269 4.340 0.009 0.000 0.199 265 Q C 2.052 178.041 176.000 -0.019 0.000 0.957 265 Q CA 0.623 56.416 55.803 -0.017 0.000 0.857 265 Q CB 0.215 28.946 28.738 -0.010 0.000 0.929 265 Q HN 0.415 nan 8.270 nan 0.000 0.453 266 I N 2.219 122.773 120.570 -0.027 0.000 2.193 266 I HA -0.206 3.970 4.170 0.009 0.000 0.240 266 I C 1.600 177.697 176.117 -0.034 0.000 1.084 266 I CA 1.231 62.513 61.300 -0.029 0.000 1.365 266 I CB -1.212 36.766 38.000 -0.037 0.000 1.064 266 I HN 0.337 nan 8.210 nan 0.000 0.410 267 N N -0.081 118.593 118.700 -0.043 0.000 2.567 267 N HA -0.100 4.646 4.740 0.009 0.000 0.195 267 N C 1.279 176.772 175.510 -0.029 0.000 1.242 267 N CA 0.599 53.624 53.050 -0.041 0.000 0.884 267 N CB -0.409 38.047 38.487 -0.052 0.000 1.007 267 N HN 0.114 nan 8.380 nan 0.000 0.450 268 S N -0.397 115.288 115.700 -0.025 0.000 2.517 268 S HA 0.278 4.754 4.470 0.009 0.000 0.214 268 S C 0.549 175.141 174.600 -0.014 0.000 0.991 268 S CA -0.681 57.508 58.200 -0.018 0.000 0.906 268 S CB -0.226 62.964 63.200 -0.017 0.000 0.789 268 S HN 0.302 nan 8.310 nan 0.000 0.513 269 I N 2.721 123.281 120.570 -0.016 0.000 2.752 269 I HA 0.013 4.189 4.170 0.009 0.000 0.287 269 I C 0.446 176.557 176.117 -0.009 0.000 1.188 269 I CA -0.004 61.288 61.300 -0.013 0.000 1.427 269 I CB 0.303 38.288 38.000 -0.024 0.000 1.365 269 I HN 0.212 nan 8.210 nan 0.000 0.585 270 D N 5.528 125.931 120.400 0.006 0.000 2.358 270 D HA 0.116 4.762 4.640 0.009 0.000 0.258 270 D C 0.505 176.800 176.300 -0.009 0.000 1.223 270 D CA 0.090 54.102 54.000 0.020 0.000 0.886 270 D CB 1.395 42.243 40.800 0.080 0.000 1.120 270 D HN 0.662 nan 8.370 nan 0.000 0.482 271 A N 4.299 127.110 122.820 -0.014 0.000 2.238 271 A HA 0.082 4.408 4.320 0.009 0.000 0.210 271 A C 1.916 179.480 177.584 -0.033 0.000 1.179 271 A CA 0.130 52.149 52.037 -0.030 0.000 0.827 271 A CB 0.061 19.047 19.000 -0.024 0.000 0.856 271 A HN 0.692 nan 8.150 nan 0.000 0.488 272 I N -0.868 119.690 120.570 -0.020 0.000 2.522 272 I HA 0.020 4.196 4.170 0.009 0.000 0.240 272 I C 0.734 176.825 176.117 -0.044 0.000 1.078 272 I CA 0.184 61.469 61.300 -0.025 0.000 1.422 272 I CB -0.142 37.852 38.000 -0.010 0.000 1.188 272 I HN 0.204 nan 8.210 nan 0.000 0.442 273 N N 2.023 120.696 118.700 -0.046 0.000 2.420 273 N HA 0.136 4.882 4.740 0.009 0.000 0.249 273 N C -2.046 173.407 175.510 -0.094 0.000 1.033 273 N CA -1.773 51.212 53.050 -0.108 0.000 0.944 273 N CB 1.746 40.092 38.487 -0.236 0.000 1.113 273 N HN -0.125 nan 8.380 nan 0.000 0.502 274 P HA -0.074 nan 4.420 nan 0.000 0.216 274 P C 1.505 178.799 177.300 -0.011 0.000 1.150 274 P CA 0.972 64.000 63.100 -0.120 0.000 0.837 274 P CB 0.394 32.040 31.700 -0.090 0.000 0.786 275 L N -1.843 119.414 121.223 0.056 0.000 2.083 275 L HA -0.208 4.137 4.340 0.009 0.000 0.209 275 L C 2.386 179.399 176.870 0.239 0.000 1.083 275 L CA 1.614 56.563 54.840 0.181 0.000 0.752 275 L CB -0.930 41.153 42.059 0.039 0.000 0.899 275 L HN 0.205 nan 8.230 nan 0.000 0.433 276 H N -1.186 117.927 119.070 0.071 0.000 2.448 276 H HA 0.028 4.589 4.556 0.009 0.000 0.292 276 H C 2.339 177.684 175.328 0.028 0.000 1.035 276 H CA 0.429 56.505 56.048 0.048 0.000 1.349 276 H CB 0.242 30.016 29.762 0.021 0.000 1.425 276 H HN 0.359 nan 8.280 nan 0.000 0.539 277 A N 1.077 123.952 122.820 0.091 0.000 1.877 277 A HA -0.180 4.146 4.320 0.009 0.000 0.216 277 A C 1.987 179.562 177.584 -0.015 0.000 1.186 277 A CA 1.227 53.244 52.037 -0.034 0.000 0.620 277 A CB -1.050 17.840 19.000 -0.184 0.000 0.822 277 A HN 0.336 nan 8.150 nan 0.000 0.443 278 F N 0.403 120.377 119.950 0.040 0.000 2.126 278 F HA -0.241 4.293 4.527 0.012 0.000 0.299 278 F C 2.245 178.063 175.800 0.030 0.000 1.096 278 F CA 1.478 59.495 58.000 0.028 0.000 1.255 278 F CB -0.107 38.907 39.000 0.024 0.000 0.997 278 F HN 0.234 nan 8.300 nan 0.000 0.479 279 D N 0.012 120.559 120.400 0.246 0.000 2.178 279 D HA -0.148 4.498 4.640 0.009 0.000 0.202 279 D C 1.688 178.040 176.300 0.087 0.000 0.974 279 D CA 1.225 55.309 54.000 0.141 0.000 0.841 279 D CB -0.398 40.471 40.800 0.115 0.000 0.953 279 D HN 0.314 nan 8.370 nan 0.000 0.478 280 D N 0.230 120.674 120.400 0.074 0.000 2.149 280 D HA -0.087 4.559 4.640 0.009 0.000 0.201 280 D C 2.175 178.499 176.300 0.039 0.000 0.972 280 D CA 0.094 54.117 54.000 0.037 0.000 0.835 280 D CB -0.080 40.733 40.800 0.021 0.000 0.966 280 D HN 0.098 nan 8.370 nan 0.000 0.476 281 L N 1.461 122.718 121.223 0.056 0.000 2.046 281 L HA -0.137 4.209 4.340 0.009 0.000 0.208 281 L C 2.262 179.170 176.870 0.062 0.000 1.077 281 L CA 1.526 56.400 54.840 0.056 0.000 0.747 281 L CB -0.927 41.182 42.059 0.083 0.000 0.896 281 L HN 0.087 nan 8.230 nan 0.000 0.432 282 E N -1.486 118.763 120.200 0.081 0.000 2.077 282 E HA -0.236 4.120 4.350 0.009 0.000 0.193 282 E C 2.325 178.949 176.600 0.039 0.000 0.989 282 E CA 1.400 57.836 56.400 0.059 0.000 0.800 282 E CB 0.025 29.761 29.700 0.060 0.000 0.746 282 E HN 0.412 nan 8.360 nan 0.000 0.452 283 S N -0.490 115.231 115.700 0.035 0.000 2.368 283 S HA -0.119 4.356 4.470 0.009 0.000 0.225 283 S C 2.041 176.653 174.600 0.020 0.000 1.030 283 S CA 1.213 59.426 58.200 0.023 0.000 0.999 283 S CB -0.200 63.010 63.200 0.016 0.000 0.844 283 S HN 0.228 nan 8.310 nan 0.000 0.459 284 V N 2.153 122.079 119.914 0.020 0.000 2.287 284 V HA -0.173 3.952 4.120 0.009 0.000 0.248 284 V C 2.302 178.406 176.094 0.017 0.000 1.053 284 V CA 2.086 64.395 62.300 0.014 0.000 1.027 284 V CB -0.639 31.190 31.823 0.011 0.000 0.646 284 V HN 0.524 nan 8.190 nan 0.000 0.447 285 I N -0.641 119.941 120.570 0.021 0.000 2.208 285 I HA -0.271 3.905 4.170 0.009 0.000 0.245 285 I C 2.769 178.899 176.117 0.022 0.000 1.097 285 I CA 1.615 62.926 61.300 0.019 0.000 1.363 285 I CB -0.432 37.581 38.000 0.022 0.000 1.051 285 I HN 0.234 nan 8.210 nan 0.000 0.413 286 R N 0.496 121.011 120.500 0.025 0.000 2.081 286 R HA -0.129 4.217 4.340 0.009 0.000 0.235 286 R C 2.060 178.379 176.300 0.031 0.000 1.131 286 R CA 1.358 57.474 56.100 0.027 0.000 0.960 286 R CB -0.344 29.970 30.300 0.023 0.000 0.856 286 R HN 0.404 nan 8.270 nan 0.000 0.436 287 N N 0.740 119.456 118.700 0.027 0.000 2.244 287 N HA -0.092 4.654 4.740 0.009 0.000 0.183 287 N C 1.837 177.370 175.510 0.039 0.000 1.016 287 N CA 0.926 53.994 53.050 0.030 0.000 0.866 287 N CB -0.112 38.387 38.487 0.021 0.000 0.980 287 N HN 0.182 nan 8.380 nan 0.000 0.430 288 L N 0.525 121.768 121.223 0.033 0.000 2.056 288 L HA -0.040 4.306 4.340 0.009 0.000 0.207 288 L C 2.119 179.031 176.870 0.070 0.000 1.078 288 L CA 0.770 55.630 54.840 0.035 0.000 0.749 288 L CB -0.277 41.786 42.059 0.006 0.000 0.901 288 L HN 0.096 nan 8.230 nan 0.000 0.433 289 I N -1.014 119.597 120.570 0.068 0.000 2.179 289 I HA -0.336 3.840 4.170 0.009 0.000 0.242 289 I C 2.842 179.033 176.117 0.124 0.000 1.088 289 I CA 1.532 62.897 61.300 0.108 0.000 1.357 289 I CB -0.301 37.741 38.000 0.070 0.000 1.051 289 I HN 0.246 nan 8.210 nan 0.000 0.409 290 S N 0.616 116.366 115.700 0.083 0.000 2.368 290 S HA -0.221 4.255 4.470 0.009 0.000 0.225 290 S C 1.673 176.325 174.600 0.088 0.000 1.030 290 S CA 1.893 60.136 58.200 0.072 0.000 0.999 290 S CB -0.295 62.935 63.200 0.050 0.000 0.844 290 S HN 0.375 nan 8.310 nan 0.000 0.459 291 D N -0.304 120.155 120.400 0.098 0.000 2.144 291 D HA -0.061 4.585 4.640 0.009 0.000 0.200 291 D C 1.611 178.013 176.300 0.170 0.000 0.978 291 D CA 0.989 55.053 54.000 0.106 0.000 0.833 291 D CB -0.588 40.264 40.800 0.087 0.000 0.961 291 D HN 0.525 nan 8.370 nan 0.000 0.470 292 Y N 1.922 122.242 120.300 0.032 0.000 2.181 292 Y HA -0.207 4.349 4.550 0.010 0.000 0.288 292 Y C 1.946 177.893 175.900 0.078 0.000 1.146 292 Y CA 1.617 59.739 58.100 0.036 0.000 1.164 292 Y CB -0.568 37.894 38.460 0.002 0.000 0.982 292 Y HN -0.074 nan 8.280 nan 0.000 0.515 293 D N -0.526 119.917 120.400 0.073 0.000 2.104 293 D HA -0.189 4.456 4.640 0.009 0.000 0.194 293 D C 1.979 178.317 176.300 0.064 0.000 0.994 293 D CA 1.919 55.929 54.000 0.017 0.000 0.830 293 D CB -0.059 40.770 40.800 0.048 0.000 0.959 293 D HN 0.334 nan 8.370 nan 0.000 0.452 294 K N -0.617 119.824 120.400 0.069 0.000 2.057 294 K HA -0.097 4.229 4.320 0.009 0.000 0.206 294 K C 2.066 178.703 176.600 0.061 0.000 1.050 294 K CA 0.841 57.163 56.287 0.059 0.000 0.935 294 K CB -0.239 32.293 32.500 0.053 0.000 0.715 294 K HN 0.175 nan 8.250 nan 0.000 0.439 295 L N 0.607 121.879 121.223 0.082 0.000 2.093 295 L HA -0.097 4.249 4.340 0.009 0.000 0.208 295 L C 1.991 178.919 176.870 0.097 0.000 1.085 295 L CA 1.422 56.315 54.840 0.090 0.000 0.755 295 L CB -0.524 41.609 42.059 0.123 0.000 0.904 295 L HN 0.057 nan 8.230 nan 0.000 0.435 296 F N -0.717 119.154 119.950 -0.132 0.000 2.171 296 F HA -0.207 4.326 4.527 0.009 0.000 0.300 296 F C 2.033 177.822 175.800 -0.018 0.000 1.090 296 F CA 1.452 59.356 58.000 -0.159 0.000 1.293 296 F CB -0.298 38.477 39.000 -0.376 0.000 1.013 296 F HN 0.111 nan 8.300 nan 0.000 0.486 297 L N -0.168 121.026 121.223 -0.049 0.000 2.093 297 L HA -0.174 4.172 4.340 0.009 0.000 0.208 297 L C 2.341 179.134 176.870 -0.129 0.000 1.085 297 L CA 1.630 56.395 54.840 -0.125 0.000 0.755 297 L CB -0.694 41.355 42.059 -0.018 0.000 0.904 297 L HN 0.174 nan 8.230 nan 0.000 0.435 298 M N -2.598 116.971 119.600 -0.052 0.000 2.254 298 M HA -0.202 4.284 4.480 0.009 0.000 0.265 298 M C 2.193 178.456 176.300 -0.062 0.000 1.066 298 M CA 1.431 56.707 55.300 -0.041 0.000 1.123 298 M CB -0.434 32.171 32.600 0.008 0.000 1.388 298 M HN 0.230 nan 8.290 nan 0.000 0.425 299 F N 1.731 121.548 119.950 -0.222 0.000 2.134 299 F HA -0.179 4.354 4.527 0.010 0.000 0.299 299 F C 2.127 177.721 175.800 -0.343 0.000 1.097 299 F CA 1.713 59.556 58.000 -0.260 0.000 1.264 299 F CB -0.182 38.640 39.000 -0.297 0.000 1.001 299 F HN -0.067 nan 8.300 nan 0.000 0.479 300 K N -0.144 119.881 120.400 -0.625 0.000 2.148 300 K HA -0.032 4.294 4.320 0.009 0.000 0.204 300 K C 2.362 178.741 176.600 -0.369 0.000 1.050 300 K CA 0.993 56.903 56.287 -0.629 0.000 0.942 300 K CB -0.796 31.380 32.500 -0.540 0.000 0.724 300 K HN 0.449 nan 8.250 nan 0.000 0.446 301 G N 1.427 110.063 108.800 -0.274 0.000 2.408 301 G HA2 -0.194 3.771 3.960 0.009 0.000 0.217 301 G HA3 -0.194 3.771 3.960 0.009 0.000 0.217 301 G C 1.478 176.266 174.900 -0.187 0.000 1.150 301 G CA 0.431 45.423 45.100 -0.180 0.000 0.776 301 G HN 0.081 nan 8.290 nan 0.000 0.542 302 L N 0.387 121.476 121.223 -0.222 0.000 2.131 302 L HA 0.062 4.408 4.340 0.009 0.000 0.206 302 L C 2.694 179.404 176.870 -0.266 0.000 1.087 302 L CA 0.095 54.811 54.840 -0.207 0.000 0.767 302 L CB -0.246 41.714 42.059 -0.165 0.000 0.917 302 L HN 0.079 nan 8.230 nan 0.000 0.441 303 I N 0.131 120.482 120.570 -0.365 0.000 2.286 303 I HA -0.315 3.860 4.170 0.009 0.000 0.248 303 I C 2.467 178.466 176.117 -0.197 0.000 1.115 303 I CA 1.578 62.687 61.300 -0.319 0.000 1.392 303 I CB -0.751 36.983 38.000 -0.442 0.000 1.065 303 I HN 0.450 nan 8.210 nan 0.000 0.418 304 Q N 0.318 120.011 119.800 -0.178 0.000 2.435 304 Q HA -0.071 4.275 4.340 0.009 0.000 0.207 304 Q C 2.095 178.022 176.000 -0.121 0.000 0.956 304 Q CA 0.667 56.400 55.803 -0.117 0.000 0.917 304 Q CB 0.239 28.920 28.738 -0.095 0.000 0.997 304 Q HN 0.374 nan 8.270 nan 0.000 0.497 305 R N -1.327 119.078 120.500 -0.158 0.000 2.237 305 R HA 0.168 4.514 4.340 0.009 0.000 0.195 305 R C 1.325 177.505 176.300 -0.200 0.000 0.956 305 R CA 0.648 56.659 56.100 -0.148 0.000 1.029 305 R CB 0.581 30.802 30.300 -0.132 0.000 0.972 305 R HN 0.044 nan 8.270 nan 0.000 0.493 306 S N 1.304 116.816 115.700 -0.314 0.000 2.605 306 S HA 0.060 4.536 4.470 0.009 0.000 0.217 306 S C 0.037 174.338 174.600 -0.498 0.000 0.958 306 S CA -0.184 57.694 58.200 -0.537 0.000 0.919 306 S CB 0.033 62.680 63.200 -0.922 0.000 0.780 306 S HN 0.287 nan 8.310 nan 0.000 0.507 307 N N 1.285 119.858 118.700 -0.213 0.000 2.714 307 N HA -0.181 4.565 4.740 0.009 0.000 0.252 307 N C -0.701 174.917 175.510 0.179 0.000 1.014 307 N CA 0.915 53.945 53.050 -0.033 0.000 0.735 307 N CB -1.550 36.934 38.487 -0.006 0.000 0.924 307 N HN 0.617 nan 8.380 nan 0.000 0.540 308 Y N -0.352 119.911 120.300 -0.062 0.000 2.732 308 Y HA 0.496 5.052 4.550 0.009 0.000 0.327 308 Y C 0.894 176.757 175.900 -0.063 0.000 1.162 308 Y CA -1.093 56.973 58.100 -0.056 0.000 1.238 308 Y CB 1.314 39.738 38.460 -0.060 0.000 1.443 308 Y HN -0.106 nan 8.280 nan 0.000 0.584 309 Q N 0.036 119.908 119.800 0.120 0.000 2.456 309 Q HA 0.287 4.633 4.340 0.009 0.000 0.284 309 Q C -1.951 174.084 176.000 0.058 0.000 1.061 309 Q CA -0.998 54.818 55.803 0.022 0.000 0.799 309 Q CB 3.465 32.170 28.738 -0.055 0.000 1.445 309 Q HN 0.551 nan 8.270 nan 0.000 0.411 310 Y N -1.472 118.803 120.300 -0.042 0.000 2.598 310 Y HA 0.885 5.441 4.550 0.010 0.000 0.340 310 Y C -0.515 175.330 175.900 -0.092 0.000 1.038 310 Y CA -0.733 57.359 58.100 -0.013 0.000 1.100 310 Y CB 1.789 40.307 38.460 0.098 0.000 1.281 310 Y HN 0.714 nan 8.280 nan 0.000 0.488 311 S N 0.512 116.153 115.700 -0.098 0.000 2.661 311 S HA 0.734 5.210 4.470 0.009 0.000 0.268 311 S C -1.727 172.622 174.600 -0.419 0.000 1.162 311 S CA -0.965 57.072 58.200 -0.272 0.000 0.817 311 S CB 1.225 64.365 63.200 -0.101 0.000 1.141 311 S HN 0.653 nan 8.310 nan 0.000 0.477 312 F N 0.000 120.038 119.950 0.146 0.000 2.286 312 F HA 0.000 4.532 4.527 0.009 0.000 0.279 312 F CA 0.000 58.075 58.000 0.125 0.000 1.383 312 F CB 0.000 39.068 39.000 0.114 0.000 1.145 312 F HN 0.000 nan 8.300 nan 0.000 0.574