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 1cav_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 0.000 174.972 174.700 0.453 0.000 1.109 241 T CA 0.000 62.183 62.100 0.138 0.000 1.349 241 T CB 0.000 68.693 68.868 -0.292 0.000 0.612 242 L N 0.447 122.015 121.223 0.575 0.000 2.418 242 L HA 0.646 4.986 4.340 -0.000 0.000 0.265 242 L C 1.702 178.606 176.870 0.055 0.000 1.143 242 L CA -0.328 54.640 54.840 0.213 0.000 0.809 242 L CB 0.077 42.174 42.059 0.063 0.000 1.124 242 L HN 0.528 nan 8.230 nan 0.000 0.456 243 S N -1.302 114.409 115.700 0.018 0.000 2.547 243 S HA -0.095 4.375 4.470 -0.000 0.000 0.235 243 S C 1.473 176.005 174.600 -0.113 0.000 0.980 243 S CA 0.794 58.980 58.200 -0.024 0.000 0.941 243 S CB -0.382 62.823 63.200 0.008 0.000 0.763 243 S HN 0.706 nan 8.310 nan 0.000 0.532 244 S N 0.740 116.335 115.700 -0.175 0.000 2.671 244 S HA 0.153 4.622 4.470 -0.000 0.000 0.220 244 S C 1.222 175.599 174.600 -0.371 0.000 0.951 244 S CA -0.271 57.810 58.200 -0.199 0.000 0.932 244 S CB -0.619 62.496 63.200 -0.142 0.000 0.777 244 S HN 0.600 nan 8.310 nan 0.000 0.508 245 Q N 1.701 121.160 119.800 -0.569 0.000 2.754 245 Q HA -0.362 3.978 4.340 -0.000 0.000 0.478 245 Q C 0.943 176.329 176.000 -1.024 0.000 0.475 245 Q CA 2.613 57.781 55.803 -1.058 0.000 1.020 245 Q CB -0.950 27.600 28.738 -0.314 0.000 1.712 245 Q HN 0.721 nan 8.270 nan 0.000 1.132 246 D N -0.185 119.982 120.400 -0.387 0.000 3.770 246 D HA -0.264 4.375 4.640 -0.000 0.000 0.176 246 D C 0.096 176.362 176.300 -0.057 0.000 1.485 246 D CA 2.447 56.362 54.000 -0.141 0.000 0.802 246 D CB -0.179 40.580 40.800 -0.069 0.000 0.815 246 D HN 0.350 nan 8.370 nan 0.000 0.424 247 K N -0.907 119.470 120.400 -0.039 0.000 2.779 247 K HA 0.342 4.662 4.320 -0.000 0.000 0.272 247 K C -1.828 174.853 176.600 0.134 0.000 0.983 247 K CA -0.897 55.420 56.287 0.050 0.000 1.543 247 K CB -0.935 31.588 32.500 0.039 0.000 2.262 247 K HN -0.093 nan 8.250 nan 0.000 0.837 248 P HA 0.173 nan 4.420 nan 0.000 0.235 248 P C -0.782 176.619 177.300 0.168 0.000 1.725 248 P CA -0.097 63.069 63.100 0.110 0.000 0.894 248 P CB -0.606 31.133 31.700 0.064 0.000 1.704 249 F N 2.964 122.912 119.950 -0.004 0.000 2.529 249 F HA 0.041 4.568 4.527 0.000 0.000 0.365 249 F C 1.114 176.910 175.800 -0.006 0.000 1.102 249 F CA -1.260 56.737 58.000 -0.005 0.000 1.271 249 F CB 0.154 39.152 39.000 -0.004 0.000 1.120 249 F HN 0.091 nan 8.300 nan 0.000 0.579 250 N N 5.294 123.836 118.700 -0.264 0.000 2.340 250 N HA 0.270 5.009 4.740 -0.000 0.000 0.236 250 N C -0.895 174.459 175.510 -0.259 0.000 1.296 250 N CA -0.202 52.714 53.050 -0.224 0.000 0.896 250 N CB 0.830 39.212 38.487 -0.176 0.000 1.127 250 N HN 0.622 nan 8.380 nan 0.000 0.442 251 L N -3.549 117.586 121.223 -0.147 0.000 2.327 251 L HA 0.724 5.064 4.340 -0.000 0.000 0.258 251 L C 0.650 177.462 176.870 -0.097 0.000 1.024 251 L CA -0.957 53.815 54.840 -0.113 0.000 0.825 251 L CB 2.085 44.105 42.059 -0.065 0.000 1.386 251 L HN 0.818 nan 8.230 nan 0.000 0.417 252 R N -0.157 120.292 120.500 -0.084 0.000 4.933 252 R HA 0.466 4.806 4.340 -0.000 0.000 0.075 252 R C -0.479 175.767 176.300 -0.090 0.000 0.685 252 R CA 0.399 56.445 56.100 -0.090 0.000 1.394 252 R CB 0.403 30.640 30.300 -0.106 0.000 1.458 252 R HN 0.761 nan 8.270 nan 0.000 0.400 253 S N -0.521 115.133 115.700 -0.078 0.000 2.618 253 S HA 0.721 5.190 4.470 -0.000 0.000 0.277 253 S C -1.537 173.081 174.600 0.030 0.000 1.138 253 S CA -0.654 57.517 58.200 -0.049 0.000 0.844 253 S CB 2.505 65.605 63.200 -0.168 0.000 1.127 253 S HN 0.349 nan 8.310 nan 0.000 0.474 254 R N -0.054 120.526 120.500 0.134 0.000 3.014 254 R HA 0.418 4.758 4.340 -0.000 0.000 0.262 254 R C -1.966 174.431 176.300 0.163 0.000 1.066 254 R CA -0.594 55.574 56.100 0.113 0.000 0.939 254 R CB 0.289 30.620 30.300 0.053 0.000 1.372 254 R HN 0.594 nan 8.270 nan 0.000 0.431 255 D N 3.189 123.621 120.400 0.053 0.000 2.417 255 D HA 0.159 4.799 4.640 -0.000 0.000 0.250 255 D C -2.131 174.051 176.300 -0.196 0.000 1.166 255 D CA -0.469 53.515 54.000 -0.026 0.000 0.881 255 D CB 0.505 41.285 40.800 -0.034 0.000 1.164 255 D HN 0.152 nan 8.370 nan 0.000 0.467 256 P HA -0.051 nan 4.420 nan 0.000 0.267 256 P C 0.876 177.923 177.300 -0.422 0.000 1.201 256 P CA -0.002 62.575 63.100 -0.871 0.000 0.775 256 P CB 0.515 31.490 31.700 -1.208 0.000 0.854 257 I N -1.402 118.908 120.570 -0.434 0.000 3.059 257 I HA 0.054 4.224 4.170 -0.000 0.000 0.270 257 I C -0.059 175.839 176.117 -0.366 0.000 1.238 257 I CA 0.809 61.852 61.300 -0.429 0.000 1.478 257 I CB -0.522 37.137 38.000 -0.568 0.000 1.097 257 I HN 0.059 nan 8.210 nan 0.000 0.455 258 Y N 0.813 120.993 120.300 -0.200 0.000 2.422 258 Y HA 0.575 5.126 4.550 0.000 0.000 0.344 258 Y C 0.102 175.973 175.900 -0.050 0.000 1.097 258 Y CA -1.287 56.717 58.100 -0.160 0.000 1.307 258 Y CB 0.262 38.530 38.460 -0.319 0.000 1.102 258 Y HN -0.065 nan 8.280 nan 0.000 0.520 259 S N 1.656 117.391 115.700 0.057 0.000 2.738 259 S HA 0.651 5.121 4.470 -0.000 0.000 0.284 259 S C -0.003 174.665 174.600 0.114 0.000 1.146 259 S CA -0.079 58.115 58.200 -0.011 0.000 0.997 259 S CB 1.444 64.601 63.200 -0.072 0.000 1.081 259 S HN 0.891 nan 8.310 nan 0.000 0.553 260 N N -0.198 118.547 118.700 0.074 0.000 3.555 260 N HA 0.124 4.864 4.740 -0.000 0.000 0.304 260 N C -0.162 175.393 175.510 0.075 0.000 1.165 260 N CA -0.174 52.960 53.050 0.140 0.000 0.853 260 N CB -0.620 38.037 38.487 0.285 0.000 3.588 260 N HN 0.634 nan 8.380 nan 0.000 0.711 261 N N -1.598 117.159 118.700 0.094 0.000 3.296 261 N HA 0.146 4.885 4.740 -0.000 0.000 0.266 261 N C 0.884 176.394 175.510 0.001 0.000 0.984 261 N CA -0.076 52.977 53.050 0.006 0.000 1.228 261 N CB 0.675 39.135 38.487 -0.045 0.000 1.239 261 N HN 0.173 nan 8.380 nan 0.000 1.043 262 Y N 1.532 121.852 120.300 0.033 0.000 2.332 262 Y HA -0.117 4.432 4.550 -0.001 0.000 0.283 262 Y C 1.353 177.219 175.900 -0.058 0.000 1.186 262 Y CA 1.570 59.694 58.100 0.041 0.000 1.266 262 Y CB -0.257 38.279 38.460 0.128 0.000 0.973 262 Y HN 0.255 nan 8.280 nan 0.000 0.548 263 G N -1.396 107.360 108.800 -0.073 0.000 2.316 263 G HA2 0.432 4.392 3.960 -0.000 0.000 0.296 263 G HA3 0.432 4.392 3.960 -0.000 0.000 0.296 263 G C -1.764 172.663 174.900 -0.787 0.000 1.399 263 G CA -0.862 43.937 45.100 -0.502 0.000 0.833 263 G HN 0.004 nan 8.290 nan 0.000 0.565 264 K N -1.328 118.595 120.400 -0.795 0.000 2.509 264 K HA 0.860 5.180 4.320 -0.000 0.000 0.266 264 K C -2.073 174.264 176.600 -0.438 0.000 0.987 264 K CA -1.077 54.888 56.287 -0.538 0.000 0.868 264 K CB 2.801 35.126 32.500 -0.291 0.000 1.421 264 K HN 0.956 nan 8.250 nan 0.000 0.444 265 L N 1.508 122.558 121.223 -0.289 0.000 2.476 265 L HA 0.449 4.789 4.340 -0.000 0.000 0.269 265 L C -1.977 174.720 176.870 -0.288 0.000 0.965 265 L CA -0.376 54.370 54.840 -0.157 0.000 0.845 265 L CB 1.441 43.496 42.059 -0.007 0.000 1.259 265 L HN 0.632 nan 8.230 nan 0.000 0.403 266 Y N 2.495 122.726 120.300 -0.115 0.000 2.457 266 Y HA 0.699 5.249 4.550 -0.000 0.000 0.333 266 Y C -0.038 175.804 175.900 -0.097 0.000 1.119 266 Y CA -0.537 57.499 58.100 -0.106 0.000 1.143 266 Y CB 1.795 40.208 38.460 -0.078 0.000 1.230 266 Y HN 0.606 nan 8.280 nan 0.000 0.469 267 E N 2.192 122.412 120.200 0.033 0.000 2.428 267 E HA 0.374 4.724 4.350 -0.000 0.000 0.307 267 E C -2.054 174.546 176.600 -0.000 0.000 0.902 267 E CA -0.418 55.984 56.400 0.003 0.000 0.799 267 E CB 0.578 30.251 29.700 -0.044 0.000 1.351 267 E HN 0.632 nan 8.360 nan 0.000 0.392 268 I N 4.198 124.775 120.570 0.013 0.000 2.396 268 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 268 I C 0.827 176.945 176.117 0.002 0.000 1.056 268 I CA -0.286 61.018 61.300 0.006 0.000 1.365 268 I CB 1.019 39.022 38.000 0.005 0.000 1.407 268 I HN 0.639 nan 8.210 nan 0.000 0.509 269 T N 3.345 117.899 114.554 -0.000 0.000 2.897 269 T HA 0.412 4.762 4.350 -0.000 0.000 0.278 269 T C -2.006 172.697 174.700 0.005 0.000 0.981 269 T CA -1.850 60.251 62.100 0.002 0.000 0.973 269 T CB 1.746 70.614 68.868 -0.000 0.000 1.092 269 T HN 0.255 nan 8.240 nan 0.000 0.543 270 P HA 0.105 nan 4.420 nan 0.000 0.221 270 P C 0.958 178.263 177.300 0.009 0.000 1.155 270 P CA 0.766 63.871 63.100 0.008 0.000 0.812 270 P CB 0.026 31.731 31.700 0.009 0.000 0.801 271 E N 0.175 120.380 120.200 0.009 0.000 2.418 271 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 271 E C 1.354 177.960 176.600 0.010 0.000 1.026 271 E CA 0.844 57.250 56.400 0.010 0.000 0.862 271 E CB -0.462 29.245 29.700 0.011 0.000 0.799 271 E HN 0.452 nan 8.360 nan 0.000 0.518 272 K N -0.500 119.906 120.400 0.009 0.000 2.506 272 K HA 0.204 4.524 4.320 -0.000 0.000 0.204 272 K C -0.145 176.461 176.600 0.010 0.000 1.045 272 K CA -0.306 55.987 56.287 0.009 0.000 1.074 272 K CB 0.549 33.053 32.500 0.007 0.000 0.842 272 K HN -0.140 nan 8.250 nan 0.000 0.514 273 N N 0.520 119.227 118.700 0.011 0.000 2.452 273 N HA 0.053 4.793 4.740 -0.000 0.000 0.277 273 N C -0.450 175.068 175.510 0.014 0.000 1.078 273 N CA -0.155 52.902 53.050 0.012 0.000 0.947 273 N CB 2.308 40.800 38.487 0.008 0.000 1.655 273 N HN 0.114 nan 8.380 nan 0.000 0.490 274 S N 1.802 117.513 115.700 0.019 0.000 2.446 274 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 274 S C 1.581 176.192 174.600 0.019 0.000 1.016 274 S CA 0.461 58.673 58.200 0.019 0.000 0.943 274 S CB -0.096 63.119 63.200 0.024 0.000 0.786 274 S HN 0.772 nan 8.310 nan 0.000 0.508 275 Q N 0.931 120.743 119.800 0.020 0.000 2.472 275 Q HA 0.190 4.530 4.340 -0.000 0.000 0.208 275 Q C 1.472 177.479 176.000 0.012 0.000 0.958 275 Q CA 0.714 56.528 55.803 0.018 0.000 0.932 275 Q CB -0.437 28.315 28.738 0.023 0.000 1.007 275 Q HN 0.490 nan 8.270 nan 0.000 0.508 276 L N -0.592 120.637 121.223 0.010 0.000 2.717 276 L HA 0.254 4.594 4.340 -0.000 0.000 0.239 276 L C 2.316 179.191 176.870 0.008 0.000 1.086 276 L CA -0.073 54.772 54.840 0.007 0.000 0.897 276 L CB 0.062 42.124 42.059 0.006 0.000 1.214 276 L HN 0.066 nan 8.230 nan 0.000 0.508 277 R N 1.950 122.456 120.500 0.010 0.000 2.103 277 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 277 R C 1.500 177.805 176.300 0.009 0.000 1.142 277 R CA 2.305 58.411 56.100 0.010 0.000 0.960 277 R CB -0.328 29.979 30.300 0.011 0.000 0.858 277 R HN 0.474 nan 8.270 nan 0.000 0.439 278 D N -0.878 119.528 120.400 0.009 0.000 2.328 278 D HA -0.057 4.583 4.640 -0.000 0.000 0.221 278 D C 1.180 177.484 176.300 0.007 0.000 1.072 278 D CA 0.048 54.053 54.000 0.008 0.000 0.850 278 D CB 0.251 41.056 40.800 0.009 0.000 0.922 278 D HN 0.254 nan 8.370 nan 0.000 0.516 279 L N 0.523 121.750 121.223 0.007 0.000 2.515 279 L HA 0.186 4.526 4.340 -0.000 0.000 0.223 279 L C 0.085 176.957 176.870 0.004 0.000 1.079 279 L CA 0.817 55.660 54.840 0.005 0.000 0.857 279 L CB -0.548 41.514 42.059 0.005 0.000 1.050 279 L HN -0.106 nan 8.230 nan 0.000 0.476 280 D N -0.919 119.484 120.400 0.005 0.000 3.090 280 D HA -0.185 4.455 4.640 -0.000 0.000 0.215 280 D C 0.153 176.456 176.300 0.005 0.000 1.140 280 D CA 0.491 54.495 54.000 0.005 0.000 0.937 280 D CB -0.684 40.119 40.800 0.005 0.000 1.108 280 D HN 0.090 nan 8.370 nan 0.000 0.420 281 I N 0.652 121.225 120.570 0.005 0.000 2.664 281 I HA 0.415 4.585 4.170 -0.000 0.000 0.308 281 I C 0.749 176.870 176.117 0.007 0.000 0.984 281 I CA -0.915 60.388 61.300 0.005 0.000 1.213 281 I CB 1.069 39.071 38.000 0.004 0.000 1.379 281 I HN 0.034 nan 8.210 nan 0.000 0.501 282 L N 3.759 124.988 121.223 0.009 0.000 2.346 282 L HA 0.748 5.088 4.340 -0.000 0.000 0.274 282 L C -1.156 175.722 176.870 0.014 0.000 1.007 282 L CA -0.632 54.215 54.840 0.012 0.000 0.818 282 L CB 1.435 43.502 42.059 0.014 0.000 1.284 282 L HN 0.257 nan 8.230 nan 0.000 0.424 283 L N 3.898 125.129 121.223 0.014 0.000 2.362 283 L HA 0.733 5.073 4.340 -0.000 0.000 0.275 283 L C -0.977 175.907 176.870 0.024 0.000 0.998 283 L CA 0.023 54.873 54.840 0.015 0.000 0.820 283 L CB 1.623 43.685 42.059 0.005 0.000 1.270 283 L HN 1.059 nan 8.230 nan 0.000 0.415 284 N N 1.914 120.636 118.700 0.036 0.000 2.367 284 N HA 0.277 5.016 4.740 -0.000 0.000 0.278 284 N C -1.562 173.986 175.510 0.063 0.000 1.117 284 N CA -0.551 52.531 53.050 0.053 0.000 0.867 284 N CB 1.386 39.908 38.487 0.058 0.000 1.649 284 N HN 0.428 nan 8.380 nan 0.000 0.479 285 C N 2.827 122.174 119.300 0.079 0.000 2.264 285 C HA 0.582 5.042 4.460 -0.000 0.000 0.324 285 C C -0.371 174.681 174.990 0.104 0.000 1.267 285 C CA -0.760 58.300 59.018 0.070 0.000 1.618 285 C CB -0.809 26.940 27.740 0.015 0.000 2.278 285 C HN 0.712 nan 8.230 nan 0.000 0.499 286 L N 6.387 127.647 121.223 0.061 0.000 2.295 286 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 286 L C -0.549 176.299 176.870 -0.036 0.000 1.018 286 L CA 0.108 54.956 54.840 0.014 0.000 0.841 286 L CB 1.104 43.215 42.059 0.086 0.000 1.218 286 L HN 0.815 nan 8.230 nan 0.000 0.424 287 Q N 5.369 125.107 119.800 -0.104 0.000 2.322 287 Q HA 0.690 5.030 4.340 -0.000 0.000 0.265 287 Q C -1.179 174.705 176.000 -0.194 0.000 0.985 287 Q CA -0.315 55.425 55.803 -0.105 0.000 0.849 287 Q CB 1.799 30.505 28.738 -0.053 0.000 1.274 287 Q HN 0.710 nan 8.270 nan 0.000 0.449 288 M N 1.370 120.900 119.600 -0.117 0.000 2.575 288 M HA 0.571 5.051 4.480 -0.000 0.000 0.284 288 M C -0.919 175.364 176.300 -0.028 0.000 1.253 288 M CA -1.228 54.009 55.300 -0.105 0.000 0.861 288 M CB 1.740 34.278 32.600 -0.102 0.000 1.733 288 M HN 0.310 nan 8.290 nan 0.000 0.462 289 N N 1.086 119.784 118.700 -0.004 0.000 2.493 289 N HA 0.173 4.913 4.740 -0.000 0.000 0.275 289 N C -0.890 174.648 175.510 0.047 0.000 1.186 289 N CA -0.529 52.528 53.050 0.012 0.000 0.978 289 N CB 1.009 39.490 38.487 -0.010 0.000 1.184 289 N HN 0.741 nan 8.380 nan 0.000 0.487 290 E N 0.329 120.550 120.200 0.035 0.000 2.603 290 E HA 0.140 4.490 4.350 -0.000 0.000 0.242 290 E C 0.123 176.769 176.600 0.077 0.000 1.083 290 E CA 0.481 56.909 56.400 0.048 0.000 0.950 290 E CB -0.746 28.974 29.700 0.033 0.000 0.952 290 E HN 0.727 nan 8.360 nan 0.000 0.498 291 G N 3.269 112.129 108.800 0.101 0.000 2.638 291 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.269 291 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.269 291 G C -0.140 174.886 174.900 0.210 0.000 1.141 291 G CA -0.211 44.970 45.100 0.136 0.000 1.081 291 G HN 0.839 nan 8.290 nan 0.000 0.527 292 A N 1.314 124.258 122.820 0.207 0.000 3.030 292 A HA 0.707 5.027 4.320 -0.000 0.000 0.335 292 A C 0.412 178.133 177.584 0.229 0.000 1.089 292 A CA -0.452 51.747 52.037 0.270 0.000 0.807 292 A CB 0.499 19.705 19.000 0.343 0.000 1.099 292 A HN 1.595 nan 8.150 nan 0.000 0.474 293 L N 1.951 123.269 121.223 0.157 0.000 2.678 293 L HA -0.031 4.309 4.340 -0.000 0.000 0.285 293 L C -0.128 176.932 176.870 0.316 0.000 1.233 293 L CA 0.783 55.739 54.840 0.194 0.000 0.920 293 L CB -0.081 42.041 42.059 0.104 0.000 1.176 293 L HN 0.551 nan 8.230 nan 0.000 0.495 294 F N 5.948 126.043 119.950 0.242 0.000 2.445 294 F HA 0.255 4.781 4.527 -0.001 0.000 0.359 294 F C 0.112 176.039 175.800 0.212 0.000 1.101 294 F CA -0.649 57.500 58.000 0.249 0.000 1.177 294 F CB 0.976 40.210 39.000 0.390 0.000 1.110 294 F HN 0.111 nan 8.300 nan 0.000 0.522 295 V N 9.114 129.244 119.914 0.359 0.000 2.546 295 V HA 0.282 4.402 4.120 -0.000 0.000 0.284 295 V C -1.871 174.430 176.094 0.345 0.000 1.050 295 V CA -2.123 60.312 62.300 0.225 0.000 0.981 295 V CB 1.095 32.954 31.823 0.061 0.000 0.990 295 V HN 0.624 nan 8.190 nan 0.000 0.474 296 P HA -0.063 nan 4.420 nan 0.000 0.258 296 P C -0.897 176.521 177.300 0.196 0.000 1.136 296 P CA 1.067 64.253 63.100 0.144 0.000 0.761 296 P CB -0.137 31.608 31.700 0.075 0.000 0.724 297 H N 1.293 120.271 119.070 -0.153 0.000 2.948 297 H HA 0.608 5.164 4.556 -0.000 0.000 0.315 297 H C -1.204 174.005 175.328 -0.198 0.000 1.360 297 H CA -0.896 54.916 56.048 -0.395 0.000 1.125 297 H CB 0.986 30.178 29.762 -0.951 0.000 1.844 297 H HN 0.464 nan 8.280 nan 0.000 0.529 298 Y N -0.567 119.627 120.300 -0.178 0.000 2.482 298 Y HA 0.446 4.996 4.550 -0.000 0.000 0.334 298 Y C -1.438 174.413 175.900 -0.081 0.000 1.091 298 Y CA -1.117 56.904 58.100 -0.132 0.000 1.027 298 Y CB 0.970 39.397 38.460 -0.055 0.000 1.306 298 Y HN 0.534 nan 8.280 nan 0.000 0.446 299 N N 2.056 120.799 118.700 0.073 0.000 2.529 299 N HA 0.131 4.871 4.740 -0.000 0.000 0.278 299 N C 0.638 176.255 175.510 0.178 0.000 1.146 299 N CA 0.590 53.670 53.050 0.049 0.000 0.980 299 N CB 1.981 40.492 38.487 0.039 0.000 1.124 299 N HN 0.940 nan 8.380 nan 0.000 0.458 300 S N 2.904 118.683 115.700 0.133 0.000 2.335 300 S HA -0.023 4.447 4.470 -0.000 0.000 0.217 300 S C 1.461 176.126 174.600 0.107 0.000 1.032 300 S CA 0.604 58.904 58.200 0.167 0.000 0.985 300 S CB 0.142 63.421 63.200 0.130 0.000 0.896 300 S HN 0.545 nan 8.310 nan 0.000 0.445 301 R N 1.431 121.972 120.500 0.068 0.000 2.121 301 R HA 0.434 4.774 4.340 -0.000 0.000 0.206 301 R C 1.019 177.336 176.300 0.030 0.000 1.094 301 R CA 0.608 56.734 56.100 0.045 0.000 1.055 301 R CB -0.450 29.871 30.300 0.034 0.000 0.964 301 R HN 0.450 nan 8.270 nan 0.000 0.473 302 A N 1.790 124.626 122.820 0.027 0.000 2.498 302 A HA 0.193 4.513 4.320 -0.000 0.000 0.239 302 A C -0.260 177.325 177.584 0.002 0.000 1.068 302 A CA 0.446 52.492 52.037 0.014 0.000 0.766 302 A CB 0.258 19.269 19.000 0.018 0.000 1.003 302 A HN 0.129 nan 8.150 nan 0.000 0.497 303 T N 2.775 117.319 114.554 -0.017 0.000 2.770 303 T HA 0.492 4.842 4.350 -0.000 0.000 0.297 303 T C -0.234 174.447 174.700 -0.032 0.000 0.997 303 T CA -0.337 61.736 62.100 -0.046 0.000 0.949 303 T CB 0.533 69.362 68.868 -0.064 0.000 0.941 303 T HN 0.551 nan 8.240 nan 0.000 0.457 304 V N 3.588 123.486 119.914 -0.026 0.000 2.435 304 V HA 0.549 4.669 4.120 -0.000 0.000 0.290 304 V C -0.053 176.034 176.094 -0.012 0.000 1.030 304 V CA -1.127 61.171 62.300 -0.003 0.000 0.881 304 V CB 1.070 32.911 31.823 0.030 0.000 0.983 304 V HN 0.717 nan 8.190 nan 0.000 0.445 305 I N 6.129 126.696 120.570 -0.005 0.000 2.312 305 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 305 I C -0.264 175.862 176.117 0.015 0.000 1.031 305 I CA 0.091 61.387 61.300 -0.007 0.000 1.293 305 I CB 1.142 39.137 38.000 -0.009 0.000 1.403 305 I HN 0.645 nan 8.210 nan 0.000 0.484 306 L N 6.077 127.313 121.223 0.022 0.000 2.362 306 L HA 0.856 5.196 4.340 -0.000 0.000 0.275 306 L C -0.676 176.215 176.870 0.036 0.000 0.998 306 L CA -0.767 54.099 54.840 0.042 0.000 0.820 306 L CB 1.509 43.614 42.059 0.077 0.000 1.270 306 L HN 0.153 nan 8.230 nan 0.000 0.415 307 V N 1.671 121.605 119.914 0.034 0.000 2.532 307 V HA 0.792 4.912 4.120 -0.000 0.000 0.295 307 V C 0.640 176.754 176.094 0.033 0.000 1.041 307 V CA -0.452 61.864 62.300 0.027 0.000 0.926 307 V CB 1.564 33.398 31.823 0.017 0.000 0.992 307 V HN 1.013 nan 8.190 nan 0.000 0.457 308 A N 2.998 125.836 122.820 0.030 0.000 2.391 308 A HA 0.322 4.642 4.320 -0.000 0.000 0.316 308 A C 0.927 178.523 177.584 0.020 0.000 1.381 308 A CA -0.313 51.743 52.037 0.031 0.000 0.998 308 A CB -0.405 18.615 19.000 0.033 0.000 1.147 308 A HN 0.978 nan 8.150 nan 0.000 0.545 309 N N 2.307 121.017 118.700 0.017 0.000 2.124 309 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 309 N C -0.096 175.417 175.510 0.006 0.000 1.045 309 N CA 0.906 53.960 53.050 0.007 0.000 0.846 309 N CB 0.144 38.630 38.487 -0.001 0.000 1.020 309 N HN 0.797 nan 8.380 nan 0.000 0.432 310 E N -0.811 119.393 120.200 0.007 0.000 2.263 310 E HA 0.539 4.889 4.350 -0.000 0.000 0.268 310 E C -0.563 176.045 176.600 0.012 0.000 0.884 310 E CA -0.747 55.657 56.400 0.006 0.000 0.766 310 E CB 2.222 31.921 29.700 -0.002 0.000 1.196 310 E HN 0.502 nan 8.360 nan 0.000 0.416 311 G N 2.147 110.957 108.800 0.016 0.000 2.331 311 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.479 311 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.479 311 G C -1.306 173.611 174.900 0.029 0.000 1.262 311 G CA -1.100 44.013 45.100 0.022 0.000 1.029 311 G HN 0.370 nan 8.290 nan 0.000 0.487 312 R N -0.137 120.384 120.500 0.036 0.000 2.502 312 R HA 0.690 5.030 4.340 -0.000 0.000 0.300 312 R C -0.346 175.987 176.300 0.055 0.000 0.984 312 R CA -0.017 56.108 56.100 0.042 0.000 0.882 312 R CB 1.729 32.052 30.300 0.038 0.000 1.180 312 R HN 1.263 nan 8.270 nan 0.000 0.444 313 A N 3.045 125.902 122.820 0.062 0.000 2.365 313 A HA 0.473 4.793 4.320 -0.000 0.000 0.318 313 A C -0.963 176.669 177.584 0.080 0.000 1.091 313 A CA -0.796 51.289 52.037 0.081 0.000 0.763 313 A CB 1.317 20.374 19.000 0.094 0.000 1.248 313 A HN 0.723 nan 8.150 nan 0.000 0.442 314 E N 1.491 121.746 120.200 0.092 0.000 2.102 314 E HA 0.439 4.788 4.350 -0.000 0.000 0.263 314 E C -1.190 175.472 176.600 0.103 0.000 0.894 314 E CA -0.544 55.908 56.400 0.088 0.000 0.746 314 E CB 2.065 31.812 29.700 0.079 0.000 1.129 314 E HN 0.295 nan 8.360 nan 0.000 0.416 315 V N 2.803 122.775 119.914 0.097 0.000 2.612 315 V HA 0.300 4.420 4.120 -0.000 0.000 0.301 315 V C -0.593 175.560 176.094 0.097 0.000 1.046 315 V CA -0.367 61.995 62.300 0.104 0.000 0.946 315 V CB 1.776 33.659 31.823 0.100 0.000 1.003 315 V HN 0.756 nan 8.190 nan 0.000 0.459 316 E N 5.007 125.264 120.200 0.095 0.000 2.343 316 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 316 E C -1.706 174.950 176.600 0.092 0.000 0.908 316 E CA -0.421 56.032 56.400 0.089 0.000 0.814 316 E CB 1.532 31.273 29.700 0.068 0.000 1.302 316 E HN 0.643 nan 8.360 nan 0.000 0.408 317 L N 4.013 125.323 121.223 0.146 0.000 2.344 317 L HA 0.635 4.975 4.340 -0.000 0.000 0.272 317 L C -0.818 176.180 176.870 0.214 0.000 1.035 317 L CA -0.944 54.016 54.840 0.200 0.000 0.807 317 L CB 1.817 44.056 42.059 0.300 0.000 1.237 317 L HN 0.358 nan 8.230 nan 0.000 0.442 318 V N 2.116 122.151 119.914 0.201 0.000 2.656 318 V HA 0.814 4.933 4.120 -0.000 0.000 0.307 318 V C 0.152 176.272 176.094 0.042 0.000 1.051 318 V CA -0.312 62.041 62.300 0.088 0.000 0.893 318 V CB 1.879 33.700 31.823 -0.004 0.000 0.999 318 V HN 0.908 nan 8.190 nan 0.000 0.426 319 G N 3.523 112.297 108.800 -0.045 0.000 2.680 319 G HA2 0.724 4.684 3.960 -0.000 0.000 0.290 319 G HA3 0.724 4.684 3.960 -0.000 0.000 0.290 319 G C -2.250 172.523 174.900 -0.211 0.000 1.355 319 G CA -0.601 44.383 45.100 -0.192 0.000 0.903 319 G HN 0.433 nan 8.290 nan 0.000 0.474 320 L N 1.313 122.365 121.223 -0.285 0.000 2.457 320 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 320 L C 0.774 177.607 176.870 -0.063 0.000 0.979 320 L CA -0.717 54.023 54.840 -0.166 0.000 0.857 320 L CB 1.420 43.351 42.059 -0.213 0.000 1.213 320 L HN 0.580 nan 8.230 nan 0.000 0.418 321 E N 1.905 122.121 120.200 0.026 0.000 2.029 321 E HA 0.013 4.363 4.350 -0.000 0.000 0.217 321 E C -0.199 176.452 176.600 0.085 0.000 0.903 321 E CA 0.627 57.086 56.400 0.098 0.000 1.062 321 E CB 0.033 29.805 29.700 0.120 0.000 0.908 321 E HN 0.524 nan 8.360 nan 0.000 0.569 322 Q N 0.774 120.608 119.800 0.057 0.000 2.325 322 Q HA 0.265 4.605 4.340 -0.000 0.000 0.262 322 Q C -0.590 175.426 176.000 0.027 0.000 0.968 322 Q CA -0.254 55.577 55.803 0.046 0.000 0.877 322 Q CB 1.537 30.298 28.738 0.039 0.000 1.253 322 Q HN -0.032 nan 8.270 nan 0.000 0.448 323 Q N 1.745 121.560 119.800 0.025 0.000 2.620 323 Q HA 0.029 4.369 4.340 -0.000 0.000 0.333 323 Q C -0.516 175.490 176.000 0.011 0.000 1.017 323 Q CA 0.172 55.983 55.803 0.013 0.000 0.962 323 Q CB 0.236 28.979 28.738 0.007 0.000 1.297 323 Q HN 0.524 nan 8.270 nan 0.000 0.419 324 Q N -0.560 119.247 119.800 0.012 0.000 2.263 324 Q HA 0.161 4.501 4.340 -0.000 0.000 0.337 324 Q C 0.470 176.475 176.000 0.009 0.000 0.906 324 Q CA 0.020 55.829 55.803 0.010 0.000 1.124 324 Q CB 0.440 29.185 28.738 0.011 0.000 1.255 324 Q HN 0.356 nan 8.270 nan 0.000 0.435 325 Q N -0.283 119.521 119.800 0.006 0.000 2.506 325 Q HA 0.090 4.430 4.340 -0.000 0.000 0.239 325 Q C -0.439 175.561 176.000 -0.000 0.000 0.782 325 Q CA 0.287 56.092 55.803 0.004 0.000 0.972 325 Q CB 0.642 29.383 28.738 0.005 0.000 1.304 325 Q HN 0.288 nan 8.270 nan 0.000 0.534 326 Q N 0.213 120.012 119.800 -0.002 0.000 2.452 326 Q HA -0.123 4.217 4.340 -0.000 0.000 0.318 326 Q C -0.783 175.212 176.000 -0.007 0.000 1.386 326 Q CA 1.383 57.184 55.803 -0.004 0.000 0.872 326 Q CB -1.845 26.891 28.738 -0.003 0.000 1.151 326 Q HN 0.505 nan 8.270 nan 0.000 0.417 327 G N -0.755 108.040 108.800 -0.009 0.000 2.167 327 G HA2 0.363 4.323 3.960 -0.000 0.000 0.300 327 G HA3 0.363 4.323 3.960 -0.000 0.000 0.300 327 G C 0.188 175.078 174.900 -0.016 0.000 1.842 327 G CA -0.268 44.825 45.100 -0.012 0.000 1.035 327 G HN 0.217 nan 8.290 nan 0.000 0.489 328 L N 1.675 122.886 121.223 -0.020 0.000 2.012 328 L HA -0.272 4.068 4.340 -0.000 0.000 0.236 328 L C 2.967 179.820 176.870 -0.028 0.000 1.099 328 L CA 3.043 57.867 54.840 -0.026 0.000 0.821 328 L CB 0.117 42.160 42.059 -0.028 0.000 0.918 328 L HN 0.674 nan 8.230 nan 0.000 0.445 329 E N -1.020 119.166 120.200 -0.025 0.000 2.204 329 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 329 E C 1.878 178.465 176.600 -0.021 0.000 0.989 329 E CA 1.343 57.729 56.400 -0.024 0.000 0.824 329 E CB -0.676 29.012 29.700 -0.020 0.000 0.756 329 E HN 0.624 nan 8.360 nan 0.000 0.477 330 S N 0.370 116.059 115.700 -0.018 0.000 2.603 330 S HA 0.049 4.519 4.470 -0.000 0.000 0.229 330 S C 1.176 175.767 174.600 -0.015 0.000 0.972 330 S CA 0.338 58.529 58.200 -0.015 0.000 0.935 330 S CB -0.091 63.102 63.200 -0.011 0.000 0.769 330 S HN 0.173 nan 8.310 nan 0.000 0.536 331 M N 1.101 120.688 119.600 -0.021 0.000 2.012 331 M HA 0.347 4.827 4.480 -0.000 0.000 0.248 331 M C 0.208 176.492 176.300 -0.026 0.000 1.238 331 M CA 0.061 55.348 55.300 -0.023 0.000 0.980 331 M CB 0.171 32.754 32.600 -0.029 0.000 1.346 331 M HN 0.033 nan 8.290 nan 0.000 0.511 332 Q N 0.657 120.440 119.800 -0.029 0.000 2.297 332 Q HA 0.677 5.017 4.340 -0.000 0.000 0.268 332 Q C -1.543 174.422 176.000 -0.059 0.000 1.045 332 Q CA -0.571 55.211 55.803 -0.034 0.000 0.861 332 Q CB 1.882 30.613 28.738 -0.012 0.000 1.344 332 Q HN 0.507 nan 8.270 nan 0.000 0.452 333 L N 1.125 122.305 121.223 -0.072 0.000 2.457 333 L HA 0.550 4.890 4.340 -0.000 0.000 0.266 333 L C -1.340 175.453 176.870 -0.128 0.000 0.979 333 L CA 0.039 54.821 54.840 -0.097 0.000 0.857 333 L CB 1.234 43.242 42.059 -0.084 0.000 1.213 333 L HN 0.470 nan 8.230 nan 0.000 0.418 334 R N 3.218 123.611 120.500 -0.178 0.000 2.750 334 R HA 0.630 4.970 4.340 -0.000 0.000 0.281 334 R C -1.078 174.975 176.300 -0.412 0.000 0.972 334 R CA -0.953 54.949 56.100 -0.330 0.000 0.912 334 R CB 2.454 32.473 30.300 -0.468 0.000 1.187 334 R HN 0.508 nan 8.270 nan 0.000 0.464 335 R N 2.643 122.877 120.500 -0.444 0.000 2.439 335 R HA 0.292 4.632 4.340 -0.000 0.000 0.310 335 R C -1.508 174.556 176.300 -0.394 0.000 0.955 335 R CA -0.517 55.397 56.100 -0.311 0.000 0.853 335 R CB 0.850 31.070 30.300 -0.134 0.000 1.171 335 R HN 0.551 nan 8.270 nan 0.000 0.449 336 Y N 2.339 122.663 120.300 0.041 0.000 2.342 336 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 336 Y C 0.107 176.031 175.900 0.039 0.000 0.965 336 Y CA -0.695 57.431 58.100 0.042 0.000 1.159 336 Y CB 2.115 40.607 38.460 0.054 0.000 1.157 336 Y HN 0.593 nan 8.280 nan 0.000 0.486 337 A N 2.554 125.464 122.820 0.149 0.000 2.330 337 A HA 0.946 5.266 4.320 -0.000 0.000 0.313 337 A C -0.951 176.691 177.584 0.097 0.000 1.124 337 A CA -0.497 51.603 52.037 0.104 0.000 0.774 337 A CB 0.726 19.764 19.000 0.063 0.000 1.198 337 A HN 0.813 nan 8.150 nan 0.000 0.465 338 A N 1.534 124.408 122.820 0.090 0.000 2.486 338 A HA 0.795 5.115 4.320 -0.000 0.000 0.300 338 A C -0.092 177.532 177.584 0.066 0.000 1.048 338 A CA 0.037 52.118 52.037 0.074 0.000 0.696 338 A CB 1.184 20.226 19.000 0.071 0.000 1.278 338 A HN 1.754 nan 8.150 nan 0.000 0.405 339 T N 1.535 116.123 114.554 0.057 0.000 2.747 339 T HA 0.558 4.908 4.350 -0.000 0.000 0.301 339 T C -0.149 174.581 174.700 0.050 0.000 0.952 339 T CA -0.260 61.873 62.100 0.055 0.000 0.983 339 T CB -0.622 68.275 68.868 0.047 0.000 0.930 339 T HN 0.361 nan 8.240 nan 0.000 0.494 340 L N 3.413 124.668 121.223 0.054 0.000 2.488 340 L HA 0.778 5.118 4.340 -0.000 0.000 0.249 340 L C 0.464 177.359 176.870 0.042 0.000 1.151 340 L CA 0.119 54.987 54.840 0.046 0.000 0.806 340 L CB 1.371 43.460 42.059 0.050 0.000 1.261 340 L HN 1.044 nan 8.230 nan 0.000 0.484 341 S N -1.923 113.798 115.700 0.035 0.000 2.578 341 S HA 0.273 4.743 4.470 -0.000 0.000 0.285 341 S C -1.404 173.211 174.600 0.025 0.000 1.126 341 S CA -1.254 56.964 58.200 0.031 0.000 0.878 341 S CB 0.705 63.922 63.200 0.028 0.000 1.091 341 S HN 0.501 nan 8.310 nan 0.000 0.450 342 E N 0.969 121.182 120.200 0.022 0.000 3.377 342 E HA 0.080 4.430 4.350 -0.000 0.000 0.294 342 E C 1.247 177.855 176.600 0.014 0.000 0.760 342 E CA 1.445 57.854 56.400 0.016 0.000 1.073 342 E CB -0.797 28.910 29.700 0.012 0.000 0.770 342 E HN 1.259 nan 8.360 nan 0.000 0.523 343 G N 3.446 112.254 108.800 0.013 0.000 3.038 343 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.197 343 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.197 343 G C -0.359 174.548 174.900 0.012 0.000 1.925 343 G CA -0.225 44.882 45.100 0.011 0.000 1.405 343 G HN 0.570 nan 8.290 nan 0.000 0.524 344 D N 1.234 121.643 120.400 0.015 0.000 2.390 344 D HA 0.430 5.070 4.640 -0.000 0.000 0.236 344 D C 0.116 176.425 176.300 0.016 0.000 1.189 344 D CA 0.599 54.608 54.000 0.015 0.000 0.887 344 D CB 1.549 42.361 40.800 0.020 0.000 1.198 344 D HN 0.386 nan 8.370 nan 0.000 0.444 345 I N 0.782 121.358 120.570 0.011 0.000 2.545 345 I HA 0.220 4.390 4.170 -0.000 0.000 0.292 345 I C -0.895 175.223 176.117 0.003 0.000 1.040 345 I CA -0.901 60.403 61.300 0.007 0.000 1.068 345 I CB 2.085 40.084 38.000 -0.001 0.000 1.251 345 I HN 0.122 nan 8.210 nan 0.000 0.424 346 I N 7.551 128.124 120.570 0.006 0.000 2.436 346 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 346 I C -0.543 175.559 176.117 -0.025 0.000 1.010 346 I CA -0.775 60.522 61.300 -0.004 0.000 1.098 346 I CB 1.777 39.789 38.000 0.021 0.000 1.266 346 I HN 0.106 nan 8.210 nan 0.000 0.434 347 V N 7.653 127.531 119.914 -0.061 0.000 2.509 347 V HA 0.451 4.571 4.120 -0.000 0.000 0.284 347 V C 0.049 176.074 176.094 -0.115 0.000 1.047 347 V CA -0.548 61.700 62.300 -0.086 0.000 0.952 347 V CB 1.402 33.165 31.823 -0.101 0.000 0.988 347 V HN 0.379 nan 8.190 nan 0.000 0.469 348 I N 5.347 125.852 120.570 -0.108 0.000 2.668 348 I HA 0.358 4.528 4.170 -0.000 0.000 0.276 348 I C -2.367 173.643 176.117 -0.178 0.000 1.139 348 I CA -2.375 58.852 61.300 -0.122 0.000 1.133 348 I CB 0.755 38.725 38.000 -0.049 0.000 1.327 348 I HN 0.431 nan 8.210 nan 0.000 0.520 349 P HA -0.048 nan 4.420 nan 0.000 0.269 349 P C 0.701 177.871 177.300 -0.217 0.000 1.200 349 P CA 0.253 63.078 63.100 -0.459 0.000 0.779 349 P CB 0.365 31.399 31.700 -1.110 0.000 0.841 350 S N -0.760 114.884 115.700 -0.093 0.000 3.122 350 S HA 0.268 4.738 4.470 -0.000 0.000 0.249 350 S C 0.559 175.256 174.600 0.161 0.000 1.334 350 S CA 0.220 58.451 58.200 0.051 0.000 1.251 350 S CB -1.091 62.131 63.200 0.036 0.000 1.034 350 S HN 0.395 nan 8.310 nan 0.000 0.478 351 S N -0.931 114.920 115.700 0.252 0.000 3.227 351 S HA 0.135 4.605 4.470 -0.000 0.000 0.128 351 S C -0.579 174.099 174.600 0.130 0.000 0.784 351 S CA -0.527 57.765 58.200 0.153 0.000 1.586 351 S CB -0.458 62.766 63.200 0.039 0.000 1.028 351 S HN 0.533 nan 8.310 nan 0.000 0.649 352 F N 4.335 124.269 119.950 -0.027 0.000 2.471 352 F HA 0.385 4.912 4.527 -0.000 0.000 0.365 352 F C -2.175 173.622 175.800 -0.004 0.000 1.095 352 F CA -2.086 55.901 58.000 -0.023 0.000 1.174 352 F CB -0.036 38.962 39.000 -0.003 0.000 1.105 352 F HN -0.007 nan 8.300 nan 0.000 0.535 353 P HA 0.183 nan 4.420 nan 0.000 0.268 353 P C -0.915 176.370 177.300 -0.025 0.000 1.205 353 P CA 0.045 63.182 63.100 0.061 0.000 0.771 353 P CB 0.905 32.638 31.700 0.054 0.000 0.858 354 V N 0.231 120.005 119.914 -0.234 0.000 3.007 354 V HA 0.913 5.033 4.120 -0.000 0.000 0.311 354 V C -0.378 175.556 176.094 -0.267 0.000 1.120 354 V CA -1.170 60.980 62.300 -0.250 0.000 0.980 354 V CB 1.815 33.444 31.823 -0.322 0.000 1.033 354 V HN 0.748 nan 8.190 nan 0.000 0.429 355 A N 2.597 125.390 122.820 -0.046 0.000 2.520 355 A HA 0.947 5.266 4.320 -0.000 0.000 0.298 355 A C -1.715 175.960 177.584 0.152 0.000 1.051 355 A CA -0.417 51.673 52.037 0.088 0.000 0.690 355 A CB 1.755 20.808 19.000 0.088 0.000 1.281 355 A HN 0.691 nan 8.150 nan 0.000 0.402 356 L N 0.891 122.268 121.223 0.258 0.000 2.256 356 L HA 0.782 5.122 4.340 -0.000 0.000 0.261 356 L C -0.151 176.854 176.870 0.225 0.000 1.022 356 L CA -0.473 54.520 54.840 0.255 0.000 0.828 356 L CB 1.799 44.076 42.059 0.363 0.000 1.374 356 L HN 0.670 nan 8.230 nan 0.000 0.436 357 K N 0.991 121.502 120.400 0.185 0.000 2.553 357 K HA 0.664 4.984 4.320 -0.000 0.000 0.250 357 K C -1.633 175.050 176.600 0.139 0.000 0.953 357 K CA -0.405 55.975 56.287 0.154 0.000 0.800 357 K CB 1.959 34.529 32.500 0.116 0.000 1.243 357 K HN 0.587 nan 8.250 nan 0.000 0.435 358 A N 3.870 126.772 122.820 0.136 0.000 2.923 358 A HA 0.481 4.801 4.320 -0.000 0.000 0.306 358 A C 1.074 178.709 177.584 0.085 0.000 1.542 358 A CA 0.317 52.417 52.037 0.107 0.000 1.225 358 A CB -0.088 18.971 19.000 0.099 0.000 1.147 358 A HN 0.782 nan 8.150 nan 0.000 0.542 359 A N 1.593 124.458 122.820 0.074 0.000 1.940 359 A HA 0.112 4.432 4.320 -0.000 0.000 0.219 359 A C 1.427 179.040 177.584 0.048 0.000 1.176 359 A CA 1.938 54.011 52.037 0.060 0.000 0.631 359 A CB -0.136 18.897 19.000 0.054 0.000 0.814 359 A HN 0.624 nan 8.150 nan 0.000 0.446 360 S N -1.066 114.661 115.700 0.045 0.000 2.745 360 S HA 0.369 4.839 4.470 -0.000 0.000 0.306 360 S C -1.071 173.547 174.600 0.030 0.000 1.137 360 S CA -0.805 57.415 58.200 0.033 0.000 0.900 360 S CB 0.873 64.088 63.200 0.026 0.000 1.176 360 S HN 0.417 nan 8.310 nan 0.000 0.520 361 D N 1.276 121.687 120.400 0.018 0.000 2.371 361 D HA 0.268 4.908 4.640 -0.000 0.000 0.256 361 D C -0.931 175.374 176.300 0.009 0.000 1.193 361 D CA 0.290 54.295 54.000 0.010 0.000 0.881 361 D CB 0.650 41.449 40.800 -0.001 0.000 1.143 361 D HN 0.151 nan 8.370 nan 0.000 0.473 362 L N 3.487 124.715 121.223 0.009 0.000 2.309 362 L HA 0.260 4.600 4.340 -0.000 0.000 0.282 362 L C 0.222 177.092 176.870 -0.001 0.000 1.036 362 L CA -0.468 54.380 54.840 0.013 0.000 0.806 362 L CB 1.370 43.447 42.059 0.029 0.000 1.220 362 L HN 0.256 nan 8.230 nan 0.000 0.429 363 N N 5.282 123.984 118.700 0.005 0.000 2.448 363 N HA 0.511 5.251 4.740 -0.000 0.000 0.279 363 N C -1.632 173.887 175.510 0.014 0.000 1.025 363 N CA -0.338 52.711 53.050 -0.001 0.000 0.898 363 N CB 1.381 39.859 38.487 -0.015 0.000 1.303 363 N HN 0.539 nan 8.380 nan 0.000 0.495 364 M N 2.268 121.883 119.600 0.025 0.000 2.457 364 M HA 0.410 4.890 4.480 -0.000 0.000 0.300 364 M C -0.874 175.452 176.300 0.043 0.000 1.141 364 M CA -1.003 54.324 55.300 0.045 0.000 0.901 364 M CB 2.646 35.293 32.600 0.079 0.000 1.687 364 M HN 0.031 nan 8.290 nan 0.000 0.449 365 V N 1.388 121.325 119.914 0.039 0.000 2.513 365 V HA 0.751 4.870 4.120 -0.000 0.000 0.299 365 V C 0.235 176.356 176.094 0.046 0.000 1.035 365 V CA -0.595 61.725 62.300 0.032 0.000 0.889 365 V CB 1.815 33.647 31.823 0.014 0.000 0.988 365 V HN 0.993 nan 8.190 nan 0.000 0.440 366 G N 4.280 113.111 108.800 0.051 0.000 2.487 366 G HA2 0.688 4.648 3.960 -0.000 0.000 0.314 366 G HA3 0.688 4.648 3.960 -0.000 0.000 0.314 366 G C -0.938 173.984 174.900 0.036 0.000 1.267 366 G CA -0.406 44.728 45.100 0.057 0.000 0.937 366 G HN 0.624 nan 8.290 nan 0.000 0.481 367 I N 2.932 123.518 120.570 0.026 0.000 2.347 367 I HA 0.322 4.492 4.170 -0.000 0.000 0.283 367 I C 0.919 177.043 176.117 0.012 0.000 1.058 367 I CA -0.339 60.971 61.300 0.015 0.000 1.202 367 I CB 1.634 39.639 38.000 0.007 0.000 1.386 367 I HN 0.471 nan 8.210 nan 0.000 0.475 368 G N 5.906 114.715 108.800 0.016 0.000 2.338 368 G HA2 0.537 4.497 3.960 -0.000 0.000 0.298 368 G HA3 0.537 4.497 3.960 -0.000 0.000 0.298 368 G C -0.326 174.577 174.900 0.005 0.000 1.140 368 G CA -0.371 44.736 45.100 0.012 0.000 0.860 368 G HN 0.433 nan 8.290 nan 0.000 0.470 369 V N 0.781 120.694 119.914 -0.002 0.000 2.667 369 V HA 0.681 4.801 4.120 -0.000 0.000 0.308 369 V C 0.473 176.564 176.094 -0.004 0.000 1.048 369 V CA -0.903 61.394 62.300 -0.005 0.000 0.928 369 V CB 1.237 33.054 31.823 -0.010 0.000 1.004 369 V HN 1.032 nan 8.190 nan 0.000 0.444 370 N N 1.028 119.728 118.700 -0.001 0.000 2.816 370 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 370 N C 0.974 176.488 175.510 0.008 0.000 1.100 370 N CA 0.655 53.706 53.050 0.002 0.000 0.687 370 N CB -0.826 37.661 38.487 -0.000 0.000 1.003 370 N HN 1.272 nan 8.380 nan 0.000 0.554 371 A N 0.884 123.709 122.820 0.009 0.000 1.824 371 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 371 A C 0.811 178.403 177.584 0.013 0.000 1.209 371 A CA 1.514 53.558 52.037 0.011 0.000 0.614 371 A CB -0.466 18.540 19.000 0.010 0.000 0.852 371 A HN 0.691 nan 8.150 nan 0.000 0.447 372 E N 0.338 120.545 120.200 0.012 0.000 3.434 372 E HA -0.193 4.157 4.350 -0.000 0.000 0.248 372 E C -0.028 176.582 176.600 0.016 0.000 0.895 372 E CA 1.116 57.524 56.400 0.013 0.000 0.953 372 E CB -0.485 29.222 29.700 0.012 0.000 0.893 372 E HN 0.535 nan 8.360 nan 0.000 0.570 373 N N 1.842 120.553 118.700 0.018 0.000 2.984 373 N HA -0.190 4.550 4.740 -0.000 0.000 0.199 373 N C -0.754 174.771 175.510 0.026 0.000 0.934 373 N CA 0.741 53.804 53.050 0.022 0.000 1.043 373 N CB -1.037 37.463 38.487 0.022 0.000 1.015 373 N HN 0.596 nan 8.380 nan 0.000 0.557 374 N N 1.409 120.124 118.700 0.025 0.000 2.441 374 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 374 N C -0.983 174.541 175.510 0.023 0.000 1.242 374 N CA 0.832 53.898 53.050 0.027 0.000 0.898 374 N CB 0.517 39.018 38.487 0.024 0.000 1.100 374 N HN 0.097 nan 8.380 nan 0.000 0.443 375 E N 1.371 121.581 120.200 0.017 0.000 2.340 375 E HA 0.265 4.615 4.350 -0.000 0.000 0.273 375 E C -1.073 175.488 176.600 -0.066 0.000 0.891 375 E CA -0.731 55.667 56.400 -0.002 0.000 0.757 375 E CB 1.989 31.695 29.700 0.009 0.000 1.231 375 E HN 0.476 nan 8.360 nan 0.000 0.439 376 R N 2.227 122.669 120.500 -0.098 0.000 2.310 376 R HA 0.347 4.687 4.340 -0.000 0.000 0.324 376 R C -1.061 174.984 176.300 -0.425 0.000 0.955 376 R CA -0.374 55.562 56.100 -0.273 0.000 0.830 376 R CB 0.444 30.637 30.300 -0.179 0.000 1.154 376 R HN 0.314 nan 8.270 nan 0.000 0.458 377 N N 3.185 121.458 118.700 -0.711 0.000 2.400 377 N HA 0.313 5.053 4.740 -0.000 0.000 0.288 377 N C -1.428 173.688 175.510 -0.657 0.000 1.024 377 N CA -0.237 52.441 53.050 -0.620 0.000 0.894 377 N CB 1.053 39.108 38.487 -0.720 0.000 1.173 377 N HN 0.273 nan 8.380 nan 0.000 0.487 378 F N 1.159 120.985 119.950 -0.207 0.000 2.425 378 F HA 0.363 4.890 4.527 0.000 0.000 0.331 378 F C 0.624 176.377 175.800 -0.078 0.000 1.085 378 F CA -0.815 57.100 58.000 -0.141 0.000 1.028 378 F CB 1.118 40.015 39.000 -0.172 0.000 1.177 378 F HN 0.283 nan 8.300 nan 0.000 0.487 379 L N 2.763 124.095 121.223 0.183 0.000 2.965 379 L HA 0.535 4.875 4.340 -0.000 0.000 0.254 379 L C -0.102 176.794 176.870 0.043 0.000 1.220 379 L CA -0.053 54.848 54.840 0.103 0.000 1.023 379 L CB -1.207 40.912 42.059 0.099 0.000 1.355 379 L HN 0.624 nan 8.230 nan 0.000 0.545 380 A N -1.378 121.461 122.820 0.032 0.000 2.573 380 A HA 0.706 5.026 4.320 -0.000 0.000 0.299 380 A C -0.016 177.464 177.584 -0.173 0.000 1.060 380 A CA 0.099 52.100 52.037 -0.060 0.000 0.736 380 A CB 1.050 20.033 19.000 -0.029 0.000 1.280 380 A HN 0.488 nan 8.150 nan 0.000 0.401 381 G N 0.388 109.071 108.800 -0.195 0.000 2.384 381 G HA2 0.172 4.132 3.960 -0.000 0.000 0.668 381 G HA3 0.172 4.132 3.960 -0.000 0.000 0.668 381 G C 0.118 174.863 174.900 -0.259 0.000 1.280 381 G CA 0.248 45.168 45.100 -0.299 0.000 0.992 381 G HN 1.361 nan 8.290 nan 0.000 0.512 382 H N 0.291 119.120 119.070 -0.402 0.000 2.516 382 H HA 0.223 4.779 4.556 0.000 0.000 0.284 382 H C 0.854 175.996 175.328 -0.309 0.000 0.999 382 H CA 0.973 56.844 56.048 -0.295 0.000 1.303 382 H CB 0.389 30.021 29.762 -0.216 0.000 1.452 382 H HN 0.298 nan 8.280 nan 0.000 0.530 383 K N 1.131 121.250 120.400 -0.469 0.000 2.185 383 K HA 0.093 4.413 4.320 -0.000 0.000 0.269 383 K C -0.229 176.093 176.600 -0.464 0.000 0.987 383 K CA -0.155 55.883 56.287 -0.416 0.000 0.865 383 K CB 1.290 33.598 32.500 -0.321 0.000 1.090 383 K HN 0.244 nan 8.250 nan 0.000 0.450 384 E N -0.181 119.909 120.200 -0.183 0.000 2.868 384 E HA -0.261 4.089 4.350 -0.000 0.000 0.278 384 E C -0.425 176.181 176.600 0.009 0.000 1.009 384 E CA 0.163 56.559 56.400 -0.006 0.000 0.856 384 E CB -1.107 28.722 29.700 0.215 0.000 1.428 384 E HN 0.482 nan 8.360 nan 0.000 0.423 385 N N 0.459 119.084 118.700 -0.125 0.000 2.513 385 N HA 0.125 4.865 4.740 -0.000 0.000 0.268 385 N C 0.510 176.005 175.510 -0.026 0.000 1.180 385 N CA 0.240 53.241 53.050 -0.082 0.000 0.948 385 N CB 1.666 40.046 38.487 -0.178 0.000 1.083 385 N HN 0.016 nan 8.380 nan 0.000 0.455 386 V N 4.204 124.134 119.914 0.027 0.000 3.379 386 V HA 0.060 4.180 4.120 -0.000 0.000 0.249 386 V C 1.915 178.050 176.094 0.069 0.000 1.184 386 V CA 0.337 62.669 62.300 0.053 0.000 1.106 386 V CB -0.162 31.712 31.823 0.084 0.000 0.826 386 V HN 0.673 nan 8.190 nan 0.000 0.465 387 I N -0.035 120.571 120.570 0.060 0.000 2.700 387 I HA -0.165 4.005 4.170 -0.000 0.000 0.261 387 I C 1.912 178.063 176.117 0.056 0.000 1.219 387 I CA 1.244 62.593 61.300 0.081 0.000 1.463 387 I CB -0.508 37.466 38.000 -0.044 0.000 1.092 387 I HN 0.188 nan 8.210 nan 0.000 0.452 388 R N 0.548 121.048 120.500 0.000 0.000 2.547 388 R HA 0.047 4.387 4.340 -0.000 0.000 0.258 388 R C 1.160 177.456 176.300 -0.006 0.000 1.115 388 R CA 0.164 56.247 56.100 -0.029 0.000 1.152 388 R CB 0.163 30.398 30.300 -0.108 0.000 1.221 388 R HN 0.365 nan 8.270 nan 0.000 0.539 389 Q N -0.836 118.983 119.800 0.032 0.000 2.104 389 Q HA 0.205 4.545 4.340 -0.000 0.000 0.240 389 Q C -0.427 175.597 176.000 0.040 0.000 0.743 389 Q CA -0.113 55.707 55.803 0.029 0.000 0.920 389 Q CB 0.938 29.690 28.738 0.023 0.000 1.198 389 Q HN 0.151 nan 8.270 nan 0.000 0.465 390 I N 3.985 124.593 120.570 0.064 0.000 2.741 390 I HA -0.004 4.166 4.170 -0.000 0.000 0.288 390 I C -1.919 174.225 176.117 0.045 0.000 1.192 390 I CA -1.226 60.106 61.300 0.055 0.000 1.426 390 I CB 0.113 38.168 38.000 0.092 0.000 1.367 390 I HN 0.081 nan 8.210 nan 0.000 0.563 391 P HA 0.065 nan 4.420 nan 0.000 0.272 391 P C 0.550 177.865 177.300 0.025 0.000 1.254 391 P CA -0.373 62.740 63.100 0.020 0.000 0.795 391 P CB 0.656 32.362 31.700 0.010 0.000 1.022 392 R N 0.454 120.967 120.500 0.022 0.000 2.096 392 R HA -0.223 4.117 4.340 -0.000 0.000 0.229 392 R C 2.563 178.874 176.300 0.017 0.000 1.134 392 R CA 2.437 58.552 56.100 0.024 0.000 0.917 392 R CB -1.250 29.062 30.300 0.020 0.000 0.832 392 R HN 0.606 nan 8.270 nan 0.000 0.430 393 Q N -0.074 119.731 119.800 0.007 0.000 2.156 393 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 393 Q C 1.661 177.654 176.000 -0.011 0.000 0.995 393 Q CA 2.732 58.534 55.803 -0.001 0.000 0.877 393 Q CB -0.192 28.544 28.738 -0.005 0.000 0.920 393 Q HN 0.344 nan 8.270 nan 0.000 0.416 394 V N 0.131 120.035 119.914 -0.016 0.000 2.379 394 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 394 V C 2.357 178.412 176.094 -0.064 0.000 1.044 394 V CA 1.699 63.973 62.300 -0.044 0.000 1.036 394 V CB -0.945 30.850 31.823 -0.047 0.000 0.664 394 V HN 0.305 nan 8.190 nan 0.000 0.453 395 S N 0.024 115.717 115.700 -0.011 0.000 2.370 395 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 395 S C 1.894 176.507 174.600 0.023 0.000 1.033 395 S CA 1.770 59.992 58.200 0.037 0.000 1.011 395 S CB -0.560 62.744 63.200 0.173 0.000 0.852 395 S HN 0.636 nan 8.310 nan 0.000 0.457 396 D N 1.227 121.639 120.400 0.020 0.000 2.116 396 D HA -0.101 4.538 4.640 -0.000 0.000 0.193 396 D C 1.833 178.123 176.300 -0.017 0.000 0.998 396 D CA 1.040 55.049 54.000 0.016 0.000 0.836 396 D CB -0.196 40.610 40.800 0.010 0.000 0.951 396 D HN 0.317 nan 8.370 nan 0.000 0.449 397 L N 0.168 121.361 121.223 -0.050 0.000 2.201 397 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 397 L C 2.454 179.247 176.870 -0.129 0.000 1.105 397 L CA 0.901 55.697 54.840 -0.074 0.000 0.775 397 L CB -0.196 41.819 42.059 -0.074 0.000 0.913 397 L HN 0.028 nan 8.230 nan 0.000 0.440 398 T N -1.092 113.327 114.554 -0.226 0.000 2.837 398 T HA 0.061 4.411 4.350 -0.000 0.000 0.248 398 T C 0.244 174.676 174.700 -0.448 0.000 1.033 398 T CA 0.541 62.373 62.100 -0.447 0.000 1.150 398 T CB -0.077 68.343 68.868 -0.748 0.000 0.865 398 T HN -0.111 nan 8.240 nan 0.000 0.425 399 F N 1.677 121.622 119.950 -0.009 0.000 2.421 399 F HA 0.391 4.919 4.527 0.000 0.000 0.337 399 F C -2.015 173.780 175.800 -0.009 0.000 1.105 399 F CA -3.258 54.737 58.000 -0.009 0.000 1.049 399 F CB 0.265 39.261 39.000 -0.008 0.000 1.139 399 F HN -0.105 nan 8.300 nan 0.000 0.479 400 P HA -0.016 nan 4.420 nan 0.000 0.236 400 P C 0.484 177.828 177.300 0.073 0.000 1.333 400 P CA 0.894 64.048 63.100 0.089 0.000 0.806 400 P CB -0.440 31.305 31.700 0.074 0.000 1.619 401 G N -1.290 107.559 108.800 0.082 0.000 3.074 401 G HA2 0.448 4.408 3.960 -0.000 0.000 0.127 401 G HA3 0.448 4.408 3.960 -0.000 0.000 0.127 401 G C -1.144 173.792 174.900 0.061 0.000 1.216 401 G CA 0.293 45.429 45.100 0.060 0.000 1.390 401 G HN 0.326 nan 8.290 nan 0.000 0.676 402 S N -1.699 114.041 115.700 0.067 0.000 2.595 402 S HA 0.542 5.012 4.470 -0.000 0.000 0.270 402 S C 1.215 175.851 174.600 0.062 0.000 1.145 402 S CA 0.610 58.845 58.200 0.058 0.000 0.825 402 S CB 1.012 64.233 63.200 0.035 0.000 1.107 402 S HN 1.914 nan 8.310 nan 0.000 0.461 403 G N 1.512 110.344 108.800 0.052 0.000 2.679 403 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.222 403 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.222 403 G C 0.914 175.839 174.900 0.040 0.000 1.164 403 G CA 1.989 47.117 45.100 0.048 0.000 0.769 403 G HN 0.976 nan 8.290 nan 0.000 0.610 404 E N 0.178 120.395 120.200 0.029 0.000 2.158 404 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 404 E C 2.138 178.749 176.600 0.018 0.000 0.982 404 E CA 1.001 57.414 56.400 0.020 0.000 0.823 404 E CB -0.273 29.436 29.700 0.015 0.000 0.766 404 E HN 0.556 nan 8.360 nan 0.000 0.468 405 E N 0.464 120.677 120.200 0.022 0.000 2.482 405 E HA -0.031 4.319 4.350 -0.000 0.000 0.196 405 E C 1.434 178.038 176.600 0.007 0.000 1.047 405 E CA 0.261 56.670 56.400 0.015 0.000 0.869 405 E CB 0.355 30.067 29.700 0.019 0.000 0.836 405 E HN 0.128 nan 8.360 nan 0.000 0.520 406 V N 0.457 120.383 119.914 0.019 0.000 2.581 406 V HA -0.131 3.989 4.120 -0.000 0.000 0.240 406 V C 2.173 178.256 176.094 -0.019 0.000 1.054 406 V CA 1.164 63.462 62.300 -0.003 0.000 1.076 406 V CB 0.001 31.869 31.823 0.074 0.000 0.748 406 V HN 0.197 nan 8.190 nan 0.000 0.474 407 E N 0.787 120.992 120.200 0.007 0.000 2.219 407 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 407 E C 1.996 178.596 176.600 -0.000 0.000 0.998 407 E CA 1.844 58.248 56.400 0.005 0.000 0.818 407 E CB 0.088 29.798 29.700 0.015 0.000 0.741 407 E HN 0.869 nan 8.360 nan 0.000 0.477 408 E N 0.599 120.796 120.200 -0.005 0.000 2.021 408 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 408 E C 2.366 178.954 176.600 -0.019 0.000 0.971 408 E CA 0.472 56.868 56.400 -0.007 0.000 0.825 408 E CB -0.955 28.741 29.700 -0.007 0.000 0.788 408 E HN 0.266 nan 8.360 nan 0.000 0.460 409 L N 0.605 121.809 121.223 -0.032 0.000 2.186 409 L HA -0.287 4.053 4.340 -0.000 0.000 0.221 409 L C 2.609 179.446 176.870 -0.056 0.000 1.087 409 L CA 1.417 56.227 54.840 -0.049 0.000 0.794 409 L CB -0.321 41.696 42.059 -0.070 0.000 0.893 409 L HN 0.390 nan 8.230 nan 0.000 0.442 410 L N -0.379 120.811 121.223 -0.056 0.000 1.976 410 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 410 L C 2.333 179.199 176.870 -0.007 0.000 1.071 410 L CA 2.143 56.951 54.840 -0.054 0.000 0.746 410 L CB -0.766 41.255 42.059 -0.063 0.000 0.890 410 L HN 0.497 nan 8.230 nan 0.000 0.432 411 E N -0.779 119.441 120.200 0.033 0.000 2.437 411 E HA -0.080 4.270 4.350 -0.000 0.000 0.189 411 E C 0.499 177.107 176.600 0.013 0.000 1.054 411 E CA -0.060 56.401 56.400 0.102 0.000 0.874 411 E CB -0.231 29.636 29.700 0.277 0.000 1.011 411 E HN 0.325 nan 8.360 nan 0.000 0.474 412 N N 1.705 120.399 118.700 -0.010 0.000 2.627 412 N HA -0.078 4.662 4.740 -0.000 0.000 0.196 412 N C -0.356 175.130 175.510 -0.039 0.000 1.268 412 N CA 0.617 53.650 53.050 -0.028 0.000 0.904 412 N CB 0.128 38.598 38.487 -0.029 0.000 1.016 412 N HN 0.247 nan 8.380 nan 0.000 0.448 413 Q N 0.454 120.232 119.800 -0.037 0.000 3.147 413 Q HA 0.122 4.462 4.340 -0.000 0.000 0.224 413 Q C -0.131 175.829 176.000 -0.066 0.000 0.901 413 Q CA -0.505 55.265 55.803 -0.056 0.000 0.729 413 Q CB 0.314 29.014 28.738 -0.063 0.000 1.363 413 Q HN -0.068 nan 8.270 nan 0.000 0.467 414 K N 0.936 121.259 120.400 -0.129 0.000 2.574 414 K HA -0.002 4.318 4.320 -0.000 0.000 0.193 414 K C -0.193 176.307 176.600 -0.167 0.000 1.035 414 K CA 0.274 56.418 56.287 -0.239 0.000 0.982 414 K CB 0.387 32.767 32.500 -0.200 0.000 0.795 414 K HN 0.451 nan 8.250 nan 0.000 0.491 415 E N 1.333 121.462 120.200 -0.119 0.000 2.214 415 E HA 0.087 4.437 4.350 -0.000 0.000 0.274 415 E C 0.614 177.075 176.600 -0.233 0.000 0.977 415 E CA -0.222 56.103 56.400 -0.126 0.000 0.827 415 E CB 1.350 30.991 29.700 -0.099 0.000 1.130 415 E HN 0.142 nan 8.360 nan 0.000 0.394 416 S N 3.201 118.717 115.700 -0.306 0.000 2.557 416 S HA -0.251 4.219 4.470 -0.000 0.000 0.225 416 S C 1.194 175.070 174.600 -1.206 0.000 1.092 416 S CA 1.403 59.169 58.200 -0.724 0.000 1.310 416 S CB -0.473 62.511 63.200 -0.361 0.000 1.147 416 S HN 0.687 nan 8.310 nan 0.000 0.402 417 Y N 0.096 120.034 120.300 -0.603 0.000 2.769 417 Y HA 0.476 5.026 4.550 0.000 0.000 0.266 417 Y C 0.243 175.718 175.900 -0.709 0.000 1.091 417 Y CA -0.965 56.592 58.100 -0.905 0.000 1.272 417 Y CB 0.087 37.807 38.460 -1.233 0.000 1.469 417 Y HN 0.260 nan 8.280 nan 0.000 0.475 418 F N 0.360 120.374 119.950 0.107 0.000 2.427 418 F HA 0.662 5.189 4.527 -0.000 0.000 0.346 418 F C -0.080 175.639 175.800 -0.135 0.000 1.120 418 F CA -1.298 56.727 58.000 0.042 0.000 1.033 418 F CB 0.940 39.964 39.000 0.040 0.000 1.126 418 F HN -0.306 nan 8.300 nan 0.000 0.462 419 V N 0.650 120.420 119.914 -0.240 0.000 3.119 419 V HA 0.395 4.515 4.120 -0.000 0.000 0.309 419 V C -1.173 174.125 176.094 -1.326 0.000 1.304 419 V CA -0.742 61.045 62.300 -0.854 0.000 1.057 419 V CB 2.560 34.149 31.823 -0.390 0.000 1.150 419 V HN 0.634 nan 8.190 nan 0.000 0.474 420 D N 0.212 119.954 120.400 -1.097 0.000 2.277 420 D HA 0.413 5.053 4.640 -0.000 0.000 0.249 420 D C 0.796 177.047 176.300 -0.081 0.000 1.134 420 D CA 0.621 54.432 54.000 -0.315 0.000 0.863 420 D CB 1.727 42.630 40.800 0.173 0.000 1.143 420 D HN 0.622 nan 8.370 nan 0.000 0.458 421 G N 2.942 111.767 108.800 0.043 0.000 2.623 421 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.214 421 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.214 421 G C 0.623 175.559 174.900 0.060 0.000 1.138 421 G CA -0.133 44.999 45.100 0.054 0.000 0.794 421 G HN 0.600 nan 8.290 nan 0.000 0.535 422 Q N 1.807 121.656 119.800 0.082 0.000 3.042 422 Q HA -0.035 4.305 4.340 -0.000 0.000 0.358 422 Q C -1.976 174.050 176.000 0.044 0.000 1.064 422 Q CA -0.162 55.681 55.803 0.068 0.000 1.188 422 Q CB 0.270 29.056 28.738 0.079 0.000 0.967 422 Q HN 0.235 nan 8.270 nan 0.000 0.414 423 P HA 0.329 nan 4.420 nan 0.000 0.337 423 P C -0.663 176.650 177.300 0.023 0.000 1.340 423 P CA -0.288 62.828 63.100 0.027 0.000 0.764 423 P CB 0.526 32.242 31.700 0.027 0.000 1.718 424 R N 0.000 120.511 120.500 0.018 0.000 2.786 424 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 424 R CA 0.000 56.109 56.100 0.015 0.000 0.921 424 R CB 0.000 30.306 30.300 0.011 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535