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 2ca1_1_B DATA FIRST_RESID 225 DATA SEQUENCE RRYCKRTIPP NYRVDQVFGP RTKGKEGNFG DDKMNEEGIK DGRVTAMLNL DATA SEQUENCE VPSSHACLFG SRVTPKLQLD GLHLRFEFTT VVPCDDPQFD NYVKICDQCV DATA SEQUENCE DG 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 225 R HA 0.000 nan 4.340 nan 0.000 0.208 225 R C 0.000 176.305 176.300 0.008 0.000 0.893 225 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 225 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 226 R N 3.706 124.216 120.500 0.017 0.000 2.538 226 R HA -0.020 4.319 4.340 -0.002 0.000 0.282 226 R C 0.468 176.810 176.300 0.070 0.000 1.009 226 R CA 0.347 56.479 56.100 0.052 0.000 1.063 226 R CB 0.265 30.590 30.300 0.043 0.000 0.945 226 R HN 0.752 nan 8.270 nan 0.000 0.414 227 Y N 4.555 124.850 120.300 -0.008 0.000 2.114 227 Y HA -0.381 4.167 4.550 -0.003 0.000 0.282 227 Y C 2.253 178.182 175.900 0.048 0.000 1.165 227 Y CA 2.116 60.214 58.100 -0.002 0.000 1.148 227 Y CB -0.215 38.251 38.460 0.010 0.000 0.972 227 Y HN 0.841 nan 8.280 nan 0.000 0.504 228 C N 0.292 119.634 119.300 0.070 0.000 2.443 228 C HA 0.012 4.471 4.460 -0.002 0.000 0.290 228 C C 1.760 176.705 174.990 -0.075 0.000 1.476 228 C CA 0.502 59.508 59.018 -0.020 0.000 1.772 228 C CB -0.964 26.812 27.740 0.060 0.000 1.714 228 C HN 0.388 nan 8.230 nan 0.000 0.562 229 K N 0.399 120.753 120.400 -0.075 0.000 2.374 229 K HA 0.223 4.542 4.320 -0.002 0.000 0.202 229 K C 0.721 177.271 176.600 -0.083 0.000 1.040 229 K CA -0.039 56.207 56.287 -0.068 0.000 1.085 229 K CB 0.040 32.512 32.500 -0.046 0.000 0.873 229 K HN 0.624 nan 8.250 nan 0.000 0.539 230 R N 1.392 121.807 120.500 -0.142 0.000 2.811 230 R HA 0.073 4.411 4.340 -0.002 0.000 0.265 230 R C 0.528 176.789 176.300 -0.065 0.000 1.026 230 R CA 0.713 56.694 56.100 -0.197 0.000 1.142 230 R CB 0.248 30.267 30.300 -0.470 0.000 1.027 230 R HN 0.087 nan 8.270 nan 0.000 0.465 231 T N -1.844 112.646 114.554 -0.107 0.000 2.901 231 T HA 0.540 4.889 4.350 -0.002 0.000 0.293 231 T C 0.011 174.673 174.700 -0.064 0.000 1.084 231 T CA -0.933 61.161 62.100 -0.010 0.000 1.008 231 T CB 1.162 70.010 68.868 -0.034 0.000 1.170 231 T HN 0.346 nan 8.240 nan 0.000 0.509 232 I N 3.128 123.720 120.570 0.037 0.000 2.297 232 I HA 0.353 4.521 4.170 -0.002 0.000 0.291 232 I C -1.945 174.169 176.117 -0.005 0.000 1.033 232 I CA -2.095 59.215 61.300 0.016 0.000 1.253 232 I CB 1.236 39.319 38.000 0.139 0.000 1.396 232 I HN 0.488 nan 8.210 nan 0.000 0.476 233 P HA 0.423 nan 4.420 nan 0.000 0.280 233 P C -2.707 174.681 177.300 0.148 0.000 1.272 233 P CA -2.048 61.054 63.100 0.003 0.000 0.819 233 P CB 0.103 31.750 31.700 -0.088 0.000 1.122 234 P HA 0.012 nan 4.420 nan 0.000 0.267 234 P C 0.111 177.518 177.300 0.179 0.000 1.200 234 P CA 0.612 63.790 63.100 0.130 0.000 0.772 234 P CB -0.116 31.633 31.700 0.081 0.000 0.855 235 N N -1.358 117.399 118.700 0.095 0.000 2.800 235 N HA -0.223 4.515 4.740 -0.002 0.000 0.250 235 N C -0.863 174.595 175.510 -0.087 0.000 1.078 235 N CA 1.157 54.207 53.050 0.001 0.000 0.804 235 N CB -2.030 36.423 38.487 -0.057 0.000 1.135 235 N HN 0.463 nan 8.380 nan 0.000 0.565 236 Y N 0.583 120.890 120.300 0.011 0.000 2.409 236 Y HA 0.416 4.964 4.550 -0.002 0.000 0.339 236 Y C 1.171 177.087 175.900 0.026 0.000 1.033 236 Y CA -0.698 57.408 58.100 0.011 0.000 1.094 236 Y CB 1.231 39.692 38.460 0.000 0.000 1.210 236 Y HN -0.223 nan 8.280 nan 0.000 0.456 237 R N 1.825 122.418 120.500 0.155 0.000 2.390 237 R HA 0.185 4.524 4.340 -0.002 0.000 0.291 237 R C 0.861 177.262 176.300 0.168 0.000 1.070 237 R CA -0.243 55.932 56.100 0.124 0.000 1.014 237 R CB 1.075 31.420 30.300 0.075 0.000 1.007 237 R HN 0.658 nan 8.270 nan 0.000 0.466 238 V N 2.510 122.524 119.914 0.166 0.000 2.277 238 V HA -0.343 3.775 4.120 -0.002 0.000 0.253 238 V C 1.962 178.194 176.094 0.230 0.000 1.067 238 V CA 2.435 64.871 62.300 0.226 0.000 1.047 238 V CB -0.535 31.411 31.823 0.205 0.000 0.649 238 V HN 0.895 nan 8.190 nan 0.000 0.447 239 D N -0.484 120.016 120.400 0.167 0.000 2.378 239 D HA -0.196 4.442 4.640 -0.002 0.000 0.222 239 D C 1.772 178.146 176.300 0.122 0.000 0.980 239 D CA 0.895 54.983 54.000 0.147 0.000 0.907 239 D CB -0.310 40.553 40.800 0.104 0.000 0.899 239 D HN 0.581 nan 8.370 nan 0.000 0.527 240 Q N -0.307 119.570 119.800 0.128 0.000 2.392 240 Q HA 0.128 4.466 4.340 -0.002 0.000 0.203 240 Q C 1.427 177.471 176.000 0.073 0.000 0.917 240 Q CA 0.133 56.013 55.803 0.128 0.000 0.939 240 Q CB 1.108 29.968 28.738 0.205 0.000 1.063 240 Q HN 0.231 nan 8.270 nan 0.000 0.516 241 V N -1.745 118.166 119.914 -0.005 0.000 3.137 241 V HA 0.071 4.190 4.120 -0.002 0.000 0.236 241 V C 0.666 176.536 176.094 -0.373 0.000 1.260 241 V CA 0.600 62.731 62.300 -0.282 0.000 1.244 241 V CB 0.231 31.753 31.823 -0.501 0.000 1.016 241 V HN 0.176 nan 8.190 nan 0.000 0.477 242 F N 1.102 121.113 119.950 0.101 0.000 2.654 242 F HA 0.654 5.179 4.527 -0.002 0.000 0.303 242 F C 1.261 177.158 175.800 0.161 0.000 1.099 242 F CA 0.360 58.459 58.000 0.164 0.000 1.270 242 F CB 0.567 39.622 39.000 0.092 0.000 1.024 242 F HN 0.275 nan 8.300 nan 0.000 0.548 243 G N 1.749 110.686 108.800 0.229 0.000 2.781 243 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.683 243 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.683 243 G C -2.842 172.141 174.900 0.139 0.000 1.390 243 G CA -1.403 43.792 45.100 0.157 0.000 0.850 243 G HN -0.010 nan 8.290 nan 0.000 0.557 244 P HA 0.140 nan 4.420 nan 0.000 0.265 244 P C -0.071 177.275 177.300 0.076 0.000 1.193 244 P CA 0.030 63.174 63.100 0.075 0.000 0.765 244 P CB 0.467 32.198 31.700 0.052 0.000 0.823 245 R N 2.283 122.821 120.500 0.065 0.000 2.404 245 R HA 0.155 4.493 4.340 -0.002 0.000 0.315 245 R C 1.135 177.458 176.300 0.038 0.000 1.032 245 R CA 0.339 56.471 56.100 0.053 0.000 0.992 245 R CB -0.720 29.598 30.300 0.029 0.000 0.959 245 R HN 0.570 nan 8.270 nan 0.000 0.428 246 T N -0.973 113.607 114.554 0.043 0.000 2.880 246 T HA 0.355 4.703 4.350 -0.002 0.000 0.279 246 T C 1.123 175.838 174.700 0.025 0.000 0.990 246 T CA -0.681 61.439 62.100 0.033 0.000 0.938 246 T CB 1.743 70.635 68.868 0.039 0.000 1.206 246 T HN 0.361 nan 8.240 nan 0.000 0.573 247 K N -0.285 120.127 120.400 0.021 0.000 2.102 247 K HA 0.257 4.575 4.320 -0.002 0.000 0.206 247 K C 1.982 178.596 176.600 0.024 0.000 1.031 247 K CA 0.659 56.956 56.287 0.016 0.000 0.962 247 K CB -0.284 32.223 32.500 0.012 0.000 0.811 247 K HN 0.737 nan 8.250 nan 0.000 0.453 248 G N 0.282 109.097 108.800 0.026 0.000 3.377 248 G HA2 0.173 4.131 3.960 -0.002 0.000 0.257 248 G HA3 0.173 4.131 3.960 -0.002 0.000 0.257 248 G C 0.174 175.095 174.900 0.035 0.000 1.038 248 G CA -0.073 45.044 45.100 0.030 0.000 0.809 248 G HN 0.202 nan 8.290 nan 0.000 0.526 249 K N 0.428 120.850 120.400 0.037 0.000 2.502 249 K HA 0.691 5.010 4.320 -0.002 0.000 0.252 249 K C 0.141 176.771 176.600 0.051 0.000 1.043 249 K CA -0.718 55.593 56.287 0.040 0.000 0.999 249 K CB 0.177 32.699 32.500 0.036 0.000 1.343 249 K HN 0.293 nan 8.250 nan 0.000 0.513 250 E N -0.396 119.836 120.200 0.053 0.000 2.418 250 E HA 0.369 4.717 4.350 -0.002 0.000 0.261 250 E C 0.580 177.229 176.600 0.082 0.000 1.070 250 E CA 1.031 57.471 56.400 0.067 0.000 0.931 250 E CB 0.480 30.222 29.700 0.070 0.000 0.954 250 E HN 1.028 nan 8.360 nan 0.000 0.439 251 G N 2.652 111.506 108.800 0.090 0.000 2.298 251 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.287 251 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.287 251 G C 0.307 175.264 174.900 0.096 0.000 1.075 251 G CA 0.496 45.660 45.100 0.106 0.000 0.960 251 G HN 0.655 nan 8.290 nan 0.000 0.502 252 N N -0.684 118.074 118.700 0.097 0.000 2.205 252 N HA 0.163 4.901 4.740 -0.002 0.000 0.201 252 N C 0.413 175.975 175.510 0.087 0.000 1.128 252 N CA -0.484 52.612 53.050 0.078 0.000 0.867 252 N CB 0.324 38.851 38.487 0.066 0.000 0.996 252 N HN 0.418 nan 8.380 nan 0.000 0.503 253 F N 2.017 121.960 119.950 -0.012 0.000 2.420 253 F HA 0.542 5.067 4.527 -0.003 0.000 0.352 253 F C 0.628 176.421 175.800 -0.012 0.000 1.108 253 F CA 0.579 58.568 58.000 -0.019 0.000 1.162 253 F CB 0.584 39.559 39.000 -0.043 0.000 1.118 253 F HN 0.300 nan 8.300 nan 0.000 0.510 254 G N 5.532 113.985 108.800 -0.578 0.000 3.101 254 G HA2 0.104 4.063 3.960 -0.002 0.000 0.672 254 G HA3 0.104 4.063 3.960 -0.002 0.000 0.672 254 G C -1.733 173.044 174.900 -0.205 0.000 1.331 254 G CA -0.668 44.238 45.100 -0.323 0.000 0.925 254 G HN 0.875 nan 8.290 nan 0.000 0.596 255 D N 1.158 121.445 120.400 -0.190 0.000 2.437 255 D HA 0.391 5.029 4.640 -0.002 0.000 0.259 255 D C 0.730 176.995 176.300 -0.058 0.000 1.118 255 D CA -0.380 53.551 54.000 -0.114 0.000 1.017 255 D CB 0.988 41.720 40.800 -0.114 0.000 1.120 255 D HN 0.224 nan 8.370 nan 0.000 0.541 256 D N 0.261 120.638 120.400 -0.037 0.000 2.126 256 D HA -0.210 4.428 4.640 -0.002 0.000 0.190 256 D C 1.744 178.039 176.300 -0.009 0.000 1.001 256 D CA 1.559 55.550 54.000 -0.016 0.000 0.841 256 D CB 0.037 40.829 40.800 -0.013 0.000 0.949 256 D HN 0.472 nan 8.370 nan 0.000 0.446 257 K N 0.160 120.551 120.400 -0.015 0.000 2.059 257 K HA -0.181 4.137 4.320 -0.002 0.000 0.212 257 K C 2.250 178.852 176.600 0.005 0.000 1.050 257 K CA 1.126 57.409 56.287 -0.006 0.000 0.927 257 K CB -0.243 32.250 32.500 -0.011 0.000 0.714 257 K HN 0.153 nan 8.250 nan 0.000 0.447 258 M N 1.034 120.632 119.600 -0.004 0.000 2.132 258 M HA -0.202 4.277 4.480 -0.002 0.000 0.263 258 M C 2.038 178.364 176.300 0.044 0.000 1.065 258 M CA 1.517 56.829 55.300 0.020 0.000 1.122 258 M CB -0.184 32.415 32.600 -0.001 0.000 1.365 258 M HN 0.215 nan 8.290 nan 0.000 0.411 259 N N -0.279 118.441 118.700 0.034 0.000 2.069 259 N HA -0.224 4.514 4.740 -0.002 0.000 0.191 259 N C 1.363 176.908 175.510 0.059 0.000 1.031 259 N CA 1.852 54.936 53.050 0.057 0.000 0.852 259 N CB -0.013 38.500 38.487 0.043 0.000 1.018 259 N HN 0.520 nan 8.380 nan 0.000 0.423 260 E N 0.437 120.659 120.200 0.037 0.000 2.046 260 E HA -0.115 4.233 4.350 -0.002 0.000 0.190 260 E C 1.635 178.256 176.600 0.034 0.000 0.982 260 E CA 0.787 57.205 56.400 0.030 0.000 0.800 260 E CB -0.107 29.602 29.700 0.015 0.000 0.756 260 E HN 0.457 nan 8.360 nan 0.000 0.449 261 E N 0.873 121.093 120.200 0.033 0.000 2.409 261 E HA -0.037 4.311 4.350 -0.002 0.000 0.198 261 E C 1.110 177.742 176.600 0.052 0.000 1.024 261 E CA 0.253 56.674 56.400 0.035 0.000 0.861 261 E CB -0.134 29.583 29.700 0.029 0.000 0.788 261 E HN 0.280 nan 8.360 nan 0.000 0.521 262 G N 1.959 110.801 108.800 0.070 0.000 2.581 262 G HA2 -0.382 3.576 3.960 -0.002 0.000 0.291 262 G HA3 -0.382 3.576 3.960 -0.002 0.000 0.291 262 G C 0.700 175.651 174.900 0.085 0.000 1.277 262 G CA 0.138 45.294 45.100 0.094 0.000 0.959 262 G HN 0.391 nan 8.290 nan 0.000 0.554 263 I N 0.093 120.715 120.570 0.087 0.000 2.850 263 I HA -0.081 4.087 4.170 -0.002 0.000 0.266 263 I C 2.420 178.569 176.117 0.053 0.000 1.257 263 I CA 2.188 63.529 61.300 0.068 0.000 1.465 263 I CB -0.201 37.837 38.000 0.062 0.000 1.091 263 I HN 0.436 nan 8.210 nan 0.000 0.467 264 K N 1.218 121.649 120.400 0.052 0.000 2.155 264 K HA -0.100 4.219 4.320 -0.002 0.000 0.203 264 K C 0.635 177.257 176.600 0.037 0.000 1.052 264 K CA 0.499 56.810 56.287 0.039 0.000 0.948 264 K CB -0.436 32.085 32.500 0.035 0.000 0.728 264 K HN 0.305 nan 8.250 nan 0.000 0.448 265 D N -0.462 119.964 120.400 0.043 0.000 2.487 265 D HA -0.049 4.590 4.640 -0.002 0.000 0.243 265 D C 0.969 177.295 176.300 0.044 0.000 1.154 265 D CA 0.517 54.542 54.000 0.041 0.000 0.876 265 D CB 1.191 42.021 40.800 0.049 0.000 1.161 265 D HN 0.325 nan 8.370 nan 0.000 0.478 266 G N 4.353 113.175 108.800 0.036 0.000 2.471 266 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 266 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 266 G C 1.590 176.520 174.900 0.050 0.000 1.125 266 G CA 0.166 45.288 45.100 0.036 0.000 0.775 266 G HN 0.524 nan 8.290 nan 0.000 0.548 267 R N -0.159 120.376 120.500 0.059 0.000 2.096 267 R HA -0.014 4.325 4.340 -0.002 0.000 0.235 267 R C 2.559 178.930 176.300 0.120 0.000 1.127 267 R CA 0.937 57.089 56.100 0.087 0.000 0.968 267 R CB -0.474 29.875 30.300 0.082 0.000 0.861 267 R HN 0.288 nan 8.270 nan 0.000 0.440 268 V N 0.794 120.772 119.914 0.107 0.000 2.287 268 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 268 V C 2.128 178.259 176.094 0.062 0.000 1.053 268 V CA 2.335 64.697 62.300 0.103 0.000 1.027 268 V CB -0.646 31.227 31.823 0.084 0.000 0.646 268 V HN 0.411 nan 8.190 nan 0.000 0.447 269 T N 0.232 114.819 114.554 0.055 0.000 2.803 269 T HA -0.162 4.187 4.350 -0.002 0.000 0.269 269 T C 1.991 176.729 174.700 0.064 0.000 1.052 269 T CA 1.514 63.639 62.100 0.042 0.000 1.136 269 T CB -0.396 68.495 68.868 0.037 0.000 0.864 269 T HN 0.586 nan 8.240 nan 0.000 0.467 270 A N 2.009 124.889 122.820 0.100 0.000 1.841 270 A HA -0.025 4.294 4.320 -0.002 0.000 0.214 270 A C 2.307 180.020 177.584 0.214 0.000 1.195 270 A CA 1.311 53.459 52.037 0.184 0.000 0.611 270 A CB -0.608 18.500 19.000 0.181 0.000 0.835 270 A HN 0.260 nan 8.150 nan 0.000 0.443 271 M N -0.036 119.644 119.600 0.134 0.000 2.106 271 M HA -0.113 4.365 4.480 -0.002 0.000 0.259 271 M C 2.060 178.284 176.300 -0.126 0.000 1.068 271 M CA 1.198 56.490 55.300 -0.014 0.000 1.100 271 M CB -1.549 31.021 32.600 -0.051 0.000 1.351 271 M HN 0.391 nan 8.290 nan 0.000 0.404 272 L N 0.026 121.198 121.223 -0.084 0.000 2.351 272 L HA -0.259 4.080 4.340 -0.002 0.000 0.220 272 L C 1.976 178.781 176.870 -0.108 0.000 1.127 272 L CA 0.732 55.505 54.840 -0.113 0.000 0.786 272 L CB -0.857 41.159 42.059 -0.072 0.000 0.914 272 L HN 0.426 nan 8.230 nan 0.000 0.443 273 N N 0.103 118.760 118.700 -0.070 0.000 2.381 273 N HA -0.095 4.644 4.740 -0.002 0.000 0.182 273 N C 1.681 177.103 175.510 -0.146 0.000 1.025 273 N CA 1.085 54.100 53.050 -0.059 0.000 0.888 273 N CB 0.118 38.639 38.487 0.057 0.000 0.965 273 N HN 0.438 nan 8.380 nan 0.000 0.438 274 L N 0.377 121.458 121.223 -0.237 0.000 2.554 274 L HA 0.177 4.515 4.340 -0.002 0.000 0.225 274 L C 0.441 177.195 176.870 -0.193 0.000 1.104 274 L CA -0.018 54.676 54.840 -0.244 0.000 0.866 274 L CB 0.292 42.133 42.059 -0.362 0.000 1.047 274 L HN -0.193 nan 8.230 nan 0.000 0.468 275 V N 2.931 122.711 119.914 -0.223 0.000 2.555 275 V HA 0.137 4.255 4.120 -0.002 0.000 0.286 275 V C -1.521 174.388 176.094 -0.309 0.000 1.044 275 V CA -1.198 60.944 62.300 -0.264 0.000 1.026 275 V CB 0.792 32.459 31.823 -0.259 0.000 0.981 275 V HN 0.099 nan 8.190 nan 0.000 0.480 276 P HA 0.162 nan 4.420 nan 0.000 0.272 276 P C -0.193 176.868 177.300 -0.398 0.000 1.223 276 P CA -0.216 62.508 63.100 -0.627 0.000 0.784 276 P CB 0.813 31.673 31.700 -1.399 0.000 0.923 277 S N 0.802 116.330 115.700 -0.287 0.000 2.617 277 S HA 0.093 4.562 4.470 -0.002 0.000 0.259 277 S C 1.525 176.012 174.600 -0.189 0.000 1.301 277 S CA -0.243 57.834 58.200 -0.205 0.000 0.984 277 S CB -0.052 63.055 63.200 -0.155 0.000 0.954 277 S HN 0.430 nan 8.310 nan 0.000 0.572 278 S N 0.430 116.039 115.700 -0.152 0.000 2.365 278 S HA -0.163 4.305 4.470 -0.002 0.000 0.225 278 S C 1.683 176.336 174.600 0.088 0.000 1.039 278 S CA 1.679 59.831 58.200 -0.080 0.000 1.033 278 S CB -0.893 62.287 63.200 -0.035 0.000 0.887 278 S HN 0.803 nan 8.310 nan 0.000 0.447 279 H N 0.448 119.532 119.070 0.024 0.000 2.357 279 H HA 0.052 4.607 4.556 -0.003 0.000 0.301 279 H C 2.518 177.984 175.328 0.229 0.000 1.082 279 H CA 0.734 56.903 56.048 0.201 0.000 1.342 279 H CB -0.137 29.727 29.762 0.169 0.000 1.389 279 H HN 0.449 nan 8.280 nan 0.000 0.511 280 A N 0.443 123.384 122.820 0.201 0.000 1.933 280 A HA -0.200 4.118 4.320 -0.002 0.000 0.218 280 A C 2.502 180.149 177.584 0.106 0.000 1.175 280 A CA 1.397 53.526 52.037 0.154 0.000 0.628 280 A CB -1.195 17.783 19.000 -0.038 0.000 0.814 280 A HN 0.598 nan 8.150 nan 0.000 0.444 281 C N -1.117 118.114 119.300 -0.114 0.000 2.435 281 C HA 0.094 4.552 4.460 -0.002 0.000 0.279 281 C C 2.436 177.429 174.990 0.005 0.000 1.321 281 C CA 1.022 59.942 59.018 -0.162 0.000 1.752 281 C CB -1.265 26.229 27.740 -0.410 0.000 1.959 281 C HN 0.620 nan 8.230 nan 0.000 0.500 282 L N -0.957 120.242 121.223 -0.041 0.000 2.102 282 L HA 0.117 4.456 4.340 -0.002 0.000 0.202 282 L C 1.828 178.505 176.870 -0.322 0.000 1.076 282 L CA 1.713 56.450 54.840 -0.173 0.000 0.761 282 L CB -0.370 41.364 42.059 -0.541 0.000 0.921 282 L HN 0.300 nan 8.230 nan 0.000 0.444 283 F N -1.673 118.368 119.950 0.150 0.000 2.746 283 F HA 0.212 4.738 4.527 -0.002 0.000 0.297 283 F C 2.068 177.957 175.800 0.148 0.000 1.113 283 F CA 0.483 58.555 58.000 0.121 0.000 1.367 283 F CB -0.025 39.016 39.000 0.068 0.000 1.111 283 F HN -0.010 nan 8.300 nan 0.000 0.590 284 G N -0.956 108.063 108.800 0.365 0.000 2.921 284 G HA2 0.093 4.051 3.960 -0.002 0.000 0.213 284 G HA3 0.093 4.051 3.960 -0.002 0.000 0.213 284 G C 0.699 175.747 174.900 0.247 0.000 1.143 284 G CA 0.048 45.353 45.100 0.342 0.000 0.764 284 G HN 0.135 nan 8.290 nan 0.000 0.542 285 S N -0.201 115.703 115.700 0.341 0.000 2.661 285 S HA 0.530 4.998 4.470 -0.002 0.000 0.265 285 S C 0.035 174.708 174.600 0.121 0.000 1.225 285 S CA -0.433 57.933 58.200 0.276 0.000 0.986 285 S CB 1.202 64.661 63.200 0.432 0.000 1.008 285 S HN 0.144 nan 8.310 nan 0.000 0.565 286 R N 1.959 122.508 120.500 0.082 0.000 2.272 286 R HA 0.397 4.736 4.340 -0.002 0.000 0.323 286 R C -1.705 174.589 176.300 -0.010 0.000 1.002 286 R CA -0.382 55.730 56.100 0.019 0.000 0.900 286 R CB -0.153 30.148 30.300 0.002 0.000 1.151 286 R HN 0.408 nan 8.270 nan 0.000 0.507 287 V N 3.986 123.861 119.914 -0.065 0.000 2.439 287 V HA 0.405 4.524 4.120 -0.002 0.000 0.282 287 V C 0.241 176.223 176.094 -0.185 0.000 1.039 287 V CA -0.359 61.812 62.300 -0.216 0.000 0.913 287 V CB 1.744 33.404 31.823 -0.271 0.000 0.983 287 V HN 0.650 nan 8.190 nan 0.000 0.460 288 T N 7.248 121.672 114.554 -0.217 0.000 2.963 288 T HA 0.385 4.734 4.350 -0.002 0.000 0.328 288 T C -2.673 171.946 174.700 -0.135 0.000 1.048 288 T CA -0.900 61.119 62.100 -0.135 0.000 1.033 288 T CB 1.685 70.506 68.868 -0.078 0.000 1.010 288 T HN 0.511 nan 8.240 nan 0.000 0.469 289 P HA 0.523 nan 4.420 nan 0.000 0.281 289 P C -0.949 176.325 177.300 -0.043 0.000 1.249 289 P CA -0.738 62.313 63.100 -0.082 0.000 0.810 289 P CB 1.213 32.867 31.700 -0.077 0.000 1.008 290 K N 1.534 121.922 120.400 -0.019 0.000 2.606 290 K HA 0.228 4.547 4.320 -0.002 0.000 0.259 290 K C -1.057 175.508 176.600 -0.058 0.000 1.001 290 K CA -0.843 55.424 56.287 -0.033 0.000 0.881 290 K CB 1.664 34.146 32.500 -0.029 0.000 1.288 290 K HN 0.300 nan 8.250 nan 0.000 0.452 291 L N 3.170 124.354 121.223 -0.065 0.000 2.416 291 L HA 0.168 4.507 4.340 -0.002 0.000 0.272 291 L C -0.371 176.409 176.870 -0.150 0.000 1.161 291 L CA 1.059 55.849 54.840 -0.083 0.000 0.845 291 L CB 0.459 42.486 42.059 -0.054 0.000 1.119 291 L HN 0.528 nan 8.230 nan 0.000 0.464 292 Q N 2.865 122.529 119.800 -0.227 0.000 2.892 292 Q HA 0.200 4.538 4.340 -0.002 0.000 0.307 292 Q C 0.522 176.414 176.000 -0.180 0.000 1.039 292 Q CA -0.871 54.758 55.803 -0.290 0.000 0.792 292 Q CB 0.967 29.305 28.738 -0.666 0.000 1.504 292 Q HN 0.640 nan 8.270 nan 0.000 0.487 293 L N 1.587 122.724 121.223 -0.144 0.000 2.137 293 L HA -0.173 4.166 4.340 -0.002 0.000 0.213 293 L C 0.456 177.299 176.870 -0.044 0.000 1.085 293 L CA 2.579 57.376 54.840 -0.072 0.000 0.760 293 L CB -0.435 41.594 42.059 -0.049 0.000 0.893 293 L HN 0.801 nan 8.230 nan 0.000 0.434 294 D N -1.751 118.624 120.400 -0.041 0.000 2.696 294 D HA 0.374 5.013 4.640 -0.002 0.000 0.269 294 D C 0.773 177.102 176.300 0.047 0.000 1.319 294 D CA 0.517 54.530 54.000 0.021 0.000 0.826 294 D CB 0.434 41.275 40.800 0.068 0.000 1.086 294 D HN 0.360 nan 8.370 nan 0.000 0.481 295 G N 0.513 109.317 108.800 0.006 0.000 2.422 295 G HA2 -0.020 3.938 3.960 -0.002 0.000 0.607 295 G HA3 -0.020 3.938 3.960 -0.002 0.000 0.607 295 G C -1.436 173.495 174.900 0.052 0.000 1.270 295 G CA -0.668 44.456 45.100 0.039 0.000 0.992 295 G HN 0.304 nan 8.290 nan 0.000 0.499 296 L N 1.395 122.668 121.223 0.083 0.000 2.361 296 L HA 0.548 4.887 4.340 -0.002 0.000 0.278 296 L C 0.470 177.470 176.870 0.216 0.000 1.113 296 L CA -0.123 54.770 54.840 0.089 0.000 0.849 296 L CB -0.122 41.967 42.059 0.051 0.000 1.155 296 L HN 0.581 nan 8.230 nan 0.000 0.452 297 H N 6.446 125.505 119.070 -0.018 0.000 2.597 297 H HA 0.292 4.846 4.556 -0.003 0.000 0.303 297 H C -0.679 174.617 175.328 -0.052 0.000 1.057 297 H CA -0.815 55.223 56.048 -0.017 0.000 1.261 297 H CB 1.283 31.035 29.762 -0.016 0.000 1.397 297 H HN 0.479 nan 8.280 nan 0.000 0.461 298 L N 5.026 126.263 121.223 0.023 0.000 2.264 298 L HA 0.311 4.649 4.340 -0.002 0.000 0.287 298 L C -0.030 176.705 176.870 -0.225 0.000 1.039 298 L CA -0.392 54.365 54.840 -0.137 0.000 0.829 298 L CB 0.629 42.611 42.059 -0.130 0.000 1.211 298 L HN 0.491 nan 8.230 nan 0.000 0.427 299 R N 3.944 124.284 120.500 -0.267 0.000 2.368 299 R HA 0.485 4.823 4.340 -0.002 0.000 0.302 299 R C -1.566 174.512 176.300 -0.369 0.000 1.002 299 R CA -0.384 55.603 56.100 -0.189 0.000 0.929 299 R CB 1.039 31.303 30.300 -0.060 0.000 1.073 299 R HN 0.312 nan 8.270 nan 0.000 0.464 300 F N 2.263 122.225 119.950 0.019 0.000 2.467 300 F HA 0.323 4.850 4.527 0.000 0.000 0.336 300 F C -0.077 175.754 175.800 0.052 0.000 1.123 300 F CA -0.598 57.421 58.000 0.032 0.000 0.964 300 F CB 2.072 41.088 39.000 0.026 0.000 1.136 300 F HN 0.382 nan 8.300 nan 0.000 0.447 301 E N 4.116 124.442 120.200 0.210 0.000 2.141 301 E HA 0.267 4.616 4.350 -0.002 0.000 0.259 301 E C -1.490 175.217 176.600 0.179 0.000 0.883 301 E CA -0.526 55.962 56.400 0.148 0.000 0.744 301 E CB 1.733 31.471 29.700 0.063 0.000 1.150 301 E HN 0.458 nan 8.360 nan 0.000 0.420 302 F N 1.847 121.830 119.950 0.055 0.000 2.482 302 F HA 0.369 4.895 4.527 -0.001 0.000 0.331 302 F C -0.562 175.242 175.800 0.005 0.000 1.115 302 F CA -0.389 57.630 58.000 0.031 0.000 0.955 302 F CB 1.707 40.716 39.000 0.014 0.000 1.136 302 F HN 0.078 nan 8.300 nan 0.000 0.452 303 T N 3.940 118.177 114.554 -0.529 0.000 2.864 303 T HA 0.248 4.596 4.350 -0.002 0.000 0.310 303 T C -0.418 174.113 174.700 -0.281 0.000 1.040 303 T CA -0.516 61.438 62.100 -0.242 0.000 0.977 303 T CB 0.954 69.718 68.868 -0.173 0.000 0.976 303 T HN 0.528 nan 8.240 nan 0.000 0.459 304 T N 3.412 117.992 114.554 0.043 0.000 2.794 304 T HA 0.392 4.741 4.350 -0.002 0.000 0.296 304 T C 0.250 174.965 174.700 0.025 0.000 0.949 304 T CA -0.360 61.809 62.100 0.114 0.000 1.101 304 T CB 0.542 69.506 68.868 0.161 0.000 0.905 304 T HN 0.307 nan 8.240 nan 0.000 0.516 305 V N 4.863 124.785 119.914 0.014 0.000 2.398 305 V HA 0.375 4.493 4.120 -0.002 0.000 0.286 305 V C -0.006 176.123 176.094 0.058 0.000 1.026 305 V CA -0.765 61.551 62.300 0.027 0.000 0.868 305 V CB 1.683 33.508 31.823 0.004 0.000 0.982 305 V HN 0.666 nan 8.190 nan 0.000 0.443 306 V N 7.445 127.424 119.914 0.108 0.000 2.347 306 V HA 0.391 4.510 4.120 -0.002 0.000 0.280 306 V C -1.798 174.396 176.094 0.166 0.000 1.021 306 V CA -1.517 60.888 62.300 0.175 0.000 0.847 306 V CB 1.587 33.582 31.823 0.286 0.000 0.990 306 V HN 0.792 nan 8.190 nan 0.000 0.444 307 P HA 0.106 nan 4.420 nan 0.000 0.271 307 P C 1.054 178.154 177.300 -0.333 0.000 1.216 307 P CA -0.176 62.872 63.100 -0.086 0.000 0.776 307 P CB 1.174 32.845 31.700 -0.048 0.000 0.881 308 C N 2.583 121.513 119.300 -0.617 0.000 2.396 308 C HA -0.187 4.272 4.460 -0.002 0.000 0.277 308 C C 2.043 176.625 174.990 -0.680 0.000 1.231 308 C CA 2.004 60.307 59.018 -1.193 0.000 1.775 308 C CB -1.795 25.550 27.740 -0.658 0.000 2.036 308 C HN 0.766 nan 8.230 nan 0.000 0.484 309 D N -0.295 119.927 120.400 -0.297 0.000 2.363 309 D HA -0.021 4.617 4.640 -0.002 0.000 0.226 309 D C 0.569 176.853 176.300 -0.028 0.000 1.020 309 D CA 0.187 54.114 54.000 -0.122 0.000 0.892 309 D CB -1.005 39.749 40.800 -0.077 0.000 0.900 309 D HN 0.559 nan 8.370 nan 0.000 0.531 310 D N 0.967 121.376 120.400 0.015 0.000 2.450 310 D HA -0.020 4.618 4.640 -0.002 0.000 0.247 310 D C -1.361 175.023 176.300 0.141 0.000 1.162 310 D CA -1.365 52.715 54.000 0.134 0.000 0.879 310 D CB 1.597 42.563 40.800 0.276 0.000 1.163 310 D HN -0.090 nan 8.370 nan 0.000 0.472 311 P HA -0.188 nan 4.420 nan 0.000 0.218 311 P C 0.963 178.258 177.300 -0.008 0.000 1.152 311 P CA 1.318 64.440 63.100 0.037 0.000 0.857 311 P CB 0.290 32.005 31.700 0.024 0.000 0.787 312 Q N -2.995 116.759 119.800 -0.077 0.000 2.396 312 Q HA 0.057 4.396 4.340 -0.002 0.000 0.209 312 Q C 1.710 177.478 176.000 -0.387 0.000 0.906 312 Q CA -0.018 55.557 55.803 -0.380 0.000 0.927 312 Q CB -0.829 27.404 28.738 -0.840 0.000 1.069 312 Q HN 0.237 nan 8.270 nan 0.000 0.523 313 F N 4.331 124.204 119.950 -0.129 0.000 2.104 313 F HA -0.422 4.103 4.527 -0.003 0.000 0.289 313 F C 1.788 177.599 175.800 0.019 0.000 1.115 313 F CA 2.715 60.757 58.000 0.071 0.000 1.273 313 F CB -0.550 38.492 39.000 0.071 0.000 0.933 313 F HN 0.295 nan 8.300 nan 0.000 0.517 314 D N -0.386 119.884 120.400 -0.216 0.000 2.133 314 D HA -0.318 4.320 4.640 -0.002 0.000 0.195 314 D C 1.987 178.133 176.300 -0.256 0.000 0.997 314 D CA 1.901 55.722 54.000 -0.298 0.000 0.840 314 D CB -1.572 39.198 40.800 -0.050 0.000 0.947 314 D HN 0.718 nan 8.370 nan 0.000 0.452 315 N N -0.024 118.531 118.700 -0.242 0.000 2.043 315 N HA -0.218 4.521 4.740 -0.002 0.000 0.193 315 N C 2.156 177.584 175.510 -0.136 0.000 1.037 315 N CA 1.077 53.996 53.050 -0.218 0.000 0.851 315 N CB -0.258 38.036 38.487 -0.322 0.000 1.027 315 N HN 0.308 nan 8.380 nan 0.000 0.422 316 Y N 0.386 120.627 120.300 -0.098 0.000 2.151 316 Y HA -0.214 4.335 4.550 -0.002 0.000 0.284 316 Y C 2.567 178.394 175.900 -0.121 0.000 1.166 316 Y CA 0.691 58.742 58.100 -0.080 0.000 1.163 316 Y CB -0.211 38.210 38.460 -0.065 0.000 0.974 316 Y HN -0.009 nan 8.280 nan 0.000 0.511 317 V N 0.333 120.178 119.914 -0.116 0.000 2.343 317 V HA -0.303 3.816 4.120 -0.002 0.000 0.247 317 V C 2.094 178.143 176.094 -0.075 0.000 1.051 317 V CA 1.809 64.012 62.300 -0.163 0.000 1.036 317 V CB -0.504 31.096 31.823 -0.371 0.000 0.654 317 V HN 0.388 nan 8.190 nan 0.000 0.451 318 K N -0.059 120.294 120.400 -0.080 0.000 2.009 318 K HA -0.168 4.151 4.320 -0.002 0.000 0.210 318 K C 2.049 178.640 176.600 -0.015 0.000 1.049 318 K CA 1.931 58.190 56.287 -0.046 0.000 0.929 318 K CB -0.433 32.037 32.500 -0.049 0.000 0.714 318 K HN 0.380 nan 8.250 nan 0.000 0.440 319 I N 1.005 121.588 120.570 0.022 0.000 2.163 319 I HA -0.383 3.786 4.170 -0.002 0.000 0.243 319 I C 2.628 178.771 176.117 0.045 0.000 1.085 319 I CA 1.029 62.361 61.300 0.053 0.000 1.347 319 I CB -0.545 37.545 38.000 0.150 0.000 1.044 319 I HN 0.279 nan 8.210 nan 0.000 0.408 320 C N 0.655 120.016 119.300 0.101 0.000 2.413 320 C HA -0.221 4.237 4.460 -0.002 0.000 0.276 320 C C 2.589 177.588 174.990 0.015 0.000 1.248 320 C CA 1.611 60.698 59.018 0.116 0.000 1.742 320 C CB -1.053 26.758 27.740 0.118 0.000 2.017 320 C HN 0.574 nan 8.230 nan 0.000 0.481 321 D N -0.584 119.812 120.400 -0.008 0.000 2.219 321 D HA -0.119 4.520 4.640 -0.002 0.000 0.205 321 D C 2.241 178.510 176.300 -0.052 0.000 0.970 321 D CA 1.183 55.168 54.000 -0.025 0.000 0.851 321 D CB -0.062 40.724 40.800 -0.023 0.000 0.943 321 D HN 0.585 nan 8.370 nan 0.000 0.488 322 Q N -0.746 119.012 119.800 -0.070 0.000 1.994 322 Q HA -0.029 4.310 4.340 -0.002 0.000 0.198 322 Q C 2.067 177.968 176.000 -0.166 0.000 0.976 322 Q CA 1.351 57.096 55.803 -0.097 0.000 0.828 322 Q CB -0.100 28.586 28.738 -0.086 0.000 0.894 322 Q HN 0.351 nan 8.270 nan 0.000 0.432 323 C N 0.754 119.880 119.300 -0.290 0.000 2.511 323 C HA 0.153 4.611 4.460 -0.002 0.000 0.277 323 C C 0.582 175.302 174.990 -0.449 0.000 1.451 323 C CA -0.457 58.240 59.018 -0.534 0.000 1.735 323 C CB -0.956 26.070 27.740 -1.191 0.000 1.704 323 C HN 0.093 nan 8.230 nan 0.000 0.571 324 V N 0.249 120.032 119.914 -0.218 0.000 2.789 324 V HA 0.377 4.495 4.120 -0.002 0.000 0.311 324 V C 0.062 176.123 176.094 -0.055 0.000 1.073 324 V CA -0.292 61.949 62.300 -0.098 0.000 0.921 324 V CB 2.362 34.181 31.823 -0.006 0.000 1.009 324 V HN 0.191 nan 8.190 nan 0.000 0.426 325 D N 1.916 122.296 120.400 -0.032 0.000 3.013 325 D HA 0.405 5.044 4.640 -0.002 0.000 0.235 325 D C 0.637 176.935 176.300 -0.003 0.000 1.540 325 D CA 1.340 55.328 54.000 -0.019 0.000 1.303 325 D CB 1.531 42.319 40.800 -0.020 0.000 0.980 325 D HN 1.072 nan 8.370 nan 0.000 0.250 326 G N 0.000 108.802 108.800 0.003 0.000 5.446 326 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 326 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 326 G CA 0.000 45.106 45.100 0.010 0.000 0.502 326 G HN 0.000 nan 8.290 nan 0.000 0.925