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 3bge_1_A DATA FIRST_RESID 251 DATA SEQUENCE GDRFYDLISA LHKSVRGSAP DAALYWYARI LTAGGDPLYV ARRLLAIASE DATA SEQUENCE DVGNADPRAM QVALAAWDCF TRVGAYEGER AIAQAIIYLS VAPKSNAVYT DATA SEQUENCE AFNTAKQQAK DLPDYDVPPH LRNAPTNLXX XXXXXXXXXX XXXXXXXXXA DATA SEQUENCE GENYFPPELK DTQYYFPTNR GMEIQIKEKL ERLR 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 251 G HA2 0.000 nan 3.960 nan 0.000 0.244 251 G HA3 0.000 3.940 3.960 -0.034 0.000 0.244 251 G C 0.000 174.939 174.900 0.064 0.000 0.946 251 G CA 0.000 45.106 45.100 0.010 0.000 0.502 252 D N 0.821 121.293 120.400 0.119 0.000 2.234 252 D HA 0.041 4.661 4.640 -0.034 0.000 0.205 252 D C 2.484 178.866 176.300 0.136 0.000 0.962 252 D CA 0.401 54.519 54.000 0.197 0.000 0.855 252 D CB 0.149 41.033 40.800 0.139 0.000 0.951 252 D HN 0.254 nan 8.370 nan 0.000 0.500 253 R N 0.125 120.673 120.500 0.080 0.000 2.105 253 R HA -0.144 4.176 4.340 -0.034 0.000 0.239 253 R C 2.219 178.536 176.300 0.028 0.000 1.135 253 R CA 0.722 56.853 56.100 0.052 0.000 0.967 253 R CB -0.483 29.849 30.300 0.054 0.000 0.861 253 R HN 0.176 nan 8.270 nan 0.000 0.442 254 F N 0.591 120.461 119.950 -0.133 0.000 2.126 254 F HA -0.238 4.268 4.527 -0.035 0.000 0.299 254 F C 1.657 177.331 175.800 -0.209 0.000 1.096 254 F CA 1.445 59.305 58.000 -0.233 0.000 1.255 254 F CB -0.246 38.506 39.000 -0.413 0.000 0.997 254 F HN -0.073 nan 8.300 nan 0.000 0.479 255 Y N 0.441 120.751 120.300 0.017 0.000 2.439 255 Y HA -0.146 4.383 4.550 -0.035 0.000 0.292 255 Y C 2.233 178.062 175.900 -0.118 0.000 1.130 255 Y CA 1.076 59.153 58.100 -0.040 0.000 1.254 255 Y CB -0.983 37.515 38.460 0.064 0.000 1.000 255 Y HN 0.084 nan 8.280 nan 0.000 0.554 256 D N -0.091 120.311 120.400 0.003 0.000 2.144 256 D HA -0.134 4.486 4.640 -0.034 0.000 0.200 256 D C 2.199 178.353 176.300 -0.244 0.000 0.978 256 D CA 1.069 55.008 54.000 -0.101 0.000 0.833 256 D CB -0.357 40.392 40.800 -0.085 0.000 0.961 256 D HN 0.307 nan 8.370 nan 0.000 0.470 257 L N 0.462 121.518 121.223 -0.278 0.000 2.046 257 L HA -0.141 4.179 4.340 -0.034 0.000 0.208 257 L C 2.345 179.060 176.870 -0.259 0.000 1.077 257 L CA 0.545 55.209 54.840 -0.294 0.000 0.747 257 L CB -0.343 41.564 42.059 -0.254 0.000 0.896 257 L HN 0.036 nan 8.230 nan 0.000 0.432 258 I N -0.321 120.090 120.570 -0.265 0.000 2.226 258 I HA -0.277 3.873 4.170 -0.034 0.000 0.245 258 I C 2.844 178.941 176.117 -0.034 0.000 1.100 258 I CA 1.559 62.802 61.300 -0.095 0.000 1.374 258 I CB -1.196 36.820 38.000 0.027 0.000 1.057 258 I HN 0.258 nan 8.210 nan 0.000 0.413 259 S N 0.782 116.445 115.700 -0.062 0.000 2.356 259 S HA -0.146 4.304 4.470 -0.034 0.000 0.223 259 S C 2.273 176.775 174.600 -0.164 0.000 1.032 259 S CA 1.552 59.717 58.200 -0.059 0.000 1.005 259 S CB -0.195 62.964 63.200 -0.069 0.000 0.867 259 S HN 0.463 nan 8.310 nan 0.000 0.449 260 A N 1.504 124.102 122.820 -0.369 0.000 1.908 260 A HA -0.041 4.258 4.320 -0.034 0.000 0.218 260 A C 2.196 179.577 177.584 -0.337 0.000 1.181 260 A CA 1.796 53.446 52.037 -0.644 0.000 0.627 260 A CB -0.979 17.020 19.000 -1.668 0.000 0.818 260 A HN 0.617 nan 8.150 nan 0.000 0.445 261 L N -0.634 120.519 121.223 -0.116 0.000 2.017 261 L HA -0.192 4.128 4.340 -0.034 0.000 0.208 261 L C 2.360 179.305 176.870 0.125 0.000 1.073 261 L CA 2.864 57.780 54.840 0.127 0.000 0.745 261 L CB -1.000 41.154 42.059 0.159 0.000 0.894 261 L HN 0.646 nan 8.230 nan 0.000 0.432 262 H N -0.310 118.742 119.070 -0.030 0.000 2.319 262 H HA -0.202 4.335 4.556 -0.032 0.000 0.299 262 H C 2.097 177.409 175.328 -0.027 0.000 1.092 262 H CA 1.861 57.891 56.048 -0.030 0.000 1.302 262 H CB 0.202 29.937 29.762 -0.045 0.000 1.373 262 H HN 0.367 nan 8.280 nan 0.000 0.497 263 K N 0.173 120.490 120.400 -0.138 0.000 2.063 263 K HA -0.098 4.202 4.320 -0.034 0.000 0.208 263 K C 2.508 179.074 176.600 -0.058 0.000 1.048 263 K CA 1.519 57.692 56.287 -0.190 0.000 0.928 263 K CB 0.054 32.453 32.500 -0.169 0.000 0.713 263 K HN 0.178 nan 8.250 nan 0.000 0.442 264 S N 0.657 116.376 115.700 0.032 0.000 2.356 264 S HA -0.113 4.336 4.470 -0.034 0.000 0.223 264 S C 2.148 176.799 174.600 0.086 0.000 1.032 264 S CA 1.208 59.474 58.200 0.109 0.000 1.005 264 S CB -0.256 63.096 63.200 0.253 0.000 0.867 264 S HN 0.033 nan 8.310 nan 0.000 0.449 265 V N 1.945 121.917 119.914 0.096 0.000 2.295 265 V HA -0.179 3.921 4.120 -0.034 0.000 0.246 265 V C 2.530 178.658 176.094 0.058 0.000 1.049 265 V CA 1.911 64.263 62.300 0.086 0.000 1.024 265 V CB -0.615 31.272 31.823 0.107 0.000 0.648 265 V HN 0.375 nan 8.190 nan 0.000 0.447 266 R N 0.362 120.886 120.500 0.040 0.000 2.096 266 R HA -0.127 4.193 4.340 -0.034 0.000 0.235 266 R C 2.037 178.327 176.300 -0.017 0.000 1.127 266 R CA 1.583 57.679 56.100 -0.007 0.000 0.968 266 R CB -0.561 29.669 30.300 -0.117 0.000 0.861 266 R HN 0.557 nan 8.270 nan 0.000 0.440 267 G N -1.085 107.706 108.800 -0.015 0.000 3.026 267 G HA2 -0.019 3.920 3.960 -0.034 0.000 0.208 267 G HA3 -0.019 3.920 3.960 -0.034 0.000 0.208 267 G C -0.037 174.869 174.900 0.010 0.000 1.169 267 G CA 0.380 45.476 45.100 -0.006 0.000 0.788 267 G HN 0.267 nan 8.290 nan 0.000 0.533 268 S N -1.589 114.120 115.700 0.016 0.000 3.706 268 S HA -0.159 4.291 4.470 -0.034 0.000 0.363 268 S C 0.629 175.244 174.600 0.025 0.000 0.999 268 S CA 0.406 58.615 58.200 0.015 0.000 1.143 268 S CB -1.667 61.534 63.200 0.002 0.000 0.902 268 S HN 1.422 nan 8.310 nan 0.000 0.476 269 A N 0.830 123.677 122.820 0.045 0.000 2.923 269 A HA 0.653 4.953 4.320 -0.034 0.000 0.343 269 A C -0.698 176.930 177.584 0.074 0.000 1.199 269 A CA -1.403 50.669 52.037 0.058 0.000 0.878 269 A CB 0.454 19.500 19.000 0.076 0.000 1.104 269 A HN 0.288 nan 8.150 nan 0.000 0.483 270 P HA -0.174 nan 4.420 nan 0.000 0.218 270 P C 0.521 177.866 177.300 0.075 0.000 1.148 270 P CA 1.177 64.315 63.100 0.063 0.000 0.822 270 P CB 0.360 32.086 31.700 0.043 0.000 0.784 271 D N 0.254 120.690 120.400 0.059 0.000 2.091 271 D HA -0.078 4.542 4.640 -0.034 0.000 0.199 271 D C 2.169 178.507 176.300 0.063 0.000 0.980 271 D CA 1.483 55.513 54.000 0.050 0.000 0.831 271 D CB -0.562 40.249 40.800 0.019 0.000 0.987 271 D HN 0.082 nan 8.370 nan 0.000 0.460 272 A N 1.620 124.483 122.820 0.073 0.000 1.908 272 A HA -0.117 4.183 4.320 -0.034 0.000 0.218 272 A C 2.380 180.098 177.584 0.225 0.000 1.181 272 A CA 2.336 54.438 52.037 0.109 0.000 0.627 272 A CB -0.744 18.379 19.000 0.205 0.000 0.818 272 A HN 0.246 nan 8.150 nan 0.000 0.445 273 A N -0.327 122.634 122.820 0.235 0.000 1.917 273 A HA -0.122 4.178 4.320 -0.034 0.000 0.219 273 A C 2.191 179.917 177.584 0.237 0.000 1.182 273 A CA 1.662 53.853 52.037 0.257 0.000 0.633 273 A CB -0.615 18.480 19.000 0.159 0.000 0.819 273 A HN 0.495 nan 8.150 nan 0.000 0.448 274 L N -2.346 118.985 121.223 0.180 0.000 2.093 274 L HA -0.164 4.156 4.340 -0.034 0.000 0.208 274 L C 2.566 179.528 176.870 0.153 0.000 1.085 274 L CA 1.585 56.544 54.840 0.198 0.000 0.755 274 L CB -0.570 41.579 42.059 0.150 0.000 0.904 274 L HN 0.611 nan 8.230 nan 0.000 0.435 275 Y N -0.138 120.120 120.300 -0.070 0.000 2.097 275 Y HA -0.294 4.236 4.550 -0.034 0.000 0.282 275 Y C 2.175 177.932 175.900 -0.238 0.000 1.152 275 Y CA 1.608 59.558 58.100 -0.251 0.000 1.136 275 Y CB -0.562 37.605 38.460 -0.489 0.000 0.975 275 Y HN 0.062 nan 8.280 nan 0.000 0.498 276 W N -1.521 119.799 121.300 0.034 0.000 2.363 276 W HA -0.234 4.405 4.660 -0.035 0.000 0.296 276 W C 2.384 178.883 176.519 -0.033 0.000 1.212 276 W CA 1.227 58.535 57.345 -0.061 0.000 1.260 276 W CB -1.006 28.484 29.460 0.051 0.000 1.131 276 W HN 0.169 nan 8.180 nan 0.000 0.530 277 Y N 1.548 121.913 120.300 0.108 0.000 2.097 277 Y HA -0.303 4.228 4.550 -0.031 0.000 0.282 277 Y C 2.349 178.239 175.900 -0.016 0.000 1.152 277 Y CA 1.936 60.063 58.100 0.046 0.000 1.136 277 Y CB -1.203 37.289 38.460 0.053 0.000 0.975 277 Y HN -0.078 nan 8.280 nan 0.000 0.498 278 A N 0.830 123.530 122.820 -0.200 0.000 1.917 278 A HA -0.237 4.063 4.320 -0.034 0.000 0.219 278 A C 2.350 179.770 177.584 -0.274 0.000 1.182 278 A CA 1.971 53.830 52.037 -0.297 0.000 0.633 278 A CB -0.595 18.278 19.000 -0.213 0.000 0.819 278 A HN 0.431 nan 8.150 nan 0.000 0.448 279 R N -0.614 119.694 120.500 -0.320 0.000 2.092 279 R HA -0.016 4.304 4.340 -0.034 0.000 0.231 279 R C 2.024 178.276 176.300 -0.079 0.000 1.119 279 R CA 1.321 57.280 56.100 -0.235 0.000 0.970 279 R CB -0.791 29.350 30.300 -0.266 0.000 0.864 279 R HN 0.672 nan 8.270 nan 0.000 0.440 280 I N 0.836 121.380 120.570 -0.044 0.000 2.179 280 I HA -0.285 3.865 4.170 -0.034 0.000 0.242 280 I C 2.322 178.466 176.117 0.045 0.000 1.088 280 I CA 1.143 62.456 61.300 0.022 0.000 1.357 280 I CB -0.272 37.756 38.000 0.046 0.000 1.051 280 I HN 0.062 nan 8.210 nan 0.000 0.409 281 L N 0.190 121.354 121.223 -0.099 0.000 2.012 281 L HA -0.225 4.094 4.340 -0.034 0.000 0.210 281 L C 2.788 179.622 176.870 -0.060 0.000 1.073 281 L CA 2.129 56.898 54.840 -0.118 0.000 0.748 281 L CB -1.177 40.719 42.059 -0.272 0.000 0.891 281 L HN 0.441 nan 8.230 nan 0.000 0.431 282 T N -2.846 111.666 114.554 -0.071 0.000 3.035 282 T HA 0.005 4.335 4.350 -0.034 0.000 0.268 282 T C 1.592 176.284 174.700 -0.013 0.000 1.109 282 T CA 0.709 62.783 62.100 -0.043 0.000 1.119 282 T CB -0.147 68.687 68.868 -0.057 0.000 0.900 282 T HN 0.290 nan 8.240 nan 0.000 0.503 283 A N 0.625 123.456 122.820 0.020 0.000 2.259 283 A HA 0.588 4.888 4.320 -0.034 0.000 0.208 283 A C 1.970 179.560 177.584 0.010 0.000 1.201 283 A CA 0.452 52.521 52.037 0.053 0.000 0.824 283 A CB -1.232 17.866 19.000 0.164 0.000 0.838 283 A HN 1.365 nan 8.150 nan 0.000 0.485 284 G N -1.673 107.119 108.800 -0.013 0.000 2.143 284 G HA2 -0.063 3.877 3.960 -0.034 0.000 0.249 284 G HA3 -0.063 3.877 3.960 -0.034 0.000 0.249 284 G C 0.680 175.521 174.900 -0.098 0.000 0.981 284 G CA 0.221 45.281 45.100 -0.066 0.000 0.665 284 G HN 1.424 nan 8.290 nan 0.000 0.528 285 G N -0.332 108.480 108.800 0.020 0.000 2.442 285 G HA2 0.427 4.367 3.960 -0.034 0.000 0.249 285 G HA3 0.427 4.367 3.960 -0.034 0.000 0.249 285 G C -0.193 174.730 174.900 0.040 0.000 1.263 285 G CA 0.288 45.436 45.100 0.081 0.000 0.846 285 G HN 0.253 nan 8.290 nan 0.000 0.555 286 D N 2.469 122.874 120.400 0.008 0.000 2.351 286 D HA 0.139 4.758 4.640 -0.034 0.000 0.251 286 D C -1.000 175.325 176.300 0.041 0.000 1.137 286 D CA -1.728 52.279 54.000 0.010 0.000 0.879 286 D CB 2.114 42.909 40.800 -0.008 0.000 1.181 286 D HN 0.074 nan 8.370 nan 0.000 0.448 287 P HA -0.103 nan 4.420 nan 0.000 0.220 287 P C 1.801 178.903 177.300 -0.331 0.000 1.148 287 P CA 0.536 63.601 63.100 -0.057 0.000 0.803 287 P CB 0.560 32.242 31.700 -0.030 0.000 0.782 288 L N -2.141 118.749 121.223 -0.555 0.000 2.156 288 L HA -0.128 4.192 4.340 -0.034 0.000 0.208 288 L C 2.722 179.341 176.870 -0.418 0.000 1.095 288 L CA 1.152 55.509 54.840 -0.804 0.000 0.770 288 L CB -0.783 40.740 42.059 -0.894 0.000 0.914 288 L HN -0.072 nan 8.230 nan 0.000 0.439 289 Y N 0.342 120.491 120.300 -0.252 0.000 2.165 289 Y HA -0.279 4.252 4.550 -0.032 0.000 0.286 289 Y C 2.368 178.221 175.900 -0.077 0.000 1.155 289 Y CA 1.835 59.878 58.100 -0.095 0.000 1.164 289 Y CB -0.196 38.274 38.460 0.016 0.000 0.978 289 Y HN -0.137 nan 8.280 nan 0.000 0.513 290 V N 0.366 120.330 119.914 0.082 0.000 2.343 290 V HA -0.329 3.770 4.120 -0.034 0.000 0.247 290 V C 2.674 178.674 176.094 -0.157 0.000 1.051 290 V CA 1.713 64.015 62.300 0.004 0.000 1.036 290 V CB -1.584 30.307 31.823 0.114 0.000 0.654 290 V HN 0.582 nan 8.190 nan 0.000 0.451 291 A N 0.130 122.791 122.820 -0.266 0.000 1.908 291 A HA -0.247 4.052 4.320 -0.034 0.000 0.218 291 A C 2.378 179.886 177.584 -0.125 0.000 1.181 291 A CA 1.929 53.798 52.037 -0.279 0.000 0.627 291 A CB -0.519 18.130 19.000 -0.585 0.000 0.818 291 A HN 0.518 nan 8.150 nan 0.000 0.445 292 R N -0.990 119.413 120.500 -0.162 0.000 2.091 292 R HA -0.112 4.208 4.340 -0.034 0.000 0.238 292 R C 2.269 178.514 176.300 -0.091 0.000 1.136 292 R CA 1.345 57.440 56.100 -0.008 0.000 0.959 292 R CB -0.300 29.969 30.300 -0.052 0.000 0.856 292 R HN 0.342 nan 8.270 nan 0.000 0.437 293 R N 0.840 121.224 120.500 -0.194 0.000 2.115 293 R HA -0.035 4.285 4.340 -0.034 0.000 0.230 293 R C 2.287 178.496 176.300 -0.150 0.000 1.111 293 R CA 0.955 56.936 56.100 -0.198 0.000 0.976 293 R CB -0.725 29.444 30.300 -0.218 0.000 0.870 293 R HN 0.314 nan 8.270 nan 0.000 0.445 294 L N 0.413 121.572 121.223 -0.108 0.000 2.093 294 L HA -0.128 4.192 4.340 -0.034 0.000 0.208 294 L C 2.397 179.247 176.870 -0.034 0.000 1.085 294 L CA 1.054 55.852 54.840 -0.071 0.000 0.755 294 L CB -0.517 41.503 42.059 -0.065 0.000 0.904 294 L HN 0.103 nan 8.230 nan 0.000 0.435 295 L N -0.311 120.911 121.223 -0.002 0.000 2.046 295 L HA -0.197 4.122 4.340 -0.034 0.000 0.208 295 L C 2.896 179.760 176.870 -0.010 0.000 1.077 295 L CA 1.193 56.041 54.840 0.014 0.000 0.747 295 L CB -0.726 41.363 42.059 0.051 0.000 0.896 295 L HN 0.232 nan 8.230 nan 0.000 0.432 296 A N 0.318 123.114 122.820 -0.040 0.000 1.902 296 A HA -0.187 4.113 4.320 -0.034 0.000 0.217 296 A C 2.223 179.757 177.584 -0.083 0.000 1.181 296 A CA 1.562 53.568 52.037 -0.052 0.000 0.623 296 A CB -0.678 18.268 19.000 -0.090 0.000 0.818 296 A HN 0.349 nan 8.150 nan 0.000 0.443 297 I N -0.134 120.358 120.570 -0.130 0.000 2.163 297 I HA -0.321 3.829 4.170 -0.034 0.000 0.243 297 I C 2.984 179.094 176.117 -0.013 0.000 1.085 297 I CA 1.152 62.394 61.300 -0.097 0.000 1.347 297 I CB -0.395 37.556 38.000 -0.081 0.000 1.044 297 I HN 0.357 nan 8.210 nan 0.000 0.408 298 A N -0.085 122.739 122.820 0.008 0.000 1.948 298 A HA -0.235 4.065 4.320 -0.034 0.000 0.220 298 A C 2.471 180.082 177.584 0.045 0.000 1.177 298 A CA 2.484 54.545 52.037 0.040 0.000 0.636 298 A CB -0.684 18.340 19.000 0.040 0.000 0.815 298 A HN 0.429 nan 8.150 nan 0.000 0.449 299 S N -1.389 114.335 115.700 0.040 0.000 2.362 299 S HA -0.076 4.374 4.470 -0.034 0.000 0.221 299 S C 1.993 176.660 174.600 0.112 0.000 1.032 299 S CA 1.128 59.377 58.200 0.080 0.000 0.973 299 S CB -0.134 63.123 63.200 0.096 0.000 0.849 299 S HN 0.765 nan 8.310 nan 0.000 0.465 300 E N 0.460 120.671 120.200 0.018 0.000 2.086 300 E HA -0.107 4.223 4.350 -0.034 0.000 0.190 300 E C 0.680 177.204 176.600 -0.128 0.000 0.975 300 E CA 1.009 57.292 56.400 -0.195 0.000 0.813 300 E CB 0.161 29.559 29.700 -0.504 0.000 0.768 300 E HN 0.317 nan 8.360 nan 0.000 0.457 301 D N -0.614 119.767 120.400 -0.033 0.000 2.423 301 D HA 0.018 4.638 4.640 -0.034 0.000 0.212 301 D C 1.652 177.977 176.300 0.041 0.000 1.060 301 D CA 0.339 54.346 54.000 0.010 0.000 0.872 301 D CB 1.071 41.901 40.800 0.050 0.000 1.012 301 D HN 0.108 nan 8.370 nan 0.000 0.503 302 V N 0.115 120.062 119.914 0.055 0.000 2.806 302 V HA 0.270 4.370 4.120 -0.034 0.000 0.239 302 V C 1.725 177.870 176.094 0.085 0.000 1.113 302 V CA 0.810 63.151 62.300 0.067 0.000 1.137 302 V CB -0.159 31.709 31.823 0.075 0.000 0.865 302 V HN 0.295 nan 8.190 nan 0.000 0.482 303 G N 1.458 110.312 108.800 0.092 0.000 2.614 303 G HA2 -0.387 3.553 3.960 -0.034 0.000 0.303 303 G HA3 -0.387 3.553 3.960 -0.034 0.000 0.303 303 G C 0.549 175.506 174.900 0.096 0.000 1.270 303 G CA 0.774 45.938 45.100 0.106 0.000 0.988 303 G HN 0.403 nan 8.290 nan 0.000 0.551 304 N N 1.630 120.401 118.700 0.119 0.000 2.398 304 N HA 0.288 5.008 4.740 -0.034 0.000 0.188 304 N C 2.173 177.749 175.510 0.110 0.000 1.122 304 N CA 1.283 54.398 53.050 0.108 0.000 0.866 304 N CB -0.177 38.381 38.487 0.119 0.000 0.970 304 N HN 0.800 nan 8.380 nan 0.000 0.462 305 A N 0.079 122.963 122.820 0.106 0.000 1.972 305 A HA -0.113 4.187 4.320 -0.034 0.000 0.219 305 A C 0.588 178.212 177.584 0.066 0.000 1.169 305 A CA 1.322 53.406 52.037 0.078 0.000 0.635 305 A CB 0.058 19.097 19.000 0.064 0.000 0.810 305 A HN 0.189 nan 8.150 nan 0.000 0.446 306 D N -2.861 117.585 120.400 0.077 0.000 2.337 306 D HA 0.329 4.948 4.640 -0.034 0.000 0.238 306 D C -2.500 173.858 176.300 0.097 0.000 1.331 306 D CA -1.571 52.483 54.000 0.089 0.000 0.967 306 D CB 1.182 42.043 40.800 0.102 0.000 1.382 306 D HN -0.093 nan 8.370 nan 0.000 0.549 307 P HA -0.039 nan 4.420 nan 0.000 0.220 307 P C 1.060 178.389 177.300 0.049 0.000 1.148 307 P CA 0.721 63.851 63.100 0.050 0.000 0.803 307 P CB 0.253 31.971 31.700 0.031 0.000 0.782 308 R N -0.309 120.234 120.500 0.072 0.000 2.237 308 R HA 0.051 4.370 4.340 -0.034 0.000 0.219 308 R C 2.172 178.490 176.300 0.029 0.000 1.080 308 R CA 0.917 57.047 56.100 0.050 0.000 0.995 308 R CB -0.887 29.459 30.300 0.076 0.000 0.875 308 R HN 0.150 nan 8.270 nan 0.000 0.462 309 A N 1.623 124.518 122.820 0.125 0.000 1.892 309 A HA -0.270 4.030 4.320 -0.034 0.000 0.218 309 A C 2.162 179.753 177.584 0.013 0.000 1.188 309 A CA 1.753 53.878 52.037 0.146 0.000 0.631 309 A CB -0.395 18.731 19.000 0.211 0.000 0.822 309 A HN 0.248 nan 8.150 nan 0.000 0.447 310 M N -0.258 119.350 119.600 0.013 0.000 2.159 310 M HA -0.189 4.271 4.480 -0.034 0.000 0.263 310 M C 2.078 178.354 176.300 -0.040 0.000 1.063 310 M CA 1.993 57.287 55.300 -0.010 0.000 1.110 310 M CB -0.544 32.048 32.600 -0.013 0.000 1.374 310 M HN 0.540 nan 8.290 nan 0.000 0.411 311 Q N -1.322 118.444 119.800 -0.056 0.000 2.224 311 Q HA -0.105 4.215 4.340 -0.034 0.000 0.203 311 Q C 1.978 177.917 176.000 -0.103 0.000 0.970 311 Q CA 1.516 57.277 55.803 -0.070 0.000 0.865 311 Q CB -0.162 28.540 28.738 -0.060 0.000 0.922 311 Q HN 0.415 nan 8.270 nan 0.000 0.445 312 V N 0.560 120.362 119.914 -0.186 0.000 2.427 312 V HA -0.222 3.878 4.120 -0.034 0.000 0.248 312 V C 2.124 178.138 176.094 -0.132 0.000 1.051 312 V CA 1.770 63.909 62.300 -0.268 0.000 1.048 312 V CB -0.674 30.751 31.823 -0.662 0.000 0.666 312 V HN 0.377 nan 8.190 nan 0.000 0.456 313 A N -0.362 122.412 122.820 -0.078 0.000 1.930 313 A HA -0.034 4.266 4.320 -0.034 0.000 0.215 313 A C 2.167 179.792 177.584 0.068 0.000 1.176 313 A CA 1.218 53.254 52.037 -0.001 0.000 0.632 313 A CB -0.412 18.597 19.000 0.016 0.000 0.819 313 A HN 0.478 nan 8.150 nan 0.000 0.445 314 L N -0.598 120.645 121.223 0.034 0.000 2.083 314 L HA -0.189 4.131 4.340 -0.034 0.000 0.209 314 L C 3.062 179.974 176.870 0.070 0.000 1.083 314 L CA 1.044 55.908 54.840 0.040 0.000 0.752 314 L CB -0.500 41.531 42.059 -0.047 0.000 0.899 314 L HN 0.428 nan 8.230 nan 0.000 0.433 315 A N 0.042 122.879 122.820 0.028 0.000 1.902 315 A HA -0.160 4.140 4.320 -0.034 0.000 0.217 315 A C 2.562 180.197 177.584 0.086 0.000 1.181 315 A CA 1.650 53.708 52.037 0.036 0.000 0.623 315 A CB -0.732 18.261 19.000 -0.011 0.000 0.818 315 A HN 0.386 nan 8.150 nan 0.000 0.443 316 A N -1.291 121.576 122.820 0.079 0.000 1.908 316 A HA -0.227 4.073 4.320 -0.034 0.000 0.218 316 A C 2.053 179.753 177.584 0.193 0.000 1.181 316 A CA 1.649 53.747 52.037 0.101 0.000 0.627 316 A CB -0.890 18.138 19.000 0.047 0.000 0.818 316 A HN 0.844 nan 8.150 nan 0.000 0.445 317 W N 1.424 122.731 121.300 0.010 0.000 2.363 317 W HA -0.138 4.511 4.660 -0.017 0.000 0.296 317 W C 1.173 177.756 176.519 0.107 0.000 1.212 317 W CA 1.911 59.276 57.345 0.033 0.000 1.260 317 W CB -0.611 28.837 29.460 -0.019 0.000 1.131 317 W HN 0.431 nan 8.180 nan 0.000 0.530 318 D N -0.569 120.053 120.400 0.370 0.000 2.117 318 D HA -0.185 4.435 4.640 -0.034 0.000 0.197 318 D C 2.345 178.775 176.300 0.217 0.000 0.987 318 D CA 1.699 55.844 54.000 0.242 0.000 0.829 318 D CB -1.048 39.822 40.800 0.115 0.000 0.961 318 D HN 0.125 nan 8.370 nan 0.000 0.460 319 C N 0.009 119.423 119.300 0.191 0.000 2.425 319 C HA -0.158 4.282 4.460 -0.034 0.000 0.277 319 C C 2.580 177.672 174.990 0.170 0.000 1.280 319 C CA 0.293 59.400 59.018 0.148 0.000 1.744 319 C CB -1.510 26.305 27.740 0.124 0.000 1.989 319 C HN 0.310 nan 8.230 nan 0.000 0.491 320 F N 1.533 121.523 119.950 0.067 0.000 2.102 320 F HA -0.091 4.411 4.527 -0.041 0.000 0.298 320 F C 2.413 178.242 175.800 0.048 0.000 1.105 320 F CA 2.375 60.387 58.000 0.019 0.000 1.239 320 F CB -0.686 38.272 39.000 -0.070 0.000 0.991 320 F HN 0.131 nan 8.300 nan 0.000 0.474 321 T N 0.500 115.258 114.554 0.340 0.000 2.833 321 T HA -0.124 4.206 4.350 -0.034 0.000 0.269 321 T C 1.998 176.741 174.700 0.071 0.000 1.054 321 T CA 1.537 63.778 62.100 0.236 0.000 1.135 321 T CB -0.170 68.909 68.868 0.352 0.000 0.869 321 T HN 0.288 nan 8.240 nan 0.000 0.466 322 R N -0.350 120.190 120.500 0.067 0.000 2.123 322 R HA 0.189 4.509 4.340 -0.034 0.000 0.209 322 R C 2.329 178.626 176.300 -0.004 0.000 1.078 322 R CA 0.480 56.599 56.100 0.032 0.000 1.028 322 R CB -0.010 30.319 30.300 0.048 0.000 0.939 322 R HN 0.205 nan 8.270 nan 0.000 0.463 323 V N -0.433 119.474 119.914 -0.011 0.000 2.403 323 V HA 0.270 4.370 4.120 -0.034 0.000 0.239 323 V C 1.052 177.100 176.094 -0.077 0.000 1.041 323 V CA 1.300 63.587 62.300 -0.022 0.000 1.051 323 V CB 0.372 32.202 31.823 0.010 0.000 0.704 323 V HN 0.603 nan 8.190 nan 0.000 0.472 324 G N -1.824 106.877 108.800 -0.165 0.000 2.356 324 G HA2 0.404 4.344 3.960 -0.034 0.000 0.288 324 G HA3 0.404 4.344 3.960 -0.034 0.000 0.288 324 G C 0.332 174.953 174.900 -0.464 0.000 1.302 324 G CA 0.064 44.980 45.100 -0.307 0.000 0.887 324 G HN 0.365 nan 8.290 nan 0.000 0.521 325 A N -1.058 121.442 122.820 -0.533 0.000 1.877 325 A HA 0.121 4.421 4.320 -0.034 0.000 0.216 325 A C 2.036 179.459 177.584 -0.268 0.000 1.186 325 A CA 2.582 54.317 52.037 -0.503 0.000 0.620 325 A CB -0.708 17.962 19.000 -0.551 0.000 0.822 325 A HN 0.821 nan 8.150 nan 0.000 0.443 326 Y N -0.601 119.691 120.300 -0.014 0.000 2.243 326 Y HA -0.049 4.481 4.550 -0.033 0.000 0.293 326 Y C 2.467 178.398 175.900 0.052 0.000 1.124 326 Y CA 1.387 59.504 58.100 0.028 0.000 1.159 326 Y CB -0.407 38.056 38.460 0.006 0.000 1.008 326 Y HN 0.437 nan 8.280 nan 0.000 0.527 327 E N 0.309 120.607 120.200 0.162 0.000 2.110 327 E HA -0.104 4.226 4.350 -0.034 0.000 0.193 327 E C 2.477 179.161 176.600 0.141 0.000 0.988 327 E CA 1.475 57.950 56.400 0.124 0.000 0.804 327 E CB -0.802 28.946 29.700 0.080 0.000 0.745 327 E HN 0.351 nan 8.360 nan 0.000 0.458 328 G N 0.521 109.413 108.800 0.154 0.000 2.446 328 G HA2 -0.314 3.626 3.960 -0.034 0.000 0.217 328 G HA3 -0.314 3.626 3.960 -0.034 0.000 0.217 328 G C 1.466 176.527 174.900 0.269 0.000 1.168 328 G CA 0.935 46.215 45.100 0.299 0.000 0.771 328 G HN 0.401 nan 8.290 nan 0.000 0.551 329 E N 0.016 120.369 120.200 0.255 0.000 2.110 329 E HA -0.070 4.260 4.350 -0.034 0.000 0.193 329 E C 2.759 179.530 176.600 0.285 0.000 0.988 329 E CA 0.463 57.031 56.400 0.280 0.000 0.804 329 E CB -0.083 29.739 29.700 0.202 0.000 0.745 329 E HN 0.351 nan 8.360 nan 0.000 0.458 330 R N 0.410 121.037 120.500 0.211 0.000 2.075 330 R HA -0.077 4.243 4.340 -0.034 0.000 0.232 330 R C 2.369 178.751 176.300 0.138 0.000 1.126 330 R CA 1.184 57.387 56.100 0.172 0.000 0.963 330 R CB -0.251 30.130 30.300 0.135 0.000 0.858 330 R HN 0.098 nan 8.270 nan 0.000 0.435 331 A N 0.960 123.854 122.820 0.123 0.000 1.930 331 A HA -0.104 4.196 4.320 -0.034 0.000 0.217 331 A C 2.107 179.722 177.584 0.052 0.000 1.175 331 A CA 1.090 53.179 52.037 0.086 0.000 0.627 331 A CB -0.385 18.671 19.000 0.094 0.000 0.815 331 A HN 0.178 nan 8.150 nan 0.000 0.443 332 I N -0.233 120.366 120.570 0.047 0.000 2.315 332 I HA -0.249 3.901 4.170 -0.034 0.000 0.248 332 I C 2.923 178.941 176.117 -0.165 0.000 1.117 332 I CA 0.889 62.146 61.300 -0.073 0.000 1.404 332 I CB -0.256 37.681 38.000 -0.105 0.000 1.071 332 I HN 0.349 nan 8.210 nan 0.000 0.419 333 A N 0.179 122.986 122.820 -0.021 0.000 1.908 333 A HA -0.309 3.991 4.320 -0.034 0.000 0.218 333 A C 2.322 179.919 177.584 0.023 0.000 1.181 333 A CA 2.005 54.051 52.037 0.016 0.000 0.627 333 A CB -0.755 18.384 19.000 0.232 0.000 0.818 333 A HN 0.516 nan 8.150 nan 0.000 0.445 334 Q N -0.545 119.285 119.800 0.050 0.000 2.096 334 Q HA -0.163 4.157 4.340 -0.034 0.000 0.204 334 Q C 2.176 178.217 176.000 0.068 0.000 0.982 334 Q CA 1.824 57.666 55.803 0.065 0.000 0.850 334 Q CB -0.374 28.401 28.738 0.062 0.000 0.901 334 Q HN 0.608 nan 8.270 nan 0.000 0.422 335 A N 0.643 123.474 122.820 0.019 0.000 1.902 335 A HA -0.174 4.126 4.320 -0.034 0.000 0.217 335 A C 1.992 179.604 177.584 0.047 0.000 1.181 335 A CA 1.390 53.439 52.037 0.020 0.000 0.623 335 A CB -0.677 18.303 19.000 -0.033 0.000 0.818 335 A HN 0.498 nan 8.150 nan 0.000 0.443 336 I N -0.269 120.280 120.570 -0.035 0.000 2.163 336 I HA -0.292 3.858 4.170 -0.034 0.000 0.243 336 I C 2.320 178.463 176.117 0.043 0.000 1.085 336 I CA 1.553 62.833 61.300 -0.033 0.000 1.347 336 I CB -0.338 37.578 38.000 -0.139 0.000 1.044 336 I HN 0.316 nan 8.210 nan 0.000 0.408 337 I N -0.535 120.072 120.570 0.062 0.000 2.226 337 I HA -0.349 3.801 4.170 -0.034 0.000 0.245 337 I C 2.595 178.767 176.117 0.092 0.000 1.100 337 I CA 1.609 62.954 61.300 0.075 0.000 1.374 337 I CB -0.520 37.527 38.000 0.078 0.000 1.057 337 I HN 0.219 nan 8.210 nan 0.000 0.413 338 Y N 1.681 121.987 120.300 0.009 0.000 2.081 338 Y HA -0.286 4.254 4.550 -0.016 0.000 0.280 338 Y C 2.421 178.329 175.900 0.013 0.000 1.163 338 Y CA 1.813 59.920 58.100 0.012 0.000 1.135 338 Y CB -0.247 38.219 38.460 0.011 0.000 0.970 338 Y HN -0.005 nan 8.280 nan 0.000 0.498 339 L N -0.991 120.366 121.223 0.224 0.000 2.083 339 L HA -0.262 4.058 4.340 -0.034 0.000 0.209 339 L C 2.529 179.418 176.870 0.033 0.000 1.083 339 L CA 1.509 56.425 54.840 0.127 0.000 0.752 339 L CB -0.662 41.468 42.059 0.119 0.000 0.899 339 L HN 0.174 nan 8.230 nan 0.000 0.433 340 S N -0.335 115.384 115.700 0.032 0.000 2.368 340 S HA -0.136 4.314 4.470 -0.034 0.000 0.224 340 S C 1.790 176.380 174.600 -0.016 0.000 1.029 340 S CA 1.515 59.728 58.200 0.021 0.000 0.988 340 S CB -0.140 63.083 63.200 0.039 0.000 0.838 340 S HN 0.449 nan 8.310 nan 0.000 0.462 341 V N -0.651 119.229 119.914 -0.056 0.000 3.608 341 V HA 0.514 4.614 4.120 -0.034 0.000 0.269 341 V C 0.754 176.765 176.094 -0.139 0.000 1.245 341 V CA 0.016 62.264 62.300 -0.086 0.000 1.138 341 V CB -1.198 30.575 31.823 -0.084 0.000 0.841 341 V HN 0.336 nan 8.190 nan 0.000 0.451 342 A N 1.714 124.425 122.820 -0.182 0.000 2.425 342 A HA 0.575 4.874 4.320 -0.034 0.000 0.242 342 A C -2.126 175.409 177.584 -0.081 0.000 1.077 342 A CA -1.054 50.867 52.037 -0.193 0.000 0.781 342 A CB -0.612 18.285 19.000 -0.172 0.000 1.020 342 A HN 0.437 nan 8.150 nan 0.000 0.494 343 P HA 0.123 nan 4.420 nan 0.000 0.265 343 P C -0.659 176.643 177.300 0.004 0.000 1.193 343 P CA 0.251 63.340 63.100 -0.018 0.000 0.765 343 P CB 0.361 32.057 31.700 -0.006 0.000 0.823 344 K N 1.596 122.003 120.400 0.012 0.000 2.182 344 K HA 0.629 4.928 4.320 -0.034 0.000 0.262 344 K C -0.239 176.385 176.600 0.039 0.000 0.957 344 K CA -0.423 55.879 56.287 0.025 0.000 0.842 344 K CB 1.824 34.334 32.500 0.016 0.000 1.099 344 K HN 0.325 nan 8.250 nan 0.000 0.438 345 S N 1.332 117.067 115.700 0.058 0.000 2.603 345 S HA 0.212 4.662 4.470 -0.034 0.000 0.274 345 S C -0.468 174.195 174.600 0.106 0.000 1.168 345 S CA -0.710 57.540 58.200 0.083 0.000 0.963 345 S CB 0.791 64.055 63.200 0.106 0.000 1.078 345 S HN 0.635 nan 8.310 nan 0.000 0.477 346 N N 3.331 122.100 118.700 0.116 0.000 2.235 346 N HA 0.364 5.084 4.740 -0.034 0.000 0.209 346 N C 1.339 176.999 175.510 0.250 0.000 1.122 346 N CA 0.603 53.745 53.050 0.153 0.000 0.845 346 N CB 0.284 38.833 38.487 0.103 0.000 1.004 346 N HN 0.617 nan 8.380 nan 0.000 0.499 347 A N -0.561 122.412 122.820 0.255 0.000 1.898 347 A HA -0.042 4.258 4.320 -0.034 0.000 0.216 347 A C 2.055 179.916 177.584 0.463 0.000 1.181 347 A CA 1.285 53.522 52.037 0.332 0.000 0.620 347 A CB -0.618 18.536 19.000 0.256 0.000 0.819 347 A HN 0.172 nan 8.150 nan 0.000 0.442 348 V N -1.589 118.571 119.914 0.409 0.000 2.379 348 V HA -0.235 3.865 4.120 -0.034 0.000 0.245 348 V C 2.280 178.539 176.094 0.274 0.000 1.044 348 V CA 1.936 64.398 62.300 0.270 0.000 1.036 348 V CB -0.919 30.975 31.823 0.119 0.000 0.664 348 V HN 0.696 nan 8.190 nan 0.000 0.453 349 Y N 1.985 122.389 120.300 0.173 0.000 2.097 349 Y HA -0.339 4.190 4.550 -0.036 0.000 0.282 349 Y C 2.913 178.917 175.900 0.174 0.000 1.152 349 Y CA 2.658 60.860 58.100 0.170 0.000 1.136 349 Y CB -0.567 37.971 38.460 0.130 0.000 0.975 349 Y HN 0.456 nan 8.280 nan 0.000 0.498 350 T N -1.732 113.011 114.554 0.315 0.000 2.821 350 T HA -0.126 4.204 4.350 -0.034 0.000 0.267 350 T C 2.076 176.872 174.700 0.159 0.000 1.046 350 T CA 1.109 63.331 62.100 0.204 0.000 1.139 350 T CB -1.044 67.974 68.868 0.251 0.000 0.871 350 T HN 0.383 nan 8.240 nan 0.000 0.454 351 A N 1.390 124.363 122.820 0.256 0.000 1.883 351 A HA 0.021 4.321 4.320 -0.034 0.000 0.217 351 A C 2.073 179.716 177.584 0.097 0.000 1.186 351 A CA 1.726 53.921 52.037 0.264 0.000 0.624 351 A CB -1.240 17.987 19.000 0.377 0.000 0.822 351 A HN 0.506 nan 8.150 nan 0.000 0.444 352 F N 1.601 121.502 119.950 -0.082 0.000 2.146 352 F HA -0.149 4.361 4.527 -0.029 0.000 0.298 352 F C 1.976 177.640 175.800 -0.227 0.000 1.096 352 F CA 1.774 59.671 58.000 -0.171 0.000 1.275 352 F CB -0.536 38.369 39.000 -0.159 0.000 1.008 352 F HN 0.211 nan 8.300 nan 0.000 0.480 353 N N 0.003 118.465 118.700 -0.396 0.000 2.104 353 N HA -0.159 4.561 4.740 -0.034 0.000 0.190 353 N C 1.817 177.126 175.510 -0.335 0.000 1.024 353 N CA 2.154 54.927 53.050 -0.461 0.000 0.853 353 N CB -1.021 37.259 38.487 -0.344 0.000 1.008 353 N HN 0.308 nan 8.380 nan 0.000 0.424 354 T N 0.824 115.244 114.554 -0.224 0.000 2.788 354 T HA -0.045 4.285 4.350 -0.034 0.000 0.268 354 T C 1.965 176.417 174.700 -0.413 0.000 1.044 354 T CA 1.325 63.314 62.100 -0.184 0.000 1.139 354 T CB -0.306 68.570 68.868 0.013 0.000 0.867 354 T HN 0.345 nan 8.240 nan 0.000 0.454 355 A N 1.639 124.015 122.820 -0.740 0.000 1.930 355 A HA -0.051 4.249 4.320 -0.034 0.000 0.217 355 A C 2.284 179.632 177.584 -0.392 0.000 1.175 355 A CA 1.259 52.764 52.037 -0.887 0.000 0.627 355 A CB -0.355 18.184 19.000 -0.769 0.000 0.815 355 A HN 0.411 nan 8.150 nan 0.000 0.443 356 K N -0.876 119.267 120.400 -0.429 0.000 2.097 356 K HA -0.121 4.179 4.320 -0.034 0.000 0.205 356 K C 2.250 178.717 176.600 -0.222 0.000 1.050 356 K CA 1.223 57.299 56.287 -0.353 0.000 0.938 356 K CB -0.096 32.080 32.500 -0.540 0.000 0.718 356 K HN 0.312 nan 8.250 nan 0.000 0.442 357 Q N 0.965 120.641 119.800 -0.207 0.000 2.119 357 Q HA -0.124 4.196 4.340 -0.034 0.000 0.201 357 Q C 1.990 177.951 176.000 -0.066 0.000 0.972 357 Q CA 1.400 57.131 55.803 -0.120 0.000 0.847 357 Q CB -0.078 28.604 28.738 -0.094 0.000 0.903 357 Q HN 0.397 nan 8.270 nan 0.000 0.433 358 Q N -0.297 119.477 119.800 -0.043 0.000 2.084 358 Q HA -0.092 4.228 4.340 -0.034 0.000 0.202 358 Q C 1.953 177.963 176.000 0.017 0.000 0.978 358 Q CA 1.432 57.257 55.803 0.038 0.000 0.844 358 Q CB -0.190 28.646 28.738 0.163 0.000 0.898 358 Q HN 0.365 nan 8.270 nan 0.000 0.426 359 A N 1.218 124.032 122.820 -0.011 0.000 2.019 359 A HA -0.204 4.096 4.320 -0.034 0.000 0.219 359 A C 1.974 179.529 177.584 -0.048 0.000 1.164 359 A CA 1.545 53.572 52.037 -0.015 0.000 0.644 359 A CB -0.270 18.719 19.000 -0.019 0.000 0.805 359 A HN 0.199 nan 8.150 nan 0.000 0.449 360 K N -1.087 119.277 120.400 -0.060 0.000 2.166 360 K HA -0.066 4.234 4.320 -0.034 0.000 0.201 360 K C 0.801 177.367 176.600 -0.057 0.000 1.052 360 K CA 1.215 57.465 56.287 -0.061 0.000 0.969 360 K CB 0.073 32.531 32.500 -0.070 0.000 0.761 360 K HN 0.281 nan 8.250 nan 0.000 0.459 361 D N 0.287 120.658 120.400 -0.048 0.000 2.277 361 D HA 0.084 4.703 4.640 -0.034 0.000 0.209 361 D C 0.432 176.703 176.300 -0.049 0.000 0.970 361 D CA 0.410 54.386 54.000 -0.039 0.000 0.874 361 D CB 0.353 41.141 40.800 -0.021 0.000 0.982 361 D HN 0.113 nan 8.370 nan 0.000 0.504 362 L N 1.056 122.239 121.223 -0.066 0.000 2.416 362 L HA 0.356 4.676 4.340 -0.034 0.000 0.262 362 L C -1.989 174.713 176.870 -0.280 0.000 1.093 362 L CA -1.974 52.791 54.840 -0.125 0.000 0.801 362 L CB 0.451 42.478 42.059 -0.053 0.000 1.191 362 L HN -0.254 nan 8.230 nan 0.000 0.459 363 P HA -0.051 nan 4.420 nan 0.000 0.267 363 P C -1.124 175.829 177.300 -0.577 0.000 1.201 363 P CA -0.042 62.781 63.100 -0.463 0.000 0.775 363 P CB 0.313 31.749 31.700 -0.440 0.000 0.854 364 D N 1.585 121.812 120.400 -0.288 0.000 2.600 364 D HA 0.068 4.688 4.640 -0.034 0.000 0.226 364 D C -0.052 176.192 176.300 -0.094 0.000 1.119 364 D CA 0.161 54.055 54.000 -0.176 0.000 1.051 364 D CB -1.059 39.695 40.800 -0.076 0.000 1.106 364 D HN 0.209 nan 8.370 nan 0.000 0.491 365 Y N 0.933 121.257 120.300 0.039 0.000 2.788 365 Y HA -0.054 4.476 4.550 -0.034 0.000 0.341 365 Y C 1.374 177.293 175.900 0.032 0.000 1.258 365 Y CA -0.108 58.016 58.100 0.040 0.000 1.503 365 Y CB 0.191 38.687 38.460 0.059 0.000 1.325 365 Y HN 0.168 nan 8.280 nan 0.000 0.614 366 D N 0.935 121.456 120.400 0.201 0.000 2.423 366 D HA 0.053 4.673 4.640 -0.034 0.000 0.238 366 D C -0.321 176.033 176.300 0.090 0.000 1.142 366 D CA -0.117 53.948 54.000 0.107 0.000 0.884 366 D CB 0.727 41.573 40.800 0.075 0.000 1.199 366 D HN 0.187 nan 8.370 nan 0.000 0.438 367 V N 4.276 124.218 119.914 0.047 0.000 2.493 367 V HA 0.027 4.127 4.120 -0.034 0.000 0.292 367 V C -1.825 174.256 176.094 -0.022 0.000 1.016 367 V CA -1.016 61.289 62.300 0.008 0.000 1.097 367 V CB 0.063 31.877 31.823 -0.015 0.000 0.947 367 V HN 0.436 nan 8.190 nan 0.000 0.479 368 P HA 0.002 nan 4.420 nan 0.000 0.263 368 P C -1.927 175.303 177.300 -0.117 0.000 1.168 368 P CA -0.655 62.403 63.100 -0.071 0.000 0.759 368 P CB 0.012 31.632 31.700 -0.134 0.000 0.782 369 P HA -0.239 nan 4.420 nan 0.000 0.216 369 P C 1.366 178.661 177.300 -0.008 0.000 1.154 369 P CA 1.639 64.741 63.100 0.003 0.000 0.865 369 P CB -0.526 31.203 31.700 0.048 0.000 0.789 370 H N -1.101 117.953 119.070 -0.027 0.000 2.521 370 H HA 0.043 4.579 4.556 -0.034 0.000 0.286 370 H C 1.467 176.779 175.328 -0.027 0.000 1.034 370 H CA 0.801 56.828 56.048 -0.034 0.000 1.278 370 H CB -1.032 28.696 29.762 -0.057 0.000 1.386 370 H HN 0.204 nan 8.280 nan 0.000 0.567 371 L N 0.543 121.473 121.223 -0.489 0.000 2.567 371 L HA 0.174 4.494 4.340 -0.034 0.000 0.225 371 L C 0.984 177.779 176.870 -0.125 0.000 1.119 371 L CA -0.100 54.556 54.840 -0.306 0.000 0.871 371 L CB 0.067 41.913 42.059 -0.355 0.000 1.036 371 L HN 0.003 nan 8.230 nan 0.000 0.459 372 R N 0.231 120.675 120.500 -0.093 0.000 2.679 372 R HA -0.018 4.302 4.340 -0.034 0.000 0.269 372 R C 1.021 177.306 176.300 -0.024 0.000 1.076 372 R CA -0.177 55.897 56.100 -0.045 0.000 1.160 372 R CB 0.339 30.621 30.300 -0.029 0.000 1.054 372 R HN -0.088 nan 8.270 nan 0.000 0.507 373 N N 0.826 119.516 118.700 -0.016 0.000 2.104 373 N HA -0.131 4.589 4.740 -0.034 0.000 0.190 373 N C -0.457 175.050 175.510 -0.004 0.000 1.024 373 N CA 1.600 54.645 53.050 -0.009 0.000 0.853 373 N CB 0.175 38.657 38.487 -0.008 0.000 1.008 373 N HN 0.611 nan 8.380 nan 0.000 0.424 374 A N 0.419 123.237 122.820 -0.003 0.000 2.277 374 A HA 0.524 4.823 4.320 -0.034 0.000 0.318 374 A C -2.472 175.114 177.584 0.003 0.000 1.339 374 A CA -1.415 50.622 52.037 0.001 0.000 0.875 374 A CB 0.643 19.644 19.000 0.002 0.000 1.158 374 A HN 0.128 nan 8.150 nan 0.000 0.514 375 P HA 0.226 nan 4.420 nan 0.000 0.267 375 P C 0.360 177.670 177.300 0.017 0.000 1.200 375 P CA 0.402 63.512 63.100 0.016 0.000 0.772 375 P CB 0.776 32.496 31.700 0.032 0.000 0.855 376 T N -0.937 113.629 114.554 0.020 0.000 2.907 376 T HA 0.352 4.682 4.350 -0.034 0.000 0.290 376 T C 0.026 174.740 174.700 0.023 0.000 1.066 376 T CA -1.025 61.085 62.100 0.018 0.000 1.012 376 T CB 0.800 69.676 68.868 0.013 0.000 1.184 376 T HN 0.152 nan 8.240 nan 0.000 0.522 377 N N 1.278 119.988 118.700 0.017 0.000 2.411 377 N HA 0.109 4.829 4.740 -0.034 0.000 0.265 377 N C -0.017 175.504 175.510 0.019 0.000 1.266 377 N CA 0.025 53.084 53.050 0.015 0.000 0.889 377 N CB -0.475 38.017 38.487 0.009 0.000 1.069 377 N HN 0.542 nan 8.380 nan 0.000 0.476 401 G N -0.057 108.536 108.800 -0.344 0.000 2.221 401 G HA2 -0.254 3.686 3.960 -0.034 0.000 0.265 401 G HA3 -0.254 3.686 3.960 -0.034 0.000 0.265 401 G C 0.256 174.578 174.900 -0.963 0.000 1.041 401 G CA 0.872 45.438 45.100 -0.890 0.000 0.807 401 G HN 0.710 nan 8.290 nan 0.000 0.502 402 E N -0.250 119.656 120.200 -0.489 0.000 2.489 402 E HA 0.023 4.353 4.350 -0.034 0.000 0.204 402 E C 0.911 177.343 176.600 -0.280 0.000 1.006 402 E CA -0.100 56.102 56.400 -0.331 0.000 0.936 402 E CB 0.249 29.846 29.700 -0.171 0.000 1.002 402 E HN 0.721 nan 8.360 nan 0.000 0.488 403 N N 0.524 119.126 118.700 -0.163 0.000 2.514 403 N HA -0.018 4.702 4.740 -0.034 0.000 0.277 403 N C -0.193 175.268 175.510 -0.081 0.000 1.126 403 N CA 0.073 53.108 53.050 -0.025 0.000 0.978 403 N CB 0.764 39.293 38.487 0.070 0.000 1.106 403 N HN -0.024 nan 8.380 nan 0.000 0.461 404 Y N 0.507 120.881 120.300 0.124 0.000 2.503 404 Y HA 0.299 4.830 4.550 -0.032 0.000 0.278 404 Y C 0.286 176.128 175.900 -0.098 0.000 1.111 404 Y CA -0.061 58.034 58.100 -0.010 0.000 1.270 404 Y CB 0.169 38.572 38.460 -0.095 0.000 1.063 404 Y HN 0.381 nan 8.280 nan 0.000 0.548 405 F N 0.910 120.943 119.950 0.139 0.000 2.378 405 F HA 0.388 4.896 4.527 -0.033 0.000 0.325 405 F C -1.875 173.941 175.800 0.028 0.000 1.097 405 F CA -2.898 55.150 58.000 0.080 0.000 1.079 405 F CB 0.262 39.287 39.000 0.042 0.000 1.240 405 F HN -0.246 nan 8.300 nan 0.000 0.519 406 P HA 0.002 nan 4.420 nan 0.000 0.268 406 P C -2.079 175.203 177.300 -0.029 0.000 1.208 406 P CA -0.732 62.398 63.100 0.050 0.000 0.777 406 P CB 0.104 31.786 31.700 -0.029 0.000 0.875 407 P HA -0.160 nan 4.420 nan 0.000 0.219 407 P C 0.939 178.146 177.300 -0.154 0.000 1.146 407 P CA 1.420 64.469 63.100 -0.084 0.000 0.808 407 P CB -0.025 31.632 31.700 -0.072 0.000 0.779 408 E N -0.671 119.344 120.200 -0.309 0.000 2.265 408 E HA -0.071 4.259 4.350 -0.034 0.000 0.196 408 E C 1.552 178.027 176.600 -0.209 0.000 0.996 408 E CA 0.827 57.031 56.400 -0.327 0.000 0.832 408 E CB -0.662 28.621 29.700 -0.696 0.000 0.756 408 E HN 0.293 nan 8.360 nan 0.000 0.491 409 L N 0.147 121.261 121.223 -0.182 0.000 2.728 409 L HA 0.167 4.487 4.340 -0.034 0.000 0.238 409 L C 0.572 177.200 176.870 -0.403 0.000 1.143 409 L CA -0.411 54.295 54.840 -0.223 0.000 0.937 409 L CB 0.171 42.196 42.059 -0.057 0.000 1.225 409 L HN -0.053 nan 8.230 nan 0.000 0.507 410 K N 1.553 121.840 120.400 -0.188 0.000 2.548 410 K HA -0.190 4.110 4.320 -0.034 0.000 0.277 410 K C 0.087 176.555 176.600 -0.220 0.000 1.001 410 K CA 0.843 57.054 56.287 -0.127 0.000 1.102 410 K CB 0.244 32.708 32.500 -0.060 0.000 0.848 410 K HN 0.175 nan 8.250 nan 0.000 0.487 411 D N 1.206 121.507 120.400 -0.165 0.000 3.046 411 D HA -0.153 4.467 4.640 -0.034 0.000 0.210 411 D C -0.566 175.555 176.300 -0.298 0.000 1.124 411 D CA 1.348 55.256 54.000 -0.152 0.000 0.986 411 D CB -1.439 39.306 40.800 -0.092 0.000 1.118 411 D HN 0.659 nan 8.370 nan 0.000 0.416 412 T N 0.994 115.156 114.554 -0.653 0.000 2.933 412 T HA 0.070 4.399 4.350 -0.034 0.000 0.306 412 T C 0.506 174.868 174.700 -0.563 0.000 1.045 412 T CA 0.511 62.161 62.100 -0.750 0.000 1.143 412 T CB 1.271 69.366 68.868 -1.288 0.000 1.003 412 T HN 0.166 nan 8.240 nan 0.000 0.540 413 Q N 1.743 121.299 119.800 -0.406 0.000 2.321 413 Q HA 0.349 4.669 4.340 -0.034 0.000 0.270 413 Q C -0.775 175.043 176.000 -0.302 0.000 1.032 413 Q CA -0.703 54.881 55.803 -0.366 0.000 0.784 413 Q CB 0.858 29.387 28.738 -0.349 0.000 1.264 413 Q HN 0.752 nan 8.270 nan 0.000 0.448 414 Y N 1.964 122.235 120.300 -0.048 0.000 2.559 414 Y HA 0.138 4.668 4.550 -0.034 0.000 0.279 414 Y C -0.157 175.754 175.900 0.018 0.000 1.117 414 Y CA -0.169 57.978 58.100 0.078 0.000 1.263 414 Y CB 0.376 38.932 38.460 0.160 0.000 1.230 414 Y HN 0.588 nan 8.280 nan 0.000 0.528 415 Y N 0.757 120.966 120.300 -0.151 0.000 2.353 415 Y HA 0.460 4.991 4.550 -0.032 0.000 0.340 415 Y C -1.703 173.980 175.900 -0.362 0.000 0.972 415 Y CA -2.307 55.731 58.100 -0.102 0.000 1.157 415 Y CB -0.045 38.409 38.460 -0.011 0.000 1.157 415 Y HN -0.081 nan 8.280 nan 0.000 0.495 416 F N 8.319 128.092 119.950 -0.296 0.000 2.453 416 F HA 0.403 4.910 4.527 -0.034 0.000 0.358 416 F C -2.118 173.411 175.800 -0.453 0.000 1.129 416 F CA -2.494 55.316 58.000 -0.316 0.000 1.200 416 F CB 0.556 39.496 39.000 -0.100 0.000 1.431 416 F HN 0.429 nan 8.300 nan 0.000 0.503 417 P HA 0.058 nan 4.420 nan 0.000 0.266 417 P C 0.351 177.592 177.300 -0.098 0.000 1.195 417 P CA 0.019 62.888 63.100 -0.385 0.000 0.768 417 P CB 0.690 32.203 31.700 -0.311 0.000 0.838 418 T N -0.604 113.937 114.554 -0.022 0.000 2.698 418 T HA 0.128 4.458 4.350 -0.034 0.000 0.295 418 T C 0.693 175.398 174.700 0.007 0.000 1.007 418 T CA -0.532 61.573 62.100 0.008 0.000 0.980 418 T CB -0.179 68.706 68.868 0.028 0.000 1.036 418 T HN 0.271 nan 8.240 nan 0.000 0.526 419 N N 0.070 118.776 118.700 0.010 0.000 2.466 419 N HA 0.237 4.957 4.740 -0.034 0.000 0.251 419 N C -0.325 175.193 175.510 0.014 0.000 1.164 419 N CA -0.301 52.755 53.050 0.010 0.000 0.888 419 N CB 0.076 38.567 38.487 0.007 0.000 1.177 419 N HN 0.305 nan 8.380 nan 0.000 0.498 420 R N -0.437 120.075 120.500 0.020 0.000 2.686 420 R HA 0.551 4.871 4.340 -0.034 0.000 0.283 420 R C 0.676 176.992 176.300 0.026 0.000 0.978 420 R CA -0.571 55.540 56.100 0.019 0.000 0.897 420 R CB 1.791 32.103 30.300 0.020 0.000 1.192 420 R HN 0.162 nan 8.270 nan 0.000 0.457 421 G N 2.306 111.117 108.800 0.020 0.000 2.574 421 G HA2 -0.339 3.601 3.960 -0.034 0.000 0.286 421 G HA3 -0.339 3.601 3.960 -0.034 0.000 0.286 421 G C 0.662 175.582 174.900 0.034 0.000 1.212 421 G CA 0.237 45.352 45.100 0.024 0.000 0.979 421 G HN 0.481 nan 8.290 nan 0.000 0.557 422 M N 1.035 120.662 119.600 0.045 0.000 2.557 422 M HA 0.067 4.527 4.480 -0.034 0.000 0.259 422 M C 2.222 178.558 176.300 0.061 0.000 1.086 422 M CA 1.361 56.691 55.300 0.050 0.000 1.096 422 M CB -1.043 31.591 32.600 0.056 0.000 1.424 422 M HN 0.671 nan 8.290 nan 0.000 0.488 423 E N 0.207 120.447 120.200 0.066 0.000 2.285 423 E HA -0.021 4.309 4.350 -0.034 0.000 0.194 423 E C 1.969 178.594 176.600 0.042 0.000 0.997 423 E CA 0.285 56.728 56.400 0.071 0.000 0.845 423 E CB 0.101 29.848 29.700 0.078 0.000 0.782 423 E HN 0.473 nan 8.360 nan 0.000 0.491 424 I N 1.166 121.756 120.570 0.033 0.000 2.091 424 I HA -0.368 3.781 4.170 -0.034 0.000 0.239 424 I C 2.230 178.362 176.117 0.025 0.000 1.061 424 I CA 1.433 62.747 61.300 0.023 0.000 1.317 424 I CB -0.270 37.742 38.000 0.020 0.000 1.031 424 I HN 0.098 nan 8.210 nan 0.000 0.401 425 Q N 0.547 120.365 119.800 0.030 0.000 2.079 425 Q HA -0.089 4.231 4.340 -0.034 0.000 0.200 425 Q C 2.124 178.147 176.000 0.037 0.000 0.974 425 Q CA 1.517 57.338 55.803 0.030 0.000 0.840 425 Q CB -0.378 28.378 28.738 0.030 0.000 0.898 425 Q HN 0.537 nan 8.270 nan 0.000 0.430 426 I N 0.440 121.042 120.570 0.053 0.000 2.226 426 I HA -0.302 3.847 4.170 -0.034 0.000 0.245 426 I C 2.331 178.478 176.117 0.051 0.000 1.100 426 I CA 1.249 62.593 61.300 0.073 0.000 1.374 426 I CB -0.279 37.800 38.000 0.133 0.000 1.057 426 I HN 0.191 nan 8.210 nan 0.000 0.413 427 K N 0.911 121.326 120.400 0.024 0.000 2.097 427 K HA -0.264 4.035 4.320 -0.034 0.000 0.206 427 K C 2.092 178.698 176.600 0.009 0.000 1.049 427 K CA 1.668 57.954 56.287 -0.002 0.000 0.933 427 K CB 0.007 32.500 32.500 -0.011 0.000 0.717 427 K HN 0.101 nan 8.250 nan 0.000 0.442 428 E N 1.699 121.908 120.200 0.016 0.000 2.023 428 E HA -0.243 4.087 4.350 -0.034 0.000 0.196 428 E C 1.851 178.462 176.600 0.018 0.000 1.003 428 E CA 1.896 58.306 56.400 0.016 0.000 0.809 428 E CB -0.166 29.545 29.700 0.017 0.000 0.755 428 E HN 0.264 nan 8.360 nan 0.000 0.449 429 K N -0.110 120.304 120.400 0.023 0.000 2.032 429 K HA -0.123 4.176 4.320 -0.034 0.000 0.209 429 K C 2.340 178.954 176.600 0.025 0.000 1.048 429 K CA 1.597 57.898 56.287 0.025 0.000 0.927 429 K CB -0.306 32.212 32.500 0.029 0.000 0.712 429 K HN 0.243 nan 8.250 nan 0.000 0.441 430 L N 0.656 121.897 121.223 0.029 0.000 2.191 430 L HA -0.168 4.152 4.340 -0.034 0.000 0.212 430 L C 2.216 179.095 176.870 0.014 0.000 1.103 430 L CA 1.237 56.092 54.840 0.025 0.000 0.769 430 L CB -0.296 41.779 42.059 0.026 0.000 0.908 430 L HN 0.301 nan 8.230 nan 0.000 0.438 431 E N -0.327 119.881 120.200 0.012 0.000 2.072 431 E HA -0.163 4.167 4.350 -0.034 0.000 0.191 431 E C 2.329 178.938 176.600 0.016 0.000 0.985 431 E CA 0.719 57.127 56.400 0.013 0.000 0.801 431 E CB 0.102 29.811 29.700 0.014 0.000 0.750 431 E HN 0.371 nan 8.360 nan 0.000 0.452 432 R N 0.362 120.872 120.500 0.016 0.000 2.113 432 R HA -0.192 4.128 4.340 -0.034 0.000 0.231 432 R C 2.366 178.677 176.300 0.019 0.000 1.129 432 R CA 1.195 57.305 56.100 0.017 0.000 0.915 432 R CB -0.936 29.374 30.300 0.016 0.000 0.837 432 R HN 0.114 nan 8.270 nan 0.000 0.430 433 L N 0.160 121.396 121.223 0.021 0.000 2.010 433 L HA -0.205 4.115 4.340 -0.034 0.000 0.219 433 L C 0.806 177.693 176.870 0.028 0.000 1.077 433 L CA 1.760 56.616 54.840 0.026 0.000 0.773 433 L CB -0.807 41.268 42.059 0.026 0.000 0.892 433 L HN 0.329 nan 8.230 nan 0.000 0.436 434 R N 0.000 120.513 120.500 0.022 0.000 2.786 434 R HA 0.000 4.320 4.340 -0.034 0.000 0.208 434 R CA 0.000 56.112 56.100 0.020 0.000 0.921 434 R CB 0.000 30.313 30.300 0.022 0.000 0.687 434 R HN 0.000 nan 8.270 nan 0.000 0.535