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_A 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 0.000 176.603 176.600 0.006 0.000 1.382 308 E CA 0.000 56.403 56.400 0.005 0.000 0.976 308 E CB 0.000 29.701 29.700 0.003 0.000 0.812 309 E N 0.219 120.423 120.200 0.007 0.000 2.645 309 E HA 0.689 5.038 4.350 -0.001 0.000 0.198 309 E C 1.422 178.030 176.600 0.013 0.000 1.091 309 E CA 0.834 57.240 56.400 0.009 0.000 1.096 309 E CB -0.686 29.019 29.700 0.008 0.000 2.013 309 E HN 1.588 nan 8.360 nan 0.000 0.537 310 K N 0.980 121.388 120.400 0.014 0.000 2.312 310 K HA 0.564 4.883 4.320 -0.001 0.000 0.287 310 K C -0.207 176.406 176.600 0.021 0.000 1.062 310 K CA 0.242 56.540 56.287 0.018 0.000 0.934 310 K CB 0.140 32.650 32.500 0.018 0.000 1.027 310 K HN 0.442 nan 8.250 nan 0.000 0.478 311 K N 2.148 122.565 120.400 0.028 0.000 2.668 311 K HA 0.404 4.723 4.320 -0.001 0.000 0.246 311 K C -1.615 175.012 176.600 0.045 0.000 0.976 311 K CA -0.530 55.777 56.287 0.032 0.000 0.902 311 K CB 1.645 34.164 32.500 0.031 0.000 1.172 311 K HN 0.344 nan 8.250 nan 0.000 0.452 312 V N 4.411 124.352 119.914 0.044 0.000 2.406 312 V HA 0.331 4.451 4.120 -0.001 0.000 0.272 312 V C -0.172 175.962 176.094 0.067 0.000 1.043 312 V CA -0.630 61.704 62.300 0.057 0.000 0.915 312 V CB 0.843 32.694 31.823 0.047 0.000 0.988 312 V HN 0.803 nan 8.190 nan 0.000 0.466 313 c N 4.513 123.173 118.600 0.099 0.000 2.456 313 c HA 0.477 5.047 4.570 -0.001 0.000 0.325 313 c C 0.415 174.606 174.090 0.168 0.000 1.217 313 c CA -1.261 55.138 56.329 0.118 0.000 1.687 313 c CB 1.112 43.698 42.510 0.127 0.000 2.270 313 c HN 0.825 nan 8.230 nan 0.000 0.499 314 N N 1.075 119.889 118.700 0.190 0.000 2.441 314 N HA 0.328 5.067 4.740 -0.001 0.000 0.251 314 N C 0.403 176.109 175.510 0.327 0.000 1.242 314 N CA 0.512 53.710 53.050 0.247 0.000 0.898 314 N CB 0.670 39.316 38.487 0.265 0.000 1.100 314 N HN 0.959 nan 8.380 nan 0.000 0.443 315 G N 0.416 109.354 108.800 0.229 0.000 2.531 315 G HA2 0.430 4.390 3.960 -0.001 0.000 0.313 315 G HA3 0.430 4.390 3.960 -0.001 0.000 0.313 315 G C 0.070 175.038 174.900 0.114 0.000 1.238 315 G CA -0.608 44.575 45.100 0.138 0.000 0.994 315 G HN 0.427 nan 8.290 nan 0.000 0.493 316 I N 1.134 121.698 120.570 -0.010 0.000 2.668 316 I HA 0.208 4.378 4.170 -0.001 0.000 0.285 316 I C 1.489 177.609 176.117 0.006 0.000 1.168 316 I CA 1.553 62.843 61.300 -0.017 0.000 1.424 316 I CB -0.186 37.754 38.000 -0.101 0.000 1.377 316 I HN 1.052 nan 8.210 nan 0.000 0.560 317 G N 5.242 114.075 108.800 0.055 0.000 2.142 317 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.225 317 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.225 317 G C -0.361 174.587 174.900 0.080 0.000 1.015 317 G CA -0.021 45.103 45.100 0.039 0.000 0.716 317 G HN 0.543 nan 8.290 nan 0.000 0.508 318 I N -1.156 119.488 120.570 0.124 0.000 2.918 318 I HA 0.671 4.840 4.170 -0.001 0.000 0.301 318 I C 1.104 177.274 176.117 0.089 0.000 1.312 318 I CA 0.899 62.258 61.300 0.098 0.000 1.007 318 I CB 1.667 39.724 38.000 0.096 0.000 1.281 318 I HN 1.639 nan 8.210 nan 0.000 0.440 319 G N 5.291 114.104 108.800 0.022 0.000 2.622 319 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.307 319 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.307 319 G C 0.734 175.555 174.900 -0.132 0.000 1.226 319 G CA 0.682 45.754 45.100 -0.047 0.000 0.997 319 G HN 0.983 nan 8.290 nan 0.000 0.551 320 E N 1.124 121.138 120.200 -0.309 0.000 2.418 320 E HA 0.054 4.403 4.350 -0.001 0.000 0.197 320 E C 1.910 178.172 176.600 -0.563 0.000 1.026 320 E CA 1.539 57.636 56.400 -0.506 0.000 0.862 320 E CB -0.213 29.047 29.700 -0.732 0.000 0.799 320 E HN 0.636 nan 8.360 nan 0.000 0.518 321 F N 1.080 120.994 119.950 -0.060 0.000 2.639 321 F HA 0.309 4.835 4.527 -0.002 0.000 0.302 321 F C 2.064 177.843 175.800 -0.036 0.000 1.097 321 F CA -0.499 57.478 58.000 -0.038 0.000 1.294 321 F CB 0.391 39.397 39.000 0.011 0.000 1.027 321 F HN -0.111 nan 8.300 nan 0.000 0.550 322 K N 0.782 121.223 120.400 0.068 0.000 2.281 322 K HA -0.175 4.145 4.320 -0.001 0.000 0.203 322 K C 0.406 177.022 176.600 0.028 0.000 1.046 322 K CA 1.682 57.995 56.287 0.044 0.000 0.938 322 K CB -0.024 32.483 32.500 0.012 0.000 0.737 322 K HN 0.217 nan 8.250 nan 0.000 0.458 323 D N 0.184 120.596 120.400 0.021 0.000 2.431 323 D HA 0.077 4.717 4.640 -0.001 0.000 0.213 323 D C -0.525 175.783 176.300 0.014 0.000 1.130 323 D CA 0.085 54.092 54.000 0.011 0.000 0.834 323 D CB 0.902 41.701 40.800 -0.002 0.000 0.985 323 D HN -0.009 nan 8.370 nan 0.000 0.504 324 S N 0.502 116.222 115.700 0.035 0.000 2.508 324 S HA 0.328 4.797 4.470 -0.001 0.000 0.284 324 S C 1.547 176.123 174.600 -0.040 0.000 1.192 324 S CA -0.536 57.683 58.200 0.033 0.000 1.070 324 S CB 2.035 65.309 63.200 0.123 0.000 1.004 324 S HN 0.079 nan 8.310 nan 0.000 0.493 325 L N 1.578 122.775 121.223 -0.043 0.000 2.249 325 L HA 0.199 4.538 4.340 -0.001 0.000 0.207 325 L C 1.202 178.005 176.870 -0.111 0.000 1.090 325 L CA 0.476 55.266 54.840 -0.084 0.000 0.802 325 L CB 0.080 42.130 42.059 -0.014 0.000 0.947 325 L HN 0.604 nan 8.230 nan 0.000 0.453 326 S N -1.191 114.475 115.700 -0.057 0.000 2.607 326 S HA 0.404 4.873 4.470 -0.001 0.000 0.273 326 S C -0.801 173.765 174.600 -0.056 0.000 1.148 326 S CA -0.816 57.362 58.200 -0.036 0.000 0.833 326 S CB 1.543 64.732 63.200 -0.019 0.000 1.130 326 S HN 0.098 nan 8.310 nan 0.000 0.470 327 I N 3.526 124.046 120.570 -0.083 0.000 2.752 327 I HA 0.301 4.470 4.170 -0.001 0.000 0.287 327 I C -0.476 175.573 176.117 -0.112 0.000 1.188 327 I CA 0.505 61.735 61.300 -0.117 0.000 1.427 327 I CB -0.014 37.865 38.000 -0.202 0.000 1.365 327 I HN 0.887 nan 8.210 nan 0.000 0.585 328 N N 4.670 123.333 118.700 -0.062 0.000 3.116 328 N HA 0.396 5.135 4.740 -0.001 0.000 0.244 328 N C -0.082 175.418 175.510 -0.016 0.000 1.485 328 N CA -0.253 52.753 53.050 -0.074 0.000 0.884 328 N CB 1.023 39.483 38.487 -0.045 0.000 1.415 328 N HN 0.484 nan 8.380 nan 0.000 0.524 329 A N -0.467 122.337 122.820 -0.026 0.000 1.986 329 A HA -0.121 4.198 4.320 -0.001 0.000 0.220 329 A C 1.626 179.238 177.584 0.048 0.000 1.171 329 A CA 2.375 54.414 52.037 0.004 0.000 0.640 329 A CB -1.405 17.595 19.000 -0.001 0.000 0.811 329 A HN 0.755 nan 8.150 nan 0.000 0.451 330 T N 0.643 115.238 114.554 0.068 0.000 2.809 330 T HA -0.095 4.254 4.350 -0.001 0.000 0.260 330 T C 1.703 176.515 174.700 0.188 0.000 1.039 330 T CA 1.277 63.440 62.100 0.105 0.000 1.141 330 T CB -0.404 68.519 68.868 0.091 0.000 0.869 330 T HN 0.928 nan 8.240 nan 0.000 0.437 331 N N 0.767 119.603 118.700 0.226 0.000 2.373 331 N HA 0.043 4.782 4.740 -0.001 0.000 0.181 331 N C 1.963 177.717 175.510 0.405 0.000 1.082 331 N CA 0.102 53.382 53.050 0.383 0.000 0.885 331 N CB -0.197 38.550 38.487 0.433 0.000 0.977 331 N HN 0.230 nan 8.380 nan 0.000 0.462 332 I N 2.637 123.373 120.570 0.277 0.000 2.208 332 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 332 I C 2.746 179.016 176.117 0.256 0.000 1.097 332 I CA 1.893 63.359 61.300 0.276 0.000 1.363 332 I CB -0.440 37.618 38.000 0.096 0.000 1.051 332 I HN 0.251 nan 8.210 nan 0.000 0.413 333 K N -0.434 120.036 120.400 0.118 0.000 2.113 333 K HA -0.257 4.062 4.320 -0.001 0.000 0.208 333 K C 1.896 178.451 176.600 -0.074 0.000 1.047 333 K CA 2.260 58.537 56.287 -0.016 0.000 0.928 333 K CB -1.915 30.509 32.500 -0.127 0.000 0.716 333 K HN 0.728 nan 8.250 nan 0.000 0.446 334 H N -1.613 117.456 119.070 -0.001 0.000 2.567 334 H HA 0.196 4.752 4.556 -0.001 0.000 0.276 334 H C 0.868 175.994 175.328 -0.336 0.000 1.016 334 H CA 1.087 57.049 56.048 -0.142 0.000 1.186 334 H CB -0.199 29.492 29.762 -0.119 0.000 1.351 334 H HN 0.541 nan 8.280 nan 0.000 0.605 335 F N 0.141 120.155 119.950 0.106 0.000 2.695 335 F HA 0.180 4.706 4.527 -0.001 0.000 0.303 335 F C 1.535 177.342 175.800 0.011 0.000 1.091 335 F CA -0.212 57.813 58.000 0.042 0.000 1.300 335 F CB 0.005 38.996 39.000 -0.014 0.000 1.071 335 F HN -0.078 nan 8.300 nan 0.000 0.578 336 K N 1.053 121.519 120.400 0.110 0.000 2.437 336 K HA -0.002 4.317 4.320 -0.001 0.000 0.277 336 K C 0.625 177.252 176.600 0.045 0.000 1.073 336 K CA 0.539 56.858 56.287 0.052 0.000 1.105 336 K CB -1.232 31.271 32.500 0.006 0.000 0.881 336 K HN 0.465 nan 8.250 nan 0.000 0.475 337 N N -0.742 117.984 118.700 0.044 0.000 2.829 337 N HA -0.141 4.599 4.740 -0.001 0.000 0.250 337 N C -0.552 174.987 175.510 0.048 0.000 1.090 337 N CA 0.926 53.996 53.050 0.034 0.000 0.781 337 N CB -2.476 36.022 38.487 0.018 0.000 1.124 337 N HN 0.812 nan 8.380 nan 0.000 0.559 338 c N -0.309 118.341 118.600 0.082 0.000 2.536 338 c HA 0.491 5.060 4.570 -0.001 0.000 0.396 338 c C 2.203 176.336 174.090 0.072 0.000 1.279 338 c CA 0.154 56.541 56.329 0.097 0.000 2.148 338 c CB 0.675 43.291 42.510 0.177 0.000 2.584 338 c HN 0.597 nan 8.230 nan 0.000 0.579 339 T N -1.672 112.917 114.554 0.059 0.000 2.969 339 T HA 0.137 4.487 4.350 -0.001 0.000 0.250 339 T C 0.476 175.206 174.700 0.051 0.000 1.021 339 T CA 0.113 62.240 62.100 0.044 0.000 1.003 339 T CB 0.129 69.016 68.868 0.031 0.000 1.040 339 T HN 0.511 nan 8.240 nan 0.000 0.492 340 S N 0.595 116.334 115.700 0.065 0.000 2.557 340 S HA 0.698 5.167 4.470 -0.001 0.000 0.291 340 S C -1.129 173.525 174.600 0.091 0.000 1.116 340 S CA -0.694 57.546 58.200 0.066 0.000 0.992 340 S CB 1.402 64.635 63.200 0.055 0.000 1.028 340 S HN 0.301 nan 8.310 nan 0.000 0.484 341 I N 2.418 123.039 120.570 0.086 0.000 2.336 341 I HA 0.289 4.458 4.170 -0.001 0.000 0.292 341 I C 0.535 176.699 176.117 0.078 0.000 0.991 341 I CA 0.048 61.409 61.300 0.102 0.000 1.227 341 I CB 1.780 39.827 38.000 0.078 0.000 1.366 341 I HN 0.530 nan 8.210 nan 0.000 0.466 342 S N 5.369 121.125 115.700 0.093 0.000 3.729 342 S HA 0.707 5.177 4.470 -0.001 0.000 0.235 342 S C 0.204 174.848 174.600 0.073 0.000 1.367 342 S CA 0.436 58.681 58.200 0.075 0.000 0.907 342 S CB -0.978 62.267 63.200 0.075 0.000 1.471 342 S HN 1.028 nan 8.310 nan 0.000 0.476 343 G N 3.046 111.874 108.800 0.047 0.000 2.247 343 G HA2 0.034 3.993 3.960 -0.001 0.000 0.229 343 G HA3 0.034 3.993 3.960 -0.001 0.000 0.229 343 G C -2.080 172.784 174.900 -0.060 0.000 1.345 343 G CA -0.698 44.414 45.100 0.019 0.000 1.100 343 G HN 0.498 nan 8.290 nan 0.000 0.473 344 D N 0.274 120.588 120.400 -0.143 0.000 2.272 344 D HA 0.659 5.298 4.640 -0.001 0.000 0.247 344 D C -0.258 175.907 176.300 -0.225 0.000 0.990 344 D CA -0.225 53.556 54.000 -0.365 0.000 0.931 344 D CB 2.028 42.347 40.800 -0.801 0.000 1.195 344 D HN 0.407 nan 8.370 nan 0.000 0.477 345 L N 1.458 122.514 121.223 -0.279 0.000 2.325 345 L HA 0.292 4.632 4.340 -0.001 0.000 0.281 345 L C -0.118 176.660 176.870 -0.153 0.000 1.004 345 L CA -0.603 54.138 54.840 -0.164 0.000 0.823 345 L CB 1.177 43.163 42.059 -0.122 0.000 1.236 345 L HN 0.198 nan 8.230 nan 0.000 0.415 346 H N 5.253 124.224 119.070 -0.165 0.000 2.476 346 H HA 0.487 5.042 4.556 -0.002 0.000 0.328 346 H C -0.693 174.621 175.328 -0.024 0.000 1.073 346 H CA -0.577 55.428 56.048 -0.072 0.000 1.229 346 H CB 2.358 32.092 29.762 -0.047 0.000 1.432 346 H HN 0.416 nan 8.280 nan 0.000 0.477 347 I N 5.693 126.345 120.570 0.137 0.000 2.420 347 I HA 0.223 4.393 4.170 -0.001 0.000 0.282 347 I C -0.566 175.670 176.117 0.198 0.000 1.019 347 I CA -0.150 61.250 61.300 0.166 0.000 1.130 347 I CB 1.090 39.267 38.000 0.296 0.000 1.262 347 I HN 0.279 nan 8.210 nan 0.000 0.454 348 L N 6.653 127.960 121.223 0.140 0.000 2.283 348 L HA 0.555 4.894 4.340 -0.001 0.000 0.259 348 L C -1.809 175.175 176.870 0.191 0.000 1.027 348 L CA -1.736 53.199 54.840 0.158 0.000 0.828 348 L CB 1.579 43.707 42.059 0.115 0.000 1.380 348 L HN 0.190 nan 8.230 nan 0.000 0.425 349 P HA -0.136 nan 4.420 nan 0.000 0.217 349 P C 1.615 179.018 177.300 0.171 0.000 1.150 349 P CA 0.924 64.172 63.100 0.246 0.000 0.832 349 P CB 0.058 31.857 31.700 0.166 0.000 0.787 350 V N -2.576 117.394 119.914 0.092 0.000 2.720 350 V HA -0.158 3.961 4.120 -0.001 0.000 0.256 350 V C 2.173 178.261 176.094 -0.009 0.000 1.082 350 V CA 1.666 63.996 62.300 0.051 0.000 1.101 350 V CB -2.035 29.813 31.823 0.043 0.000 0.693 350 V HN 0.031 nan 8.190 nan 0.000 0.479 351 A N 0.689 123.448 122.820 -0.101 0.000 1.877 351 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 351 A C 1.917 179.296 177.584 -0.341 0.000 1.186 351 A CA 2.083 53.939 52.037 -0.302 0.000 0.620 351 A CB -0.828 17.838 19.000 -0.556 0.000 0.822 351 A HN 0.607 nan 8.150 nan 0.000 0.443 352 F N -1.246 118.714 119.950 0.016 0.000 2.512 352 F HA 0.120 4.647 4.527 -0.001 0.000 0.296 352 F C 2.305 178.110 175.800 0.009 0.000 1.110 352 F CA 1.006 59.005 58.000 0.000 0.000 1.446 352 F CB -0.048 38.946 39.000 -0.010 0.000 1.092 352 F HN 0.106 nan 8.300 nan 0.000 0.554 353 R N 1.112 121.712 120.500 0.166 0.000 2.075 353 R HA 0.247 4.586 4.340 -0.001 0.000 0.226 353 R C 0.825 177.166 176.300 0.069 0.000 1.114 353 R CA 1.014 57.180 56.100 0.110 0.000 0.972 353 R CB -0.615 29.744 30.300 0.098 0.000 0.869 353 R HN 0.277 nan 8.270 nan 0.000 0.437 354 G N -0.392 108.433 108.800 0.043 0.000 2.756 354 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.678 354 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.678 354 G C -1.454 173.469 174.900 0.039 0.000 1.349 354 G CA -0.154 44.965 45.100 0.031 0.000 0.847 354 G HN 0.432 nan 8.290 nan 0.000 0.548 355 D N -1.553 118.870 120.400 0.038 0.000 2.970 355 D HA 0.614 5.253 4.640 -0.001 0.000 0.230 355 D C 1.224 177.553 176.300 0.048 0.000 1.276 355 D CA 0.502 54.531 54.000 0.048 0.000 0.910 355 D CB 1.361 42.187 40.800 0.043 0.000 1.590 355 D HN 0.795 nan 8.370 nan 0.000 0.551 356 S N 2.655 118.399 115.700 0.073 0.000 2.414 356 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 356 S C 1.905 176.541 174.600 0.061 0.000 1.022 356 S CA 0.095 58.345 58.200 0.084 0.000 0.958 356 S CB -0.462 62.797 63.200 0.099 0.000 0.797 356 S HN 0.574 nan 8.310 nan 0.000 0.493 357 F N 3.694 123.587 119.950 -0.095 0.000 2.234 357 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 357 F C 2.137 177.727 175.800 -0.349 0.000 1.087 357 F CA 1.313 59.217 58.000 -0.160 0.000 1.340 357 F CB -0.069 38.879 39.000 -0.087 0.000 1.031 357 F HN 0.391 nan 8.300 nan 0.000 0.500 358 T N -3.266 111.031 114.554 -0.427 0.000 3.176 358 T HA 0.152 4.501 4.350 -0.001 0.000 0.263 358 T C -0.073 174.380 174.700 -0.412 0.000 1.021 358 T CA 0.175 61.952 62.100 -0.539 0.000 0.905 358 T CB -1.273 67.449 68.868 -0.244 0.000 1.057 358 T HN 0.561 nan 8.240 nan 0.000 0.558 359 H N 0.385 119.420 119.070 -0.059 0.000 2.594 359 H HA -0.136 4.420 4.556 -0.001 0.000 0.316 359 H C -0.550 174.770 175.328 -0.012 0.000 1.107 359 H CA 0.652 56.684 56.048 -0.027 0.000 1.133 359 H CB -2.635 27.104 29.762 -0.038 0.000 1.459 359 H HN 0.381 nan 8.280 nan 0.000 0.411 360 T N 1.692 116.274 114.554 0.046 0.000 2.767 360 T HA 0.349 4.698 4.350 -0.001 0.000 0.288 360 T C -2.014 172.710 174.700 0.039 0.000 0.963 360 T CA -1.380 60.743 62.100 0.037 0.000 1.019 360 T CB 1.708 70.583 68.868 0.012 0.000 0.923 360 T HN 0.084 nan 8.240 nan 0.000 0.468 361 P HA 0.329 nan 4.420 nan 0.000 0.276 361 P C -2.502 174.809 177.300 0.019 0.000 1.252 361 P CA -1.802 61.317 63.100 0.031 0.000 0.802 361 P CB -0.346 31.371 31.700 0.029 0.000 1.035 362 P HA 0.081 nan 4.420 nan 0.000 0.269 362 P C -0.737 176.567 177.300 0.006 0.000 1.215 362 P CA -0.082 63.032 63.100 0.023 0.000 0.780 362 P CB 0.414 32.143 31.700 0.048 0.000 0.898 363 L N 2.096 123.305 121.223 -0.024 0.000 2.292 363 L HA 0.331 4.671 4.340 -0.001 0.000 0.284 363 L C -0.009 176.881 176.870 0.033 0.000 1.065 363 L CA -0.347 54.465 54.840 -0.047 0.000 0.806 363 L CB 0.320 42.259 42.059 -0.201 0.000 1.175 363 L HN 0.202 nan 8.230 nan 0.000 0.431 364 D N 6.952 127.363 120.400 0.019 0.000 2.339 364 D HA 0.169 4.808 4.640 -0.001 0.000 0.256 364 D C -1.637 174.680 176.300 0.028 0.000 1.214 364 D CA -1.955 52.062 54.000 0.028 0.000 0.877 364 D CB 1.283 42.087 40.800 0.007 0.000 1.111 364 D HN 0.402 nan 8.370 nan 0.000 0.478 365 P HA -0.216 nan 4.420 nan 0.000 0.218 365 P C 1.349 178.616 177.300 -0.055 0.000 1.148 365 P CA 1.506 64.615 63.100 0.016 0.000 0.822 365 P CB -0.002 31.661 31.700 -0.062 0.000 0.784 366 Q N 0.933 120.708 119.800 -0.040 0.000 2.297 366 Q HA -0.200 4.139 4.340 -0.001 0.000 0.208 366 Q C 1.950 177.931 176.000 -0.032 0.000 0.981 366 Q CA 1.691 57.471 55.803 -0.038 0.000 0.876 366 Q CB -1.492 27.230 28.738 -0.026 0.000 0.921 366 Q HN 0.479 nan 8.270 nan 0.000 0.446 367 E N -0.393 119.787 120.200 -0.033 0.000 2.481 367 E HA 0.107 4.457 4.350 -0.001 0.000 0.195 367 E C 1.821 178.390 176.600 -0.052 0.000 1.047 367 E CA 0.093 56.474 56.400 -0.032 0.000 0.867 367 E CB -0.026 29.661 29.700 -0.021 0.000 0.858 367 E HN 0.657 nan 8.360 nan 0.000 0.513 368 L N 1.109 122.285 121.223 -0.078 0.000 2.261 368 L HA -0.200 4.139 4.340 -0.001 0.000 0.216 368 L C 1.356 178.156 176.870 -0.117 0.000 1.114 368 L CA 0.758 55.529 54.840 -0.113 0.000 0.777 368 L CB -0.191 41.762 42.059 -0.176 0.000 0.910 368 L HN 0.026 nan 8.230 nan 0.000 0.440 369 D N -0.114 120.245 120.400 -0.069 0.000 2.378 369 D HA -0.038 4.601 4.640 -0.001 0.000 0.227 369 D C 2.098 178.354 176.300 -0.073 0.000 1.012 369 D CA 0.698 54.665 54.000 -0.056 0.000 0.905 369 D CB 0.108 40.914 40.800 0.010 0.000 0.895 369 D HN 0.387 nan 8.370 nan 0.000 0.532 370 I N 0.339 120.869 120.570 -0.066 0.000 2.756 370 I HA -0.156 4.014 4.170 -0.001 0.000 0.262 370 I C 1.699 177.776 176.117 -0.067 0.000 1.225 370 I CA 0.530 61.806 61.300 -0.041 0.000 1.472 370 I CB 0.103 38.104 38.000 0.001 0.000 1.094 370 I HN -0.016 nan 8.210 nan 0.000 0.454 371 L N 0.051 121.181 121.223 -0.156 0.000 2.599 371 L HA -0.031 4.309 4.340 -0.001 0.000 0.230 371 L C 2.152 178.889 176.870 -0.222 0.000 1.141 371 L CA 0.304 55.007 54.840 -0.228 0.000 0.877 371 L CB -0.452 41.339 42.059 -0.446 0.000 1.009 371 L HN 0.134 nan 8.230 nan 0.000 0.447 372 K N 0.298 120.591 120.400 -0.179 0.000 2.147 372 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 372 K C 2.123 178.668 176.600 -0.093 0.000 1.049 372 K CA 1.924 58.118 56.287 -0.156 0.000 0.936 372 K CB -0.224 32.191 32.500 -0.141 0.000 0.722 372 K HN 0.451 nan 8.250 nan 0.000 0.446 373 T N -1.056 113.463 114.554 -0.058 0.000 2.962 373 T HA -0.009 4.341 4.350 -0.001 0.000 0.270 373 T C 1.009 175.704 174.700 -0.009 0.000 1.088 373 T CA 0.115 62.200 62.100 -0.025 0.000 1.127 373 T CB -0.257 68.609 68.868 -0.004 0.000 0.883 373 T HN -0.184 nan 8.240 nan 0.000 0.493 374 V N 2.394 122.302 119.914 -0.011 0.000 2.485 374 V HA 0.155 4.275 4.120 -0.001 0.000 0.287 374 V C 1.137 177.247 176.094 0.027 0.000 1.022 374 V CA 0.253 62.567 62.300 0.022 0.000 1.067 374 V CB 0.815 32.657 31.823 0.032 0.000 0.967 374 V HN 0.435 nan 8.190 nan 0.000 0.479 375 K N 3.001 123.419 120.400 0.030 0.000 2.367 375 K HA 0.241 4.561 4.320 -0.001 0.000 0.195 375 K C 0.487 177.105 176.600 0.030 0.000 1.060 375 K CA 0.143 56.443 56.287 0.022 0.000 1.022 375 K CB 0.873 33.382 32.500 0.014 0.000 0.894 375 K HN 0.791 nan 8.250 nan 0.000 0.540 376 E N 1.084 121.308 120.200 0.040 0.000 2.335 376 E HA 0.297 4.647 4.350 -0.001 0.000 0.280 376 E C -1.582 175.044 176.600 0.044 0.000 0.918 376 E CA -0.511 55.913 56.400 0.039 0.000 0.765 376 E CB 1.590 31.312 29.700 0.037 0.000 1.218 376 E HN -0.023 nan 8.360 nan 0.000 0.425 377 I N 3.792 124.384 120.570 0.035 0.000 2.447 377 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 377 I C 1.224 177.359 176.117 0.030 0.000 1.023 377 I CA -0.604 60.711 61.300 0.025 0.000 1.083 377 I CB 2.026 40.025 38.000 -0.001 0.000 1.245 377 I HN 0.724 nan 8.210 nan 0.000 0.434 378 T N 0.886 115.461 114.554 0.034 0.000 3.085 378 T HA 0.136 4.485 4.350 -0.001 0.000 0.263 378 T C 0.937 175.669 174.700 0.053 0.000 1.127 378 T CA 0.617 62.743 62.100 0.043 0.000 1.103 378 T CB 0.172 69.067 68.868 0.046 0.000 0.921 378 T HN 0.695 nan 8.240 nan 0.000 0.510 379 G N 1.198 110.020 108.800 0.037 0.000 3.410 379 G HA2 0.580 4.539 3.960 -0.001 0.000 0.189 379 G HA3 0.580 4.539 3.960 -0.001 0.000 0.189 379 G C -0.606 174.368 174.900 0.124 0.000 1.404 379 G CA -0.854 44.289 45.100 0.071 0.000 0.898 379 G HN 0.507 nan 8.290 nan 0.000 0.650 380 F N -1.244 118.689 119.950 -0.029 0.000 2.556 380 F HA 0.822 5.348 4.527 -0.001 0.000 0.327 380 F C -0.965 174.767 175.800 -0.113 0.000 1.059 380 F CA -1.793 56.168 58.000 -0.065 0.000 0.953 380 F CB 1.730 40.687 39.000 -0.071 0.000 1.227 380 F HN 0.344 nan 8.300 nan 0.000 0.478 381 L N 3.776 125.012 121.223 0.022 0.000 2.313 381 L HA 0.729 5.068 4.340 -0.001 0.000 0.283 381 L C -1.672 175.155 176.870 -0.072 0.000 1.013 381 L CA -0.902 53.852 54.840 -0.144 0.000 0.816 381 L CB 1.414 43.320 42.059 -0.255 0.000 1.236 381 L HN 0.825 nan 8.230 nan 0.000 0.419 382 L N 6.721 127.870 121.223 -0.124 0.000 2.406 382 L HA 0.633 4.972 4.340 -0.001 0.000 0.270 382 L C -1.538 175.297 176.870 -0.058 0.000 0.982 382 L CA -0.058 54.740 54.840 -0.070 0.000 0.843 382 L CB 1.363 43.399 42.059 -0.039 0.000 1.225 382 L HN 0.574 nan 8.230 nan 0.000 0.412 383 I N 5.130 125.666 120.570 -0.056 0.000 2.405 383 I HA 0.351 4.521 4.170 -0.001 0.000 0.280 383 I C 0.435 176.585 176.117 0.055 0.000 1.027 383 I CA 0.037 61.347 61.300 0.016 0.000 1.161 383 I CB 1.524 39.463 38.000 -0.101 0.000 1.300 383 I HN 0.685 nan 8.210 nan 0.000 0.463 384 Q N 4.842 124.717 119.800 0.126 0.000 2.194 384 Q HA 0.542 4.881 4.340 -0.001 0.000 0.214 384 Q C -0.075 176.034 176.000 0.182 0.000 0.838 384 Q CA -0.228 55.645 55.803 0.118 0.000 0.972 384 Q CB 1.380 30.177 28.738 0.098 0.000 1.131 384 Q HN 0.762 nan 8.270 nan 0.000 0.498 385 A N 0.527 123.523 122.820 0.293 0.000 2.594 385 A HA 0.614 4.933 4.320 -0.001 0.000 0.296 385 A C -2.340 175.555 177.584 0.519 0.000 1.061 385 A CA -0.550 51.690 52.037 0.339 0.000 0.689 385 A CB 1.300 20.544 19.000 0.408 0.000 1.280 385 A HN 0.259 nan 8.150 nan 0.000 0.406 386 W N 2.800 124.055 121.300 -0.075 0.000 3.363 386 W HA 0.449 5.108 4.660 -0.001 0.000 0.306 386 W C -2.901 173.391 176.519 -0.379 0.000 1.253 386 W CA -1.560 55.701 57.345 -0.141 0.000 1.195 386 W CB 1.880 31.350 29.460 0.016 0.000 1.366 386 W HN 0.647 nan 8.180 nan 0.000 0.551 387 P HA -0.020 nan 4.420 nan 0.000 0.263 387 P C 0.659 177.832 177.300 -0.212 0.000 1.195 387 P CA 0.761 63.533 63.100 -0.548 0.000 0.762 387 P CB 0.792 32.176 31.700 -0.525 0.000 0.799 388 E N 2.653 122.760 120.200 -0.155 0.000 2.171 388 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 388 E C 1.003 177.597 176.600 -0.010 0.000 0.997 388 E CA 1.325 57.696 56.400 -0.049 0.000 0.810 388 E CB -0.159 29.509 29.700 -0.053 0.000 0.738 388 E HN 0.610 nan 8.360 nan 0.000 0.467 389 N N 0.662 119.340 118.700 -0.037 0.000 2.295 389 N HA -0.019 4.720 4.740 -0.001 0.000 0.221 389 N C -0.017 175.497 175.510 0.006 0.000 1.129 389 N CA 0.019 53.061 53.050 -0.013 0.000 0.836 389 N CB 0.266 38.735 38.487 -0.031 0.000 1.040 389 N HN -0.159 nan 8.380 nan 0.000 0.494 390 R N 0.853 121.381 120.500 0.048 0.000 2.294 390 R HA 0.194 4.533 4.340 -0.001 0.000 0.319 390 R C 1.035 177.451 176.300 0.193 0.000 0.984 390 R CA -0.081 56.096 56.100 0.128 0.000 0.861 390 R CB 1.234 31.653 30.300 0.198 0.000 1.104 390 R HN 0.319 nan 8.270 nan 0.000 0.451 391 T N -1.890 112.751 114.554 0.145 0.000 3.055 391 T HA -0.035 4.314 4.350 -0.001 0.000 0.265 391 T C 0.375 175.167 174.700 0.153 0.000 1.111 391 T CA 0.651 62.830 62.100 0.133 0.000 1.118 391 T CB -0.023 68.903 68.868 0.098 0.000 0.909 391 T HN 0.637 nan 8.240 nan 0.000 0.501 392 D N -0.401 120.115 120.400 0.193 0.000 2.759 392 D HA 0.318 4.958 4.640 -0.001 0.000 0.321 392 D C -0.817 175.618 176.300 0.225 0.000 1.267 392 D CA -1.079 53.015 54.000 0.157 0.000 0.933 392 D CB 0.132 41.006 40.800 0.124 0.000 1.431 392 D HN -0.121 nan 8.370 nan 0.000 0.504 393 L N 1.803 123.068 121.223 0.071 0.000 2.796 393 L HA 0.213 4.552 4.340 -0.001 0.000 0.235 393 L C 1.278 178.318 176.870 0.284 0.000 1.344 393 L CA 0.062 54.939 54.840 0.061 0.000 1.245 393 L CB -1.905 40.013 42.059 -0.234 0.000 1.556 393 L HN 0.655 nan 8.230 nan 0.000 0.423 394 H N 2.244 121.471 119.070 0.262 0.000 2.362 394 H HA -0.268 4.287 4.556 -0.001 0.000 0.294 394 H C 2.003 177.387 175.328 0.094 0.000 1.113 394 H CA 2.156 58.293 56.048 0.149 0.000 1.253 394 H CB 0.607 30.452 29.762 0.139 0.000 1.363 394 H HN 0.514 nan 8.280 nan 0.000 0.494 395 A N -0.378 122.522 122.820 0.134 0.000 1.986 395 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 395 A C 1.660 178.992 177.584 -0.421 0.000 1.171 395 A CA 1.596 53.521 52.037 -0.187 0.000 0.640 395 A CB -0.807 18.085 19.000 -0.179 0.000 0.811 395 A HN 0.499 nan 8.150 nan 0.000 0.451 396 F N 0.168 120.102 119.950 -0.026 0.000 2.639 396 F HA 0.142 4.669 4.527 -0.001 0.000 0.300 396 F C 1.807 177.512 175.800 -0.159 0.000 1.109 396 F CA 0.336 58.278 58.000 -0.097 0.000 1.335 396 F CB 0.075 39.001 39.000 -0.122 0.000 1.014 396 F HN 0.491 nan 8.300 nan 0.000 0.537 397 E N -0.238 119.917 120.200 -0.074 0.000 2.333 397 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 397 E C 0.818 177.345 176.600 -0.121 0.000 1.007 397 E CA 1.288 57.610 56.400 -0.129 0.000 0.845 397 E CB -0.238 29.356 29.700 -0.177 0.000 0.766 397 E HN 0.315 nan 8.360 nan 0.000 0.507 398 N N 0.554 119.199 118.700 -0.092 0.000 2.236 398 N HA 0.072 4.812 4.740 -0.001 0.000 0.196 398 N C -0.150 175.337 175.510 -0.039 0.000 1.114 398 N CA -0.183 52.826 53.050 -0.068 0.000 0.859 398 N CB 0.369 38.818 38.487 -0.063 0.000 0.982 398 N HN 0.160 nan 8.380 nan 0.000 0.493 399 L N 1.821 123.035 121.223 -0.014 0.000 2.534 399 L HA -0.011 4.329 4.340 -0.001 0.000 0.271 399 L C 1.369 178.215 176.870 -0.041 0.000 1.178 399 L CA 0.780 55.624 54.840 0.006 0.000 0.907 399 L CB 0.448 42.536 42.059 0.049 0.000 1.164 399 L HN 0.118 nan 8.230 nan 0.000 0.482 400 E N 4.140 124.331 120.200 -0.015 0.000 2.364 400 E HA 0.291 4.641 4.350 -0.001 0.000 0.203 400 E C -0.326 176.278 176.600 0.008 0.000 0.888 400 E CA 0.147 56.539 56.400 -0.014 0.000 0.989 400 E CB 0.487 30.184 29.700 -0.004 0.000 0.985 400 E HN 0.636 nan 8.360 nan 0.000 0.499 401 I N 1.692 122.273 120.570 0.019 0.000 2.571 401 I HA 0.341 4.510 4.170 -0.001 0.000 0.289 401 I C -1.081 175.060 176.117 0.039 0.000 1.115 401 I CA -0.636 60.687 61.300 0.037 0.000 1.045 401 I CB 2.290 40.314 38.000 0.039 0.000 1.238 401 I HN -0.046 nan 8.210 nan 0.000 0.424 402 I N 5.929 126.533 120.570 0.056 0.000 2.389 402 I HA 0.431 4.601 4.170 -0.001 0.000 0.288 402 I C 0.970 177.132 176.117 0.074 0.000 0.999 402 I CA -0.463 60.871 61.300 0.057 0.000 1.129 402 I CB 1.784 39.821 38.000 0.061 0.000 1.288 402 I HN 0.603 nan 8.210 nan 0.000 0.444 403 R N 3.747 124.286 120.500 0.065 0.000 2.075 403 R HA 0.188 4.527 4.340 -0.001 0.000 0.220 403 R C 1.185 177.523 176.300 0.064 0.000 1.118 403 R CA 0.754 56.893 56.100 0.064 0.000 0.986 403 R CB 0.012 30.344 30.300 0.054 0.000 0.884 403 R HN 0.985 nan 8.270 nan 0.000 0.439 404 G N 1.290 110.135 108.800 0.076 0.000 2.165 404 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.226 404 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.226 404 G C 0.535 175.470 174.900 0.059 0.000 1.035 404 G CA 0.323 45.468 45.100 0.075 0.000 0.744 404 G HN 0.268 nan 8.290 nan 0.000 0.501 405 R N -0.712 119.830 120.500 0.069 0.000 2.189 405 R HA 0.116 4.455 4.340 -0.001 0.000 0.223 405 R C 1.308 177.653 176.300 0.075 0.000 1.092 405 R CA 1.488 57.623 56.100 0.058 0.000 0.989 405 R CB 0.151 30.485 30.300 0.056 0.000 0.876 405 R HN 0.402 nan 8.270 nan 0.000 0.457 406 T N -0.022 114.610 114.554 0.131 0.000 2.909 406 T HA 0.473 4.822 4.350 -0.001 0.000 0.299 406 T C -1.607 173.260 174.700 0.278 0.000 1.073 406 T CA -0.819 61.394 62.100 0.188 0.000 0.999 406 T CB 1.482 70.484 68.868 0.223 0.000 1.098 406 T HN -0.075 nan 8.240 nan 0.000 0.477 407 K N 2.221 122.640 120.400 0.032 0.000 2.502 407 K HA 0.411 4.730 4.320 -0.001 0.000 0.257 407 K C -1.252 174.753 176.600 -0.992 0.000 0.938 407 K CA -1.039 54.997 56.287 -0.418 0.000 0.819 407 K CB 2.097 34.449 32.500 -0.246 0.000 1.333 407 K HN 0.513 nan 8.250 nan 0.000 0.434 408 Q N 2.601 121.531 119.800 -1.450 0.000 2.262 408 Q HA -0.015 4.325 4.340 -0.001 0.000 0.272 408 Q C -0.536 175.241 176.000 -0.371 0.000 1.076 408 Q CA 0.778 55.935 55.803 -1.075 0.000 0.905 408 Q CB -0.028 28.254 28.738 -0.759 0.000 1.182 408 Q HN 0.603 nan 8.270 nan 0.000 0.390 409 H N 3.093 122.056 119.070 -0.178 0.000 2.822 409 H HA -0.235 4.321 4.556 -0.000 0.000 0.295 409 H C 1.032 176.290 175.328 -0.117 0.000 1.151 409 H CA 1.380 57.386 56.048 -0.070 0.000 1.151 409 H CB -1.735 28.039 29.762 0.019 0.000 1.343 409 H HN 1.091 nan 8.280 nan 0.000 0.382 410 G N -0.604 108.142 108.800 -0.089 0.000 2.189 410 G HA2 -0.432 3.527 3.960 -0.001 0.000 0.267 410 G HA3 -0.432 3.527 3.960 -0.001 0.000 0.267 410 G C 0.887 175.661 174.900 -0.209 0.000 0.975 410 G CA 1.351 46.378 45.100 -0.121 0.000 0.644 410 G HN 0.616 nan 8.290 nan 0.000 0.537 411 Q N -1.378 118.235 119.800 -0.310 0.000 2.548 411 Q HA 0.450 4.789 4.340 -0.001 0.000 0.230 411 Q C 0.099 175.693 176.000 -0.677 0.000 0.899 411 Q CA -0.094 55.353 55.803 -0.593 0.000 0.936 411 Q CB 0.507 28.682 28.738 -0.938 0.000 1.114 411 Q HN 0.427 nan 8.270 nan 0.000 0.606 412 F N 1.033 120.851 119.950 -0.220 0.000 2.415 412 F HA 0.245 4.771 4.527 -0.002 0.000 0.348 412 F C 1.061 176.731 175.800 -0.217 0.000 1.119 412 F CA -0.470 57.408 58.000 -0.203 0.000 1.069 412 F CB 1.857 40.748 39.000 -0.182 0.000 1.124 412 F HN 0.080 nan 8.300 nan 0.000 0.472 413 S N 2.252 117.987 115.700 0.058 0.000 2.492 413 S HA 0.222 4.691 4.470 -0.001 0.000 0.218 413 S C -0.079 174.601 174.600 0.135 0.000 1.016 413 S CA 0.011 58.277 58.200 0.108 0.000 0.916 413 S CB 0.178 63.429 63.200 0.086 0.000 0.791 413 S HN 0.438 nan 8.310 nan 0.000 0.513 414 L N 1.481 122.766 121.223 0.104 0.000 2.385 414 L HA 0.841 5.180 4.340 -0.001 0.000 0.273 414 L C -1.141 175.726 176.870 -0.005 0.000 0.990 414 L CA -0.800 54.068 54.840 0.046 0.000 0.821 414 L CB 1.634 43.728 42.059 0.060 0.000 1.279 414 L HN 0.214 nan 8.230 nan 0.000 0.412 415 A N 4.751 127.534 122.820 -0.061 0.000 2.442 415 A HA 0.728 5.047 4.320 -0.001 0.000 0.284 415 A C -1.817 175.692 177.584 -0.126 0.000 1.058 415 A CA -0.454 51.507 52.037 -0.128 0.000 0.738 415 A CB 1.403 20.314 19.000 -0.148 0.000 1.242 415 A HN 0.462 nan 8.150 nan 0.000 0.421 416 V N 3.092 122.928 119.914 -0.130 0.000 2.376 416 V HA 0.524 4.643 4.120 -0.001 0.000 0.287 416 V C -0.615 175.427 176.094 -0.087 0.000 1.015 416 V CA -0.491 61.743 62.300 -0.109 0.000 0.834 416 V CB 1.557 33.319 31.823 -0.102 0.000 1.001 416 V HN 0.692 nan 8.190 nan 0.000 0.428 417 V N 3.135 123.015 119.914 -0.058 0.000 2.380 417 V HA 0.411 4.530 4.120 -0.001 0.000 0.286 417 V C 0.489 176.581 176.094 -0.002 0.000 1.015 417 V CA -0.511 61.765 62.300 -0.040 0.000 0.834 417 V CB 1.277 33.075 31.823 -0.041 0.000 1.009 417 V HN 0.991 nan 8.190 nan 0.000 0.428 418 S N 3.979 119.677 115.700 -0.004 0.000 3.706 418 S HA -0.138 4.331 4.470 -0.001 0.000 0.363 418 S C 0.057 174.678 174.600 0.036 0.000 0.999 418 S CA 0.511 58.720 58.200 0.015 0.000 1.143 418 S CB -1.136 62.075 63.200 0.017 0.000 0.902 418 S HN 0.594 nan 8.310 nan 0.000 0.476 419 L N 0.270 121.515 121.223 0.037 0.000 2.431 419 L HA 0.469 4.808 4.340 -0.001 0.000 0.260 419 L C 1.490 178.400 176.870 0.065 0.000 1.098 419 L CA -0.683 54.198 54.840 0.069 0.000 0.800 419 L CB 0.309 42.405 42.059 0.061 0.000 1.210 419 L HN 0.095 nan 8.230 nan 0.000 0.465 420 N N 0.307 119.061 118.700 0.091 0.000 2.322 420 N HA 0.125 4.864 4.740 -0.001 0.000 0.194 420 N C 0.142 175.707 175.510 0.092 0.000 1.126 420 N CA -0.220 52.877 53.050 0.077 0.000 0.845 420 N CB -0.233 38.292 38.487 0.063 0.000 0.976 420 N HN 0.473 nan 8.380 nan 0.000 0.475 421 I N -1.749 118.882 120.570 0.102 0.000 2.813 421 I HA 0.090 4.260 4.170 -0.001 0.000 0.287 421 I C 1.221 177.401 176.117 0.106 0.000 1.196 421 I CA -0.007 61.358 61.300 0.108 0.000 1.421 421 I CB 0.864 38.906 38.000 0.070 0.000 1.365 421 I HN -0.018 nan 8.210 nan 0.000 0.591 422 T N 0.073 114.706 114.554 0.132 0.000 3.022 422 T HA 0.218 4.567 4.350 -0.001 0.000 0.250 422 T C 0.574 175.439 174.700 0.275 0.000 1.060 422 T CA 0.324 62.523 62.100 0.165 0.000 1.013 422 T CB -0.229 68.734 68.868 0.158 0.000 0.982 422 T HN 0.894 nan 8.240 nan 0.000 0.508 423 S N -0.461 115.380 115.700 0.235 0.000 2.550 423 S HA 0.606 5.075 4.470 -0.001 0.000 0.270 423 S C 0.383 175.084 174.600 0.169 0.000 1.145 423 S CA -0.996 57.360 58.200 0.260 0.000 0.852 423 S CB 1.279 64.526 63.200 0.079 0.000 1.119 423 S HN 0.070 nan 8.310 nan 0.000 0.465 424 L N 1.531 122.885 121.223 0.219 0.000 2.044 424 L HA 0.251 4.590 4.340 -0.001 0.000 0.205 424 L C 2.177 179.095 176.870 0.081 0.000 1.075 424 L CA 1.299 56.242 54.840 0.173 0.000 0.747 424 L CB -0.970 41.296 42.059 0.345 0.000 0.903 424 L HN 1.260 nan 8.230 nan 0.000 0.435 425 G N -0.004 108.871 108.800 0.125 0.000 2.136 425 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.242 425 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.242 425 G C 0.229 174.994 174.900 -0.225 0.000 0.989 425 G CA -0.052 45.054 45.100 0.009 0.000 0.682 425 G HN 0.244 nan 8.290 nan 0.000 0.522 426 L N 1.160 122.011 121.223 -0.620 0.000 2.583 426 L HA 0.292 4.632 4.340 -0.001 0.000 0.239 426 L C 2.157 178.194 176.870 -1.389 0.000 1.347 426 L CA -0.105 54.156 54.840 -0.965 0.000 1.246 426 L CB -0.128 41.292 42.059 -1.065 0.000 1.496 426 L HN 0.417 nan 8.230 nan 0.000 0.413 427 R N -1.698 118.367 120.500 -0.726 0.000 2.193 427 R HA -0.053 4.286 4.340 -0.001 0.000 0.229 427 R C 1.439 177.598 176.300 -0.235 0.000 1.110 427 R CA 1.046 56.898 56.100 -0.413 0.000 0.988 427 R CB -0.395 29.857 30.300 -0.080 0.000 0.871 427 R HN 0.274 nan 8.270 nan 0.000 0.458 428 S N 0.727 116.275 115.700 -0.253 0.000 2.575 428 S HA 0.108 4.577 4.470 -0.001 0.000 0.215 428 S C 0.284 174.810 174.600 -0.123 0.000 0.966 428 S CA -0.462 57.658 58.200 -0.134 0.000 0.911 428 S CB 0.065 63.204 63.200 -0.103 0.000 0.780 428 S HN 0.151 nan 8.310 nan 0.000 0.514 429 L N 2.607 123.694 121.223 -0.227 0.000 2.456 429 L HA 0.355 4.695 4.340 -0.001 0.000 0.277 429 L C 0.858 177.746 176.870 0.029 0.000 1.124 429 L CA 0.483 55.251 54.840 -0.119 0.000 0.880 429 L CB 0.174 42.096 42.059 -0.228 0.000 1.192 429 L HN 0.064 nan 8.230 nan 0.000 0.463 430 K N 3.805 124.225 120.400 0.034 0.000 2.435 430 K HA 0.308 4.628 4.320 -0.001 0.000 0.199 430 K C 0.551 177.188 176.600 0.061 0.000 1.153 430 K CA 0.602 56.918 56.287 0.048 0.000 0.974 430 K CB 0.172 32.690 32.500 0.031 0.000 0.997 430 K HN 0.687 nan 8.250 nan 0.000 0.547 431 E N -0.318 119.927 120.200 0.076 0.000 2.308 431 E HA 0.577 4.927 4.350 -0.001 0.000 0.275 431 E C -1.749 174.937 176.600 0.143 0.000 0.890 431 E CA -0.669 55.794 56.400 0.105 0.000 0.754 431 E CB 1.886 31.636 29.700 0.083 0.000 1.207 431 E HN 0.252 nan 8.360 nan 0.000 0.426 432 I N 3.829 124.529 120.570 0.217 0.000 2.437 432 I HA 0.148 4.317 4.170 -0.001 0.000 0.279 432 I C 0.764 177.007 176.117 0.210 0.000 1.028 432 I CA -0.182 61.258 61.300 0.234 0.000 1.142 432 I CB 1.708 39.913 38.000 0.341 0.000 1.266 432 I HN 0.489 nan 8.210 nan 0.000 0.461 433 S N 2.747 118.524 115.700 0.128 0.000 2.383 433 S HA -0.064 4.405 4.470 -0.001 0.000 0.227 433 S C 0.455 175.087 174.600 0.054 0.000 1.026 433 S CA 1.117 59.373 58.200 0.093 0.000 0.981 433 S CB -0.092 63.148 63.200 0.067 0.000 0.818 433 S HN 0.708 nan 8.310 nan 0.000 0.472 434 D N -1.883 118.533 120.400 0.026 0.000 2.583 434 D HA 0.541 5.180 4.640 -0.001 0.000 0.248 434 D C -0.406 175.855 176.300 -0.064 0.000 1.209 434 D CA 0.734 54.712 54.000 -0.037 0.000 0.848 434 D CB 1.694 42.478 40.800 -0.026 0.000 1.431 434 D HN 0.322 nan 8.370 nan 0.000 0.436 435 G N 1.444 110.160 108.800 -0.141 0.000 2.692 435 G HA2 0.007 3.966 3.960 -0.001 0.000 0.686 435 G HA3 0.007 3.966 3.960 -0.001 0.000 0.686 435 G C -0.971 173.806 174.900 -0.205 0.000 1.243 435 G CA -0.610 44.393 45.100 -0.161 0.000 0.782 435 G HN 0.477 nan 8.290 nan 0.000 0.625 436 D N -0.861 119.402 120.400 -0.227 0.000 2.354 436 D HA 0.560 5.199 4.640 -0.001 0.000 0.247 436 D C 0.504 176.871 176.300 0.113 0.000 1.138 436 D CA -0.105 53.808 54.000 -0.145 0.000 0.958 436 D CB 1.736 42.394 40.800 -0.235 0.000 1.144 436 D HN 0.446 nan 8.370 nan 0.000 0.458 437 V N 1.707 121.688 119.914 0.111 0.000 2.459 437 V HA 0.443 4.563 4.120 -0.001 0.000 0.295 437 V C -0.029 176.046 176.094 -0.031 0.000 1.029 437 V CA -0.775 61.544 62.300 0.031 0.000 0.874 437 V CB 1.734 33.459 31.823 -0.163 0.000 0.985 437 V HN 0.392 nan 8.190 nan 0.000 0.438 438 I N 5.863 126.352 120.570 -0.135 0.000 2.468 438 I HA 0.581 4.750 4.170 -0.001 0.000 0.285 438 I C -1.302 174.683 176.117 -0.220 0.000 1.039 438 I CA -0.534 60.610 61.300 -0.259 0.000 1.074 438 I CB 1.323 38.970 38.000 -0.588 0.000 1.228 438 I HN 0.562 nan 8.210 nan 0.000 0.436 439 I N 6.912 127.374 120.570 -0.180 0.000 2.382 439 I HA 0.361 4.531 4.170 -0.001 0.000 0.285 439 I C -0.410 175.649 176.117 -0.096 0.000 1.007 439 I CA -0.201 61.029 61.300 -0.116 0.000 1.142 439 I CB 1.771 39.728 38.000 -0.072 0.000 1.289 439 I HN 0.484 nan 8.210 nan 0.000 0.453 440 S N 4.294 119.942 115.700 -0.087 0.000 2.614 440 S HA 0.622 5.091 4.470 -0.001 0.000 0.288 440 S C 0.511 175.083 174.600 -0.047 0.000 1.137 440 S CA 0.198 58.352 58.200 -0.077 0.000 0.992 440 S CB 1.414 64.547 63.200 -0.112 0.000 1.026 440 S HN 1.089 nan 8.310 nan 0.000 0.486 441 G N 3.871 112.652 108.800 -0.032 0.000 2.168 441 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.257 441 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.257 441 G C -0.175 174.722 174.900 -0.005 0.000 0.997 441 G CA 0.097 45.187 45.100 -0.017 0.000 0.708 441 G HN 0.757 nan 8.290 nan 0.000 0.520 442 N N 0.927 119.625 118.700 -0.002 0.000 2.555 442 N HA 0.168 4.908 4.740 -0.001 0.000 0.244 442 N C 1.633 177.152 175.510 0.016 0.000 1.114 442 N CA 0.536 53.593 53.050 0.012 0.000 0.963 442 N CB 0.781 39.278 38.487 0.017 0.000 1.276 442 N HN 0.765 nan 8.380 nan 0.000 0.510 443 K N 0.608 121.017 120.400 0.015 0.000 2.439 443 K HA 0.014 4.334 4.320 -0.001 0.000 0.197 443 K C 0.117 176.726 176.600 0.014 0.000 1.041 443 K CA 0.848 57.142 56.287 0.011 0.000 0.970 443 K CB 0.263 32.769 32.500 0.010 0.000 0.773 443 K HN 0.150 nan 8.250 nan 0.000 0.479 444 N N 0.794 119.510 118.700 0.025 0.000 2.177 444 N HA 0.071 4.811 4.740 -0.001 0.000 0.218 444 N C -0.767 174.770 175.510 0.044 0.000 1.182 444 N CA -0.260 52.809 53.050 0.031 0.000 0.882 444 N CB 0.563 39.075 38.487 0.041 0.000 1.052 444 N HN 0.125 nan 8.380 nan 0.000 0.519 445 L N 1.563 122.813 121.223 0.045 0.000 2.313 445 L HA 0.278 4.618 4.340 -0.001 0.000 0.282 445 L C -0.175 176.715 176.870 0.034 0.000 1.092 445 L CA -0.118 54.766 54.840 0.073 0.000 0.831 445 L CB 0.224 42.330 42.059 0.079 0.000 1.159 445 L HN 0.013 nan 8.230 nan 0.000 0.442 446 c N 3.526 122.137 118.600 0.018 0.000 2.451 446 c HA 0.556 5.125 4.570 -0.001 0.000 0.391 446 c C 0.453 174.525 174.090 -0.029 0.000 1.286 446 c CA -0.194 56.011 56.329 -0.208 0.000 1.935 446 c CB 0.896 43.011 42.510 -0.657 0.000 2.188 446 c HN 0.992 nan 8.230 nan 0.000 0.523 447 Y N -1.880 118.435 120.300 0.025 0.000 3.727 447 Y HA -0.311 4.238 4.550 -0.001 0.000 0.381 447 Y C 1.898 177.784 175.900 -0.023 0.000 1.312 447 Y CA 0.902 58.999 58.100 -0.004 0.000 1.876 447 Y CB -2.139 36.329 38.460 0.012 0.000 0.856 447 Y HN 0.680 nan 8.280 nan 0.000 0.423 448 A N 0.673 123.603 122.820 0.182 0.000 1.933 448 A HA -0.188 4.131 4.320 -0.001 0.000 0.218 448 A C 1.814 179.537 177.584 0.231 0.000 1.175 448 A CA 2.068 54.244 52.037 0.231 0.000 0.628 448 A CB -0.484 18.676 19.000 0.266 0.000 0.814 448 A HN 0.582 nan 8.150 nan 0.000 0.444 449 N N -0.264 118.514 118.700 0.130 0.000 2.515 449 N HA -0.083 4.657 4.740 -0.001 0.000 0.185 449 N C 1.732 177.258 175.510 0.026 0.000 1.109 449 N CA 1.493 54.606 53.050 0.105 0.000 0.903 449 N CB -0.326 38.194 38.487 0.055 0.000 0.969 449 N HN 0.759 nan 8.380 nan 0.000 0.450 450 T N -1.407 113.127 114.554 -0.034 0.000 2.942 450 T HA 0.019 4.368 4.350 -0.001 0.000 0.265 450 T C 1.205 175.780 174.700 -0.207 0.000 1.062 450 T CA -0.045 61.998 62.100 -0.096 0.000 1.139 450 T CB -0.247 68.577 68.868 -0.073 0.000 0.883 450 T HN 0.255 nan 8.240 nan 0.000 0.468 451 I N 0.258 120.606 120.570 -0.369 0.000 2.720 451 I HA 0.356 4.526 4.170 -0.001 0.000 0.287 451 I C 0.005 175.825 176.117 -0.495 0.000 1.090 451 I CA -0.812 60.128 61.300 -0.600 0.000 1.384 451 I CB 0.647 37.975 38.000 -1.121 0.000 1.420 451 I HN 0.078 nan 8.210 nan 0.000 0.575 452 N N 4.332 122.768 118.700 -0.441 0.000 2.462 452 N HA 0.164 4.903 4.740 -0.001 0.000 0.242 452 N C -0.127 175.148 175.510 -0.391 0.000 1.010 452 N CA -0.666 52.212 53.050 -0.287 0.000 0.939 452 N CB 0.579 38.961 38.487 -0.176 0.000 1.127 452 N HN 0.781 nan 8.380 nan 0.000 0.509 453 W N 2.976 124.099 121.300 -0.295 0.000 2.418 453 W HA -0.049 4.611 4.660 -0.000 0.000 0.292 453 W C 2.590 178.512 176.519 -0.995 0.000 1.213 453 W CA 0.986 58.012 57.345 -0.531 0.000 1.283 453 W CB -0.116 29.099 29.460 -0.409 0.000 1.119 453 W HN 0.589 nan 8.180 nan 0.000 0.542 454 K N 1.394 121.527 120.400 -0.446 0.000 2.360 454 K HA -0.203 4.116 4.320 -0.001 0.000 0.201 454 K C 1.560 178.032 176.600 -0.213 0.000 1.046 454 K CA 1.941 58.035 56.287 -0.322 0.000 0.940 454 K CB -0.979 31.516 32.500 -0.009 0.000 0.748 454 K HN 0.421 nan 8.250 nan 0.000 0.465 455 K N -0.051 120.217 120.400 -0.221 0.000 2.418 455 K HA 0.159 4.478 4.320 -0.001 0.000 0.195 455 K C 1.585 178.127 176.600 -0.097 0.000 1.035 455 K CA 0.375 56.589 56.287 -0.122 0.000 1.003 455 K CB -0.016 32.414 32.500 -0.117 0.000 0.793 455 K HN 0.374 nan 8.250 nan 0.000 0.494 456 L N 0.542 121.662 121.223 -0.173 0.000 2.477 456 L HA 0.221 4.560 4.340 -0.001 0.000 0.220 456 L C 0.104 177.081 176.870 0.179 0.000 1.106 456 L CA -0.519 54.313 54.840 -0.013 0.000 0.851 456 L CB -0.051 42.019 42.059 0.018 0.000 0.994 456 L HN -0.013 nan 8.230 nan 0.000 0.462 457 F N 0.271 120.288 119.950 0.112 0.000 2.450 457 F HA 0.336 4.863 4.527 -0.000 0.000 0.339 457 F C 1.396 177.234 175.800 0.062 0.000 1.146 457 F CA -0.667 57.389 58.000 0.093 0.000 1.267 457 F CB 0.498 39.553 39.000 0.092 0.000 1.178 457 F HN -0.187 nan 8.300 nan 0.000 0.585 458 G N 0.124 109.074 108.800 0.249 0.000 2.958 458 G HA2 0.145 4.104 3.960 -0.001 0.000 0.225 458 G HA3 0.145 4.104 3.960 -0.001 0.000 0.225 458 G C -0.070 174.877 174.900 0.079 0.000 1.036 458 G CA 0.058 45.238 45.100 0.134 0.000 0.880 458 G HN 0.560 nan 8.290 nan 0.000 0.557 459 T N 0.461 115.042 114.554 0.046 0.000 2.885 459 T HA 0.528 4.877 4.350 -0.001 0.000 0.285 459 T C -0.119 174.573 174.700 -0.014 0.000 1.019 459 T CA -0.290 61.809 62.100 -0.001 0.000 1.010 459 T CB 2.009 70.852 68.868 -0.042 0.000 1.022 459 T HN 0.053 nan 8.240 nan 0.000 0.466 460 S N 0.959 116.653 115.700 -0.009 0.000 2.533 460 S HA 0.441 4.910 4.470 -0.001 0.000 0.282 460 S C 1.439 176.007 174.600 -0.053 0.000 1.304 460 S CA 0.935 59.129 58.200 -0.010 0.000 1.063 460 S CB -0.403 62.796 63.200 -0.003 0.000 0.881 460 S HN 1.303 nan 8.310 nan 0.000 0.493 461 G N 3.340 112.105 108.800 -0.058 0.000 2.179 461 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.220 461 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.220 461 G C -0.061 174.731 174.900 -0.181 0.000 0.990 461 G CA 0.018 45.062 45.100 -0.094 0.000 0.646 461 G HN 0.738 nan 8.290 nan 0.000 0.517 462 Q N 0.631 120.248 119.800 -0.306 0.000 2.311 462 Q HA 0.473 4.812 4.340 -0.001 0.000 0.272 462 Q C 0.340 176.063 176.000 -0.462 0.000 1.012 462 Q CA 0.681 56.104 55.803 -0.633 0.000 0.891 462 Q CB 0.560 28.484 28.738 -1.357 0.000 1.201 462 Q HN 0.629 nan 8.270 nan 0.000 0.391 463 K N -0.613 119.610 120.400 -0.295 0.000 2.439 463 K HA 0.649 4.969 4.320 -0.001 0.000 0.260 463 K C -1.001 175.623 176.600 0.041 0.000 1.032 463 K CA -0.988 55.303 56.287 0.006 0.000 0.882 463 K CB 1.208 33.721 32.500 0.022 0.000 1.420 463 K HN 0.447 nan 8.250 nan 0.000 0.455 464 T N -1.579 113.010 114.554 0.057 0.000 2.824 464 T HA 0.493 4.842 4.350 -0.001 0.000 0.282 464 T C -0.875 173.764 174.700 -0.101 0.000 0.993 464 T CA -1.000 61.034 62.100 -0.111 0.000 0.967 464 T CB 0.826 69.408 68.868 -0.476 0.000 0.960 464 T HN 0.478 nan 8.240 nan 0.000 0.441 465 K N 3.754 124.104 120.400 -0.084 0.000 2.292 465 K HA 0.433 4.752 4.320 -0.001 0.000 0.270 465 K C -0.682 175.845 176.600 -0.122 0.000 1.062 465 K CA -0.523 55.722 56.287 -0.070 0.000 0.916 465 K CB 1.104 33.591 32.500 -0.023 0.000 1.166 465 K HN 0.635 nan 8.250 nan 0.000 0.458 466 I N 6.424 126.931 120.570 -0.104 0.000 2.347 466 I HA 0.287 4.456 4.170 -0.001 0.000 0.283 466 I C 0.040 176.128 176.117 -0.049 0.000 1.058 466 I CA -0.549 60.701 61.300 -0.084 0.000 1.202 466 I CB 0.339 38.302 38.000 -0.062 0.000 1.386 466 I HN 0.468 nan 8.210 nan 0.000 0.475 467 I N 1.215 121.754 120.570 -0.051 0.000 2.689 467 I HA 0.534 4.703 4.170 -0.001 0.000 0.299 467 I C 0.454 176.552 176.117 -0.031 0.000 1.059 467 I CA -0.679 60.599 61.300 -0.038 0.000 1.055 467 I CB 2.128 40.104 38.000 -0.041 0.000 1.243 467 I HN 0.445 nan 8.210 nan 0.000 0.425 468 S N 2.501 118.188 115.700 -0.022 0.000 3.533 468 S HA -0.172 4.297 4.470 -0.001 0.000 0.347 468 S C 0.053 174.645 174.600 -0.013 0.000 1.101 468 S CA 0.724 58.914 58.200 -0.017 0.000 1.009 468 S CB -2.078 61.111 63.200 -0.018 0.000 0.916 468 S HN 0.862 nan 8.310 nan 0.000 0.496 469 N N 0.889 119.582 118.700 -0.011 0.000 2.478 469 N HA 0.297 5.036 4.740 -0.001 0.000 0.275 469 N C 0.491 175.997 175.510 -0.006 0.000 1.221 469 N CA -0.782 52.265 53.050 -0.004 0.000 0.979 469 N CB 0.445 38.934 38.487 0.003 0.000 1.202 469 N HN 0.346 nan 8.380 nan 0.000 0.564 470 R N -0.240 120.257 120.500 -0.006 0.000 2.619 470 R HA 0.016 4.356 4.340 -0.001 0.000 0.268 470 R C 0.517 176.803 176.300 -0.023 0.000 0.990 470 R CA 0.173 56.265 56.100 -0.014 0.000 1.092 470 R CB -0.008 30.281 30.300 -0.018 0.000 0.935 470 R HN 0.645 nan 8.270 nan 0.000 0.415 471 G N 2.089 110.875 108.800 -0.024 0.000 2.483 471 G HA2 0.006 3.965 3.960 -0.001 0.000 0.248 471 G HA3 0.006 3.965 3.960 -0.001 0.000 0.248 471 G C 0.145 175.021 174.900 -0.039 0.000 1.248 471 G CA -0.508 44.576 45.100 -0.026 0.000 0.838 471 G HN 0.864 nan 8.290 nan 0.000 0.566 472 E N 0.880 121.058 120.200 -0.037 0.000 2.110 472 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 472 E C 2.177 178.747 176.600 -0.050 0.000 0.988 472 E CA 1.321 57.691 56.400 -0.049 0.000 0.804 472 E CB 0.043 29.721 29.700 -0.037 0.000 0.745 472 E HN 0.706 nan 8.360 nan 0.000 0.458 473 N N 0.351 119.029 118.700 -0.036 0.000 2.069 473 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 473 N C 1.903 177.392 175.510 -0.035 0.000 1.031 473 N CA 1.998 55.029 53.050 -0.031 0.000 0.852 473 N CB -0.029 38.445 38.487 -0.023 0.000 1.018 473 N HN 0.073 nan 8.380 nan 0.000 0.423 474 S N -0.763 114.916 115.700 -0.035 0.000 2.383 474 S HA -0.127 4.342 4.470 -0.001 0.000 0.227 474 S C 2.293 176.865 174.600 -0.047 0.000 1.026 474 S CA 1.061 59.241 58.200 -0.033 0.000 0.981 474 S CB -0.980 62.204 63.200 -0.027 0.000 0.818 474 S HN 0.518 nan 8.310 nan 0.000 0.472 475 c N 2.226 120.784 118.600 -0.070 0.000 2.413 475 c HA 0.033 4.602 4.570 -0.001 0.000 0.276 475 c C 3.448 177.486 174.090 -0.087 0.000 1.236 475 c CA 1.496 57.760 56.329 -0.108 0.000 1.735 475 c CB -1.633 40.772 42.510 -0.175 0.000 2.031 475 c HN 0.878 nan 8.230 nan 0.000 0.474 476 K N 0.494 120.852 120.400 -0.069 0.000 2.063 476 K HA -0.003 4.316 4.320 -0.001 0.000 0.208 476 K C 2.068 178.646 176.600 -0.035 0.000 1.048 476 K CA 1.978 58.235 56.287 -0.050 0.000 0.928 476 K CB -1.160 31.316 32.500 -0.041 0.000 0.713 476 K HN 0.645 nan 8.250 nan 0.000 0.442 477 A N 1.169 123.970 122.820 -0.031 0.000 2.066 477 A HA -0.017 4.303 4.320 -0.001 0.000 0.218 477 A C 2.259 179.833 177.584 -0.017 0.000 1.157 477 A CA 2.050 54.075 52.037 -0.021 0.000 0.670 477 A CB -0.564 18.425 19.000 -0.018 0.000 0.804 477 A HN 0.738 nan 8.150 nan 0.000 0.453 478 T N -4.458 110.084 114.554 -0.020 0.000 3.186 478 T HA 0.430 4.780 4.350 -0.001 0.000 0.257 478 T C 1.127 175.824 174.700 -0.005 0.000 1.029 478 T CA 0.781 62.875 62.100 -0.010 0.000 0.916 478 T CB -0.155 68.707 68.868 -0.009 0.000 1.041 478 T HN 1.545 nan 8.240 nan 0.000 0.562 479 G N 1.711 110.504 108.800 -0.011 0.000 2.258 479 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.274 479 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.274 479 G C -0.012 174.895 174.900 0.012 0.000 1.021 479 G CA 0.154 45.253 45.100 -0.001 0.000 0.798 479 G HN 0.644 nan 8.290 nan 0.000 0.507 480 Q N -0.123 119.659 119.800 -0.031 0.000 3.091 480 Q HA 0.496 4.835 4.340 -0.001 0.000 0.301 480 Q C 0.645 176.527 176.000 -0.198 0.000 1.337 480 Q CA -0.050 55.711 55.803 -0.069 0.000 1.083 480 Q CB 0.826 29.479 28.738 -0.142 0.000 1.477 480 Q HN 0.786 nan 8.270 nan 0.000 0.537 481 V N -3.385 116.530 119.914 0.002 0.000 3.181 481 V HA 0.562 4.681 4.120 -0.001 0.000 0.314 481 V C 0.163 176.391 176.094 0.223 0.000 1.173 481 V CA -1.250 61.069 62.300 0.032 0.000 1.052 481 V CB 1.360 33.184 31.823 0.001 0.000 1.123 481 V HN 0.328 nan 8.190 nan 0.000 0.454 482 c N 1.149 119.850 118.600 0.168 0.000 2.676 482 c HA 0.331 4.900 4.570 -0.001 0.000 0.416 482 c C 0.742 174.908 174.090 0.127 0.000 1.299 482 c CA 0.270 56.695 56.329 0.160 0.000 2.048 482 c CB -1.324 41.234 42.510 0.080 0.000 2.713 482 c HN 1.078 nan 8.230 nan 0.000 0.624 483 H N 1.221 120.318 119.070 0.046 0.000 2.929 483 H HA 0.238 4.793 4.556 -0.001 0.000 0.358 483 H C 1.139 176.476 175.328 0.016 0.000 1.111 483 H CA 0.888 56.953 56.048 0.029 0.000 1.409 483 H CB 0.719 30.491 29.762 0.017 0.000 1.373 483 H HN 0.765 nan 8.280 nan 0.000 0.610 484 A N 4.152 126.684 122.820 -0.480 0.000 2.042 484 A HA -0.193 4.127 4.320 -0.001 0.000 0.222 484 A C 2.338 179.897 177.584 -0.042 0.000 1.167 484 A CA 2.308 54.197 52.037 -0.246 0.000 0.649 484 A CB -1.130 17.684 19.000 -0.310 0.000 0.809 484 A HN 0.742 nan 8.150 nan 0.000 0.457 485 L N -2.016 119.295 121.223 0.147 0.000 2.640 485 L HA 0.339 4.678 4.340 -0.001 0.000 0.230 485 L C 1.181 178.117 176.870 0.110 0.000 1.123 485 L CA 0.415 55.349 54.840 0.157 0.000 0.900 485 L CB -1.759 40.428 42.059 0.213 0.000 1.146 485 L HN 0.507 nan 8.230 nan 0.000 0.484 486 c N 0.948 119.612 118.600 0.106 0.000 2.656 486 c HA 0.511 5.080 4.570 -0.001 0.000 0.391 486 c C 1.690 175.789 174.090 0.015 0.000 1.300 486 c CA -0.163 56.193 56.329 0.046 0.000 2.302 486 c CB 0.758 43.289 42.510 0.036 0.000 2.655 486 c HN 0.787 nan 8.230 nan 0.000 0.656 487 S N 1.471 117.168 115.700 -0.006 0.000 2.655 487 S HA 0.299 4.769 4.470 -0.001 0.000 0.265 487 S C -2.023 172.557 174.600 -0.033 0.000 1.240 487 S CA -0.740 57.449 58.200 -0.018 0.000 0.986 487 S CB -0.071 63.116 63.200 -0.023 0.000 0.985 487 S HN 0.596 nan 8.310 nan 0.000 0.562 488 P HA 0.128 nan 4.420 nan 0.000 0.234 488 P C 1.106 178.363 177.300 -0.072 0.000 1.162 488 P CA 1.307 64.379 63.100 -0.046 0.000 0.759 488 P CB -0.580 31.097 31.700 -0.038 0.000 0.813 489 E N 0.165 120.314 120.200 -0.084 0.000 2.427 489 E HA 0.286 4.635 4.350 -0.001 0.000 0.196 489 E C 1.196 177.684 176.600 -0.187 0.000 1.028 489 E CA 0.776 57.101 56.400 -0.125 0.000 0.864 489 E CB -1.048 28.587 29.700 -0.109 0.000 0.813 489 E HN 0.364 nan 8.360 nan 0.000 0.514 490 G N -1.710 106.997 108.800 -0.157 0.000 2.660 490 G HA2 0.030 3.990 3.960 -0.001 0.000 0.247 490 G HA3 0.030 3.990 3.960 -0.001 0.000 0.247 490 G C 0.384 175.144 174.900 -0.233 0.000 1.328 490 G CA -0.030 44.952 45.100 -0.196 0.000 0.884 490 G HN 1.737 nan 8.290 nan 0.000 0.531 491 c N -4.267 114.156 118.600 -0.295 0.000 3.291 491 c HA 0.827 5.396 4.570 -0.001 0.000 0.316 491 c C 0.416 174.240 174.090 -0.444 0.000 1.391 491 c CA -0.559 55.602 56.329 -0.280 0.000 1.394 491 c CB 0.803 43.255 42.510 -0.095 0.000 1.744 491 c HN 1.147 nan 8.230 nan 0.000 0.461 492 W N 0.868 122.081 121.300 -0.145 0.000 3.220 492 W HA 0.541 5.200 4.660 -0.002 0.000 0.328 492 W C 1.099 177.416 176.519 -0.337 0.000 1.205 492 W CA 0.666 57.913 57.345 -0.162 0.000 1.773 492 W CB 0.673 30.062 29.460 -0.119 0.000 1.086 492 W HN 1.284 nan 8.180 nan 0.000 0.622 493 G N -0.634 107.939 108.800 -0.379 0.000 2.489 493 G HA2 0.200 4.159 3.960 -0.001 0.000 0.305 493 G HA3 0.200 4.159 3.960 -0.001 0.000 0.305 493 G C -2.468 172.053 174.900 -0.633 0.000 1.311 493 G CA -0.594 44.042 45.100 -0.774 0.000 0.813 493 G HN -0.399 nan 8.290 nan 0.000 0.480 494 P HA 0.143 nan 4.420 nan 0.000 0.231 494 P C 0.119 177.449 177.300 0.050 0.000 1.168 494 P CA 0.703 63.803 63.100 0.001 0.000 0.779 494 P CB 0.406 32.181 31.700 0.125 0.000 0.844 495 E N 0.219 120.397 120.200 -0.037 0.000 2.318 495 E HA 0.166 4.515 4.350 -0.001 0.000 0.265 495 E C -1.661 174.832 176.600 -0.178 0.000 1.069 495 E CA -2.395 53.953 56.400 -0.087 0.000 0.893 495 E CB -0.265 29.394 29.700 -0.068 0.000 1.076 495 E HN -0.026 nan 8.360 nan 0.000 0.414 496 P HA -0.202 nan 4.420 nan 0.000 0.215 496 P C 1.172 178.392 177.300 -0.134 0.000 1.157 496 P CA 2.373 65.269 63.100 -0.341 0.000 0.874 496 P CB 0.103 31.581 31.700 -0.371 0.000 0.790 497 R N 0.226 120.668 120.500 -0.097 0.000 2.357 497 R HA -0.091 4.249 4.340 -0.001 0.000 0.202 497 R C 1.398 177.693 176.300 -0.008 0.000 1.047 497 R CA 1.516 57.590 56.100 -0.043 0.000 1.034 497 R CB -1.866 28.413 30.300 -0.033 0.000 0.875 497 R HN 0.318 nan 8.270 nan 0.000 0.473 498 D N -1.050 119.345 120.400 -0.009 0.000 2.389 498 D HA 0.067 4.707 4.640 -0.001 0.000 0.206 498 D C 0.170 176.513 176.300 0.072 0.000 1.055 498 D CA 0.155 54.185 54.000 0.050 0.000 0.856 498 D CB -0.139 40.661 40.800 -0.001 0.000 0.957 498 D HN 0.497 nan 8.370 nan 0.000 0.509 499 c N 1.156 119.764 118.600 0.015 0.000 2.689 499 c HA 0.128 4.697 4.570 -0.001 0.000 0.409 499 c C 2.434 176.529 174.090 0.008 0.000 1.293 499 c CA -0.894 55.429 56.329 -0.011 0.000 2.136 499 c CB 1.073 43.579 42.510 -0.006 0.000 2.719 499 c HN 0.015 nan 8.230 nan 0.000 0.644 500 V N 2.273 122.159 119.914 -0.046 0.000 2.232 500 V HA -0.063 4.056 4.120 -0.001 0.000 0.239 500 V C 1.191 177.277 176.094 -0.013 0.000 1.040 500 V CA 1.735 64.020 62.300 -0.025 0.000 0.996 500 V CB -0.491 31.270 31.823 -0.104 0.000 0.638 500 V HN 0.924 nan 8.190 nan 0.000 0.453 501 S N -1.795 113.886 115.700 -0.031 0.000 2.608 501 S HA 0.448 4.917 4.470 -0.001 0.000 0.291 501 S C -0.375 174.218 174.600 -0.012 0.000 1.146 501 S CA -0.509 57.679 58.200 -0.020 0.000 1.043 501 S CB 1.823 65.007 63.200 -0.027 0.000 1.037 501 S HN 0.484 nan 8.310 nan 0.000 0.520 502 C N 0.000 119.297 119.300 -0.006 0.000 2.653 502 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 502 C CA 0.000 59.018 59.018 0.001 0.000 1.963 502 C CB 0.000 27.741 27.740 0.001 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568