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 3i8n_1_A DATA FIRST_RESID 192 DATA SEQUENCE PVTQVXTPRP VVFRVDATXT INEFLDKHKD TPFSRPLVYS EQKDNIIGFV DATA SEQUENCE HRLELFKXQQ SGSGQKQLGA VXRPIQVVLN NTALPKVFDQ XXTHRLQLAL DATA SEQUENCE VVDEYGTVLG LVTLEDIFEH LVGE 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 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P C 0.000 177.302 177.300 0.003 0.000 1.155 192 P CA 0.000 63.102 63.100 0.004 0.000 0.800 192 P CB 0.000 31.706 31.700 0.010 0.000 0.726 193 V N -0.107 119.802 119.914 -0.008 0.000 3.914 193 V HA -0.000 4.120 4.120 0.000 0.000 0.187 193 V C 1.883 177.953 176.094 -0.041 0.000 1.258 193 V CA 1.075 63.362 62.300 -0.021 0.000 1.298 193 V CB -0.308 31.507 31.823 -0.012 0.000 1.453 193 V HN 0.706 nan 8.190 nan 0.000 0.553 194 T N 0.339 114.877 114.554 -0.027 0.000 2.869 194 T HA -0.258 4.092 4.350 0.000 0.000 0.270 194 T C 1.572 176.255 174.700 -0.028 0.000 1.082 194 T CA 2.114 64.198 62.100 -0.026 0.000 1.123 194 T CB -0.202 68.661 68.868 -0.009 0.000 0.856 194 T HN 0.535 nan 8.240 nan 0.000 0.499 195 Q N -0.339 119.447 119.800 -0.022 0.000 2.472 195 Q HA 0.331 4.671 4.340 0.000 0.000 0.208 195 Q C 0.534 176.522 176.000 -0.020 0.000 0.958 195 Q CA 0.072 55.867 55.803 -0.013 0.000 0.932 195 Q CB 0.566 29.302 28.738 -0.003 0.000 1.007 195 Q HN 0.384 nan 8.270 nan 0.000 0.508 199 P HA 0.385 nan 4.420 nan 0.000 0.266 199 P C -0.181 177.119 177.300 -0.000 0.000 1.195 199 P CA -0.349 62.746 63.100 -0.009 0.000 0.768 199 P CB 0.402 32.098 31.700 -0.006 0.000 0.838 200 R N 3.697 124.201 120.500 0.006 0.000 2.490 200 R HA 0.349 4.689 4.340 0.000 0.000 0.278 200 R C -2.119 174.189 176.300 0.013 0.000 1.069 200 R CA -1.599 54.511 56.100 0.017 0.000 1.080 200 R CB -0.447 29.871 30.300 0.031 0.000 1.030 200 R HN 0.371 nan 8.270 nan 0.000 0.491 201 P HA 0.006 nan 4.420 nan 0.000 0.271 201 P C -0.634 176.669 177.300 0.004 0.000 1.218 201 P CA -0.304 62.801 63.100 0.009 0.000 0.780 201 P CB 0.560 32.267 31.700 0.012 0.000 0.901 202 V N 3.981 123.890 119.914 -0.007 0.000 2.415 202 V HA 0.033 4.153 4.120 0.000 0.000 0.267 202 V C 1.554 177.631 176.094 -0.029 0.000 1.042 202 V CA 0.372 62.664 62.300 -0.014 0.000 1.000 202 V CB 0.378 32.192 31.823 -0.016 0.000 1.015 202 V HN 0.530 nan 8.190 nan 0.000 0.478 203 V N 2.180 122.063 119.914 -0.051 0.000 3.612 203 V HA 0.427 4.547 4.120 0.000 0.000 0.268 203 V C 0.263 176.255 176.094 -0.170 0.000 1.365 203 V CA 0.329 62.553 62.300 -0.127 0.000 1.044 203 V CB 0.446 32.158 31.823 -0.185 0.000 0.820 203 V HN 0.519 nan 8.190 nan 0.000 0.444 204 F N 3.547 123.304 119.950 -0.321 0.000 2.430 204 F HA 0.770 5.297 4.527 0.000 0.000 0.362 204 F C -0.222 175.526 175.800 -0.086 0.000 1.103 204 F CA -2.022 55.795 58.000 -0.305 0.000 1.045 204 F CB 0.950 39.708 39.000 -0.402 0.000 1.276 204 F HN 0.060 nan 8.300 nan 0.000 0.444 205 R N 4.657 125.220 120.500 0.106 0.000 2.562 205 R HA 0.786 5.126 4.340 0.000 0.000 0.298 205 R C -1.149 175.270 176.300 0.198 0.000 0.961 205 R CA -1.088 55.067 56.100 0.092 0.000 0.881 205 R CB 2.481 32.895 30.300 0.190 0.000 1.159 205 R HN 0.381 nan 8.270 nan 0.000 0.450 206 V N -1.829 118.117 119.914 0.052 0.000 2.876 206 V HA 0.429 4.549 4.120 0.000 0.000 0.312 206 V C -0.457 175.368 176.094 -0.447 0.000 1.085 206 V CA -1.143 61.159 62.300 0.003 0.000 0.945 206 V CB 2.144 33.990 31.823 0.038 0.000 1.017 206 V HN 0.645 nan 8.190 nan 0.000 0.428 207 D N 2.102 122.161 120.400 -0.567 0.000 2.390 207 D HA 0.377 5.017 4.640 0.000 0.000 0.249 207 D C 1.205 177.242 176.300 -0.438 0.000 1.144 207 D CA 0.676 54.154 54.000 -0.870 0.000 0.880 207 D CB 2.143 42.709 40.800 -0.390 0.000 1.182 207 D HN 0.901 nan 8.370 nan 0.000 0.451 208 A N 3.440 126.012 122.820 -0.412 0.000 2.024 208 A HA -0.092 4.228 4.320 0.000 0.000 0.220 208 A C 1.353 178.847 177.584 -0.149 0.000 1.164 208 A CA 1.670 53.570 52.037 -0.228 0.000 0.643 208 A CB -0.676 18.220 19.000 -0.173 0.000 0.806 208 A HN 0.698 nan 8.150 nan 0.000 0.451 212 I N 1.848 122.458 120.570 0.065 0.000 2.208 212 I HA -0.209 3.961 4.170 0.000 0.000 0.245 212 I C 2.269 178.491 176.117 0.175 0.000 1.097 212 I CA 1.729 63.093 61.300 0.106 0.000 1.363 212 I CB -0.331 37.695 38.000 0.042 0.000 1.051 212 I HN 0.648 nan 8.210 nan 0.000 0.413 213 N N 0.572 119.339 118.700 0.112 0.000 2.043 213 N HA -0.226 4.514 4.740 0.000 0.000 0.193 213 N C 1.732 177.314 175.510 0.120 0.000 1.037 213 N CA 1.435 54.547 53.050 0.104 0.000 0.851 213 N CB -0.120 38.403 38.487 0.059 0.000 1.027 213 N HN 0.381 nan 8.380 nan 0.000 0.422 214 E N 0.210 120.479 120.200 0.116 0.000 2.085 214 E HA -0.222 4.128 4.350 0.000 0.000 0.194 214 E C 1.680 178.370 176.600 0.151 0.000 0.994 214 E CA 0.996 57.459 56.400 0.105 0.000 0.801 214 E CB -0.184 29.576 29.700 0.100 0.000 0.743 214 E HN 0.361 nan 8.360 nan 0.000 0.453 215 F N 1.363 121.383 119.950 0.115 0.000 2.075 215 F HA -0.166 4.361 4.527 0.000 0.000 0.297 215 F C 1.920 177.857 175.800 0.229 0.000 1.113 215 F CA 1.369 59.502 58.000 0.223 0.000 1.218 215 F CB -0.133 38.977 39.000 0.185 0.000 0.984 215 F HN -0.101 nan 8.300 nan 0.000 0.472 216 L N -0.109 121.298 121.223 0.306 0.000 2.191 216 L HA -0.210 4.130 4.340 0.000 0.000 0.212 216 L C 2.171 179.067 176.870 0.043 0.000 1.103 216 L CA 1.161 56.118 54.840 0.195 0.000 0.769 216 L CB -0.858 41.380 42.059 0.298 0.000 0.908 216 L HN 0.219 nan 8.230 nan 0.000 0.438 217 D N 0.454 120.870 120.400 0.025 0.000 2.075 217 D HA -0.191 4.449 4.640 0.000 0.000 0.196 217 D C 2.129 178.352 176.300 -0.129 0.000 0.985 217 D CA 1.245 55.229 54.000 -0.027 0.000 0.834 217 D CB 0.090 40.885 40.800 -0.008 0.000 0.987 217 D HN 0.146 nan 8.370 nan 0.000 0.452 218 K N -0.246 120.009 120.400 -0.242 0.000 2.283 218 K HA -0.109 4.212 4.320 0.000 0.000 0.202 218 K C 0.712 176.915 176.600 -0.661 0.000 1.048 218 K CA 0.930 56.931 56.287 -0.476 0.000 0.948 218 K CB 0.165 32.279 32.500 -0.644 0.000 0.742 218 K HN 0.284 nan 8.250 nan 0.000 0.458 219 H N -0.180 118.741 119.070 -0.249 0.000 2.510 219 H HA 0.095 4.651 4.556 0.000 0.000 0.266 219 H C -0.599 174.611 175.328 -0.198 0.000 1.146 219 H CA -0.382 55.493 56.048 -0.287 0.000 0.993 219 H CB 0.374 29.837 29.762 -0.498 0.000 1.727 219 H HN -0.042 nan 8.280 nan 0.000 0.590 220 K N 1.928 122.288 120.400 -0.068 0.000 2.489 220 K HA -0.073 4.247 4.320 0.000 0.000 0.278 220 K C 0.145 176.723 176.600 -0.036 0.000 1.000 220 K CA 0.495 56.763 56.287 -0.033 0.000 1.012 220 K CB 0.231 32.712 32.500 -0.032 0.000 0.903 220 K HN 0.149 nan 8.250 nan 0.000 0.485 221 D N 1.064 121.447 120.400 -0.028 0.000 3.012 221 D HA -0.190 4.450 4.640 0.000 0.000 0.222 221 D C -0.522 175.741 176.300 -0.062 0.000 1.167 221 D CA 1.329 55.303 54.000 -0.043 0.000 0.854 221 D CB -1.863 38.907 40.800 -0.051 0.000 1.107 221 D HN 0.678 nan 8.370 nan 0.000 0.421 222 T N 1.052 115.580 114.554 -0.043 0.000 2.928 222 T HA 0.200 4.550 4.350 0.000 0.000 0.305 222 T C -0.680 173.928 174.700 -0.153 0.000 1.035 222 T CA -0.827 61.217 62.100 -0.093 0.000 1.145 222 T CB 1.211 70.050 68.868 -0.048 0.000 0.963 222 T HN -0.053 nan 8.240 nan 0.000 0.545 223 P HA 0.061 nan 4.420 nan 0.000 0.229 223 P C -0.139 176.931 177.300 -0.384 0.000 1.160 223 P CA 0.462 63.301 63.100 -0.435 0.000 0.777 223 P CB 0.053 31.346 31.700 -0.677 0.000 0.814 224 F N 1.354 121.291 119.950 -0.022 0.000 2.411 224 F HA 0.175 4.702 4.527 0.000 0.000 0.355 224 F C 1.866 177.800 175.800 0.223 0.000 1.117 224 F CA -0.472 57.577 58.000 0.081 0.000 1.139 224 F CB 0.863 39.880 39.000 0.030 0.000 1.120 224 F HN -0.138 nan 8.300 nan 0.000 0.493 225 S N 1.924 117.847 115.700 0.370 0.000 2.503 225 S HA 0.078 4.548 4.470 0.000 0.000 0.215 225 S C 0.785 175.578 174.600 0.322 0.000 1.003 225 S CA -0.317 58.067 58.200 0.307 0.000 0.910 225 S CB 0.028 63.350 63.200 0.204 0.000 0.790 225 S HN 0.540 nan 8.310 nan 0.000 0.514 226 R N 1.769 122.457 120.500 0.312 0.000 3.463 226 R HA 0.423 4.763 4.340 0.000 0.000 0.303 226 R C -3.310 173.056 176.300 0.110 0.000 1.370 226 R CA -1.974 54.237 56.100 0.185 0.000 1.524 226 R CB -0.944 29.415 30.300 0.100 0.000 1.389 226 R HN 0.228 nan 8.270 nan 0.000 0.640 227 P HA 0.140 nan 4.420 nan 0.000 0.275 227 P C 0.051 177.174 177.300 -0.296 0.000 1.276 227 P CA -0.015 62.801 63.100 -0.472 0.000 0.782 227 P CB 0.642 32.007 31.700 -0.558 0.000 0.851 228 L N 3.543 124.612 121.223 -0.258 0.000 2.350 228 L HA 0.358 4.698 4.340 0.000 0.000 0.275 228 L C 0.289 177.080 176.870 -0.131 0.000 1.099 228 L CA -0.951 53.824 54.840 -0.108 0.000 0.808 228 L CB 1.131 43.166 42.059 -0.040 0.000 1.149 228 L HN 0.079 nan 8.230 nan 0.000 0.442 229 V N 2.859 122.721 119.914 -0.088 0.000 2.427 229 V HA 0.271 4.391 4.120 0.000 0.000 0.286 229 V C -0.483 175.595 176.094 -0.026 0.000 1.034 229 V CA -0.568 61.655 62.300 -0.128 0.000 0.893 229 V CB 1.143 32.862 31.823 -0.174 0.000 0.982 229 V HN 0.560 nan 8.190 nan 0.000 0.452 230 Y N 2.315 122.584 120.300 -0.053 0.000 2.457 230 Y HA 0.728 5.278 4.550 0.000 0.000 0.333 230 Y C 1.038 176.924 175.900 -0.023 0.000 1.119 230 Y CA -0.490 57.591 58.100 -0.031 0.000 1.143 230 Y CB 1.677 40.124 38.460 -0.021 0.000 1.230 230 Y HN 0.442 nan 8.280 nan 0.000 0.469 231 S N 0.088 115.875 115.700 0.144 0.000 2.297 231 S HA 0.021 4.491 4.470 0.000 0.000 0.200 231 S C 1.239 175.918 174.600 0.131 0.000 1.011 231 S CA 1.127 59.359 58.200 0.054 0.000 0.938 231 S CB -0.197 63.028 63.200 0.041 0.000 0.924 231 S HN 0.853 nan 8.310 nan 0.000 0.504 232 E N -0.282 120.023 120.200 0.175 0.000 2.306 232 E HA 0.255 4.606 4.350 0.000 0.000 0.201 232 E C 0.097 176.809 176.600 0.188 0.000 0.874 232 E CA 0.236 56.735 56.400 0.165 0.000 0.972 232 E CB 0.065 29.815 29.700 0.082 0.000 0.957 232 E HN 0.367 nan 8.360 nan 0.000 0.492 233 Q N 0.921 120.791 119.800 0.116 0.000 2.222 233 Q HA 0.227 4.567 4.340 0.000 0.000 0.252 233 Q C 0.560 176.470 176.000 -0.150 0.000 0.926 233 Q CA 0.050 55.848 55.803 -0.008 0.000 0.899 233 Q CB 1.505 30.233 28.738 -0.017 0.000 1.250 233 Q HN -0.107 nan 8.270 nan 0.000 0.441 234 K N 0.751 120.874 120.400 -0.462 0.000 2.280 234 K HA -0.142 4.178 4.320 0.000 0.000 0.202 234 K C 0.456 176.868 176.600 -0.314 0.000 1.047 234 K CA 0.977 56.769 56.287 -0.824 0.000 0.942 234 K CB 0.268 32.367 32.500 -0.669 0.000 0.739 234 K HN 0.542 nan 8.250 nan 0.000 0.457 235 D N 0.505 120.807 120.400 -0.163 0.000 2.348 235 D HA -0.088 4.552 4.640 0.000 0.000 0.216 235 D C 0.093 176.384 176.300 -0.014 0.000 0.970 235 D CA 0.692 54.650 54.000 -0.069 0.000 0.889 235 D CB -0.100 40.670 40.800 -0.050 0.000 0.912 235 D HN 0.027 nan 8.370 nan 0.000 0.524 236 N N 0.951 119.663 118.700 0.021 0.000 3.091 236 N HA 0.046 4.786 4.740 0.000 0.000 0.255 236 N C -0.890 174.678 175.510 0.096 0.000 1.204 236 N CA -0.353 52.732 53.050 0.059 0.000 0.990 236 N CB -0.104 38.423 38.487 0.067 0.000 1.260 236 N HN -0.154 nan 8.380 nan 0.000 0.502 237 I N 3.703 124.315 120.570 0.070 0.000 2.517 237 I HA 0.041 4.211 4.170 0.000 0.000 0.285 237 I C 1.534 177.679 176.117 0.046 0.000 1.106 237 I CA 0.166 61.508 61.300 0.069 0.000 1.402 237 I CB 0.179 38.205 38.000 0.044 0.000 1.399 237 I HN 0.486 nan 8.210 nan 0.000 0.535 238 I N 2.343 122.934 120.570 0.036 0.000 4.327 238 I HA 0.608 4.778 4.170 0.000 0.000 0.331 238 I C 0.625 176.749 176.117 0.011 0.000 1.348 238 I CA -0.080 61.230 61.300 0.016 0.000 1.152 238 I CB 0.931 38.930 38.000 -0.002 0.000 1.151 238 I HN 0.541 nan 8.210 nan 0.000 0.410 239 G N 1.611 110.425 108.800 0.023 0.000 2.430 239 G HA2 0.498 4.458 3.960 0.000 0.000 0.300 239 G HA3 0.498 4.458 3.960 0.000 0.000 0.300 239 G C -1.762 173.197 174.900 0.099 0.000 1.330 239 G CA -0.479 44.643 45.100 0.037 0.000 0.813 239 G HN 0.307 nan 8.290 nan 0.000 0.487 240 F N -1.006 118.840 119.950 -0.174 0.000 2.643 240 F HA 0.877 5.404 4.527 0.000 0.000 0.314 240 F C -0.494 175.114 175.800 -0.319 0.000 1.096 240 F CA -1.324 56.530 58.000 -0.242 0.000 0.953 240 F CB 1.796 40.662 39.000 -0.223 0.000 1.345 240 F HN 0.807 nan 8.300 nan 0.000 0.468 241 V N -1.279 118.409 119.914 -0.375 0.000 3.102 241 V HA 0.656 4.776 4.120 0.000 0.000 0.312 241 V C -1.631 174.222 176.094 -0.402 0.000 1.135 241 V CA -0.904 61.100 62.300 -0.494 0.000 1.022 241 V CB 1.783 33.308 31.823 -0.496 0.000 1.056 241 V HN 1.007 nan 8.190 nan 0.000 0.436 242 H N 0.692 119.705 119.070 -0.095 0.000 2.589 242 H HA 0.556 5.112 4.556 0.000 0.000 0.335 242 H C 0.572 175.931 175.328 0.051 0.000 1.019 242 H CA -0.663 55.407 56.048 0.036 0.000 1.213 242 H CB 2.140 31.933 29.762 0.050 0.000 1.472 242 H HN 0.648 nan 8.280 nan 0.000 0.508 243 R N 1.338 122.006 120.500 0.280 0.000 2.103 243 R HA -0.172 4.168 4.340 0.000 0.000 0.242 243 R C 1.798 178.253 176.300 0.259 0.000 1.142 243 R CA 1.187 57.478 56.100 0.318 0.000 0.960 243 R CB -0.155 30.370 30.300 0.375 0.000 0.858 243 R HN 0.450 nan 8.270 nan 0.000 0.439 244 L N 1.230 122.575 121.223 0.203 0.000 2.017 244 L HA -0.170 4.170 4.340 0.000 0.000 0.208 244 L C 2.092 179.083 176.870 0.200 0.000 1.073 244 L CA 1.923 56.870 54.840 0.178 0.000 0.745 244 L CB -0.663 41.459 42.059 0.104 0.000 0.894 244 L HN 0.199 nan 8.230 nan 0.000 0.432 245 E N -0.681 119.610 120.200 0.152 0.000 2.058 245 E HA -0.248 4.102 4.350 0.000 0.000 0.194 245 E C 2.260 178.912 176.600 0.086 0.000 0.997 245 E CA 1.746 58.207 56.400 0.102 0.000 0.801 245 E CB -0.225 29.525 29.700 0.084 0.000 0.746 245 E HN 0.582 nan 8.360 nan 0.000 0.450 246 L N -0.106 121.175 121.223 0.097 0.000 2.046 246 L HA -0.155 4.185 4.340 0.000 0.000 0.208 246 L C 2.449 179.405 176.870 0.144 0.000 1.077 246 L CA 0.989 55.874 54.840 0.075 0.000 0.747 246 L CB -0.463 41.626 42.059 0.051 0.000 0.896 246 L HN 0.249 nan 8.230 nan 0.000 0.432 247 F N 0.970 120.968 119.950 0.080 0.000 2.134 247 F HA -0.114 4.413 4.527 0.000 0.000 0.299 247 F C 1.725 177.553 175.800 0.047 0.000 1.097 247 F CA 0.943 58.990 58.000 0.077 0.000 1.264 247 F CB -0.082 38.969 39.000 0.085 0.000 1.001 247 F HN -0.145 nan 8.300 nan 0.000 0.479 251 Q N 0.572 120.159 119.800 -0.356 0.000 2.364 251 Q HA 0.058 4.398 4.340 0.000 0.000 0.209 251 Q C 1.086 176.988 176.000 -0.162 0.000 0.977 251 Q CA 1.479 57.097 55.803 -0.308 0.000 0.885 251 Q CB 0.126 28.618 28.738 -0.411 0.000 0.941 251 Q HN 0.227 nan 8.270 nan 0.000 0.464 252 S N -0.800 114.822 115.700 -0.131 0.000 2.634 252 S HA 0.282 4.753 4.470 0.000 0.000 0.221 252 S C 1.107 175.669 174.600 -0.064 0.000 0.952 252 S CA 0.415 58.567 58.200 -0.081 0.000 0.930 252 S CB 0.485 63.646 63.200 -0.065 0.000 0.780 252 S HN 0.551 nan 8.310 nan 0.000 0.498 253 G N 1.413 110.170 108.800 -0.071 0.000 2.143 253 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 253 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 253 G C 0.534 175.408 174.900 -0.043 0.000 0.991 253 G CA 0.398 45.468 45.100 -0.051 0.000 0.689 253 G HN 0.488 nan 8.290 nan 0.000 0.522 254 S N -0.008 115.662 115.700 -0.049 0.000 2.622 254 S HA 0.369 4.839 4.470 0.000 0.000 0.236 254 S C 2.128 176.710 174.600 -0.031 0.000 0.956 254 S CA 0.778 58.954 58.200 -0.039 0.000 0.971 254 S CB 0.401 63.575 63.200 -0.043 0.000 0.782 254 S HN 1.020 nan 8.310 nan 0.000 0.468 255 G N 1.152 109.935 108.800 -0.028 0.000 2.498 255 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 255 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 255 G C 1.107 176.010 174.900 0.005 0.000 1.119 255 G CA 0.366 45.462 45.100 -0.008 0.000 0.766 255 G HN 0.487 nan 8.290 nan 0.000 0.552 256 Q N -0.476 119.321 119.800 -0.005 0.000 2.392 256 Q HA 0.151 4.491 4.340 0.000 0.000 0.203 256 Q C 0.678 176.674 176.000 -0.008 0.000 0.917 256 Q CA -0.143 55.660 55.803 -0.001 0.000 0.939 256 Q CB 0.128 28.863 28.738 -0.005 0.000 1.063 256 Q HN 0.295 nan 8.270 nan 0.000 0.516 257 K N 1.143 121.533 120.400 -0.016 0.000 2.355 257 K HA 0.046 4.366 4.320 0.000 0.000 0.270 257 K C -0.334 176.249 176.600 -0.030 0.000 1.003 257 K CA 0.226 56.496 56.287 -0.027 0.000 0.957 257 K CB 0.595 33.073 32.500 -0.037 0.000 0.939 257 K HN 0.177 nan 8.250 nan 0.000 0.482 258 Q N 1.737 121.513 119.800 -0.040 0.000 2.299 258 Q HA 0.027 4.367 4.340 0.000 0.000 0.246 258 Q C 1.008 176.960 176.000 -0.081 0.000 0.935 258 Q CA -0.579 55.194 55.803 -0.051 0.000 0.887 258 Q CB 0.851 29.558 28.738 -0.051 0.000 1.223 258 Q HN 0.372 nan 8.270 nan 0.000 0.439 259 L N 2.151 123.312 121.223 -0.103 0.000 2.013 259 L HA -0.190 4.150 4.340 0.000 0.000 0.212 259 L C 2.169 178.944 176.870 -0.158 0.000 1.073 259 L CA 2.372 57.115 54.840 -0.162 0.000 0.753 259 L CB -1.427 40.511 42.059 -0.202 0.000 0.890 259 L HN 0.984 nan 8.230 nan 0.000 0.432 260 G N -1.409 107.311 108.800 -0.134 0.000 2.475 260 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 260 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 260 G C 1.542 176.380 174.900 -0.104 0.000 1.125 260 G CA 0.883 45.912 45.100 -0.119 0.000 0.755 260 G HN 0.542 nan 8.290 nan 0.000 0.565 261 A N -0.550 122.214 122.820 -0.093 0.000 2.169 261 A HA 0.519 4.839 4.320 0.000 0.000 0.212 261 A C 1.186 178.715 177.584 -0.091 0.000 1.153 261 A CA 1.153 53.142 52.037 -0.080 0.000 0.756 261 A CB -0.184 18.779 19.000 -0.063 0.000 0.813 261 A HN 0.890 nan 8.150 nan 0.000 0.471 265 P HA 0.106 nan 4.420 nan 0.000 0.271 265 P C -0.416 176.940 177.300 0.092 0.000 1.218 265 P CA -0.515 62.574 63.100 -0.018 0.000 0.780 265 P CB 0.514 32.203 31.700 -0.018 0.000 0.901 266 I N 2.859 123.487 120.570 0.097 0.000 2.588 266 I HA 0.032 4.202 4.170 0.000 0.000 0.283 266 I C 0.083 176.247 176.117 0.078 0.000 1.119 266 I CA 0.659 62.035 61.300 0.127 0.000 1.419 266 I CB -0.048 37.999 38.000 0.078 0.000 1.394 266 I HN 0.209 nan 8.210 nan 0.000 0.562 267 Q N 5.828 125.670 119.800 0.070 0.000 2.345 267 Q HA 0.544 4.884 4.340 0.000 0.000 0.268 267 Q C -1.160 174.850 176.000 0.016 0.000 1.054 267 Q CA -0.790 55.037 55.803 0.041 0.000 0.835 267 Q CB 2.265 31.036 28.738 0.055 0.000 1.339 267 Q HN 0.428 nan 8.270 nan 0.000 0.447 268 V N 1.727 121.649 119.914 0.015 0.000 2.547 268 V HA 0.583 4.703 4.120 0.000 0.000 0.299 268 V C -0.169 175.931 176.094 0.011 0.000 1.040 268 V CA -0.750 61.554 62.300 0.007 0.000 0.913 268 V CB 1.976 33.803 31.823 0.007 0.000 0.992 268 V HN 0.604 nan 8.190 nan 0.000 0.449 269 V N 3.345 123.263 119.914 0.006 0.000 2.680 269 V HA 0.685 4.805 4.120 0.000 0.000 0.309 269 V C -0.731 175.365 176.094 0.003 0.000 1.052 269 V CA -1.014 61.292 62.300 0.010 0.000 0.908 269 V CB 1.702 33.534 31.823 0.014 0.000 1.001 269 V HN 0.519 nan 8.190 nan 0.000 0.431 270 L N 3.616 124.840 121.223 0.001 0.000 2.397 270 L HA 0.407 4.747 4.340 0.000 0.000 0.271 270 L C 1.723 178.588 176.870 -0.008 0.000 1.148 270 L CA 0.390 55.225 54.840 -0.008 0.000 0.825 270 L CB 0.156 42.206 42.059 -0.015 0.000 1.117 270 L HN 0.945 nan 8.230 nan 0.000 0.456 271 N N 1.798 120.489 118.700 -0.015 0.000 2.149 271 N HA -0.179 4.561 4.740 0.000 0.000 0.188 271 N C 0.654 176.156 175.510 -0.013 0.000 1.019 271 N CA 1.396 54.438 53.050 -0.013 0.000 0.857 271 N CB 0.038 38.516 38.487 -0.014 0.000 0.997 271 N HN 0.557 nan 8.380 nan 0.000 0.426 272 N N -0.295 118.393 118.700 -0.019 0.000 2.389 272 N HA 0.055 4.795 4.740 0.000 0.000 0.237 272 N C -0.784 174.722 175.510 -0.007 0.000 1.148 272 N CA 0.201 53.242 53.050 -0.016 0.000 0.854 272 N CB 0.165 38.635 38.487 -0.028 0.000 1.115 272 N HN 0.131 nan 8.380 nan 0.000 0.492 273 T N 0.185 114.740 114.554 0.001 0.000 2.829 273 T HA 0.523 4.873 4.350 0.000 0.000 0.282 273 T C 0.435 175.147 174.700 0.019 0.000 0.990 273 T CA -0.768 61.338 62.100 0.010 0.000 1.028 273 T CB 1.908 70.785 68.868 0.015 0.000 0.951 273 T HN 0.196 nan 8.240 nan 0.000 0.460 274 A N 2.984 125.818 122.820 0.022 0.000 2.520 274 A HA 0.259 4.579 4.320 0.000 0.000 0.245 274 A C 1.408 179.019 177.584 0.046 0.000 1.072 274 A CA -0.420 51.634 52.037 0.029 0.000 0.761 274 A CB -0.186 18.829 19.000 0.024 0.000 1.004 274 A HN 0.777 nan 8.150 nan 0.000 0.499 275 L N 3.826 125.083 121.223 0.057 0.000 2.013 275 L HA -0.098 4.242 4.340 0.000 0.000 0.212 275 L C -0.423 176.509 176.870 0.104 0.000 1.073 275 L CA 2.372 57.263 54.840 0.085 0.000 0.753 275 L CB -1.777 40.348 42.059 0.110 0.000 0.890 275 L HN 0.527 nan 8.230 nan 0.000 0.432 276 P HA -0.205 nan 4.420 nan 0.000 0.215 276 P C 1.709 179.089 177.300 0.134 0.000 1.153 276 P CA 1.428 64.576 63.100 0.081 0.000 0.853 276 P CB 0.043 31.758 31.700 0.026 0.000 0.788 277 K N -0.165 120.285 120.400 0.084 0.000 2.025 277 K HA -0.104 4.216 4.320 0.000 0.000 0.207 277 K C 1.841 178.480 176.600 0.065 0.000 1.049 277 K CA 1.295 57.620 56.287 0.064 0.000 0.933 277 K CB -0.615 31.909 32.500 0.039 0.000 0.714 277 K HN -0.138 nan 8.250 nan 0.000 0.438 278 V N 1.260 121.222 119.914 0.079 0.000 2.287 278 V HA -0.259 3.861 4.120 0.000 0.000 0.248 278 V C 2.087 178.232 176.094 0.085 0.000 1.053 278 V CA 2.068 64.411 62.300 0.072 0.000 1.027 278 V CB -0.663 31.207 31.823 0.079 0.000 0.646 278 V HN 0.354 nan 8.190 nan 0.000 0.447 279 F N 1.622 121.576 119.950 0.007 0.000 2.069 279 F HA -0.230 4.297 4.527 0.000 0.000 0.298 279 F C 2.244 178.037 175.800 -0.011 0.000 1.113 279 F CA 2.306 60.313 58.000 0.013 0.000 1.214 279 F CB -0.483 38.525 39.000 0.014 0.000 0.978 279 F HN 0.238 nan 8.300 nan 0.000 0.474 280 D N 0.095 120.512 120.400 0.028 0.000 2.104 280 D HA -0.171 4.469 4.640 0.000 0.000 0.194 280 D C 1.082 177.234 176.300 -0.246 0.000 0.994 280 D CA 1.019 54.962 54.000 -0.095 0.000 0.830 280 D CB -0.300 40.513 40.800 0.022 0.000 0.959 280 D HN 0.460 nan 8.370 nan 0.000 0.452 285 H N 1.472 120.517 119.070 -0.042 0.000 2.551 285 H HA 0.409 4.965 4.556 0.000 0.000 0.271 285 H C 0.612 175.940 175.328 -0.000 0.000 0.984 285 H CA -0.197 55.842 56.048 -0.015 0.000 1.164 285 H CB 0.313 30.072 29.762 -0.006 0.000 1.437 285 H HN 0.064 nan 8.280 nan 0.000 0.550 286 R N 0.113 120.654 120.500 0.068 0.000 3.651 286 R HA -0.164 4.176 4.340 0.000 0.000 0.292 286 R C -0.957 175.408 176.300 0.108 0.000 1.161 286 R CA -0.005 56.130 56.100 0.058 0.000 0.787 286 R CB -1.754 28.581 30.300 0.060 0.000 1.249 286 R HN 0.147 nan 8.270 nan 0.000 0.476 287 L N 1.400 122.687 121.223 0.107 0.000 2.278 287 L HA 0.113 4.453 4.340 0.000 0.000 0.287 287 L C 1.365 178.296 176.870 0.103 0.000 1.072 287 L CA 0.316 55.244 54.840 0.147 0.000 0.819 287 L CB 1.233 43.369 42.059 0.127 0.000 1.176 287 L HN 0.054 nan 8.230 nan 0.000 0.435 288 Q N 4.744 124.650 119.800 0.177 0.000 2.269 288 Q HA 0.151 4.491 4.340 0.000 0.000 0.201 288 Q C -0.246 175.714 176.000 -0.066 0.000 0.946 288 Q CA 0.616 56.492 55.803 0.122 0.000 0.877 288 Q CB 0.167 29.128 28.738 0.372 0.000 0.963 288 Q HN 0.648 nan 8.270 nan 0.000 0.472 289 L N -3.697 117.343 121.223 -0.306 0.000 2.540 289 L HA 0.880 5.220 4.340 0.000 0.000 0.256 289 L C -1.958 174.710 176.870 -0.337 0.000 1.001 289 L CA -1.195 53.426 54.840 -0.366 0.000 0.843 289 L CB 1.813 43.570 42.059 -0.503 0.000 1.436 289 L HN -0.167 nan 8.230 nan 0.000 0.410 290 A N 1.749 124.451 122.820 -0.196 0.000 2.549 290 A HA 0.799 5.119 4.320 0.000 0.000 0.297 290 A C -1.649 175.884 177.584 -0.084 0.000 1.061 290 A CA -0.565 51.404 52.037 -0.115 0.000 0.690 290 A CB 1.315 20.288 19.000 -0.045 0.000 1.287 290 A HN 0.749 nan 8.150 nan 0.000 0.402 291 L N 1.257 122.446 121.223 -0.055 0.000 2.380 291 L HA 0.384 4.724 4.340 0.000 0.000 0.273 291 L C 0.085 176.944 176.870 -0.018 0.000 1.138 291 L CA 0.143 54.964 54.840 -0.032 0.000 0.832 291 L CB 1.235 43.283 42.059 -0.017 0.000 1.124 291 L HN 0.438 nan 8.230 nan 0.000 0.454 292 V N 4.839 124.745 119.914 -0.013 0.000 2.407 292 V HA 0.468 4.588 4.120 0.000 0.000 0.278 292 V C 0.061 176.154 176.094 -0.001 0.000 1.037 292 V CA -0.639 61.657 62.300 -0.006 0.000 0.900 292 V CB 1.616 33.435 31.823 -0.006 0.000 0.983 292 V HN 0.451 nan 8.190 nan 0.000 0.459 293 V N 4.529 124.442 119.914 -0.001 0.000 2.680 293 V HA 0.478 4.598 4.120 0.000 0.000 0.309 293 V C -0.259 175.832 176.094 -0.005 0.000 1.052 293 V CA -0.692 61.610 62.300 0.003 0.000 0.908 293 V CB 2.212 34.036 31.823 0.002 0.000 1.001 293 V HN 1.072 nan 8.190 nan 0.000 0.431 294 D N 2.560 122.962 120.400 0.003 0.000 2.539 294 D HA 0.149 4.789 4.640 0.000 0.000 0.276 294 D C 0.872 177.113 176.300 -0.099 0.000 1.206 294 D CA -0.471 53.513 54.000 -0.026 0.000 1.081 294 D CB 0.467 41.285 40.800 0.030 0.000 1.142 294 D HN 0.595 nan 8.370 nan 0.000 0.595 295 E N -0.887 119.155 120.200 -0.263 0.000 2.494 295 E HA -0.114 4.236 4.350 0.000 0.000 0.193 295 E C 0.093 176.388 176.600 -0.508 0.000 1.074 295 E CA 0.306 56.472 56.400 -0.389 0.000 0.867 295 E CB -0.446 28.977 29.700 -0.462 0.000 0.924 295 E HN 0.553 nan 8.360 nan 0.000 0.502 296 Y N -0.023 120.277 120.300 -0.000 0.000 2.531 296 Y HA 0.387 4.937 4.550 0.000 0.000 0.249 296 Y C 1.659 177.559 175.900 -0.001 0.000 1.168 296 Y CA -0.080 58.019 58.100 -0.001 0.000 1.226 296 Y CB 1.005 39.464 38.460 -0.001 0.000 1.177 296 Y HN 0.197 nan 8.280 nan 0.000 0.527 297 G N 0.288 109.134 108.800 0.076 0.000 2.162 297 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 297 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 297 G C 0.211 175.147 174.900 0.061 0.000 0.976 297 G CA 0.435 45.567 45.100 0.053 0.000 0.655 297 G HN 0.271 nan 8.290 nan 0.000 0.533 298 T N 1.077 115.686 114.554 0.091 0.000 2.832 298 T HA 0.447 4.797 4.350 0.000 0.000 0.296 298 T C 0.758 175.484 174.700 0.044 0.000 0.968 298 T CA -0.236 61.906 62.100 0.070 0.000 1.107 298 T CB 2.158 71.079 68.868 0.088 0.000 0.916 298 T HN 0.417 nan 8.240 nan 0.000 0.517 299 V N 5.657 125.587 119.914 0.027 0.000 2.421 299 V HA 0.019 4.139 4.120 0.000 0.000 0.271 299 V C 0.998 177.101 176.094 0.015 0.000 1.031 299 V CA -0.110 62.199 62.300 0.016 0.000 1.032 299 V CB 0.321 32.148 31.823 0.008 0.000 1.009 299 V HN 0.721 nan 8.190 nan 0.000 0.477 300 L N 4.543 125.774 121.223 0.014 0.000 2.341 300 L HA 0.417 4.757 4.340 0.000 0.000 0.214 300 L C 1.227 178.100 176.870 0.005 0.000 1.115 300 L CA 1.636 56.483 54.840 0.013 0.000 0.820 300 L CB -0.977 41.090 42.059 0.014 0.000 0.944 300 L HN 0.957 nan 8.230 nan 0.000 0.452 301 G N -1.085 107.715 108.800 -0.000 0.000 2.332 301 G HA2 0.328 4.288 3.960 0.000 0.000 0.265 301 G HA3 0.328 4.288 3.960 0.000 0.000 0.265 301 G C -2.010 172.883 174.900 -0.012 0.000 1.329 301 G CA -0.322 44.775 45.100 -0.004 0.000 0.949 301 G HN 0.130 nan 8.290 nan 0.000 0.476 302 L N -1.360 119.854 121.223 -0.015 0.000 2.371 302 L HA 0.987 5.327 4.340 0.000 0.000 0.262 302 L C 0.081 176.937 176.870 -0.023 0.000 1.006 302 L CA -1.366 53.456 54.840 -0.030 0.000 0.818 302 L CB 1.655 43.687 42.059 -0.047 0.000 1.354 302 L HN 1.613 nan 8.230 nan 0.000 0.415 303 V N -1.741 118.153 119.914 -0.033 0.000 3.001 303 V HA 0.994 5.114 4.120 0.000 0.000 0.314 303 V C -0.030 176.048 176.094 -0.026 0.000 1.099 303 V CA 0.178 62.469 62.300 -0.014 0.000 0.989 303 V CB 1.484 33.309 31.823 0.003 0.000 1.040 303 V HN 1.227 nan 8.190 nan 0.000 0.434 304 T N 0.201 114.761 114.554 0.009 0.000 2.924 304 T HA 0.557 4.907 4.350 0.000 0.000 0.291 304 T C 0.597 175.338 174.700 0.068 0.000 1.045 304 T CA -0.205 61.902 62.100 0.012 0.000 1.015 304 T CB 1.803 70.687 68.868 0.027 0.000 1.103 304 T HN 0.951 nan 8.240 nan 0.000 0.496 305 L N 1.422 122.688 121.223 0.070 0.000 2.046 305 L HA 0.008 4.348 4.340 0.000 0.000 0.208 305 L C 2.615 179.616 176.870 0.219 0.000 1.077 305 L CA 2.390 57.307 54.840 0.130 0.000 0.747 305 L CB -1.057 41.043 42.059 0.069 0.000 0.896 305 L HN 0.961 nan 8.230 nan 0.000 0.432 306 E N -1.699 118.589 120.200 0.145 0.000 2.153 306 E HA -0.235 4.115 4.350 0.000 0.000 0.194 306 E C 1.457 178.177 176.600 0.201 0.000 0.988 306 E CA 1.341 57.830 56.400 0.149 0.000 0.811 306 E CB -0.549 29.181 29.700 0.051 0.000 0.746 306 E HN 0.487 nan 8.360 nan 0.000 0.466 307 D N 1.382 121.874 120.400 0.153 0.000 2.097 307 D HA -0.131 4.509 4.640 0.000 0.000 0.195 307 D C 2.123 178.533 176.300 0.184 0.000 0.989 307 D CA 1.007 55.091 54.000 0.140 0.000 0.827 307 D CB -0.102 40.751 40.800 0.088 0.000 0.966 307 D HN 0.243 nan 8.370 nan 0.000 0.456 308 I N 0.630 121.325 120.570 0.208 0.000 2.127 308 I HA -0.244 3.926 4.170 0.000 0.000 0.241 308 I C 2.429 178.680 176.117 0.225 0.000 1.075 308 I CA 0.848 62.289 61.300 0.236 0.000 1.334 308 I CB -1.340 36.848 38.000 0.312 0.000 1.040 308 I HN -0.036 nan 8.210 nan 0.000 0.405 309 F N 2.105 122.150 119.950 0.158 0.000 2.063 309 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 309 F C 2.623 178.414 175.800 -0.015 0.000 1.109 309 F CA 2.086 60.107 58.000 0.035 0.000 1.212 309 F CB -0.193 38.894 39.000 0.145 0.000 0.973 309 F HN 0.133 nan 8.300 nan 0.000 0.480 310 E N -1.405 119.010 120.200 0.357 0.000 2.118 310 E HA -0.313 4.037 4.350 0.000 0.000 0.195 310 E C 1.981 178.638 176.600 0.096 0.000 0.992 310 E CA 1.514 58.055 56.400 0.234 0.000 0.804 310 E CB -0.380 29.442 29.700 0.204 0.000 0.741 310 E HN 0.588 nan 8.360 nan 0.000 0.458 311 H N 0.267 119.339 119.070 0.004 0.000 2.333 311 H HA -0.067 4.489 4.556 0.000 0.000 0.302 311 H C 1.862 177.126 175.328 -0.106 0.000 1.075 311 H CA 1.050 57.078 56.048 -0.035 0.000 1.348 311 H CB -0.034 29.720 29.762 -0.013 0.000 1.393 311 H HN 0.004 nan 8.280 nan 0.000 0.509 312 L N 0.014 121.081 121.223 -0.259 0.000 1.989 312 L HA -0.143 4.197 4.340 0.000 0.000 0.211 312 L C 2.700 179.323 176.870 -0.412 0.000 1.071 312 L CA 1.196 55.800 54.840 -0.395 0.000 0.749 312 L CB -1.254 40.515 42.059 -0.483 0.000 0.890 312 L HN 0.247 nan 8.230 nan 0.000 0.431 313 V N -0.035 119.609 119.914 -0.450 0.000 2.568 313 V HA -0.212 3.908 4.120 0.000 0.000 0.253 313 V C 2.012 177.971 176.094 -0.225 0.000 1.072 313 V CA 1.673 63.748 62.300 -0.374 0.000 1.084 313 V CB -0.858 30.733 31.823 -0.387 0.000 0.676 313 V HN 0.591 nan 8.190 nan 0.000 0.469 314 G N -0.474 108.198 108.800 -0.213 0.000 3.279 314 G HA2 0.147 4.107 3.960 0.000 0.000 0.230 314 G HA3 0.147 4.107 3.960 0.000 0.000 0.230 314 G C 0.299 175.080 174.900 -0.197 0.000 1.230 314 G CA -0.095 44.908 45.100 -0.162 0.000 0.891 314 G HN 0.562 nan 8.290 nan 0.000 0.518 315 E N 0.000 120.067 120.200 -0.221 0.000 2.725 315 E HA 0.000 4.350 4.350 0.000 0.000 0.291 315 E CA 0.000 56.284 56.400 -0.194 0.000 0.976 315 E CB 0.000 29.552 29.700 -0.246 0.000 0.812 315 E HN 0.000 nan 8.360 nan 0.000 0.440