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 1caw_1_B DATA FIRST_RESID 241 DATA SEQUENCE TLSSQDKPFN LRSRDPIYSN NYGKLYEITP EKNSQLRDLD ILLNCLQMNE DATA SEQUENCE GALFVPHYNS RATVILVANE GRAEVELVGL EQQQQQGLES MQLRRYAATL DATA SEQUENCE SEGDIIVIPS SFPVALKAAS DLNMVGIGVN AENNERNFLA GHKENVIRQI DATA SEQUENCE PRQVSDLTFP GSGEEVEELL ENQKESYFVD GQPR 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 241 T HA 0.000 nan 4.350 nan 0.000 0.228 241 T C 0.000 174.704 174.700 0.006 0.000 1.109 241 T CA 0.000 62.107 62.100 0.012 0.000 1.349 241 T CB 0.000 68.873 68.868 0.009 0.000 0.612 242 L N 0.077 121.300 121.223 -0.001 0.000 7.357 242 L HA -0.276 4.063 4.340 -0.002 0.000 0.053 242 L C 1.303 178.163 176.870 -0.017 0.000 1.534 242 L CA 1.669 56.504 54.840 -0.009 0.000 1.544 242 L CB -1.225 40.828 42.059 -0.011 0.000 2.835 242 L HN 0.531 nan 8.230 nan 0.000 1.139 243 S N -2.906 112.777 115.700 -0.030 0.000 2.917 243 S HA 0.081 4.550 4.470 -0.002 0.000 0.269 243 S C 0.239 174.796 174.600 -0.072 0.000 1.072 243 S CA 0.348 58.522 58.200 -0.043 0.000 0.967 243 S CB 0.488 63.667 63.200 -0.034 0.000 0.906 243 S HN 0.795 nan 8.310 nan 0.000 0.463 244 S N 4.175 119.834 115.700 -0.068 0.000 3.605 244 S HA 0.009 4.478 4.470 -0.002 0.000 0.200 244 S C 0.138 174.646 174.600 -0.154 0.000 0.975 244 S CA -0.128 58.018 58.200 -0.090 0.000 1.214 244 S CB -0.839 62.323 63.200 -0.063 0.000 1.557 244 S HN 0.351 nan 8.310 nan 0.000 0.516 245 Q N 2.031 121.697 119.800 -0.223 0.000 2.239 245 Q HA 0.153 4.492 4.340 -0.002 0.000 0.286 245 Q C 0.354 176.059 176.000 -0.492 0.000 1.102 245 Q CA 0.856 56.387 55.803 -0.452 0.000 0.936 245 Q CB 0.214 28.657 28.738 -0.491 0.000 1.127 245 Q HN 0.962 nan 8.270 nan 0.000 0.380 246 D N 1.253 121.305 120.400 -0.580 0.000 1.916 246 D HA -0.091 4.547 4.640 -0.002 0.000 0.036 246 D C -1.172 175.140 176.300 0.020 0.000 1.445 246 D CA -0.349 53.478 54.000 -0.288 0.000 0.696 246 D CB -0.230 40.489 40.800 -0.136 0.000 3.187 246 D HN 0.329 nan 8.370 nan 0.000 0.192 247 K N 2.595 123.021 120.400 0.043 0.000 2.321 247 K HA 0.167 4.486 4.320 -0.002 0.000 0.266 247 K C -1.928 174.789 176.600 0.195 0.000 1.215 247 K CA 0.344 56.693 56.287 0.103 0.000 1.225 247 K CB -0.615 31.913 32.500 0.047 0.000 0.827 247 K HN 0.298 nan 8.250 nan 0.000 0.478 248 P HA -0.270 nan 4.420 nan 0.000 0.015 248 P C 0.180 177.592 177.300 0.186 0.000 0.605 248 P CA 0.801 64.003 63.100 0.170 0.000 1.034 248 P CB -1.106 30.637 31.700 0.071 0.000 1.907 249 F N -1.099 118.852 119.950 0.003 0.000 2.497 249 F HA -0.237 4.289 4.527 -0.001 0.000 0.313 249 F C 1.226 177.028 175.800 0.004 0.000 1.438 249 F CA 0.896 58.898 58.000 0.003 0.000 1.277 249 F CB -1.676 37.326 39.000 0.003 0.000 0.857 249 F HN 0.137 nan 8.300 nan 0.000 0.631 250 N N -1.976 116.665 118.700 -0.098 0.000 3.204 250 N HA 0.683 5.422 4.740 -0.002 0.000 0.285 250 N C -2.117 173.280 175.510 -0.189 0.000 1.536 250 N CA -0.514 52.477 53.050 -0.098 0.000 0.832 250 N CB 2.170 40.671 38.487 0.023 0.000 1.645 250 N HN 0.649 nan 8.380 nan 0.000 0.586 251 L N -1.889 119.277 121.223 -0.094 0.000 2.549 251 L HA 0.719 5.058 4.340 -0.002 0.000 0.259 251 L C -1.074 175.777 176.870 -0.031 0.000 0.934 251 L CA -0.570 54.222 54.840 -0.079 0.000 0.865 251 L CB 2.000 44.005 42.059 -0.090 0.000 1.352 251 L HN 0.536 nan 8.230 nan 0.000 0.410 252 R N 0.657 121.151 120.500 -0.011 0.000 2.831 252 R HA 0.741 5.079 4.340 -0.002 0.000 0.266 252 R C -0.987 175.340 176.300 0.044 0.000 1.051 252 R CA -0.865 55.240 56.100 0.008 0.000 0.943 252 R CB 2.436 32.740 30.300 0.007 0.000 1.228 252 R HN 0.774 nan 8.270 nan 0.000 0.467 253 S N 1.253 116.992 115.700 0.066 0.000 2.409 253 S HA 0.203 4.672 4.470 -0.002 0.000 0.308 253 S C 0.844 175.654 174.600 0.350 0.000 1.080 253 S CA -0.372 57.960 58.200 0.221 0.000 1.081 253 S CB 0.503 63.806 63.200 0.171 0.000 1.009 253 S HN 0.398 nan 8.310 nan 0.000 0.502 254 R N 2.461 123.117 120.500 0.260 0.000 2.055 254 R HA 0.072 4.411 4.340 -0.002 0.000 0.228 254 R C -0.378 176.008 176.300 0.142 0.000 1.143 254 R CA 1.215 57.422 56.100 0.177 0.000 0.945 254 R CB -0.128 30.207 30.300 0.058 0.000 0.841 254 R HN 0.549 nan 8.270 nan 0.000 0.429 255 D N -0.862 119.426 120.400 -0.187 0.000 2.756 255 D HA 0.300 4.938 4.640 -0.002 0.000 0.226 255 D C -2.659 173.014 176.300 -1.044 0.000 1.186 255 D CA -1.494 52.135 54.000 -0.619 0.000 0.845 255 D CB 2.371 42.993 40.800 -0.296 0.000 1.610 255 D HN -0.134 nan 8.370 nan 0.000 0.465 256 P HA 0.136 nan 4.420 nan 0.000 0.269 256 P C 0.803 177.829 177.300 -0.457 0.000 1.215 256 P CA -0.156 62.517 63.100 -0.711 0.000 0.780 256 P CB 0.623 32.133 31.700 -0.316 0.000 0.898 257 I N -1.407 118.897 120.570 -0.444 0.000 2.500 257 I HA -0.008 4.161 4.170 -0.002 0.000 0.252 257 I C 0.061 175.541 176.117 -1.061 0.000 1.142 257 I CA 1.196 62.012 61.300 -0.808 0.000 1.451 257 I CB -0.532 36.822 38.000 -1.077 0.000 1.093 257 I HN 0.118 nan 8.210 nan 0.000 0.430 258 Y N 1.531 121.769 120.300 -0.103 0.000 2.354 258 Y HA 0.545 5.093 4.550 -0.003 0.000 0.330 258 Y C -0.539 175.451 175.900 0.150 0.000 1.011 258 Y CA -1.419 56.611 58.100 -0.116 0.000 1.099 258 Y CB 1.868 40.050 38.460 -0.464 0.000 1.179 258 Y HN -0.070 nan 8.280 nan 0.000 0.442 259 S N 3.540 119.418 115.700 0.296 0.000 2.647 259 S HA 0.558 5.027 4.470 -0.002 0.000 0.300 259 S C -1.082 173.712 174.600 0.322 0.000 1.129 259 S CA -0.923 57.444 58.200 0.280 0.000 1.029 259 S CB 1.729 65.006 63.200 0.128 0.000 1.007 259 S HN 0.674 nan 8.310 nan 0.000 0.484 260 N N 1.337 120.262 118.700 0.375 0.000 2.357 260 N HA 0.239 4.978 4.740 -0.002 0.000 0.284 260 N C 0.418 176.094 175.510 0.277 0.000 1.236 260 N CA -0.587 52.696 53.050 0.388 0.000 0.774 260 N CB 1.821 40.654 38.487 0.576 0.000 1.534 260 N HN 0.843 nan 8.380 nan 0.000 0.478 261 N N 0.442 119.259 118.700 0.195 0.000 2.513 261 N HA -0.181 4.558 4.740 -0.002 0.000 0.187 261 N C 0.227 175.650 175.510 -0.145 0.000 1.056 261 N CA 1.260 54.273 53.050 -0.062 0.000 0.907 261 N CB -0.042 38.306 38.487 -0.231 0.000 0.954 261 N HN 0.466 nan 8.380 nan 0.000 0.445 262 Y N 0.518 120.813 120.300 -0.008 0.000 2.389 262 Y HA 0.422 4.971 4.550 -0.002 0.000 0.292 262 Y C 1.705 177.423 175.900 -0.303 0.000 1.117 262 Y CA 0.218 58.271 58.100 -0.078 0.000 1.195 262 Y CB -0.112 38.355 38.460 0.012 0.000 1.076 262 Y HN 0.180 nan 8.280 nan 0.000 0.548 263 G N -0.877 107.732 108.800 -0.320 0.000 2.554 263 G HA2 0.615 4.574 3.960 -0.002 0.000 0.306 263 G HA3 0.615 4.574 3.960 -0.002 0.000 0.306 263 G C -1.631 172.895 174.900 -0.624 0.000 1.320 263 G CA -1.045 43.488 45.100 -0.944 0.000 0.800 263 G HN -0.107 nan 8.290 nan 0.000 0.481 264 K N -1.241 118.843 120.400 -0.528 0.000 2.536 264 K HA 0.717 5.035 4.320 -0.002 0.000 0.269 264 K C -1.948 174.827 176.600 0.292 0.000 0.965 264 K CA -0.717 55.642 56.287 0.121 0.000 0.860 264 K CB 2.972 35.580 32.500 0.180 0.000 1.423 264 K HN 0.392 nan 8.250 nan 0.000 0.438 265 L N 2.346 123.822 121.223 0.422 0.000 2.596 265 L HA 0.396 4.734 4.340 -0.002 0.000 0.265 265 L C -1.798 175.239 176.870 0.278 0.000 0.962 265 L CA -0.463 54.623 54.840 0.411 0.000 0.891 265 L CB 0.872 43.242 42.059 0.517 0.000 1.248 265 L HN 0.502 nan 8.230 nan 0.000 0.410 266 Y N 2.760 123.103 120.300 0.073 0.000 2.299 266 Y HA 0.574 5.122 4.550 -0.003 0.000 0.326 266 Y C 0.289 176.201 175.900 0.019 0.000 1.164 266 Y CA -0.503 57.610 58.100 0.021 0.000 1.234 266 Y CB 1.329 39.796 38.460 0.013 0.000 1.219 266 Y HN 0.538 nan 8.280 nan 0.000 0.497 267 E N 3.462 123.717 120.200 0.091 0.000 2.334 267 E HA 0.415 4.764 4.350 -0.002 0.000 0.280 267 E C -2.020 174.590 176.600 0.016 0.000 0.899 267 E CA -0.432 55.998 56.400 0.051 0.000 0.813 267 E CB 0.759 30.469 29.700 0.017 0.000 1.318 267 E HN 0.640 nan 8.360 nan 0.000 0.399 268 I N 3.769 124.356 120.570 0.028 0.000 2.331 268 I HA 0.279 4.448 4.170 -0.002 0.000 0.292 268 I C 0.538 176.656 176.117 0.001 0.000 0.998 268 I CA -0.484 60.821 61.300 0.007 0.000 1.267 268 I CB 1.655 39.659 38.000 0.006 0.000 1.386 268 I HN 0.532 nan 8.210 nan 0.000 0.476 269 T N 2.791 117.339 114.554 -0.010 0.000 2.929 269 T HA 0.449 4.798 4.350 -0.002 0.000 0.284 269 T C -2.151 172.542 174.700 -0.013 0.000 1.014 269 T CA -2.180 59.914 62.100 -0.010 0.000 1.051 269 T CB 1.876 70.735 68.868 -0.014 0.000 1.028 269 T HN 0.289 nan 8.240 nan 0.000 0.485 270 P HA 0.171 nan 4.420 nan 0.000 0.242 270 P C 0.630 177.922 177.300 -0.013 0.000 1.197 270 P CA 0.396 63.489 63.100 -0.013 0.000 0.765 270 P CB 0.121 31.815 31.700 -0.009 0.000 0.936 271 E N -0.684 119.508 120.200 -0.013 0.000 2.340 271 E HA 0.003 4.351 4.350 -0.002 0.000 0.194 271 E C 1.772 178.362 176.600 -0.017 0.000 0.996 271 E CA 0.726 57.118 56.400 -0.013 0.000 0.869 271 E CB 0.144 29.837 29.700 -0.012 0.000 0.835 271 E HN 0.065 nan 8.360 nan 0.000 0.493 272 K N -0.265 120.123 120.400 -0.021 0.000 2.225 272 K HA 0.128 4.446 4.320 -0.002 0.000 0.204 272 K C 0.482 177.064 176.600 -0.030 0.000 1.047 272 K CA 0.047 56.319 56.287 -0.025 0.000 0.970 272 K CB 0.388 32.871 32.500 -0.027 0.000 0.939 272 K HN -0.103 nan 8.250 nan 0.000 0.472 273 N N 0.200 118.880 118.700 -0.033 0.000 2.499 273 N HA 0.041 4.780 4.740 -0.002 0.000 0.281 273 N C 0.085 175.568 175.510 -0.045 0.000 1.098 273 N CA 0.120 53.142 53.050 -0.046 0.000 0.979 273 N CB 1.609 40.066 38.487 -0.051 0.000 1.121 273 N HN 0.030 nan 8.380 nan 0.000 0.466 274 S N 2.508 118.173 115.700 -0.059 0.000 2.453 274 S HA -0.097 4.371 4.470 -0.002 0.000 0.231 274 S C 1.498 176.073 174.600 -0.042 0.000 1.005 274 S CA 0.791 58.963 58.200 -0.046 0.000 0.949 274 S CB 0.103 63.279 63.200 -0.040 0.000 0.774 274 S HN 0.632 nan 8.310 nan 0.000 0.510 275 Q N 0.810 120.577 119.800 -0.054 0.000 1.984 275 Q HA 0.028 4.367 4.340 -0.002 0.000 0.196 275 Q C 1.880 177.864 176.000 -0.027 0.000 0.975 275 Q CA 0.711 56.489 55.803 -0.041 0.000 0.827 275 Q CB -0.594 28.114 28.738 -0.050 0.000 0.894 275 Q HN 0.299 nan 8.270 nan 0.000 0.438 276 L N 1.671 122.877 121.223 -0.028 0.000 1.987 276 L HA -0.322 4.016 4.340 -0.002 0.000 0.230 276 L C 2.403 179.264 176.870 -0.014 0.000 1.089 276 L CA 2.269 57.097 54.840 -0.019 0.000 0.802 276 L CB -1.409 40.639 42.059 -0.018 0.000 0.905 276 L HN 0.307 nan 8.230 nan 0.000 0.441 277 R N -0.068 120.423 120.500 -0.014 0.000 2.279 277 R HA -0.289 4.050 4.340 -0.002 0.000 0.264 277 R C 1.507 177.803 176.300 -0.007 0.000 1.138 277 R CA 1.997 58.091 56.100 -0.009 0.000 0.981 277 R CB -1.588 28.706 30.300 -0.009 0.000 0.909 277 R HN 0.598 nan 8.270 nan 0.000 0.462 278 D N 0.859 121.254 120.400 -0.008 0.000 2.350 278 D HA -0.076 4.562 4.640 -0.002 0.000 0.216 278 D C 1.833 178.130 176.300 -0.005 0.000 0.968 278 D CA 1.040 55.037 54.000 -0.006 0.000 0.894 278 D CB 0.019 40.816 40.800 -0.005 0.000 0.909 278 D HN 0.447 nan 8.370 nan 0.000 0.520 279 L N -0.497 120.722 121.223 -0.006 0.000 2.537 279 L HA 0.148 4.486 4.340 -0.002 0.000 0.224 279 L C 0.380 177.247 176.870 -0.005 0.000 1.065 279 L CA -0.052 54.785 54.840 -0.005 0.000 0.860 279 L CB 0.086 42.141 42.059 -0.006 0.000 1.086 279 L HN -0.190 nan 8.230 nan 0.000 0.482 280 D N 0.792 121.189 120.400 -0.005 0.000 2.914 280 D HA -0.143 4.496 4.640 -0.002 0.000 0.226 280 D C -0.666 175.633 176.300 -0.002 0.000 1.112 280 D CA 0.406 54.404 54.000 -0.003 0.000 0.778 280 D CB -0.809 39.989 40.800 -0.003 0.000 1.095 280 D HN 0.071 nan 8.370 nan 0.000 0.436 281 I N 1.087 121.656 120.570 -0.003 0.000 2.404 281 I HA 0.391 4.560 4.170 -0.002 0.000 0.293 281 I C -0.227 175.891 176.117 0.002 0.000 0.992 281 I CA -0.934 60.366 61.300 -0.000 0.000 1.149 281 I CB 1.578 39.578 38.000 -0.001 0.000 1.315 281 I HN 0.043 nan 8.210 nan 0.000 0.446 282 L N 7.306 128.534 121.223 0.007 0.000 2.282 282 L HA 0.471 4.810 4.340 -0.002 0.000 0.288 282 L C -0.860 176.022 176.870 0.020 0.000 1.033 282 L CA -0.407 54.441 54.840 0.012 0.000 0.807 282 L CB 0.853 42.922 42.059 0.017 0.000 1.209 282 L HN 0.277 nan 8.230 nan 0.000 0.423 283 L N 4.850 126.086 121.223 0.021 0.000 2.357 283 L HA 0.501 4.840 4.340 -0.002 0.000 0.273 283 L C -0.203 176.699 176.870 0.054 0.000 1.080 283 L CA -0.288 54.571 54.840 0.031 0.000 0.803 283 L CB 1.355 43.428 42.059 0.023 0.000 1.174 283 L HN 0.906 nan 8.230 nan 0.000 0.443 284 N N 1.525 120.266 118.700 0.068 0.000 2.555 284 N HA 0.371 5.110 4.740 -0.002 0.000 0.265 284 N C -1.267 174.306 175.510 0.105 0.000 1.135 284 N CA -0.704 52.408 53.050 0.103 0.000 0.925 284 N CB 1.498 40.056 38.487 0.118 0.000 1.662 284 N HN 0.634 nan 8.380 nan 0.000 0.489 285 C N 2.446 121.830 119.300 0.140 0.000 3.171 285 C HA 0.908 5.366 4.460 -0.002 0.000 0.308 285 C C -1.737 173.358 174.990 0.174 0.000 1.334 285 C CA -0.430 58.651 59.018 0.107 0.000 1.473 285 C CB 1.076 28.823 27.740 0.012 0.000 1.866 285 C HN 0.945 nan 8.230 nan 0.000 0.465 286 L N 2.340 123.636 121.223 0.122 0.000 2.491 286 L HA 0.667 5.006 4.340 -0.002 0.000 0.254 286 L C -1.829 175.063 176.870 0.037 0.000 1.048 286 L CA -0.207 54.724 54.840 0.152 0.000 0.855 286 L CB 1.909 44.079 42.059 0.186 0.000 1.466 286 L HN 0.938 nan 8.230 nan 0.000 0.409 287 Q N 3.217 122.995 119.800 -0.037 0.000 2.337 287 Q HA 0.491 4.829 4.340 -0.002 0.000 0.260 287 Q C -1.141 174.694 176.000 -0.276 0.000 0.982 287 Q CA -0.273 55.459 55.803 -0.118 0.000 0.734 287 Q CB 2.314 31.013 28.738 -0.065 0.000 1.272 287 Q HN 0.657 nan 8.270 nan 0.000 0.461 288 M N 2.817 122.285 119.600 -0.220 0.000 2.208 288 M HA 0.251 4.729 4.480 -0.002 0.000 0.352 288 M C -0.593 175.617 176.300 -0.149 0.000 1.137 288 M CA -0.567 54.575 55.300 -0.262 0.000 1.091 288 M CB 0.652 33.118 32.600 -0.224 0.000 1.309 288 M HN 0.505 nan 8.290 nan 0.000 0.408 289 N N 2.881 121.489 118.700 -0.153 0.000 1.990 289 N HA -0.143 4.596 4.740 -0.002 0.000 0.291 289 N C -0.059 175.422 175.510 -0.049 0.000 1.249 289 N CA 0.798 53.795 53.050 -0.090 0.000 0.808 289 N CB 0.512 38.947 38.487 -0.086 0.000 1.040 289 N HN 0.590 nan 8.380 nan 0.000 0.484 290 E N 0.725 120.904 120.200 -0.035 0.000 3.460 290 E HA 0.168 4.517 4.350 -0.002 0.000 0.298 290 E C 0.941 177.541 176.600 0.001 0.000 1.314 290 E CA 0.165 56.556 56.400 -0.015 0.000 1.393 290 E CB -0.562 29.129 29.700 -0.014 0.000 1.127 290 E HN 0.689 nan 8.360 nan 0.000 0.461 291 G N -0.317 108.493 108.800 0.017 0.000 4.378 291 G HA2 0.156 4.114 3.960 -0.002 0.000 0.191 291 G HA3 0.156 4.114 3.960 -0.002 0.000 0.191 291 G C 0.393 175.349 174.900 0.093 0.000 0.748 291 G CA -0.137 44.994 45.100 0.051 0.000 0.826 291 G HN 0.581 nan 8.290 nan 0.000 0.464 292 A N 0.477 123.348 122.820 0.084 0.000 2.366 292 A HA 0.725 5.044 4.320 -0.002 0.000 0.250 292 A C -0.002 177.646 177.584 0.107 0.000 1.099 292 A CA 0.462 52.568 52.037 0.115 0.000 0.794 292 A CB 0.388 19.424 19.000 0.059 0.000 1.056 292 A HN 1.401 nan 8.150 nan 0.000 0.499 293 L N -0.419 120.886 121.223 0.136 0.000 2.436 293 L HA 0.685 5.023 4.340 -0.002 0.000 0.268 293 L C -1.615 175.418 176.870 0.272 0.000 0.974 293 L CA -0.755 54.189 54.840 0.174 0.000 0.826 293 L CB 1.484 43.625 42.059 0.136 0.000 1.291 293 L HN 0.559 nan 8.230 nan 0.000 0.406 294 F N 4.400 124.489 119.950 0.232 0.000 2.438 294 F HA 0.260 4.786 4.527 -0.002 0.000 0.360 294 F C 0.453 176.346 175.800 0.154 0.000 1.118 294 F CA -0.158 57.951 58.000 0.182 0.000 1.164 294 F CB 1.359 40.466 39.000 0.179 0.000 1.131 294 F HN 0.303 nan 8.300 nan 0.000 0.527 295 V N 9.446 129.635 119.914 0.459 0.000 2.493 295 V HA 0.058 4.176 4.120 -0.002 0.000 0.292 295 V C -1.736 174.551 176.094 0.321 0.000 1.016 295 V CA -1.330 61.111 62.300 0.234 0.000 1.097 295 V CB 0.067 31.893 31.823 0.005 0.000 0.947 295 V HN 0.560 nan 8.190 nan 0.000 0.479 296 P HA -0.131 nan 4.420 nan 0.000 0.255 296 P C -0.607 176.829 177.300 0.228 0.000 1.104 296 P CA 1.207 64.430 63.100 0.206 0.000 0.764 296 P CB -0.221 31.555 31.700 0.127 0.000 0.682 297 H N 1.825 120.894 119.070 -0.002 0.000 2.950 297 H HA 0.563 5.117 4.556 -0.003 0.000 0.307 297 H C -1.472 173.788 175.328 -0.114 0.000 1.403 297 H CA -0.877 55.068 56.048 -0.172 0.000 1.145 297 H CB 0.909 30.479 29.762 -0.321 0.000 1.844 297 H HN 0.400 nan 8.280 nan 0.000 0.515 298 Y N -0.385 119.841 120.300 -0.124 0.000 2.571 298 Y HA 0.485 5.033 4.550 -0.003 0.000 0.341 298 Y C -1.522 174.336 175.900 -0.070 0.000 1.076 298 Y CA -1.259 56.774 58.100 -0.111 0.000 1.029 298 Y CB 1.150 39.575 38.460 -0.059 0.000 1.308 298 Y HN 0.633 nan 8.280 nan 0.000 0.461 299 N N 1.530 120.348 118.700 0.196 0.000 2.419 299 N HA 0.165 4.904 4.740 -0.002 0.000 0.277 299 N C 0.269 175.915 175.510 0.226 0.000 1.006 299 N CA 0.094 53.218 53.050 0.123 0.000 0.923 299 N CB 2.044 40.569 38.487 0.063 0.000 1.140 299 N HN 0.894 nan 8.380 nan 0.000 0.488 300 S N 2.143 117.958 115.700 0.191 0.000 2.423 300 S HA -0.121 4.347 4.470 -0.002 0.000 0.231 300 S C 1.267 175.916 174.600 0.083 0.000 1.014 300 S CA 0.556 58.852 58.200 0.160 0.000 0.965 300 S CB -0.023 63.260 63.200 0.137 0.000 0.785 300 S HN 0.748 nan 8.310 nan 0.000 0.495 301 R N 0.090 120.629 120.500 0.065 0.000 2.551 301 R HA 0.518 4.856 4.340 -0.002 0.000 0.316 301 R C 0.098 176.416 176.300 0.031 0.000 0.934 301 R CA 0.287 56.411 56.100 0.040 0.000 1.117 301 R CB 0.219 30.535 30.300 0.028 0.000 1.626 301 R HN 0.294 nan 8.270 nan 0.000 0.513 302 A N 1.739 124.580 122.820 0.035 0.000 2.290 302 A HA 0.563 4.881 4.320 -0.002 0.000 0.310 302 A C -0.487 177.104 177.584 0.013 0.000 1.202 302 A CA -0.241 51.809 52.037 0.021 0.000 0.837 302 A CB 1.048 20.061 19.000 0.022 0.000 1.139 302 A HN 0.129 nan 8.150 nan 0.000 0.509 303 T N 2.721 117.268 114.554 -0.012 0.000 2.753 303 T HA 0.416 4.764 4.350 -0.002 0.000 0.297 303 T C -0.146 174.538 174.700 -0.027 0.000 0.981 303 T CA -0.135 61.939 62.100 -0.044 0.000 0.956 303 T CB 0.597 69.421 68.868 -0.072 0.000 0.936 303 T HN 0.387 nan 8.240 nan 0.000 0.463 304 V N 5.558 125.461 119.914 -0.017 0.000 2.539 304 V HA 0.470 4.588 4.120 -0.002 0.000 0.292 304 V C 0.218 176.310 176.094 -0.003 0.000 1.045 304 V CA -0.802 61.502 62.300 0.006 0.000 0.945 304 V CB 1.274 33.122 31.823 0.041 0.000 0.993 304 V HN 0.740 nan 8.190 nan 0.000 0.464 305 I N 5.320 125.894 120.570 0.007 0.000 2.437 305 I HA 0.477 4.645 4.170 -0.002 0.000 0.298 305 I C -0.960 175.174 176.117 0.029 0.000 0.984 305 I CA -0.732 60.571 61.300 0.005 0.000 1.214 305 I CB 1.590 39.589 38.000 -0.002 0.000 1.365 305 I HN 0.263 nan 8.210 nan 0.000 0.469 306 L N 6.662 127.905 121.223 0.032 0.000 2.555 306 L HA 0.431 4.769 4.340 -0.002 0.000 0.264 306 L C -0.739 176.157 176.870 0.043 0.000 0.972 306 L CA -0.365 54.507 54.840 0.053 0.000 0.876 306 L CB 1.694 43.799 42.059 0.077 0.000 1.216 306 L HN 0.343 nan 8.230 nan 0.000 0.415 307 V N 3.710 123.647 119.914 0.039 0.000 2.532 307 V HA 0.829 4.948 4.120 -0.002 0.000 0.295 307 V C 0.247 176.364 176.094 0.038 0.000 1.041 307 V CA -0.449 61.870 62.300 0.031 0.000 0.926 307 V CB 1.936 33.771 31.823 0.020 0.000 0.992 307 V HN 0.868 nan 8.190 nan 0.000 0.457 308 A N 4.405 127.247 122.820 0.035 0.000 2.279 308 A HA 0.375 4.694 4.320 -0.002 0.000 0.306 308 A C 0.737 178.335 177.584 0.024 0.000 1.300 308 A CA -0.280 51.779 52.037 0.036 0.000 0.925 308 A CB -0.005 19.018 19.000 0.039 0.000 1.152 308 A HN 0.913 nan 8.150 nan 0.000 0.544 309 N N 1.820 120.532 118.700 0.020 0.000 2.368 309 N HA -0.046 4.692 4.740 -0.002 0.000 0.176 309 N C 0.073 175.586 175.510 0.005 0.000 1.021 309 N CA 1.060 54.116 53.050 0.010 0.000 0.888 309 N CB 0.322 38.811 38.487 0.004 0.000 0.995 309 N HN 0.686 nan 8.380 nan 0.000 0.437 310 E N -0.299 119.904 120.200 0.005 0.000 2.316 310 E HA 0.466 4.815 4.350 -0.002 0.000 0.254 310 E C -0.489 176.113 176.600 0.004 0.000 0.902 310 E CA -0.163 56.237 56.400 -0.000 0.000 0.801 310 E CB 0.794 30.488 29.700 -0.010 0.000 1.270 310 E HN 0.401 nan 8.360 nan 0.000 0.414 311 G N 3.836 112.640 108.800 0.006 0.000 2.395 311 G HA2 -0.117 3.842 3.960 -0.002 0.000 0.201 311 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.201 311 G C -0.943 173.967 174.900 0.017 0.000 1.206 311 G CA -0.354 44.752 45.100 0.010 0.000 1.210 311 G HN 0.543 nan 8.290 nan 0.000 0.557 312 R N -0.321 120.193 120.500 0.023 0.000 2.523 312 R HA 0.674 5.012 4.340 -0.002 0.000 0.278 312 R C -0.899 175.425 176.300 0.040 0.000 1.150 312 R CA 0.382 56.499 56.100 0.029 0.000 0.987 312 R CB 1.229 31.544 30.300 0.026 0.000 1.232 312 R HN 1.938 nan 8.270 nan 0.000 0.424 313 A N 3.845 126.695 122.820 0.050 0.000 2.356 313 A HA 0.471 4.790 4.320 -0.002 0.000 0.310 313 A C -1.019 176.608 177.584 0.072 0.000 1.075 313 A CA -0.882 51.194 52.037 0.065 0.000 0.746 313 A CB 1.203 20.250 19.000 0.080 0.000 1.221 313 A HN 0.803 nan 8.150 nan 0.000 0.443 314 E N 1.557 121.803 120.200 0.078 0.000 2.223 314 E HA 0.416 4.765 4.350 -0.002 0.000 0.282 314 E C -0.923 175.738 176.600 0.102 0.000 1.046 314 E CA -0.534 55.915 56.400 0.081 0.000 0.857 314 E CB 1.481 31.225 29.700 0.074 0.000 1.055 314 E HN 0.222 nan 8.360 nan 0.000 0.409 315 V N 3.496 123.470 119.914 0.100 0.000 2.370 315 V HA 0.175 4.294 4.120 -0.002 0.000 0.283 315 V C -0.025 176.140 176.094 0.118 0.000 1.023 315 V CA -0.516 61.854 62.300 0.117 0.000 0.857 315 V CB 1.402 33.290 31.823 0.108 0.000 0.985 315 V HN 0.698 nan 8.190 nan 0.000 0.443 316 E N 3.600 123.875 120.200 0.125 0.000 2.183 316 E HA 0.726 5.074 4.350 -0.002 0.000 0.271 316 E C -1.594 175.081 176.600 0.124 0.000 0.919 316 E CA -0.721 55.748 56.400 0.115 0.000 0.781 316 E CB 2.205 31.963 29.700 0.095 0.000 1.140 316 E HN 0.489 nan 8.360 nan 0.000 0.402 317 L N 3.594 124.904 121.223 0.145 0.000 2.565 317 L HA 0.396 4.734 4.340 -0.002 0.000 0.261 317 L C -1.880 175.117 176.870 0.212 0.000 0.932 317 L CA -0.584 54.371 54.840 0.192 0.000 0.878 317 L CB 1.877 44.085 42.059 0.249 0.000 1.333 317 L HN 0.318 nan 8.230 nan 0.000 0.409 318 V N 2.676 122.700 119.914 0.184 0.000 2.881 318 V HA 1.066 5.185 4.120 -0.002 0.000 0.316 318 V C 0.324 176.518 176.094 0.167 0.000 1.070 318 V CA -0.017 62.353 62.300 0.117 0.000 0.976 318 V CB 1.592 33.430 31.823 0.025 0.000 1.038 318 V HN 1.056 nan 8.190 nan 0.000 0.446 319 G N 1.880 110.725 108.800 0.076 0.000 2.596 319 G HA2 0.569 4.527 3.960 -0.002 0.000 0.296 319 G HA3 0.569 4.527 3.960 -0.002 0.000 0.296 319 G C -2.044 172.833 174.900 -0.038 0.000 1.513 319 G CA -0.790 44.266 45.100 -0.073 0.000 0.851 319 G HN 0.712 nan 8.290 nan 0.000 0.548 320 L N -0.310 120.811 121.223 -0.170 0.000 2.322 320 L HA 0.865 5.204 4.340 -0.002 0.000 0.281 320 L C 0.196 177.046 176.870 -0.033 0.000 1.014 320 L CA -1.051 53.741 54.840 -0.079 0.000 0.815 320 L CB 1.598 43.587 42.059 -0.117 0.000 1.247 320 L HN 0.808 nan 8.230 nan 0.000 0.421 321 E N 1.770 122.011 120.200 0.070 0.000 4.126 321 E HA 0.248 4.596 4.350 -0.002 0.000 0.198 321 E C -0.696 175.968 176.600 0.107 0.000 1.093 321 E CA -0.524 55.958 56.400 0.137 0.000 1.471 321 E CB 0.541 30.435 29.700 0.323 0.000 1.190 321 E HN 0.636 nan 8.360 nan 0.000 0.407 322 Q N 1.648 121.483 119.800 0.059 0.000 3.428 322 Q HA 0.044 4.382 4.340 -0.002 0.000 0.186 322 Q C -1.566 174.448 176.000 0.024 0.000 0.793 322 Q CA 0.050 55.880 55.803 0.044 0.000 0.903 322 Q CB 1.263 30.028 28.738 0.045 0.000 1.510 322 Q HN 0.382 nan 8.270 nan 0.000 0.471 323 Q N 2.612 122.422 119.800 0.017 0.000 2.509 323 Q HA 0.197 4.535 4.340 -0.002 0.000 0.230 323 Q C -0.481 175.523 176.000 0.007 0.000 1.089 323 Q CA 0.079 55.886 55.803 0.007 0.000 0.901 323 Q CB 0.748 29.486 28.738 -0.000 0.000 1.208 323 Q HN 0.429 nan 8.270 nan 0.000 0.529 324 Q N 1.708 121.512 119.800 0.007 0.000 1.986 324 Q HA 0.176 4.514 4.340 -0.002 0.000 0.225 324 Q C -1.307 174.696 176.000 0.004 0.000 0.836 324 Q CA 0.026 55.832 55.803 0.005 0.000 1.008 324 Q CB 0.909 29.651 28.738 0.008 0.000 1.253 324 Q HN 0.512 nan 8.270 nan 0.000 0.415 325 Q N -0.029 119.772 119.800 0.003 0.000 2.301 325 Q HA 0.493 4.831 4.340 -0.002 0.000 0.267 325 Q C -0.689 175.309 176.000 -0.002 0.000 1.035 325 Q CA -0.440 55.364 55.803 0.001 0.000 0.856 325 Q CB 1.462 30.201 28.738 0.001 0.000 1.337 325 Q HN -0.101 nan 8.270 nan 0.000 0.450 326 Q N 0.215 120.013 119.800 -0.003 0.000 2.923 326 Q HA 0.613 4.952 4.340 -0.002 0.000 0.363 326 Q C -0.412 175.583 176.000 -0.007 0.000 1.159 326 Q CA 0.099 55.899 55.803 -0.005 0.000 1.073 326 Q CB 0.630 29.366 28.738 -0.004 0.000 1.364 326 Q HN 0.832 nan 8.270 nan 0.000 0.466 327 G N -0.965 107.829 108.800 -0.009 0.000 2.332 327 G HA2 0.076 4.035 3.960 -0.002 0.000 0.265 327 G HA3 0.076 4.035 3.960 -0.002 0.000 0.265 327 G C -0.919 173.972 174.900 -0.014 0.000 1.329 327 G CA -0.223 44.870 45.100 -0.011 0.000 0.949 327 G HN 0.212 nan 8.290 nan 0.000 0.476 328 L N -2.624 118.589 121.223 -0.016 0.000 2.586 328 L HA 0.559 4.898 4.340 -0.002 0.000 0.204 328 L C 2.100 178.958 176.870 -0.018 0.000 1.053 328 L CA 1.296 56.124 54.840 -0.020 0.000 0.856 328 L CB -1.474 40.568 42.059 -0.027 0.000 1.192 328 L HN 0.464 nan 8.230 nan 0.000 0.484 329 E N 1.862 122.052 120.200 -0.018 0.000 2.200 329 E HA -0.273 4.075 4.350 -0.002 0.000 0.211 329 E C 2.020 178.612 176.600 -0.012 0.000 1.048 329 E CA 2.042 58.433 56.400 -0.016 0.000 0.851 329 E CB -0.554 29.138 29.700 -0.013 0.000 0.747 329 E HN 0.699 nan 8.360 nan 0.000 0.462 330 S N 0.902 116.596 115.700 -0.010 0.000 2.398 330 S HA -0.152 4.317 4.470 -0.002 0.000 0.220 330 S C 1.388 175.986 174.600 -0.003 0.000 1.038 330 S CA 0.884 59.081 58.200 -0.005 0.000 1.080 330 S CB -0.187 63.011 63.200 -0.003 0.000 1.039 330 S HN 0.186 nan 8.310 nan 0.000 0.419 331 M N 1.908 121.506 119.600 -0.004 0.000 2.243 331 M HA 0.262 4.741 4.480 -0.002 0.000 0.341 331 M C 0.110 176.406 176.300 -0.007 0.000 1.130 331 M CA 0.468 55.769 55.300 0.001 0.000 1.162 331 M CB 0.562 33.165 32.600 0.005 0.000 1.497 331 M HN 0.301 nan 8.290 nan 0.000 0.456 332 Q N 1.915 121.714 119.800 -0.001 0.000 2.416 332 Q HA 0.495 4.833 4.340 -0.002 0.000 0.279 332 Q C -0.992 174.997 176.000 -0.019 0.000 1.101 332 Q CA -0.756 55.040 55.803 -0.012 0.000 0.830 332 Q CB 2.110 30.840 28.738 -0.014 0.000 1.402 332 Q HN 0.784 nan 8.270 nan 0.000 0.445 333 L N 0.452 121.652 121.223 -0.038 0.000 2.358 333 L HA 0.565 4.904 4.340 -0.002 0.000 0.274 333 L C -0.166 176.655 176.870 -0.082 0.000 1.136 333 L CA -0.523 54.284 54.840 -0.055 0.000 0.970 333 L CB 0.374 42.396 42.059 -0.063 0.000 1.314 333 L HN 0.336 nan 8.230 nan 0.000 0.427 334 R N 3.149 123.585 120.500 -0.108 0.000 2.536 334 R HA 0.485 4.823 4.340 -0.002 0.000 0.279 334 R C -0.605 175.448 176.300 -0.412 0.000 1.001 334 R CA -0.663 55.286 56.100 -0.251 0.000 1.027 334 R CB 1.049 31.180 30.300 -0.281 0.000 1.096 334 R HN 0.728 nan 8.270 nan 0.000 0.502 335 R N 3.642 123.855 120.500 -0.478 0.000 2.255 335 R HA 0.188 4.526 4.340 -0.002 0.000 0.326 335 R C -1.280 174.650 176.300 -0.618 0.000 0.986 335 R CA -0.479 55.388 56.100 -0.388 0.000 0.847 335 R CB 0.623 30.812 30.300 -0.185 0.000 1.111 335 R HN 0.633 nan 8.270 nan 0.000 0.452 336 Y N 2.395 122.727 120.300 0.053 0.000 2.535 336 Y HA 0.324 4.873 4.550 -0.001 0.000 0.349 336 Y C 0.500 176.428 175.900 0.046 0.000 0.992 336 Y CA -0.468 57.663 58.100 0.051 0.000 1.248 336 Y CB 1.435 39.930 38.460 0.057 0.000 1.124 336 Y HN 0.558 nan 8.280 nan 0.000 0.520 337 A N 3.218 126.116 122.820 0.131 0.000 2.260 337 A HA 0.876 5.194 4.320 -0.002 0.000 0.312 337 A C -0.307 177.341 177.584 0.107 0.000 1.321 337 A CA -0.070 52.023 52.037 0.094 0.000 0.928 337 A CB -0.071 18.958 19.000 0.048 0.000 1.158 337 A HN 0.817 nan 8.150 nan 0.000 0.542 338 A N 2.341 125.221 122.820 0.100 0.000 2.582 338 A HA 0.715 5.034 4.320 -0.002 0.000 0.297 338 A C -0.481 177.149 177.584 0.076 0.000 1.059 338 A CA -0.412 51.676 52.037 0.085 0.000 0.705 338 A CB 0.857 19.912 19.000 0.091 0.000 1.279 338 A HN 0.756 nan 8.150 nan 0.000 0.404 339 T N 2.650 117.242 114.554 0.063 0.000 2.829 339 T HA 0.643 4.992 4.350 -0.002 0.000 0.280 339 T C 0.357 175.087 174.700 0.050 0.000 0.999 339 T CA -0.264 61.871 62.100 0.058 0.000 0.983 339 T CB 0.882 69.780 68.868 0.051 0.000 0.968 339 T HN 0.526 nan 8.240 nan 0.000 0.446 340 L N 1.254 122.506 121.223 0.049 0.000 2.884 340 L HA 0.799 5.138 4.340 -0.002 0.000 0.199 340 L C 0.558 177.448 176.870 0.034 0.000 1.828 340 L CA -0.787 54.078 54.840 0.041 0.000 2.124 340 L CB 0.291 42.376 42.059 0.043 0.000 2.736 340 L HN 0.689 nan 8.230 nan 0.000 0.592 341 S N -2.362 113.356 115.700 0.030 0.000 2.979 341 S HA 0.053 4.522 4.470 -0.002 0.000 0.302 341 S C -0.851 173.761 174.600 0.020 0.000 1.250 341 S CA -0.772 57.442 58.200 0.023 0.000 1.148 341 S CB 0.774 63.986 63.200 0.020 0.000 1.409 341 S HN 0.495 nan 8.310 nan 0.000 0.517 342 E N 0.803 121.012 120.200 0.015 0.000 2.392 342 E HA 0.469 4.818 4.350 -0.002 0.000 0.307 342 E C 0.510 177.116 176.600 0.011 0.000 1.505 342 E CA 0.165 56.572 56.400 0.012 0.000 1.716 342 E CB -0.834 28.871 29.700 0.008 0.000 1.450 342 E HN 0.882 nan 8.360 nan 0.000 0.484 343 G N 1.778 110.585 108.800 0.013 0.000 4.362 343 G HA2 -0.101 3.857 3.960 -0.002 0.000 0.220 343 G HA3 -0.101 3.857 3.960 -0.002 0.000 0.220 343 G C -0.511 174.396 174.900 0.012 0.000 0.795 343 G CA -0.646 44.460 45.100 0.010 0.000 0.920 343 G HN 0.306 nan 8.290 nan 0.000 0.715 344 D N 0.765 121.174 120.400 0.016 0.000 2.256 344 D HA 0.537 5.176 4.640 -0.002 0.000 0.250 344 D C -0.314 175.997 176.300 0.019 0.000 1.093 344 D CA 0.194 54.205 54.000 0.018 0.000 0.882 344 D CB 2.465 43.279 40.800 0.023 0.000 1.185 344 D HN 0.122 nan 8.370 nan 0.000 0.437 345 I N 2.097 122.675 120.570 0.012 0.000 2.493 345 I HA 0.427 4.596 4.170 -0.002 0.000 0.298 345 I C -0.519 175.601 176.117 0.005 0.000 0.998 345 I CA -0.639 60.667 61.300 0.009 0.000 1.137 345 I CB 1.921 39.921 38.000 -0.000 0.000 1.310 345 I HN 0.222 nan 8.210 nan 0.000 0.445 346 I N 7.052 127.626 120.570 0.008 0.000 2.548 346 I HA 0.404 4.572 4.170 -0.002 0.000 0.287 346 I C -1.251 174.856 176.117 -0.016 0.000 1.103 346 I CA -0.662 60.637 61.300 -0.002 0.000 1.049 346 I CB 1.475 39.488 38.000 0.021 0.000 1.232 346 I HN 0.223 nan 8.210 nan 0.000 0.429 347 V N 6.753 126.635 119.914 -0.054 0.000 2.407 347 V HA 0.499 4.617 4.120 -0.002 0.000 0.278 347 V C 0.050 176.073 176.094 -0.119 0.000 1.037 347 V CA -0.445 61.807 62.300 -0.080 0.000 0.900 347 V CB 1.151 32.914 31.823 -0.100 0.000 0.983 347 V HN 0.500 nan 8.190 nan 0.000 0.459 348 I N 6.776 127.287 120.570 -0.099 0.000 2.371 348 I HA 0.381 4.549 4.170 -0.002 0.000 0.282 348 I C -2.338 173.677 176.117 -0.170 0.000 1.031 348 I CA -1.982 59.251 61.300 -0.111 0.000 1.180 348 I CB 2.116 40.105 38.000 -0.020 0.000 1.336 348 I HN 0.429 nan 8.210 nan 0.000 0.467 349 P HA 0.108 nan 4.420 nan 0.000 0.272 349 P C 0.731 177.984 177.300 -0.078 0.000 1.223 349 P CA -0.094 62.728 63.100 -0.465 0.000 0.784 349 P CB 0.671 31.709 31.700 -1.104 0.000 0.923 350 S N 0.112 115.821 115.700 0.016 0.000 2.476 350 S HA -0.174 4.295 4.470 -0.002 0.000 0.260 350 S C 1.119 175.836 174.600 0.195 0.000 1.009 350 S CA 1.790 60.056 58.200 0.110 0.000 0.980 350 S CB -0.607 62.637 63.200 0.074 0.000 0.751 350 S HN 0.553 nan 8.310 nan 0.000 0.511 351 S N -0.909 115.015 115.700 0.374 0.000 2.927 351 S HA 0.348 4.816 4.470 -0.002 0.000 0.246 351 S C -0.512 174.125 174.600 0.060 0.000 0.907 351 S CA -0.575 57.693 58.200 0.113 0.000 1.326 351 S CB 0.173 63.305 63.200 -0.113 0.000 1.216 351 S HN 0.280 nan 8.310 nan 0.000 0.652 352 F N 3.161 123.093 119.950 -0.030 0.000 2.429 352 F HA 0.468 4.994 4.527 -0.003 0.000 0.348 352 F C -2.434 173.372 175.800 0.011 0.000 1.109 352 F CA -2.102 55.889 58.000 -0.015 0.000 1.232 352 F CB 0.164 39.160 39.000 -0.007 0.000 1.157 352 F HN -0.044 nan 8.300 nan 0.000 0.564 353 P HA 0.475 nan 4.420 nan 0.000 0.300 353 P C -1.114 176.191 177.300 0.008 0.000 1.326 353 P CA -0.341 62.792 63.100 0.055 0.000 0.844 353 P CB 2.038 33.787 31.700 0.082 0.000 0.992 354 V N 1.783 121.608 119.914 -0.148 0.000 3.258 354 V HA 0.931 5.050 4.120 -0.002 0.000 0.299 354 V C -1.982 174.080 176.094 -0.053 0.000 1.376 354 V CA -0.908 61.341 62.300 -0.085 0.000 1.063 354 V CB 1.975 33.739 31.823 -0.097 0.000 1.103 354 V HN 0.698 nan 8.190 nan 0.000 0.451 355 A N 3.059 125.968 122.820 0.148 0.000 2.612 355 A HA 0.885 5.204 4.320 -0.002 0.000 0.293 355 A C -2.003 175.746 177.584 0.276 0.000 1.075 355 A CA -0.224 52.001 52.037 0.314 0.000 0.680 355 A CB 1.742 20.916 19.000 0.289 0.000 1.279 355 A HN 1.872 nan 8.150 nan 0.000 0.411 356 L N 0.854 122.279 121.223 0.337 0.000 2.408 356 L HA 0.749 5.087 4.340 -0.002 0.000 0.268 356 L C -0.494 176.512 176.870 0.226 0.000 0.986 356 L CA -0.533 54.462 54.840 0.258 0.000 0.820 356 L CB 1.814 44.046 42.059 0.289 0.000 1.303 356 L HN 0.901 nan 8.230 nan 0.000 0.411 357 K N 3.714 124.208 120.400 0.156 0.000 2.185 357 K HA 0.833 5.152 4.320 -0.002 0.000 0.240 357 K C -1.073 175.583 176.600 0.095 0.000 0.983 357 K CA -0.581 55.780 56.287 0.122 0.000 0.873 357 K CB 1.928 34.487 32.500 0.098 0.000 1.118 357 K HN 0.692 nan 8.250 nan 0.000 0.441 358 A N 1.253 124.115 122.820 0.071 0.000 2.290 358 A HA 0.615 4.933 4.320 -0.002 0.000 0.310 358 A C -0.300 177.308 177.584 0.039 0.000 1.202 358 A CA -0.400 51.664 52.037 0.045 0.000 0.837 358 A CB 0.899 19.910 19.000 0.017 0.000 1.139 358 A HN 0.738 nan 8.150 nan 0.000 0.509 359 A N 2.112 124.952 122.820 0.034 0.000 2.812 359 A HA 0.682 5.001 4.320 -0.002 0.000 0.294 359 A C 0.072 177.667 177.584 0.019 0.000 1.014 359 A CA 0.137 52.191 52.037 0.029 0.000 1.024 359 A CB -0.289 18.731 19.000 0.034 0.000 1.162 359 A HN 1.355 nan 8.150 nan 0.000 0.511 360 S N -0.889 114.818 115.700 0.011 0.000 2.754 360 S HA -0.000 4.469 4.470 -0.002 0.000 0.277 360 S C -1.662 172.933 174.600 -0.008 0.000 0.859 360 S CA -1.025 57.176 58.200 0.002 0.000 1.014 360 S CB -0.022 63.180 63.200 0.004 0.000 1.276 360 S HN 0.397 nan 8.310 nan 0.000 0.466 361 D N 2.067 122.457 120.400 -0.017 0.000 2.429 361 D HA 0.306 4.945 4.640 -0.002 0.000 0.253 361 D C -0.116 176.168 176.300 -0.027 0.000 1.294 361 D CA 0.206 54.188 54.000 -0.031 0.000 1.063 361 D CB -0.172 40.607 40.800 -0.035 0.000 1.096 361 D HN 0.411 nan 8.370 nan 0.000 0.516 362 L N 2.555 123.764 121.223 -0.023 0.000 2.265 362 L HA 0.381 4.720 4.340 -0.002 0.000 0.288 362 L C -0.374 176.486 176.870 -0.016 0.000 1.058 362 L CA -0.642 54.192 54.840 -0.010 0.000 0.809 362 L CB 0.752 42.817 42.059 0.009 0.000 1.179 362 L HN 0.046 nan 8.230 nan 0.000 0.429 363 N N 6.083 124.777 118.700 -0.010 0.000 2.426 363 N HA 0.419 5.157 4.740 -0.002 0.000 0.275 363 N C -1.286 174.233 175.510 0.015 0.000 1.019 363 N CA -0.269 52.775 53.050 -0.010 0.000 0.941 363 N CB 1.164 39.636 38.487 -0.025 0.000 1.123 363 N HN 0.720 nan 8.380 nan 0.000 0.486 364 M N 2.917 122.537 119.600 0.034 0.000 2.311 364 M HA 0.356 4.834 4.480 -0.002 0.000 0.325 364 M C -0.943 175.395 176.300 0.063 0.000 1.061 364 M CA -1.053 54.284 55.300 0.062 0.000 0.957 364 M CB 1.927 34.590 32.600 0.105 0.000 1.646 364 M HN 0.151 nan 8.290 nan 0.000 0.434 365 V N 1.451 121.397 119.914 0.054 0.000 2.513 365 V HA 0.937 5.055 4.120 -0.002 0.000 0.299 365 V C 0.220 176.350 176.094 0.060 0.000 1.035 365 V CA -0.704 61.626 62.300 0.049 0.000 0.889 365 V CB 1.483 33.323 31.823 0.028 0.000 0.988 365 V HN 1.013 nan 8.190 nan 0.000 0.440 366 G N 3.548 112.387 108.800 0.066 0.000 2.740 366 G HA2 0.696 4.655 3.960 -0.002 0.000 0.296 366 G HA3 0.696 4.655 3.960 -0.002 0.000 0.296 366 G C -1.539 173.392 174.900 0.051 0.000 1.439 366 G CA -0.553 44.586 45.100 0.065 0.000 1.066 366 G HN 0.523 nan 8.290 nan 0.000 0.527 367 I N 1.825 122.417 120.570 0.035 0.000 2.321 367 I HA 0.476 4.644 4.170 -0.002 0.000 0.291 367 I C 0.946 177.076 176.117 0.021 0.000 0.998 367 I CA -0.574 60.740 61.300 0.024 0.000 1.227 367 I CB 1.900 39.908 38.000 0.014 0.000 1.368 367 I HN 0.491 nan 8.210 nan 0.000 0.466 368 G N 6.070 114.884 108.800 0.022 0.000 2.339 368 G HA2 0.545 4.504 3.960 -0.002 0.000 0.287 368 G HA3 0.545 4.504 3.960 -0.002 0.000 0.287 368 G C -0.126 174.779 174.900 0.008 0.000 1.163 368 G CA -0.362 44.748 45.100 0.018 0.000 0.872 368 G HN 0.429 nan 8.290 nan 0.000 0.464 369 V N 2.243 122.158 119.914 0.002 0.000 3.134 369 V HA 0.384 4.503 4.120 -0.002 0.000 0.313 369 V C 1.071 177.164 176.094 -0.002 0.000 1.069 369 V CA -1.089 61.208 62.300 -0.004 0.000 1.048 369 V CB 1.107 32.922 31.823 -0.012 0.000 1.119 369 V HN 0.929 nan 8.190 nan 0.000 0.461 370 N N 0.482 119.181 118.700 -0.003 0.000 2.696 370 N HA -0.191 4.548 4.740 -0.002 0.000 0.271 370 N C -0.066 175.447 175.510 0.004 0.000 0.997 370 N CA 0.754 53.803 53.050 -0.000 0.000 0.801 370 N CB -0.705 37.782 38.487 -0.000 0.000 0.913 370 N HN 1.206 nan 8.380 nan 0.000 0.557 371 A N 1.778 124.600 122.820 0.003 0.000 3.204 371 A HA 0.232 4.550 4.320 -0.002 0.000 0.327 371 A C -0.027 177.559 177.584 0.003 0.000 0.998 371 A CA -0.558 51.482 52.037 0.005 0.000 0.891 371 A CB 0.318 19.322 19.000 0.007 0.000 1.061 371 A HN 0.488 nan 8.150 nan 0.000 0.478 372 E N 3.212 123.414 120.200 0.003 0.000 2.035 372 E HA 0.147 4.495 4.350 -0.002 0.000 0.271 372 E C -0.344 176.258 176.600 0.004 0.000 0.953 372 E CA -0.288 56.113 56.400 0.002 0.000 0.777 372 E CB 0.049 29.750 29.700 0.002 0.000 1.104 372 E HN 0.715 nan 8.360 nan 0.000 0.408 373 N N 3.339 122.041 118.700 0.003 0.000 2.726 373 N HA -0.255 4.484 4.740 -0.002 0.000 0.253 373 N C -1.522 173.992 175.510 0.008 0.000 1.059 373 N CA 0.748 53.801 53.050 0.004 0.000 0.701 373 N CB -2.183 36.307 38.487 0.005 0.000 0.899 373 N HN 0.658 nan 8.380 nan 0.000 0.548 374 N N 1.054 119.758 118.700 0.007 0.000 2.455 374 N HA 0.148 4.886 4.740 -0.002 0.000 0.280 374 N C -0.397 175.113 175.510 -0.000 0.000 1.055 374 N CA -0.553 52.503 53.050 0.010 0.000 0.961 374 N CB 0.824 39.317 38.487 0.011 0.000 1.121 374 N HN 0.288 nan 8.380 nan 0.000 0.476 375 E N 3.010 123.210 120.200 0.001 0.000 2.197 375 E HA 0.223 4.572 4.350 -0.002 0.000 0.281 375 E C -0.661 175.875 176.600 -0.106 0.000 0.995 375 E CA -0.728 55.653 56.400 -0.032 0.000 0.808 375 E CB 1.360 31.052 29.700 -0.013 0.000 1.093 375 E HN 0.605 nan 8.360 nan 0.000 0.394 376 R N 3.197 123.587 120.500 -0.183 0.000 3.235 376 R HA 0.222 4.560 4.340 -0.002 0.000 0.232 376 R C -0.161 175.748 176.300 -0.651 0.000 1.475 376 R CA -0.220 55.632 56.100 -0.413 0.000 1.405 376 R CB -0.454 29.591 30.300 -0.425 0.000 1.266 376 R HN 0.442 nan 8.270 nan 0.000 0.650 377 N N 1.986 120.331 118.700 -0.591 0.000 2.497 377 N HA 0.090 4.828 4.740 -0.002 0.000 0.268 377 N C -1.013 174.026 175.510 -0.785 0.000 1.171 377 N CA 0.171 52.870 53.050 -0.584 0.000 0.948 377 N CB 0.526 38.712 38.487 -0.501 0.000 1.069 377 N HN 0.133 nan 8.380 nan 0.000 0.460 378 F N 2.964 122.753 119.950 -0.269 0.000 2.436 378 F HA 0.214 4.742 4.527 0.000 0.000 0.340 378 F C 1.060 176.780 175.800 -0.134 0.000 1.113 378 F CA -0.892 56.987 58.000 -0.202 0.000 1.022 378 F CB 1.321 40.236 39.000 -0.141 0.000 1.128 378 F HN 0.315 nan 8.300 nan 0.000 0.466 379 L N 0.712 122.006 121.223 0.119 0.000 2.529 379 L HA 0.484 4.822 4.340 -0.002 0.000 0.223 379 L C 0.620 177.524 176.870 0.056 0.000 1.113 379 L CA 0.182 55.079 54.840 0.095 0.000 0.861 379 L CB -2.182 39.950 42.059 0.122 0.000 1.012 379 L HN 0.484 nan 8.230 nan 0.000 0.461 380 A N -0.730 122.114 122.820 0.040 0.000 2.437 380 A HA 0.847 5.165 4.320 -0.002 0.000 0.288 380 A C 0.469 177.959 177.584 -0.156 0.000 1.201 380 A CA -0.017 51.989 52.037 -0.052 0.000 0.795 380 A CB 0.849 19.826 19.000 -0.039 0.000 1.359 380 A HN 0.563 nan 8.150 nan 0.000 0.435 381 G N -1.071 107.605 108.800 -0.207 0.000 2.741 381 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.222 381 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.222 381 G C 0.535 175.226 174.900 -0.348 0.000 1.364 381 G CA 0.493 45.414 45.100 -0.298 0.000 0.866 381 G HN 1.172 nan 8.290 nan 0.000 0.555 382 H N 0.809 119.694 119.070 -0.308 0.000 2.284 382 H HA 0.115 4.669 4.556 -0.003 0.000 0.304 382 H C 1.716 176.910 175.328 -0.224 0.000 1.069 382 H CA 1.859 57.763 56.048 -0.240 0.000 1.327 382 H CB 0.087 29.707 29.762 -0.237 0.000 1.387 382 H HN 0.429 nan 8.280 nan 0.000 0.498 383 K N 0.336 120.614 120.400 -0.204 0.000 2.095 383 K HA 0.073 4.392 4.320 -0.002 0.000 0.252 383 K C 0.155 176.692 176.600 -0.104 0.000 0.977 383 K CA -0.122 56.084 56.287 -0.133 0.000 0.900 383 K CB 1.213 33.648 32.500 -0.108 0.000 1.060 383 K HN 0.051 nan 8.250 nan 0.000 0.449 384 E N -0.089 120.217 120.200 0.177 0.000 2.883 384 E HA -0.254 4.095 4.350 -0.002 0.000 0.271 384 E C -1.105 175.648 176.600 0.254 0.000 1.049 384 E CA 0.452 57.073 56.400 0.370 0.000 0.817 384 E CB -1.140 28.920 29.700 0.600 0.000 1.407 384 E HN 0.388 nan 8.360 nan 0.000 0.434 385 N N -0.249 118.516 118.700 0.109 0.000 2.401 385 N HA 0.126 4.864 4.740 -0.002 0.000 0.255 385 N C 0.743 176.283 175.510 0.050 0.000 1.110 385 N CA 0.084 53.166 53.050 0.053 0.000 0.949 385 N CB 1.425 39.893 38.487 -0.033 0.000 1.110 385 N HN 0.011 nan 8.380 nan 0.000 0.490 386 V N 4.854 124.804 119.914 0.059 0.000 2.302 386 V HA -0.126 3.992 4.120 -0.002 0.000 0.243 386 V C 2.060 178.191 176.094 0.062 0.000 1.036 386 V CA 0.953 63.291 62.300 0.063 0.000 1.020 386 V CB -0.297 31.572 31.823 0.077 0.000 0.657 386 V HN 0.629 nan 8.190 nan 0.000 0.453 387 I N 0.139 120.750 120.570 0.067 0.000 2.074 387 I HA -0.383 3.786 4.170 -0.002 0.000 0.238 387 I C 2.565 178.706 176.117 0.040 0.000 1.037 387 I CA 2.234 63.578 61.300 0.073 0.000 1.301 387 I CB -1.388 36.641 38.000 0.049 0.000 1.016 387 I HN 0.325 nan 8.210 nan 0.000 0.400 388 R N 0.403 120.904 120.500 0.001 0.000 2.244 388 R HA -0.205 4.133 4.340 -0.002 0.000 0.252 388 R C 1.944 178.248 176.300 0.007 0.000 1.177 388 R CA 1.072 57.160 56.100 -0.019 0.000 1.004 388 R CB -0.200 30.070 30.300 -0.051 0.000 0.873 388 R HN 0.593 nan 8.270 nan 0.000 0.469 389 Q N 0.254 120.069 119.800 0.026 0.000 2.403 389 Q HA 0.097 4.436 4.340 -0.002 0.000 0.203 389 Q C 0.353 176.375 176.000 0.038 0.000 0.932 389 Q CA 0.416 56.238 55.803 0.033 0.000 0.945 389 Q CB 0.401 29.162 28.738 0.038 0.000 1.045 389 Q HN 0.417 nan 8.270 nan 0.000 0.511 390 I N 2.508 123.107 120.570 0.047 0.000 2.312 390 I HA 0.221 4.390 4.170 -0.002 0.000 0.291 390 I C -2.104 174.040 176.117 0.045 0.000 1.031 390 I CA -2.268 59.065 61.300 0.055 0.000 1.293 390 I CB 0.355 38.406 38.000 0.086 0.000 1.403 390 I HN -0.229 nan 8.210 nan 0.000 0.484 391 P HA 0.061 nan 4.420 nan 0.000 0.267 391 P C 0.628 177.946 177.300 0.031 0.000 1.200 391 P CA -0.190 62.927 63.100 0.028 0.000 0.772 391 P CB 0.786 32.500 31.700 0.024 0.000 0.855 392 R N 1.294 121.807 120.500 0.022 0.000 2.165 392 R HA -0.248 4.090 4.340 -0.002 0.000 0.254 392 R C 2.186 178.501 176.300 0.025 0.000 1.153 392 R CA 1.907 58.018 56.100 0.019 0.000 0.971 392 R CB -0.348 29.959 30.300 0.011 0.000 0.878 392 R HN 0.547 nan 8.270 nan 0.000 0.449 393 Q N -0.370 119.444 119.800 0.023 0.000 2.245 393 Q HA -0.059 4.280 4.340 -0.002 0.000 0.201 393 Q C 1.751 177.769 176.000 0.029 0.000 0.955 393 Q CA 1.125 56.941 55.803 0.023 0.000 0.870 393 Q CB 0.483 29.231 28.738 0.016 0.000 0.945 393 Q HN 0.282 nan 8.270 nan 0.000 0.461 394 V N 0.520 120.456 119.914 0.036 0.000 2.878 394 V HA -0.144 3.975 4.120 -0.002 0.000 0.250 394 V C 2.289 178.425 176.094 0.069 0.000 1.075 394 V CA 1.269 63.593 62.300 0.040 0.000 1.096 394 V CB -0.180 31.662 31.823 0.033 0.000 0.724 394 V HN 0.326 nan 8.190 nan 0.000 0.467 395 S N 1.643 117.397 115.700 0.090 0.000 2.359 395 S HA -0.306 4.162 4.470 -0.002 0.000 0.222 395 S C 1.637 176.333 174.600 0.160 0.000 1.038 395 S CA 1.883 60.173 58.200 0.149 0.000 1.051 395 S CB -0.821 62.434 63.200 0.093 0.000 0.944 395 S HN 0.652 nan 8.310 nan 0.000 0.433 396 D N 2.421 122.875 120.400 0.090 0.000 2.127 396 D HA -0.115 4.524 4.640 -0.002 0.000 0.190 396 D C 1.929 178.276 176.300 0.078 0.000 1.000 396 D CA 0.808 54.853 54.000 0.076 0.000 0.839 396 D CB -0.850 39.976 40.800 0.043 0.000 0.955 396 D HN 0.199 nan 8.370 nan 0.000 0.446 397 L N 0.664 121.919 121.223 0.053 0.000 2.129 397 L HA -0.126 4.212 4.340 -0.002 0.000 0.212 397 L C 2.156 179.035 176.870 0.015 0.000 1.087 397 L CA 1.675 56.531 54.840 0.027 0.000 0.757 397 L CB -1.393 40.676 42.059 0.017 0.000 0.896 397 L HN 0.113 nan 8.230 nan 0.000 0.434 398 T N -1.449 113.130 114.554 0.042 0.000 3.065 398 T HA 0.115 4.464 4.350 -0.002 0.000 0.252 398 T C -0.418 174.209 174.700 -0.122 0.000 1.099 398 T CA 0.213 62.285 62.100 -0.047 0.000 1.063 398 T CB -0.027 68.845 68.868 0.006 0.000 0.948 398 T HN 0.040 nan 8.240 nan 0.000 0.506 399 F N 0.573 120.518 119.950 -0.009 0.000 2.656 399 F HA 0.302 4.828 4.527 -0.002 0.000 0.326 399 F C -2.790 173.004 175.800 -0.009 0.000 1.109 399 F CA -2.838 55.157 58.000 -0.009 0.000 1.086 399 F CB 0.429 39.424 39.000 -0.010 0.000 1.324 399 F HN -0.290 nan 8.300 nan 0.000 0.511 400 P HA 0.265 nan 4.420 nan 0.000 0.256 400 P C 0.683 178.022 177.300 0.064 0.000 1.173 400 P CA 1.218 64.373 63.100 0.092 0.000 0.768 400 P CB 0.441 32.181 31.700 0.066 0.000 0.758 401 G N 0.930 109.755 108.800 0.042 0.000 3.611 401 G HA2 -0.020 3.939 3.960 -0.002 0.000 0.217 401 G HA3 -0.020 3.939 3.960 -0.002 0.000 0.217 401 G C 0.204 175.108 174.900 0.006 0.000 1.023 401 G CA 0.481 45.587 45.100 0.010 0.000 0.887 401 G HN 0.722 nan 8.290 nan 0.000 0.420 402 S N -1.655 114.058 115.700 0.023 0.000 3.683 402 S HA -0.040 4.428 4.470 -0.002 0.000 0.636 402 S C 1.849 176.451 174.600 0.002 0.000 2.235 402 S CA 1.384 59.596 58.200 0.020 0.000 2.445 402 S CB -1.287 61.923 63.200 0.017 0.000 0.330 402 S HN 2.006 nan 8.310 nan 0.000 1.763 403 G N 0.179 108.981 108.800 0.003 0.000 2.529 403 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.219 403 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.219 403 G C 0.947 175.836 174.900 -0.019 0.000 1.177 403 G CA 2.046 47.143 45.100 -0.005 0.000 0.773 403 G HN 0.910 nan 8.290 nan 0.000 0.573 404 E N 0.316 120.506 120.200 -0.017 0.000 1.986 404 E HA -0.251 4.097 4.350 -0.002 0.000 0.229 404 E C 2.341 178.918 176.600 -0.039 0.000 0.997 404 E CA 2.032 58.418 56.400 -0.023 0.000 0.894 404 E CB -0.293 29.396 29.700 -0.017 0.000 0.813 404 E HN 0.597 nan 8.360 nan 0.000 0.549 405 E N -0.474 119.700 120.200 -0.043 0.000 2.055 405 E HA -0.287 4.062 4.350 -0.002 0.000 0.209 405 E C 2.210 178.747 176.600 -0.106 0.000 1.036 405 E CA 2.024 58.385 56.400 -0.065 0.000 0.849 405 E CB -0.334 29.332 29.700 -0.056 0.000 0.767 405 E HN 0.192 nan 8.360 nan 0.000 0.461 406 V N 1.054 120.893 119.914 -0.125 0.000 2.214 406 V HA -0.333 3.786 4.120 -0.002 0.000 0.247 406 V C 2.382 178.388 176.094 -0.146 0.000 1.051 406 V CA 2.396 64.579 62.300 -0.195 0.000 1.003 406 V CB -0.766 30.944 31.823 -0.189 0.000 0.635 406 V HN 0.309 nan 8.190 nan 0.000 0.447 407 E N 0.395 120.541 120.200 -0.090 0.000 2.113 407 E HA -0.341 4.007 4.350 -0.002 0.000 0.210 407 E C 2.155 178.709 176.600 -0.078 0.000 1.040 407 E CA 2.500 58.858 56.400 -0.069 0.000 0.847 407 E CB -0.233 29.444 29.700 -0.040 0.000 0.755 407 E HN 0.884 nan 8.360 nan 0.000 0.459 408 E N 0.104 120.261 120.200 -0.071 0.000 2.017 408 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 408 E C 2.308 178.858 176.600 -0.083 0.000 0.997 408 E CA 1.417 57.777 56.400 -0.066 0.000 0.804 408 E CB -0.656 29.016 29.700 -0.048 0.000 0.757 408 E HN 0.252 nan 8.360 nan 0.000 0.448 409 L N 0.674 121.839 121.223 -0.097 0.000 2.021 409 L HA -0.243 4.096 4.340 -0.002 0.000 0.215 409 L C 2.566 179.362 176.870 -0.123 0.000 1.074 409 L CA 1.137 55.914 54.840 -0.104 0.000 0.760 409 L CB -0.629 41.358 42.059 -0.120 0.000 0.889 409 L HN 0.261 nan 8.230 nan 0.000 0.433 410 L N -0.654 120.481 121.223 -0.147 0.000 2.129 410 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 410 L C 2.415 179.152 176.870 -0.222 0.000 1.087 410 L CA 1.592 56.326 54.840 -0.176 0.000 0.757 410 L CB -1.350 40.607 42.059 -0.170 0.000 0.896 410 L HN 0.323 nan 8.230 nan 0.000 0.434 411 E N -0.158 119.939 120.200 -0.171 0.000 2.478 411 E HA -0.076 4.273 4.350 -0.002 0.000 0.198 411 E C 1.829 178.379 176.600 -0.084 0.000 1.046 411 E CA 0.306 56.622 56.400 -0.140 0.000 0.870 411 E CB -0.127 29.533 29.700 -0.068 0.000 0.818 411 E HN 0.549 nan 8.360 nan 0.000 0.527 412 N N -0.384 118.262 118.700 -0.089 0.000 2.132 412 N HA -0.135 4.603 4.740 -0.002 0.000 0.187 412 N C 0.490 175.975 175.510 -0.043 0.000 1.038 412 N CA 0.305 53.323 53.050 -0.054 0.000 0.846 412 N CB -0.004 38.450 38.487 -0.055 0.000 1.012 412 N HN -0.028 nan 8.380 nan 0.000 0.429 413 Q N 2.542 122.296 119.800 -0.078 0.000 2.489 413 Q HA -0.023 4.315 4.340 -0.002 0.000 0.231 413 Q C 0.113 176.097 176.000 -0.026 0.000 1.273 413 Q CA 0.069 55.827 55.803 -0.075 0.000 0.898 413 Q CB 0.131 28.802 28.738 -0.113 0.000 1.545 413 Q HN 0.188 nan 8.270 nan 0.000 0.538 414 K N 1.983 122.418 120.400 0.059 0.000 2.611 414 K HA 0.004 4.322 4.320 -0.002 0.000 0.193 414 K C -0.189 176.443 176.600 0.053 0.000 1.026 414 K CA 0.239 56.630 56.287 0.173 0.000 1.063 414 K CB 0.417 32.954 32.500 0.061 0.000 0.839 414 K HN 0.403 nan 8.250 nan 0.000 0.505 415 E N 1.229 121.403 120.200 -0.043 0.000 3.788 415 E HA 0.109 4.457 4.350 -0.002 0.000 0.520 415 E C 1.135 177.579 176.600 -0.260 0.000 0.441 415 E CA 0.679 56.984 56.400 -0.158 0.000 3.107 415 E CB 0.410 29.948 29.700 -0.271 0.000 2.281 415 E HN 0.293 nan 8.360 nan 0.000 0.492 416 S N -2.114 113.304 115.700 -0.471 0.000 4.948 416 S HA 0.104 4.572 4.470 -0.002 0.000 0.154 416 S C 1.218 174.973 174.600 -1.409 0.000 1.026 416 S CA -0.146 57.491 58.200 -0.938 0.000 1.308 416 S CB -0.059 62.584 63.200 -0.928 0.000 1.915 416 S HN 0.390 nan 8.310 nan 0.000 0.680 417 Y N 0.315 120.282 120.300 -0.555 0.000 3.012 417 Y HA 0.610 5.159 4.550 -0.002 0.000 0.236 417 Y C -0.021 175.663 175.900 -0.360 0.000 1.017 417 Y CA -1.105 56.570 58.100 -0.708 0.000 1.364 417 Y CB -0.023 37.913 38.460 -0.873 0.000 1.491 417 Y HN 0.231 nan 8.280 nan 0.000 0.435 418 F N 1.303 121.228 119.950 -0.041 0.000 2.410 418 F HA 0.551 5.077 4.527 -0.003 0.000 0.348 418 F C 0.096 175.673 175.800 -0.372 0.000 1.106 418 F CA -1.269 56.623 58.000 -0.180 0.000 1.163 418 F CB 0.960 39.890 39.000 -0.116 0.000 1.129 418 F HN -0.310 nan 8.300 nan 0.000 0.516 419 V N 1.672 121.507 119.914 -0.133 0.000 3.178 419 V HA 0.159 4.278 4.120 -0.002 0.000 0.302 419 V C -1.003 175.012 176.094 -0.132 0.000 1.262 419 V CA -1.241 60.821 62.300 -0.397 0.000 1.030 419 V CB 2.421 34.074 31.823 -0.284 0.000 1.074 419 V HN 0.578 nan 8.190 nan 0.000 0.438 420 D N 1.956 122.306 120.400 -0.083 0.000 2.819 420 D HA 0.008 4.647 4.640 -0.002 0.000 0.236 420 D C 1.363 177.707 176.300 0.073 0.000 1.181 420 D CA 1.289 55.357 54.000 0.114 0.000 0.855 420 D CB 1.275 42.143 40.800 0.112 0.000 1.146 420 D HN 0.774 nan 8.370 nan 0.000 0.540 421 G N 3.378 112.234 108.800 0.093 0.000 2.470 421 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.220 421 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.220 421 G C 0.920 175.853 174.900 0.056 0.000 1.121 421 G CA 0.552 45.695 45.100 0.071 0.000 0.766 421 G HN 0.625 nan 8.290 nan 0.000 0.553 422 Q N 1.463 121.298 119.800 0.059 0.000 2.299 422 Q HA -0.130 4.209 4.340 -0.002 0.000 0.372 422 Q C -1.731 174.290 176.000 0.035 0.000 1.233 422 Q CA -0.034 55.796 55.803 0.046 0.000 1.223 422 Q CB -1.202 27.564 28.738 0.046 0.000 1.452 422 Q HN 0.333 nan 8.270 nan 0.000 0.317 423 P HA 0.007 nan 4.420 nan 0.000 0.258 423 P C -0.356 176.958 177.300 0.024 0.000 1.172 423 P CA 0.506 63.624 63.100 0.031 0.000 0.762 423 P CB 0.604 32.323 31.700 0.031 0.000 0.764 424 R N 0.000 120.513 120.500 0.021 0.000 2.786 424 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 424 R CA 0.000 56.110 56.100 0.017 0.000 0.921 424 R CB 0.000 30.308 30.300 0.014 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535