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 1gao_1_B DATA FIRST_RESID 201 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC PVDCFYEGPN FLVIHPDECI DCASCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 201 A HA 0.000 nan 4.320 nan 0.000 0.244 201 A C 0.000 177.684 177.584 0.166 0.000 1.274 201 A CA 0.000 52.132 52.037 0.158 0.000 0.836 201 A CB 0.000 19.052 19.000 0.087 0.000 0.831 202 F N 0.257 120.211 119.950 0.007 0.000 2.368 202 F HA 0.690 5.217 4.527 0.001 0.000 0.315 202 F C 0.509 176.324 175.800 0.024 0.000 1.145 202 F CA -0.336 57.679 58.000 0.024 0.000 1.095 202 F CB 1.856 40.861 39.000 0.008 0.000 1.286 202 F HN 0.370 nan 8.300 nan 0.000 0.530 203 V N 1.970 121.962 119.914 0.131 0.000 2.733 203 V HA 0.325 4.446 4.120 0.001 0.000 0.306 203 V C -0.986 175.216 176.094 0.180 0.000 1.084 203 V CA -0.990 61.392 62.300 0.135 0.000 0.905 203 V CB 1.914 33.809 31.823 0.121 0.000 1.010 203 V HN 0.424 nan 8.190 nan 0.000 0.424 204 V N 4.502 124.514 119.914 0.163 0.000 2.432 204 V HA 0.521 4.642 4.120 0.001 0.000 0.271 204 V C 0.757 177.000 176.094 0.248 0.000 1.046 204 V CA 0.135 62.524 62.300 0.149 0.000 0.945 204 V CB 1.370 33.172 31.823 -0.036 0.000 0.992 204 V HN 1.105 nan 8.190 nan 0.000 0.471 205 T N -0.055 114.562 114.554 0.106 0.000 2.844 205 T HA 0.260 4.611 4.350 0.001 0.000 0.274 205 T C 1.061 175.558 174.700 -0.338 0.000 0.991 205 T CA -0.261 61.593 62.100 -0.410 0.000 0.983 205 T CB 1.125 69.817 68.868 -0.294 0.000 1.310 205 T HN 0.544 nan 8.240 nan 0.000 0.596 206 D N 0.304 120.145 120.400 -0.931 0.000 2.191 206 D HA -0.232 4.409 4.640 0.001 0.000 0.190 206 D C 1.467 177.849 176.300 0.137 0.000 1.007 206 D CA 1.674 55.552 54.000 -0.203 0.000 0.865 206 D CB -0.232 40.529 40.800 -0.064 0.000 0.929 206 D HN 0.545 nan 8.370 nan 0.000 0.447 207 N N -0.147 118.633 118.700 0.132 0.000 2.571 207 N HA -0.092 4.649 4.740 0.001 0.000 0.189 207 N C 1.517 177.178 175.510 0.251 0.000 1.154 207 N CA 0.228 53.397 53.050 0.198 0.000 0.907 207 N CB -0.504 38.083 38.487 0.167 0.000 0.977 207 N HN 0.247 nan 8.380 nan 0.000 0.449 208 C N -0.381 119.106 119.300 0.311 0.000 2.485 208 C HA 0.311 4.772 4.460 0.001 0.000 0.277 208 C C 0.911 176.118 174.990 0.362 0.000 1.376 208 C CA -0.550 58.666 59.018 0.330 0.000 1.759 208 C CB -1.088 26.824 27.740 0.286 0.000 1.970 208 C HN 0.285 nan 8.230 nan 0.000 0.509 209 I N 2.901 123.727 120.570 0.427 0.000 2.752 209 I HA 0.034 4.205 4.170 0.001 0.000 0.289 209 I C 1.110 177.263 176.117 0.060 0.000 1.197 209 I CA 0.802 62.260 61.300 0.263 0.000 1.432 209 I CB 0.310 38.396 38.000 0.142 0.000 1.359 209 I HN 0.400 nan 8.210 nan 0.000 0.571 210 K N 2.447 122.800 120.400 -0.079 0.000 3.363 210 K HA -0.256 4.065 4.320 0.001 0.000 0.313 210 K C 0.718 177.229 176.600 -0.148 0.000 1.259 210 K CA 1.157 57.278 56.287 -0.277 0.000 0.942 210 K CB -1.936 30.081 32.500 -0.805 0.000 1.229 210 K HN 0.777 nan 8.250 nan 0.000 0.440 211 C N 0.033 119.300 119.300 -0.055 0.000 2.463 211 C HA 0.108 4.569 4.460 0.001 0.000 0.322 211 C C 1.208 175.990 174.990 -0.346 0.000 1.556 211 C CA 0.138 59.044 59.018 -0.186 0.000 2.225 211 C CB 0.018 27.763 27.740 0.007 0.000 1.995 211 C HN 0.580 nan 8.230 nan 0.000 0.678 212 K N 0.360 120.692 120.400 -0.113 0.000 3.490 212 K HA -0.247 4.074 4.320 0.001 0.000 0.273 212 K C 0.009 176.527 176.600 -0.136 0.000 0.916 212 K CA 0.105 56.351 56.287 -0.069 0.000 0.718 212 K CB -1.193 31.274 32.500 -0.055 0.000 1.477 212 K HN 0.697 nan 8.250 nan 0.000 0.452 213 Y N 0.225 120.519 120.300 -0.009 0.000 2.274 213 Y HA -0.250 4.301 4.550 0.002 0.000 0.290 213 Y C 2.235 178.098 175.900 -0.062 0.000 1.145 213 Y CA 1.967 60.050 58.100 -0.029 0.000 1.203 213 Y CB -0.114 38.330 38.460 -0.026 0.000 0.984 213 Y HN 0.752 nan 8.280 nan 0.000 0.533 214 T N -4.456 110.132 114.554 0.057 0.000 7.366 214 T HA -0.368 3.982 4.350 0.001 0.000 0.298 214 T C 0.670 175.305 174.700 -0.108 0.000 2.046 214 T CA 1.221 63.281 62.100 -0.067 0.000 3.126 214 T CB -2.208 66.610 68.868 -0.082 0.000 2.130 214 T HN 0.435 nan 8.240 nan 0.000 1.215 215 D N 0.925 121.298 120.400 -0.044 0.000 2.265 215 D HA -0.030 4.611 4.640 0.001 0.000 0.208 215 D C 2.549 178.750 176.300 -0.165 0.000 0.977 215 D CA 1.617 55.566 54.000 -0.085 0.000 0.871 215 D CB -0.594 40.171 40.800 -0.059 0.000 0.925 215 D HN 0.997 nan 8.370 nan 0.000 0.485 216 C N -0.182 118.973 119.300 -0.241 0.000 2.411 216 C HA -0.087 4.374 4.460 0.001 0.000 0.279 216 C C 2.707 177.343 174.990 -0.590 0.000 1.288 216 C CA 0.500 59.291 59.018 -0.380 0.000 1.764 216 C CB -1.503 25.956 27.740 -0.467 0.000 1.974 216 C HN 0.304 nan 8.230 nan 0.000 0.498 217 V N -0.583 118.946 119.914 -0.642 0.000 3.041 217 V HA 0.017 4.138 4.120 0.001 0.000 0.260 217 V C 2.408 178.355 176.094 -0.245 0.000 1.105 217 V CA 2.193 64.149 62.300 -0.572 0.000 1.125 217 V CB -0.972 30.582 31.823 -0.447 0.000 0.730 217 V HN 0.519 nan 8.190 nan 0.000 0.479 218 E N 0.469 120.555 120.200 -0.189 0.000 2.208 218 E HA -0.054 4.296 4.350 0.001 0.000 0.193 218 E C 1.798 178.350 176.600 -0.080 0.000 0.988 218 E CA 1.200 57.534 56.400 -0.111 0.000 0.828 218 E CB 0.162 29.805 29.700 -0.095 0.000 0.763 218 E HN 0.465 nan 8.360 nan 0.000 0.478 219 V N -0.429 119.433 119.914 -0.087 0.000 3.621 219 V HA 0.153 4.274 4.120 0.001 0.000 0.285 219 V C 0.103 176.185 176.094 -0.019 0.000 1.346 219 V CA -0.077 62.191 62.300 -0.053 0.000 1.104 219 V CB 0.131 31.918 31.823 -0.061 0.000 0.913 219 V HN 0.359 nan 8.190 nan 0.000 0.432 220 C N 3.661 122.968 119.300 0.011 0.000 2.482 220 C HA 0.409 4.870 4.460 0.001 0.000 0.378 220 C C 0.253 175.271 174.990 0.048 0.000 1.284 220 C CA -1.109 57.965 59.018 0.093 0.000 1.826 220 C CB 0.787 28.702 27.740 0.292 0.000 2.473 220 C HN 0.510 nan 8.230 nan 0.000 0.562 221 P HA -0.094 nan 4.420 nan 0.000 0.217 221 P C 0.969 178.280 177.300 0.018 0.000 1.151 221 P CA 1.805 64.912 63.100 0.011 0.000 0.828 221 P CB -0.133 31.566 31.700 -0.002 0.000 0.788 222 V N -4.072 115.859 119.914 0.028 0.000 3.514 222 V HA 0.234 4.355 4.120 0.001 0.000 0.301 222 V C -0.247 175.871 176.094 0.040 0.000 1.346 222 V CA -0.238 62.077 62.300 0.025 0.000 1.156 222 V CB -1.565 30.267 31.823 0.015 0.000 1.029 222 V HN -0.065 nan 8.190 nan 0.000 0.428 223 D N 1.270 121.708 120.400 0.062 0.000 2.802 223 D HA -0.202 4.439 4.640 0.001 0.000 0.229 223 D C 0.821 177.163 176.300 0.070 0.000 1.203 223 D CA 1.310 55.355 54.000 0.075 0.000 0.712 223 D CB -1.176 39.634 40.800 0.017 0.000 0.973 223 D HN 0.953 nan 8.370 nan 0.000 0.407 224 C N -1.140 118.233 119.300 0.123 0.000 2.668 224 C HA 0.464 4.925 4.460 0.001 0.000 0.301 224 C C 0.674 175.726 174.990 0.103 0.000 1.351 224 C CA -1.082 58.020 59.018 0.140 0.000 1.757 224 C CB -1.384 26.399 27.740 0.073 0.000 2.179 224 C HN 0.163 nan 8.230 nan 0.000 0.586 225 F N 1.115 121.054 119.950 -0.019 0.000 2.394 225 F HA 0.599 5.127 4.527 0.001 0.000 0.340 225 F C 0.221 175.867 175.800 -0.256 0.000 1.105 225 F CA -0.206 57.797 58.000 0.006 0.000 1.124 225 F CB 0.683 39.664 39.000 -0.031 0.000 1.145 225 F HN 0.165 nan 8.300 nan 0.000 0.505 226 Y N 0.659 121.138 120.300 0.299 0.000 2.524 226 Y HA 0.393 4.944 4.550 0.001 0.000 0.344 226 Y C -0.303 175.806 175.900 0.348 0.000 1.012 226 Y CA -1.023 57.260 58.100 0.305 0.000 1.068 226 Y CB 1.851 40.506 38.460 0.325 0.000 1.249 226 Y HN 0.450 nan 8.280 nan 0.000 0.468 227 E N 1.033 121.424 120.200 0.318 0.000 2.176 227 E HA 0.557 4.908 4.350 0.001 0.000 0.267 227 E C -0.689 175.643 176.600 -0.446 0.000 0.893 227 E CA -0.519 55.897 56.400 0.026 0.000 0.761 227 E CB 1.389 31.057 29.700 -0.053 0.000 1.133 227 E HN 0.901 nan 8.360 nan 0.000 0.409 228 G N 3.312 111.516 108.800 -0.995 0.000 2.705 228 G HA2 0.349 4.310 3.960 0.001 0.000 0.299 228 G HA3 0.349 4.310 3.960 0.001 0.000 0.299 228 G C -2.109 172.366 174.900 -0.709 0.000 1.315 228 G CA -1.271 42.733 45.100 -1.826 0.000 1.045 228 G HN 0.366 nan 8.290 nan 0.000 0.517 229 P HA -0.037 nan 4.420 nan 0.000 0.216 229 P C 0.820 178.032 177.300 -0.147 0.000 1.153 229 P CA 1.337 64.294 63.100 -0.239 0.000 0.848 229 P CB 0.234 31.838 31.700 -0.160 0.000 0.787 230 N N -3.059 115.597 118.700 -0.074 0.000 2.305 230 N HA 0.167 4.908 4.740 0.001 0.000 0.248 230 N C -0.637 174.982 175.510 0.183 0.000 1.290 230 N CA -0.404 52.644 53.050 -0.004 0.000 0.873 230 N CB -0.179 38.278 38.487 -0.050 0.000 1.261 230 N HN 0.042 nan 8.380 nan 0.000 0.504 231 F N -0.012 119.927 119.950 -0.018 0.000 2.668 231 F HA 0.661 5.189 4.527 0.002 0.000 0.309 231 F C -1.976 173.945 175.800 0.202 0.000 1.117 231 F CA -1.224 56.870 58.000 0.158 0.000 0.951 231 F CB 1.186 40.390 39.000 0.340 0.000 1.323 231 F HN -0.150 nan 8.300 nan 0.000 0.451 232 L N 3.538 124.599 121.223 -0.270 0.000 2.341 232 L HA 0.853 5.194 4.340 0.001 0.000 0.267 232 L C -0.702 176.009 176.870 -0.265 0.000 1.009 232 L CA -0.870 53.939 54.840 -0.053 0.000 0.819 232 L CB 2.086 44.198 42.059 0.088 0.000 1.323 232 L HN 0.551 nan 8.230 nan 0.000 0.425 233 V N -0.871 119.132 119.914 0.148 0.000 3.113 233 V HA 0.682 4.803 4.120 0.001 0.000 0.316 233 V C -0.563 175.568 176.094 0.061 0.000 1.125 233 V CA -0.779 61.557 62.300 0.061 0.000 1.026 233 V CB 2.147 34.026 31.823 0.093 0.000 1.080 233 V HN 0.530 nan 8.190 nan 0.000 0.444 234 I N 1.903 122.432 120.570 -0.067 0.000 2.389 234 I HA 0.370 4.541 4.170 0.001 0.000 0.288 234 I C -0.576 175.540 176.117 -0.002 0.000 0.999 234 I CA -0.572 60.608 61.300 -0.199 0.000 1.129 234 I CB 1.323 39.147 38.000 -0.293 0.000 1.288 234 I HN 0.779 nan 8.210 nan 0.000 0.444 235 H N 9.391 128.459 119.070 -0.003 0.000 3.017 235 H HA 0.147 4.704 4.556 0.001 0.000 0.276 235 H C -1.673 173.637 175.328 -0.029 0.000 1.062 235 H CA -2.087 53.937 56.048 -0.039 0.000 1.486 235 H CB 1.218 30.962 29.762 -0.030 0.000 1.507 235 H HN 0.378 nan 8.280 nan 0.000 0.508 236 P HA -0.144 nan 4.420 nan 0.000 0.219 236 P C 0.185 177.576 177.300 0.153 0.000 1.146 236 P CA 1.058 64.232 63.100 0.123 0.000 0.808 236 P CB 0.589 32.313 31.700 0.041 0.000 0.779 237 D N -0.601 119.955 120.400 0.260 0.000 2.340 237 D HA 0.040 4.681 4.640 0.001 0.000 0.217 237 D C 1.519 177.805 176.300 -0.023 0.000 1.081 237 D CA 0.326 54.381 54.000 0.091 0.000 0.842 237 D CB 0.235 41.083 40.800 0.081 0.000 0.934 237 D HN 0.401 nan 8.370 nan 0.000 0.511 238 E N -0.317 119.868 120.200 -0.026 0.000 2.391 238 E HA 0.059 4.410 4.350 0.001 0.000 0.206 238 E C 0.511 177.114 176.600 0.006 0.000 0.851 238 E CA -0.134 56.233 56.400 -0.056 0.000 1.059 238 E CB 0.681 30.318 29.700 -0.105 0.000 1.065 238 E HN 0.045 nan 8.360 nan 0.000 0.512 239 C N 2.881 122.203 119.300 0.036 0.000 2.590 239 C HA 0.047 4.508 4.460 0.001 0.000 0.411 239 C C 1.719 176.733 174.990 0.039 0.000 1.420 239 C CA -0.175 58.861 59.018 0.030 0.000 1.643 239 C CB -0.975 26.799 27.740 0.057 0.000 2.528 239 C HN 0.465 nan 8.230 nan 0.000 0.606 240 I N 1.830 122.408 120.570 0.014 0.000 3.861 240 I HA 0.280 4.451 4.170 0.001 0.000 0.329 240 I C 0.460 176.588 176.117 0.018 0.000 1.321 240 I CA 0.171 61.480 61.300 0.016 0.000 1.126 240 I CB -0.472 37.528 38.000 -0.001 0.000 1.018 240 I HN 0.599 nan 8.210 nan 0.000 0.407 241 D N 1.374 121.790 120.400 0.027 0.000 2.945 241 D HA -0.212 4.429 4.640 0.001 0.000 0.225 241 D C 1.373 177.613 176.300 -0.101 0.000 1.158 241 D CA 1.218 55.255 54.000 0.062 0.000 0.805 241 D CB -1.511 39.409 40.800 0.200 0.000 1.098 241 D HN 0.821 nan 8.370 nan 0.000 0.426 242 C N -1.366 117.828 119.300 -0.177 0.000 2.511 242 C HA 0.558 5.018 4.460 0.001 0.000 0.277 242 C C 2.011 176.855 174.990 -0.243 0.000 1.451 242 C CA 0.593 59.520 59.018 -0.152 0.000 1.735 242 C CB -0.690 26.988 27.740 -0.103 0.000 1.704 242 C HN 0.870 nan 8.230 nan 0.000 0.571 243 A N 1.016 123.498 122.820 -0.563 0.000 2.799 243 A HA -0.252 4.068 4.320 0.001 0.000 0.274 243 A C 1.746 179.116 177.584 -0.356 0.000 1.393 243 A CA 1.540 53.111 52.037 -0.776 0.000 0.909 243 A CB -2.374 16.496 19.000 -0.217 0.000 1.012 243 A HN 1.675 nan 8.150 nan 0.000 0.653 244 S N -1.452 114.098 115.700 -0.250 0.000 2.528 244 S HA 0.003 4.474 4.470 0.001 0.000 0.219 244 S C 1.807 176.361 174.600 -0.076 0.000 0.985 244 S CA 1.099 59.227 58.200 -0.120 0.000 0.914 244 S CB -1.220 61.929 63.200 -0.084 0.000 0.776 244 S HN 1.684 nan 8.310 nan 0.000 0.526 245 C N 1.612 120.871 119.300 -0.069 0.000 2.446 245 C HA 0.174 4.635 4.460 0.001 0.000 0.279 245 C C 2.555 177.561 174.990 0.027 0.000 1.366 245 C CA 0.584 59.619 59.018 0.027 0.000 1.763 245 C CB -1.438 26.447 27.740 0.242 0.000 1.929 245 C HN 0.764 nan 8.230 nan 0.000 0.509 246 E N 2.865 123.078 120.200 0.022 0.000 2.112 246 E HA -0.012 4.338 4.350 0.001 0.000 0.190 246 E C -0.445 176.144 176.600 -0.019 0.000 0.979 246 E CA 1.085 57.509 56.400 0.040 0.000 0.814 246 E CB -1.456 28.343 29.700 0.165 0.000 0.762 246 E HN 0.414 nan 8.360 nan 0.000 0.460 247 P HA -0.113 nan 4.420 nan 0.000 0.221 247 P C 0.854 178.120 177.300 -0.057 0.000 1.145 247 P CA 1.058 64.134 63.100 -0.040 0.000 0.795 247 P CB 0.109 31.791 31.700 -0.030 0.000 0.775 248 E N -1.089 119.076 120.200 -0.057 0.000 2.112 248 E HA -0.063 4.288 4.350 0.001 0.000 0.190 248 E C 0.721 177.262 176.600 -0.098 0.000 0.979 248 E CA 0.269 56.624 56.400 -0.075 0.000 0.814 248 E CB -1.052 28.604 29.700 -0.074 0.000 0.762 248 E HN 0.165 nan 8.360 nan 0.000 0.460 249 C N 3.406 122.655 119.300 -0.086 0.000 2.638 249 C HA 0.062 4.523 4.460 0.001 0.000 0.410 249 C C -1.229 173.654 174.990 -0.179 0.000 1.404 249 C CA -1.256 57.702 59.018 -0.100 0.000 1.651 249 C CB 0.040 27.753 27.740 -0.046 0.000 2.495 249 C HN 0.108 nan 8.230 nan 0.000 0.606 250 P HA 0.082 nan 4.420 nan 0.000 0.231 250 P C 0.830 177.925 177.300 -0.342 0.000 1.168 250 P CA 0.964 63.783 63.100 -0.468 0.000 0.779 250 P CB 0.119 31.276 31.700 -0.905 0.000 0.844 251 A N 0.274 122.971 122.820 -0.204 0.000 2.307 251 A HA -0.015 4.306 4.320 0.001 0.000 0.218 251 A C 0.897 178.480 177.584 -0.002 0.000 1.228 251 A CA -0.059 51.990 52.037 0.022 0.000 0.857 251 A CB -1.067 18.074 19.000 0.235 0.000 0.897 251 A HN 0.298 nan 8.150 nan 0.000 0.495 252 Q N -1.960 117.791 119.800 -0.082 0.000 2.358 252 Q HA -0.313 4.028 4.340 0.001 0.000 0.318 252 Q C 0.754 176.608 176.000 -0.243 0.000 1.243 252 Q CA 0.675 56.386 55.803 -0.153 0.000 0.949 252 Q CB -2.315 26.349 28.738 -0.123 0.000 1.224 252 Q HN 0.858 nan 8.270 nan 0.000 0.473 253 A N -0.024 122.719 122.820 -0.128 0.000 2.218 253 A HA 0.301 4.622 4.320 0.001 0.000 0.209 253 A C 0.925 178.451 177.584 -0.097 0.000 1.168 253 A CA 0.062 52.073 52.037 -0.043 0.000 0.804 253 A CB 0.359 19.412 19.000 0.089 0.000 0.834 253 A HN 0.501 nan 8.150 nan 0.000 0.482 254 I N -0.361 120.074 120.570 -0.224 0.000 2.385 254 I HA 0.482 4.652 4.170 0.001 0.000 0.294 254 I C -0.966 174.948 176.117 -0.338 0.000 0.988 254 I CA -0.335 60.918 61.300 -0.079 0.000 1.265 254 I CB 1.153 39.215 38.000 0.104 0.000 1.388 254 I HN 0.097 nan 8.210 nan 0.000 0.480 255 F N 2.850 122.827 119.950 0.045 0.000 2.591 255 F HA 0.293 4.821 4.527 0.001 0.000 0.309 255 F C 0.458 176.006 175.800 -0.419 0.000 1.098 255 F CA -0.787 57.153 58.000 -0.099 0.000 0.937 255 F CB 2.040 40.985 39.000 -0.091 0.000 1.250 255 F HN 0.349 nan 8.300 nan 0.000 0.447 256 S N 1.343 116.708 115.700 -0.558 0.000 2.563 256 S HA -0.035 4.435 4.470 0.001 0.000 0.284 256 S C 1.319 175.674 174.600 -0.409 0.000 1.331 256 S CA -0.022 57.547 58.200 -1.051 0.000 1.047 256 S CB 0.798 63.609 63.200 -0.648 0.000 0.859 256 S HN 0.892 nan 8.310 nan 0.000 0.514 257 E N 1.794 121.797 120.200 -0.329 0.000 2.097 257 E HA -0.210 4.141 4.350 0.001 0.000 0.196 257 E C 0.360 176.897 176.600 -0.104 0.000 1.000 257 E CA 1.601 57.919 56.400 -0.136 0.000 0.804 257 E CB -0.122 29.529 29.700 -0.081 0.000 0.740 257 E HN 0.735 nan 8.360 nan 0.000 0.454 258 D N 0.026 120.360 120.400 -0.110 0.000 2.332 258 D HA -0.001 4.640 4.640 0.001 0.000 0.244 258 D C 0.304 176.560 176.300 -0.074 0.000 1.136 258 D CA 0.488 54.443 54.000 -0.075 0.000 0.884 258 D CB 0.228 40.998 40.800 -0.052 0.000 0.906 258 D HN 0.304 nan 8.370 nan 0.000 0.520 259 E N -0.592 119.554 120.200 -0.091 0.000 2.676 259 E HA 0.096 4.447 4.350 0.001 0.000 0.225 259 E C -0.224 176.262 176.600 -0.190 0.000 0.944 259 E CA -0.067 56.291 56.400 -0.071 0.000 1.156 259 E CB 1.659 31.371 29.700 0.019 0.000 1.117 259 E HN -0.072 nan 8.360 nan 0.000 0.523 260 V N 3.906 123.693 119.914 -0.213 0.000 2.485 260 V HA 0.032 4.153 4.120 0.001 0.000 0.287 260 V C -2.071 173.797 176.094 -0.376 0.000 1.022 260 V CA -0.990 61.089 62.300 -0.368 0.000 1.067 260 V CB 0.098 31.835 31.823 -0.143 0.000 0.967 260 V HN 0.062 nan 8.190 nan 0.000 0.479 261 P HA -0.076 nan 4.420 nan 0.000 0.266 261 P C 0.837 178.041 177.300 -0.160 0.000 1.180 261 P CA 0.320 63.227 63.100 -0.321 0.000 0.765 261 P CB 0.592 32.071 31.700 -0.368 0.000 0.806 262 E N 2.640 122.779 120.200 -0.103 0.000 2.118 262 E HA -0.242 4.109 4.350 0.001 0.000 0.195 262 E C 1.163 177.750 176.600 -0.023 0.000 0.992 262 E CA 1.898 58.266 56.400 -0.053 0.000 0.804 262 E CB -0.393 29.281 29.700 -0.042 0.000 0.741 262 E HN 0.494 nan 8.360 nan 0.000 0.458 263 D N -0.791 119.598 120.400 -0.019 0.000 2.349 263 D HA -0.115 4.526 4.640 0.001 0.000 0.224 263 D C 1.065 177.412 176.300 0.077 0.000 1.029 263 D CA 0.412 54.424 54.000 0.021 0.000 0.879 263 D CB -0.053 40.758 40.800 0.019 0.000 0.906 263 D HN 0.333 nan 8.370 nan 0.000 0.528 264 M N 0.066 119.707 119.600 0.069 0.000 2.589 264 M HA 0.136 4.617 4.480 0.001 0.000 0.344 264 M C 1.009 177.461 176.300 0.252 0.000 1.168 264 M CA -0.285 55.152 55.300 0.228 0.000 0.956 264 M CB 0.973 33.579 32.600 0.009 0.000 1.370 264 M HN -0.219 nan 8.290 nan 0.000 0.518 265 Q N 1.037 120.906 119.800 0.116 0.000 2.369 265 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 265 Q C 1.676 177.719 176.000 0.072 0.000 0.963 265 Q CA 1.017 56.863 55.803 0.071 0.000 0.894 265 Q CB 0.049 28.797 28.738 0.017 0.000 0.965 265 Q HN 0.635 nan 8.270 nan 0.000 0.475 266 E N -0.139 120.096 120.200 0.059 0.000 2.208 266 E HA -0.142 4.208 4.350 0.001 0.000 0.193 266 E C 1.531 178.089 176.600 -0.070 0.000 0.988 266 E CA 0.654 57.021 56.400 -0.055 0.000 0.828 266 E CB -0.631 28.975 29.700 -0.157 0.000 0.763 266 E HN 0.322 nan 8.360 nan 0.000 0.478 267 F N 1.485 121.442 119.950 0.012 0.000 2.269 267 F HA 0.006 4.534 4.527 0.001 0.000 0.301 267 F C 2.345 178.177 175.800 0.053 0.000 1.082 267 F CA 0.770 58.807 58.000 0.061 0.000 1.360 267 F CB -0.291 38.783 39.000 0.123 0.000 1.041 267 F HN -0.073 nan 8.300 nan 0.000 0.512 268 I N -0.513 120.164 120.570 0.177 0.000 2.226 268 I HA -0.287 3.883 4.170 0.001 0.000 0.245 268 I C 2.371 178.508 176.117 0.034 0.000 1.100 268 I CA 1.344 62.698 61.300 0.090 0.000 1.374 268 I CB -0.333 37.695 38.000 0.046 0.000 1.057 268 I HN 0.087 nan 8.210 nan 0.000 0.413 269 Q N 0.609 120.409 119.800 -0.000 0.000 2.398 269 Q HA 0.041 4.381 4.340 0.001 0.000 0.204 269 Q C 1.938 177.894 176.000 -0.073 0.000 0.932 269 Q CA 0.963 56.739 55.803 -0.045 0.000 0.916 269 Q CB 0.023 28.728 28.738 -0.055 0.000 1.024 269 Q HN 0.485 nan 8.270 nan 0.000 0.504 270 L N -0.289 120.899 121.223 -0.059 0.000 2.131 270 L HA -0.059 4.281 4.340 0.001 0.000 0.206 270 L C 1.862 178.699 176.870 -0.054 0.000 1.087 270 L CA 0.826 55.610 54.840 -0.094 0.000 0.767 270 L CB -0.323 41.663 42.059 -0.121 0.000 0.917 270 L HN 0.325 nan 8.230 nan 0.000 0.441 271 N N 0.134 118.858 118.700 0.041 0.000 2.142 271 N HA -0.156 4.585 4.740 0.001 0.000 0.186 271 N C 1.916 177.342 175.510 -0.140 0.000 1.023 271 N CA 1.255 54.307 53.050 0.005 0.000 0.852 271 N CB 0.012 38.537 38.487 0.063 0.000 0.998 271 N HN 0.286 nan 8.380 nan 0.000 0.424 272 A N 2.074 124.812 122.820 -0.137 0.000 1.877 272 A HA -0.156 4.164 4.320 0.001 0.000 0.216 272 A C 2.079 179.501 177.584 -0.271 0.000 1.186 272 A CA 1.269 53.179 52.037 -0.211 0.000 0.620 272 A CB -0.308 18.611 19.000 -0.136 0.000 0.822 272 A HN 0.181 nan 8.150 nan 0.000 0.443 273 E N -0.017 120.049 120.200 -0.223 0.000 2.072 273 E HA -0.115 4.236 4.350 0.001 0.000 0.191 273 E C 1.993 178.393 176.600 -0.334 0.000 0.985 273 E CA 1.034 57.291 56.400 -0.239 0.000 0.801 273 E CB -0.390 29.192 29.700 -0.196 0.000 0.750 273 E HN 0.670 nan 8.360 nan 0.000 0.452 274 L N 0.286 121.246 121.223 -0.439 0.000 2.418 274 L HA 0.047 4.388 4.340 0.001 0.000 0.218 274 L C 2.342 178.858 176.870 -0.590 0.000 1.125 274 L CA 0.491 54.882 54.840 -0.747 0.000 0.835 274 L CB -0.266 41.071 42.059 -1.203 0.000 0.953 274 L HN 0.014 nan 8.230 nan 0.000 0.454 275 A N -0.317 122.237 122.820 -0.444 0.000 2.015 275 A HA -0.124 4.197 4.320 0.001 0.000 0.219 275 A C 2.102 179.309 177.584 -0.629 0.000 1.163 275 A CA 1.041 52.762 52.037 -0.525 0.000 0.646 275 A CB -0.150 18.444 19.000 -0.676 0.000 0.806 275 A HN 0.263 nan 8.150 nan 0.000 0.448 276 E N -0.322 119.605 120.200 -0.456 0.000 2.208 276 E HA -0.084 4.267 4.350 0.001 0.000 0.193 276 E C 1.866 178.390 176.600 -0.128 0.000 0.988 276 E CA 1.627 57.868 56.400 -0.266 0.000 0.828 276 E CB -0.146 29.433 29.700 -0.202 0.000 0.763 276 E HN 0.693 nan 8.360 nan 0.000 0.478 277 V N -4.640 115.210 119.914 -0.106 0.000 3.548 277 V HA 0.265 4.386 4.120 0.001 0.000 0.279 277 V C 0.385 176.661 176.094 0.305 0.000 1.446 277 V CA -0.569 61.763 62.300 0.053 0.000 1.023 277 V CB -0.042 31.787 31.823 0.011 0.000 0.820 277 V HN -0.070 nan 8.190 nan 0.000 0.438 278 W N 2.570 123.924 121.300 0.091 0.000 2.375 278 W HA 0.618 5.279 4.660 0.001 0.000 0.336 278 W C -2.366 174.331 176.519 0.297 0.000 1.160 278 W CA -2.841 54.609 57.345 0.175 0.000 1.266 278 W CB 0.185 29.768 29.460 0.206 0.000 1.195 278 W HN 0.019 nan 8.180 nan 0.000 0.599 279 P HA -0.045 nan 4.420 nan 0.000 0.271 279 P C -0.080 177.343 177.300 0.205 0.000 1.216 279 P CA -0.058 63.211 63.100 0.281 0.000 0.771 279 P CB 0.752 32.527 31.700 0.124 0.000 0.864 280 N N 2.715 121.444 118.700 0.049 0.000 2.454 280 N HA 0.095 4.836 4.740 0.001 0.000 0.254 280 N C -0.594 174.803 175.510 -0.187 0.000 1.228 280 N CA -0.142 52.679 53.050 -0.382 0.000 0.900 280 N CB 0.296 38.611 38.487 -0.286 0.000 1.089 280 N HN 0.434 nan 8.380 nan 0.000 0.449 281 I N 2.302 122.750 120.570 -0.204 0.000 2.499 281 I HA 0.148 4.319 4.170 0.001 0.000 0.288 281 I C 0.714 176.776 176.117 -0.092 0.000 1.048 281 I CA -0.330 60.909 61.300 -0.102 0.000 1.062 281 I CB 1.787 39.747 38.000 -0.067 0.000 1.238 281 I HN 0.710 nan 8.210 nan 0.000 0.426 282 T N 1.661 116.168 114.554 -0.078 0.000 3.043 282 T HA 0.378 4.729 4.350 0.001 0.000 0.272 282 T C 0.283 174.939 174.700 -0.074 0.000 0.990 282 T CA -0.138 61.922 62.100 -0.066 0.000 0.897 282 T CB 0.082 68.921 68.868 -0.048 0.000 1.111 282 T HN 0.583 nan 8.240 nan 0.000 0.529 283 E N 1.613 121.768 120.200 -0.076 0.000 2.187 283 E HA 0.329 4.680 4.350 0.001 0.000 0.268 283 E C -0.914 175.638 176.600 -0.081 0.000 0.896 283 E CA -0.811 55.547 56.400 -0.070 0.000 0.766 283 E CB 2.136 31.805 29.700 -0.053 0.000 1.142 283 E HN 0.181 nan 8.360 nan 0.000 0.408 284 K N 3.911 124.263 120.400 -0.079 0.000 2.401 284 K HA 0.056 4.377 4.320 0.001 0.000 0.278 284 K C -0.236 176.331 176.600 -0.055 0.000 1.018 284 K CA 0.284 56.525 56.287 -0.076 0.000 0.981 284 K CB 0.547 33.007 32.500 -0.067 0.000 0.933 284 K HN 0.528 nan 8.250 nan 0.000 0.477 285 K N 2.274 122.643 120.400 -0.051 0.000 2.261 285 K HA 0.313 4.634 4.320 0.001 0.000 0.242 285 K C -0.890 175.690 176.600 -0.032 0.000 1.083 285 K CA -0.948 55.314 56.287 -0.042 0.000 0.880 285 K CB 0.562 33.033 32.500 -0.050 0.000 1.353 285 K HN 0.297 nan 8.250 nan 0.000 0.486 286 D N 1.978 122.359 120.400 -0.032 0.000 2.362 286 D HA 0.238 4.879 4.640 0.001 0.000 0.242 286 D C -2.159 174.111 176.300 -0.052 0.000 1.132 286 D CA -1.121 52.863 54.000 -0.027 0.000 0.907 286 D CB 0.471 41.255 40.800 -0.027 0.000 1.195 286 D HN 0.257 nan 8.370 nan 0.000 0.429 287 P HA 0.018 nan 4.420 nan 0.000 0.269 287 P C 0.137 177.351 177.300 -0.144 0.000 1.217 287 P CA -0.165 62.830 63.100 -0.176 0.000 0.783 287 P CB 0.535 32.081 31.700 -0.256 0.000 0.898 288 L N 3.252 124.366 121.223 -0.181 0.000 2.499 288 L HA -0.015 4.325 4.340 0.001 0.000 0.281 288 L C -1.034 175.780 176.870 -0.092 0.000 1.234 288 L CA -0.955 53.807 54.840 -0.129 0.000 0.839 288 L CB -0.186 41.784 42.059 -0.149 0.000 1.104 288 L HN 0.401 nan 8.230 nan 0.000 0.500 289 P HA -0.121 nan 4.420 nan 0.000 0.215 289 P C 0.018 177.323 177.300 0.008 0.000 1.153 289 P CA 1.272 64.359 63.100 -0.021 0.000 0.853 289 P CB 0.228 31.919 31.700 -0.014 0.000 0.788 290 D N -1.563 118.860 120.400 0.038 0.000 3.035 290 D HA 0.261 4.902 4.640 0.001 0.000 0.290 290 D C 1.159 177.577 176.300 0.197 0.000 1.360 290 D CA -0.084 53.990 54.000 0.124 0.000 0.862 290 D CB 0.344 41.263 40.800 0.198 0.000 1.078 290 D HN 0.003 nan 8.370 nan 0.000 0.487 291 A N 1.271 124.124 122.820 0.055 0.000 1.908 291 A HA -0.197 4.124 4.320 0.001 0.000 0.218 291 A C 1.946 179.610 177.584 0.133 0.000 1.181 291 A CA 1.290 53.325 52.037 -0.003 0.000 0.627 291 A CB -0.102 18.724 19.000 -0.289 0.000 0.818 291 A HN 0.230 nan 8.150 nan 0.000 0.445 292 E N -0.225 120.053 120.200 0.131 0.000 2.479 292 E HA -0.073 4.278 4.350 0.001 0.000 0.193 292 E C 0.171 176.815 176.600 0.073 0.000 1.049 292 E CA 0.651 57.136 56.400 0.142 0.000 0.870 292 E CB -0.310 29.473 29.700 0.138 0.000 0.944 292 E HN 0.479 nan 8.360 nan 0.000 0.492 293 D N 0.099 120.526 120.400 0.045 0.000 2.224 293 D HA -0.092 4.549 4.640 0.001 0.000 0.205 293 D C 0.826 176.936 176.300 -0.316 0.000 0.965 293 D CA 0.815 54.727 54.000 -0.147 0.000 0.852 293 D CB -0.322 40.346 40.800 -0.220 0.000 0.947 293 D HN 0.380 nan 8.370 nan 0.000 0.494 294 W N 0.787 122.091 121.300 0.006 0.000 3.114 294 W HA 0.111 4.771 4.660 0.001 0.000 0.279 294 W C 0.483 177.035 176.519 0.056 0.000 1.277 294 W CA -0.551 56.802 57.345 0.014 0.000 1.630 294 W CB 0.397 29.851 29.460 -0.011 0.000 1.087 294 W HN -0.250 nan 8.180 nan 0.000 0.637 295 D N 0.207 120.753 120.400 0.244 0.000 2.359 295 D HA 0.306 4.947 4.640 0.001 0.000 0.250 295 D C 1.127 177.512 176.300 0.141 0.000 1.264 295 D CA 1.315 55.450 54.000 0.225 0.000 0.911 295 D CB 0.499 41.458 40.800 0.265 0.000 1.056 295 D HN 0.275 nan 8.370 nan 0.000 0.499 296 G N 2.504 111.389 108.800 0.142 0.000 2.545 296 G HA2 -0.197 3.764 3.960 0.001 0.000 0.195 296 G HA3 -0.197 3.764 3.960 0.001 0.000 0.195 296 G C 0.258 175.215 174.900 0.095 0.000 1.009 296 G CA -0.036 45.122 45.100 0.096 0.000 0.703 296 G HN 0.499 nan 8.290 nan 0.000 0.479 297 V N 1.979 121.960 119.914 0.112 0.000 2.740 297 V HA 0.465 4.586 4.120 0.001 0.000 0.303 297 V C 0.539 176.734 176.094 0.169 0.000 1.054 297 V CA 0.360 62.726 62.300 0.111 0.000 1.106 297 V CB 1.311 33.195 31.823 0.102 0.000 0.957 297 V HN 0.361 nan 8.190 nan 0.000 0.486 298 K N 2.108 122.592 120.400 0.141 0.000 2.118 298 K HA 0.672 4.992 4.320 0.001 0.000 0.254 298 K C 0.713 177.416 176.600 0.173 0.000 0.961 298 K CA 0.175 56.549 56.287 0.145 0.000 0.876 298 K CB 1.280 33.841 32.500 0.102 0.000 1.077 298 K HN 0.985 nan 8.250 nan 0.000 0.440 299 G N 1.718 110.624 108.800 0.177 0.000 2.295 299 G HA2 -0.329 3.632 3.960 0.001 0.000 0.287 299 G HA3 -0.329 3.632 3.960 0.001 0.000 0.287 299 G C 0.252 175.282 174.900 0.216 0.000 1.055 299 G CA 0.421 45.625 45.100 0.173 0.000 0.922 299 G HN 0.597 nan 8.290 nan 0.000 0.503 300 K N -0.891 119.679 120.400 0.284 0.000 2.486 300 K HA 0.139 4.460 4.320 0.001 0.000 0.194 300 K C 2.459 179.195 176.600 0.226 0.000 1.033 300 K CA 0.658 57.166 56.287 0.369 0.000 1.004 300 K CB 0.030 32.736 32.500 0.344 0.000 0.798 300 K HN 0.409 nan 8.250 nan 0.000 0.495 301 L N 2.487 123.806 121.223 0.160 0.000 2.129 301 L HA -0.276 4.065 4.340 0.001 0.000 0.212 301 L C 2.360 179.181 176.870 -0.082 0.000 1.087 301 L CA 1.809 56.654 54.840 0.008 0.000 0.757 301 L CB -0.472 41.543 42.059 -0.074 0.000 0.896 301 L HN 0.262 nan 8.230 nan 0.000 0.434 302 Q N -2.246 117.486 119.800 -0.113 0.000 2.291 302 Q HA -0.218 4.122 4.340 0.001 0.000 0.205 302 Q C 1.365 177.216 176.000 -0.249 0.000 0.970 302 Q CA 1.982 57.661 55.803 -0.206 0.000 0.876 302 Q CB -0.633 27.946 28.738 -0.266 0.000 0.935 302 Q HN 0.653 nan 8.270 nan 0.000 0.455 303 H N -0.078 118.972 119.070 -0.034 0.000 2.553 303 H HA 0.196 4.752 4.556 0.001 0.000 0.265 303 H C -0.085 175.184 175.328 -0.099 0.000 0.964 303 H CA -0.516 55.485 56.048 -0.078 0.000 1.156 303 H CB 0.391 30.064 29.762 -0.149 0.000 1.411 303 H HN 0.141 nan 8.280 nan 0.000 0.558 304 L N 2.452 123.671 121.223 -0.007 0.000 2.513 304 L HA 0.016 4.356 4.340 0.001 0.000 0.272 304 L C -0.177 176.701 176.870 0.013 0.000 1.187 304 L CA 0.139 54.955 54.840 -0.041 0.000 0.895 304 L CB 0.471 42.434 42.059 -0.160 0.000 1.147 304 L HN 0.138 nan 8.230 nan 0.000 0.483 305 E N 5.060 125.299 120.200 0.065 0.000 2.115 305 E HA 0.555 4.905 4.350 0.001 0.000 0.282 305 E C -0.590 176.155 176.600 0.242 0.000 0.987 305 E CA -0.424 56.031 56.400 0.093 0.000 0.797 305 E CB 0.863 30.585 29.700 0.037 0.000 1.086 305 E HN 0.623 nan 8.360 nan 0.000 0.397 306 R N 0.000 120.638 120.500 0.230 0.000 2.786 306 R HA 0.000 4.341 4.340 0.001 0.000 0.208 306 R CA 0.000 56.318 56.100 0.364 0.000 0.921 306 R CB 0.000 30.464 30.300 0.274 0.000 0.687 306 R HN 0.000 nan 8.270 nan 0.000 0.535