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 1zzw_1_B DATA FIRST_RESID 321 DATA SEQUENCE ELTPILPFLF LGNEQDAQDL DTMQRLNIGY VINVTTHLPL YHYEKGLFNY DATA SEQUENCE KRLPATDSNK QNLRQYFEEA FEFIEEAHQC GKGLLIHCQA GVSRSATIVI DATA SEQUENCE AYLMKHTRMT MTDAYKFVKG KRPIISPNLN FMGQLLEFEE DLNNGVT 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 321 E HA 0.000 nan 4.350 nan 0.000 0.291 321 E C 0.000 176.598 176.600 -0.004 0.000 1.382 321 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 321 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 322 L N 2.811 124.032 121.223 -0.004 0.000 2.334 322 L HA 0.299 4.639 4.340 0.000 0.000 0.286 322 L C 0.002 176.954 176.870 0.137 0.000 1.108 322 L CA 0.335 55.197 54.840 0.036 0.000 0.875 322 L CB -0.109 41.915 42.059 -0.059 0.000 1.246 322 L HN 0.235 nan 8.230 nan 0.000 0.439 323 T N 5.042 119.666 114.554 0.117 0.000 2.784 323 T HA 0.154 4.504 4.350 0.000 0.000 0.291 323 T C -2.264 172.495 174.700 0.100 0.000 0.942 323 T CA -0.770 61.381 62.100 0.086 0.000 1.161 323 T CB 0.111 68.988 68.868 0.015 0.000 0.885 323 T HN 0.226 nan 8.240 nan 0.000 0.534 324 P HA 0.221 nan 4.420 nan 0.000 0.276 324 P C 0.333 177.462 177.300 -0.285 0.000 1.243 324 P CA -0.320 62.647 63.100 -0.221 0.000 0.768 324 P CB 0.584 32.231 31.700 -0.089 0.000 0.856 325 I N 2.533 122.857 120.570 -0.409 0.000 3.194 325 I HA 0.203 4.373 4.170 0.000 0.000 0.271 325 I C 0.953 176.954 176.117 -0.193 0.000 1.150 325 I CA 0.873 62.055 61.300 -0.196 0.000 1.440 325 I CB -0.391 37.520 38.000 -0.147 0.000 1.276 325 I HN 0.260 nan 8.210 nan 0.000 0.457 326 L N -0.263 120.649 121.223 -0.519 0.000 2.303 326 L HA 0.339 4.679 4.340 0.000 0.000 0.256 326 L C -1.815 174.630 176.870 -0.707 0.000 1.034 326 L CA -1.471 53.016 54.840 -0.589 0.000 0.832 326 L CB 1.747 43.220 42.059 -0.976 0.000 1.403 326 L HN -0.281 nan 8.230 nan 0.000 0.419 327 P HA -0.161 nan 4.420 nan 0.000 0.218 327 P C 0.620 177.828 177.300 -0.154 0.000 1.146 327 P CA 1.559 64.536 63.100 -0.204 0.000 0.813 327 P CB 0.081 31.797 31.700 0.025 0.000 0.778 328 F N -3.926 115.878 119.950 -0.243 0.000 2.661 328 F HA 0.488 5.015 4.527 0.000 0.000 0.306 328 F C 0.090 175.768 175.800 -0.204 0.000 1.094 328 F CA -0.932 56.994 58.000 -0.124 0.000 1.254 328 F CB -0.166 38.736 39.000 -0.162 0.000 1.040 328 F HN -0.282 nan 8.300 nan 0.000 0.562 329 L N 1.558 122.249 121.223 -0.886 0.000 2.406 329 L HA 0.685 5.025 4.340 0.000 0.000 0.272 329 L C -1.827 174.573 176.870 -0.783 0.000 0.980 329 L CA -1.129 53.331 54.840 -0.633 0.000 0.831 329 L CB 1.400 43.017 42.059 -0.737 0.000 1.253 329 L HN 0.049 nan 8.230 nan 0.000 0.406 330 F N 5.130 125.004 119.950 -0.125 0.000 2.563 330 F HA 0.691 5.218 4.527 0.000 0.000 0.316 330 F C -0.644 175.130 175.800 -0.044 0.000 1.076 330 F CA -0.814 57.139 58.000 -0.079 0.000 0.921 330 F CB 2.007 40.971 39.000 -0.058 0.000 1.209 330 F HN 0.333 nan 8.300 nan 0.000 0.462 331 L N 1.852 123.150 121.223 0.124 0.000 2.341 331 L HA 0.995 5.335 4.340 0.000 0.000 0.278 331 L C -0.453 176.475 176.870 0.098 0.000 1.005 331 L CA -0.001 54.892 54.840 0.089 0.000 0.818 331 L CB 1.529 43.612 42.059 0.041 0.000 1.259 331 L HN 0.711 nan 8.230 nan 0.000 0.418 332 G N 2.825 111.692 108.800 0.112 0.000 2.645 332 G HA2 0.437 4.397 3.960 0.000 0.000 0.292 332 G HA3 0.437 4.397 3.960 0.000 0.000 0.292 332 G C -1.544 173.426 174.900 0.116 0.000 1.415 332 G CA -0.564 44.588 45.100 0.087 0.000 0.785 332 G HN 0.871 nan 8.290 nan 0.000 0.483 333 N N -1.255 117.483 118.700 0.062 0.000 2.643 333 N HA 0.280 5.020 4.740 0.000 0.000 0.305 333 N C 1.146 176.653 175.510 -0.005 0.000 1.283 333 N CA -0.108 52.988 53.050 0.076 0.000 0.946 333 N CB 0.608 39.124 38.487 0.047 0.000 1.149 333 N HN 0.523 nan 8.380 nan 0.000 0.600 334 E N -0.911 119.294 120.200 0.008 0.000 2.274 334 E HA -0.165 4.185 4.350 0.000 0.000 0.194 334 E C 0.815 177.205 176.600 -0.349 0.000 0.996 334 E CA 1.124 57.441 56.400 -0.139 0.000 0.840 334 E CB -0.278 29.476 29.700 0.089 0.000 0.772 334 E HN 0.563 nan 8.360 nan 0.000 0.491 335 Q N 1.126 120.806 119.800 -0.200 0.000 2.049 335 Q HA -0.086 4.254 4.340 0.000 0.000 0.198 335 Q C 1.713 177.582 176.000 -0.217 0.000 0.971 335 Q CA 1.478 57.157 55.803 -0.205 0.000 0.833 335 Q CB -0.238 28.438 28.738 -0.104 0.000 0.896 335 Q HN 0.430 nan 8.270 nan 0.000 0.434 336 D N 0.871 121.174 120.400 -0.162 0.000 2.182 336 D HA -0.114 4.526 4.640 0.000 0.000 0.201 336 D C 1.517 177.703 176.300 -0.190 0.000 0.986 336 D CA 1.259 55.179 54.000 -0.134 0.000 0.847 336 D CB -0.100 40.657 40.800 -0.071 0.000 0.942 336 D HN 0.227 nan 8.370 nan 0.000 0.467 337 A N 0.390 123.012 122.820 -0.329 0.000 2.209 337 A HA -0.111 4.209 4.320 0.000 0.000 0.212 337 A C 1.862 179.262 177.584 -0.307 0.000 1.158 337 A CA 0.701 52.508 52.037 -0.383 0.000 0.742 337 A CB -0.244 18.279 19.000 -0.795 0.000 0.790 337 A HN 0.186 nan 8.150 nan 0.000 0.472 338 Q N -0.648 118.926 119.800 -0.376 0.000 2.319 338 Q HA 0.016 4.356 4.340 0.000 0.000 0.202 338 Q C -0.272 175.799 176.000 0.118 0.000 0.896 338 Q CA -0.130 55.531 55.803 -0.237 0.000 0.942 338 Q CB 0.350 28.813 28.738 -0.458 0.000 1.083 338 Q HN 0.455 nan 8.270 nan 0.000 0.510 339 D N 1.182 121.591 120.400 0.016 0.000 2.508 339 D HA -0.007 4.633 4.640 0.000 0.000 0.224 339 D C 0.715 176.986 176.300 -0.047 0.000 1.171 339 D CA -0.133 53.857 54.000 -0.017 0.000 1.006 339 D CB 0.562 41.325 40.800 -0.062 0.000 1.073 339 D HN 0.087 nan 8.370 nan 0.000 0.513 340 L N 3.183 124.338 121.223 -0.114 0.000 2.042 340 L HA -0.161 4.179 4.340 0.000 0.000 0.210 340 L C 1.435 178.244 176.870 -0.102 0.000 1.076 340 L CA 1.829 56.516 54.840 -0.255 0.000 0.749 340 L CB -0.202 41.607 42.059 -0.418 0.000 0.893 340 L HN 0.208 nan 8.230 nan 0.000 0.432 341 D N -1.111 119.244 120.400 -0.075 0.000 2.123 341 D HA -0.182 4.458 4.640 0.000 0.000 0.196 341 D C 2.059 178.324 176.300 -0.058 0.000 0.992 341 D CA 1.971 55.939 54.000 -0.053 0.000 0.833 341 D CB -0.380 40.395 40.800 -0.042 0.000 0.954 341 D HN 0.385 nan 8.370 nan 0.000 0.455 342 T N 0.829 115.339 114.554 -0.074 0.000 2.777 342 T HA -0.081 4.269 4.350 0.000 0.000 0.266 342 T C 2.145 176.762 174.700 -0.139 0.000 1.040 342 T CA 0.877 62.918 62.100 -0.098 0.000 1.141 342 T CB -0.133 68.675 68.868 -0.100 0.000 0.868 342 T HN 0.148 nan 8.240 nan 0.000 0.444 343 M N 0.871 120.389 119.600 -0.137 0.000 2.159 343 M HA -0.123 4.357 4.480 0.000 0.000 0.263 343 M C 2.495 178.761 176.300 -0.057 0.000 1.063 343 M CA 1.581 56.782 55.300 -0.166 0.000 1.110 343 M CB -0.438 32.030 32.600 -0.220 0.000 1.374 343 M HN 0.267 nan 8.290 nan 0.000 0.411 344 Q N -0.456 119.347 119.800 0.005 0.000 2.123 344 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 344 Q C 2.144 178.130 176.000 -0.022 0.000 0.966 344 Q CA 0.937 56.754 55.803 0.024 0.000 0.845 344 Q CB -0.202 28.542 28.738 0.010 0.000 0.907 344 Q HN 0.464 nan 8.270 nan 0.000 0.439 345 R N 0.871 121.341 120.500 -0.050 0.000 2.115 345 R HA -0.074 4.266 4.340 0.000 0.000 0.230 345 R C 1.566 177.827 176.300 -0.064 0.000 1.111 345 R CA 0.897 56.967 56.100 -0.050 0.000 0.976 345 R CB 0.031 30.299 30.300 -0.053 0.000 0.870 345 R HN 0.235 nan 8.270 nan 0.000 0.445 346 L N 0.798 121.943 121.223 -0.131 0.000 2.611 346 L HA 0.077 4.417 4.340 0.000 0.000 0.229 346 L C 0.222 177.022 176.870 -0.118 0.000 1.137 346 L CA -0.077 54.648 54.840 -0.192 0.000 0.901 346 L CB -0.233 41.504 42.059 -0.537 0.000 1.098 346 L HN 0.298 nan 8.230 nan 0.000 0.456 347 N N 0.907 119.581 118.700 -0.043 0.000 2.754 347 N HA -0.226 4.514 4.740 0.000 0.000 0.248 347 N C -0.308 175.236 175.510 0.057 0.000 1.093 347 N CA 0.406 53.473 53.050 0.028 0.000 0.699 347 N CB -1.270 37.254 38.487 0.062 0.000 1.016 347 N HN 0.318 nan 8.380 nan 0.000 0.552 348 I N -0.504 120.069 120.570 0.005 0.000 2.352 348 I HA 0.280 4.450 4.170 0.000 0.000 0.290 348 I C 1.660 177.900 176.117 0.205 0.000 1.036 348 I CA 0.391 61.713 61.300 0.037 0.000 1.336 348 I CB 1.178 39.082 38.000 -0.161 0.000 1.407 348 I HN 0.347 nan 8.210 nan 0.000 0.497 349 G N 5.860 114.825 108.800 0.276 0.000 3.079 349 G HA2 0.148 4.108 3.960 0.000 0.000 0.233 349 G HA3 0.148 4.108 3.960 0.000 0.000 0.233 349 G C -0.186 174.771 174.900 0.094 0.000 1.062 349 G CA 0.169 45.434 45.100 0.275 0.000 0.809 349 G HN 0.406 nan 8.290 nan 0.000 0.535 350 Y N -0.575 119.720 120.300 -0.007 0.000 2.499 350 Y HA 0.670 5.220 4.550 0.000 0.000 0.347 350 Y C -0.502 175.359 175.900 -0.065 0.000 0.987 350 Y CA -1.321 56.725 58.100 -0.089 0.000 1.044 350 Y CB 2.621 40.902 38.460 -0.298 0.000 1.245 350 Y HN -0.147 nan 8.280 nan 0.000 0.461 351 V N 4.447 124.452 119.914 0.152 0.000 2.686 351 V HA 0.460 4.580 4.120 0.000 0.000 0.306 351 V C -0.702 175.585 176.094 0.321 0.000 1.065 351 V CA -0.888 61.498 62.300 0.144 0.000 0.894 351 V CB 2.120 33.919 31.823 -0.039 0.000 1.004 351 V HN 0.592 nan 8.190 nan 0.000 0.424 352 I N 4.406 125.124 120.570 0.247 0.000 2.362 352 I HA 0.418 4.588 4.170 0.000 0.000 0.289 352 I C -0.341 175.745 176.117 -0.051 0.000 0.994 352 I CA -0.356 61.026 61.300 0.137 0.000 1.158 352 I CB 1.648 39.724 38.000 0.127 0.000 1.315 352 I HN 0.560 nan 8.210 nan 0.000 0.451 353 N N 6.844 125.463 118.700 -0.135 0.000 2.469 353 N HA 0.199 4.939 4.740 0.000 0.000 0.253 353 N C -0.506 174.811 175.510 -0.322 0.000 0.970 353 N CA -0.364 52.431 53.050 -0.425 0.000 0.940 353 N CB 1.800 40.185 38.487 -0.170 0.000 1.128 353 N HN 0.303 nan 8.380 nan 0.000 0.503 354 V N 3.206 122.918 119.914 -0.336 0.000 2.836 354 V HA 0.180 4.300 4.120 0.000 0.000 0.368 354 V C 0.594 176.598 176.094 -0.151 0.000 1.452 354 V CA -0.143 62.023 62.300 -0.224 0.000 1.586 354 V CB -1.246 30.480 31.823 -0.163 0.000 1.436 354 V HN 0.804 nan 8.190 nan 0.000 0.541 355 T N -4.027 110.433 114.554 -0.158 0.000 2.868 355 T HA 0.296 4.646 4.350 0.000 0.000 0.306 355 T C 0.466 175.125 174.700 -0.068 0.000 1.224 355 T CA 0.223 62.285 62.100 -0.064 0.000 1.012 355 T CB 2.147 70.942 68.868 -0.122 0.000 1.221 355 T HN 0.011 nan 8.240 nan 0.000 0.499 356 T N -0.670 113.914 114.554 0.049 0.000 3.044 356 T HA -0.010 4.340 4.350 0.000 0.000 0.255 356 T C 1.467 176.188 174.700 0.036 0.000 1.073 356 T CA 1.375 63.489 62.100 0.024 0.000 1.125 356 T CB -0.440 68.463 68.868 0.059 0.000 0.908 356 T HN 0.825 nan 8.240 nan 0.000 0.480 357 H N -0.243 118.800 119.070 -0.044 0.000 2.582 357 H HA 0.336 4.892 4.556 0.000 0.000 0.269 357 H C 0.731 176.021 175.328 -0.064 0.000 0.962 357 H CA -0.230 55.791 56.048 -0.046 0.000 1.230 357 H CB -0.580 29.171 29.762 -0.019 0.000 1.445 357 H HN 0.314 nan 8.280 nan 0.000 0.528 358 L N 3.357 124.209 121.223 -0.619 0.000 2.436 358 L HA 0.246 4.586 4.340 0.000 0.000 0.265 358 L C -1.795 174.840 176.870 -0.392 0.000 1.168 358 L CA -1.915 52.654 54.840 -0.452 0.000 0.815 358 L CB 0.543 42.404 42.059 -0.330 0.000 1.109 358 L HN 0.120 nan 8.230 nan 0.000 0.462 359 P HA 0.099 nan 4.420 nan 0.000 0.274 359 P C -0.893 176.019 177.300 -0.647 0.000 1.256 359 P CA -0.614 62.148 63.100 -0.563 0.000 0.795 359 P CB 0.805 32.156 31.700 -0.581 0.000 1.038 360 L N 1.881 122.816 121.223 -0.479 0.000 2.302 360 L HA 0.244 4.584 4.340 0.000 0.000 0.285 360 L C -0.031 176.675 176.870 -0.274 0.000 1.090 360 L CA -0.638 53.979 54.840 -0.372 0.000 0.866 360 L CB -1.812 39.871 42.059 -0.627 0.000 1.244 360 L HN 0.219 nan 8.230 nan 0.000 0.435 361 Y N 3.470 123.747 120.300 -0.039 0.000 2.610 361 Y HA 0.003 4.553 4.550 0.000 0.000 0.332 361 Y C 1.237 177.099 175.900 -0.065 0.000 1.201 361 Y CA 0.457 58.427 58.100 -0.216 0.000 1.465 361 Y CB -0.047 38.135 38.460 -0.463 0.000 1.283 361 Y HN 0.734 nan 8.280 nan 0.000 0.563 362 H N -0.937 118.360 119.070 0.378 0.000 3.211 362 H HA -0.330 4.226 4.556 0.000 0.000 0.240 362 H C 0.867 176.432 175.328 0.395 0.000 1.148 362 H CA 0.801 57.078 56.048 0.382 0.000 1.160 362 H CB -1.932 28.138 29.762 0.513 0.000 1.232 362 H HN 0.826 nan 8.280 nan 0.000 0.321 363 Y N 1.990 122.406 120.300 0.193 0.000 2.114 363 Y HA -0.257 4.293 4.550 -0.000 0.000 0.282 363 Y C 2.170 178.127 175.900 0.095 0.000 1.165 363 Y CA 2.347 60.458 58.100 0.018 0.000 1.148 363 Y CB 0.018 38.307 38.460 -0.285 0.000 0.972 363 Y HN 0.402 nan 8.280 nan 0.000 0.504 364 E N -0.043 120.262 120.200 0.175 0.000 2.333 364 E HA -0.203 4.147 4.350 0.000 0.000 0.198 364 E C 1.825 178.427 176.600 0.004 0.000 1.007 364 E CA 1.095 57.539 56.400 0.072 0.000 0.845 364 E CB -0.172 29.601 29.700 0.120 0.000 0.766 364 E HN 0.578 nan 8.360 nan 0.000 0.507 365 K N -0.122 120.307 120.400 0.049 0.000 2.365 365 K HA -0.011 4.309 4.320 0.000 0.000 0.199 365 K C 1.177 177.720 176.600 -0.096 0.000 1.045 365 K CA 0.513 56.798 56.287 -0.003 0.000 0.962 365 K CB 0.111 32.635 32.500 0.039 0.000 0.759 365 K HN 0.207 nan 8.250 nan 0.000 0.469 366 G N 1.652 110.373 108.800 -0.131 0.000 2.249 366 G HA2 -0.259 3.701 3.960 0.000 0.000 0.273 366 G HA3 -0.259 3.701 3.960 0.000 0.000 0.273 366 G C 0.507 175.266 174.900 -0.235 0.000 1.036 366 G CA 0.230 45.221 45.100 -0.183 0.000 0.824 366 G HN 0.262 nan 8.290 nan 0.000 0.504 367 L N -2.289 118.709 121.223 -0.375 0.000 2.408 367 L HA 0.409 4.749 4.340 0.000 0.000 0.215 367 L C 1.113 177.457 176.870 -0.877 0.000 1.081 367 L CA 0.333 54.733 54.840 -0.734 0.000 0.840 367 L CB 0.043 41.395 42.059 -1.179 0.000 1.002 367 L HN 0.253 nan 8.230 nan 0.000 0.468 368 F N -1.136 118.735 119.950 -0.131 0.000 2.594 368 F HA 0.385 4.912 4.527 0.000 0.000 0.335 368 F C 0.189 175.769 175.800 -0.367 0.000 1.058 368 F CA -1.173 56.628 58.000 -0.332 0.000 0.981 368 F CB 0.740 39.422 39.000 -0.530 0.000 1.289 368 F HN -0.209 nan 8.300 nan 0.000 0.490 369 N N 0.891 119.434 118.700 -0.261 0.000 2.425 369 N HA 0.276 5.016 4.740 0.000 0.000 0.268 369 N C -1.540 174.014 175.510 0.074 0.000 0.991 369 N CA -0.405 52.571 53.050 -0.124 0.000 0.931 369 N CB 1.105 39.321 38.487 -0.451 0.000 1.130 369 N HN 0.456 nan 8.380 nan 0.000 0.493 370 Y N 0.495 120.989 120.300 0.323 0.000 2.446 370 Y HA 0.420 4.970 4.550 0.000 0.000 0.338 370 Y C 0.583 176.523 175.900 0.068 0.000 1.055 370 Y CA -0.744 57.527 58.100 0.286 0.000 1.101 370 Y CB 1.913 40.514 38.460 0.235 0.000 1.221 370 Y HN 0.254 nan 8.280 nan 0.000 0.460 371 K N 2.724 123.178 120.400 0.090 0.000 2.507 371 K HA 0.468 4.788 4.320 0.000 0.000 0.251 371 K C -1.411 175.119 176.600 -0.116 0.000 0.943 371 K CA -0.850 55.283 56.287 -0.256 0.000 0.794 371 K CB 1.570 33.574 32.500 -0.826 0.000 1.188 371 K HN 0.802 nan 8.250 nan 0.000 0.428 372 R N 5.390 125.806 120.500 -0.140 0.000 2.393 372 R HA 0.401 4.742 4.340 0.000 0.000 0.310 372 R C -1.099 175.039 176.300 -0.269 0.000 0.968 372 R CA -0.560 55.440 56.100 -0.167 0.000 0.867 372 R CB 0.756 30.969 30.300 -0.145 0.000 1.124 372 R HN 0.570 nan 8.270 nan 0.000 0.450 373 L N 7.070 128.071 121.223 -0.369 0.000 2.337 373 L HA 0.389 4.729 4.340 0.000 0.000 0.269 373 L C -1.831 174.719 176.870 -0.532 0.000 1.018 373 L CA -2.002 52.398 54.840 -0.732 0.000 0.876 373 L CB 1.936 43.515 42.059 -0.799 0.000 1.236 373 L HN 0.513 nan 8.230 nan 0.000 0.436 374 P HA 0.011 nan 4.420 nan 0.000 0.237 374 P C 0.196 177.478 177.300 -0.030 0.000 1.701 374 P CA 0.005 63.022 63.100 -0.138 0.000 0.955 374 P CB 0.068 31.731 31.700 -0.062 0.000 1.937 375 A N 2.105 124.900 122.820 -0.043 0.000 2.477 375 A HA 0.399 4.719 4.320 0.000 0.000 0.246 375 A C 1.091 178.741 177.584 0.110 0.000 1.078 375 A CA 0.098 52.186 52.037 0.085 0.000 0.770 375 A CB -0.096 18.953 19.000 0.081 0.000 1.011 375 A HN 0.464 nan 8.150 nan 0.000 0.494 376 T N -1.198 113.429 114.554 0.122 0.000 2.893 376 T HA 0.404 4.754 4.350 0.000 0.000 0.281 376 T C 0.418 175.169 174.700 0.086 0.000 1.027 376 T CA 0.425 62.579 62.100 0.090 0.000 0.953 376 T CB 0.810 69.715 68.868 0.062 0.000 1.434 376 T HN 0.466 nan 8.240 nan 0.000 0.597 377 D N -0.026 120.395 120.400 0.036 0.000 2.328 377 D HA 0.128 4.768 4.640 0.000 0.000 0.221 377 D C 0.637 176.947 176.300 0.016 0.000 1.072 377 D CA -0.100 53.911 54.000 0.019 0.000 0.850 377 D CB -0.191 40.593 40.800 -0.026 0.000 0.922 377 D HN 0.501 nan 8.370 nan 0.000 0.516 378 S N -0.266 115.454 115.700 0.032 0.000 2.546 378 S HA -0.029 4.441 4.470 0.000 0.000 0.290 378 S C 1.229 175.831 174.600 0.003 0.000 1.290 378 S CA -0.319 57.893 58.200 0.020 0.000 1.069 378 S CB 0.301 63.522 63.200 0.034 0.000 0.846 378 S HN 0.231 nan 8.310 nan 0.000 0.495 379 N N 3.246 121.933 118.700 -0.022 0.000 2.515 379 N HA -0.012 4.728 4.740 0.000 0.000 0.185 379 N C 0.744 176.222 175.510 -0.054 0.000 1.109 379 N CA 0.522 53.538 53.050 -0.056 0.000 0.903 379 N CB 0.059 38.515 38.487 -0.052 0.000 0.969 379 N HN 0.633 nan 8.380 nan 0.000 0.450 380 K N 1.082 121.473 120.400 -0.015 0.000 2.618 380 K HA 0.064 4.384 4.320 0.000 0.000 0.207 380 K C -0.107 176.519 176.600 0.043 0.000 1.058 380 K CA -0.315 55.973 56.287 0.002 0.000 1.086 380 K CB 0.230 32.729 32.500 -0.003 0.000 0.827 380 K HN -0.145 nan 8.250 nan 0.000 0.481 381 Q N 1.758 121.611 119.800 0.089 0.000 2.263 381 Q HA -0.062 4.278 4.340 0.000 0.000 0.289 381 Q C -0.674 175.446 176.000 0.200 0.000 1.061 381 Q CA 0.457 56.364 55.803 0.174 0.000 0.927 381 Q CB 0.455 29.375 28.738 0.304 0.000 1.154 381 Q HN 0.194 nan 8.270 nan 0.000 0.378 382 N N 4.710 123.460 118.700 0.083 0.000 2.414 382 N HA 0.128 4.868 4.740 0.000 0.000 0.256 382 N C -0.362 175.106 175.510 -0.069 0.000 1.029 382 N CA 0.037 53.074 53.050 -0.023 0.000 0.948 382 N CB 0.526 38.939 38.487 -0.123 0.000 1.102 382 N HN 0.836 nan 8.380 nan 0.000 0.496 383 L N 2.677 123.837 121.223 -0.104 0.000 2.470 383 L HA 0.163 4.503 4.340 0.000 0.000 0.219 383 L C 2.113 178.649 176.870 -0.556 0.000 1.071 383 L CA -0.026 54.736 54.840 -0.129 0.000 0.850 383 L CB -0.105 41.847 42.059 -0.178 0.000 1.040 383 L HN 0.455 nan 8.230 nan 0.000 0.475 384 R N 1.706 121.643 120.500 -0.938 0.000 2.117 384 R HA -0.250 4.090 4.340 0.000 0.000 0.243 384 R C 2.208 177.908 176.300 -1.001 0.000 1.143 384 R CA 2.153 57.270 56.100 -1.639 0.000 0.968 384 R CB -0.513 29.250 30.300 -0.894 0.000 0.863 384 R HN 0.583 nan 8.270 nan 0.000 0.444 385 Q N -1.486 117.921 119.800 -0.655 0.000 2.297 385 Q HA -0.206 4.134 4.340 0.000 0.000 0.208 385 Q C 0.902 176.596 176.000 -0.510 0.000 0.981 385 Q CA 1.745 57.218 55.803 -0.551 0.000 0.876 385 Q CB -0.340 28.026 28.738 -0.619 0.000 0.921 385 Q HN 0.615 nan 8.270 nan 0.000 0.446 386 Y N -1.421 118.726 120.300 -0.254 0.000 2.449 386 Y HA 0.129 4.679 4.550 0.000 0.000 0.254 386 Y C 1.313 177.143 175.900 -0.117 0.000 1.140 386 Y CA -0.797 57.219 58.100 -0.141 0.000 1.272 386 Y CB 0.386 38.791 38.460 -0.092 0.000 1.114 386 Y HN -0.001 nan 8.280 nan 0.000 0.525 387 F N 1.151 120.890 119.950 -0.352 0.000 2.043 387 F HA -0.239 4.288 4.527 0.000 0.000 0.297 387 F C 2.230 177.374 175.800 -1.094 0.000 1.121 387 F CA 1.193 58.684 58.000 -0.847 0.000 1.199 387 F CB -0.923 37.535 39.000 -0.902 0.000 0.968 387 F HN 0.107 nan 8.300 nan 0.000 0.478 388 E N 0.213 120.230 120.200 -0.306 0.000 2.077 388 E HA -0.234 4.117 4.350 0.000 0.000 0.193 388 E C 2.168 178.777 176.600 0.015 0.000 0.989 388 E CA 1.207 57.559 56.400 -0.080 0.000 0.800 388 E CB -0.546 29.201 29.700 0.079 0.000 0.746 388 E HN 0.594 nan 8.360 nan 0.000 0.452 389 E N 0.523 120.728 120.200 0.010 0.000 2.110 389 E HA -0.153 4.198 4.350 0.000 0.000 0.193 389 E C 1.947 178.608 176.600 0.102 0.000 0.988 389 E CA 1.089 57.532 56.400 0.071 0.000 0.804 389 E CB -0.012 29.730 29.700 0.071 0.000 0.745 389 E HN 0.162 nan 8.360 nan 0.000 0.458 390 A N 0.570 123.412 122.820 0.037 0.000 1.898 390 A HA -0.090 4.230 4.320 0.000 0.000 0.216 390 A C 2.004 179.772 177.584 0.306 0.000 1.181 390 A CA 1.096 53.206 52.037 0.120 0.000 0.620 390 A CB -0.927 18.098 19.000 0.042 0.000 0.819 390 A HN 0.432 nan 8.150 nan 0.000 0.442 391 F N 0.200 120.285 119.950 0.226 0.000 2.134 391 F HA -0.179 4.348 4.527 0.000 0.000 0.299 391 F C 2.519 178.444 175.800 0.208 0.000 1.097 391 F CA 1.088 59.245 58.000 0.262 0.000 1.264 391 F CB -0.272 38.968 39.000 0.399 0.000 1.001 391 F HN 0.315 nan 8.300 nan 0.000 0.479 392 E N -0.032 120.410 120.200 0.402 0.000 2.110 392 E HA -0.217 4.133 4.350 0.000 0.000 0.193 392 E C 1.883 178.651 176.600 0.279 0.000 0.988 392 E CA 1.107 57.684 56.400 0.295 0.000 0.804 392 E CB -0.294 29.554 29.700 0.247 0.000 0.745 392 E HN 0.330 nan 8.360 nan 0.000 0.458 393 F N 1.214 121.232 119.950 0.112 0.000 2.163 393 F HA -0.042 4.485 4.527 0.000 0.000 0.297 393 F C 1.969 177.750 175.800 -0.030 0.000 1.094 393 F CA 0.799 58.843 58.000 0.073 0.000 1.290 393 F CB -0.070 38.997 39.000 0.111 0.000 1.017 393 F HN -0.098 nan 8.300 nan 0.000 0.483 394 I N -0.180 120.436 120.570 0.078 0.000 2.226 394 I HA -0.253 3.917 4.170 0.000 0.000 0.245 394 I C 2.273 178.299 176.117 -0.153 0.000 1.100 394 I CA 1.172 62.404 61.300 -0.113 0.000 1.374 394 I CB -0.417 37.451 38.000 -0.219 0.000 1.057 394 I HN 0.044 nan 8.210 nan 0.000 0.413 395 E N 0.520 120.698 120.200 -0.036 0.000 2.150 395 E HA -0.255 4.095 4.350 0.000 0.000 0.193 395 E C 1.936 178.432 176.600 -0.173 0.000 0.985 395 E CA 1.001 57.369 56.400 -0.054 0.000 0.814 395 E CB -0.190 29.546 29.700 0.059 0.000 0.752 395 E HN 0.544 nan 8.360 nan 0.000 0.466 396 E N 0.531 120.613 120.200 -0.196 0.000 2.077 396 E HA -0.172 4.178 4.350 0.000 0.000 0.193 396 E C 1.961 178.258 176.600 -0.505 0.000 0.989 396 E CA 1.116 57.363 56.400 -0.254 0.000 0.800 396 E CB -0.002 29.603 29.700 -0.158 0.000 0.746 396 E HN 0.162 nan 8.360 nan 0.000 0.452 397 A N 0.716 122.997 122.820 -0.899 0.000 1.877 397 A HA -0.240 4.080 4.320 0.000 0.000 0.216 397 A C 2.078 179.423 177.584 -0.398 0.000 1.186 397 A CA 1.818 53.247 52.037 -1.012 0.000 0.620 397 A CB -1.087 17.294 19.000 -1.032 0.000 0.822 397 A HN 0.601 nan 8.150 nan 0.000 0.443 398 H N -0.935 117.813 119.070 -0.536 0.000 2.265 398 H HA -0.192 4.364 4.556 0.000 0.000 0.295 398 H C 2.089 177.147 175.328 -0.450 0.000 1.084 398 H CA 1.552 57.150 56.048 -0.751 0.000 1.261 398 H CB 0.065 29.131 29.762 -1.160 0.000 1.360 398 H HN 0.375 nan 8.280 nan 0.000 0.487 399 Q N 0.284 119.862 119.800 -0.370 0.000 2.226 399 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 399 Q C 2.534 178.433 176.000 -0.169 0.000 0.975 399 Q CA 1.244 56.855 55.803 -0.321 0.000 0.866 399 Q CB -0.600 27.978 28.738 -0.265 0.000 0.915 399 Q HN 0.667 nan 8.270 nan 0.000 0.440 400 C N -1.914 117.310 119.300 -0.127 0.000 2.693 400 C HA 0.646 5.106 4.460 0.000 0.000 0.286 400 C C 1.414 176.399 174.990 -0.009 0.000 1.277 400 C CA -0.023 58.968 59.018 -0.044 0.000 1.705 400 C CB -0.728 27.018 27.740 0.010 0.000 1.879 400 C HN 0.559 nan 8.230 nan 0.000 0.607 401 G N 1.170 109.959 108.800 -0.020 0.000 2.147 401 G HA2 -0.157 3.803 3.960 0.000 0.000 0.244 401 G HA3 -0.157 3.803 3.960 0.000 0.000 0.244 401 G C -0.205 174.739 174.900 0.072 0.000 1.005 401 G CA 0.300 45.419 45.100 0.032 0.000 0.713 401 G HN 0.589 nan 8.290 nan 0.000 0.515 402 K N -0.171 120.271 120.400 0.071 0.000 2.281 402 K HA 0.715 5.035 4.320 0.000 0.000 0.242 402 K C 0.671 177.365 176.600 0.156 0.000 0.971 402 K CA 0.010 56.379 56.287 0.137 0.000 0.834 402 K CB 1.767 34.413 32.500 0.243 0.000 1.181 402 K HN 0.352 nan 8.250 nan 0.000 0.435 403 G N 0.550 109.484 108.800 0.222 0.000 2.437 403 G HA2 0.603 4.563 3.960 0.000 0.000 0.319 403 G HA3 0.603 4.563 3.960 0.000 0.000 0.319 403 G C -1.203 173.846 174.900 0.248 0.000 1.158 403 G CA -0.528 44.764 45.100 0.320 0.000 0.899 403 G HN 0.436 nan 8.290 nan 0.000 0.502 404 L N 0.959 122.344 121.223 0.271 0.000 2.385 404 L HA 0.697 5.037 4.340 0.000 0.000 0.273 404 L C -1.282 175.724 176.870 0.226 0.000 0.990 404 L CA -1.085 53.863 54.840 0.179 0.000 0.821 404 L CB 2.026 44.113 42.059 0.047 0.000 1.279 404 L HN 0.469 nan 8.230 nan 0.000 0.412 405 L N 6.229 127.543 121.223 0.152 0.000 2.296 405 L HA 0.594 4.935 4.340 0.000 0.000 0.286 405 L C -1.007 175.959 176.870 0.161 0.000 1.023 405 L CA 0.026 54.957 54.840 0.152 0.000 0.812 405 L CB 1.471 43.558 42.059 0.047 0.000 1.223 405 L HN 0.644 nan 8.230 nan 0.000 0.421 406 I N 5.203 125.859 120.570 0.145 0.000 2.404 406 I HA 0.566 4.736 4.170 0.000 0.000 0.293 406 I C -1.117 175.086 176.117 0.144 0.000 0.992 406 I CA -0.269 61.096 61.300 0.107 0.000 1.149 406 I CB 0.844 38.878 38.000 0.056 0.000 1.315 406 I HN 1.007 nan 8.210 nan 0.000 0.446 407 H N 5.215 124.321 119.070 0.060 0.000 3.008 407 H HA 0.732 5.288 4.556 0.000 0.000 0.354 407 H C -0.733 174.627 175.328 0.053 0.000 1.252 407 H CA -0.475 55.607 56.048 0.057 0.000 1.117 407 H CB 1.303 31.103 29.762 0.063 0.000 1.857 407 H HN 0.736 nan 8.280 nan 0.000 0.547 408 C N -0.123 119.263 119.300 0.142 0.000 3.805 408 C HA 0.635 5.095 4.460 0.000 0.000 0.111 408 C C -0.424 174.722 174.990 0.260 0.000 2.736 408 C CA -0.373 58.704 59.018 0.098 0.000 1.638 408 C CB 0.593 28.373 27.740 0.066 0.000 3.111 408 C HN 0.939 nan 8.230 nan 0.000 0.434 409 Q N 0.694 120.604 119.800 0.183 0.000 2.962 409 Q HA 0.656 4.996 4.340 0.000 0.000 0.282 409 Q C -0.428 175.650 176.000 0.130 0.000 1.058 409 Q CA -0.564 55.339 55.803 0.168 0.000 0.854 409 Q CB 1.299 30.144 28.738 0.179 0.000 1.441 409 Q HN 0.965 nan 8.270 nan 0.000 0.497 410 A N 0.013 122.896 122.820 0.105 0.000 2.587 410 A HA 0.348 4.668 4.320 0.000 0.000 0.235 410 A C 1.089 178.727 177.584 0.090 0.000 1.044 410 A CA 1.244 53.331 52.037 0.082 0.000 0.754 410 A CB -1.085 17.954 19.000 0.066 0.000 0.968 410 A HN 1.015 nan 8.150 nan 0.000 0.509 411 G N 0.526 109.375 108.800 0.082 0.000 2.234 411 G HA2 -0.079 3.881 3.960 0.000 0.000 0.235 411 G HA3 -0.079 3.881 3.960 0.000 0.000 0.235 411 G C 1.198 176.163 174.900 0.109 0.000 0.997 411 G CA 0.742 45.896 45.100 0.090 0.000 0.623 411 G HN 2.563 nan 8.290 nan 0.000 0.514 412 V N -1.605 118.376 119.914 0.113 0.000 3.919 412 V HA -0.317 3.803 4.120 0.000 0.000 0.203 412 V C 1.910 178.089 176.094 0.141 0.000 0.540 412 V CA 2.509 64.881 62.300 0.119 0.000 0.950 412 V CB -2.542 29.340 31.823 0.097 0.000 1.024 412 V HN 2.148 nan 8.190 nan 0.000 1.096 413 S N 0.874 116.685 115.700 0.184 0.000 2.353 413 S HA -0.219 4.251 4.470 0.000 0.000 0.222 413 S C 1.968 176.718 174.600 0.251 0.000 1.035 413 S CA 2.106 60.466 58.200 0.267 0.000 1.025 413 S CB -0.146 63.251 63.200 0.329 0.000 0.902 413 S HN 0.870 nan 8.310 nan 0.000 0.440 414 R N 0.810 121.428 120.500 0.195 0.000 2.062 414 R HA -0.043 4.297 4.340 0.000 0.000 0.231 414 R C 2.931 179.196 176.300 -0.059 0.000 1.136 414 R CA 1.806 57.883 56.100 -0.038 0.000 0.948 414 R CB -0.645 29.665 30.300 0.017 0.000 0.845 414 R HN 0.663 nan 8.270 nan 0.000 0.430 415 S N 0.924 116.630 115.700 0.010 0.000 2.382 415 S HA -0.104 4.366 4.470 0.000 0.000 0.228 415 S C 2.272 176.892 174.600 0.033 0.000 1.027 415 S CA 0.987 59.194 58.200 0.011 0.000 0.991 415 S CB -0.310 62.913 63.200 0.039 0.000 0.823 415 S HN 0.382 nan 8.310 nan 0.000 0.469 416 A N 1.793 124.653 122.820 0.067 0.000 1.933 416 A HA -0.031 4.289 4.320 0.000 0.000 0.218 416 A C 2.396 180.034 177.584 0.090 0.000 1.175 416 A CA 1.990 54.080 52.037 0.089 0.000 0.628 416 A CB -1.619 17.456 19.000 0.126 0.000 0.814 416 A HN 0.543 nan 8.150 nan 0.000 0.444 417 T N 0.581 115.174 114.554 0.066 0.000 2.746 417 T HA -0.118 4.232 4.350 0.000 0.000 0.267 417 T C 1.778 176.462 174.700 -0.026 0.000 1.039 417 T CA 1.493 63.621 62.100 0.048 0.000 1.142 417 T CB -0.287 68.537 68.868 -0.073 0.000 0.866 417 T HN 0.342 nan 8.240 nan 0.000 0.444 418 I N 1.015 121.560 120.570 -0.041 0.000 2.252 418 I HA -0.084 4.086 4.170 0.000 0.000 0.245 418 I C 2.552 178.686 176.117 0.028 0.000 1.102 418 I CA 0.984 62.243 61.300 -0.069 0.000 1.385 418 I CB -1.493 36.507 38.000 -0.000 0.000 1.064 418 I HN 0.129 nan 8.210 nan 0.000 0.414 419 V N 1.332 121.276 119.914 0.051 0.000 2.295 419 V HA -0.253 3.867 4.120 0.000 0.000 0.246 419 V C 2.535 178.698 176.094 0.114 0.000 1.049 419 V CA 1.648 63.997 62.300 0.081 0.000 1.024 419 V CB -0.372 31.481 31.823 0.049 0.000 0.648 419 V HN 0.271 nan 8.190 nan 0.000 0.447 420 I N 0.383 121.011 120.570 0.097 0.000 2.226 420 I HA -0.257 3.913 4.170 0.000 0.000 0.245 420 I C 2.663 178.840 176.117 0.101 0.000 1.100 420 I CA 1.518 62.889 61.300 0.118 0.000 1.374 420 I CB -0.584 37.516 38.000 0.166 0.000 1.057 420 I HN 0.301 nan 8.210 nan 0.000 0.413 421 A N 0.112 122.949 122.820 0.029 0.000 1.902 421 A HA -0.292 4.028 4.320 0.000 0.000 0.217 421 A C 2.290 179.961 177.584 0.145 0.000 1.181 421 A CA 1.622 53.682 52.037 0.038 0.000 0.623 421 A CB -1.037 17.440 19.000 -0.872 0.000 0.818 421 A HN 0.537 nan 8.150 nan 0.000 0.443 422 Y N 0.513 120.776 120.300 -0.063 0.000 2.181 422 Y HA -0.150 4.400 4.550 0.000 0.000 0.288 422 Y C 1.939 177.705 175.900 -0.223 0.000 1.146 422 Y CA 1.872 59.721 58.100 -0.418 0.000 1.164 422 Y CB -0.278 38.050 38.460 -0.221 0.000 0.982 422 Y HN 0.216 nan 8.280 nan 0.000 0.515 423 L N -0.664 120.513 121.223 -0.077 0.000 2.083 423 L HA -0.264 4.076 4.340 0.000 0.000 0.209 423 L C 2.464 179.221 176.870 -0.188 0.000 1.083 423 L CA 1.578 56.318 54.840 -0.166 0.000 0.752 423 L CB -0.508 41.486 42.059 -0.108 0.000 0.899 423 L HN 0.330 nan 8.230 nan 0.000 0.433 424 M N -0.568 118.978 119.600 -0.090 0.000 2.132 424 M HA -0.214 4.266 4.480 0.000 0.000 0.263 424 M C 2.403 178.590 176.300 -0.189 0.000 1.065 424 M CA 1.726 56.973 55.300 -0.089 0.000 1.122 424 M CB -0.269 32.345 32.600 0.024 0.000 1.365 424 M HN 0.108 nan 8.290 nan 0.000 0.411 425 K N -0.562 119.715 120.400 -0.204 0.000 2.044 425 K HA -0.122 4.199 4.320 0.000 0.000 0.204 425 K C 1.812 178.129 176.600 -0.471 0.000 1.049 425 K CA 1.132 57.230 56.287 -0.314 0.000 0.945 425 K CB 0.011 32.384 32.500 -0.212 0.000 0.724 425 K HN 0.451 nan 8.250 nan 0.000 0.440 426 H N -0.942 117.778 119.070 -0.584 0.000 2.525 426 H HA 0.016 4.572 4.556 0.000 0.000 0.275 426 H C 1.129 176.241 175.328 -0.360 0.000 0.984 426 H CA 1.565 57.285 56.048 -0.545 0.000 1.264 426 H CB 0.679 29.852 29.762 -0.983 0.000 1.432 426 H HN 0.379 nan 8.280 nan 0.000 0.549 427 T N -1.950 112.455 114.554 -0.248 0.000 3.132 427 T HA 0.156 4.506 4.350 0.000 0.000 0.274 427 T C 0.751 175.344 174.700 -0.178 0.000 1.011 427 T CA -0.505 61.479 62.100 -0.193 0.000 0.899 427 T CB 0.342 69.074 68.868 -0.227 0.000 1.089 427 T HN 0.086 nan 8.240 nan 0.000 0.543 428 R N 0.405 120.794 120.500 -0.184 0.000 3.847 428 R HA -0.132 4.208 4.340 0.000 0.000 0.304 428 R C -0.151 176.074 176.300 -0.125 0.000 1.203 428 R CA 0.653 56.661 56.100 -0.153 0.000 0.835 428 R CB -2.476 27.748 30.300 -0.128 0.000 1.253 428 R HN 0.573 nan 8.270 nan 0.000 0.516 429 M N 0.714 120.235 119.600 -0.132 0.000 2.243 429 M HA 0.050 4.530 4.480 0.000 0.000 0.341 429 M C 1.502 177.768 176.300 -0.057 0.000 1.130 429 M CA 0.460 55.703 55.300 -0.095 0.000 1.162 429 M CB 0.728 33.261 32.600 -0.113 0.000 1.497 429 M HN 0.139 nan 8.290 nan 0.000 0.456 430 T N -0.718 113.820 114.554 -0.027 0.000 2.802 430 T HA 0.091 4.441 4.350 0.000 0.000 0.305 430 T C 0.975 175.694 174.700 0.031 0.000 1.053 430 T CA -0.589 61.508 62.100 -0.005 0.000 1.058 430 T CB 0.775 69.647 68.868 0.008 0.000 0.988 430 T HN 0.875 nan 8.240 nan 0.000 0.539 431 M N 0.560 120.190 119.600 0.050 0.000 2.159 431 M HA -0.128 4.352 4.480 0.000 0.000 0.263 431 M C 2.019 178.397 176.300 0.131 0.000 1.063 431 M CA 1.908 57.267 55.300 0.097 0.000 1.110 431 M CB -0.856 31.802 32.600 0.097 0.000 1.374 431 M HN 0.857 nan 8.290 nan 0.000 0.411 432 T N 0.773 115.389 114.554 0.103 0.000 2.746 432 T HA -0.143 4.207 4.350 0.000 0.000 0.267 432 T C 1.234 176.041 174.700 0.177 0.000 1.039 432 T CA 1.685 63.871 62.100 0.143 0.000 1.142 432 T CB -0.436 68.489 68.868 0.095 0.000 0.866 432 T HN 0.453 nan 8.240 nan 0.000 0.444 433 D N 1.148 121.617 120.400 0.115 0.000 2.144 433 D HA 0.056 4.696 4.640 0.000 0.000 0.200 433 D C 2.335 178.717 176.300 0.136 0.000 0.978 433 D CA 1.035 55.099 54.000 0.108 0.000 0.833 433 D CB -0.403 40.430 40.800 0.054 0.000 0.961 433 D HN 0.390 nan 8.370 nan 0.000 0.470 434 A N 0.236 123.127 122.820 0.119 0.000 1.902 434 A HA -0.216 4.104 4.320 0.000 0.000 0.217 434 A C 2.192 179.902 177.584 0.210 0.000 1.181 434 A CA 1.212 53.323 52.037 0.123 0.000 0.623 434 A CB -1.030 18.025 19.000 0.092 0.000 0.818 434 A HN 0.323 nan 8.150 nan 0.000 0.443 435 Y N 0.813 121.176 120.300 0.106 0.000 2.145 435 Y HA -0.187 4.363 4.550 0.000 0.000 0.286 435 Y C 2.203 178.164 175.900 0.102 0.000 1.145 435 Y CA 2.281 60.442 58.100 0.103 0.000 1.148 435 Y CB -0.253 38.259 38.460 0.087 0.000 0.981 435 Y HN 0.256 nan 8.280 nan 0.000 0.507 436 K N -0.854 119.579 120.400 0.055 0.000 2.147 436 K HA -0.179 4.141 4.320 0.000 0.000 0.205 436 K C 2.025 178.608 176.600 -0.029 0.000 1.049 436 K CA 1.536 57.797 56.287 -0.043 0.000 0.936 436 K CB -0.505 32.039 32.500 0.074 0.000 0.722 436 K HN 0.360 nan 8.250 nan 0.000 0.446 437 F N 1.256 121.161 119.950 -0.076 0.000 2.102 437 F HA -0.229 4.298 4.527 0.000 0.000 0.298 437 F C 1.922 177.659 175.800 -0.105 0.000 1.105 437 F CA 1.194 59.149 58.000 -0.074 0.000 1.239 437 F CB -0.136 38.834 39.000 -0.049 0.000 0.991 437 F HN -0.285 nan 8.300 nan 0.000 0.474 438 V N 0.551 120.505 119.914 0.067 0.000 2.358 438 V HA -0.283 3.837 4.120 0.000 0.000 0.246 438 V C 2.404 178.384 176.094 -0.190 0.000 1.047 438 V CA 2.200 64.469 62.300 -0.053 0.000 1.035 438 V CB -0.739 31.103 31.823 0.030 0.000 0.658 438 V HN 0.281 nan 8.190 nan 0.000 0.452 439 K N 0.305 120.528 120.400 -0.295 0.000 2.147 439 K HA -0.130 4.190 4.320 0.000 0.000 0.205 439 K C 2.093 178.560 176.600 -0.222 0.000 1.049 439 K CA 1.340 57.436 56.287 -0.319 0.000 0.936 439 K CB -0.487 31.687 32.500 -0.543 0.000 0.722 439 K HN 0.519 nan 8.250 nan 0.000 0.446 440 G N 0.802 109.464 108.800 -0.231 0.000 2.448 440 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 440 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 440 G C 1.202 175.974 174.900 -0.213 0.000 1.127 440 G CA 0.670 45.645 45.100 -0.208 0.000 0.766 440 G HN 0.295 nan 8.290 nan 0.000 0.552 441 K N -1.057 119.193 120.400 -0.250 0.000 2.308 441 K HA 0.180 4.500 4.320 0.000 0.000 0.197 441 K C 0.955 177.476 176.600 -0.131 0.000 1.049 441 K CA -0.053 56.108 56.287 -0.209 0.000 0.991 441 K CB 0.579 32.918 32.500 -0.268 0.000 0.836 441 K HN 0.049 nan 8.250 nan 0.000 0.500 442 R N 1.129 121.556 120.500 -0.121 0.000 2.547 442 R HA 0.185 4.525 4.340 0.000 0.000 0.280 442 R C -2.515 173.740 176.300 -0.075 0.000 1.630 442 R CA -1.774 54.282 56.100 -0.073 0.000 1.470 442 R CB 0.776 31.047 30.300 -0.049 0.000 1.178 442 R HN -0.167 nan 8.270 nan 0.000 0.591 443 P HA -0.156 nan 4.420 nan 0.000 0.217 443 P C -0.263 177.023 177.300 -0.023 0.000 1.148 443 P CA 1.258 64.326 63.100 -0.053 0.000 0.828 443 P CB 0.210 31.887 31.700 -0.038 0.000 0.783 444 I N 0.197 120.764 120.570 -0.005 0.000 2.291 444 I HA 0.219 4.389 4.170 0.000 0.000 0.290 444 I C 0.042 176.185 176.117 0.044 0.000 1.050 444 I CA -0.167 61.147 61.300 0.023 0.000 1.245 444 I CB 0.547 38.562 38.000 0.025 0.000 1.405 444 I HN -0.207 nan 8.210 nan 0.000 0.478 445 I N 5.178 125.792 120.570 0.073 0.000 2.493 445 I HA 0.129 4.299 4.170 0.000 0.000 0.279 445 I C 0.340 176.541 176.117 0.140 0.000 1.045 445 I CA -0.298 61.072 61.300 0.116 0.000 1.106 445 I CB 1.845 39.938 38.000 0.154 0.000 1.216 445 I HN 0.465 nan 8.210 nan 0.000 0.459 446 S N 6.913 122.687 115.700 0.122 0.000 2.552 446 S HA 0.177 4.647 4.470 0.000 0.000 0.289 446 S C -2.216 172.457 174.600 0.122 0.000 1.304 446 S CA -0.616 57.650 58.200 0.109 0.000 1.063 446 S CB 0.298 63.557 63.200 0.098 0.000 0.848 446 S HN 0.263 nan 8.310 nan 0.000 0.499 447 P HA 0.265 nan 4.420 nan 0.000 0.271 447 P C -0.834 176.485 177.300 0.031 0.000 1.220 447 P CA -0.218 62.923 63.100 0.067 0.000 0.768 447 P CB 0.358 32.083 31.700 0.042 0.000 0.848 448 N N 3.272 121.985 118.700 0.021 0.000 2.594 448 N HA 0.064 4.804 4.740 0.000 0.000 0.280 448 N C 0.348 175.810 175.510 -0.080 0.000 1.156 448 N CA -0.326 52.669 53.050 -0.092 0.000 0.831 448 N CB 0.974 39.341 38.487 -0.199 0.000 1.379 448 N HN 0.121 nan 8.380 nan 0.000 0.536 449 L N 4.589 125.760 121.223 -0.087 0.000 2.042 449 L HA -0.089 4.251 4.340 0.000 0.000 0.210 449 L C 1.922 178.764 176.870 -0.046 0.000 1.076 449 L CA 1.962 56.771 54.840 -0.051 0.000 0.749 449 L CB -0.620 41.409 42.059 -0.050 0.000 0.893 449 L HN 0.653 nan 8.230 nan 0.000 0.432 450 N N -0.453 118.168 118.700 -0.131 0.000 2.058 450 N HA -0.241 4.499 4.740 0.000 0.000 0.191 450 N C 1.851 177.410 175.510 0.081 0.000 1.037 450 N CA 2.161 55.158 53.050 -0.089 0.000 0.848 450 N CB -0.566 37.790 38.487 -0.218 0.000 1.021 450 N HN 0.525 nan 8.380 nan 0.000 0.422 451 F N 0.019 120.005 119.950 0.059 0.000 2.234 451 F HA -0.079 4.448 4.527 0.000 0.000 0.299 451 F C 2.580 178.441 175.800 0.102 0.000 1.087 451 F CA 0.487 58.543 58.000 0.093 0.000 1.340 451 F CB -0.266 38.802 39.000 0.114 0.000 1.031 451 F HN 0.140 nan 8.300 nan 0.000 0.500 452 M N 0.758 120.499 119.600 0.235 0.000 2.117 452 M HA -0.123 4.357 4.480 0.000 0.000 0.262 452 M C 2.326 178.705 176.300 0.131 0.000 1.065 452 M CA 2.147 57.532 55.300 0.142 0.000 1.114 452 M CB -0.623 32.007 32.600 0.051 0.000 1.361 452 M HN 0.173 nan 8.290 nan 0.000 0.408 453 G N -0.342 108.525 108.800 0.112 0.000 2.408 453 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 453 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 453 G C 1.298 176.277 174.900 0.131 0.000 1.150 453 G CA 0.597 45.755 45.100 0.095 0.000 0.776 453 G HN 0.586 nan 8.290 nan 0.000 0.542 454 Q N -0.384 119.518 119.800 0.169 0.000 2.124 454 Q HA 0.076 4.416 4.340 0.000 0.000 0.202 454 Q C 2.606 178.767 176.000 0.269 0.000 0.977 454 Q CA 0.720 56.626 55.803 0.172 0.000 0.850 454 Q CB -0.188 28.642 28.738 0.153 0.000 0.901 454 Q HN 0.437 nan 8.270 nan 0.000 0.429 455 L N 0.050 121.456 121.223 0.304 0.000 2.109 455 L HA -0.166 4.174 4.340 0.000 0.000 0.207 455 L C 2.190 179.238 176.870 0.296 0.000 1.086 455 L CA 0.701 55.760 54.840 0.365 0.000 0.760 455 L CB -0.243 41.990 42.059 0.290 0.000 0.910 455 L HN 0.249 nan 8.230 nan 0.000 0.437 456 L N -0.302 121.037 121.223 0.194 0.000 2.056 456 L HA -0.222 4.118 4.340 0.000 0.000 0.207 456 L C 2.643 179.599 176.870 0.143 0.000 1.078 456 L CA 1.338 56.259 54.840 0.135 0.000 0.749 456 L CB -0.387 41.724 42.059 0.087 0.000 0.901 456 L HN 0.326 nan 8.230 nan 0.000 0.433 457 E N -0.082 120.218 120.200 0.166 0.000 2.072 457 E HA -0.271 4.079 4.350 0.000 0.000 0.191 457 E C 2.168 178.906 176.600 0.229 0.000 0.985 457 E CA 1.114 57.607 56.400 0.155 0.000 0.801 457 E CB -0.100 29.678 29.700 0.130 0.000 0.750 457 E HN 0.359 nan 8.360 nan 0.000 0.452 458 F N 2.197 122.229 119.950 0.136 0.000 2.171 458 F HA -0.109 4.418 4.527 0.000 0.000 0.300 458 F C 2.131 178.009 175.800 0.130 0.000 1.090 458 F CA 1.826 59.935 58.000 0.181 0.000 1.293 458 F CB -0.271 38.938 39.000 0.349 0.000 1.013 458 F HN 0.083 nan 8.300 nan 0.000 0.486 459 E N 0.017 120.274 120.200 0.096 0.000 2.077 459 E HA -0.277 4.073 4.350 0.000 0.000 0.193 459 E C 2.244 178.807 176.600 -0.061 0.000 0.989 459 E CA 1.364 57.736 56.400 -0.046 0.000 0.800 459 E CB -0.325 29.395 29.700 0.033 0.000 0.746 459 E HN 0.654 nan 8.360 nan 0.000 0.452 460 E N 0.194 120.397 120.200 0.004 0.000 2.047 460 E HA -0.214 4.136 4.350 0.000 0.000 0.191 460 E C 1.558 178.144 176.600 -0.023 0.000 0.987 460 E CA 1.512 57.911 56.400 -0.002 0.000 0.799 460 E CB 0.032 29.748 29.700 0.028 0.000 0.752 460 E HN 0.238 nan 8.360 nan 0.000 0.449 461 D N 0.624 121.018 120.400 -0.009 0.000 2.144 461 D HA -0.157 4.483 4.640 0.000 0.000 0.199 461 D C 2.132 178.376 176.300 -0.093 0.000 0.984 461 D CA 0.817 54.808 54.000 -0.014 0.000 0.834 461 D CB -0.195 40.645 40.800 0.066 0.000 0.955 461 D HN 0.273 nan 8.370 nan 0.000 0.465 462 L N 0.682 121.774 121.223 -0.217 0.000 2.056 462 L HA -0.144 4.196 4.340 0.000 0.000 0.207 462 L C 2.057 178.836 176.870 -0.151 0.000 1.078 462 L CA 0.828 55.515 54.840 -0.256 0.000 0.749 462 L CB -0.363 41.445 42.059 -0.418 0.000 0.901 462 L HN -0.028 nan 8.230 nan 0.000 0.433 463 N N 0.158 118.787 118.700 -0.118 0.000 2.223 463 N HA -0.147 4.593 4.740 0.000 0.000 0.185 463 N C 1.388 176.864 175.510 -0.056 0.000 1.016 463 N CA 1.044 54.048 53.050 -0.077 0.000 0.863 463 N CB -0.387 38.066 38.487 -0.056 0.000 0.983 463 N HN 0.327 nan 8.380 nan 0.000 0.429 464 N N -0.089 118.582 118.700 -0.048 0.000 2.398 464 N HA 0.061 4.801 4.740 0.000 0.000 0.188 464 N C 0.873 176.365 175.510 -0.030 0.000 1.122 464 N CA 0.683 53.715 53.050 -0.030 0.000 0.866 464 N CB 0.335 38.812 38.487 -0.017 0.000 0.970 464 N HN 0.306 nan 8.380 nan 0.000 0.462 465 G N 0.084 108.858 108.800 -0.044 0.000 2.136 465 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 465 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 465 G C 0.946 175.834 174.900 -0.019 0.000 0.989 465 G CA 0.452 45.530 45.100 -0.037 0.000 0.682 465 G HN 0.219 nan 8.290 nan 0.000 0.522 466 V N -0.555 119.352 119.914 -0.013 0.000 2.453 466 V HA 0.170 4.290 4.120 0.000 0.000 0.247 466 V C 1.663 177.775 176.094 0.029 0.000 1.048 466 V CA 2.596 64.904 62.300 0.013 0.000 1.049 466 V CB 0.201 32.040 31.823 0.026 0.000 0.672 466 V HN 0.870 nan 8.190 nan 0.000 0.457 467 T N 0.000 114.564 114.554 0.017 0.000 3.816 467 T HA 0.000 4.350 4.350 0.000 0.000 0.228 467 T CA 0.000 62.130 62.100 0.051 0.000 1.349 467 T CB 0.000 68.971 68.868 0.172 0.000 0.612 467 T HN 0.000 nan 8.240 nan 0.000 0.658