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 3g4i_1_A DATA FIRST_RESID 248 DATA SEQUENCE FGVKTEQEDV LAKELEDVNK WGLHVFRIAE LSGNRPLTVI MHTIFQERDL DATA SEQUENCE LKTFKIPVDT LITYLMTLED HYHADVAYHN NIHAADVVQS THVLLSTPAL DATA SEQUENCE EAVFTDLEIL AAIFASAIHD VDHPGVSNQF LINTNSELAL MYNDSSVLEN DATA SEQUENCE HHLAVGFKLL QEENCDIFQN LTKKQRQSLR KMVIDIVLAT DMSKHMNLLA DATA SEQUENCE DLKTMVETKK VTSSGVLLLD NYSDRIQVLQ NMVHCADLSN PTKPLQLYRQ DATA SEQUENCE WTDRIMEEFF RQGDRERERG MEISPMCDKH NASVEKSQVG FIDYIVHPLW DATA SEQUENCE ETWADLVHPD AQDILDTLED NREWYQSTIP Q 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 248 F HA 0.000 nan 4.527 nan 0.000 0.279 248 F C 0.000 175.801 175.800 0.002 0.000 0.967 248 F CA 0.000 58.001 58.000 0.001 0.000 1.383 248 F CB 0.000 39.000 39.000 0.001 0.000 1.145 249 G N 0.959 109.871 108.800 0.186 0.000 2.218 249 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.216 249 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.216 249 G C -0.254 174.705 174.900 0.099 0.000 0.994 249 G CA -0.068 45.096 45.100 0.106 0.000 0.637 249 G HN 1.062 nan 8.290 nan 0.000 0.505 250 V N -1.500 118.489 119.914 0.124 0.000 2.628 250 V HA 0.812 4.930 4.120 -0.005 0.000 0.306 250 V C 0.399 176.528 176.094 0.060 0.000 1.045 250 V CA -1.551 60.791 62.300 0.069 0.000 0.905 250 V CB 1.574 33.418 31.823 0.035 0.000 0.997 250 V HN 0.295 nan 8.190 nan 0.000 0.436 251 K N 2.179 122.601 120.400 0.036 0.000 2.527 251 K HA 0.158 4.475 4.320 -0.005 0.000 0.278 251 K C 0.609 177.207 176.600 -0.003 0.000 0.981 251 K CA 0.396 56.698 56.287 0.025 0.000 1.009 251 K CB 0.413 32.924 32.500 0.018 0.000 0.895 251 K HN 0.934 nan 8.250 nan 0.000 0.493 252 T N 1.545 116.097 114.554 -0.002 0.000 2.795 252 T HA -0.038 4.309 4.350 -0.005 0.000 0.314 252 T C 1.272 175.955 174.700 -0.027 0.000 1.069 252 T CA -0.433 61.648 62.100 -0.031 0.000 1.071 252 T CB 0.539 69.399 68.868 -0.013 0.000 0.988 252 T HN 0.478 nan 8.240 nan 0.000 0.543 253 E N 1.286 121.463 120.200 -0.037 0.000 2.106 253 E HA -0.120 4.227 4.350 -0.005 0.000 0.192 253 E C 2.056 178.647 176.600 -0.015 0.000 0.984 253 E CA 1.078 57.462 56.400 -0.027 0.000 0.806 253 E CB -0.219 29.462 29.700 -0.032 0.000 0.750 253 E HN 0.706 nan 8.360 nan 0.000 0.458 254 Q N 0.699 120.491 119.800 -0.014 0.000 2.050 254 Q HA -0.190 4.147 4.340 -0.005 0.000 0.202 254 Q C 1.863 177.863 176.000 -0.001 0.000 0.980 254 Q CA 1.467 57.266 55.803 -0.007 0.000 0.840 254 Q CB 0.061 28.795 28.738 -0.007 0.000 0.898 254 Q HN 0.312 nan 8.270 nan 0.000 0.424 255 E N 0.218 120.419 120.200 0.001 0.000 2.118 255 E HA -0.223 4.124 4.350 -0.005 0.000 0.195 255 E C 1.590 178.196 176.600 0.010 0.000 0.992 255 E CA 1.360 57.765 56.400 0.008 0.000 0.804 255 E CB -0.041 29.667 29.700 0.013 0.000 0.741 255 E HN 0.395 nan 8.360 nan 0.000 0.458 256 D N -0.090 120.313 120.400 0.005 0.000 2.117 256 D HA -0.133 4.504 4.640 -0.005 0.000 0.198 256 D C 1.872 178.177 176.300 0.008 0.000 0.982 256 D CA 0.929 54.933 54.000 0.007 0.000 0.828 256 D CB 0.153 40.953 40.800 0.000 0.000 0.967 256 D HN -0.050 nan 8.370 nan 0.000 0.464 257 V N 0.563 120.480 119.914 0.006 0.000 2.343 257 V HA -0.186 3.931 4.120 -0.005 0.000 0.247 257 V C 2.474 178.576 176.094 0.015 0.000 1.051 257 V CA 1.428 63.734 62.300 0.010 0.000 1.036 257 V CB -0.621 31.205 31.823 0.005 0.000 0.654 257 V HN 0.308 nan 8.190 nan 0.000 0.451 258 L N 1.201 122.431 121.223 0.012 0.000 2.017 258 L HA -0.100 4.237 4.340 -0.005 0.000 0.208 258 L C 2.471 179.351 176.870 0.017 0.000 1.073 258 L CA 2.453 57.301 54.840 0.014 0.000 0.745 258 L CB -1.072 40.993 42.059 0.010 0.000 0.894 258 L HN 0.210 nan 8.230 nan 0.000 0.432 259 A N -0.626 122.205 122.820 0.018 0.000 1.908 259 A HA -0.260 4.058 4.320 -0.005 0.000 0.218 259 A C 2.348 179.943 177.584 0.018 0.000 1.181 259 A CA 2.116 54.165 52.037 0.021 0.000 0.627 259 A CB -0.560 18.454 19.000 0.023 0.000 0.818 259 A HN 0.544 nan 8.150 nan 0.000 0.445 260 K N -0.532 119.879 120.400 0.017 0.000 2.097 260 K HA -0.106 4.211 4.320 -0.005 0.000 0.205 260 K C 1.970 178.580 176.600 0.017 0.000 1.050 260 K CA 1.278 57.575 56.287 0.017 0.000 0.938 260 K CB -0.082 32.429 32.500 0.018 0.000 0.718 260 K HN 0.401 nan 8.250 nan 0.000 0.442 261 E N 0.878 121.091 120.200 0.022 0.000 2.110 261 E HA -0.143 4.204 4.350 -0.005 0.000 0.193 261 E C 1.919 178.517 176.600 -0.004 0.000 0.988 261 E CA 0.935 57.348 56.400 0.020 0.000 0.804 261 E CB -0.065 29.661 29.700 0.043 0.000 0.745 261 E HN 0.323 nan 8.360 nan 0.000 0.458 262 L N 0.918 122.142 121.223 0.003 0.000 2.456 262 L HA -0.110 4.228 4.340 -0.005 0.000 0.224 262 L C 1.940 178.812 176.870 0.003 0.000 1.148 262 L CA 0.549 55.389 54.840 -0.000 0.000 0.825 262 L CB -0.252 41.812 42.059 0.008 0.000 0.937 262 L HN 0.061 nan 8.230 nan 0.000 0.450 263 E N -0.077 120.126 120.200 0.004 0.000 2.333 263 E HA -0.181 4.166 4.350 -0.005 0.000 0.198 263 E C 0.607 177.210 176.600 0.005 0.000 1.007 263 E CA 0.703 57.108 56.400 0.009 0.000 0.845 263 E CB 0.034 29.739 29.700 0.009 0.000 0.766 263 E HN 0.452 nan 8.360 nan 0.000 0.507 264 D N 0.191 120.581 120.400 -0.017 0.000 2.336 264 D HA -0.023 4.614 4.640 -0.005 0.000 0.228 264 D C 1.417 177.717 176.300 0.002 0.000 1.120 264 D CA 0.045 54.028 54.000 -0.028 0.000 0.839 264 D CB 0.568 41.305 40.800 -0.105 0.000 0.932 264 D HN -0.014 nan 8.370 nan 0.000 0.509 265 V N 1.111 121.042 119.914 0.028 0.000 2.568 265 V HA -0.210 3.907 4.120 -0.005 0.000 0.253 265 V C 1.129 177.331 176.094 0.180 0.000 1.072 265 V CA 1.528 63.866 62.300 0.064 0.000 1.084 265 V CB -0.153 31.687 31.823 0.028 0.000 0.676 265 V HN 0.175 nan 8.190 nan 0.000 0.469 266 N N 0.215 119.013 118.700 0.162 0.000 2.322 266 N HA 0.106 4.843 4.740 -0.005 0.000 0.194 266 N C 0.102 175.677 175.510 0.107 0.000 1.126 266 N CA 0.285 53.427 53.050 0.153 0.000 0.845 266 N CB 0.182 38.735 38.487 0.110 0.000 0.976 266 N HN 0.572 nan 8.380 nan 0.000 0.475 267 K N -0.313 120.148 120.400 0.102 0.000 2.207 267 K HA 0.196 4.513 4.320 -0.005 0.000 0.255 267 K C -0.508 176.191 176.600 0.164 0.000 0.941 267 K CA -0.711 55.645 56.287 0.115 0.000 0.825 267 K CB 1.911 34.443 32.500 0.054 0.000 1.119 267 K HN 0.051 nan 8.250 nan 0.000 0.430 268 W N 2.017 123.306 121.300 -0.018 0.000 2.308 268 W HA 0.056 4.713 4.660 -0.005 0.000 0.324 268 W C 0.594 177.100 176.519 -0.022 0.000 1.387 268 W CA 1.589 58.921 57.345 -0.022 0.000 1.250 268 W CB 0.693 30.131 29.460 -0.038 0.000 1.257 268 W HN 0.991 nan 8.180 nan 0.000 0.554 269 G N 4.233 112.912 108.800 -0.201 0.000 2.130 269 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.216 269 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.216 269 G C -0.325 174.518 174.900 -0.095 0.000 0.999 269 G CA -0.207 44.832 45.100 -0.101 0.000 0.686 269 G HN 0.615 nan 8.290 nan 0.000 0.515 270 L N 1.125 122.268 121.223 -0.134 0.000 2.605 270 L HA 0.225 4.562 4.340 -0.005 0.000 0.296 270 L C 1.014 177.837 176.870 -0.078 0.000 1.255 270 L CA 0.530 55.275 54.840 -0.158 0.000 0.879 270 L CB 0.003 41.996 42.059 -0.110 0.000 1.124 270 L HN 0.378 nan 8.230 nan 0.000 0.507 271 H N 4.355 123.406 119.070 -0.031 0.000 3.195 271 H HA 0.049 4.602 4.556 -0.005 0.000 0.241 271 H C 1.148 176.440 175.328 -0.059 0.000 1.823 271 H CA -0.059 55.976 56.048 -0.022 0.000 1.466 271 H CB 0.401 30.160 29.762 -0.005 0.000 1.819 271 H HN 0.630 nan 8.280 nan 0.000 0.575 272 V N 1.943 121.836 119.914 -0.035 0.000 2.515 272 V HA -0.248 3.869 4.120 -0.005 0.000 0.250 272 V C 1.378 177.315 176.094 -0.261 0.000 1.058 272 V CA 1.682 63.867 62.300 -0.191 0.000 1.064 272 V CB -0.417 31.242 31.823 -0.273 0.000 0.675 272 V HN 0.552 nan 8.190 nan 0.000 0.461 273 F N 0.111 120.009 119.950 -0.087 0.000 2.259 273 F HA 0.030 4.554 4.527 -0.005 0.000 0.298 273 F C 2.575 178.321 175.800 -0.090 0.000 1.088 273 F CA 1.620 59.537 58.000 -0.139 0.000 1.358 273 F CB -0.566 38.297 39.000 -0.229 0.000 1.040 273 F HN 0.017 nan 8.300 nan 0.000 0.505 274 R N 0.689 121.252 120.500 0.105 0.000 2.075 274 R HA -0.133 4.204 4.340 -0.005 0.000 0.232 274 R C 2.228 178.546 176.300 0.030 0.000 1.126 274 R CA 1.447 57.578 56.100 0.051 0.000 0.963 274 R CB -0.562 29.768 30.300 0.049 0.000 0.858 274 R HN 0.280 nan 8.270 nan 0.000 0.435 275 I N 0.646 121.227 120.570 0.020 0.000 2.208 275 I HA -0.282 3.885 4.170 -0.005 0.000 0.245 275 I C 2.546 178.652 176.117 -0.019 0.000 1.097 275 I CA 1.334 62.630 61.300 -0.005 0.000 1.363 275 I CB -0.323 37.663 38.000 -0.024 0.000 1.051 275 I HN 0.237 nan 8.210 nan 0.000 0.413 276 A N 0.442 123.244 122.820 -0.030 0.000 1.883 276 A HA -0.260 4.057 4.320 -0.005 0.000 0.217 276 A C 2.206 179.786 177.584 -0.007 0.000 1.186 276 A CA 1.995 54.016 52.037 -0.027 0.000 0.624 276 A CB -0.605 18.383 19.000 -0.020 0.000 0.822 276 A HN 0.475 nan 8.150 nan 0.000 0.444 277 E N -0.260 119.943 120.200 0.006 0.000 2.047 277 E HA -0.090 4.257 4.350 -0.005 0.000 0.191 277 E C 1.942 178.539 176.600 -0.005 0.000 0.987 277 E CA 1.125 57.525 56.400 0.000 0.000 0.799 277 E CB -0.293 29.407 29.700 -0.000 0.000 0.752 277 E HN 0.603 nan 8.360 nan 0.000 0.449 278 L N 1.088 122.310 121.223 -0.002 0.000 2.191 278 L HA -0.126 4.211 4.340 -0.005 0.000 0.212 278 L C 2.371 179.238 176.870 -0.005 0.000 1.103 278 L CA 1.143 55.981 54.840 -0.003 0.000 0.769 278 L CB -0.319 41.742 42.059 0.003 0.000 0.908 278 L HN 0.163 nan 8.230 nan 0.000 0.438 279 S N -0.710 114.984 115.700 -0.009 0.000 2.575 279 S HA 0.193 4.660 4.470 -0.005 0.000 0.215 279 S C 1.346 175.937 174.600 -0.015 0.000 0.966 279 S CA 0.197 58.389 58.200 -0.013 0.000 0.911 279 S CB 0.193 63.382 63.200 -0.019 0.000 0.780 279 S HN 0.488 nan 8.310 nan 0.000 0.514 280 G N 2.076 110.869 108.800 -0.013 0.000 2.272 280 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.280 280 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.280 280 G C 0.181 175.072 174.900 -0.015 0.000 1.067 280 G CA 0.052 45.145 45.100 -0.013 0.000 0.902 280 G HN 1.002 nan 8.290 nan 0.000 0.500 281 N N -1.249 117.442 118.700 -0.016 0.000 2.740 281 N HA -0.192 4.545 4.740 -0.005 0.000 0.248 281 N C 0.817 176.310 175.510 -0.028 0.000 1.062 281 N CA 1.600 54.639 53.050 -0.019 0.000 0.704 281 N CB -0.521 37.960 38.487 -0.010 0.000 0.968 281 N HN 0.768 nan 8.380 nan 0.000 0.547 282 R N -0.320 120.159 120.500 -0.034 0.000 2.816 282 R HA 0.200 4.537 4.340 -0.005 0.000 0.382 282 R C -1.668 174.599 176.300 -0.054 0.000 1.140 282 R CA -0.863 55.211 56.100 -0.044 0.000 1.050 282 R CB 0.758 31.035 30.300 -0.039 0.000 1.396 282 R HN 0.345 nan 8.270 nan 0.000 0.583 283 P HA -0.174 nan 4.420 nan 0.000 0.217 283 P C 1.383 178.626 177.300 -0.095 0.000 1.150 283 P CA 0.786 63.836 63.100 -0.083 0.000 0.832 283 P CB 0.362 31.997 31.700 -0.109 0.000 0.787 284 L N -0.183 120.968 121.223 -0.119 0.000 2.072 284 L HA -0.051 4.286 4.340 -0.005 0.000 0.205 284 L C 2.309 179.130 176.870 -0.083 0.000 1.079 284 L CA 2.200 56.962 54.840 -0.129 0.000 0.752 284 L CB -1.665 40.284 42.059 -0.184 0.000 0.906 284 L HN -0.095 nan 8.230 nan 0.000 0.436 285 T N -0.590 113.921 114.554 -0.072 0.000 2.674 285 T HA -0.179 4.168 4.350 -0.005 0.000 0.265 285 T C 1.936 176.625 174.700 -0.020 0.000 1.039 285 T CA 2.112 64.177 62.100 -0.057 0.000 1.150 285 T CB -0.581 68.248 68.868 -0.065 0.000 0.864 285 T HN 0.402 nan 8.240 nan 0.000 0.427 286 V N 0.117 120.021 119.914 -0.017 0.000 2.358 286 V HA -0.029 4.088 4.120 -0.005 0.000 0.246 286 V C 2.255 178.369 176.094 0.033 0.000 1.047 286 V CA 1.305 63.618 62.300 0.022 0.000 1.035 286 V CB -1.011 30.815 31.823 0.005 0.000 0.658 286 V HN 0.465 nan 8.190 nan 0.000 0.452 287 I N -0.555 120.009 120.570 -0.010 0.000 2.202 287 I HA -0.164 4.003 4.170 -0.005 0.000 0.242 287 I C 2.921 179.034 176.117 -0.006 0.000 1.091 287 I CA 1.878 63.163 61.300 -0.025 0.000 1.368 287 I CB -0.324 37.642 38.000 -0.057 0.000 1.058 287 I HN 0.254 nan 8.210 nan 0.000 0.410 288 M N -0.279 119.324 119.600 0.005 0.000 2.086 288 M HA -0.262 4.215 4.480 -0.005 0.000 0.261 288 M C 2.492 178.829 176.300 0.062 0.000 1.067 288 M CA 1.938 57.262 55.300 0.039 0.000 1.116 288 M CB -1.434 31.137 32.600 -0.048 0.000 1.348 288 M HN 0.310 nan 8.290 nan 0.000 0.407 289 H N 0.339 119.374 119.070 -0.058 0.000 2.319 289 H HA -0.101 4.452 4.556 -0.005 0.000 0.299 289 H C 1.786 177.148 175.328 0.056 0.000 1.092 289 H CA 2.592 58.625 56.048 -0.025 0.000 1.302 289 H CB -0.204 29.535 29.762 -0.038 0.000 1.373 289 H HN 0.268 nan 8.280 nan 0.000 0.497 290 T N 0.604 115.138 114.554 -0.033 0.000 2.684 290 T HA -0.151 4.196 4.350 -0.005 0.000 0.267 290 T C 2.228 176.875 174.700 -0.088 0.000 1.036 290 T CA 1.780 63.830 62.100 -0.083 0.000 1.148 290 T CB -0.323 68.529 68.868 -0.028 0.000 0.863 290 T HN 0.292 nan 8.240 nan 0.000 0.436 291 I N -0.084 120.446 120.570 -0.066 0.000 2.252 291 I HA -0.120 4.047 4.170 -0.005 0.000 0.245 291 I C 2.058 178.198 176.117 0.038 0.000 1.102 291 I CA 1.219 62.441 61.300 -0.130 0.000 1.385 291 I CB -0.362 37.502 38.000 -0.226 0.000 1.064 291 I HN 0.123 nan 8.210 nan 0.000 0.414 292 F N 1.023 120.921 119.950 -0.087 0.000 2.095 292 F HA -0.262 4.262 4.527 -0.006 0.000 0.298 292 F C 2.750 178.514 175.800 -0.060 0.000 1.104 292 F CA 1.425 59.408 58.000 -0.029 0.000 1.232 292 F CB -0.753 38.251 39.000 0.006 0.000 0.987 292 F HN 0.103 nan 8.300 nan 0.000 0.475 293 Q N -0.053 119.755 119.800 0.014 0.000 2.050 293 Q HA -0.234 4.103 4.340 -0.005 0.000 0.202 293 Q C 2.234 178.223 176.000 -0.017 0.000 0.980 293 Q CA 1.683 57.451 55.803 -0.058 0.000 0.840 293 Q CB -0.666 27.955 28.738 -0.195 0.000 0.898 293 Q HN 0.408 nan 8.270 nan 0.000 0.424 294 E N 0.837 121.027 120.200 -0.017 0.000 2.085 294 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 294 E C 1.499 178.122 176.600 0.037 0.000 0.994 294 E CA 1.147 57.556 56.400 0.016 0.000 0.801 294 E CB 0.086 29.802 29.700 0.026 0.000 0.743 294 E HN 0.177 nan 8.360 nan 0.000 0.453 295 R N -0.032 120.484 120.500 0.027 0.000 2.317 295 R HA 0.042 4.379 4.340 -0.005 0.000 0.208 295 R C 0.024 176.327 176.300 0.004 0.000 0.914 295 R CA 0.624 56.740 56.100 0.027 0.000 1.060 295 R CB 0.188 30.496 30.300 0.014 0.000 1.015 295 R HN 0.090 nan 8.270 nan 0.000 0.498 296 D N 0.221 120.625 120.400 0.007 0.000 2.870 296 D HA -0.173 4.464 4.640 -0.005 0.000 0.228 296 D C 0.457 176.764 176.300 0.013 0.000 1.147 296 D CA 0.455 54.460 54.000 0.009 0.000 0.757 296 D CB -1.059 39.739 40.800 -0.004 0.000 1.091 296 D HN 0.257 nan 8.370 nan 0.000 0.429 297 L N -0.740 120.498 121.223 0.025 0.000 2.217 297 L HA -0.076 4.261 4.340 -0.005 0.000 0.211 297 L C 2.374 179.380 176.870 0.226 0.000 1.107 297 L CA 0.464 55.358 54.840 0.091 0.000 0.783 297 L CB -0.218 41.728 42.059 -0.189 0.000 0.919 297 L HN 0.182 nan 8.230 nan 0.000 0.442 298 L N -0.269 121.083 121.223 0.214 0.000 2.027 298 L HA -0.189 4.149 4.340 -0.005 0.000 0.206 298 L C 2.557 179.506 176.870 0.131 0.000 1.074 298 L CA 1.704 56.673 54.840 0.215 0.000 0.745 298 L CB -0.543 41.625 42.059 0.181 0.000 0.898 298 L HN 0.086 nan 8.230 nan 0.000 0.433 299 K N -0.940 119.501 120.400 0.068 0.000 2.025 299 K HA -0.114 4.203 4.320 -0.005 0.000 0.207 299 K C 2.112 178.687 176.600 -0.043 0.000 1.049 299 K CA 1.803 58.100 56.287 0.017 0.000 0.933 299 K CB -0.414 32.087 32.500 0.001 0.000 0.714 299 K HN 0.262 nan 8.250 nan 0.000 0.438 300 T N 0.675 115.157 114.554 -0.120 0.000 2.720 300 T HA -0.128 4.219 4.350 -0.005 0.000 0.268 300 T C 1.143 175.539 174.700 -0.507 0.000 1.037 300 T CA 1.394 63.275 62.100 -0.364 0.000 1.144 300 T CB -0.163 68.386 68.868 -0.531 0.000 0.864 300 T HN 0.088 nan 8.240 nan 0.000 0.444 301 F N 0.718 120.697 119.950 0.049 0.000 2.641 301 F HA 0.373 4.898 4.527 -0.004 0.000 0.302 301 F C 0.605 176.449 175.800 0.073 0.000 1.098 301 F CA -0.580 57.462 58.000 0.069 0.000 1.318 301 F CB 0.054 39.117 39.000 0.105 0.000 1.035 301 F HN -0.204 nan 8.300 nan 0.000 0.551 302 K N 1.140 121.628 120.400 0.146 0.000 3.278 302 K HA -0.207 4.110 4.320 -0.005 0.000 0.270 302 K C -0.401 176.274 176.600 0.125 0.000 0.955 302 K CA 0.522 56.875 56.287 0.109 0.000 0.723 302 K CB -2.143 30.405 32.500 0.081 0.000 1.382 302 K HN 0.404 nan 8.250 nan 0.000 0.461 303 I N 1.826 122.488 120.570 0.153 0.000 2.312 303 I HA 0.113 4.280 4.170 -0.005 0.000 0.291 303 I C -1.709 174.460 176.117 0.087 0.000 1.031 303 I CA -2.191 59.180 61.300 0.118 0.000 1.293 303 I CB 0.627 38.725 38.000 0.164 0.000 1.403 303 I HN -0.120 nan 8.210 nan 0.000 0.484 304 P HA -0.040 nan 4.420 nan 0.000 0.265 304 P C 0.851 178.180 177.300 0.049 0.000 1.193 304 P CA 0.001 63.128 63.100 0.046 0.000 0.765 304 P CB 1.048 32.764 31.700 0.028 0.000 0.823 305 V N 3.031 122.981 119.914 0.060 0.000 2.407 305 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 305 V C 1.678 177.786 176.094 0.024 0.000 1.055 305 V CA 2.563 64.905 62.300 0.070 0.000 1.049 305 V CB -0.832 31.048 31.823 0.095 0.000 0.662 305 V HN 0.660 nan 8.190 nan 0.000 0.455 306 D N -1.533 118.874 120.400 0.012 0.000 2.144 306 D HA -0.166 4.471 4.640 -0.005 0.000 0.200 306 D C 1.954 178.253 176.300 -0.002 0.000 0.978 306 D CA 1.787 55.784 54.000 -0.005 0.000 0.833 306 D CB -0.924 39.875 40.800 -0.001 0.000 0.961 306 D HN 0.459 nan 8.370 nan 0.000 0.470 307 T N 1.249 115.806 114.554 0.005 0.000 2.684 307 T HA -0.138 4.209 4.350 -0.005 0.000 0.267 307 T C 1.943 176.646 174.700 0.005 0.000 1.036 307 T CA 1.141 63.242 62.100 0.003 0.000 1.148 307 T CB -0.410 68.450 68.868 -0.013 0.000 0.863 307 T HN 0.073 nan 8.240 nan 0.000 0.436 308 L N 1.038 122.256 121.223 -0.010 0.000 2.017 308 L HA -0.030 4.307 4.340 -0.005 0.000 0.208 308 L C 2.085 178.945 176.870 -0.016 0.000 1.073 308 L CA 1.581 56.403 54.840 -0.030 0.000 0.745 308 L CB -0.676 41.358 42.059 -0.043 0.000 0.894 308 L HN 0.144 nan 8.230 nan 0.000 0.432 309 I N -0.615 119.933 120.570 -0.037 0.000 2.226 309 I HA -0.235 3.932 4.170 -0.005 0.000 0.245 309 I C 2.357 178.450 176.117 -0.041 0.000 1.100 309 I CA 1.583 62.840 61.300 -0.072 0.000 1.374 309 I CB -1.908 36.020 38.000 -0.120 0.000 1.057 309 I HN 0.307 nan 8.210 nan 0.000 0.413 310 T N 0.337 114.884 114.554 -0.012 0.000 2.708 310 T HA -0.236 4.111 4.350 -0.005 0.000 0.266 310 T C 1.892 176.600 174.700 0.013 0.000 1.037 310 T CA 1.494 63.595 62.100 0.001 0.000 1.146 310 T CB -0.598 68.280 68.868 0.017 0.000 0.865 310 T HN 0.307 nan 8.240 nan 0.000 0.435 311 Y N 1.865 122.131 120.300 -0.057 0.000 2.145 311 Y HA -0.092 4.454 4.550 -0.006 0.000 0.286 311 Y C 2.018 177.894 175.900 -0.040 0.000 1.145 311 Y CA 1.123 59.192 58.100 -0.052 0.000 1.148 311 Y CB -0.577 37.832 38.460 -0.085 0.000 0.981 311 Y HN 0.110 nan 8.280 nan 0.000 0.507 312 L N -0.577 120.588 121.223 -0.097 0.000 2.046 312 L HA -0.298 4.039 4.340 -0.005 0.000 0.208 312 L C 2.597 179.361 176.870 -0.177 0.000 1.077 312 L CA 1.812 56.553 54.840 -0.166 0.000 0.747 312 L CB -0.568 41.440 42.059 -0.084 0.000 0.896 312 L HN 0.327 nan 8.230 nan 0.000 0.432 313 M N -1.018 118.511 119.600 -0.118 0.000 2.117 313 M HA -0.191 4.287 4.480 -0.005 0.000 0.262 313 M C 2.325 178.581 176.300 -0.072 0.000 1.065 313 M CA 1.961 57.213 55.300 -0.080 0.000 1.114 313 M CB -0.708 31.859 32.600 -0.054 0.000 1.361 313 M HN 0.257 nan 8.290 nan 0.000 0.408 314 T N 1.337 115.826 114.554 -0.109 0.000 2.684 314 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 314 T C 1.697 176.356 174.700 -0.069 0.000 1.036 314 T CA 1.434 63.493 62.100 -0.069 0.000 1.148 314 T CB -0.418 68.380 68.868 -0.117 0.000 0.863 314 T HN 0.251 nan 8.240 nan 0.000 0.436 315 L N 1.313 122.335 121.223 -0.334 0.000 2.012 315 L HA -0.085 4.252 4.340 -0.005 0.000 0.210 315 L C 2.469 179.373 176.870 0.058 0.000 1.073 315 L CA 2.074 56.757 54.840 -0.261 0.000 0.748 315 L CB -0.682 41.098 42.059 -0.464 0.000 0.891 315 L HN 0.287 nan 8.230 nan 0.000 0.431 316 E N -0.865 119.358 120.200 0.039 0.000 2.085 316 E HA -0.262 4.085 4.350 -0.005 0.000 0.194 316 E C 1.695 178.390 176.600 0.158 0.000 0.994 316 E CA 1.482 57.953 56.400 0.119 0.000 0.801 316 E CB -0.080 29.616 29.700 -0.006 0.000 0.743 316 E HN 0.546 nan 8.360 nan 0.000 0.453 317 D N -0.573 119.884 120.400 0.095 0.000 2.263 317 D HA -0.136 4.501 4.640 -0.005 0.000 0.208 317 D C 1.030 177.320 176.300 -0.017 0.000 0.971 317 D CA 1.028 55.051 54.000 0.038 0.000 0.867 317 D CB -0.144 40.661 40.800 0.007 0.000 0.929 317 D HN 0.382 nan 8.370 nan 0.000 0.492 318 H N -1.828 117.262 119.070 0.035 0.000 2.539 318 H HA 0.144 4.697 4.556 -0.005 0.000 0.269 318 H C -0.304 175.044 175.328 0.033 0.000 0.980 318 H CA -0.100 55.959 56.048 0.018 0.000 1.152 318 H CB -0.068 29.658 29.762 -0.059 0.000 1.407 318 H HN 0.104 nan 8.280 nan 0.000 0.564 319 Y N 0.682 121.076 120.300 0.157 0.000 2.309 319 Y HA 0.117 4.666 4.550 -0.003 0.000 0.327 319 Y C 0.643 176.685 175.900 0.236 0.000 1.172 319 Y CA -0.253 57.944 58.100 0.162 0.000 1.280 319 Y CB 0.524 39.014 38.460 0.050 0.000 1.234 319 Y HN 0.240 nan 8.280 nan 0.000 0.512 320 H N 1.926 121.109 119.070 0.188 0.000 2.668 320 H HA 0.265 4.818 4.556 -0.006 0.000 0.303 320 H C 0.371 175.763 175.328 0.106 0.000 1.074 320 H CA -0.131 55.985 56.048 0.114 0.000 1.406 320 H CB 1.478 31.310 29.762 0.117 0.000 1.442 320 H HN 0.960 nan 8.280 nan 0.000 0.482 321 A N 3.350 126.263 122.820 0.156 0.000 2.067 321 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 321 A C 1.843 179.482 177.584 0.092 0.000 1.158 321 A CA 1.335 53.431 52.037 0.098 0.000 0.661 321 A CB -0.109 18.920 19.000 0.048 0.000 0.801 321 A HN 0.854 nan 8.150 nan 0.000 0.452 322 D N -0.465 119.999 120.400 0.106 0.000 2.347 322 D HA 0.014 4.651 4.640 -0.005 0.000 0.213 322 D C 0.187 176.554 176.300 0.112 0.000 0.985 322 D CA 0.270 54.325 54.000 0.091 0.000 0.879 322 D CB -0.322 40.526 40.800 0.079 0.000 0.919 322 D HN 0.164 nan 8.370 nan 0.000 0.526 323 V N 1.545 121.550 119.914 0.152 0.000 2.406 323 V HA 0.337 4.454 4.120 -0.005 0.000 0.272 323 V C 1.509 177.661 176.094 0.097 0.000 1.043 323 V CA -0.125 62.258 62.300 0.138 0.000 0.915 323 V CB 1.026 32.953 31.823 0.172 0.000 0.988 323 V HN 0.201 nan 8.190 nan 0.000 0.466 324 A N 4.184 127.047 122.820 0.071 0.000 1.930 324 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 324 A C 1.776 179.404 177.584 0.073 0.000 1.175 324 A CA 1.667 53.734 52.037 0.051 0.000 0.627 324 A CB -0.284 18.728 19.000 0.021 0.000 0.815 324 A HN 0.911 nan 8.150 nan 0.000 0.443 325 Y N -0.943 119.289 120.300 -0.114 0.000 2.447 325 Y HA 0.204 4.750 4.550 -0.005 0.000 0.286 325 Y C 0.761 176.481 175.900 -0.301 0.000 1.153 325 Y CA 0.512 58.477 58.100 -0.225 0.000 1.241 325 Y CB 0.190 38.345 38.460 -0.507 0.000 1.284 325 Y HN 0.357 nan 8.280 nan 0.000 0.520 326 H N 2.125 121.165 119.070 -0.050 0.000 2.970 326 H HA 0.186 4.740 4.556 -0.004 0.000 0.226 326 H C -0.782 174.566 175.328 0.033 0.000 1.909 326 H CA -0.128 55.830 56.048 -0.149 0.000 1.388 326 H CB -0.884 28.586 29.762 -0.487 0.000 1.773 326 H HN 0.404 nan 8.280 nan 0.000 0.559 327 N N -0.714 118.043 118.700 0.095 0.000 3.091 327 N HA 0.041 4.778 4.740 -0.005 0.000 0.329 327 N C 0.926 176.326 175.510 -0.183 0.000 1.430 327 N CA -0.991 52.136 53.050 0.128 0.000 0.755 327 N CB 0.349 38.890 38.487 0.090 0.000 1.626 327 N HN 0.125 nan 8.380 nan 0.000 0.614 328 N N 0.119 118.670 118.700 -0.249 0.000 2.289 328 N HA -0.114 4.623 4.740 -0.005 0.000 0.184 328 N C 1.169 176.469 175.510 -0.350 0.000 1.016 328 N CA 1.167 53.906 53.050 -0.519 0.000 0.872 328 N CB -0.466 37.876 38.487 -0.242 0.000 0.973 328 N HN 0.671 nan 8.380 nan 0.000 0.433 329 I N 0.392 120.862 120.570 -0.166 0.000 2.286 329 I HA -0.210 3.957 4.170 -0.005 0.000 0.245 329 I C 2.622 178.704 176.117 -0.058 0.000 1.104 329 I CA 1.277 62.514 61.300 -0.104 0.000 1.397 329 I CB -0.555 37.418 38.000 -0.044 0.000 1.072 329 I HN 0.151 nan 8.210 nan 0.000 0.417 330 H N 1.691 120.648 119.070 -0.187 0.000 2.319 330 H HA -0.143 4.410 4.556 -0.005 0.000 0.299 330 H C 2.184 177.302 175.328 -0.350 0.000 1.092 330 H CA 1.810 57.595 56.048 -0.437 0.000 1.302 330 H CB -0.116 29.254 29.762 -0.654 0.000 1.373 330 H HN 0.268 nan 8.280 nan 0.000 0.497 331 A N 1.077 123.583 122.820 -0.523 0.000 1.892 331 A HA -0.165 4.152 4.320 -0.005 0.000 0.218 331 A C 2.692 180.062 177.584 -0.357 0.000 1.188 331 A CA 2.299 54.031 52.037 -0.508 0.000 0.631 331 A CB -1.567 16.929 19.000 -0.841 0.000 0.822 331 A HN 0.663 nan 8.150 nan 0.000 0.447 332 A N -0.318 122.309 122.820 -0.322 0.000 1.940 332 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 332 A C 1.854 179.310 177.584 -0.213 0.000 1.176 332 A CA 2.289 54.193 52.037 -0.221 0.000 0.631 332 A CB -0.715 18.172 19.000 -0.190 0.000 0.814 332 A HN 0.580 nan 8.150 nan 0.000 0.446 333 D N -0.576 119.667 120.400 -0.261 0.000 2.117 333 D HA -0.109 4.528 4.640 -0.005 0.000 0.198 333 D C 1.777 177.885 176.300 -0.320 0.000 0.982 333 D CA 1.537 55.372 54.000 -0.275 0.000 0.828 333 D CB -0.093 40.529 40.800 -0.296 0.000 0.967 333 D HN 0.150 nan 8.370 nan 0.000 0.464 334 V N -0.162 119.515 119.914 -0.394 0.000 2.358 334 V HA -0.179 3.938 4.120 -0.005 0.000 0.246 334 V C 2.642 178.618 176.094 -0.197 0.000 1.047 334 V CA 1.119 63.217 62.300 -0.336 0.000 1.035 334 V CB -0.328 31.238 31.823 -0.429 0.000 0.658 334 V HN 0.139 nan 8.190 nan 0.000 0.452 335 V N -0.089 119.735 119.914 -0.150 0.000 2.255 335 V HA -0.324 3.793 4.120 -0.005 0.000 0.247 335 V C 2.542 178.629 176.094 -0.011 0.000 1.051 335 V CA 2.434 64.700 62.300 -0.056 0.000 1.018 335 V CB -0.658 31.142 31.823 -0.039 0.000 0.641 335 V HN 0.567 nan 8.190 nan 0.000 0.445 336 Q N -0.215 119.554 119.800 -0.051 0.000 2.119 336 Q HA -0.157 4.180 4.340 -0.005 0.000 0.201 336 Q C 2.378 178.404 176.000 0.043 0.000 0.972 336 Q CA 2.081 57.890 55.803 0.009 0.000 0.847 336 Q CB -0.102 28.603 28.738 -0.056 0.000 0.903 336 Q HN 0.681 nan 8.270 nan 0.000 0.433 337 S N 0.072 115.725 115.700 -0.079 0.000 2.368 337 S HA -0.095 4.372 4.470 -0.005 0.000 0.224 337 S C 1.999 176.698 174.600 0.165 0.000 1.029 337 S CA 1.569 59.737 58.200 -0.052 0.000 0.988 337 S CB -0.450 62.597 63.200 -0.256 0.000 0.838 337 S HN 0.442 nan 8.310 nan 0.000 0.462 338 T N 0.985 115.574 114.554 0.058 0.000 2.720 338 T HA -0.192 4.155 4.350 -0.005 0.000 0.268 338 T C 1.732 176.500 174.700 0.114 0.000 1.037 338 T CA 1.924 64.053 62.100 0.047 0.000 1.144 338 T CB -0.503 68.355 68.868 -0.017 0.000 0.864 338 T HN 0.600 nan 8.240 nan 0.000 0.444 339 H N 0.932 120.032 119.070 0.050 0.000 2.352 339 H HA -0.046 4.507 4.556 -0.005 0.000 0.299 339 H C 1.995 177.389 175.328 0.109 0.000 1.097 339 H CA 1.626 57.714 56.048 0.066 0.000 1.311 339 H CB -0.636 29.158 29.762 0.053 0.000 1.377 339 H HN 0.159 nan 8.280 nan 0.000 0.504 340 V N 0.708 120.641 119.914 0.032 0.000 2.295 340 V HA -0.242 3.875 4.120 -0.005 0.000 0.246 340 V C 2.778 178.931 176.094 0.098 0.000 1.049 340 V CA 1.870 64.204 62.300 0.056 0.000 1.024 340 V CB -0.699 31.330 31.823 0.344 0.000 0.648 340 V HN 0.403 nan 8.190 nan 0.000 0.447 341 L N -0.714 120.619 121.223 0.184 0.000 2.083 341 L HA -0.186 4.151 4.340 -0.005 0.000 0.209 341 L C 2.397 179.378 176.870 0.184 0.000 1.083 341 L CA 1.364 56.315 54.840 0.186 0.000 0.752 341 L CB -0.562 41.565 42.059 0.113 0.000 0.899 341 L HN 0.304 nan 8.230 nan 0.000 0.433 342 L N -0.965 120.323 121.223 0.108 0.000 2.191 342 L HA -0.168 4.169 4.340 -0.005 0.000 0.212 342 L C 2.057 178.993 176.870 0.110 0.000 1.103 342 L CA 0.866 55.776 54.840 0.116 0.000 0.769 342 L CB -0.243 41.854 42.059 0.064 0.000 0.908 342 L HN 0.157 nan 8.230 nan 0.000 0.438 343 S N -1.731 113.988 115.700 0.032 0.000 2.597 343 S HA 0.011 4.478 4.470 -0.005 0.000 0.224 343 S C 0.789 175.406 174.600 0.028 0.000 0.955 343 S CA -0.069 58.135 58.200 0.006 0.000 0.933 343 S CB -0.069 63.080 63.200 -0.085 0.000 0.788 343 S HN 0.284 nan 8.310 nan 0.000 0.488 344 T N 3.432 118.026 114.554 0.067 0.000 2.928 344 T HA 0.106 4.454 4.350 -0.005 0.000 0.305 344 T C -1.641 173.072 174.700 0.021 0.000 1.035 344 T CA -1.503 60.627 62.100 0.051 0.000 1.145 344 T CB 0.693 69.622 68.868 0.101 0.000 0.963 344 T HN 0.006 nan 8.240 nan 0.000 0.545 345 P HA -0.159 nan 4.420 nan 0.000 0.218 345 P C 1.187 178.468 177.300 -0.032 0.000 1.154 345 P CA 1.473 64.560 63.100 -0.021 0.000 0.872 345 P CB -0.020 31.660 31.700 -0.034 0.000 0.790 346 A N -1.532 121.259 122.820 -0.048 0.000 2.178 346 A HA -0.095 4.222 4.320 -0.005 0.000 0.218 346 A C 1.834 179.373 177.584 -0.076 0.000 1.157 346 A CA 1.213 53.205 52.037 -0.075 0.000 0.689 346 A CB -1.237 17.694 19.000 -0.116 0.000 0.787 346 A HN 0.206 nan 8.150 nan 0.000 0.465 347 L N -0.724 120.479 121.223 -0.033 0.000 2.906 347 L HA 0.179 4.516 4.340 -0.005 0.000 0.255 347 L C -0.065 176.796 176.870 -0.014 0.000 1.166 347 L CA -0.343 54.485 54.840 -0.020 0.000 0.977 347 L CB 0.178 42.309 42.059 0.119 0.000 1.313 347 L HN 0.273 nan 8.230 nan 0.000 0.549 348 E N 1.234 121.423 120.200 -0.017 0.000 2.480 348 E HA 0.118 4.465 4.350 -0.005 0.000 0.258 348 E C 1.140 177.721 176.600 -0.032 0.000 0.984 348 E CA 0.657 57.051 56.400 -0.009 0.000 0.930 348 E CB 0.542 30.235 29.700 -0.012 0.000 0.936 348 E HN 0.320 nan 8.360 nan 0.000 0.466 349 A N 2.386 125.198 122.820 -0.012 0.000 3.153 349 A HA -0.248 4.069 4.320 -0.005 0.000 0.265 349 A C 1.341 178.879 177.584 -0.078 0.000 1.212 349 A CA 1.096 53.117 52.037 -0.026 0.000 1.018 349 A CB -2.044 16.937 19.000 -0.030 0.000 1.130 349 A HN 0.453 nan 8.150 nan 0.000 0.873 350 V N -1.695 118.125 119.914 -0.156 0.000 2.323 350 V HA 0.051 4.168 4.120 -0.005 0.000 0.244 350 V C 1.259 177.113 176.094 -0.400 0.000 1.041 350 V CA 1.988 64.064 62.300 -0.374 0.000 1.025 350 V CB -0.437 31.002 31.823 -0.640 0.000 0.656 350 V HN 0.527 nan 8.190 nan 0.000 0.451 351 F N 0.707 120.671 119.950 0.023 0.000 2.399 351 F HA 0.471 4.995 4.527 -0.005 0.000 0.334 351 F C 0.960 176.784 175.800 0.042 0.000 1.097 351 F CA -1.007 57.014 58.000 0.035 0.000 1.076 351 F CB 0.881 39.907 39.000 0.043 0.000 1.162 351 F HN -0.010 nan 8.300 nan 0.000 0.495 352 T N -1.928 112.782 114.554 0.259 0.000 2.828 352 T HA 0.104 4.452 4.350 -0.005 0.000 0.290 352 T C 0.835 175.649 174.700 0.191 0.000 1.019 352 T CA -0.709 61.497 62.100 0.176 0.000 1.031 352 T CB 0.763 69.724 68.868 0.154 0.000 1.001 352 T HN 0.507 nan 8.240 nan 0.000 0.531 353 D N 0.020 120.523 120.400 0.171 0.000 2.149 353 D HA -0.078 4.559 4.640 -0.005 0.000 0.198 353 D C 1.879 178.399 176.300 0.368 0.000 0.990 353 D CA 0.751 54.889 54.000 0.229 0.000 0.839 353 D CB -0.224 40.653 40.800 0.128 0.000 0.948 353 D HN 0.403 nan 8.370 nan 0.000 0.460 354 L N 1.208 122.655 121.223 0.373 0.000 2.093 354 L HA -0.116 4.221 4.340 -0.005 0.000 0.208 354 L C 2.003 178.905 176.870 0.054 0.000 1.085 354 L CA 1.634 56.592 54.840 0.197 0.000 0.755 354 L CB -0.269 41.891 42.059 0.169 0.000 0.904 354 L HN -0.078 nan 8.230 nan 0.000 0.435 355 E N -0.564 119.701 120.200 0.107 0.000 2.072 355 E HA -0.214 4.133 4.350 -0.005 0.000 0.191 355 E C 2.247 178.828 176.600 -0.031 0.000 0.985 355 E CA 1.546 57.980 56.400 0.057 0.000 0.801 355 E CB -0.165 29.633 29.700 0.163 0.000 0.750 355 E HN 0.520 nan 8.360 nan 0.000 0.452 356 I N 0.697 121.281 120.570 0.023 0.000 2.179 356 I HA -0.271 3.896 4.170 -0.005 0.000 0.242 356 I C 2.419 178.524 176.117 -0.020 0.000 1.088 356 I CA 0.587 61.886 61.300 -0.003 0.000 1.357 356 I CB -0.182 37.856 38.000 0.064 0.000 1.051 356 I HN 0.156 nan 8.210 nan 0.000 0.409 357 L N 1.197 122.400 121.223 -0.033 0.000 2.012 357 L HA -0.222 4.115 4.340 -0.005 0.000 0.210 357 L C 2.570 179.439 176.870 -0.002 0.000 1.073 357 L CA 2.252 57.028 54.840 -0.106 0.000 0.748 357 L CB -0.853 41.006 42.059 -0.333 0.000 0.891 357 L HN 0.221 nan 8.230 nan 0.000 0.431 358 A N -0.425 122.377 122.820 -0.030 0.000 1.865 358 A HA -0.181 4.136 4.320 -0.005 0.000 0.217 358 A C 2.478 180.110 177.584 0.079 0.000 1.191 358 A CA 2.348 54.407 52.037 0.037 0.000 0.623 358 A CB -1.387 17.619 19.000 0.009 0.000 0.826 358 A HN 0.622 nan 8.150 nan 0.000 0.444 359 A N -0.290 122.529 122.820 -0.000 0.000 1.883 359 A HA -0.110 4.207 4.320 -0.005 0.000 0.217 359 A C 2.163 179.767 177.584 0.034 0.000 1.186 359 A CA 1.679 53.700 52.037 -0.026 0.000 0.624 359 A CB -0.634 18.294 19.000 -0.119 0.000 0.822 359 A HN 0.520 nan 8.150 nan 0.000 0.444 360 I N -2.212 118.406 120.570 0.080 0.000 2.202 360 I HA -0.183 3.984 4.170 -0.005 0.000 0.242 360 I C 2.347 178.604 176.117 0.233 0.000 1.091 360 I CA 1.434 62.821 61.300 0.144 0.000 1.368 360 I CB -0.341 37.754 38.000 0.157 0.000 1.058 360 I HN 0.424 nan 8.210 nan 0.000 0.410 361 F N 1.901 121.946 119.950 0.158 0.000 2.102 361 F HA -0.229 4.294 4.527 -0.007 0.000 0.298 361 F C 2.496 178.361 175.800 0.108 0.000 1.105 361 F CA 1.393 59.509 58.000 0.193 0.000 1.239 361 F CB -0.406 38.738 39.000 0.239 0.000 0.991 361 F HN 0.005 nan 8.300 nan 0.000 0.474 362 A N -0.427 122.447 122.820 0.090 0.000 1.892 362 A HA -0.221 4.097 4.320 -0.005 0.000 0.218 362 A C 2.379 179.946 177.584 -0.029 0.000 1.188 362 A CA 2.261 54.288 52.037 -0.017 0.000 0.631 362 A CB -1.373 17.659 19.000 0.052 0.000 0.822 362 A HN 0.450 nan 8.150 nan 0.000 0.447 363 S N -0.251 115.441 115.700 -0.014 0.000 2.370 363 S HA -0.085 4.382 4.470 -0.005 0.000 0.226 363 S C 2.297 176.947 174.600 0.083 0.000 1.033 363 S CA 1.310 59.499 58.200 -0.018 0.000 1.011 363 S CB -0.509 62.657 63.200 -0.057 0.000 0.852 363 S HN 0.832 nan 8.310 nan 0.000 0.457 364 A N 1.686 124.500 122.820 -0.010 0.000 1.902 364 A HA -0.020 4.297 4.320 -0.005 0.000 0.217 364 A C 2.072 179.639 177.584 -0.029 0.000 1.181 364 A CA 1.475 53.489 52.037 -0.039 0.000 0.623 364 A CB -0.694 18.283 19.000 -0.038 0.000 0.818 364 A HN 0.692 nan 8.150 nan 0.000 0.443 365 I N -2.899 117.568 120.570 -0.172 0.000 3.793 365 I HA 0.044 4.211 4.170 -0.005 0.000 0.315 365 I C 1.891 177.928 176.117 -0.133 0.000 1.275 365 I CA 0.744 61.922 61.300 -0.204 0.000 1.214 365 I CB -0.527 37.181 38.000 -0.487 0.000 1.018 365 I HN 0.500 nan 8.210 nan 0.000 0.439 366 H N 0.271 119.284 119.070 -0.096 0.000 2.521 366 H HA -0.044 4.509 4.556 -0.005 0.000 0.286 366 H C 0.103 175.284 175.328 -0.246 0.000 1.034 366 H CA 1.138 57.136 56.048 -0.082 0.000 1.278 366 H CB -0.118 29.623 29.762 -0.035 0.000 1.386 366 H HN 0.397 nan 8.280 nan 0.000 0.567 367 D N 1.093 120.969 120.400 -0.872 0.000 2.563 367 D HA 0.112 4.749 4.640 -0.005 0.000 0.237 367 D C -0.093 175.685 176.300 -0.870 0.000 1.282 367 D CA -0.269 53.055 54.000 -1.126 0.000 0.816 367 D CB 0.971 41.525 40.800 -0.410 0.000 1.066 367 D HN 0.111 nan 8.370 nan 0.000 0.501 368 V N 1.454 120.861 119.914 -0.844 0.000 2.673 368 V HA -0.005 4.113 4.120 -0.005 0.000 0.303 368 V C 0.705 176.558 176.094 -0.402 0.000 1.046 368 V CA 0.794 62.411 62.300 -1.139 0.000 1.126 368 V CB 0.810 32.180 31.823 -0.754 0.000 0.934 368 V HN 0.342 nan 8.190 nan 0.000 0.487 369 D N 3.044 123.225 120.400 -0.365 0.000 2.981 369 D HA -0.217 4.420 4.640 -0.005 0.000 0.223 369 D C 0.164 176.407 176.300 -0.097 0.000 1.151 369 D CA 1.233 55.220 54.000 -0.023 0.000 0.827 369 D CB -1.561 39.334 40.800 0.158 0.000 1.101 369 D HN 0.883 nan 8.370 nan 0.000 0.426 370 H N 0.095 119.024 119.070 -0.235 0.000 3.004 370 H HA 0.129 4.683 4.556 -0.003 0.000 0.316 370 H C -1.484 173.611 175.328 -0.389 0.000 1.014 370 H CA -0.297 55.688 56.048 -0.105 0.000 1.454 370 H CB 1.237 30.972 29.762 -0.046 0.000 1.472 370 H HN 0.129 nan 8.280 nan 0.000 0.571 371 P HA 0.068 nan 4.420 nan 0.000 0.245 371 P C 0.688 178.104 177.300 0.193 0.000 1.212 371 P CA 1.121 64.252 63.100 0.052 0.000 0.774 371 P CB 0.453 32.192 31.700 0.066 0.000 0.999 372 G N -0.226 108.831 108.800 0.429 0.000 2.143 372 G HA2 -0.172 3.786 3.960 -0.005 0.000 0.249 372 G HA3 -0.172 3.786 3.960 -0.005 0.000 0.249 372 G C 0.069 175.085 174.900 0.193 0.000 0.981 372 G CA 0.169 45.441 45.100 0.287 0.000 0.665 372 G HN 0.570 nan 8.290 nan 0.000 0.528 373 V N -2.126 117.884 119.914 0.159 0.000 3.074 373 V HA 0.961 5.078 4.120 -0.005 0.000 0.314 373 V C 0.587 176.739 176.094 0.098 0.000 1.117 373 V CA -0.131 62.164 62.300 -0.008 0.000 1.014 373 V CB 1.570 33.173 31.823 -0.367 0.000 1.057 373 V HN 1.385 nan 8.190 nan 0.000 0.438 374 S N 1.338 117.089 115.700 0.085 0.000 2.624 374 S HA 0.274 4.741 4.470 -0.005 0.000 0.263 374 S C 0.792 175.443 174.600 0.086 0.000 1.287 374 S CA -0.112 58.144 58.200 0.092 0.000 0.990 374 S CB 0.550 63.785 63.200 0.058 0.000 0.950 374 S HN 0.806 nan 8.310 nan 0.000 0.561 375 N N 0.827 119.553 118.700 0.043 0.000 2.094 375 N HA -0.162 4.575 4.740 -0.005 0.000 0.191 375 N C 1.720 177.261 175.510 0.052 0.000 1.023 375 N CA 1.629 54.694 53.050 0.025 0.000 0.857 375 N CB -0.730 37.763 38.487 0.010 0.000 1.013 375 N HN 0.764 nan 8.380 nan 0.000 0.426 376 Q N -0.084 119.754 119.800 0.063 0.000 2.119 376 Q HA 0.002 4.339 4.340 -0.005 0.000 0.201 376 Q C 1.824 177.869 176.000 0.075 0.000 0.972 376 Q CA 0.997 56.831 55.803 0.053 0.000 0.847 376 Q CB -0.502 28.259 28.738 0.039 0.000 0.903 376 Q HN 0.380 nan 8.270 nan 0.000 0.433 377 F N -0.161 119.780 119.950 -0.015 0.000 2.095 377 F HA -0.185 4.339 4.527 -0.005 0.000 0.298 377 F C 1.517 177.311 175.800 -0.009 0.000 1.104 377 F CA 1.384 59.379 58.000 -0.008 0.000 1.232 377 F CB -0.067 38.935 39.000 0.004 0.000 0.987 377 F HN 0.088 nan 8.300 nan 0.000 0.475 378 L N -0.345 120.982 121.223 0.173 0.000 2.093 378 L HA -0.216 4.122 4.340 -0.005 0.000 0.208 378 L C 2.377 179.232 176.870 -0.026 0.000 1.085 378 L CA 1.173 56.053 54.840 0.066 0.000 0.755 378 L CB -0.626 41.470 42.059 0.062 0.000 0.904 378 L HN 0.192 nan 8.230 nan 0.000 0.435 379 I N -0.065 120.494 120.570 -0.020 0.000 2.202 379 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 379 I C 2.087 178.161 176.117 -0.073 0.000 1.091 379 I CA 1.118 62.399 61.300 -0.033 0.000 1.368 379 I CB -0.368 37.625 38.000 -0.013 0.000 1.058 379 I HN 0.299 nan 8.210 nan 0.000 0.410 380 N N 0.308 118.942 118.700 -0.110 0.000 2.309 380 N HA -0.124 4.613 4.740 -0.005 0.000 0.182 380 N C 1.695 177.093 175.510 -0.187 0.000 1.018 380 N CA 1.793 54.758 53.050 -0.142 0.000 0.876 380 N CB -0.506 37.888 38.487 -0.155 0.000 0.972 380 N HN 0.468 nan 8.380 nan 0.000 0.434 381 T N -2.649 111.757 114.554 -0.248 0.000 3.107 381 T HA 0.112 4.459 4.350 -0.005 0.000 0.249 381 T C 0.224 174.849 174.700 -0.124 0.000 1.096 381 T CA -0.354 61.609 62.100 -0.229 0.000 1.012 381 T CB -0.067 68.602 68.868 -0.332 0.000 0.977 381 T HN -0.044 nan 8.240 nan 0.000 0.527 382 N N 2.050 120.693 118.700 -0.094 0.000 2.740 382 N HA -0.153 4.584 4.740 -0.005 0.000 0.248 382 N C 0.033 175.513 175.510 -0.049 0.000 1.062 382 N CA 0.953 53.967 53.050 -0.060 0.000 0.704 382 N CB -2.052 36.404 38.487 -0.051 0.000 0.968 382 N HN 0.925 nan 8.380 nan 0.000 0.547 383 S N -1.364 114.308 115.700 -0.047 0.000 2.573 383 S HA 0.060 4.527 4.470 -0.005 0.000 0.277 383 S C 1.383 175.962 174.600 -0.034 0.000 1.346 383 S CA -0.005 58.176 58.200 -0.031 0.000 1.034 383 S CB 1.780 64.972 63.200 -0.014 0.000 0.879 383 S HN 0.394 nan 8.310 nan 0.000 0.528 384 E N 1.514 121.693 120.200 -0.035 0.000 2.085 384 E HA -0.165 4.182 4.350 -0.005 0.000 0.194 384 E C 1.718 178.279 176.600 -0.066 0.000 0.994 384 E CA 1.176 57.547 56.400 -0.048 0.000 0.801 384 E CB -0.198 29.476 29.700 -0.042 0.000 0.743 384 E HN 0.799 nan 8.360 nan 0.000 0.453 385 L N 0.251 121.436 121.223 -0.064 0.000 2.012 385 L HA -0.217 4.120 4.340 -0.005 0.000 0.210 385 L C 2.638 179.520 176.870 0.020 0.000 1.073 385 L CA 1.301 56.110 54.840 -0.052 0.000 0.748 385 L CB -0.491 41.508 42.059 -0.100 0.000 0.891 385 L HN 0.269 nan 8.230 nan 0.000 0.431 386 A N -0.452 122.373 122.820 0.007 0.000 1.933 386 A HA -0.235 4.082 4.320 -0.005 0.000 0.218 386 A C 2.143 179.731 177.584 0.006 0.000 1.175 386 A CA 1.557 53.609 52.037 0.025 0.000 0.628 386 A CB -0.616 18.385 19.000 0.001 0.000 0.814 386 A HN 0.359 nan 8.150 nan 0.000 0.444 387 L N -1.285 119.920 121.223 -0.030 0.000 2.017 387 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 387 L C 2.444 179.263 176.870 -0.085 0.000 1.073 387 L CA 2.586 57.398 54.840 -0.047 0.000 0.745 387 L CB -0.467 41.561 42.059 -0.052 0.000 0.894 387 L HN 0.436 nan 8.230 nan 0.000 0.432 388 M N -1.182 118.323 119.600 -0.159 0.000 2.108 388 M HA -0.236 4.241 4.480 -0.005 0.000 0.261 388 M C 1.473 177.546 176.300 -0.378 0.000 1.066 388 M CA 1.887 56.986 55.300 -0.334 0.000 1.107 388 M CB -0.514 31.753 32.600 -0.555 0.000 1.356 388 M HN 0.331 nan 8.290 nan 0.000 0.406 389 Y N 0.213 120.505 120.300 -0.014 0.000 2.524 389 Y HA 0.259 4.811 4.550 0.004 0.000 0.266 389 Y C 0.354 176.249 175.900 -0.008 0.000 1.180 389 Y CA -0.622 57.474 58.100 -0.007 0.000 1.244 389 Y CB -0.111 38.342 38.460 -0.012 0.000 1.125 389 Y HN 0.289 nan 8.280 nan 0.000 0.524 390 N N 1.474 120.224 118.700 0.084 0.000 2.727 390 N HA -0.250 4.487 4.740 -0.005 0.000 0.249 390 N C -0.714 174.830 175.510 0.058 0.000 1.048 390 N CA 1.525 54.607 53.050 0.053 0.000 0.714 390 N CB -1.196 37.319 38.487 0.047 0.000 0.959 390 N HN 0.543 nan 8.380 nan 0.000 0.544 391 D N -2.355 118.082 120.400 0.061 0.000 3.070 391 D HA -0.159 4.478 4.640 -0.005 0.000 0.220 391 D C -0.703 175.621 176.300 0.040 0.000 1.176 391 D CA 1.554 55.579 54.000 0.041 0.000 0.924 391 D CB -1.391 39.422 40.800 0.021 0.000 1.124 391 D HN 0.478 nan 8.370 nan 0.000 0.411 392 S N -0.410 115.324 115.700 0.056 0.000 2.530 392 S HA 0.423 4.890 4.470 -0.005 0.000 0.322 392 S C 0.343 174.948 174.600 0.010 0.000 1.085 392 S CA -0.468 57.754 58.200 0.037 0.000 1.096 392 S CB 2.012 65.240 63.200 0.046 0.000 0.988 392 S HN 0.152 nan 8.310 nan 0.000 0.466 393 S N 1.515 117.209 115.700 -0.010 0.000 3.410 393 S HA -0.139 4.328 4.470 -0.005 0.000 0.369 393 S C 1.422 175.946 174.600 -0.127 0.000 0.961 393 S CA 0.360 58.531 58.200 -0.048 0.000 1.248 393 S CB -1.497 61.678 63.200 -0.042 0.000 0.914 393 S HN 0.631 nan 8.310 nan 0.000 0.497 394 V N 0.599 120.460 119.914 -0.088 0.000 2.231 394 V HA -0.266 3.851 4.120 -0.005 0.000 0.248 394 V C 2.254 178.197 176.094 -0.253 0.000 1.054 394 V CA 2.532 64.772 62.300 -0.101 0.000 1.015 394 V CB -0.482 31.338 31.823 -0.005 0.000 0.638 394 V HN 0.680 nan 8.190 nan 0.000 0.444 395 L N -0.567 120.502 121.223 -0.256 0.000 2.017 395 L HA -0.201 4.136 4.340 -0.005 0.000 0.208 395 L C 2.634 179.089 176.870 -0.693 0.000 1.073 395 L CA 1.631 56.184 54.840 -0.479 0.000 0.745 395 L CB -0.570 41.239 42.059 -0.416 0.000 0.894 395 L HN 0.331 nan 8.230 nan 0.000 0.432 396 E N -0.124 119.887 120.200 -0.314 0.000 2.077 396 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 396 E C 1.995 178.483 176.600 -0.186 0.000 0.989 396 E CA 0.876 57.211 56.400 -0.108 0.000 0.800 396 E CB -0.248 29.465 29.700 0.021 0.000 0.746 396 E HN 0.335 nan 8.360 nan 0.000 0.452 397 N N 0.005 118.499 118.700 -0.342 0.000 2.104 397 N HA -0.194 4.543 4.740 -0.005 0.000 0.190 397 N C 1.812 177.043 175.510 -0.464 0.000 1.024 397 N CA 1.329 54.077 53.050 -0.504 0.000 0.853 397 N CB -0.277 37.581 38.487 -1.048 0.000 1.008 397 N HN 0.273 nan 8.380 nan 0.000 0.424 398 H N 0.764 119.478 119.070 -0.592 0.000 2.357 398 H HA -0.044 4.508 4.556 -0.007 0.000 0.301 398 H C 1.836 177.075 175.328 -0.149 0.000 1.082 398 H CA 1.723 57.614 56.048 -0.262 0.000 1.342 398 H CB -0.146 29.482 29.762 -0.224 0.000 1.389 398 H HN 0.288 nan 8.280 nan 0.000 0.511 399 H N 0.098 119.060 119.070 -0.180 0.000 2.319 399 H HA -0.129 4.425 4.556 -0.003 0.000 0.299 399 H C 2.646 177.854 175.328 -0.202 0.000 1.092 399 H CA 1.516 57.425 56.048 -0.233 0.000 1.302 399 H CB -0.656 29.020 29.762 -0.143 0.000 1.373 399 H HN 0.347 nan 8.280 nan 0.000 0.497 400 L N 0.172 121.399 121.223 0.006 0.000 1.989 400 L HA -0.192 4.145 4.340 -0.005 0.000 0.211 400 L C 2.917 179.866 176.870 0.132 0.000 1.071 400 L CA 1.226 56.091 54.840 0.042 0.000 0.749 400 L CB -0.601 41.558 42.059 0.167 0.000 0.890 400 L HN 0.242 nan 8.230 nan 0.000 0.431 401 A N -0.520 122.375 122.820 0.125 0.000 1.908 401 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 401 A C 2.311 179.955 177.584 0.100 0.000 1.181 401 A CA 2.055 54.204 52.037 0.188 0.000 0.627 401 A CB -0.910 18.224 19.000 0.224 0.000 0.818 401 A HN 0.224 nan 8.150 nan 0.000 0.445 402 V N -0.146 119.715 119.914 -0.089 0.000 2.307 402 V HA -0.162 3.955 4.120 -0.005 0.000 0.245 402 V C 2.854 178.900 176.094 -0.078 0.000 1.045 402 V CA 1.933 64.147 62.300 -0.144 0.000 1.024 402 V CB -1.559 30.070 31.823 -0.323 0.000 0.651 402 V HN 0.612 nan 8.190 nan 0.000 0.449 403 G N -0.580 108.153 108.800 -0.111 0.000 2.440 403 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.218 403 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.218 403 G C 1.440 176.400 174.900 0.099 0.000 1.154 403 G CA 1.020 46.059 45.100 -0.102 0.000 0.767 403 G HN 0.452 nan 8.290 nan 0.000 0.552 404 F N 0.812 120.900 119.950 0.230 0.000 2.187 404 F HA 0.162 4.687 4.527 -0.003 0.000 0.295 404 F C 2.495 178.394 175.800 0.166 0.000 1.091 404 F CA 1.212 59.355 58.000 0.239 0.000 1.308 404 F CB -0.361 38.744 39.000 0.175 0.000 1.030 404 F HN 0.033 nan 8.300 nan 0.000 0.487 405 K N 0.960 121.527 120.400 0.280 0.000 2.103 405 K HA -0.135 4.182 4.320 -0.005 0.000 0.207 405 K C 1.836 178.517 176.600 0.135 0.000 1.048 405 K CA 1.339 57.725 56.287 0.166 0.000 0.930 405 K CB -0.619 31.941 32.500 0.100 0.000 0.716 405 K HN 0.265 nan 8.250 nan 0.000 0.444 406 L N 0.384 121.685 121.223 0.131 0.000 2.275 406 L HA -0.098 4.239 4.340 -0.005 0.000 0.215 406 L C 1.920 178.950 176.870 0.267 0.000 1.119 406 L CA 0.513 55.417 54.840 0.108 0.000 0.790 406 L CB -0.345 41.697 42.059 -0.028 0.000 0.919 406 L HN 0.191 nan 8.230 nan 0.000 0.443 407 L N -0.606 120.804 121.223 0.311 0.000 2.261 407 L HA -0.247 4.090 4.340 -0.005 0.000 0.216 407 L C 2.190 179.128 176.870 0.113 0.000 1.114 407 L CA 1.193 56.131 54.840 0.162 0.000 0.777 407 L CB -0.404 41.719 42.059 0.107 0.000 0.910 407 L HN 0.396 nan 8.230 nan 0.000 0.440 408 Q N -0.662 119.207 119.800 0.116 0.000 2.425 408 Q HA 0.050 4.387 4.340 -0.005 0.000 0.204 408 Q C 0.310 176.352 176.000 0.069 0.000 0.933 408 Q CA -0.002 55.850 55.803 0.080 0.000 0.939 408 Q CB 0.322 29.105 28.738 0.076 0.000 1.044 408 Q HN 0.517 nan 8.270 nan 0.000 0.513 409 E N 1.223 121.470 120.200 0.079 0.000 2.391 409 E HA 0.012 4.359 4.350 -0.005 0.000 0.255 409 E C -0.300 176.335 176.600 0.058 0.000 1.187 409 E CA -0.329 56.109 56.400 0.064 0.000 0.941 409 E CB 0.503 30.239 29.700 0.061 0.000 1.010 409 E HN -0.031 nan 8.360 nan 0.000 0.458 410 E N 1.553 121.781 120.200 0.046 0.000 2.493 410 E HA -0.134 4.213 4.350 -0.005 0.000 0.255 410 E C -0.322 176.301 176.600 0.037 0.000 0.999 410 E CA 0.283 56.705 56.400 0.036 0.000 0.934 410 E CB -0.146 29.572 29.700 0.029 0.000 0.940 410 E HN 0.499 nan 8.360 nan 0.000 0.473 411 N N 2.876 121.595 118.700 0.031 0.000 2.727 411 N HA -0.235 4.502 4.740 -0.005 0.000 0.249 411 N C -0.713 174.820 175.510 0.038 0.000 1.048 411 N CA 1.081 54.146 53.050 0.026 0.000 0.714 411 N CB -1.428 37.070 38.487 0.019 0.000 0.959 411 N HN 0.488 nan 8.380 nan 0.000 0.544 412 C N -1.162 118.172 119.300 0.055 0.000 3.183 412 C HA 0.251 4.708 4.460 -0.005 0.000 0.285 412 C C 0.671 175.660 174.990 -0.003 0.000 1.313 412 C CA -0.549 58.534 59.018 0.109 0.000 1.711 412 C CB -0.513 27.353 27.740 0.210 0.000 2.135 412 C HN 0.525 nan 8.230 nan 0.000 0.651 413 D N 2.064 122.435 120.400 -0.049 0.000 2.470 413 D HA 0.129 4.766 4.640 -0.005 0.000 0.226 413 D C 1.281 177.441 176.300 -0.234 0.000 1.196 413 D CA -0.186 53.736 54.000 -0.131 0.000 0.979 413 D CB -0.097 40.681 40.800 -0.037 0.000 1.059 413 D HN 0.599 nan 8.370 nan 0.000 0.515 414 I N -0.998 119.266 120.570 -0.510 0.000 2.916 414 I HA -0.032 4.135 4.170 -0.005 0.000 0.267 414 I C 0.457 176.232 176.117 -0.570 0.000 1.263 414 I CA 0.663 61.617 61.300 -0.576 0.000 1.471 414 I CB -0.320 37.223 38.000 -0.762 0.000 1.089 414 I HN 0.012 nan 8.210 nan 0.000 0.468 415 F N 2.163 122.026 119.950 -0.145 0.000 2.639 415 F HA 0.200 4.723 4.527 -0.006 0.000 0.300 415 F C 2.261 178.030 175.800 -0.051 0.000 1.109 415 F CA -0.613 57.317 58.000 -0.117 0.000 1.335 415 F CB -0.753 38.137 39.000 -0.184 0.000 1.014 415 F HN 0.229 nan 8.300 nan 0.000 0.537 416 Q N -0.198 119.639 119.800 0.062 0.000 2.226 416 Q HA -0.176 4.161 4.340 -0.005 0.000 0.204 416 Q C 0.793 176.836 176.000 0.070 0.000 0.975 416 Q CA 1.650 57.486 55.803 0.054 0.000 0.866 416 Q CB -0.344 28.407 28.738 0.023 0.000 0.915 416 Q HN 0.238 nan 8.270 nan 0.000 0.440 417 N N -0.017 118.738 118.700 0.093 0.000 2.280 417 N HA 0.153 4.890 4.740 -0.005 0.000 0.192 417 N C -0.575 175.006 175.510 0.118 0.000 1.109 417 N CA 0.007 53.114 53.050 0.094 0.000 0.855 417 N CB 0.370 38.912 38.487 0.092 0.000 0.974 417 N HN 0.133 nan 8.380 nan 0.000 0.482 418 L N 1.269 122.575 121.223 0.139 0.000 2.417 418 L HA 0.120 4.457 4.340 -0.005 0.000 0.268 418 L C 1.417 178.330 176.870 0.071 0.000 1.158 418 L CA -0.020 54.898 54.840 0.130 0.000 0.819 418 L CB 0.517 42.633 42.059 0.094 0.000 1.112 418 L HN 0.094 nan 8.230 nan 0.000 0.458 419 T N -0.909 113.681 114.554 0.060 0.000 2.802 419 T HA 0.113 4.460 4.350 -0.005 0.000 0.305 419 T C 1.151 175.854 174.700 0.006 0.000 1.053 419 T CA -0.429 61.689 62.100 0.030 0.000 1.058 419 T CB 0.676 69.560 68.868 0.027 0.000 0.988 419 T HN 0.527 nan 8.240 nan 0.000 0.539 420 K N 1.010 121.408 120.400 -0.004 0.000 2.063 420 K HA -0.093 4.225 4.320 -0.005 0.000 0.208 420 K C 2.212 178.791 176.600 -0.035 0.000 1.048 420 K CA 1.726 57.999 56.287 -0.023 0.000 0.928 420 K CB -0.440 32.048 32.500 -0.021 0.000 0.713 420 K HN 0.688 nan 8.250 nan 0.000 0.442 421 K N 0.131 120.517 120.400 -0.023 0.000 2.032 421 K HA -0.205 4.112 4.320 -0.005 0.000 0.209 421 K C 2.389 178.969 176.600 -0.033 0.000 1.048 421 K CA 2.071 58.342 56.287 -0.027 0.000 0.927 421 K CB -0.153 32.340 32.500 -0.012 0.000 0.712 421 K HN 0.323 nan 8.250 nan 0.000 0.441 422 Q N 0.102 119.892 119.800 -0.016 0.000 2.084 422 Q HA -0.143 4.194 4.340 -0.005 0.000 0.202 422 Q C 2.181 178.119 176.000 -0.104 0.000 0.978 422 Q CA 1.373 57.163 55.803 -0.022 0.000 0.844 422 Q CB -0.030 28.731 28.738 0.040 0.000 0.898 422 Q HN 0.250 nan 8.270 nan 0.000 0.426 423 R N 0.306 120.738 120.500 -0.114 0.000 2.081 423 R HA -0.132 4.205 4.340 -0.005 0.000 0.235 423 R C 2.315 178.511 176.300 -0.174 0.000 1.131 423 R CA 1.242 57.233 56.100 -0.182 0.000 0.960 423 R CB -0.118 30.106 30.300 -0.126 0.000 0.856 423 R HN 0.360 nan 8.270 nan 0.000 0.436 424 Q N -0.171 119.555 119.800 -0.123 0.000 2.084 424 Q HA -0.145 4.192 4.340 -0.005 0.000 0.202 424 Q C 2.256 178.187 176.000 -0.114 0.000 0.978 424 Q CA 1.665 57.398 55.803 -0.117 0.000 0.844 424 Q CB -0.126 28.557 28.738 -0.092 0.000 0.898 424 Q HN 0.208 nan 8.270 nan 0.000 0.426 425 S N 0.733 116.374 115.700 -0.100 0.000 2.355 425 S HA -0.147 4.320 4.470 -0.005 0.000 0.222 425 S C 1.923 176.484 174.600 -0.065 0.000 1.031 425 S CA 0.901 59.053 58.200 -0.079 0.000 0.993 425 S CB -0.226 62.946 63.200 -0.046 0.000 0.859 425 S HN 0.305 nan 8.310 nan 0.000 0.453 426 L N 2.199 123.347 121.223 -0.125 0.000 2.012 426 L HA -0.035 4.302 4.340 -0.005 0.000 0.210 426 L C 2.490 179.310 176.870 -0.083 0.000 1.073 426 L CA 2.236 56.974 54.840 -0.171 0.000 0.748 426 L CB -0.884 40.932 42.059 -0.406 0.000 0.891 426 L HN 0.318 nan 8.230 nan 0.000 0.431 427 R N -0.441 119.989 120.500 -0.115 0.000 2.083 427 R HA -0.232 4.105 4.340 -0.005 0.000 0.237 427 R C 2.509 178.827 176.300 0.030 0.000 1.137 427 R CA 2.021 58.083 56.100 -0.064 0.000 0.951 427 R CB -0.286 29.856 30.300 -0.264 0.000 0.851 427 R HN 0.421 nan 8.270 nan 0.000 0.434 428 K N 0.098 120.493 120.400 -0.008 0.000 2.026 428 K HA -0.161 4.156 4.320 -0.005 0.000 0.208 428 K C 2.149 178.831 176.600 0.138 0.000 1.048 428 K CA 1.881 58.190 56.287 0.037 0.000 0.929 428 K CB -0.052 32.427 32.500 -0.035 0.000 0.713 428 K HN 0.198 nan 8.250 nan 0.000 0.439 429 M N 0.238 119.932 119.600 0.158 0.000 2.117 429 M HA -0.178 4.299 4.480 -0.005 0.000 0.262 429 M C 2.172 178.563 176.300 0.152 0.000 1.065 429 M CA 1.353 56.768 55.300 0.193 0.000 1.114 429 M CB -0.153 32.542 32.600 0.159 0.000 1.361 429 M HN 0.013 nan 8.290 nan 0.000 0.408 430 V N 0.683 120.706 119.914 0.183 0.000 2.343 430 V HA -0.261 3.856 4.120 -0.005 0.000 0.247 430 V C 2.194 178.421 176.094 0.222 0.000 1.051 430 V CA 1.727 64.168 62.300 0.234 0.000 1.036 430 V CB -0.523 31.538 31.823 0.397 0.000 0.654 430 V HN 0.415 nan 8.190 nan 0.000 0.451 431 I N 0.068 120.791 120.570 0.255 0.000 2.179 431 I HA -0.245 3.922 4.170 -0.005 0.000 0.242 431 I C 2.301 178.498 176.117 0.133 0.000 1.088 431 I CA 1.693 63.117 61.300 0.207 0.000 1.357 431 I CB -0.506 37.599 38.000 0.174 0.000 1.051 431 I HN 0.303 nan 8.210 nan 0.000 0.409 432 D N 0.845 121.321 120.400 0.127 0.000 2.149 432 D HA -0.146 4.491 4.640 -0.005 0.000 0.198 432 D C 2.214 178.551 176.300 0.061 0.000 0.990 432 D CA 1.377 55.436 54.000 0.098 0.000 0.839 432 D CB -0.145 40.733 40.800 0.130 0.000 0.948 432 D HN 0.348 nan 8.370 nan 0.000 0.460 433 I N 0.045 120.652 120.570 0.062 0.000 2.193 433 I HA -0.199 3.968 4.170 -0.005 0.000 0.240 433 I C 2.387 178.529 176.117 0.043 0.000 1.084 433 I CA 0.560 61.879 61.300 0.031 0.000 1.365 433 I CB -0.140 37.871 38.000 0.019 0.000 1.064 433 I HN -0.122 nan 8.210 nan 0.000 0.410 434 V N 1.087 121.046 119.914 0.074 0.000 2.358 434 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 434 V C 2.358 178.508 176.094 0.093 0.000 1.047 434 V CA 1.525 63.884 62.300 0.099 0.000 1.035 434 V CB -0.518 31.372 31.823 0.112 0.000 0.658 434 V HN 0.370 nan 8.190 nan 0.000 0.452 435 L N 0.278 121.544 121.223 0.071 0.000 2.191 435 L HA -0.122 4.215 4.340 -0.005 0.000 0.212 435 L C 2.522 179.412 176.870 0.032 0.000 1.103 435 L CA 1.301 56.170 54.840 0.048 0.000 0.769 435 L CB -0.650 41.432 42.059 0.039 0.000 0.908 435 L HN 0.375 nan 8.230 nan 0.000 0.438 436 A N -0.304 122.527 122.820 0.018 0.000 2.167 436 A HA -0.108 4.209 4.320 -0.005 0.000 0.214 436 A C 2.258 179.815 177.584 -0.045 0.000 1.151 436 A CA 1.405 53.423 52.037 -0.032 0.000 0.735 436 A CB -0.655 18.313 19.000 -0.053 0.000 0.802 436 A HN 0.494 nan 8.150 nan 0.000 0.467 437 T N -2.308 112.276 114.554 0.049 0.000 3.118 437 T HA -0.018 4.329 4.350 -0.005 0.000 0.260 437 T C 0.547 175.347 174.700 0.165 0.000 1.139 437 T CA 0.416 62.601 62.100 0.141 0.000 1.085 437 T CB -0.452 68.541 68.868 0.207 0.000 0.934 437 T HN 0.311 nan 8.240 nan 0.000 0.518 438 D N 1.221 121.685 120.400 0.106 0.000 2.434 438 D HA 0.025 4.662 4.640 -0.005 0.000 0.252 438 D C 1.139 177.504 176.300 0.110 0.000 1.185 438 D CA -0.271 53.792 54.000 0.104 0.000 0.886 438 D CB 0.714 41.550 40.800 0.060 0.000 1.148 438 D HN -0.011 nan 8.370 nan 0.000 0.483 439 M N 2.652 122.343 119.600 0.152 0.000 2.460 439 M HA -0.139 4.339 4.480 -0.005 0.000 0.263 439 M C 1.977 178.368 176.300 0.152 0.000 1.071 439 M CA 0.685 56.095 55.300 0.183 0.000 1.096 439 M CB -1.059 31.648 32.600 0.178 0.000 1.408 439 M HN 0.540 nan 8.290 nan 0.000 0.463 440 S N -0.207 115.555 115.700 0.104 0.000 2.474 440 S HA -0.079 4.388 4.470 -0.005 0.000 0.235 440 S C 1.483 176.127 174.600 0.072 0.000 0.997 440 S CA 0.723 58.974 58.200 0.083 0.000 0.949 440 S CB -0.113 63.121 63.200 0.057 0.000 0.766 440 S HN 0.311 nan 8.310 nan 0.000 0.517 441 K N 0.431 120.864 120.400 0.056 0.000 2.374 441 K HA 0.159 4.476 4.320 -0.005 0.000 0.196 441 K C 1.383 177.974 176.600 -0.014 0.000 1.023 441 K CA 0.489 56.780 56.287 0.008 0.000 1.103 441 K CB -0.486 31.994 32.500 -0.032 0.000 0.848 441 K HN 0.694 nan 8.250 nan 0.000 0.528 442 H N 1.552 120.598 119.070 -0.039 0.000 2.319 442 H HA -0.022 4.531 4.556 -0.005 0.000 0.299 442 H C 1.836 177.178 175.328 0.025 0.000 1.092 442 H CA 1.918 57.953 56.048 -0.020 0.000 1.302 442 H CB 0.218 30.074 29.762 0.158 0.000 1.373 442 H HN -0.106 nan 8.280 nan 0.000 0.497 443 M N 0.386 119.955 119.600 -0.052 0.000 2.086 443 M HA -0.150 4.327 4.480 -0.005 0.000 0.261 443 M C 1.927 178.161 176.300 -0.109 0.000 1.067 443 M CA 1.103 56.344 55.300 -0.099 0.000 1.116 443 M CB -0.900 31.734 32.600 0.057 0.000 1.348 443 M HN 0.387 nan 8.290 nan 0.000 0.407 444 N N 0.799 119.461 118.700 -0.063 0.000 2.104 444 N HA -0.136 4.601 4.740 -0.005 0.000 0.190 444 N C 1.776 177.235 175.510 -0.084 0.000 1.024 444 N CA 1.030 54.047 53.050 -0.055 0.000 0.853 444 N CB -0.552 37.917 38.487 -0.030 0.000 1.008 444 N HN 0.177 nan 8.380 nan 0.000 0.424 445 L N 0.819 121.967 121.223 -0.125 0.000 2.012 445 L HA -0.097 4.240 4.340 -0.005 0.000 0.210 445 L C 2.100 178.894 176.870 -0.126 0.000 1.073 445 L CA 1.169 55.928 54.840 -0.136 0.000 0.748 445 L CB -0.799 41.133 42.059 -0.213 0.000 0.891 445 L HN 0.130 nan 8.230 nan 0.000 0.431 446 L N -0.588 120.513 121.223 -0.204 0.000 2.056 446 L HA -0.075 4.263 4.340 -0.005 0.000 0.207 446 L C 2.523 179.343 176.870 -0.085 0.000 1.078 446 L CA 2.000 56.743 54.840 -0.162 0.000 0.749 446 L CB -1.205 40.685 42.059 -0.281 0.000 0.901 446 L HN 0.261 nan 8.230 nan 0.000 0.433 447 A N -0.406 122.367 122.820 -0.079 0.000 1.873 447 A HA -0.276 4.041 4.320 -0.005 0.000 0.218 447 A C 1.987 179.552 177.584 -0.032 0.000 1.193 447 A CA 2.227 54.239 52.037 -0.041 0.000 0.629 447 A CB -1.004 17.977 19.000 -0.032 0.000 0.826 447 A HN 0.564 nan 8.150 nan 0.000 0.447 448 D N -0.699 119.680 120.400 -0.036 0.000 2.178 448 D HA -0.082 4.555 4.640 -0.005 0.000 0.202 448 D C 1.793 178.080 176.300 -0.021 0.000 0.974 448 D CA 1.006 54.991 54.000 -0.026 0.000 0.841 448 D CB -0.427 40.358 40.800 -0.026 0.000 0.953 448 D HN 0.345 nan 8.370 nan 0.000 0.478 449 L N 1.256 122.467 121.223 -0.020 0.000 2.046 449 L HA -0.147 4.190 4.340 -0.005 0.000 0.208 449 L C 1.942 178.802 176.870 -0.016 0.000 1.077 449 L CA 1.728 56.565 54.840 -0.005 0.000 0.747 449 L CB -0.237 41.835 42.059 0.022 0.000 0.896 449 L HN -0.153 nan 8.230 nan 0.000 0.432 450 K N -1.316 119.073 120.400 -0.018 0.000 2.032 450 K HA -0.156 4.162 4.320 -0.005 0.000 0.209 450 K C 1.898 178.484 176.600 -0.023 0.000 1.048 450 K CA 2.003 58.279 56.287 -0.018 0.000 0.927 450 K CB -0.506 31.986 32.500 -0.013 0.000 0.712 450 K HN 0.373 nan 8.250 nan 0.000 0.441 451 T N 1.756 116.297 114.554 -0.021 0.000 2.759 451 T HA -0.206 4.142 4.350 -0.005 0.000 0.269 451 T C 1.760 176.444 174.700 -0.026 0.000 1.042 451 T CA 1.607 63.695 62.100 -0.021 0.000 1.140 451 T CB -0.139 68.719 68.868 -0.017 0.000 0.864 451 T HN 0.270 nan 8.240 nan 0.000 0.455 452 M N 0.856 120.439 119.600 -0.029 0.000 2.086 452 M HA -0.097 4.381 4.480 -0.005 0.000 0.261 452 M C 2.130 178.400 176.300 -0.050 0.000 1.067 452 M CA 1.479 56.757 55.300 -0.037 0.000 1.116 452 M CB -0.279 32.299 32.600 -0.036 0.000 1.348 452 M HN 0.061 nan 8.290 nan 0.000 0.407 453 V N 0.827 120.709 119.914 -0.054 0.000 2.343 453 V HA -0.277 3.840 4.120 -0.005 0.000 0.247 453 V C 2.044 178.105 176.094 -0.055 0.000 1.051 453 V CA 2.229 64.490 62.300 -0.065 0.000 1.036 453 V CB -0.988 30.797 31.823 -0.064 0.000 0.654 453 V HN 0.547 nan 8.190 nan 0.000 0.451 454 E N 0.437 120.612 120.200 -0.042 0.000 2.085 454 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 454 E C 2.085 178.663 176.600 -0.037 0.000 0.994 454 E CA 1.896 58.274 56.400 -0.036 0.000 0.801 454 E CB -0.236 29.448 29.700 -0.027 0.000 0.743 454 E HN 0.788 nan 8.360 nan 0.000 0.453 455 T N -1.174 113.358 114.554 -0.037 0.000 3.122 455 T HA 0.096 4.443 4.350 -0.005 0.000 0.250 455 T C 0.515 175.189 174.700 -0.044 0.000 1.067 455 T CA -0.444 61.635 62.100 -0.036 0.000 0.966 455 T CB -0.003 68.846 68.868 -0.030 0.000 1.002 455 T HN -0.093 nan 8.240 nan 0.000 0.542 456 K N 2.003 122.371 120.400 -0.053 0.000 2.511 456 K HA -0.046 4.271 4.320 -0.005 0.000 0.277 456 K C -0.171 176.393 176.600 -0.059 0.000 1.025 456 K CA 0.467 56.715 56.287 -0.065 0.000 1.112 456 K CB 0.248 32.702 32.500 -0.076 0.000 0.859 456 K HN 0.379 nan 8.250 nan 0.000 0.485 457 K N 3.561 123.924 120.400 -0.062 0.000 2.318 457 K HA 0.464 4.781 4.320 -0.005 0.000 0.249 457 K C -1.413 175.148 176.600 -0.064 0.000 0.942 457 K CA -0.965 55.288 56.287 -0.056 0.000 0.808 457 K CB 1.658 34.128 32.500 -0.049 0.000 1.189 457 K HN 0.441 nan 8.250 nan 0.000 0.428 458 V N -0.719 119.161 119.914 -0.057 0.000 2.971 458 V HA 0.578 4.695 4.120 -0.005 0.000 0.309 458 V C -0.584 175.480 176.094 -0.050 0.000 1.130 458 V CA -0.797 61.468 62.300 -0.060 0.000 0.964 458 V CB 1.429 33.218 31.823 -0.057 0.000 1.029 458 V HN 0.883 nan 8.190 nan 0.000 0.427 459 T N 0.311 114.834 114.554 -0.052 0.000 2.743 459 T HA 0.449 4.796 4.350 -0.005 0.000 0.293 459 T C 0.394 175.072 174.700 -0.038 0.000 0.945 459 T CA 0.446 62.520 62.100 -0.044 0.000 1.030 459 T CB 0.773 69.612 68.868 -0.047 0.000 0.912 459 T HN 1.722 nan 8.240 nan 0.000 0.483 460 S N 4.026 119.707 115.700 -0.031 0.000 2.953 460 S HA 0.029 4.497 4.470 -0.005 0.000 0.348 460 S C 0.502 175.086 174.600 -0.026 0.000 1.215 460 S CA 0.768 58.952 58.200 -0.027 0.000 1.019 460 S CB -1.329 61.858 63.200 -0.022 0.000 0.726 460 S HN 1.626 nan 8.310 nan 0.000 0.503 461 S N 2.263 117.949 115.700 -0.025 0.000 3.877 461 S HA -0.106 4.361 4.470 -0.005 0.000 0.520 461 S C 0.304 174.885 174.600 -0.032 0.000 0.778 461 S CA 0.185 58.370 58.200 -0.025 0.000 1.362 461 S CB -1.866 61.320 63.200 -0.023 0.000 0.850 461 S HN 1.428 nan 8.310 nan 0.000 0.695 462 G N 1.227 110.007 108.800 -0.033 0.000 2.916 462 G HA2 0.419 4.377 3.960 -0.005 0.000 0.280 462 G HA3 0.419 4.377 3.960 -0.005 0.000 0.280 462 G C 0.224 175.093 174.900 -0.052 0.000 0.758 462 G CA -0.280 44.796 45.100 -0.040 0.000 1.993 462 G HN 0.607 nan 8.290 nan 0.000 0.564 463 V N 2.454 122.333 119.914 -0.059 0.000 2.834 463 V HA 0.167 4.285 4.120 -0.005 0.000 0.301 463 V C 0.795 176.834 176.094 -0.092 0.000 1.066 463 V CA -0.818 61.437 62.300 -0.075 0.000 1.052 463 V CB 1.591 33.369 31.823 -0.075 0.000 1.021 463 V HN 0.569 nan 8.190 nan 0.000 0.480 464 L N 3.781 124.934 121.223 -0.116 0.000 2.483 464 L HA 0.204 4.541 4.340 -0.005 0.000 0.276 464 L C -0.332 176.457 176.870 -0.134 0.000 1.213 464 L CA 0.558 55.320 54.840 -0.130 0.000 0.843 464 L CB 0.418 42.382 42.059 -0.159 0.000 1.107 464 L HN 0.595 nan 8.230 nan 0.000 0.487 465 L N 5.681 126.836 121.223 -0.114 0.000 2.305 465 L HA 0.552 4.889 4.340 -0.005 0.000 0.284 465 L C -1.312 175.497 176.870 -0.103 0.000 1.013 465 L CA 0.014 54.792 54.840 -0.103 0.000 0.819 465 L CB 0.846 42.860 42.059 -0.075 0.000 1.227 465 L HN 0.508 nan 8.230 nan 0.000 0.417 466 L N 5.211 126.364 121.223 -0.117 0.000 2.406 466 L HA 0.465 4.802 4.340 -0.005 0.000 0.270 466 L C -0.118 176.715 176.870 -0.062 0.000 0.982 466 L CA -0.426 54.358 54.840 -0.093 0.000 0.843 466 L CB 1.722 43.705 42.059 -0.127 0.000 1.225 466 L HN 0.582 nan 8.230 nan 0.000 0.412 467 D N 1.215 121.595 120.400 -0.033 0.000 2.355 467 D HA 0.028 4.665 4.640 -0.005 0.000 0.206 467 D C 0.083 176.390 176.300 0.013 0.000 1.010 467 D CA 0.526 54.517 54.000 -0.014 0.000 0.875 467 D CB 0.621 41.413 40.800 -0.013 0.000 0.966 467 D HN 0.667 nan 8.370 nan 0.000 0.512 468 N N -1.567 117.148 118.700 0.025 0.000 2.455 468 N HA 0.069 4.806 4.740 -0.005 0.000 0.278 468 N C 0.268 175.836 175.510 0.097 0.000 1.291 468 N CA -0.872 52.218 53.050 0.066 0.000 0.780 468 N CB 1.021 39.542 38.487 0.058 0.000 1.520 468 N HN -0.286 nan 8.380 nan 0.000 0.486 469 Y N 0.726 121.042 120.300 0.028 0.000 2.165 469 Y HA -0.198 4.349 4.550 -0.005 0.000 0.286 469 Y C 2.463 178.390 175.900 0.045 0.000 1.155 469 Y CA 2.290 60.415 58.100 0.041 0.000 1.164 469 Y CB -0.487 37.992 38.460 0.032 0.000 0.978 469 Y HN 0.705 nan 8.280 nan 0.000 0.513 470 S N -0.236 115.489 115.700 0.042 0.000 2.370 470 S HA -0.216 4.251 4.470 -0.005 0.000 0.226 470 S C 1.704 176.250 174.600 -0.091 0.000 1.033 470 S CA 1.962 60.140 58.200 -0.037 0.000 1.011 470 S CB -0.494 62.730 63.200 0.039 0.000 0.852 470 S HN 0.622 nan 8.310 nan 0.000 0.457 471 D N 0.518 120.889 120.400 -0.049 0.000 2.123 471 D HA 0.017 4.654 4.640 -0.005 0.000 0.200 471 D C 2.348 178.630 176.300 -0.029 0.000 0.976 471 D CA 0.856 54.835 54.000 -0.036 0.000 0.831 471 D CB -0.260 40.526 40.800 -0.024 0.000 0.974 471 D HN 0.408 nan 8.370 nan 0.000 0.469 472 R N 0.005 120.483 120.500 -0.037 0.000 2.073 472 R HA -0.070 4.267 4.340 -0.005 0.000 0.234 472 R C 2.213 178.513 176.300 0.000 0.000 1.134 472 R CA 0.686 56.827 56.100 0.069 0.000 0.952 472 R CB -0.336 30.021 30.300 0.095 0.000 0.850 472 R HN 0.127 nan 8.270 nan 0.000 0.433 473 I N 1.246 121.639 120.570 -0.295 0.000 2.439 473 I HA -0.220 3.947 4.170 -0.005 0.000 0.251 473 I C 2.380 178.407 176.117 -0.150 0.000 1.139 473 I CA 1.406 62.501 61.300 -0.342 0.000 1.438 473 I CB -0.315 37.236 38.000 -0.748 0.000 1.085 473 I HN 0.169 nan 8.210 nan 0.000 0.427 474 Q N -0.242 119.492 119.800 -0.111 0.000 2.096 474 Q HA -0.189 4.148 4.340 -0.005 0.000 0.204 474 Q C 2.188 178.205 176.000 0.029 0.000 0.982 474 Q CA 2.347 58.127 55.803 -0.038 0.000 0.850 474 Q CB -0.012 28.707 28.738 -0.031 0.000 0.901 474 Q HN 0.426 nan 8.270 nan 0.000 0.422 475 V N 0.895 120.859 119.914 0.083 0.000 2.358 475 V HA -0.259 3.858 4.120 -0.005 0.000 0.246 475 V C 2.289 178.494 176.094 0.185 0.000 1.047 475 V CA 1.367 63.792 62.300 0.207 0.000 1.035 475 V CB -0.450 31.546 31.823 0.288 0.000 0.658 475 V HN 0.384 nan 8.190 nan 0.000 0.452 476 L N -0.624 120.624 121.223 0.041 0.000 2.056 476 L HA -0.220 4.117 4.340 -0.005 0.000 0.207 476 L C 2.695 179.524 176.870 -0.068 0.000 1.078 476 L CA 1.587 56.368 54.840 -0.098 0.000 0.749 476 L CB -0.581 41.356 42.059 -0.203 0.000 0.901 476 L HN 0.367 nan 8.230 nan 0.000 0.433 477 Q N -0.222 119.553 119.800 -0.043 0.000 2.050 477 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 477 Q C 2.054 178.037 176.000 -0.029 0.000 0.980 477 Q CA 1.502 57.281 55.803 -0.039 0.000 0.840 477 Q CB -0.155 28.558 28.738 -0.041 0.000 0.898 477 Q HN 0.498 nan 8.270 nan 0.000 0.424 478 N N 0.352 119.054 118.700 0.003 0.000 2.244 478 N HA -0.135 4.602 4.740 -0.005 0.000 0.183 478 N C 1.736 177.119 175.510 -0.211 0.000 1.016 478 N CA 0.908 53.961 53.050 0.005 0.000 0.866 478 N CB -0.118 38.439 38.487 0.116 0.000 0.980 478 N HN 0.292 nan 8.380 nan 0.000 0.430 479 M N 0.834 120.281 119.600 -0.255 0.000 2.080 479 M HA -0.145 4.332 4.480 -0.005 0.000 0.260 479 M C 1.802 177.854 176.300 -0.413 0.000 1.068 479 M CA 1.469 56.418 55.300 -0.585 0.000 1.109 479 M CB 0.032 32.480 32.600 -0.253 0.000 1.342 479 M HN -0.134 nan 8.290 nan 0.000 0.405 480 V N -0.319 119.460 119.914 -0.224 0.000 2.427 480 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 480 V C 2.321 178.319 176.094 -0.160 0.000 1.051 480 V CA 2.205 64.393 62.300 -0.187 0.000 1.048 480 V CB -1.257 30.478 31.823 -0.146 0.000 0.666 480 V HN 0.602 nan 8.190 nan 0.000 0.456 481 H N -0.326 118.616 119.070 -0.214 0.000 2.353 481 H HA -0.181 4.373 4.556 -0.005 0.000 0.300 481 H C 2.251 177.458 175.328 -0.202 0.000 1.090 481 H CA 2.213 58.172 56.048 -0.150 0.000 1.327 481 H CB -0.580 29.128 29.762 -0.091 0.000 1.383 481 H HN 0.402 nan 8.280 nan 0.000 0.508 482 C N 0.382 119.403 119.300 -0.464 0.000 2.429 482 C HA -0.044 4.413 4.460 -0.005 0.000 0.277 482 C C 3.113 177.971 174.990 -0.220 0.000 1.262 482 C CA 1.033 59.616 59.018 -0.725 0.000 1.733 482 C CB -1.376 25.474 27.740 -1.483 0.000 2.010 482 C HN 0.788 nan 8.230 nan 0.000 0.483 483 A N 0.309 123.023 122.820 -0.176 0.000 1.902 483 A HA -0.244 4.073 4.320 -0.005 0.000 0.217 483 A C 1.888 179.421 177.584 -0.086 0.000 1.181 483 A CA 2.323 54.336 52.037 -0.039 0.000 0.623 483 A CB -0.748 18.180 19.000 -0.120 0.000 0.818 483 A HN 0.548 nan 8.150 nan 0.000 0.443 484 D N -0.333 119.988 120.400 -0.132 0.000 2.178 484 D HA -0.071 4.566 4.640 -0.005 0.000 0.201 484 D C 1.109 177.448 176.300 0.066 0.000 0.980 484 D CA 0.897 54.877 54.000 -0.034 0.000 0.842 484 D CB -0.116 40.675 40.800 -0.014 0.000 0.948 484 D HN 0.400 nan 8.370 nan 0.000 0.472 485 L N 0.340 121.563 121.223 0.001 0.000 2.984 485 L HA 0.199 4.537 4.340 -0.005 0.000 0.246 485 L C 1.360 178.364 176.870 0.224 0.000 1.268 485 L CA -0.046 54.843 54.840 0.081 0.000 1.054 485 L CB 0.255 42.268 42.059 -0.078 0.000 1.393 485 L HN -0.007 nan 8.230 nan 0.000 0.532 486 S N -3.031 112.778 115.700 0.182 0.000 2.524 486 S HA -0.015 4.452 4.470 -0.005 0.000 0.216 486 S C 1.231 175.804 174.600 -0.045 0.000 0.987 486 S CA -0.061 58.269 58.200 0.215 0.000 0.909 486 S CB -0.230 63.122 63.200 0.253 0.000 0.781 486 S HN 0.508 nan 8.310 nan 0.000 0.521 487 N N 3.068 121.714 118.700 -0.090 0.000 2.061 487 N HA -0.074 4.663 4.740 -0.005 0.000 0.193 487 N C -1.305 174.037 175.510 -0.281 0.000 1.030 487 N CA 1.588 54.586 53.050 -0.086 0.000 0.856 487 N CB -0.964 37.563 38.487 0.066 0.000 1.023 487 N HN 0.434 nan 8.380 nan 0.000 0.424 488 P HA -0.068 nan 4.420 nan 0.000 0.230 488 P C 1.033 177.997 177.300 -0.560 0.000 1.158 488 P CA 1.158 63.531 63.100 -1.211 0.000 0.769 488 P CB -0.042 31.235 31.700 -0.704 0.000 0.807 489 T N -4.948 109.399 114.554 -0.345 0.000 3.107 489 T HA 0.128 4.475 4.350 -0.005 0.000 0.249 489 T C 0.857 175.587 174.700 0.049 0.000 1.096 489 T CA -0.011 61.954 62.100 -0.225 0.000 1.012 489 T CB -0.293 68.283 68.868 -0.487 0.000 0.977 489 T HN -0.153 nan 8.240 nan 0.000 0.527 490 K N 2.110 122.510 120.400 -0.000 0.000 2.090 490 K HA 0.448 4.765 4.320 -0.005 0.000 0.250 490 K C -2.790 173.869 176.600 0.098 0.000 1.004 490 K CA -2.844 53.468 56.287 0.042 0.000 0.919 490 K CB 0.178 32.684 32.500 0.010 0.000 1.045 490 K HN 0.039 nan 8.250 nan 0.000 0.471 491 P HA -0.089 nan 4.420 nan 0.000 0.263 491 P C 0.944 178.297 177.300 0.088 0.000 1.175 491 P CA -0.017 63.130 63.100 0.079 0.000 0.761 491 P CB 0.360 32.102 31.700 0.069 0.000 0.794 492 L N 4.311 125.546 121.223 0.020 0.000 2.051 492 L HA -0.279 4.058 4.340 -0.005 0.000 0.214 492 L C 2.157 178.964 176.870 -0.106 0.000 1.076 492 L CA 2.041 56.842 54.840 -0.064 0.000 0.758 492 L CB -1.074 40.776 42.059 -0.348 0.000 0.890 492 L HN 0.416 nan 8.230 nan 0.000 0.433 493 Q N -1.126 118.610 119.800 -0.107 0.000 2.152 493 Q HA -0.228 4.109 4.340 -0.005 0.000 0.206 493 Q C 2.264 178.226 176.000 -0.063 0.000 0.985 493 Q CA 2.041 57.776 55.803 -0.114 0.000 0.863 493 Q CB -0.257 28.424 28.738 -0.095 0.000 0.904 493 Q HN 0.545 nan 8.270 nan 0.000 0.422 494 L N -1.095 120.157 121.223 0.049 0.000 2.068 494 L HA -0.157 4.180 4.340 -0.005 0.000 0.204 494 L C 2.339 179.354 176.870 0.241 0.000 1.076 494 L CA 0.782 55.700 54.840 0.130 0.000 0.753 494 L CB -0.487 41.706 42.059 0.223 0.000 0.910 494 L HN 0.291 nan 8.230 nan 0.000 0.439 495 Y N 1.335 121.742 120.300 0.177 0.000 2.128 495 Y HA -0.230 4.317 4.550 -0.005 0.000 0.284 495 Y C 2.724 178.759 175.900 0.226 0.000 1.154 495 Y CA 1.420 59.694 58.100 0.289 0.000 1.149 495 Y CB -0.381 38.207 38.460 0.212 0.000 0.976 495 Y HN 0.030 nan 8.280 nan 0.000 0.505 496 R N 0.183 120.687 120.500 0.007 0.000 2.096 496 R HA -0.178 4.159 4.340 -0.005 0.000 0.235 496 R C 2.221 178.463 176.300 -0.097 0.000 1.127 496 R CA 1.604 57.631 56.100 -0.122 0.000 0.968 496 R CB -0.428 29.741 30.300 -0.217 0.000 0.861 496 R HN 0.581 nan 8.270 nan 0.000 0.440 497 Q N -0.853 118.835 119.800 -0.186 0.000 2.084 497 Q HA -0.190 4.147 4.340 -0.005 0.000 0.202 497 Q C 1.966 177.824 176.000 -0.236 0.000 0.978 497 Q CA 1.698 57.259 55.803 -0.404 0.000 0.844 497 Q CB -0.168 28.042 28.738 -0.880 0.000 0.898 497 Q HN 0.451 nan 8.270 nan 0.000 0.426 498 W N 0.270 121.655 121.300 0.140 0.000 2.381 498 W HA -0.155 4.502 4.660 -0.005 0.000 0.301 498 W C 2.494 179.087 176.519 0.123 0.000 1.205 498 W CA 1.051 58.543 57.345 0.245 0.000 1.285 498 W CB -0.392 29.289 29.460 0.367 0.000 1.133 498 W HN 0.087 nan 8.180 nan 0.000 0.521 499 T N 0.228 114.952 114.554 0.283 0.000 2.684 499 T HA -0.233 4.114 4.350 -0.005 0.000 0.267 499 T C 1.032 175.695 174.700 -0.062 0.000 1.036 499 T CA 1.888 64.017 62.100 0.049 0.000 1.148 499 T CB -0.626 68.239 68.868 -0.005 0.000 0.863 499 T HN 0.030 nan 8.240 nan 0.000 0.436 500 D N 0.728 121.099 120.400 -0.048 0.000 2.123 500 D HA -0.060 4.577 4.640 -0.005 0.000 0.196 500 D C 2.400 178.636 176.300 -0.107 0.000 0.992 500 D CA 1.025 54.972 54.000 -0.089 0.000 0.833 500 D CB -0.237 40.503 40.800 -0.101 0.000 0.954 500 D HN 0.330 nan 8.370 nan 0.000 0.455 501 R N -0.305 120.168 120.500 -0.045 0.000 2.066 501 R HA -0.060 4.277 4.340 -0.005 0.000 0.232 501 R C 2.266 178.515 176.300 -0.086 0.000 1.131 501 R CA 0.581 56.683 56.100 0.003 0.000 0.955 501 R CB -0.334 30.063 30.300 0.162 0.000 0.851 501 R HN 0.133 nan 8.270 nan 0.000 0.432 502 I N 0.562 121.012 120.570 -0.200 0.000 2.315 502 I HA -0.210 3.957 4.170 -0.005 0.000 0.248 502 I C 1.809 177.430 176.117 -0.826 0.000 1.117 502 I CA 1.433 62.307 61.300 -0.709 0.000 1.404 502 I CB -0.021 37.284 38.000 -1.159 0.000 1.071 502 I HN 0.117 nan 8.210 nan 0.000 0.419 503 M N -0.325 118.905 119.600 -0.615 0.000 2.175 503 M HA -0.191 4.286 4.480 -0.005 0.000 0.264 503 M C 2.194 178.079 176.300 -0.692 0.000 1.063 503 M CA 1.424 56.263 55.300 -0.770 0.000 1.119 503 M CB -1.521 30.661 32.600 -0.698 0.000 1.377 503 M HN 0.364 nan 8.290 nan 0.000 0.415 504 E N 0.449 120.452 120.200 -0.329 0.000 2.058 504 E HA -0.260 4.088 4.350 -0.005 0.000 0.194 504 E C 1.993 178.561 176.600 -0.053 0.000 0.997 504 E CA 1.732 58.066 56.400 -0.110 0.000 0.801 504 E CB -0.020 29.649 29.700 -0.051 0.000 0.746 504 E HN 0.593 nan 8.360 nan 0.000 0.450 505 E N -0.792 119.349 120.200 -0.099 0.000 2.051 505 E HA -0.188 4.159 4.350 -0.005 0.000 0.192 505 E C 1.917 178.594 176.600 0.128 0.000 0.991 505 E CA 1.109 57.508 56.400 -0.000 0.000 0.799 505 E CB -0.117 29.563 29.700 -0.033 0.000 0.748 505 E HN 0.248 nan 8.360 nan 0.000 0.449 506 F N 0.119 119.979 119.950 -0.151 0.000 2.102 506 F HA -0.162 4.362 4.527 -0.005 0.000 0.298 506 F C 2.154 177.974 175.800 0.033 0.000 1.105 506 F CA 0.856 58.785 58.000 -0.118 0.000 1.239 506 F CB -0.972 37.887 39.000 -0.234 0.000 0.991 506 F HN 0.123 nan 8.300 nan 0.000 0.474 507 F N 0.233 120.266 119.950 0.138 0.000 2.171 507 F HA -0.112 4.412 4.527 -0.005 0.000 0.300 507 F C 2.545 178.348 175.800 0.005 0.000 1.090 507 F CA 0.902 58.922 58.000 0.032 0.000 1.293 507 F CB -1.378 37.619 39.000 -0.005 0.000 1.013 507 F HN -0.054 nan 8.300 nan 0.000 0.486 508 R N 0.427 121.049 120.500 0.202 0.000 2.073 508 R HA -0.219 4.118 4.340 -0.005 0.000 0.234 508 R C 2.307 178.630 176.300 0.039 0.000 1.134 508 R CA 1.752 57.910 56.100 0.097 0.000 0.952 508 R CB -0.405 29.937 30.300 0.070 0.000 0.850 508 R HN 0.367 nan 8.270 nan 0.000 0.433 509 Q N -0.672 119.139 119.800 0.019 0.000 2.084 509 Q HA -0.131 4.206 4.340 -0.005 0.000 0.202 509 Q C 1.884 177.876 176.000 -0.013 0.000 0.978 509 Q CA 1.904 57.645 55.803 -0.103 0.000 0.844 509 Q CB -0.331 28.331 28.738 -0.127 0.000 0.898 509 Q HN 0.507 nan 8.270 nan 0.000 0.426 510 G N 0.517 109.353 108.800 0.060 0.000 2.440 510 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.218 510 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.218 510 G C 0.923 175.858 174.900 0.058 0.000 1.154 510 G CA 1.064 46.206 45.100 0.069 0.000 0.767 510 G HN 0.391 nan 8.290 nan 0.000 0.552 511 D N 0.376 120.804 120.400 0.047 0.000 2.144 511 D HA -0.043 4.595 4.640 -0.005 0.000 0.199 511 D C 2.718 179.058 176.300 0.067 0.000 0.984 511 D CA 0.631 54.655 54.000 0.040 0.000 0.834 511 D CB -0.182 40.636 40.800 0.031 0.000 0.955 511 D HN 0.285 nan 8.370 nan 0.000 0.465 512 R N 0.508 121.051 120.500 0.073 0.000 2.073 512 R HA -0.032 4.305 4.340 -0.005 0.000 0.229 512 R C 2.241 178.671 176.300 0.217 0.000 1.120 512 R CA 0.859 57.036 56.100 0.130 0.000 0.967 512 R CB -0.103 30.249 30.300 0.087 0.000 0.862 512 R HN 0.278 nan 8.270 nan 0.000 0.436 513 E N 0.344 120.688 120.200 0.240 0.000 2.058 513 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 513 E C 2.103 178.776 176.600 0.122 0.000 0.997 513 E CA 1.183 57.718 56.400 0.226 0.000 0.801 513 E CB -0.058 29.761 29.700 0.199 0.000 0.746 513 E HN 0.180 nan 8.360 nan 0.000 0.450 514 R N 1.066 121.623 120.500 0.095 0.000 2.080 514 R HA -0.205 4.132 4.340 -0.005 0.000 0.236 514 R C 2.383 178.722 176.300 0.065 0.000 1.137 514 R CA 2.010 58.152 56.100 0.071 0.000 0.943 514 R CB -0.152 30.188 30.300 0.068 0.000 0.846 514 R HN 0.288 nan 8.270 nan 0.000 0.431 515 E N -0.154 120.089 120.200 0.072 0.000 2.265 515 E HA -0.220 4.127 4.350 -0.005 0.000 0.196 515 E C 1.597 178.231 176.600 0.057 0.000 0.996 515 E CA 1.047 57.484 56.400 0.061 0.000 0.832 515 E CB -0.080 29.658 29.700 0.063 0.000 0.756 515 E HN 0.323 nan 8.360 nan 0.000 0.491 516 R N -0.181 120.360 120.500 0.069 0.000 2.297 516 R HA 0.119 4.456 4.340 -0.005 0.000 0.197 516 R C 1.117 177.432 176.300 0.026 0.000 0.943 516 R CA 0.501 56.630 56.100 0.048 0.000 1.038 516 R CB 0.413 30.746 30.300 0.054 0.000 0.957 516 R HN 0.392 nan 8.270 nan 0.000 0.484 517 G N 1.102 109.921 108.800 0.031 0.000 2.143 517 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.248 517 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.248 517 G C 0.128 175.036 174.900 0.014 0.000 0.991 517 G CA 0.198 45.310 45.100 0.020 0.000 0.689 517 G HN 0.161 nan 8.290 nan 0.000 0.522 518 M N 0.496 120.110 119.600 0.023 0.000 2.291 518 M HA 0.447 4.924 4.480 -0.005 0.000 0.324 518 M C 0.430 176.747 176.300 0.029 0.000 1.148 518 M CA -0.654 54.655 55.300 0.015 0.000 1.104 518 M CB 0.538 33.146 32.600 0.014 0.000 1.483 518 M HN -0.023 nan 8.290 nan 0.000 0.467 519 E N 1.878 122.090 120.200 0.020 0.000 2.384 519 E HA 0.199 4.547 4.350 -0.005 0.000 0.266 519 E C -0.600 176.022 176.600 0.037 0.000 1.012 519 E CA 0.126 56.540 56.400 0.023 0.000 0.901 519 E CB 0.344 30.051 29.700 0.012 0.000 0.967 519 E HN 0.487 nan 8.360 nan 0.000 0.435 520 I N 2.237 122.828 120.570 0.036 0.000 2.471 520 I HA -0.028 4.140 4.170 -0.005 0.000 0.286 520 I C 0.847 176.974 176.117 0.017 0.000 1.079 520 I CA -0.015 61.308 61.300 0.040 0.000 1.398 520 I CB 0.507 38.530 38.000 0.038 0.000 1.403 520 I HN 0.207 nan 8.210 nan 0.000 0.530 521 S N 7.403 123.108 115.700 0.007 0.000 2.576 521 S HA 0.120 4.587 4.470 -0.005 0.000 0.272 521 S C -2.132 172.423 174.600 -0.074 0.000 1.352 521 S CA -0.776 57.400 58.200 -0.040 0.000 1.021 521 S CB 0.084 63.237 63.200 -0.078 0.000 0.887 521 S HN 0.416 nan 8.310 nan 0.000 0.542 522 P HA 0.091 nan 4.420 nan 0.000 0.262 522 P C 0.313 177.524 177.300 -0.150 0.000 1.182 522 P CA 0.597 63.642 63.100 -0.092 0.000 0.761 522 P CB 0.044 31.690 31.700 -0.089 0.000 0.795 523 M N -0.197 119.374 119.600 -0.050 0.000 2.961 523 M HA -0.236 4.242 4.480 -0.005 0.000 0.198 523 M C 0.283 176.658 176.300 0.124 0.000 0.610 523 M CA 0.796 56.108 55.300 0.021 0.000 0.755 523 M CB -2.681 29.906 32.600 -0.021 0.000 2.707 523 M HN 0.317 nan 8.290 nan 0.000 0.299 524 C N 0.560 119.899 119.300 0.064 0.000 2.791 524 C HA 0.204 4.661 4.460 -0.005 0.000 0.270 524 C C 0.894 176.034 174.990 0.249 0.000 1.257 524 C CA -0.218 58.913 59.018 0.189 0.000 1.699 524 C CB -0.672 27.076 27.740 0.014 0.000 1.904 524 C HN 0.404 nan 8.230 nan 0.000 0.603 525 D N 1.557 122.047 120.400 0.151 0.000 2.396 525 D HA 0.093 4.730 4.640 -0.005 0.000 0.225 525 D C 1.280 177.398 176.300 -0.303 0.000 1.121 525 D CA -0.048 53.929 54.000 -0.038 0.000 0.853 525 D CB 0.743 41.542 40.800 -0.002 0.000 1.043 525 D HN 0.479 nan 8.370 nan 0.000 0.500 526 K N 3.129 123.067 120.400 -0.770 0.000 2.283 526 K HA -0.132 4.185 4.320 -0.005 0.000 0.202 526 K C 0.585 176.759 176.600 -0.710 0.000 1.048 526 K CA 0.948 56.414 56.287 -1.369 0.000 0.948 526 K CB 0.005 31.681 32.500 -1.374 0.000 0.742 526 K HN 0.395 nan 8.250 nan 0.000 0.458 527 H N 0.588 119.495 119.070 -0.271 0.000 2.548 527 H HA 0.196 4.749 4.556 -0.005 0.000 0.265 527 H C 0.060 175.332 175.328 -0.094 0.000 0.969 527 H CA 0.243 56.202 56.048 -0.149 0.000 1.155 527 H CB 0.366 30.068 29.762 -0.101 0.000 1.394 527 H HN 0.275 nan 8.280 nan 0.000 0.570 528 N N 0.598 119.297 118.700 -0.001 0.000 2.651 528 N HA 0.300 5.037 4.740 -0.005 0.000 0.277 528 N C -0.887 174.642 175.510 0.033 0.000 1.787 528 N CA 0.019 53.083 53.050 0.023 0.000 0.818 528 N CB 1.546 40.053 38.487 0.033 0.000 1.316 528 N HN 0.075 nan 8.380 nan 0.000 0.503 529 A N 0.083 122.926 122.820 0.038 0.000 2.325 529 A HA 0.741 5.059 4.320 -0.005 0.000 0.333 529 A C 0.023 177.668 177.584 0.100 0.000 1.155 529 A CA -0.421 51.687 52.037 0.119 0.000 0.814 529 A CB 1.003 20.150 19.000 0.245 0.000 1.206 529 A HN 0.088 nan 8.150 nan 0.000 0.482 530 S N 1.671 117.431 115.700 0.101 0.000 2.158 530 S HA 0.227 4.694 4.470 -0.005 0.000 0.160 530 S C 0.981 175.627 174.600 0.076 0.000 1.693 530 S CA -0.498 57.748 58.200 0.078 0.000 1.251 530 S CB 0.757 63.991 63.200 0.057 0.000 1.153 530 S HN 0.518 nan 8.310 nan 0.000 0.439 531 V N 2.179 122.150 119.914 0.094 0.000 2.287 531 V HA -0.230 3.888 4.120 -0.005 0.000 0.248 531 V C 2.186 178.293 176.094 0.022 0.000 1.053 531 V CA 2.041 64.380 62.300 0.065 0.000 1.027 531 V CB -0.459 31.423 31.823 0.099 0.000 0.646 531 V HN 0.565 nan 8.190 nan 0.000 0.447 532 E N 0.098 120.349 120.200 0.086 0.000 2.031 532 E HA -0.198 4.149 4.350 -0.005 0.000 0.193 532 E C 2.242 178.877 176.600 0.058 0.000 0.994 532 E CA 1.243 57.719 56.400 0.127 0.000 0.800 532 E CB -0.317 29.474 29.700 0.151 0.000 0.752 532 E HN 0.505 nan 8.360 nan 0.000 0.447 533 K N 0.299 120.734 120.400 0.059 0.000 2.074 533 K HA -0.117 4.200 4.320 -0.005 0.000 0.209 533 K C 2.366 179.004 176.600 0.063 0.000 1.048 533 K CA 1.492 57.816 56.287 0.062 0.000 0.926 533 K CB -0.181 32.352 32.500 0.056 0.000 0.713 533 K HN -0.020 nan 8.250 nan 0.000 0.444 534 S N 0.715 116.440 115.700 0.042 0.000 2.383 534 S HA -0.114 4.353 4.470 -0.005 0.000 0.227 534 S C 1.849 176.490 174.600 0.067 0.000 1.026 534 S CA 0.968 59.196 58.200 0.047 0.000 0.981 534 S CB -0.061 63.154 63.200 0.024 0.000 0.818 534 S HN 0.260 nan 8.310 nan 0.000 0.472 535 Q N 0.722 120.499 119.800 -0.038 0.000 2.079 535 Q HA 0.010 4.347 4.340 -0.005 0.000 0.200 535 Q C 2.427 178.496 176.000 0.116 0.000 0.974 535 Q CA 0.916 56.694 55.803 -0.042 0.000 0.840 535 Q CB -0.865 27.475 28.738 -0.664 0.000 0.898 535 Q HN 0.415 nan 8.270 nan 0.000 0.430 536 V N 0.529 120.501 119.914 0.098 0.000 2.343 536 V HA -0.205 3.913 4.120 -0.005 0.000 0.247 536 V C 2.299 178.513 176.094 0.199 0.000 1.051 536 V CA 1.993 64.388 62.300 0.158 0.000 1.036 536 V CB -1.181 30.727 31.823 0.143 0.000 0.654 536 V HN 0.444 nan 8.190 nan 0.000 0.451 537 G N -0.872 108.066 108.800 0.229 0.000 2.421 537 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.216 537 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.216 537 G C 1.533 176.677 174.900 0.407 0.000 1.171 537 G CA 0.925 46.228 45.100 0.339 0.000 0.775 537 G HN 0.441 nan 8.290 nan 0.000 0.543 538 F N 1.698 121.737 119.950 0.149 0.000 2.091 538 F HA -0.085 4.439 4.527 -0.005 0.000 0.299 538 F C 2.453 178.345 175.800 0.154 0.000 1.103 538 F CA 1.098 59.175 58.000 0.128 0.000 1.228 538 F CB -0.451 38.595 39.000 0.077 0.000 0.984 538 F HN 0.128 nan 8.300 nan 0.000 0.477 539 I N -0.015 120.580 120.570 0.042 0.000 2.202 539 I HA -0.290 3.877 4.170 -0.005 0.000 0.242 539 I C 2.068 178.203 176.117 0.029 0.000 1.091 539 I CA 1.646 62.913 61.300 -0.055 0.000 1.368 539 I CB -0.598 37.441 38.000 0.065 0.000 1.058 539 I HN 0.040 nan 8.210 nan 0.000 0.410 540 D N -0.064 120.373 120.400 0.062 0.000 2.144 540 D HA -0.171 4.466 4.640 -0.005 0.000 0.200 540 D C 1.903 178.104 176.300 -0.166 0.000 0.978 540 D CA 1.646 55.601 54.000 -0.075 0.000 0.833 540 D CB -0.132 40.577 40.800 -0.152 0.000 0.961 540 D HN 0.399 nan 8.370 nan 0.000 0.470 541 Y N -0.718 119.630 120.300 0.080 0.000 2.509 541 Y HA 0.271 4.818 4.550 -0.005 0.000 0.270 541 Y C 2.027 177.991 175.900 0.107 0.000 1.103 541 Y CA 0.197 58.357 58.100 0.100 0.000 1.278 541 Y CB 0.584 39.109 38.460 0.108 0.000 1.087 541 Y HN -0.102 nan 8.280 nan 0.000 0.542 542 I N -2.667 117.995 120.570 0.153 0.000 3.650 542 I HA -0.045 4.122 4.170 -0.005 0.000 0.261 542 I C 1.608 177.700 176.117 -0.042 0.000 1.154 542 I CA 0.261 61.579 61.300 0.030 0.000 1.418 542 I CB -0.022 37.940 38.000 -0.063 0.000 1.539 542 I HN -0.251 nan 8.210 nan 0.000 0.449 543 V N 0.829 120.606 119.914 -0.228 0.000 2.346 543 V HA -0.209 3.908 4.120 -0.005 0.000 0.244 543 V C 2.419 178.581 176.094 0.114 0.000 1.037 543 V CA 1.846 64.061 62.300 -0.141 0.000 1.029 543 V CB -0.879 30.708 31.823 -0.392 0.000 0.663 543 V HN 0.472 nan 8.190 nan 0.000 0.454 544 H N 1.156 120.236 119.070 0.016 0.000 2.326 544 H HA -0.078 4.475 4.556 -0.005 0.000 0.301 544 H C -0.090 175.304 175.328 0.111 0.000 1.081 544 H CA 2.099 58.193 56.048 0.077 0.000 1.334 544 H CB -0.916 28.860 29.762 0.023 0.000 1.385 544 H HN 0.309 nan 8.280 nan 0.000 0.504 545 P HA -0.164 nan 4.420 nan 0.000 0.216 545 P C 1.986 179.335 177.300 0.081 0.000 1.153 545 P CA 0.932 64.111 63.100 0.131 0.000 0.858 545 P CB -0.191 31.601 31.700 0.153 0.000 0.789 546 L N -1.626 119.659 121.223 0.104 0.000 1.994 546 L HA -0.088 4.249 4.340 -0.005 0.000 0.208 546 L C 2.179 179.031 176.870 -0.030 0.000 1.071 546 L CA 1.847 56.707 54.840 0.033 0.000 0.745 546 L CB -1.506 40.562 42.059 0.015 0.000 0.892 546 L HN -0.050 nan 8.230 nan 0.000 0.431 547 W N 0.234 121.507 121.300 -0.044 0.000 2.388 547 W HA -0.120 4.538 4.660 -0.004 0.000 0.294 547 W C 2.689 179.175 176.519 -0.055 0.000 1.212 547 W CA 1.432 58.752 57.345 -0.041 0.000 1.271 547 W CB -0.128 29.262 29.460 -0.118 0.000 1.126 547 W HN 0.297 nan 8.180 nan 0.000 0.535 548 E N -0.339 119.862 120.200 0.000 0.000 2.085 548 E HA -0.214 4.133 4.350 -0.005 0.000 0.194 548 E C 1.825 178.447 176.600 0.036 0.000 0.994 548 E CA 2.013 58.376 56.400 -0.062 0.000 0.801 548 E CB -0.112 29.475 29.700 -0.188 0.000 0.743 548 E HN 0.123 nan 8.360 nan 0.000 0.453 549 T N 0.675 115.256 114.554 0.045 0.000 2.777 549 T HA -0.170 4.177 4.350 -0.005 0.000 0.266 549 T C 1.239 175.971 174.700 0.054 0.000 1.040 549 T CA 1.054 63.177 62.100 0.039 0.000 1.141 549 T CB -0.437 68.450 68.868 0.032 0.000 0.868 549 T HN 0.434 nan 8.240 nan 0.000 0.444 550 W N 2.175 123.421 121.300 -0.091 0.000 2.355 550 W HA -0.133 4.524 4.660 -0.005 0.000 0.309 550 W C 2.516 179.023 176.519 -0.020 0.000 1.206 550 W CA 1.298 58.578 57.345 -0.109 0.000 1.284 550 W CB -0.544 28.749 29.460 -0.279 0.000 1.145 550 W HN 0.302 nan 8.180 nan 0.000 0.502 551 A N 0.820 123.734 122.820 0.156 0.000 1.940 551 A HA -0.265 4.052 4.320 -0.005 0.000 0.219 551 A C 1.633 179.221 177.584 0.006 0.000 1.176 551 A CA 2.281 54.367 52.037 0.083 0.000 0.631 551 A CB -1.052 18.035 19.000 0.145 0.000 0.814 551 A HN 0.271 nan 8.150 nan 0.000 0.446 552 D N -0.569 119.828 120.400 -0.005 0.000 2.117 552 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 552 D C 1.829 178.069 176.300 -0.099 0.000 0.987 552 D CA 1.218 55.202 54.000 -0.028 0.000 0.829 552 D CB -0.445 40.330 40.800 -0.043 0.000 0.961 552 D HN 0.352 nan 8.370 nan 0.000 0.460 553 L N 0.644 121.739 121.223 -0.213 0.000 2.042 553 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 553 L C 1.770 178.439 176.870 -0.336 0.000 1.076 553 L CA 1.375 56.027 54.840 -0.315 0.000 0.749 553 L CB -0.099 41.657 42.059 -0.505 0.000 0.893 553 L HN 0.084 nan 8.230 nan 0.000 0.432 554 V N -3.454 116.220 119.914 -0.400 0.000 3.177 554 V HA 0.193 4.310 4.120 -0.005 0.000 0.342 554 V C 0.955 176.965 176.094 -0.140 0.000 1.379 554 V CA -0.681 61.437 62.300 -0.304 0.000 1.191 554 V CB -1.412 30.169 31.823 -0.403 0.000 1.167 554 V HN 0.368 nan 8.190 nan 0.000 0.471 555 H N 4.149 123.125 119.070 -0.158 0.000 3.140 555 H HA 0.106 4.659 4.556 -0.005 0.000 0.316 555 H C -1.674 173.607 175.328 -0.079 0.000 0.986 555 H CA 0.109 56.099 56.048 -0.096 0.000 1.397 555 H CB 1.853 31.567 29.762 -0.079 0.000 1.377 555 H HN 0.357 nan 8.280 nan 0.000 0.585 556 P HA 0.086 nan 4.420 nan 0.000 0.263 556 P C 0.278 177.395 177.300 -0.305 0.000 1.448 556 P CA -0.173 62.486 63.100 -0.735 0.000 0.983 556 P CB 0.405 31.697 31.700 -0.680 0.000 1.481 557 D N 1.716 122.002 120.400 -0.190 0.000 2.158 557 D HA -0.144 4.493 4.640 -0.005 0.000 0.197 557 D C 1.618 177.862 176.300 -0.093 0.000 0.995 557 D CA 1.609 55.541 54.000 -0.113 0.000 0.846 557 D CB -0.468 40.290 40.800 -0.071 0.000 0.941 557 D HN 0.238 nan 8.370 nan 0.000 0.456 558 A N 0.102 122.885 122.820 -0.062 0.000 2.415 558 A HA 0.087 4.405 4.320 -0.005 0.000 0.248 558 A C 1.746 179.287 177.584 -0.071 0.000 1.299 558 A CA -0.047 51.973 52.037 -0.028 0.000 0.899 558 A CB 0.086 19.199 19.000 0.188 0.000 0.997 558 A HN -0.036 nan 8.150 nan 0.000 0.506 559 Q N 0.970 120.713 119.800 -0.094 0.000 2.050 559 Q HA -0.172 4.165 4.340 -0.005 0.000 0.202 559 Q C 1.048 177.000 176.000 -0.080 0.000 0.980 559 Q CA 2.329 58.088 55.803 -0.073 0.000 0.840 559 Q CB -0.155 28.531 28.738 -0.086 0.000 0.898 559 Q HN 0.596 nan 8.270 nan 0.000 0.424 560 D N -0.322 120.015 120.400 -0.104 0.000 2.117 560 D HA -0.121 4.516 4.640 -0.005 0.000 0.198 560 D C 1.931 178.143 176.300 -0.147 0.000 0.982 560 D CA 1.124 55.065 54.000 -0.099 0.000 0.828 560 D CB -0.175 40.572 40.800 -0.088 0.000 0.967 560 D HN 0.354 nan 8.370 nan 0.000 0.464 561 I N 0.412 120.819 120.570 -0.272 0.000 2.163 561 I HA -0.263 3.904 4.170 -0.005 0.000 0.243 561 I C 2.373 178.299 176.117 -0.317 0.000 1.085 561 I CA 0.630 61.671 61.300 -0.431 0.000 1.347 561 I CB -0.134 37.379 38.000 -0.812 0.000 1.044 561 I HN -0.005 nan 8.210 nan 0.000 0.408 562 L N 0.662 121.761 121.223 -0.207 0.000 2.083 562 L HA -0.230 4.107 4.340 -0.005 0.000 0.209 562 L C 1.936 178.785 176.870 -0.035 0.000 1.083 562 L CA 1.948 56.724 54.840 -0.107 0.000 0.752 562 L CB -0.716 41.330 42.059 -0.023 0.000 0.899 562 L HN 0.188 nan 8.230 nan 0.000 0.433 563 D N -1.297 119.084 120.400 -0.032 0.000 2.117 563 D HA -0.157 4.480 4.640 -0.005 0.000 0.197 563 D C 2.064 178.368 176.300 0.008 0.000 0.987 563 D CA 1.801 55.803 54.000 0.004 0.000 0.829 563 D CB -0.269 40.529 40.800 -0.002 0.000 0.961 563 D HN 0.334 nan 8.370 nan 0.000 0.460 564 T N 1.385 115.926 114.554 -0.022 0.000 2.746 564 T HA -0.145 4.202 4.350 -0.005 0.000 0.267 564 T C 1.937 176.642 174.700 0.009 0.000 1.039 564 T CA 0.583 62.684 62.100 0.001 0.000 1.142 564 T CB -0.377 68.492 68.868 0.001 0.000 0.866 564 T HN 0.039 nan 8.240 nan 0.000 0.444 565 L N 1.517 122.711 121.223 -0.048 0.000 2.013 565 L HA -0.119 4.218 4.340 -0.005 0.000 0.212 565 L C 2.251 179.168 176.870 0.078 0.000 1.073 565 L CA 1.868 56.686 54.840 -0.035 0.000 0.753 565 L CB -0.660 41.335 42.059 -0.107 0.000 0.890 565 L HN 0.280 nan 8.230 nan 0.000 0.432 566 E N -0.773 119.484 120.200 0.095 0.000 2.106 566 E HA -0.202 4.145 4.350 -0.005 0.000 0.192 566 E C 1.810 178.480 176.600 0.116 0.000 0.984 566 E CA 1.152 57.618 56.400 0.110 0.000 0.806 566 E CB -0.160 29.600 29.700 0.100 0.000 0.750 566 E HN 0.553 nan 8.360 nan 0.000 0.458 567 D N 0.690 121.154 120.400 0.107 0.000 2.104 567 D HA -0.138 4.499 4.640 -0.005 0.000 0.194 567 D C 1.644 178.066 176.300 0.203 0.000 0.994 567 D CA 0.878 54.955 54.000 0.128 0.000 0.830 567 D CB -0.338 40.518 40.800 0.093 0.000 0.959 567 D HN 0.080 nan 8.370 nan 0.000 0.452 568 N N 0.537 119.373 118.700 0.226 0.000 2.188 568 N HA -0.124 4.613 4.740 -0.005 0.000 0.184 568 N C 1.762 177.577 175.510 0.509 0.000 1.018 568 N CA 0.398 53.676 53.050 0.379 0.000 0.858 568 N CB -0.215 38.541 38.487 0.449 0.000 0.989 568 N HN 0.125 nan 8.380 nan 0.000 0.426 569 R N 1.528 122.249 120.500 0.368 0.000 2.083 569 R HA -0.099 4.238 4.340 -0.005 0.000 0.237 569 R C 1.268 177.740 176.300 0.286 0.000 1.137 569 R CA 1.244 57.540 56.100 0.325 0.000 0.951 569 R CB -0.085 30.326 30.300 0.185 0.000 0.851 569 R HN 0.219 nan 8.270 nan 0.000 0.434 570 E N -0.731 119.604 120.200 0.224 0.000 2.106 570 E HA -0.201 4.146 4.350 -0.005 0.000 0.192 570 E C 1.624 178.335 176.600 0.186 0.000 0.984 570 E CA 0.874 57.374 56.400 0.167 0.000 0.806 570 E CB -0.537 29.239 29.700 0.127 0.000 0.750 570 E HN 0.430 nan 8.360 nan 0.000 0.458 571 W N 0.879 122.223 121.300 0.072 0.000 2.333 571 W HA -0.271 4.386 4.660 -0.005 0.000 0.316 571 W C 2.007 178.517 176.519 -0.016 0.000 1.215 571 W CA 1.713 59.055 57.345 -0.004 0.000 1.278 571 W CB -0.679 28.739 29.460 -0.069 0.000 1.154 571 W HN 0.049 nan 8.180 nan 0.000 0.486 572 Y N 0.575 120.990 120.300 0.192 0.000 2.181 572 Y HA -0.300 4.247 4.550 -0.005 0.000 0.288 572 Y C 2.720 178.555 175.900 -0.108 0.000 1.146 572 Y CA 2.358 60.443 58.100 -0.026 0.000 1.164 572 Y CB -1.292 37.288 38.460 0.201 0.000 0.982 572 Y HN 0.098 nan 8.280 nan 0.000 0.515 573 Q N 0.465 120.351 119.800 0.143 0.000 2.061 573 Q HA -0.192 4.145 4.340 -0.005 0.000 0.204 573 Q C 2.266 178.248 176.000 -0.030 0.000 0.984 573 Q CA 2.444 58.285 55.803 0.063 0.000 0.846 573 Q CB -0.476 28.308 28.738 0.077 0.000 0.902 573 Q HN 0.423 nan 8.270 nan 0.000 0.421 574 S N -2.176 113.467 115.700 -0.095 0.000 2.515 574 S HA -0.039 4.428 4.470 -0.005 0.000 0.231 574 S C 1.459 175.917 174.600 -0.237 0.000 0.987 574 S CA 1.084 59.196 58.200 -0.146 0.000 0.936 574 S CB -0.155 62.959 63.200 -0.144 0.000 0.766 574 S HN 0.366 nan 8.310 nan 0.000 0.528 575 T N 1.609 115.964 114.554 -0.331 0.000 3.040 575 T HA 0.405 4.752 4.350 -0.005 0.000 0.250 575 T C 0.439 175.032 174.700 -0.179 0.000 1.058 575 T CA -0.334 61.536 62.100 -0.383 0.000 0.988 575 T CB -0.205 68.201 68.868 -0.770 0.000 0.993 575 T HN 0.396 nan 8.240 nan 0.000 0.519 576 I N 4.589 125.102 120.570 -0.093 0.000 2.587 576 I HA 0.116 4.283 4.170 -0.005 0.000 0.284 576 I C -1.841 174.254 176.117 -0.035 0.000 1.134 576 I CA -1.763 59.519 61.300 -0.030 0.000 1.410 576 I CB 0.393 38.395 38.000 0.003 0.000 1.392 576 I HN -0.031 nan 8.210 nan 0.000 0.545 577 P HA 0.113 nan 4.420 nan 0.000 0.271 577 P C -0.678 176.617 177.300 -0.008 0.000 1.226 577 P CA -0.209 62.880 63.100 -0.019 0.000 0.765 577 P CB 0.663 32.356 31.700 -0.011 0.000 0.835 578 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 578 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 578 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 578 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481