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 3b2u_1_M DATA FIRST_RESID 308 DATA SEQUENCE EEKKVcNGIG IGEFKDSLSI NATNIKHFKN cTSISGDLHI LPVAFRGDSF DATA SEQUENCE THTPPLDPQE LDILKTVKEI TGFLLIQAWP ENRTDLHAFE NLEIIRGRTK DATA SEQUENCE QHGQFSLAVV SLNITSLGLR SLKEISDGDV IISGNKNLcY ANTINWKKLF DATA SEQUENCE GTSGQKTKII SNRGENScKA TGQVcHALcS PEGcWGPEPR DcVSC 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 308 E HA 0.000 nan 4.350 nan 0.000 0.291 308 E C 0.000 176.607 176.600 0.012 0.000 1.382 308 E CA 0.000 56.406 56.400 0.010 0.000 0.976 308 E CB 0.000 29.706 29.700 0.010 0.000 0.812 309 E N 0.180 120.387 120.200 0.011 0.000 2.097 309 E HA 0.154 4.503 4.350 -0.001 0.000 0.196 309 E C 1.562 178.171 176.600 0.015 0.000 1.000 309 E CA 2.122 58.529 56.400 0.011 0.000 0.804 309 E CB -0.639 29.067 29.700 0.009 0.000 0.740 309 E HN 1.497 nan 8.360 nan 0.000 0.454 310 K N -0.048 120.362 120.400 0.016 0.000 2.156 310 K HA 0.730 5.049 4.320 -0.001 0.000 0.250 310 K C -0.342 176.272 176.600 0.024 0.000 0.955 310 K CA -0.205 56.095 56.287 0.021 0.000 0.855 310 K CB 1.433 33.945 32.500 0.020 0.000 1.101 310 K HN 0.293 nan 8.250 nan 0.000 0.434 311 K N 0.959 121.379 120.400 0.032 0.000 2.565 311 K HA 0.464 4.783 4.320 -0.001 0.000 0.251 311 K C -1.235 175.393 176.600 0.047 0.000 0.956 311 K CA -0.620 55.689 56.287 0.036 0.000 0.809 311 K CB 1.809 34.331 32.500 0.038 0.000 1.267 311 K HN 0.659 nan 8.250 nan 0.000 0.438 312 V N 0.365 120.304 119.914 0.041 0.000 2.547 312 V HA 0.814 4.933 4.120 -0.001 0.000 0.299 312 V C -0.615 175.510 176.094 0.052 0.000 1.040 312 V CA -0.370 61.960 62.300 0.050 0.000 0.913 312 V CB 1.182 33.029 31.823 0.040 0.000 0.992 312 V HN 0.844 nan 8.190 nan 0.000 0.449 313 c N 3.375 122.022 118.600 0.077 0.000 3.086 313 c HA 0.536 5.106 4.570 -0.001 0.000 0.311 313 c C -0.164 173.999 174.090 0.122 0.000 1.260 313 c CA -0.785 55.594 56.329 0.085 0.000 1.426 313 c CB 1.784 44.359 42.510 0.107 0.000 1.826 313 c HN 1.000 nan 8.230 nan 0.000 0.474 314 N N 0.662 119.440 118.700 0.130 0.000 2.453 314 N HA 0.414 5.153 4.740 -0.001 0.000 0.253 314 N C 0.297 175.989 175.510 0.304 0.000 1.252 314 N CA 0.476 53.641 53.050 0.191 0.000 0.917 314 N CB 0.732 39.322 38.487 0.171 0.000 1.117 314 N HN 0.985 nan 8.380 nan 0.000 0.442 315 G N 0.209 109.148 108.800 0.232 0.000 2.491 315 G HA2 0.431 4.390 3.960 -0.001 0.000 0.327 315 G HA3 0.431 4.390 3.960 -0.001 0.000 0.327 315 G C 0.146 175.131 174.900 0.142 0.000 1.189 315 G CA -0.615 44.594 45.100 0.183 0.000 0.956 315 G HN 0.432 nan 8.290 nan 0.000 0.491 316 I N 1.054 121.618 120.570 -0.009 0.000 2.741 316 I HA 0.176 4.345 4.170 -0.001 0.000 0.288 316 I C 1.508 177.552 176.117 -0.123 0.000 1.192 316 I CA 2.004 63.246 61.300 -0.097 0.000 1.426 316 I CB 0.075 37.933 38.000 -0.237 0.000 1.367 316 I HN 1.029 nan 8.210 nan 0.000 0.563 317 G N 6.430 115.215 108.800 -0.026 0.000 2.168 317 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.197 317 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.197 317 G C -0.039 174.878 174.900 0.028 0.000 0.997 317 G CA 0.075 45.152 45.100 -0.039 0.000 0.658 317 G HN 0.719 nan 8.290 nan 0.000 0.513 318 I N -4.167 116.449 120.570 0.077 0.000 3.093 318 I HA 0.778 4.948 4.170 -0.001 0.000 0.308 318 I C 1.190 177.334 176.117 0.045 0.000 1.303 318 I CA -0.476 60.858 61.300 0.056 0.000 0.975 318 I CB 1.471 39.498 38.000 0.046 0.000 1.286 318 I HN 1.589 nan 8.210 nan 0.000 0.459 319 G N 2.925 111.719 108.800 -0.010 0.000 2.651 319 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.315 319 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.315 319 G C 0.828 175.638 174.900 -0.150 0.000 1.258 319 G CA 1.058 46.113 45.100 -0.075 0.000 1.002 319 G HN 1.189 nan 8.290 nan 0.000 0.551 320 E N 0.324 120.337 120.200 -0.313 0.000 2.153 320 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 320 E C 2.127 178.459 176.600 -0.446 0.000 0.988 320 E CA 1.784 57.897 56.400 -0.480 0.000 0.811 320 E CB -0.287 28.939 29.700 -0.790 0.000 0.746 320 E HN 0.602 nan 8.360 nan 0.000 0.466 321 F N 1.940 121.838 119.950 -0.088 0.000 2.676 321 F HA 0.211 4.737 4.527 -0.001 0.000 0.300 321 F C 1.326 177.101 175.800 -0.042 0.000 1.160 321 F CA 0.094 58.063 58.000 -0.052 0.000 1.401 321 F CB -0.255 38.734 39.000 -0.018 0.000 1.037 321 F HN -0.068 nan 8.300 nan 0.000 0.522 322 K N 0.212 120.642 120.400 0.051 0.000 2.485 322 K HA 0.051 4.370 4.320 -0.001 0.000 0.277 322 K C 0.652 177.274 176.600 0.037 0.000 0.990 322 K CA 0.394 56.700 56.287 0.031 0.000 0.994 322 K CB -0.736 31.762 32.500 -0.004 0.000 0.906 322 K HN 0.537 nan 8.250 nan 0.000 0.488 323 D N -0.668 119.753 120.400 0.035 0.000 3.077 323 D HA -0.139 4.500 4.640 -0.001 0.000 0.217 323 D C -0.376 175.951 176.300 0.045 0.000 1.162 323 D CA 1.677 55.699 54.000 0.037 0.000 0.943 323 D CB -1.684 39.134 40.800 0.030 0.000 1.122 323 D HN 0.509 nan 8.370 nan 0.000 0.413 324 S N -0.355 115.378 115.700 0.055 0.000 2.480 324 S HA 0.450 4.919 4.470 -0.001 0.000 0.286 324 S C 1.476 176.081 174.600 0.008 0.000 1.180 324 S CA -0.791 57.443 58.200 0.058 0.000 1.075 324 S CB 1.553 64.826 63.200 0.122 0.000 0.996 324 S HN 0.164 nan 8.310 nan 0.000 0.487 325 L N 1.907 123.143 121.223 0.022 0.000 2.095 325 L HA 0.085 4.424 4.340 -0.001 0.000 0.204 325 L C 1.307 178.185 176.870 0.013 0.000 1.080 325 L CA 0.581 55.437 54.840 0.026 0.000 0.759 325 L CB -0.152 41.947 42.059 0.066 0.000 0.914 325 L HN 0.749 nan 8.230 nan 0.000 0.439 326 S N -1.616 114.092 115.700 0.013 0.000 2.671 326 S HA 0.433 4.903 4.470 -0.001 0.000 0.277 326 S C -0.551 174.032 174.600 -0.029 0.000 1.165 326 S CA -0.886 57.324 58.200 0.017 0.000 0.822 326 S CB 1.087 64.329 63.200 0.070 0.000 1.150 326 S HN -0.005 nan 8.310 nan 0.000 0.479 327 I N 3.205 123.740 120.570 -0.059 0.000 2.826 327 I HA 0.149 4.319 4.170 -0.001 0.000 0.295 327 I C 0.275 176.332 176.117 -0.101 0.000 1.213 327 I CA 0.761 62.001 61.300 -0.100 0.000 1.436 327 I CB -0.419 37.479 38.000 -0.169 0.000 1.348 327 I HN 0.852 nan 8.210 nan 0.000 0.570 328 N N 4.067 122.735 118.700 -0.055 0.000 2.825 328 N HA 0.505 5.244 4.740 -0.001 0.000 0.253 328 N C 0.219 175.714 175.510 -0.025 0.000 1.426 328 N CA -0.327 52.680 53.050 -0.072 0.000 0.851 328 N CB 1.021 39.483 38.487 -0.042 0.000 1.470 328 N HN 0.382 nan 8.380 nan 0.000 0.517 329 A N -0.164 122.631 122.820 -0.041 0.000 1.985 329 A HA -0.236 4.083 4.320 -0.001 0.000 0.223 329 A C 1.682 179.277 177.584 0.019 0.000 1.189 329 A CA 2.687 54.715 52.037 -0.015 0.000 0.658 329 A CB -1.625 17.366 19.000 -0.015 0.000 0.820 329 A HN 0.784 nan 8.150 nan 0.000 0.464 330 T N 0.058 114.639 114.554 0.046 0.000 2.978 330 T HA -0.069 4.281 4.350 -0.001 0.000 0.262 330 T C 1.589 176.376 174.700 0.145 0.000 1.063 330 T CA 1.396 63.543 62.100 0.077 0.000 1.140 330 T CB -0.339 68.581 68.868 0.086 0.000 0.886 330 T HN 0.928 nan 8.240 nan 0.000 0.470 331 N N 0.918 119.735 118.700 0.194 0.000 2.415 331 N HA 0.106 4.845 4.740 -0.001 0.000 0.174 331 N C 1.611 177.321 175.510 0.333 0.000 1.048 331 N CA 0.015 53.285 53.050 0.366 0.000 0.895 331 N CB -0.660 38.089 38.487 0.437 0.000 1.036 331 N HN 0.194 nan 8.380 nan 0.000 0.449 332 I N 1.227 121.925 120.570 0.213 0.000 2.248 332 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 332 I C 2.400 178.636 176.117 0.198 0.000 1.107 332 I CA 1.799 63.232 61.300 0.222 0.000 1.373 332 I CB -0.696 37.337 38.000 0.055 0.000 1.055 332 I HN 0.357 nan 8.210 nan 0.000 0.418 333 K N -0.654 119.775 120.400 0.048 0.000 2.103 333 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 333 K C 2.046 178.619 176.600 -0.046 0.000 1.048 333 K CA 2.018 58.274 56.287 -0.052 0.000 0.930 333 K CB -1.577 30.815 32.500 -0.181 0.000 0.716 333 K HN 0.641 nan 8.250 nan 0.000 0.444 334 H N -1.432 117.691 119.070 0.088 0.000 2.521 334 H HA 0.059 4.614 4.556 -0.001 0.000 0.286 334 H C 1.065 176.340 175.328 -0.087 0.000 1.034 334 H CA 0.979 57.030 56.048 0.005 0.000 1.278 334 H CB -0.092 29.697 29.762 0.045 0.000 1.386 334 H HN 0.530 nan 8.280 nan 0.000 0.567 335 F N 1.077 121.129 119.950 0.170 0.000 2.765 335 F HA 0.123 4.649 4.527 -0.001 0.000 0.302 335 F C 1.611 177.439 175.800 0.048 0.000 1.111 335 F CA 0.004 58.057 58.000 0.089 0.000 1.359 335 F CB -0.008 38.998 39.000 0.009 0.000 1.097 335 F HN -0.093 nan 8.300 nan 0.000 0.577 336 K N 0.818 121.318 120.400 0.167 0.000 2.436 336 K HA 0.141 4.461 4.320 -0.001 0.000 0.282 336 K C 0.715 177.363 176.600 0.079 0.000 1.044 336 K CA 0.301 56.645 56.287 0.095 0.000 1.028 336 K CB -0.759 31.770 32.500 0.050 0.000 0.919 336 K HN 0.418 nan 8.250 nan 0.000 0.474 337 N N -0.881 117.859 118.700 0.067 0.000 2.984 337 N HA -0.144 4.596 4.740 -0.001 0.000 0.227 337 N C -0.464 175.086 175.510 0.067 0.000 0.903 337 N CA 1.012 54.094 53.050 0.053 0.000 0.995 337 N CB -2.585 35.925 38.487 0.039 0.000 1.065 337 N HN 0.755 nan 8.380 nan 0.000 0.585 338 c N 1.609 120.271 118.600 0.103 0.000 2.627 338 c HA 0.306 4.875 4.570 -0.001 0.000 0.404 338 c C 2.232 176.379 174.090 0.095 0.000 1.340 338 c CA 0.357 56.756 56.329 0.117 0.000 1.758 338 c CB -0.253 42.374 42.510 0.196 0.000 2.501 338 c HN 0.537 nan 8.230 nan 0.000 0.588 339 T N -0.721 113.876 114.554 0.072 0.000 3.037 339 T HA 0.088 4.437 4.350 -0.001 0.000 0.251 339 T C 0.545 175.285 174.700 0.065 0.000 1.079 339 T CA 0.176 62.312 62.100 0.059 0.000 1.067 339 T CB 0.139 69.031 68.868 0.041 0.000 0.948 339 T HN 0.515 nan 8.240 nan 0.000 0.496 340 S N 0.510 116.255 115.700 0.075 0.000 2.557 340 S HA 0.693 5.163 4.470 -0.001 0.000 0.291 340 S C -0.961 173.698 174.600 0.097 0.000 1.116 340 S CA -0.764 57.481 58.200 0.074 0.000 0.992 340 S CB 1.444 64.678 63.200 0.057 0.000 1.028 340 S HN 0.357 nan 8.310 nan 0.000 0.484 341 I N 2.054 122.681 120.570 0.096 0.000 2.378 341 I HA 0.327 4.496 4.170 -0.001 0.000 0.291 341 I C 0.133 176.296 176.117 0.077 0.000 0.992 341 I CA -0.305 61.063 61.300 0.114 0.000 1.154 341 I CB 1.945 40.021 38.000 0.126 0.000 1.315 341 I HN 0.473 nan 8.210 nan 0.000 0.448 342 S N 4.893 120.641 115.700 0.081 0.000 2.835 342 S HA 0.723 5.192 4.470 -0.001 0.000 0.286 342 S C 0.129 174.759 174.600 0.050 0.000 1.194 342 S CA 0.296 58.530 58.200 0.057 0.000 1.031 342 S CB -0.462 62.770 63.200 0.053 0.000 1.216 342 S HN 1.008 nan 8.310 nan 0.000 0.502 343 G N 3.707 112.519 108.800 0.021 0.000 2.270 343 G HA2 0.009 3.968 3.960 -0.001 0.000 0.268 343 G HA3 0.009 3.968 3.960 -0.001 0.000 0.268 343 G C -1.937 172.901 174.900 -0.105 0.000 1.312 343 G CA -0.784 44.305 45.100 -0.019 0.000 1.050 343 G HN 0.510 nan 8.290 nan 0.000 0.474 344 D N -0.175 120.098 120.400 -0.210 0.000 2.385 344 D HA 0.666 5.305 4.640 -0.001 0.000 0.254 344 D C -0.265 175.900 176.300 -0.226 0.000 1.053 344 D CA -0.277 53.459 54.000 -0.439 0.000 0.992 344 D CB 2.040 42.227 40.800 -1.022 0.000 1.145 344 D HN 0.373 nan 8.370 nan 0.000 0.523 345 L N 0.724 121.825 121.223 -0.203 0.000 2.381 345 L HA 0.313 4.652 4.340 -0.001 0.000 0.274 345 L C -0.440 176.511 176.870 0.134 0.000 0.988 345 L CA -0.591 54.225 54.840 -0.041 0.000 0.824 345 L CB 1.668 43.690 42.059 -0.061 0.000 1.263 345 L HN 0.228 nan 8.230 nan 0.000 0.410 346 H N 4.985 124.011 119.070 -0.073 0.000 2.481 346 H HA 0.524 5.080 4.556 -0.001 0.000 0.333 346 H C -0.790 174.557 175.328 0.032 0.000 1.066 346 H CA -0.745 55.314 56.048 0.020 0.000 1.209 346 H CB 2.491 32.274 29.762 0.036 0.000 1.445 346 H HN 0.405 nan 8.280 nan 0.000 0.488 347 I N 5.483 126.170 120.570 0.195 0.000 2.495 347 I HA 0.189 4.358 4.170 -0.001 0.000 0.277 347 I C -0.576 175.671 176.117 0.216 0.000 1.045 347 I CA -0.140 61.280 61.300 0.200 0.000 1.135 347 I CB 0.950 39.161 38.000 0.352 0.000 1.241 347 I HN 0.276 nan 8.210 nan 0.000 0.469 348 L N 6.226 127.535 121.223 0.143 0.000 2.332 348 L HA 0.515 4.854 4.340 -0.001 0.000 0.269 348 L C -1.457 175.520 176.870 0.177 0.000 1.016 348 L CA -1.792 53.141 54.840 0.154 0.000 0.809 348 L CB 1.077 43.210 42.059 0.123 0.000 1.280 348 L HN 0.171 nan 8.230 nan 0.000 0.447 349 P HA -0.199 nan 4.420 nan 0.000 0.217 349 P C 1.684 179.083 177.300 0.164 0.000 1.151 349 P CA 1.234 64.478 63.100 0.241 0.000 0.849 349 P CB -0.045 31.752 31.700 0.162 0.000 0.787 350 V N -2.400 117.565 119.914 0.084 0.000 2.469 350 V HA -0.259 3.860 4.120 -0.001 0.000 0.251 350 V C 2.248 178.321 176.094 -0.034 0.000 1.064 350 V CA 1.840 64.164 62.300 0.040 0.000 1.066 350 V CB -2.143 29.704 31.823 0.040 0.000 0.667 350 V HN 0.086 nan 8.190 nan 0.000 0.461 351 A N 0.855 123.585 122.820 -0.150 0.000 1.903 351 A HA -0.173 4.146 4.320 -0.001 0.000 0.219 351 A C 1.959 179.271 177.584 -0.453 0.000 1.191 351 A CA 2.528 54.326 52.037 -0.399 0.000 0.638 351 A CB -0.949 17.612 19.000 -0.731 0.000 0.823 351 A HN 0.666 nan 8.150 nan 0.000 0.451 352 F N -1.921 118.037 119.950 0.012 0.000 2.530 352 F HA 0.208 4.735 4.527 -0.001 0.000 0.292 352 F C 2.375 178.178 175.800 0.004 0.000 1.109 352 F CA 0.784 58.780 58.000 -0.006 0.000 1.450 352 F CB -0.040 38.950 39.000 -0.018 0.000 1.114 352 F HN 0.060 nan 8.300 nan 0.000 0.560 353 R N 0.637 121.226 120.500 0.149 0.000 2.210 353 R HA 0.244 4.584 4.340 -0.001 0.000 0.203 353 R C 0.849 177.185 176.300 0.060 0.000 1.010 353 R CA 0.789 56.949 56.100 0.100 0.000 1.008 353 R CB -0.175 30.181 30.300 0.092 0.000 0.923 353 R HN 0.381 nan 8.270 nan 0.000 0.469 354 G N 0.774 109.595 108.800 0.034 0.000 2.760 354 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.246 354 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.246 354 G C -1.345 173.575 174.900 0.034 0.000 1.359 354 G CA -0.092 45.023 45.100 0.025 0.000 0.861 354 G HN 0.363 nan 8.290 nan 0.000 0.541 355 D N -1.767 118.655 120.400 0.036 0.000 2.977 355 D HA 0.628 5.267 4.640 -0.001 0.000 0.220 355 D C 1.217 177.540 176.300 0.039 0.000 1.267 355 D CA 0.498 54.525 54.000 0.044 0.000 0.884 355 D CB 1.539 42.367 40.800 0.047 0.000 1.667 355 D HN 0.788 nan 8.370 nan 0.000 0.536 356 S N 2.322 118.055 115.700 0.054 0.000 2.388 356 S HA -0.062 4.407 4.470 -0.001 0.000 0.223 356 S C 2.006 176.591 174.600 -0.025 0.000 1.034 356 S CA 0.077 58.306 58.200 0.049 0.000 0.963 356 S CB -0.503 62.742 63.200 0.075 0.000 0.827 356 S HN 0.545 nan 8.310 nan 0.000 0.481 357 F N 3.816 123.678 119.950 -0.146 0.000 2.134 357 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 357 F C 2.266 177.832 175.800 -0.391 0.000 1.097 357 F CA 1.560 59.432 58.000 -0.215 0.000 1.264 357 F CB -0.277 38.659 39.000 -0.107 0.000 1.001 357 F HN 0.382 nan 8.300 nan 0.000 0.479 358 T N -2.940 111.406 114.554 -0.346 0.000 3.206 358 T HA 0.129 4.478 4.350 -0.001 0.000 0.253 358 T C -0.191 174.357 174.700 -0.253 0.000 1.042 358 T CA 0.189 62.060 62.100 -0.382 0.000 0.931 358 T CB -1.333 67.458 68.868 -0.128 0.000 1.029 358 T HN 0.551 nan 8.240 nan 0.000 0.564 359 H N 0.549 119.590 119.070 -0.048 0.000 2.592 359 H HA -0.123 4.432 4.556 -0.001 0.000 0.323 359 H C -0.661 174.662 175.328 -0.009 0.000 1.117 359 H CA 0.661 56.694 56.048 -0.024 0.000 1.120 359 H CB -2.422 27.315 29.762 -0.041 0.000 1.561 359 H HN 0.361 nan 8.280 nan 0.000 0.409 360 T N 1.702 116.295 114.554 0.066 0.000 2.833 360 T HA 0.320 4.669 4.350 -0.001 0.000 0.297 360 T C -2.214 172.508 174.700 0.037 0.000 1.015 360 T CA -1.437 60.691 62.100 0.045 0.000 0.963 360 T CB 1.778 70.661 68.868 0.025 0.000 0.955 360 T HN 0.045 nan 8.240 nan 0.000 0.449 361 P HA 0.203 nan 4.420 nan 0.000 0.270 361 P C -2.492 174.814 177.300 0.010 0.000 1.223 361 P CA -1.334 61.781 63.100 0.024 0.000 0.785 361 P CB -0.363 31.348 31.700 0.018 0.000 0.923 362 P HA 0.063 nan 4.420 nan 0.000 0.271 362 P C -0.506 176.791 177.300 -0.005 0.000 1.216 362 P CA -0.165 62.943 63.100 0.013 0.000 0.771 362 P CB 0.386 32.110 31.700 0.040 0.000 0.864 363 L N 3.260 124.453 121.223 -0.050 0.000 2.410 363 L HA 0.140 4.479 4.340 -0.001 0.000 0.273 363 L C 0.271 177.154 176.870 0.022 0.000 1.144 363 L CA 0.137 54.935 54.840 -0.069 0.000 0.863 363 L CB -0.453 41.466 42.059 -0.233 0.000 1.140 363 L HN 0.286 nan 8.230 nan 0.000 0.463 364 D N 7.483 127.888 120.400 0.008 0.000 2.338 364 D HA 0.169 4.809 4.640 -0.001 0.000 0.255 364 D C -1.638 174.669 176.300 0.011 0.000 1.237 364 D CA -1.880 52.130 54.000 0.017 0.000 0.883 364 D CB 1.194 41.992 40.800 -0.003 0.000 1.087 364 D HN 0.362 nan 8.370 nan 0.000 0.485 365 P HA -0.276 nan 4.420 nan 0.000 0.222 365 P C 1.141 178.395 177.300 -0.077 0.000 1.154 365 P CA 1.303 64.388 63.100 -0.026 0.000 0.874 365 P CB 0.221 31.862 31.700 -0.098 0.000 0.787 366 Q N 0.101 119.867 119.800 -0.056 0.000 2.364 366 Q HA -0.157 4.182 4.340 -0.001 0.000 0.209 366 Q C 1.747 177.717 176.000 -0.050 0.000 0.977 366 Q CA 1.394 57.166 55.803 -0.052 0.000 0.885 366 Q CB -0.713 28.004 28.738 -0.036 0.000 0.941 366 Q HN 0.374 nan 8.270 nan 0.000 0.464 367 E N -0.804 119.366 120.200 -0.050 0.000 2.502 367 E HA -0.019 4.330 4.350 -0.001 0.000 0.194 367 E C 1.225 177.785 176.600 -0.068 0.000 1.062 367 E CA 0.041 56.412 56.400 -0.048 0.000 0.867 367 E CB 0.138 29.814 29.700 -0.039 0.000 0.888 367 E HN 0.401 nan 8.360 nan 0.000 0.510 368 L N 0.785 121.951 121.223 -0.094 0.000 2.313 368 L HA -0.095 4.244 4.340 -0.001 0.000 0.214 368 L C 1.410 178.207 176.870 -0.122 0.000 1.119 368 L CA 0.538 55.303 54.840 -0.124 0.000 0.809 368 L CB 0.000 41.955 42.059 -0.174 0.000 0.933 368 L HN -0.020 nan 8.230 nan 0.000 0.449 369 D N 0.550 120.900 120.400 -0.083 0.000 2.384 369 D HA -0.133 4.506 4.640 -0.001 0.000 0.222 369 D C 2.038 178.297 176.300 -0.068 0.000 0.976 369 D CA 0.927 54.888 54.000 -0.064 0.000 0.915 369 D CB -0.008 40.775 40.800 -0.029 0.000 0.896 369 D HN 0.501 nan 8.370 nan 0.000 0.523 370 I N -2.148 118.383 120.570 -0.066 0.000 2.676 370 I HA -0.119 4.050 4.170 -0.001 0.000 0.259 370 I C 1.691 177.770 176.117 -0.063 0.000 1.194 370 I CA 1.039 62.314 61.300 -0.042 0.000 1.473 370 I CB -0.383 37.613 38.000 -0.008 0.000 1.096 370 I HN -0.146 nan 8.210 nan 0.000 0.443 371 L N 0.701 121.834 121.223 -0.149 0.000 2.622 371 L HA 0.029 4.368 4.340 -0.001 0.000 0.233 371 L C 2.168 178.912 176.870 -0.210 0.000 1.156 371 L CA 0.543 55.243 54.840 -0.234 0.000 0.866 371 L CB -0.726 41.035 42.059 -0.496 0.000 0.980 371 L HN 0.253 nan 8.230 nan 0.000 0.448 372 K N -0.098 120.219 120.400 -0.139 0.000 2.281 372 K HA -0.164 4.156 4.320 -0.001 0.000 0.203 372 K C 2.009 178.577 176.600 -0.053 0.000 1.046 372 K CA 1.828 58.057 56.287 -0.095 0.000 0.938 372 K CB -0.210 32.253 32.500 -0.062 0.000 0.737 372 K HN 0.462 nan 8.250 nan 0.000 0.458 373 T N -2.003 112.533 114.554 -0.030 0.000 3.100 373 T HA 0.067 4.416 4.350 -0.001 0.000 0.253 373 T C 0.754 175.466 174.700 0.020 0.000 1.118 373 T CA -0.241 61.859 62.100 -0.000 0.000 1.058 373 T CB -0.008 68.869 68.868 0.015 0.000 0.953 373 T HN -0.215 nan 8.240 nan 0.000 0.515 374 V N 2.288 122.218 119.914 0.026 0.000 2.446 374 V HA 0.507 4.627 4.120 -0.001 0.000 0.276 374 V C 1.555 177.692 176.094 0.072 0.000 1.030 374 V CA 0.652 62.994 62.300 0.070 0.000 1.033 374 V CB 0.030 31.922 31.823 0.114 0.000 0.993 374 V HN 0.665 nan 8.190 nan 0.000 0.477 375 K N 4.084 124.518 120.400 0.057 0.000 2.348 375 K HA 0.286 4.606 4.320 -0.001 0.000 0.194 375 K C 0.681 177.306 176.600 0.042 0.000 1.052 375 K CA 0.717 57.028 56.287 0.040 0.000 1.004 375 K CB 0.466 32.981 32.500 0.026 0.000 0.873 375 K HN 0.772 nan 8.250 nan 0.000 0.523 376 E N -0.351 119.881 120.200 0.053 0.000 2.321 376 E HA 0.569 4.918 4.350 -0.001 0.000 0.278 376 E C -1.833 174.798 176.600 0.051 0.000 0.902 376 E CA -0.674 55.754 56.400 0.046 0.000 0.758 376 E CB 1.721 31.446 29.700 0.042 0.000 1.213 376 E HN 0.192 nan 8.360 nan 0.000 0.426 377 I N 3.951 124.543 120.570 0.037 0.000 2.468 377 I HA 0.148 4.317 4.170 -0.001 0.000 0.285 377 I C 1.289 177.422 176.117 0.026 0.000 1.039 377 I CA -0.442 60.873 61.300 0.026 0.000 1.074 377 I CB 2.100 40.096 38.000 -0.005 0.000 1.228 377 I HN 0.789 nan 8.210 nan 0.000 0.436 378 T N 1.463 116.033 114.554 0.028 0.000 2.951 378 T HA 0.043 4.392 4.350 -0.001 0.000 0.268 378 T C 1.134 175.857 174.700 0.037 0.000 1.073 378 T CA 0.887 63.008 62.100 0.034 0.000 1.134 378 T CB -0.003 68.885 68.868 0.035 0.000 0.884 378 T HN 0.644 nan 8.240 nan 0.000 0.479 379 G N 1.280 110.084 108.800 0.006 0.000 3.137 379 G HA2 0.529 4.489 3.960 -0.001 0.000 0.163 379 G HA3 0.529 4.489 3.960 -0.001 0.000 0.163 379 G C -0.235 174.707 174.900 0.070 0.000 1.602 379 G CA -0.498 44.605 45.100 0.004 0.000 1.067 379 G HN 0.605 nan 8.290 nan 0.000 0.568 380 F N -2.051 117.915 119.950 0.026 0.000 2.618 380 F HA 0.814 5.341 4.527 -0.001 0.000 0.332 380 F C -1.046 174.732 175.800 -0.038 0.000 1.061 380 F CA -1.667 56.331 58.000 -0.004 0.000 0.974 380 F CB 1.773 40.770 39.000 -0.004 0.000 1.310 380 F HN 0.373 nan 8.300 nan 0.000 0.491 381 L N 2.981 124.314 121.223 0.184 0.000 2.349 381 L HA 0.681 5.020 4.340 -0.001 0.000 0.278 381 L C -1.834 175.090 176.870 0.090 0.000 0.996 381 L CA -0.843 53.999 54.840 0.003 0.000 0.825 381 L CB 1.472 43.397 42.059 -0.222 0.000 1.243 381 L HN 0.788 nan 8.230 nan 0.000 0.412 382 L N 6.837 128.106 121.223 0.077 0.000 2.342 382 L HA 0.640 4.980 4.340 -0.001 0.000 0.276 382 L C -1.313 175.561 176.870 0.006 0.000 0.997 382 L CA -0.098 54.757 54.840 0.025 0.000 0.838 382 L CB 1.266 43.324 42.059 -0.001 0.000 1.224 382 L HN 0.561 nan 8.230 nan 0.000 0.416 383 I N 5.159 125.722 120.570 -0.013 0.000 2.354 383 I HA 0.352 4.522 4.170 -0.001 0.000 0.286 383 I C 0.345 176.500 176.117 0.064 0.000 1.007 383 I CA -0.070 61.260 61.300 0.049 0.000 1.167 383 I CB 1.543 39.514 38.000 -0.048 0.000 1.320 383 I HN 0.668 nan 8.210 nan 0.000 0.458 384 Q N 4.745 124.622 119.800 0.128 0.000 2.171 384 Q HA 0.523 4.862 4.340 -0.001 0.000 0.218 384 Q C -0.113 175.995 176.000 0.181 0.000 0.822 384 Q CA -0.218 55.652 55.803 0.111 0.000 0.987 384 Q CB 1.539 30.321 28.738 0.074 0.000 1.144 384 Q HN 0.790 nan 8.270 nan 0.000 0.494 385 A N 0.397 123.399 122.820 0.304 0.000 2.606 385 A HA 0.707 5.026 4.320 -0.001 0.000 0.293 385 A C -2.273 175.629 177.584 0.530 0.000 1.082 385 A CA -0.503 51.748 52.037 0.356 0.000 0.685 385 A CB 1.537 20.806 19.000 0.449 0.000 1.284 385 A HN 0.266 nan 8.150 nan 0.000 0.408 386 W N 1.296 122.523 121.300 -0.120 0.000 3.571 386 W HA 0.413 5.073 4.660 -0.000 0.000 0.294 386 W C -3.149 173.098 176.519 -0.454 0.000 1.257 386 W CA -1.528 55.685 57.345 -0.220 0.000 1.206 386 W CB 1.663 31.107 29.460 -0.026 0.000 1.325 386 W HN 0.561 nan 8.180 nan 0.000 0.546 387 P HA -0.021 nan 4.420 nan 0.000 0.263 387 P C 0.534 177.678 177.300 -0.260 0.000 1.195 387 P CA 0.780 63.510 63.100 -0.617 0.000 0.762 387 P CB 0.722 32.065 31.700 -0.595 0.000 0.799 388 E N 3.072 123.161 120.200 -0.185 0.000 2.160 388 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 388 E C 1.175 177.756 176.600 -0.032 0.000 0.991 388 E CA 1.459 57.816 56.400 -0.071 0.000 0.810 388 E CB -0.145 29.517 29.700 -0.063 0.000 0.742 388 E HN 0.466 nan 8.360 nan 0.000 0.466 389 N N -0.004 118.662 118.700 -0.057 0.000 2.314 389 N HA -0.030 4.709 4.740 -0.001 0.000 0.200 389 N C -0.370 175.131 175.510 -0.014 0.000 1.135 389 N CA 0.111 53.143 53.050 -0.030 0.000 0.835 389 N CB 0.290 38.754 38.487 -0.039 0.000 0.989 389 N HN -0.111 nan 8.380 nan 0.000 0.478 390 R N 0.660 121.166 120.500 0.009 0.000 2.229 390 R HA 0.160 4.499 4.340 -0.001 0.000 0.328 390 R C 0.632 177.021 176.300 0.149 0.000 1.009 390 R CA 0.062 56.211 56.100 0.080 0.000 0.864 390 R CB 0.951 31.328 30.300 0.129 0.000 1.085 390 R HN 0.340 nan 8.270 nan 0.000 0.453 391 T N -2.036 112.572 114.554 0.091 0.000 3.129 391 T HA 0.101 4.450 4.350 -0.001 0.000 0.251 391 T C 0.218 174.985 174.700 0.111 0.000 1.117 391 T CA 0.190 62.344 62.100 0.090 0.000 1.034 391 T CB 0.184 69.083 68.868 0.052 0.000 0.968 391 T HN 0.292 nan 8.240 nan 0.000 0.526 392 D N -0.003 120.489 120.400 0.154 0.000 2.570 392 D HA 0.430 5.070 4.640 -0.001 0.000 0.244 392 D C -0.495 175.955 176.300 0.250 0.000 1.178 392 D CA -0.788 53.311 54.000 0.165 0.000 0.881 392 D CB 1.932 42.792 40.800 0.100 0.000 1.453 392 D HN 0.069 nan 8.370 nan 0.000 0.447 393 L N 2.102 123.412 121.223 0.145 0.000 3.064 393 L HA 0.192 4.531 4.340 -0.001 0.000 0.233 393 L C 1.140 178.177 176.870 0.279 0.000 1.333 393 L CA -0.278 54.631 54.840 0.115 0.000 1.140 393 L CB -0.252 41.719 42.059 -0.147 0.000 1.519 393 L HN 0.322 nan 8.230 nan 0.000 0.493 394 H N 1.543 120.714 119.070 0.168 0.000 2.460 394 H HA -0.181 4.374 4.556 -0.001 0.000 0.297 394 H C 2.191 177.558 175.328 0.064 0.000 1.103 394 H CA 1.370 57.474 56.048 0.093 0.000 1.292 394 H CB 0.266 30.076 29.762 0.079 0.000 1.376 394 H HN 0.514 nan 8.280 nan 0.000 0.531 395 A N -0.534 122.413 122.820 0.212 0.000 2.076 395 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 395 A C 1.309 178.716 177.584 -0.295 0.000 1.160 395 A CA 1.174 53.188 52.037 -0.039 0.000 0.653 395 A CB -0.625 18.366 19.000 -0.015 0.000 0.801 395 A HN 0.390 nan 8.150 nan 0.000 0.455 396 F N -0.131 119.844 119.950 0.043 0.000 2.708 396 F HA 0.144 4.671 4.527 -0.001 0.000 0.300 396 F C 1.780 177.508 175.800 -0.121 0.000 1.118 396 F CA 0.223 58.195 58.000 -0.046 0.000 1.307 396 F CB 0.233 39.189 39.000 -0.074 0.000 0.986 396 F HN 0.481 nan 8.300 nan 0.000 0.522 397 E N -0.220 119.960 120.200 -0.033 0.000 2.204 397 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 397 E C 0.700 177.217 176.600 -0.138 0.000 0.990 397 E CA 1.256 57.559 56.400 -0.161 0.000 0.821 397 E CB -0.211 29.303 29.700 -0.309 0.000 0.750 397 E HN 0.292 nan 8.360 nan 0.000 0.477 398 N N 0.900 119.554 118.700 -0.076 0.000 2.276 398 N HA 0.089 4.828 4.740 -0.001 0.000 0.212 398 N C -0.366 175.130 175.510 -0.023 0.000 1.127 398 N CA -0.140 52.876 53.050 -0.058 0.000 0.834 398 N CB 0.466 38.927 38.487 -0.045 0.000 1.014 398 N HN 0.189 nan 8.380 nan 0.000 0.491 399 L N 1.385 122.602 121.223 -0.009 0.000 2.361 399 L HA 0.108 4.447 4.340 -0.001 0.000 0.278 399 L C 1.126 177.971 176.870 -0.041 0.000 1.113 399 L CA 0.595 55.443 54.840 0.013 0.000 0.849 399 L CB 0.585 42.672 42.059 0.046 0.000 1.155 399 L HN 0.025 nan 8.230 nan 0.000 0.452 400 E N 5.357 125.549 120.200 -0.014 0.000 2.290 400 E HA 0.260 4.610 4.350 -0.001 0.000 0.197 400 E C -0.530 176.073 176.600 0.006 0.000 0.948 400 E CA 0.448 56.840 56.400 -0.014 0.000 0.895 400 E CB 0.622 30.321 29.700 -0.001 0.000 0.865 400 E HN 0.581 nan 8.360 nan 0.000 0.486 401 I N 1.349 121.929 120.570 0.017 0.000 2.586 401 I HA 0.365 4.534 4.170 -0.001 0.000 0.288 401 I C -0.921 175.218 176.117 0.038 0.000 1.147 401 I CA -0.630 60.691 61.300 0.036 0.000 1.047 401 I CB 1.911 39.934 38.000 0.039 0.000 1.244 401 I HN -0.119 nan 8.210 nan 0.000 0.429 402 I N 5.549 126.152 120.570 0.056 0.000 2.355 402 I HA 0.404 4.574 4.170 -0.001 0.000 0.288 402 I C 1.171 177.335 176.117 0.079 0.000 0.999 402 I CA -0.498 60.838 61.300 0.060 0.000 1.163 402 I CB 1.716 39.758 38.000 0.071 0.000 1.316 402 I HN 0.598 nan 8.210 nan 0.000 0.454 403 R N 4.007 124.548 120.500 0.068 0.000 2.246 403 R HA 0.110 4.449 4.340 -0.001 0.000 0.199 403 R C 1.384 177.727 176.300 0.072 0.000 0.984 403 R CA 0.573 56.713 56.100 0.067 0.000 1.015 403 R CB 0.100 30.432 30.300 0.054 0.000 0.930 403 R HN 0.999 nan 8.270 nan 0.000 0.475 404 G N 2.420 111.274 108.800 0.090 0.000 2.321 404 G HA2 -0.369 3.591 3.960 -0.001 0.000 0.287 404 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.287 404 G C 0.757 175.709 174.900 0.087 0.000 1.018 404 G CA 1.041 46.203 45.100 0.104 0.000 0.855 404 G HN 0.410 nan 8.290 nan 0.000 0.507 405 R N 0.044 120.593 120.500 0.082 0.000 2.115 405 R HA 0.061 4.400 4.340 -0.001 0.000 0.230 405 R C 1.469 177.821 176.300 0.086 0.000 1.111 405 R CA 1.904 58.045 56.100 0.067 0.000 0.976 405 R CB -0.069 30.264 30.300 0.054 0.000 0.870 405 R HN 0.634 nan 8.270 nan 0.000 0.445 406 T N -1.410 113.227 114.554 0.138 0.000 2.863 406 T HA 0.552 4.902 4.350 -0.001 0.000 0.285 406 T C -0.919 173.985 174.700 0.339 0.000 1.009 406 T CA -1.039 61.180 62.100 0.199 0.000 0.989 406 T CB 2.371 71.366 68.868 0.212 0.000 1.004 406 T HN 0.033 nan 8.240 nan 0.000 0.455 407 K N 1.534 122.055 120.400 0.202 0.000 2.371 407 K HA 0.432 4.751 4.320 -0.001 0.000 0.251 407 K C -0.612 175.766 176.600 -0.371 0.000 0.934 407 K CA -0.949 55.326 56.287 -0.020 0.000 0.798 407 K CB 2.280 34.743 32.500 -0.060 0.000 1.204 407 K HN 0.706 nan 8.250 nan 0.000 0.427 408 Q N 3.004 122.194 119.800 -1.017 0.000 2.255 408 Q HA -0.083 4.256 4.340 -0.001 0.000 0.280 408 Q C -0.461 175.385 176.000 -0.257 0.000 1.068 408 Q CA 0.802 56.050 55.803 -0.925 0.000 0.911 408 Q CB 0.005 28.102 28.738 -1.068 0.000 1.157 408 Q HN 0.626 nan 8.270 nan 0.000 0.380 409 H N 2.937 121.927 119.070 -0.134 0.000 2.861 409 H HA -0.232 4.323 4.556 -0.001 0.000 0.289 409 H C 0.986 176.289 175.328 -0.041 0.000 1.176 409 H CA 1.371 57.400 56.048 -0.030 0.000 1.146 409 H CB -1.657 28.131 29.762 0.042 0.000 1.330 409 H HN 1.149 nan 8.280 nan 0.000 0.379 410 G N -0.432 108.377 108.800 0.016 0.000 2.168 410 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.263 410 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.263 410 G C 0.755 175.593 174.900 -0.104 0.000 0.977 410 G CA 1.233 46.317 45.100 -0.027 0.000 0.659 410 G HN 0.608 nan 8.290 nan 0.000 0.533 411 Q N -1.963 117.739 119.800 -0.164 0.000 2.427 411 Q HA 0.382 4.721 4.340 -0.001 0.000 0.249 411 Q C -0.250 175.422 176.000 -0.546 0.000 0.783 411 Q CA -0.150 55.402 55.803 -0.419 0.000 0.978 411 Q CB 0.804 29.146 28.738 -0.660 0.000 1.273 411 Q HN 0.382 nan 8.270 nan 0.000 0.524 412 F N 0.977 120.831 119.950 -0.160 0.000 2.427 412 F HA 0.266 4.792 4.527 -0.001 0.000 0.346 412 F C 1.023 176.713 175.800 -0.184 0.000 1.120 412 F CA -0.425 57.474 58.000 -0.167 0.000 1.033 412 F CB 1.920 40.818 39.000 -0.170 0.000 1.126 412 F HN 0.011 nan 8.300 nan 0.000 0.462 413 S N 1.803 117.553 115.700 0.083 0.000 2.502 413 S HA 0.317 4.787 4.470 -0.001 0.000 0.215 413 S C -0.204 174.496 174.600 0.167 0.000 1.009 413 S CA -0.097 58.186 58.200 0.139 0.000 0.908 413 S CB 0.267 63.535 63.200 0.114 0.000 0.801 413 S HN 0.445 nan 8.310 nan 0.000 0.505 414 L N 1.106 122.404 121.223 0.125 0.000 2.470 414 L HA 0.823 5.163 4.340 -0.001 0.000 0.268 414 L C -1.401 175.481 176.870 0.021 0.000 0.964 414 L CA -0.688 54.197 54.840 0.076 0.000 0.839 414 L CB 1.583 43.694 42.059 0.087 0.000 1.276 414 L HN 0.175 nan 8.230 nan 0.000 0.403 415 A N 4.433 127.233 122.820 -0.033 0.000 2.427 415 A HA 0.866 5.185 4.320 -0.001 0.000 0.298 415 A C -1.790 175.734 177.584 -0.099 0.000 1.036 415 A CA -0.524 51.449 52.037 -0.107 0.000 0.701 415 A CB 1.960 20.846 19.000 -0.190 0.000 1.250 415 A HN 0.560 nan 8.150 nan 0.000 0.412 416 V N 2.762 122.615 119.914 -0.102 0.000 2.524 416 V HA 0.521 4.640 4.120 -0.001 0.000 0.297 416 V C -0.903 175.148 176.094 -0.072 0.000 1.035 416 V CA -0.443 61.805 62.300 -0.086 0.000 0.867 416 V CB 1.686 33.463 31.823 -0.076 0.000 1.004 416 V HN 0.759 nan 8.190 nan 0.000 0.426 417 V N 2.932 122.815 119.914 -0.051 0.000 2.447 417 V HA 0.447 4.567 4.120 -0.001 0.000 0.292 417 V C 0.484 176.574 176.094 -0.007 0.000 1.021 417 V CA -0.505 61.770 62.300 -0.041 0.000 0.850 417 V CB 1.408 33.199 31.823 -0.054 0.000 1.005 417 V HN 0.974 nan 8.190 nan 0.000 0.426 418 S N 3.863 119.559 115.700 -0.006 0.000 3.706 418 S HA -0.136 4.333 4.470 -0.001 0.000 0.363 418 S C -0.006 174.613 174.600 0.031 0.000 0.999 418 S CA 0.579 58.785 58.200 0.010 0.000 1.143 418 S CB -1.001 62.205 63.200 0.010 0.000 0.902 418 S HN 0.585 nan 8.310 nan 0.000 0.476 419 L N 0.285 121.528 121.223 0.034 0.000 2.400 419 L HA 0.499 4.839 4.340 -0.001 0.000 0.264 419 L C 1.414 178.320 176.870 0.059 0.000 1.061 419 L CA -0.701 54.178 54.840 0.064 0.000 0.799 419 L CB 0.430 42.522 42.059 0.055 0.000 1.240 419 L HN 0.089 nan 8.230 nan 0.000 0.461 420 N N 0.293 119.042 118.700 0.082 0.000 2.322 420 N HA 0.129 4.868 4.740 -0.001 0.000 0.194 420 N C 0.172 175.730 175.510 0.081 0.000 1.126 420 N CA -0.250 52.841 53.050 0.068 0.000 0.845 420 N CB -0.219 38.301 38.487 0.056 0.000 0.976 420 N HN 0.482 nan 8.380 nan 0.000 0.475 421 I N -1.702 118.925 120.570 0.094 0.000 2.948 421 I HA 0.041 4.210 4.170 -0.001 0.000 0.290 421 I C 1.438 177.614 176.117 0.097 0.000 1.226 421 I CA 0.049 61.409 61.300 0.099 0.000 1.413 421 I CB 0.664 38.707 38.000 0.071 0.000 1.352 421 I HN -0.008 nan 8.210 nan 0.000 0.597 422 T N 0.047 114.673 114.554 0.119 0.000 3.023 422 T HA 0.189 4.539 4.350 -0.001 0.000 0.249 422 T C 0.682 175.532 174.700 0.249 0.000 1.050 422 T CA 0.394 62.585 62.100 0.151 0.000 1.088 422 T CB -0.189 68.768 68.868 0.148 0.000 0.946 422 T HN 0.895 nan 8.240 nan 0.000 0.480 423 S N -0.484 115.351 115.700 0.225 0.000 2.588 423 S HA 0.631 5.100 4.470 -0.001 0.000 0.275 423 S C 0.492 175.204 174.600 0.185 0.000 1.130 423 S CA -1.005 57.350 58.200 0.259 0.000 0.855 423 S CB 1.439 64.727 63.200 0.147 0.000 1.116 423 S HN 0.104 nan 8.310 nan 0.000 0.472 424 L N 1.331 122.692 121.223 0.230 0.000 2.044 424 L HA 0.243 4.582 4.340 -0.001 0.000 0.205 424 L C 2.162 179.107 176.870 0.125 0.000 1.075 424 L CA 1.154 56.113 54.840 0.199 0.000 0.747 424 L CB -1.060 41.217 42.059 0.364 0.000 0.903 424 L HN 1.227 nan 8.230 nan 0.000 0.435 425 G N 0.183 109.076 108.800 0.155 0.000 2.143 425 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.248 425 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.248 425 G C 0.362 175.148 174.900 -0.189 0.000 0.991 425 G CA -0.030 45.106 45.100 0.059 0.000 0.689 425 G HN 0.270 nan 8.290 nan 0.000 0.522 426 L N 0.351 121.272 121.223 -0.503 0.000 2.583 426 L HA 0.306 4.646 4.340 -0.001 0.000 0.239 426 L C 2.198 178.235 176.870 -1.388 0.000 1.347 426 L CA -0.526 53.784 54.840 -0.884 0.000 1.246 426 L CB -0.118 41.362 42.059 -0.964 0.000 1.496 426 L HN 0.154 nan 8.230 nan 0.000 0.413 427 R N -0.026 120.005 120.500 -0.781 0.000 2.119 427 R HA -0.165 4.175 4.340 -0.001 0.000 0.246 427 R C 1.989 178.076 176.300 -0.355 0.000 1.146 427 R CA 1.879 57.676 56.100 -0.506 0.000 0.962 427 R CB -0.108 30.054 30.300 -0.229 0.000 0.863 427 R HN 0.394 nan 8.270 nan 0.000 0.442 428 S N 0.093 115.608 115.700 -0.308 0.000 2.558 428 S HA 0.074 4.543 4.470 -0.001 0.000 0.217 428 S C 0.122 174.636 174.600 -0.143 0.000 0.975 428 S CA -0.359 57.743 58.200 -0.163 0.000 0.912 428 S CB 0.165 63.295 63.200 -0.118 0.000 0.776 428 S HN 0.071 nan 8.310 nan 0.000 0.526 429 L N 2.957 124.021 121.223 -0.265 0.000 2.638 429 L HA 0.136 4.475 4.340 -0.001 0.000 0.273 429 L C 0.740 177.619 176.870 0.014 0.000 1.147 429 L CA 0.850 55.596 54.840 -0.157 0.000 0.941 429 L CB 0.027 41.907 42.059 -0.297 0.000 1.251 429 L HN -0.048 nan 8.230 nan 0.000 0.479 430 K N 2.871 123.288 120.400 0.028 0.000 2.425 430 K HA 0.240 4.559 4.320 -0.001 0.000 0.201 430 K C -0.077 176.561 176.600 0.064 0.000 1.128 430 K CA 0.025 56.343 56.287 0.052 0.000 1.000 430 K CB 0.842 33.362 32.500 0.033 0.000 0.961 430 K HN 0.606 nan 8.250 nan 0.000 0.555 431 E N 0.991 121.236 120.200 0.075 0.000 2.308 431 E HA 0.377 4.726 4.350 -0.001 0.000 0.275 431 E C -1.569 175.114 176.600 0.137 0.000 0.890 431 E CA -0.539 55.922 56.400 0.102 0.000 0.754 431 E CB 1.750 31.499 29.700 0.081 0.000 1.207 431 E HN -0.020 nan 8.360 nan 0.000 0.426 432 I N 3.378 124.068 120.570 0.200 0.000 2.476 432 I HA 0.147 4.316 4.170 -0.001 0.000 0.281 432 I C 0.593 176.842 176.117 0.221 0.000 1.040 432 I CA -0.176 61.261 61.300 0.229 0.000 1.094 432 I CB 1.917 40.122 38.000 0.342 0.000 1.219 432 I HN 0.447 nan 8.210 nan 0.000 0.450 433 S N 2.657 118.440 115.700 0.138 0.000 2.436 433 S HA 0.030 4.499 4.470 -0.001 0.000 0.228 433 S C 0.331 174.968 174.600 0.062 0.000 1.014 433 S CA 0.798 59.059 58.200 0.102 0.000 0.950 433 S CB -0.073 63.171 63.200 0.073 0.000 0.784 433 S HN 0.707 nan 8.310 nan 0.000 0.504 434 D N -1.915 118.510 120.400 0.041 0.000 2.653 434 D HA 0.492 5.131 4.640 -0.001 0.000 0.258 434 D C -0.449 175.826 176.300 -0.042 0.000 1.252 434 D CA 0.813 54.798 54.000 -0.024 0.000 0.777 434 D CB 1.524 42.318 40.800 -0.010 0.000 1.339 434 D HN 0.295 nan 8.370 nan 0.000 0.422 435 G N 1.532 110.263 108.800 -0.115 0.000 2.716 435 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.686 435 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.686 435 G C -0.764 174.028 174.900 -0.181 0.000 1.337 435 G CA -0.441 44.575 45.100 -0.140 0.000 0.829 435 G HN 0.483 nan 8.290 nan 0.000 0.599 436 D N -0.880 119.372 120.400 -0.246 0.000 2.348 436 D HA 0.543 5.183 4.640 -0.001 0.000 0.249 436 D C 0.529 176.874 176.300 0.075 0.000 1.110 436 D CA -0.090 53.793 54.000 -0.194 0.000 0.967 436 D CB 1.785 42.350 40.800 -0.392 0.000 1.139 436 D HN 0.394 nan 8.370 nan 0.000 0.466 437 V N 1.441 121.409 119.914 0.091 0.000 2.581 437 V HA 0.501 4.621 4.120 -0.001 0.000 0.303 437 V C 0.016 176.124 176.094 0.023 0.000 1.041 437 V CA -0.775 61.551 62.300 0.043 0.000 0.907 437 V CB 1.924 33.652 31.823 -0.159 0.000 0.994 437 V HN 0.399 nan 8.190 nan 0.000 0.442 438 I N 5.180 125.720 120.570 -0.050 0.000 2.548 438 I HA 0.533 4.702 4.170 -0.001 0.000 0.287 438 I C -1.538 174.485 176.117 -0.156 0.000 1.103 438 I CA -0.413 60.799 61.300 -0.147 0.000 1.049 438 I CB 1.414 39.200 38.000 -0.358 0.000 1.232 438 I HN 0.421 nan 8.210 nan 0.000 0.429 439 I N 7.259 127.750 120.570 -0.131 0.000 2.495 439 I HA 0.324 4.493 4.170 -0.001 0.000 0.277 439 I C -0.298 175.777 176.117 -0.068 0.000 1.045 439 I CA -0.264 60.988 61.300 -0.080 0.000 1.135 439 I CB 1.033 39.009 38.000 -0.040 0.000 1.241 439 I HN 0.628 nan 8.210 nan 0.000 0.469 440 S N 2.628 118.285 115.700 -0.073 0.000 2.532 440 S HA 0.750 5.219 4.470 -0.001 0.000 0.299 440 S C 0.626 175.202 174.600 -0.039 0.000 1.105 440 S CA 0.083 58.247 58.200 -0.061 0.000 1.018 440 S CB 2.133 65.282 63.200 -0.086 0.000 1.021 440 S HN 1.159 nan 8.310 nan 0.000 0.483 441 G N 2.455 111.240 108.800 -0.025 0.000 2.147 441 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.244 441 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.244 441 G C -0.238 174.660 174.900 -0.004 0.000 1.005 441 G CA -0.148 44.943 45.100 -0.015 0.000 0.713 441 G HN 0.797 nan 8.290 nan 0.000 0.515 442 N N 1.001 119.702 118.700 0.001 0.000 2.807 442 N HA 0.166 4.905 4.740 -0.001 0.000 0.259 442 N C 1.707 177.227 175.510 0.017 0.000 1.149 442 N CA 0.556 53.614 53.050 0.014 0.000 1.042 442 N CB 0.681 39.181 38.487 0.021 0.000 1.367 442 N HN 0.806 nan 8.380 nan 0.000 0.516 443 K N 0.319 120.727 120.400 0.013 0.000 2.442 443 K HA -0.119 4.201 4.320 -0.001 0.000 0.199 443 K C 0.406 177.013 176.600 0.011 0.000 1.044 443 K CA 1.331 57.623 56.287 0.009 0.000 0.941 443 K CB -0.008 32.496 32.500 0.006 0.000 0.759 443 K HN 0.271 nan 8.250 nan 0.000 0.472 444 N N 0.134 118.847 118.700 0.021 0.000 2.205 444 N HA 0.089 4.828 4.740 -0.001 0.000 0.201 444 N C -0.817 174.713 175.510 0.033 0.000 1.128 444 N CA -0.504 52.561 53.050 0.024 0.000 0.867 444 N CB 0.439 38.946 38.487 0.034 0.000 0.996 444 N HN 0.038 nan 8.380 nan 0.000 0.503 445 L N 1.380 122.627 121.223 0.040 0.000 2.360 445 L HA 0.289 4.628 4.340 -0.001 0.000 0.276 445 L C -0.362 176.528 176.870 0.033 0.000 1.121 445 L CA -0.217 54.663 54.840 0.068 0.000 0.845 445 L CB 0.127 42.233 42.059 0.080 0.000 1.143 445 L HN 0.067 nan 8.230 nan 0.000 0.452 446 c N 3.188 121.806 118.600 0.030 0.000 2.656 446 c HA 0.504 5.073 4.570 -0.001 0.000 0.404 446 c C 0.499 174.603 174.090 0.023 0.000 1.423 446 c CA -0.130 56.097 56.329 -0.169 0.000 1.784 446 c CB 0.939 43.078 42.510 -0.619 0.000 2.093 446 c HN 0.985 nan 8.230 nan 0.000 0.492 447 Y N -1.449 118.867 120.300 0.028 0.000 4.138 447 Y HA -0.373 4.176 4.550 -0.002 0.000 0.347 447 Y C 1.914 177.805 175.900 -0.015 0.000 1.116 447 Y CA 1.171 59.271 58.100 -0.001 0.000 2.132 447 Y CB -2.183 36.281 38.460 0.007 0.000 0.967 447 Y HN 0.719 nan 8.280 nan 0.000 0.470 448 A N 0.184 123.121 122.820 0.195 0.000 2.024 448 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 448 A C 1.718 179.432 177.584 0.217 0.000 1.164 448 A CA 2.059 54.227 52.037 0.220 0.000 0.643 448 A CB -0.518 18.638 19.000 0.259 0.000 0.806 448 A HN 0.581 nan 8.150 nan 0.000 0.451 449 N N -0.823 117.959 118.700 0.136 0.000 2.327 449 N HA 0.035 4.775 4.740 -0.001 0.000 0.231 449 N C 1.101 176.635 175.510 0.040 0.000 1.130 449 N CA 0.885 54.011 53.050 0.127 0.000 0.845 449 N CB 0.018 38.553 38.487 0.079 0.000 1.073 449 N HN 0.514 nan 8.380 nan 0.000 0.496 450 T N -3.032 111.502 114.554 -0.034 0.000 2.990 450 T HA 0.164 4.514 4.350 -0.001 0.000 0.249 450 T C 0.910 175.485 174.700 -0.208 0.000 1.039 450 T CA -0.308 61.735 62.100 -0.094 0.000 1.036 450 T CB -0.264 68.564 68.868 -0.068 0.000 0.994 450 T HN 0.189 nan 8.240 nan 0.000 0.489 451 I N 0.062 120.404 120.570 -0.380 0.000 2.532 451 I HA 0.691 4.860 4.170 -0.001 0.000 0.292 451 I C 0.144 175.965 176.117 -0.493 0.000 1.014 451 I CA -0.945 60.002 61.300 -0.589 0.000 1.340 451 I CB 0.567 37.922 38.000 -1.074 0.000 1.422 451 I HN 0.138 nan 8.210 nan 0.000 0.528 452 N N 4.660 123.125 118.700 -0.391 0.000 2.448 452 N HA 0.162 4.901 4.740 -0.001 0.000 0.250 452 N C 0.032 175.347 175.510 -0.325 0.000 1.136 452 N CA -0.581 52.322 53.050 -0.245 0.000 0.953 452 N CB -0.363 38.027 38.487 -0.160 0.000 1.251 452 N HN 0.831 nan 8.380 nan 0.000 0.502 453 W N 1.223 122.354 121.300 -0.282 0.000 2.363 453 W HA -0.096 4.563 4.660 -0.001 0.000 0.296 453 W C 2.643 178.648 176.519 -0.857 0.000 1.212 453 W CA 2.156 59.207 57.345 -0.491 0.000 1.260 453 W CB -0.041 29.170 29.460 -0.414 0.000 1.131 453 W HN 0.711 nan 8.180 nan 0.000 0.530 454 K N 1.079 121.259 120.400 -0.367 0.000 2.228 454 K HA -0.226 4.094 4.320 -0.001 0.000 0.205 454 K C 1.724 178.226 176.600 -0.164 0.000 1.045 454 K CA 2.458 58.597 56.287 -0.245 0.000 0.931 454 K CB -1.642 30.867 32.500 0.015 0.000 0.727 454 K HN 0.365 nan 8.250 nan 0.000 0.458 455 K N 0.552 120.849 120.400 -0.170 0.000 2.432 455 K HA 0.356 4.675 4.320 -0.001 0.000 0.196 455 K C 2.074 178.631 176.600 -0.072 0.000 1.038 455 K CA 1.043 57.275 56.287 -0.092 0.000 0.986 455 K CB -0.370 32.072 32.500 -0.096 0.000 0.782 455 K HN 0.496 nan 8.250 nan 0.000 0.485 456 L N -0.762 120.378 121.223 -0.138 0.000 2.298 456 L HA 0.300 4.639 4.340 -0.001 0.000 0.209 456 L C 0.341 177.301 176.870 0.149 0.000 1.084 456 L CA -0.435 54.398 54.840 -0.013 0.000 0.816 456 L CB -0.151 41.909 42.059 0.002 0.000 0.967 456 L HN 0.177 nan 8.230 nan 0.000 0.460 457 F N 0.682 120.703 119.950 0.119 0.000 2.586 457 F HA 0.180 4.707 4.527 -0.001 0.000 0.344 457 F C 1.455 177.294 175.800 0.066 0.000 1.188 457 F CA 0.052 58.109 58.000 0.097 0.000 1.359 457 F CB 0.108 39.162 39.000 0.089 0.000 1.129 457 F HN -0.143 nan 8.300 nan 0.000 0.609 458 G N -0.268 108.686 108.800 0.256 0.000 3.581 458 G HA2 0.188 4.147 3.960 -0.001 0.000 0.248 458 G HA3 0.188 4.147 3.960 -0.001 0.000 0.248 458 G C 0.449 175.394 174.900 0.075 0.000 1.037 458 G CA 0.206 45.388 45.100 0.137 0.000 0.902 458 G HN 0.633 nan 8.290 nan 0.000 0.512 459 T N -0.572 114.005 114.554 0.038 0.000 1.938 459 T HA 0.478 4.827 4.350 -0.001 0.000 0.190 459 T C 1.428 176.122 174.700 -0.011 0.000 0.738 459 T CA 0.776 62.872 62.100 -0.007 0.000 1.390 459 T CB 0.757 69.596 68.868 -0.049 0.000 3.294 459 T HN 0.039 nan 8.240 nan 0.000 0.416 460 S N -1.085 114.582 115.700 -0.055 0.000 3.770 460 S HA 0.264 4.733 4.470 -0.001 0.000 0.238 460 S C 1.843 176.403 174.600 -0.066 0.000 1.143 460 S CA 0.651 58.828 58.200 -0.037 0.000 0.869 460 S CB -0.589 62.595 63.200 -0.026 0.000 1.057 460 S HN 0.631 nan 8.310 nan 0.000 0.507 461 G N 1.513 110.251 108.800 -0.104 0.000 2.813 461 G HA2 0.158 4.118 3.960 -0.001 0.000 0.209 461 G HA3 0.158 4.118 3.960 -0.001 0.000 0.209 461 G C 0.262 175.041 174.900 -0.202 0.000 1.150 461 G CA -0.130 44.897 45.100 -0.122 0.000 0.785 461 G HN 0.556 nan 8.290 nan 0.000 0.535 462 Q N 0.746 120.345 119.800 -0.336 0.000 2.368 462 Q HA 0.126 4.465 4.340 -0.001 0.000 0.331 462 Q C -0.195 175.457 176.000 -0.579 0.000 1.086 462 Q CA 0.967 56.377 55.803 -0.654 0.000 1.031 462 Q CB 0.180 28.185 28.738 -1.222 0.000 1.125 462 Q HN 0.559 nan 8.270 nan 0.000 0.389 463 K N -0.434 119.730 120.400 -0.394 0.000 2.532 463 K HA 0.573 4.892 4.320 -0.001 0.000 0.265 463 K C -1.070 175.548 176.600 0.031 0.000 0.948 463 K CA -0.988 55.267 56.287 -0.052 0.000 0.842 463 K CB 1.506 33.989 32.500 -0.030 0.000 1.392 463 K HN 0.494 nan 8.250 nan 0.000 0.436 464 T N -0.814 113.797 114.554 0.094 0.000 2.794 464 T HA 0.377 4.727 4.350 -0.001 0.000 0.280 464 T C -0.510 174.110 174.700 -0.134 0.000 0.987 464 T CA -0.987 61.032 62.100 -0.136 0.000 0.993 464 T CB 1.058 69.562 68.868 -0.605 0.000 0.939 464 T HN 0.486 nan 8.240 nan 0.000 0.449 465 K N 3.329 123.665 120.400 -0.108 0.000 2.263 465 K HA 0.431 4.751 4.320 -0.001 0.000 0.272 465 K C -0.646 175.885 176.600 -0.116 0.000 1.033 465 K CA -0.549 55.696 56.287 -0.069 0.000 0.884 465 K CB 0.962 33.460 32.500 -0.003 0.000 1.107 465 K HN 0.654 nan 8.250 nan 0.000 0.460 466 I N 6.710 127.227 120.570 -0.088 0.000 2.337 466 I HA 0.303 4.472 4.170 -0.001 0.000 0.285 466 I C -0.165 175.934 176.117 -0.029 0.000 1.041 466 I CA -0.680 60.586 61.300 -0.057 0.000 1.199 466 I CB 0.374 38.362 38.000 -0.020 0.000 1.370 466 I HN 0.435 nan 8.210 nan 0.000 0.470 467 I N 1.394 121.944 120.570 -0.034 0.000 2.582 467 I HA 0.537 4.706 4.170 -0.001 0.000 0.292 467 I C 0.537 176.640 176.117 -0.024 0.000 1.066 467 I CA -0.697 60.587 61.300 -0.027 0.000 1.053 467 I CB 2.085 40.065 38.000 -0.034 0.000 1.241 467 I HN 0.424 nan 8.210 nan 0.000 0.421 468 S N 2.238 117.928 115.700 -0.017 0.000 3.521 468 S HA -0.172 4.298 4.470 -0.001 0.000 0.328 468 S C 0.217 174.812 174.600 -0.009 0.000 1.165 468 S CA 0.793 58.985 58.200 -0.014 0.000 0.941 468 S CB -2.008 61.182 63.200 -0.017 0.000 0.951 468 S HN 0.877 nan 8.310 nan 0.000 0.539 469 N N 0.944 119.641 118.700 -0.005 0.000 2.448 469 N HA 0.314 5.054 4.740 -0.001 0.000 0.274 469 N C 0.496 176.005 175.510 -0.003 0.000 1.239 469 N CA -0.715 52.336 53.050 0.002 0.000 0.982 469 N CB 0.355 38.850 38.487 0.013 0.000 1.199 469 N HN 0.406 nan 8.380 nan 0.000 0.576 470 R N -0.221 120.277 120.500 -0.004 0.000 2.640 470 R HA 0.121 4.460 4.340 -0.001 0.000 0.270 470 R C 0.523 176.810 176.300 -0.022 0.000 1.024 470 R CA 0.027 56.118 56.100 -0.015 0.000 1.085 470 R CB -0.113 30.175 30.300 -0.021 0.000 0.963 470 R HN 0.629 nan 8.270 nan 0.000 0.426 471 G N 2.380 111.165 108.800 -0.024 0.000 2.441 471 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.243 471 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.243 471 G C 0.119 174.996 174.900 -0.039 0.000 1.281 471 G CA -0.476 44.608 45.100 -0.025 0.000 0.854 471 G HN 0.912 nan 8.290 nan 0.000 0.560 472 E N 1.311 121.489 120.200 -0.037 0.000 2.118 472 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 472 E C 2.174 178.744 176.600 -0.050 0.000 0.992 472 E CA 1.330 57.701 56.400 -0.049 0.000 0.804 472 E CB 0.070 29.749 29.700 -0.035 0.000 0.741 472 E HN 0.576 nan 8.360 nan 0.000 0.458 473 N N 0.018 118.696 118.700 -0.036 0.000 2.084 473 N HA -0.160 4.579 4.740 -0.001 0.000 0.190 473 N C 1.889 177.377 175.510 -0.035 0.000 1.030 473 N CA 1.621 54.652 53.050 -0.032 0.000 0.849 473 N CB -0.207 38.266 38.487 -0.023 0.000 1.012 473 N HN 0.081 nan 8.380 nan 0.000 0.423 474 S N -0.915 114.763 115.700 -0.036 0.000 2.423 474 S HA -0.083 4.386 4.470 -0.001 0.000 0.231 474 S C 2.224 176.792 174.600 -0.054 0.000 1.014 474 S CA 0.890 59.069 58.200 -0.036 0.000 0.965 474 S CB -0.778 62.405 63.200 -0.029 0.000 0.785 474 S HN 0.421 nan 8.310 nan 0.000 0.495 475 c N 1.866 120.419 118.600 -0.079 0.000 2.432 475 c HA 0.117 4.686 4.570 -0.001 0.000 0.277 475 c C 3.434 177.461 174.090 -0.105 0.000 1.249 475 c CA 1.345 57.597 56.329 -0.128 0.000 1.725 475 c CB -1.455 40.932 42.510 -0.205 0.000 2.028 475 c HN 0.865 nan 8.230 nan 0.000 0.477 476 K N 0.487 120.840 120.400 -0.079 0.000 2.097 476 K HA 0.133 4.453 4.320 -0.001 0.000 0.205 476 K C 2.049 178.627 176.600 -0.037 0.000 1.050 476 K CA 1.684 57.938 56.287 -0.055 0.000 0.938 476 K CB -1.044 31.430 32.500 -0.043 0.000 0.718 476 K HN 0.599 nan 8.250 nan 0.000 0.442 477 A N 1.339 124.138 122.820 -0.033 0.000 2.015 477 A HA -0.052 4.268 4.320 -0.001 0.000 0.219 477 A C 2.312 179.886 177.584 -0.017 0.000 1.163 477 A CA 2.167 54.191 52.037 -0.022 0.000 0.646 477 A CB -0.623 18.366 19.000 -0.020 0.000 0.806 477 A HN 0.726 nan 8.150 nan 0.000 0.448 478 T N -5.195 109.346 114.554 -0.021 0.000 3.145 478 T HA 0.447 4.796 4.350 -0.001 0.000 0.255 478 T C 1.219 175.918 174.700 -0.001 0.000 1.039 478 T CA 0.942 63.036 62.100 -0.010 0.000 0.928 478 T CB 0.163 69.025 68.868 -0.010 0.000 1.029 478 T HN 1.604 nan 8.240 nan 0.000 0.554 479 G N 1.635 110.432 108.800 -0.006 0.000 2.179 479 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.260 479 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.260 479 G C 0.062 174.982 174.900 0.034 0.000 0.977 479 G CA -0.013 45.096 45.100 0.013 0.000 0.641 479 G HN 0.632 nan 8.290 nan 0.000 0.533 480 Q N 0.378 120.172 119.800 -0.010 0.000 2.664 480 Q HA 0.586 4.925 4.340 -0.001 0.000 0.223 480 Q C -0.218 175.662 176.000 -0.201 0.000 1.298 480 Q CA 0.028 55.804 55.803 -0.046 0.000 0.965 480 Q CB 1.295 29.932 28.738 -0.169 0.000 1.510 480 Q HN 0.308 nan 8.270 nan 0.000 0.567 481 V N 0.616 120.581 119.914 0.085 0.000 3.206 481 V HA 0.283 4.402 4.120 -0.001 0.000 0.305 481 V C -0.690 175.563 176.094 0.265 0.000 1.257 481 V CA -0.958 61.397 62.300 0.091 0.000 1.057 481 V CB 2.288 34.115 31.823 0.007 0.000 1.075 481 V HN 0.712 nan 8.190 nan 0.000 0.443 482 c N 2.165 120.889 118.600 0.205 0.000 2.611 482 c HA 0.093 4.662 4.570 -0.001 0.000 0.416 482 c C 1.886 176.051 174.090 0.126 0.000 1.366 482 c CA 0.880 57.305 56.329 0.160 0.000 1.761 482 c CB -0.852 41.705 42.510 0.078 0.000 2.619 482 c HN 1.136 nan 8.230 nan 0.000 0.606 483 H N 2.095 121.190 119.070 0.043 0.000 2.460 483 H HA 0.129 4.684 4.556 -0.001 0.000 0.297 483 H C 1.109 176.448 175.328 0.019 0.000 1.103 483 H CA 2.153 58.219 56.048 0.030 0.000 1.292 483 H CB -0.035 29.736 29.762 0.014 0.000 1.376 483 H HN 1.111 nan 8.280 nan 0.000 0.531 484 A N -2.129 120.693 122.820 0.004 0.000 2.528 484 A HA -0.123 4.196 4.320 -0.001 0.000 0.683 484 A C 0.966 178.630 177.584 0.133 0.000 0.213 484 A CA 0.189 52.218 52.037 -0.013 0.000 0.072 484 A CB -1.353 17.572 19.000 -0.124 0.000 3.954 484 A HN 0.806 nan 8.150 nan 0.000 0.547 485 L N -3.859 117.418 121.223 0.091 0.000 3.704 485 L HA -0.306 4.033 4.340 -0.001 0.000 0.396 485 L C 1.081 177.986 176.870 0.059 0.000 0.713 485 L CA 1.301 56.202 54.840 0.103 0.000 2.823 485 L CB -2.414 39.754 42.059 0.182 0.000 0.891 485 L HN 1.448 nan 8.230 nan 0.000 0.687 486 c N 1.415 120.048 118.600 0.054 0.000 2.534 486 c HA 0.493 5.063 4.570 -0.001 0.000 0.385 486 c C 1.551 175.639 174.090 -0.003 0.000 1.264 486 c CA -0.320 56.018 56.329 0.016 0.000 2.342 486 c CB 0.967 43.478 42.510 0.002 0.000 2.564 486 c HN 0.565 nan 8.230 nan 0.000 0.603 487 S N 1.679 117.369 115.700 -0.018 0.000 2.580 487 S HA 0.127 4.596 4.470 -0.001 0.000 0.261 487 S C -2.273 172.304 174.600 -0.039 0.000 1.366 487 S CA -0.420 57.763 58.200 -0.027 0.000 0.996 487 S CB -0.507 62.672 63.200 -0.035 0.000 0.902 487 S HN 0.680 nan 8.310 nan 0.000 0.566 488 P HA 0.322 nan 4.420 nan 0.000 0.246 488 P C 0.212 177.471 177.300 -0.068 0.000 1.686 488 P CA 0.479 63.552 63.100 -0.045 0.000 0.867 488 P CB -0.590 31.089 31.700 -0.034 0.000 1.733 489 E N -0.338 119.808 120.200 -0.090 0.000 2.630 489 E HA 0.479 4.829 4.350 -0.001 0.000 0.218 489 E C 0.933 177.410 176.600 -0.204 0.000 0.977 489 E CA 0.168 56.486 56.400 -0.135 0.000 1.038 489 E CB -0.256 29.369 29.700 -0.125 0.000 1.051 489 E HN 0.347 nan 8.360 nan 0.000 0.487 490 G N -0.833 107.864 108.800 -0.170 0.000 2.681 490 G HA2 0.025 3.984 3.960 -0.001 0.000 0.220 490 G HA3 0.025 3.984 3.960 -0.001 0.000 0.220 490 G C 0.509 175.252 174.900 -0.262 0.000 1.353 490 G CA -0.055 44.918 45.100 -0.213 0.000 0.872 490 G HN 1.826 nan 8.290 nan 0.000 0.557 491 c N -4.451 113.947 118.600 -0.336 0.000 3.321 491 c HA 0.808 5.377 4.570 -0.001 0.000 0.329 491 c C 0.448 174.271 174.090 -0.446 0.000 1.394 491 c CA -0.447 55.695 56.329 -0.313 0.000 1.291 491 c CB 0.674 43.116 42.510 -0.112 0.000 1.606 491 c HN 1.162 nan 8.230 nan 0.000 0.463 492 W N 0.800 122.017 121.300 -0.138 0.000 3.058 492 W HA 0.540 5.201 4.660 0.001 0.000 0.306 492 W C 1.161 177.524 176.519 -0.259 0.000 1.188 492 W CA 0.735 57.998 57.345 -0.138 0.000 1.651 492 W CB 0.685 30.079 29.460 -0.110 0.000 1.051 492 W HN 1.290 nan 8.180 nan 0.000 0.592 493 G N -0.804 107.823 108.800 -0.289 0.000 2.490 493 G HA2 0.165 4.125 3.960 -0.001 0.000 0.308 493 G HA3 0.165 4.125 3.960 -0.001 0.000 0.308 493 G C -2.395 172.069 174.900 -0.728 0.000 1.286 493 G CA -0.450 44.157 45.100 -0.821 0.000 0.825 493 G HN -0.396 nan 8.290 nan 0.000 0.479 494 P HA 0.187 nan 4.420 nan 0.000 0.218 494 P C 0.961 178.257 177.300 -0.007 0.000 1.152 494 P CA 1.861 64.904 63.100 -0.095 0.000 0.826 494 P CB -0.111 31.625 31.700 0.059 0.000 0.790 495 E N 1.398 121.561 120.200 -0.062 0.000 2.392 495 E HA 0.125 4.474 4.350 -0.001 0.000 0.256 495 E C -2.094 174.397 176.600 -0.182 0.000 1.145 495 E CA -1.529 54.807 56.400 -0.107 0.000 0.929 495 E CB -1.505 28.154 29.700 -0.068 0.000 0.998 495 E HN 0.195 nan 8.360 nan 0.000 0.442 496 P HA 0.043 nan 4.420 nan 0.000 0.261 496 P C 1.132 178.364 177.300 -0.113 0.000 1.297 496 P CA 1.161 64.098 63.100 -0.271 0.000 0.757 496 P CB -0.064 31.430 31.700 -0.344 0.000 1.149 497 R N -0.229 120.226 120.500 -0.076 0.000 2.090 497 R HA 0.069 4.408 4.340 -0.001 0.000 0.219 497 R C 1.328 177.624 176.300 -0.007 0.000 1.100 497 R CA 1.870 57.946 56.100 -0.039 0.000 0.991 497 R CB -1.321 28.960 30.300 -0.031 0.000 0.893 497 R HN 0.119 nan 8.270 nan 0.000 0.443 498 D N -3.839 116.587 120.400 0.043 0.000 2.115 498 D HA -0.113 4.526 4.640 -0.001 0.000 0.255 498 D C -0.347 176.007 176.300 0.089 0.000 0.737 498 D CA 1.144 55.189 54.000 0.075 0.000 1.494 498 D CB -1.716 39.081 40.800 -0.005 0.000 1.394 498 D HN 0.516 nan 8.370 nan 0.000 0.738 499 c N 1.977 120.592 118.600 0.025 0.000 2.642 499 c HA 0.268 4.837 4.570 -0.001 0.000 0.420 499 c C 2.508 176.616 174.090 0.029 0.000 1.349 499 c CA -0.467 55.864 56.329 0.004 0.000 1.821 499 c CB 0.397 42.907 42.510 -0.000 0.000 2.637 499 c HN 0.250 nan 8.230 nan 0.000 0.605 500 V N 3.381 123.274 119.914 -0.034 0.000 2.237 500 V HA -0.060 4.060 4.120 -0.001 0.000 0.245 500 V C 1.193 177.286 176.094 -0.002 0.000 1.046 500 V CA 2.303 64.593 62.300 -0.016 0.000 1.007 500 V CB -0.385 31.342 31.823 -0.161 0.000 0.638 500 V HN 1.018 nan 8.190 nan 0.000 0.445 501 S N -2.677 113.006 115.700 -0.029 0.000 2.588 501 S HA 0.595 5.064 4.470 -0.001 0.000 0.275 501 S C -0.915 173.676 174.600 -0.015 0.000 1.130 501 S CA -0.880 57.309 58.200 -0.017 0.000 0.855 501 S CB 1.879 65.065 63.200 -0.023 0.000 1.116 501 S HN 0.268 nan 8.310 nan 0.000 0.472 502 C N 0.000 119.296 119.300 -0.007 0.000 2.653 502 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 502 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 502 C CB 0.000 27.742 27.740 0.003 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568