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_E DATA FIRST_RESID 309 DATA SEQUENCE EKKVcNGIGI GEFKDSLSIN ATNIKHFKNc TSISGDLHIL PVAFRGDSFT DATA SEQUENCE HTPPLDPQEL DILKTVKEIT GFLLIQAWPE NRTDLHAFEN LEIIRGRTKQ DATA SEQUENCE HGQFSLAVVS LNITSLGLRS LKEISDGDVI ISGNKNLcYA NTINWKKLFG DATA SEQUENCE TSGQKTKIIS NRGENScKAT GQVcHALcSP EGcWGPEPRD cVSC 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 309 E HA 0.000 nan 4.350 nan 0.000 0.291 309 E C 0.000 176.609 176.600 0.015 0.000 1.382 309 E CA 0.000 56.407 56.400 0.011 0.000 0.976 309 E CB 0.000 29.706 29.700 0.010 0.000 0.812 310 K N 1.407 121.816 120.400 0.016 0.000 2.276 310 K HA 0.719 5.038 4.320 -0.000 0.000 0.283 310 K C 0.083 176.697 176.600 0.022 0.000 1.044 310 K CA 0.198 56.497 56.287 0.020 0.000 0.944 310 K CB 0.960 33.472 32.500 0.020 0.000 1.012 310 K HN 0.775 nan 8.250 nan 0.000 0.472 311 K N 1.387 121.804 120.400 0.029 0.000 2.427 311 K HA 0.620 4.939 4.320 -0.000 0.000 0.252 311 K C -1.652 174.972 176.600 0.040 0.000 0.931 311 K CA -0.667 55.639 56.287 0.031 0.000 0.793 311 K CB 2.106 34.625 32.500 0.032 0.000 1.211 311 K HN 0.346 nan 8.250 nan 0.000 0.426 312 V N 3.665 123.600 119.914 0.035 0.000 2.495 312 V HA 0.509 4.629 4.120 -0.000 0.000 0.298 312 V C -0.688 175.430 176.094 0.040 0.000 1.031 312 V CA -0.655 61.670 62.300 0.041 0.000 0.871 312 V CB 1.360 33.203 31.823 0.032 0.000 0.988 312 V HN 0.897 nan 8.190 nan 0.000 0.432 313 c N 3.239 121.875 118.600 0.060 0.000 2.797 313 c HA 0.508 5.078 4.570 -0.000 0.000 0.306 313 c C 0.051 174.196 174.090 0.092 0.000 1.207 313 c CA -1.323 55.039 56.329 0.055 0.000 1.507 313 c CB 1.802 44.335 42.510 0.038 0.000 2.028 313 c HN 0.840 nan 8.230 nan 0.000 0.475 314 N N 0.717 119.478 118.700 0.102 0.000 2.416 314 N HA 0.378 5.117 4.740 -0.000 0.000 0.246 314 N C 0.389 176.053 175.510 0.257 0.000 1.260 314 N CA 0.477 53.626 53.050 0.166 0.000 0.897 314 N CB 0.656 39.241 38.487 0.163 0.000 1.110 314 N HN 0.979 nan 8.380 nan 0.000 0.439 315 G N 0.224 109.151 108.800 0.213 0.000 2.522 315 G HA2 0.401 4.361 3.960 -0.000 0.000 0.304 315 G HA3 0.401 4.361 3.960 -0.000 0.000 0.304 315 G C 0.132 175.126 174.900 0.156 0.000 1.210 315 G CA -0.583 44.626 45.100 0.182 0.000 0.960 315 G HN 0.429 nan 8.290 nan 0.000 0.497 316 I N 1.053 121.640 120.570 0.027 0.000 2.668 316 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 316 I C 1.512 177.577 176.117 -0.085 0.000 1.168 316 I CA 1.787 63.046 61.300 -0.068 0.000 1.424 316 I CB 0.113 38.008 38.000 -0.175 0.000 1.377 316 I HN 1.029 nan 8.210 nan 0.000 0.560 317 G N 6.356 115.151 108.800 -0.008 0.000 2.141 317 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.231 317 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.231 317 G C -0.061 174.860 174.900 0.035 0.000 0.984 317 G CA 0.171 45.253 45.100 -0.029 0.000 0.660 317 G HN 0.730 nan 8.290 nan 0.000 0.525 318 I N -4.395 116.229 120.570 0.091 0.000 3.004 318 I HA 0.804 4.974 4.170 -0.000 0.000 0.305 318 I C 1.065 177.218 176.117 0.060 0.000 1.312 318 I CA -0.461 60.879 61.300 0.067 0.000 0.992 318 I CB 1.623 39.657 38.000 0.056 0.000 1.282 318 I HN 1.641 nan 8.210 nan 0.000 0.449 319 G N 3.382 112.181 108.800 -0.001 0.000 2.574 319 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.286 319 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.286 319 G C 0.763 175.579 174.900 -0.139 0.000 1.212 319 G CA 0.806 45.865 45.100 -0.068 0.000 0.979 319 G HN 1.281 nan 8.290 nan 0.000 0.557 320 E N 1.157 121.176 120.200 -0.301 0.000 2.472 320 E HA 0.019 4.369 4.350 -0.000 0.000 0.200 320 E C 1.816 178.129 176.600 -0.479 0.000 1.046 320 E CA 1.478 57.625 56.400 -0.422 0.000 0.871 320 E CB -0.291 29.076 29.700 -0.556 0.000 0.806 320 E HN 0.637 nan 8.360 nan 0.000 0.533 321 F N 1.351 121.258 119.950 -0.072 0.000 2.645 321 F HA 0.253 4.779 4.527 -0.000 0.000 0.300 321 F C 1.379 177.158 175.800 -0.036 0.000 1.115 321 F CA -0.087 57.889 58.000 -0.040 0.000 1.355 321 F CB -0.051 38.947 39.000 -0.002 0.000 1.026 321 F HN -0.102 nan 8.300 nan 0.000 0.536 322 K N 0.417 120.854 120.400 0.060 0.000 2.436 322 K HA 0.069 4.389 4.320 -0.000 0.000 0.275 322 K C 0.655 177.279 176.600 0.040 0.000 0.999 322 K CA 0.281 56.589 56.287 0.036 0.000 0.980 322 K CB -0.578 31.924 32.500 0.003 0.000 0.919 322 K HN 0.453 nan 8.250 nan 0.000 0.484 323 D N -0.182 120.237 120.400 0.032 0.000 2.870 323 D HA -0.117 4.523 4.640 -0.000 0.000 0.228 323 D C -0.746 175.582 176.300 0.046 0.000 1.147 323 D CA 1.533 55.554 54.000 0.034 0.000 0.757 323 D CB -1.729 39.093 40.800 0.037 0.000 1.091 323 D HN 0.443 nan 8.370 nan 0.000 0.429 324 S N -0.068 115.658 115.700 0.044 0.000 2.474 324 S HA 0.394 4.864 4.470 -0.000 0.000 0.321 324 S C 1.612 176.190 174.600 -0.036 0.000 1.080 324 S CA -0.768 57.458 58.200 0.044 0.000 1.106 324 S CB 1.695 64.967 63.200 0.119 0.000 0.984 324 S HN 0.144 nan 8.310 nan 0.000 0.464 325 L N 2.091 123.301 121.223 -0.022 0.000 2.046 325 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 325 L C 1.317 178.145 176.870 -0.069 0.000 1.077 325 L CA 0.859 55.674 54.840 -0.042 0.000 0.747 325 L CB -0.162 41.903 42.059 0.009 0.000 0.896 325 L HN 0.706 nan 8.230 nan 0.000 0.432 326 S N -1.924 113.751 115.700 -0.042 0.000 2.615 326 S HA 0.370 4.839 4.470 -0.000 0.000 0.269 326 S C -0.574 173.988 174.600 -0.062 0.000 1.161 326 S CA -0.932 57.249 58.200 -0.031 0.000 0.817 326 S CB 0.859 64.078 63.200 0.030 0.000 1.131 326 S HN 0.026 nan 8.310 nan 0.000 0.467 327 I N 3.425 123.938 120.570 -0.095 0.000 2.826 327 I HA 0.112 4.282 4.170 -0.000 0.000 0.295 327 I C 0.272 176.309 176.117 -0.134 0.000 1.213 327 I CA 0.752 61.962 61.300 -0.150 0.000 1.436 327 I CB -0.482 37.388 38.000 -0.216 0.000 1.348 327 I HN 0.843 nan 8.210 nan 0.000 0.570 328 N N 4.157 122.805 118.700 -0.086 0.000 3.020 328 N HA 0.405 5.145 4.740 -0.000 0.000 0.248 328 N C 0.014 175.508 175.510 -0.026 0.000 1.480 328 N CA -0.331 52.668 53.050 -0.085 0.000 0.874 328 N CB 0.982 39.443 38.487 -0.045 0.000 1.433 328 N HN 0.368 nan 8.380 nan 0.000 0.530 329 A N -0.599 122.204 122.820 -0.028 0.000 2.024 329 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 329 A C 1.497 179.112 177.584 0.052 0.000 1.164 329 A CA 2.199 54.239 52.037 0.006 0.000 0.643 329 A CB -1.315 17.686 19.000 0.001 0.000 0.806 329 A HN 0.758 nan 8.150 nan 0.000 0.451 330 T N 0.611 115.213 114.554 0.080 0.000 2.937 330 T HA -0.081 4.269 4.350 -0.000 0.000 0.260 330 T C 1.673 176.504 174.700 0.219 0.000 1.051 330 T CA 1.389 63.565 62.100 0.126 0.000 1.141 330 T CB -0.318 68.623 68.868 0.122 0.000 0.879 330 T HN 0.883 nan 8.240 nan 0.000 0.459 331 N N 0.980 119.826 118.700 0.243 0.000 2.388 331 N HA 0.154 4.894 4.740 -0.000 0.000 0.176 331 N C 1.583 177.356 175.510 0.439 0.000 1.062 331 N CA 0.145 53.446 53.050 0.418 0.000 0.895 331 N CB -0.681 38.055 38.487 0.414 0.000 1.018 331 N HN 0.318 nan 8.380 nan 0.000 0.456 332 I N 0.176 120.903 120.570 0.262 0.000 2.614 332 I HA -0.148 4.021 4.170 -0.000 0.000 0.258 332 I C 2.319 178.573 176.117 0.228 0.000 1.189 332 I CA 1.112 62.560 61.300 0.247 0.000 1.462 332 I CB -0.165 37.868 38.000 0.055 0.000 1.092 332 I HN 0.405 nan 8.210 nan 0.000 0.442 333 K N -0.431 120.037 120.400 0.113 0.000 2.288 333 K HA -0.181 4.139 4.320 -0.000 0.000 0.201 333 K C 1.489 178.048 176.600 -0.068 0.000 1.048 333 K CA 1.548 57.820 56.287 -0.025 0.000 0.956 333 K CB -1.270 31.140 32.500 -0.149 0.000 0.746 333 K HN 0.593 nan 8.250 nan 0.000 0.461 334 H N -1.767 117.392 119.070 0.149 0.000 2.547 334 H HA 0.286 4.842 4.556 -0.000 0.000 0.266 334 H C 0.387 175.665 175.328 -0.082 0.000 0.988 334 H CA 0.473 56.553 56.048 0.053 0.000 1.147 334 H CB -0.052 29.777 29.762 0.111 0.000 1.365 334 H HN 0.475 nan 8.280 nan 0.000 0.589 335 F N 0.129 120.164 119.950 0.141 0.000 2.664 335 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 335 F C 0.960 176.785 175.800 0.043 0.000 1.092 335 F CA -0.462 57.587 58.000 0.082 0.000 1.305 335 F CB 0.417 39.427 39.000 0.017 0.000 1.054 335 F HN -0.200 nan 8.300 nan 0.000 0.565 336 K N 1.843 122.331 120.400 0.146 0.000 2.430 336 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 336 K C 0.659 177.299 176.600 0.068 0.000 1.063 336 K CA 0.570 56.905 56.287 0.080 0.000 1.071 336 K CB -0.385 32.133 32.500 0.030 0.000 0.899 336 K HN 0.185 nan 8.250 nan 0.000 0.473 337 N N 1.215 119.953 118.700 0.063 0.000 2.936 337 N HA -0.212 4.528 4.740 -0.000 0.000 0.236 337 N C -0.795 174.754 175.510 0.064 0.000 0.930 337 N CA 1.080 54.160 53.050 0.050 0.000 0.966 337 N CB -2.316 36.191 38.487 0.033 0.000 1.090 337 N HN 0.527 nan 8.380 nan 0.000 0.592 338 c N 1.458 120.118 118.600 0.100 0.000 2.648 338 c HA 0.281 4.851 4.570 -0.000 0.000 0.415 338 c C 2.236 176.387 174.090 0.102 0.000 1.366 338 c CA 0.561 56.959 56.329 0.114 0.000 1.756 338 c CB 0.104 42.728 42.510 0.189 0.000 2.549 338 c HN 0.569 nan 8.230 nan 0.000 0.597 339 T N -1.110 113.491 114.554 0.079 0.000 2.971 339 T HA 0.126 4.475 4.350 -0.000 0.000 0.252 339 T C 0.462 175.204 174.700 0.070 0.000 1.022 339 T CA 0.075 62.214 62.100 0.065 0.000 0.980 339 T CB 0.165 69.059 68.868 0.044 0.000 1.044 339 T HN 0.492 nan 8.240 nan 0.000 0.501 340 S N 1.834 117.580 115.700 0.077 0.000 2.707 340 S HA 0.594 5.064 4.470 -0.000 0.000 0.303 340 S C -0.774 173.884 174.600 0.096 0.000 1.132 340 S CA -0.772 57.473 58.200 0.075 0.000 1.046 340 S CB 0.799 64.032 63.200 0.056 0.000 1.004 340 S HN 0.292 nan 8.310 nan 0.000 0.483 341 I N 3.262 123.896 120.570 0.106 0.000 2.312 341 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 341 I C 0.745 176.913 176.117 0.085 0.000 1.031 341 I CA -0.148 61.227 61.300 0.126 0.000 1.293 341 I CB 1.095 39.176 38.000 0.135 0.000 1.403 341 I HN 0.528 nan 8.210 nan 0.000 0.484 342 S N 5.901 121.652 115.700 0.084 0.000 2.955 342 S HA 0.662 5.132 4.470 -0.000 0.000 0.294 342 S C 0.263 174.896 174.600 0.056 0.000 1.198 342 S CA 0.276 58.513 58.200 0.060 0.000 1.008 342 S CB -0.477 62.754 63.200 0.053 0.000 1.279 342 S HN 1.085 nan 8.310 nan 0.000 0.508 343 G N 3.473 112.293 108.800 0.032 0.000 2.247 343 G HA2 0.069 4.029 3.960 -0.000 0.000 0.229 343 G HA3 0.069 4.029 3.960 -0.000 0.000 0.229 343 G C -2.053 172.802 174.900 -0.075 0.000 1.345 343 G CA -0.673 44.428 45.100 0.001 0.000 1.100 343 G HN 0.528 nan 8.290 nan 0.000 0.473 344 D N 0.039 120.350 120.400 -0.148 0.000 2.350 344 D HA 0.653 5.292 4.640 -0.000 0.000 0.238 344 D C -0.481 175.708 176.300 -0.185 0.000 0.989 344 D CA -0.301 53.470 54.000 -0.381 0.000 0.921 344 D CB 2.327 42.599 40.800 -0.880 0.000 1.297 344 D HN 0.348 nan 8.370 nan 0.000 0.490 345 L N 1.613 122.700 121.223 -0.226 0.000 2.313 345 L HA 0.291 4.631 4.340 -0.000 0.000 0.283 345 L C -0.933 175.944 176.870 0.011 0.000 1.013 345 L CA -0.652 54.153 54.840 -0.059 0.000 0.816 345 L CB 1.081 43.096 42.059 -0.073 0.000 1.236 345 L HN 0.248 nan 8.230 nan 0.000 0.419 346 H N 4.238 123.253 119.070 -0.092 0.000 2.505 346 H HA 0.521 5.077 4.556 -0.000 0.000 0.338 346 H C -0.702 174.634 175.328 0.014 0.000 1.057 346 H CA -0.389 55.659 56.048 -0.001 0.000 1.202 346 H CB 1.555 31.323 29.762 0.009 0.000 1.466 346 H HN 0.366 nan 8.280 nan 0.000 0.499 347 I N 5.015 125.689 120.570 0.172 0.000 2.464 347 I HA 0.214 4.384 4.170 -0.000 0.000 0.277 347 I C -0.572 175.663 176.117 0.197 0.000 1.040 347 I CA -0.117 61.293 61.300 0.182 0.000 1.153 347 I CB 0.559 38.755 38.000 0.326 0.000 1.274 347 I HN 0.261 nan 8.210 nan 0.000 0.469 348 L N 6.385 127.687 121.223 0.132 0.000 2.365 348 L HA 0.516 4.856 4.340 -0.000 0.000 0.267 348 L C -1.411 175.555 176.870 0.159 0.000 1.033 348 L CA -1.755 53.170 54.840 0.142 0.000 0.802 348 L CB 0.728 42.854 42.059 0.112 0.000 1.267 348 L HN 0.192 nan 8.230 nan 0.000 0.457 349 P HA -0.188 nan 4.420 nan 0.000 0.215 349 P C 1.737 179.121 177.300 0.139 0.000 1.157 349 P CA 0.911 64.137 63.100 0.209 0.000 0.874 349 P CB 0.203 31.991 31.700 0.147 0.000 0.790 350 V N -0.144 119.813 119.914 0.072 0.000 2.527 350 V HA -0.324 3.796 4.120 -0.000 0.000 0.255 350 V C 2.130 178.208 176.094 -0.027 0.000 1.081 350 V CA 2.298 64.618 62.300 0.034 0.000 1.092 350 V CB -1.399 30.441 31.823 0.029 0.000 0.673 350 V HN 0.087 nan 8.190 nan 0.000 0.470 351 A N -0.445 122.300 122.820 -0.125 0.000 1.883 351 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 351 A C 1.892 179.230 177.584 -0.408 0.000 1.186 351 A CA 2.357 54.184 52.037 -0.350 0.000 0.624 351 A CB -0.761 17.861 19.000 -0.629 0.000 0.822 351 A HN 0.646 nan 8.150 nan 0.000 0.444 352 F N -1.496 118.462 119.950 0.013 0.000 2.698 352 F HA 0.211 4.738 4.527 -0.000 0.000 0.295 352 F C 2.263 178.066 175.800 0.005 0.000 1.124 352 F CA 0.827 58.824 58.000 -0.005 0.000 1.426 352 F CB 0.018 39.007 39.000 -0.018 0.000 1.120 352 F HN 0.122 nan 8.300 nan 0.000 0.583 353 R N 0.735 121.320 120.500 0.143 0.000 2.140 353 R HA 0.290 4.629 4.340 -0.000 0.000 0.213 353 R C 0.890 177.225 176.300 0.058 0.000 1.059 353 R CA 0.870 57.026 56.100 0.095 0.000 1.000 353 R CB -0.098 30.252 30.300 0.083 0.000 0.910 353 R HN 0.272 nan 8.270 nan 0.000 0.455 354 G N 0.409 109.229 108.800 0.033 0.000 2.795 354 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.664 354 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.664 354 G C -1.401 173.518 174.900 0.032 0.000 1.381 354 G CA -0.082 45.032 45.100 0.024 0.000 0.853 354 G HN 0.412 nan 8.290 nan 0.000 0.545 355 D N -1.476 118.944 120.400 0.033 0.000 2.855 355 D HA 0.647 5.287 4.640 -0.000 0.000 0.241 355 D C 0.990 177.308 176.300 0.031 0.000 1.277 355 D CA 0.503 54.528 54.000 0.041 0.000 0.918 355 D CB 1.805 42.632 40.800 0.045 0.000 1.462 355 D HN 0.468 nan 8.370 nan 0.000 0.559 356 S N 2.777 118.503 115.700 0.043 0.000 2.368 356 S HA -0.114 4.356 4.470 -0.000 0.000 0.224 356 S C 1.655 176.217 174.600 -0.063 0.000 1.029 356 S CA 0.672 58.885 58.200 0.022 0.000 0.988 356 S CB -0.277 62.954 63.200 0.052 0.000 0.838 356 S HN 0.577 nan 8.310 nan 0.000 0.462 357 F N 2.449 122.317 119.950 -0.138 0.000 2.134 357 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 357 F C 2.471 178.031 175.800 -0.399 0.000 1.097 357 F CA 1.956 59.834 58.000 -0.203 0.000 1.264 357 F CB -0.543 38.392 39.000 -0.109 0.000 1.001 357 F HN 0.354 nan 8.300 nan 0.000 0.479 358 T N -3.182 111.271 114.554 -0.167 0.000 3.144 358 T HA 0.065 4.415 4.350 -0.000 0.000 0.249 358 T C -0.057 174.491 174.700 -0.254 0.000 1.089 358 T CA 0.459 62.433 62.100 -0.210 0.000 0.989 358 T CB -1.265 67.621 68.868 0.029 0.000 0.992 358 T HN 0.562 nan 8.240 nan 0.000 0.540 359 H N 0.435 119.495 119.070 -0.018 0.000 2.604 359 H HA -0.122 4.433 4.556 -0.000 0.000 0.321 359 H C -0.601 174.733 175.328 0.010 0.000 1.132 359 H CA 0.680 56.720 56.048 -0.014 0.000 1.129 359 H CB -2.801 26.940 29.762 -0.035 0.000 1.526 359 H HN 0.367 nan 8.280 nan 0.000 0.415 360 T N 1.596 116.195 114.554 0.075 0.000 2.758 360 T HA 0.370 4.720 4.350 -0.000 0.000 0.285 360 T C -2.117 172.612 174.700 0.047 0.000 0.981 360 T CA -1.476 60.660 62.100 0.061 0.000 0.965 360 T CB 1.748 70.641 68.868 0.042 0.000 0.927 360 T HN 0.061 nan 8.240 nan 0.000 0.448 361 P HA 0.249 nan 4.420 nan 0.000 0.272 361 P C -2.488 174.823 177.300 0.019 0.000 1.230 361 P CA -1.573 61.547 63.100 0.032 0.000 0.788 361 P CB -0.384 31.334 31.700 0.030 0.000 0.949 362 P HA 0.054 nan 4.420 nan 0.000 0.271 362 P C -0.481 176.825 177.300 0.010 0.000 1.218 362 P CA -0.129 62.985 63.100 0.022 0.000 0.780 362 P CB 0.403 32.133 31.700 0.049 0.000 0.901 363 L N 2.662 123.871 121.223 -0.023 0.000 2.417 363 L HA 0.241 4.581 4.340 -0.000 0.000 0.268 363 L C 0.228 177.120 176.870 0.038 0.000 1.158 363 L CA 0.142 54.957 54.840 -0.042 0.000 0.819 363 L CB -0.208 41.731 42.059 -0.201 0.000 1.112 363 L HN 0.261 nan 8.230 nan 0.000 0.458 364 D N 5.453 125.863 120.400 0.016 0.000 2.316 364 D HA 0.235 4.875 4.640 -0.000 0.000 0.245 364 D C -1.826 174.488 176.300 0.023 0.000 1.171 364 D CA -2.069 51.944 54.000 0.022 0.000 0.856 364 D CB 1.577 42.378 40.800 0.001 0.000 1.090 364 D HN 0.356 nan 8.370 nan 0.000 0.476 365 P HA -0.203 nan 4.420 nan 0.000 0.218 365 P C 1.114 178.373 177.300 -0.068 0.000 1.150 365 P CA 1.235 64.326 63.100 -0.016 0.000 0.841 365 P CB 0.276 31.916 31.700 -0.102 0.000 0.784 366 Q N -0.991 118.780 119.800 -0.048 0.000 2.230 366 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 366 Q C 2.275 178.251 176.000 -0.039 0.000 0.963 366 Q CA 1.845 57.621 55.803 -0.046 0.000 0.866 366 Q CB -1.175 27.544 28.738 -0.032 0.000 0.931 366 Q HN 0.417 nan 8.270 nan 0.000 0.452 367 E N 1.643 121.822 120.200 -0.035 0.000 2.265 367 E HA -0.077 4.273 4.350 -0.000 0.000 0.196 367 E C 2.022 178.591 176.600 -0.052 0.000 0.996 367 E CA 0.780 57.160 56.400 -0.034 0.000 0.832 367 E CB -0.852 28.832 29.700 -0.027 0.000 0.756 367 E HN 0.387 nan 8.360 nan 0.000 0.491 368 L N 0.604 121.782 121.223 -0.075 0.000 2.261 368 L HA -0.148 4.192 4.340 -0.000 0.000 0.216 368 L C 1.593 178.402 176.870 -0.100 0.000 1.114 368 L CA 1.158 55.935 54.840 -0.105 0.000 0.777 368 L CB -0.144 41.817 42.059 -0.163 0.000 0.910 368 L HN 0.243 nan 8.230 nan 0.000 0.440 369 D N 0.001 120.366 120.400 -0.060 0.000 2.378 369 D HA -0.083 4.557 4.640 -0.000 0.000 0.222 369 D C 2.128 178.399 176.300 -0.048 0.000 0.980 369 D CA 0.783 54.762 54.000 -0.036 0.000 0.907 369 D CB 0.044 40.849 40.800 0.008 0.000 0.899 369 D HN 0.368 nan 8.370 nan 0.000 0.527 370 I N 0.337 120.878 120.570 -0.048 0.000 2.361 370 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 370 I C 1.902 177.992 176.117 -0.045 0.000 1.133 370 I CA 0.704 61.988 61.300 -0.026 0.000 1.413 370 I CB -0.082 37.921 38.000 0.004 0.000 1.073 370 I HN -0.019 nan 8.210 nan 0.000 0.424 371 L N 0.465 121.615 121.223 -0.122 0.000 2.622 371 L HA -0.099 4.241 4.340 -0.000 0.000 0.233 371 L C 2.007 178.775 176.870 -0.171 0.000 1.156 371 L CA 0.578 55.311 54.840 -0.178 0.000 0.866 371 L CB -0.586 41.240 42.059 -0.388 0.000 0.980 371 L HN 0.175 nan 8.230 nan 0.000 0.448 372 K N -0.125 120.199 120.400 -0.127 0.000 2.360 372 K HA -0.125 4.195 4.320 -0.000 0.000 0.201 372 K C 2.004 178.571 176.600 -0.055 0.000 1.046 372 K CA 1.672 57.896 56.287 -0.105 0.000 0.945 372 K CB -0.146 32.307 32.500 -0.079 0.000 0.750 372 K HN 0.432 nan 8.250 nan 0.000 0.464 373 T N -2.372 112.168 114.554 -0.023 0.000 3.065 373 T HA 0.093 4.443 4.350 -0.000 0.000 0.252 373 T C 0.681 175.397 174.700 0.027 0.000 1.099 373 T CA -0.363 61.739 62.100 0.005 0.000 1.063 373 T CB 0.005 68.885 68.868 0.020 0.000 0.948 373 T HN -0.217 nan 8.240 nan 0.000 0.506 374 V N 2.514 122.452 119.914 0.040 0.000 2.485 374 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 374 V C 1.089 177.224 176.094 0.067 0.000 1.022 374 V CA 0.337 62.684 62.300 0.079 0.000 1.067 374 V CB 0.653 32.553 31.823 0.128 0.000 0.967 374 V HN 0.451 nan 8.190 nan 0.000 0.479 375 K N 2.864 123.297 120.400 0.056 0.000 2.391 375 K HA 0.271 4.591 4.320 -0.000 0.000 0.197 375 K C 0.499 177.123 176.600 0.040 0.000 1.087 375 K CA 0.127 56.436 56.287 0.037 0.000 1.012 375 K CB 0.899 33.414 32.500 0.025 0.000 0.925 375 K HN 0.749 nan 8.250 nan 0.000 0.547 376 E N 0.948 121.180 120.200 0.053 0.000 2.321 376 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 376 E C -1.617 175.017 176.600 0.057 0.000 0.902 376 E CA -0.486 55.943 56.400 0.049 0.000 0.758 376 E CB 1.728 31.455 29.700 0.045 0.000 1.213 376 E HN -0.026 nan 8.360 nan 0.000 0.426 377 I N 3.499 124.096 120.570 0.045 0.000 2.500 377 I HA 0.126 4.295 4.170 -0.000 0.000 0.286 377 I C 1.268 177.407 176.117 0.036 0.000 1.063 377 I CA -0.379 60.943 61.300 0.037 0.000 1.062 377 I CB 2.070 40.078 38.000 0.013 0.000 1.223 377 I HN 0.708 nan 8.210 nan 0.000 0.435 378 T N 1.209 115.785 114.554 0.036 0.000 2.951 378 T HA 0.061 4.411 4.350 -0.000 0.000 0.268 378 T C 1.088 175.814 174.700 0.044 0.000 1.073 378 T CA 0.910 63.034 62.100 0.040 0.000 1.134 378 T CB 0.119 69.010 68.868 0.038 0.000 0.884 378 T HN 0.658 nan 8.240 nan 0.000 0.479 379 G N 1.297 110.111 108.800 0.023 0.000 3.434 379 G HA2 0.552 4.512 3.960 -0.000 0.000 0.192 379 G HA3 0.552 4.512 3.960 -0.000 0.000 0.192 379 G C -0.369 174.590 174.900 0.099 0.000 1.704 379 G CA -0.602 44.521 45.100 0.039 0.000 0.936 379 G HN 0.586 nan 8.290 nan 0.000 0.623 380 F N -1.457 118.494 119.950 0.002 0.000 2.556 380 F HA 0.804 5.331 4.527 -0.000 0.000 0.327 380 F C -1.025 174.729 175.800 -0.077 0.000 1.059 380 F CA -1.650 56.329 58.000 -0.035 0.000 0.953 380 F CB 1.850 40.825 39.000 -0.041 0.000 1.227 380 F HN 0.317 nan 8.300 nan 0.000 0.478 381 L N 3.869 125.165 121.223 0.121 0.000 2.280 381 L HA 0.618 4.958 4.340 -0.000 0.000 0.287 381 L C -1.576 175.319 176.870 0.043 0.000 1.023 381 L CA -0.780 54.033 54.840 -0.044 0.000 0.819 381 L CB 1.143 43.060 42.059 -0.237 0.000 1.212 381 L HN 0.789 nan 8.230 nan 0.000 0.420 382 L N 6.904 128.147 121.223 0.034 0.000 2.343 382 L HA 0.641 4.981 4.340 -0.000 0.000 0.278 382 L C -1.231 175.634 176.870 -0.008 0.000 0.996 382 L CA -0.037 54.810 54.840 0.013 0.000 0.831 382 L CB 1.218 43.293 42.059 0.027 0.000 1.232 382 L HN 0.553 nan 8.230 nan 0.000 0.413 383 I N 5.239 125.793 120.570 -0.025 0.000 2.420 383 I HA 0.349 4.519 4.170 -0.000 0.000 0.282 383 I C 0.289 176.441 176.117 0.058 0.000 1.019 383 I CA -0.045 61.277 61.300 0.036 0.000 1.130 383 I CB 1.630 39.597 38.000 -0.054 0.000 1.262 383 I HN 0.691 nan 8.210 nan 0.000 0.454 384 Q N 4.380 124.257 119.800 0.128 0.000 2.189 384 Q HA 0.493 4.833 4.340 -0.000 0.000 0.223 384 Q C 0.013 176.125 176.000 0.188 0.000 0.828 384 Q CA -0.169 55.705 55.803 0.118 0.000 0.967 384 Q CB 1.706 30.497 28.738 0.089 0.000 1.139 384 Q HN 0.768 nan 8.270 nan 0.000 0.497 385 A N 0.411 123.419 122.820 0.313 0.000 2.549 385 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 385 A C -2.212 175.718 177.584 0.576 0.000 1.061 385 A CA -0.459 51.809 52.037 0.384 0.000 0.690 385 A CB 1.514 20.782 19.000 0.448 0.000 1.287 385 A HN 0.278 nan 8.150 nan 0.000 0.402 386 W N 2.625 123.892 121.300 -0.055 0.000 3.425 386 W HA 0.394 5.054 4.660 -0.000 0.000 0.318 386 W C -2.848 173.412 176.519 -0.432 0.000 1.201 386 W CA -1.907 55.325 57.345 -0.187 0.000 1.212 386 W CB 2.093 31.547 29.460 -0.010 0.000 1.355 386 W HN 0.569 nan 8.180 nan 0.000 0.515 387 P HA -0.090 nan 4.420 nan 0.000 0.256 387 P C 0.751 177.891 177.300 -0.266 0.000 1.173 387 P CA 0.928 63.638 63.100 -0.649 0.000 0.768 387 P CB 0.531 31.854 31.700 -0.629 0.000 0.758 388 E N 3.019 123.115 120.200 -0.173 0.000 2.187 388 E HA -0.218 4.132 4.350 -0.000 0.000 0.199 388 E C 1.059 177.648 176.600 -0.018 0.000 1.004 388 E CA 1.418 57.787 56.400 -0.052 0.000 0.813 388 E CB -0.212 29.459 29.700 -0.048 0.000 0.736 388 E HN 0.608 nan 8.360 nan 0.000 0.468 389 N N 0.609 119.277 118.700 -0.052 0.000 2.322 389 N HA -0.030 4.710 4.740 -0.000 0.000 0.216 389 N C -0.103 175.403 175.510 -0.008 0.000 1.144 389 N CA 0.078 53.113 53.050 -0.025 0.000 0.830 389 N CB -0.065 38.399 38.487 -0.038 0.000 1.034 389 N HN -0.065 nan 8.380 nan 0.000 0.484 390 R N -0.753 119.763 120.500 0.026 0.000 2.346 390 R HA 0.296 4.636 4.340 -0.000 0.000 0.311 390 R C 0.295 176.715 176.300 0.200 0.000 0.983 390 R CA -0.305 55.862 56.100 0.111 0.000 0.880 390 R CB 1.263 31.642 30.300 0.132 0.000 1.100 390 R HN -0.004 nan 8.270 nan 0.000 0.453 391 T N 1.357 116.006 114.554 0.159 0.000 3.054 391 T HA -0.037 4.313 4.350 -0.000 0.000 0.259 391 T C -0.249 174.552 174.700 0.169 0.000 1.092 391 T CA 1.007 63.192 62.100 0.142 0.000 1.121 391 T CB 0.018 68.946 68.868 0.100 0.000 0.912 391 T HN 0.755 nan 8.240 nan 0.000 0.489 392 D N -0.951 119.576 120.400 0.213 0.000 2.677 392 D HA 0.234 4.874 4.640 -0.000 0.000 0.298 392 D C -0.820 175.629 176.300 0.249 0.000 1.250 392 D CA -0.835 53.276 54.000 0.185 0.000 0.888 392 D CB 0.234 41.130 40.800 0.162 0.000 1.397 392 D HN -0.046 nan 8.370 nan 0.000 0.461 393 L N 1.372 122.647 121.223 0.087 0.000 2.583 393 L HA 0.226 4.566 4.340 -0.000 0.000 0.239 393 L C 1.043 178.064 176.870 0.251 0.000 1.347 393 L CA -0.278 54.601 54.840 0.066 0.000 1.246 393 L CB -0.915 41.049 42.059 -0.158 0.000 1.496 393 L HN 0.505 nan 8.230 nan 0.000 0.413 394 H N 1.953 121.162 119.070 0.230 0.000 2.390 394 H HA -0.228 4.328 4.556 -0.000 0.000 0.298 394 H C 2.117 177.479 175.328 0.057 0.000 1.106 394 H CA 1.843 57.964 56.048 0.121 0.000 1.297 394 H CB 0.495 30.323 29.762 0.110 0.000 1.375 394 H HN 0.579 nan 8.280 nan 0.000 0.509 395 A N -0.191 122.705 122.820 0.126 0.000 1.978 395 A HA -0.149 4.170 4.320 -0.000 0.000 0.220 395 A C 1.539 178.886 177.584 -0.395 0.000 1.170 395 A CA 1.422 53.353 52.037 -0.177 0.000 0.636 395 A CB -0.836 18.012 19.000 -0.252 0.000 0.810 395 A HN 0.471 nan 8.150 nan 0.000 0.448 396 F N 0.514 120.467 119.950 0.004 0.000 2.663 396 F HA 0.135 4.662 4.527 -0.000 0.000 0.299 396 F C 1.789 177.501 175.800 -0.147 0.000 1.143 396 F CA 0.414 58.371 58.000 -0.072 0.000 1.387 396 F CB -0.009 38.939 39.000 -0.088 0.000 1.019 396 F HN 0.514 nan 8.300 nan 0.000 0.523 397 E N -0.557 119.588 120.200 -0.092 0.000 2.418 397 E HA -0.121 4.229 4.350 -0.000 0.000 0.197 397 E C 0.878 177.388 176.600 -0.150 0.000 1.026 397 E CA 0.864 57.160 56.400 -0.173 0.000 0.862 397 E CB -0.142 29.378 29.700 -0.300 0.000 0.799 397 E HN 0.310 nan 8.360 nan 0.000 0.518 398 N N 0.726 119.366 118.700 -0.101 0.000 2.236 398 N HA 0.066 4.806 4.740 -0.000 0.000 0.196 398 N C -0.133 175.354 175.510 -0.038 0.000 1.114 398 N CA -0.173 52.834 53.050 -0.072 0.000 0.859 398 N CB 0.480 38.932 38.487 -0.058 0.000 0.982 398 N HN 0.182 nan 8.380 nan 0.000 0.493 399 L N 2.093 123.307 121.223 -0.014 0.000 2.500 399 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 399 L C 1.171 178.017 176.870 -0.041 0.000 1.149 399 L CA 0.694 55.540 54.840 0.010 0.000 0.897 399 L CB 0.342 42.439 42.059 0.064 0.000 1.178 399 L HN 0.045 nan 8.230 nan 0.000 0.473 400 E N 4.638 124.828 120.200 -0.017 0.000 2.201 400 E HA 0.251 4.601 4.350 -0.000 0.000 0.193 400 E C -0.327 176.273 176.600 0.001 0.000 0.957 400 E CA 0.496 56.884 56.400 -0.019 0.000 0.858 400 E CB 0.507 30.203 29.700 -0.005 0.000 0.816 400 E HN 0.571 nan 8.360 nan 0.000 0.475 401 I N 1.273 121.853 120.570 0.018 0.000 2.644 401 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 401 I C -1.141 175.001 176.117 0.043 0.000 1.180 401 I CA -0.500 60.824 61.300 0.039 0.000 1.040 401 I CB 2.448 40.473 38.000 0.041 0.000 1.255 401 I HN -0.118 nan 8.210 nan 0.000 0.422 402 I N 5.972 126.579 120.570 0.061 0.000 2.382 402 I HA 0.399 4.569 4.170 -0.000 0.000 0.285 402 I C 1.113 177.278 176.117 0.081 0.000 1.007 402 I CA -0.442 60.896 61.300 0.063 0.000 1.142 402 I CB 1.523 39.562 38.000 0.066 0.000 1.289 402 I HN 0.591 nan 8.210 nan 0.000 0.453 403 R N 3.925 124.466 120.500 0.068 0.000 2.093 403 R HA 0.078 4.418 4.340 -0.000 0.000 0.224 403 R C 1.358 177.698 176.300 0.067 0.000 1.101 403 R CA 0.759 56.899 56.100 0.066 0.000 0.979 403 R CB -0.059 30.273 30.300 0.054 0.000 0.877 403 R HN 0.969 nan 8.270 nan 0.000 0.441 404 G N 0.369 109.216 108.800 0.079 0.000 2.246 404 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.273 404 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.273 404 G C 0.916 175.859 174.900 0.071 0.000 1.055 404 G CA 0.769 45.922 45.100 0.089 0.000 0.851 404 G HN 0.533 nan 8.290 nan 0.000 0.500 405 R N -0.853 119.687 120.500 0.067 0.000 2.148 405 R HA 0.356 4.696 4.340 -0.000 0.000 0.227 405 R C 1.756 178.099 176.300 0.072 0.000 1.103 405 R CA 2.566 58.699 56.100 0.055 0.000 0.983 405 R CB -0.679 29.648 30.300 0.046 0.000 0.874 405 R HN 1.670 nan 8.270 nan 0.000 0.451 406 T N -2.666 111.958 114.554 0.117 0.000 2.924 406 T HA 0.692 5.042 4.350 -0.000 0.000 0.291 406 T C -0.769 174.111 174.700 0.301 0.000 1.045 406 T CA -0.887 61.318 62.100 0.174 0.000 1.015 406 T CB 2.218 71.196 68.868 0.184 0.000 1.103 406 T HN 0.289 nan 8.240 nan 0.000 0.496 407 K N 1.158 121.693 120.400 0.225 0.000 2.501 407 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 407 K C -0.973 175.406 176.600 -0.367 0.000 0.934 407 K CA -0.896 55.383 56.287 -0.014 0.000 0.797 407 K CB 2.529 34.987 32.500 -0.070 0.000 1.270 407 K HN 0.684 nan 8.250 nan 0.000 0.431 408 Q N 2.976 122.155 119.800 -1.034 0.000 2.300 408 Q HA -0.044 4.296 4.340 -0.000 0.000 0.280 408 Q C -0.271 175.557 176.000 -0.286 0.000 1.033 408 Q CA 0.813 56.025 55.803 -0.986 0.000 0.903 408 Q CB 0.100 28.149 28.738 -1.147 0.000 1.195 408 Q HN 0.587 nan 8.270 nan 0.000 0.386 409 H N 3.212 122.194 119.070 -0.146 0.000 2.636 409 H HA -0.263 4.293 4.556 -0.000 0.000 0.312 409 H C 1.027 176.311 175.328 -0.074 0.000 1.106 409 H CA 1.247 57.267 56.048 -0.048 0.000 1.139 409 H CB -1.704 28.072 29.762 0.024 0.000 1.423 409 H HN 1.079 nan 8.280 nan 0.000 0.407 410 G N -0.460 108.321 108.800 -0.032 0.000 2.196 410 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.268 410 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.268 410 G C 0.751 175.568 174.900 -0.138 0.000 0.975 410 G CA 1.306 46.370 45.100 -0.059 0.000 0.648 410 G HN 0.605 nan 8.290 nan 0.000 0.538 411 Q N -1.720 117.946 119.800 -0.223 0.000 2.577 411 Q HA 0.410 4.750 4.340 -0.000 0.000 0.242 411 Q C 0.036 175.702 176.000 -0.556 0.000 0.818 411 Q CA -0.182 55.334 55.803 -0.478 0.000 0.962 411 Q CB 0.674 28.933 28.738 -0.800 0.000 1.272 411 Q HN 0.399 nan 8.270 nan 0.000 0.593 412 F N 1.022 120.869 119.950 -0.171 0.000 2.399 412 F HA 0.270 4.796 4.527 -0.000 0.000 0.334 412 F C 1.030 176.719 175.800 -0.184 0.000 1.097 412 F CA -0.432 57.463 58.000 -0.175 0.000 1.076 412 F CB 1.871 40.767 39.000 -0.174 0.000 1.162 412 F HN 0.035 nan 8.300 nan 0.000 0.495 413 S N 1.168 116.916 115.700 0.081 0.000 2.523 413 S HA 0.359 4.829 4.470 -0.000 0.000 0.217 413 S C -0.306 174.368 174.600 0.123 0.000 0.996 413 S CA -0.164 58.103 58.200 0.112 0.000 0.921 413 S CB 0.268 63.523 63.200 0.092 0.000 0.829 413 S HN 0.424 nan 8.310 nan 0.000 0.495 414 L N 1.424 122.699 121.223 0.086 0.000 2.470 414 L HA 0.839 5.179 4.340 -0.000 0.000 0.268 414 L C -1.388 175.462 176.870 -0.034 0.000 0.964 414 L CA -0.842 54.016 54.840 0.030 0.000 0.839 414 L CB 1.578 43.663 42.059 0.043 0.000 1.276 414 L HN 0.162 nan 8.230 nan 0.000 0.403 415 A N 4.487 127.261 122.820 -0.077 0.000 2.374 415 A HA 0.853 5.173 4.320 -0.000 0.000 0.305 415 A C -1.683 175.831 177.584 -0.116 0.000 1.053 415 A CA -0.519 51.433 52.037 -0.142 0.000 0.726 415 A CB 1.874 20.755 19.000 -0.199 0.000 1.229 415 A HN 0.528 nan 8.150 nan 0.000 0.431 416 V N 3.258 123.103 119.914 -0.115 0.000 2.419 416 V HA 0.444 4.564 4.120 -0.000 0.000 0.287 416 V C -0.774 175.276 176.094 -0.074 0.000 1.017 416 V CA -0.447 61.798 62.300 -0.092 0.000 0.844 416 V CB 1.464 33.237 31.823 -0.082 0.000 1.011 416 V HN 0.719 nan 8.190 nan 0.000 0.429 417 V N 2.606 122.490 119.914 -0.049 0.000 2.407 417 V HA 0.489 4.609 4.120 -0.000 0.000 0.291 417 V C 0.659 176.753 176.094 0.001 0.000 1.018 417 V CA -0.558 61.721 62.300 -0.036 0.000 0.842 417 V CB 1.261 33.058 31.823 -0.044 0.000 0.996 417 V HN 0.942 nan 8.190 nan 0.000 0.426 418 S N 3.602 119.302 115.700 -0.001 0.000 3.682 418 S HA -0.139 4.331 4.470 -0.000 0.000 0.354 418 S C 0.034 174.658 174.600 0.041 0.000 1.034 418 S CA 0.563 58.774 58.200 0.018 0.000 1.084 418 S CB -1.153 62.059 63.200 0.019 0.000 0.903 418 S HN 0.613 nan 8.310 nan 0.000 0.470 419 L N 0.223 121.471 121.223 0.043 0.000 2.431 419 L HA 0.474 4.813 4.340 -0.000 0.000 0.260 419 L C 1.444 178.356 176.870 0.070 0.000 1.098 419 L CA -0.649 54.237 54.840 0.077 0.000 0.800 419 L CB 0.349 42.452 42.059 0.074 0.000 1.210 419 L HN 0.060 nan 8.230 nan 0.000 0.465 420 N N 0.356 119.113 118.700 0.094 0.000 2.383 420 N HA 0.117 4.857 4.740 -0.000 0.000 0.192 420 N C 0.248 175.814 175.510 0.093 0.000 1.141 420 N CA -0.218 52.879 53.050 0.079 0.000 0.851 420 N CB -0.161 38.367 38.487 0.069 0.000 0.976 420 N HN 0.490 nan 8.380 nan 0.000 0.465 421 I N -1.939 118.694 120.570 0.104 0.000 2.892 421 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 421 I C 1.185 177.366 176.117 0.106 0.000 1.205 421 I CA 0.087 61.454 61.300 0.112 0.000 1.409 421 I CB 0.901 38.948 38.000 0.078 0.000 1.367 421 I HN 0.002 nan 8.210 nan 0.000 0.597 422 T N 0.020 114.654 114.554 0.133 0.000 3.023 422 T HA 0.252 4.602 4.350 -0.000 0.000 0.253 422 T C 0.499 175.356 174.700 0.261 0.000 1.038 422 T CA 0.295 62.489 62.100 0.157 0.000 0.962 422 T CB -0.271 68.686 68.868 0.148 0.000 1.018 422 T HN 0.942 nan 8.240 nan 0.000 0.521 423 S N -0.452 115.389 115.700 0.235 0.000 2.565 423 S HA 0.595 5.065 4.470 -0.000 0.000 0.269 423 S C 0.237 174.950 174.600 0.188 0.000 1.153 423 S CA -0.987 57.376 58.200 0.271 0.000 0.835 423 S CB 1.123 64.429 63.200 0.178 0.000 1.122 423 S HN 0.074 nan 8.310 nan 0.000 0.462 424 L N 1.388 122.748 121.223 0.229 0.000 2.162 424 L HA 0.340 4.680 4.340 -0.000 0.000 0.205 424 L C 2.125 179.071 176.870 0.128 0.000 1.086 424 L CA 0.828 55.783 54.840 0.192 0.000 0.778 424 L CB -0.876 41.378 42.059 0.325 0.000 0.928 424 L HN 1.250 nan 8.230 nan 0.000 0.446 425 G N 0.559 109.457 108.800 0.164 0.000 2.153 425 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 425 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 425 G C 0.370 175.179 174.900 -0.153 0.000 0.994 425 G CA -0.036 45.094 45.100 0.050 0.000 0.698 425 G HN 0.266 nan 8.290 nan 0.000 0.521 426 L N 0.290 121.274 121.223 -0.398 0.000 2.533 426 L HA 0.259 4.599 4.340 -0.000 0.000 0.239 426 L C 2.203 178.335 176.870 -1.230 0.000 1.376 426 L CA -0.353 54.022 54.840 -0.775 0.000 1.240 426 L CB -0.120 41.415 42.059 -0.874 0.000 1.487 426 L HN 0.232 nan 8.230 nan 0.000 0.419 427 R N -0.050 120.044 120.500 -0.677 0.000 2.127 427 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 427 R C 1.599 177.680 176.300 -0.366 0.000 1.134 427 R CA 1.387 57.195 56.100 -0.487 0.000 0.975 427 R CB 0.178 30.354 30.300 -0.207 0.000 0.865 427 R HN 0.405 nan 8.270 nan 0.000 0.447 428 S N 0.126 115.638 115.700 -0.315 0.000 2.540 428 S HA 0.087 4.557 4.470 -0.000 0.000 0.218 428 S C -0.138 174.356 174.600 -0.177 0.000 0.977 428 S CA -0.465 57.626 58.200 -0.182 0.000 0.918 428 S CB 0.334 63.461 63.200 -0.122 0.000 0.806 428 S HN 0.092 nan 8.310 nan 0.000 0.496 429 L N 3.071 124.107 121.223 -0.311 0.000 2.456 429 L HA 0.239 4.579 4.340 -0.000 0.000 0.277 429 L C 0.818 177.655 176.870 -0.054 0.000 1.124 429 L CA 0.701 55.413 54.840 -0.213 0.000 0.880 429 L CB 0.125 41.965 42.059 -0.364 0.000 1.192 429 L HN -0.117 nan 8.230 nan 0.000 0.463 430 K N 3.370 123.767 120.400 -0.005 0.000 2.399 430 K HA 0.198 4.517 4.320 -0.000 0.000 0.196 430 K C -0.109 176.524 176.600 0.054 0.000 1.117 430 K CA 0.176 56.480 56.287 0.029 0.000 0.965 430 K CB 1.115 33.625 32.500 0.016 0.000 0.983 430 K HN 0.675 nan 8.250 nan 0.000 0.531 431 E N 0.808 121.050 120.200 0.070 0.000 2.290 431 E HA 0.355 4.705 4.350 -0.000 0.000 0.274 431 E C -1.544 175.143 176.600 0.146 0.000 0.889 431 E CA -0.427 56.036 56.400 0.104 0.000 0.760 431 E CB 1.682 31.431 29.700 0.082 0.000 1.206 431 E HN -0.034 nan 8.360 nan 0.000 0.419 432 I N 4.227 124.933 120.570 0.226 0.000 2.466 432 I HA 0.158 4.328 4.170 -0.000 0.000 0.279 432 I C 0.695 176.958 176.117 0.244 0.000 1.033 432 I CA -0.266 61.187 61.300 0.255 0.000 1.123 432 I CB 1.765 39.991 38.000 0.377 0.000 1.237 432 I HN 0.515 nan 8.210 nan 0.000 0.460 433 S N 2.611 118.399 115.700 0.146 0.000 2.383 433 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 433 S C 0.404 175.043 174.600 0.066 0.000 1.026 433 S CA 1.183 59.448 58.200 0.109 0.000 0.981 433 S CB -0.125 63.120 63.200 0.075 0.000 0.818 433 S HN 0.753 nan 8.310 nan 0.000 0.472 434 D N -2.080 118.338 120.400 0.031 0.000 2.623 434 D HA 0.512 5.152 4.640 -0.000 0.000 0.241 434 D C -0.434 175.821 176.300 -0.075 0.000 1.241 434 D CA 0.803 54.778 54.000 -0.042 0.000 0.788 434 D CB 1.422 42.210 40.800 -0.021 0.000 1.413 434 D HN 0.309 nan 8.370 nan 0.000 0.429 435 G N 1.570 110.277 108.800 -0.155 0.000 2.690 435 G HA2 0.029 3.989 3.960 -0.000 0.000 0.686 435 G HA3 0.029 3.989 3.960 -0.000 0.000 0.686 435 G C -0.927 173.830 174.900 -0.238 0.000 1.277 435 G CA -0.475 44.520 45.100 -0.175 0.000 0.799 435 G HN 0.532 nan 8.290 nan 0.000 0.613 436 D N -1.115 119.136 120.400 -0.248 0.000 2.387 436 D HA 0.571 5.211 4.640 -0.000 0.000 0.251 436 D C 0.494 176.832 176.300 0.063 0.000 1.141 436 D CA -0.142 53.752 54.000 -0.176 0.000 0.987 436 D CB 1.606 42.267 40.800 -0.232 0.000 1.116 436 D HN 0.477 nan 8.370 nan 0.000 0.491 437 V N 1.421 121.371 119.914 0.061 0.000 2.417 437 V HA 0.431 4.551 4.120 -0.000 0.000 0.291 437 V C -0.137 175.928 176.094 -0.048 0.000 1.024 437 V CA -0.769 61.529 62.300 -0.005 0.000 0.861 437 V CB 1.627 33.337 31.823 -0.188 0.000 0.985 437 V HN 0.381 nan 8.190 nan 0.000 0.436 438 I N 5.967 126.466 120.570 -0.120 0.000 2.439 438 I HA 0.524 4.694 4.170 -0.000 0.000 0.285 438 I C -1.054 174.939 176.117 -0.207 0.000 1.021 438 I CA -0.377 60.783 61.300 -0.234 0.000 1.091 438 I CB 0.997 38.678 38.000 -0.532 0.000 1.242 438 I HN 0.446 nan 8.210 nan 0.000 0.439 439 I N 6.761 127.230 120.570 -0.169 0.000 2.405 439 I HA 0.326 4.496 4.170 -0.000 0.000 0.280 439 I C -0.227 175.838 176.117 -0.087 0.000 1.027 439 I CA -0.252 60.984 61.300 -0.106 0.000 1.161 439 I CB 0.907 38.870 38.000 -0.062 0.000 1.300 439 I HN 0.512 nan 8.210 nan 0.000 0.463 440 S N 3.967 119.615 115.700 -0.087 0.000 2.557 440 S HA 0.680 5.150 4.470 -0.000 0.000 0.291 440 S C 0.675 175.247 174.600 -0.047 0.000 1.116 440 S CA 0.385 58.539 58.200 -0.076 0.000 0.992 440 S CB 1.656 64.790 63.200 -0.109 0.000 1.028 440 S HN 1.078 nan 8.310 nan 0.000 0.484 441 G N 3.679 112.459 108.800 -0.033 0.000 2.143 441 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.248 441 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.248 441 G C -0.237 174.660 174.900 -0.005 0.000 0.991 441 G CA 0.032 45.121 45.100 -0.018 0.000 0.689 441 G HN 0.780 nan 8.290 nan 0.000 0.522 442 N N 1.045 119.745 118.700 -0.001 0.000 2.719 442 N HA 0.185 4.925 4.740 -0.000 0.000 0.243 442 N C 1.560 177.079 175.510 0.015 0.000 1.104 442 N CA 0.416 53.473 53.050 0.013 0.000 0.981 442 N CB 0.840 39.339 38.487 0.019 0.000 1.290 442 N HN 0.770 nan 8.380 nan 0.000 0.513 443 K N 0.314 120.722 120.400 0.013 0.000 2.519 443 K HA -0.026 4.294 4.320 -0.000 0.000 0.196 443 K C 0.128 176.734 176.600 0.010 0.000 1.041 443 K CA 0.988 57.279 56.287 0.008 0.000 0.954 443 K CB 0.192 32.696 32.500 0.007 0.000 0.774 443 K HN 0.115 nan 8.250 nan 0.000 0.480 444 N N 0.468 119.180 118.700 0.020 0.000 2.159 444 N HA 0.081 4.821 4.740 -0.000 0.000 0.217 444 N C -0.749 174.778 175.510 0.029 0.000 1.223 444 N CA -0.285 52.778 53.050 0.022 0.000 0.896 444 N CB 0.512 39.020 38.487 0.035 0.000 1.064 444 N HN 0.128 nan 8.380 nan 0.000 0.518 445 L N 1.297 122.540 121.223 0.033 0.000 2.331 445 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 445 L C -0.234 176.648 176.870 0.019 0.000 1.106 445 L CA 0.024 54.898 54.840 0.056 0.000 0.824 445 L CB 0.437 42.536 42.059 0.067 0.000 1.142 445 L HN 0.014 nan 8.230 nan 0.000 0.443 446 c N 2.815 121.421 118.600 0.011 0.000 2.871 446 c HA 0.544 5.114 4.570 -0.000 0.000 0.351 446 c C 0.225 174.310 174.090 -0.009 0.000 1.338 446 c CA -0.291 55.937 56.329 -0.168 0.000 1.686 446 c CB 1.122 43.296 42.510 -0.560 0.000 2.135 446 c HN 0.965 nan 8.230 nan 0.000 0.476 447 Y N -1.575 118.732 120.300 0.012 0.000 4.167 447 Y HA -0.343 4.207 4.550 -0.000 0.000 0.343 447 Y C 1.900 177.770 175.900 -0.049 0.000 1.160 447 Y CA 1.177 59.264 58.100 -0.022 0.000 1.963 447 Y CB -2.215 36.240 38.460 -0.009 0.000 0.922 447 Y HN 0.734 nan 8.280 nan 0.000 0.443 448 A N 0.389 123.299 122.820 0.150 0.000 1.978 448 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 448 A C 1.904 179.597 177.584 0.182 0.000 1.170 448 A CA 1.952 54.096 52.037 0.178 0.000 0.636 448 A CB -0.472 18.668 19.000 0.232 0.000 0.810 448 A HN 0.584 nan 8.150 nan 0.000 0.448 449 N N -0.223 118.540 118.700 0.105 0.000 2.521 449 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 449 N C 1.508 177.024 175.510 0.010 0.000 1.146 449 N CA 1.375 54.481 53.050 0.094 0.000 0.893 449 N CB -0.152 38.365 38.487 0.051 0.000 0.975 449 N HN 0.745 nan 8.380 nan 0.000 0.451 450 T N -2.344 112.166 114.554 -0.072 0.000 3.054 450 T HA 0.139 4.489 4.350 -0.000 0.000 0.259 450 T C 1.008 175.538 174.700 -0.284 0.000 1.092 450 T CA 0.007 62.020 62.100 -0.146 0.000 1.121 450 T CB 0.350 69.137 68.868 -0.135 0.000 0.912 450 T HN -0.134 nan 8.240 nan 0.000 0.489 451 I N 3.203 123.484 120.570 -0.481 0.000 2.529 451 I HA 0.155 4.324 4.170 -0.000 0.000 0.284 451 I C 0.666 176.439 176.117 -0.573 0.000 1.082 451 I CA -0.558 60.267 61.300 -0.793 0.000 1.406 451 I CB 0.281 37.346 38.000 -1.558 0.000 1.405 451 I HN 0.394 nan 8.210 nan 0.000 0.548 452 N N 5.425 123.872 118.700 -0.422 0.000 2.671 452 N HA 0.005 4.745 4.740 -0.000 0.000 0.274 452 N C 0.592 175.939 175.510 -0.272 0.000 1.188 452 N CA -0.307 52.596 53.050 -0.245 0.000 1.065 452 N CB 0.317 38.705 38.487 -0.166 0.000 1.415 452 N HN 0.504 nan 8.380 nan 0.000 0.511 453 W N 2.312 123.478 121.300 -0.223 0.000 2.363 453 W HA -0.190 4.470 4.660 -0.000 0.000 0.296 453 W C 2.612 178.680 176.519 -0.752 0.000 1.212 453 W CA 1.271 58.395 57.345 -0.367 0.000 1.260 453 W CB -0.050 29.271 29.460 -0.232 0.000 1.131 453 W HN 0.503 nan 8.180 nan 0.000 0.530 454 K N 1.063 121.289 120.400 -0.291 0.000 2.280 454 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 454 K C 1.718 178.174 176.600 -0.239 0.000 1.047 454 K CA 2.092 58.196 56.287 -0.305 0.000 0.942 454 K CB -1.511 30.988 32.500 -0.001 0.000 0.739 454 K HN 0.334 nan 8.250 nan 0.000 0.457 455 K N 0.852 121.132 120.400 -0.200 0.000 2.283 455 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 455 K C 2.148 178.688 176.600 -0.100 0.000 1.048 455 K CA 1.253 57.473 56.287 -0.112 0.000 0.948 455 K CB -0.588 31.853 32.500 -0.098 0.000 0.742 455 K HN 0.493 nan 8.250 nan 0.000 0.458 456 L N -0.339 120.761 121.223 -0.205 0.000 2.313 456 L HA 0.210 4.550 4.340 -0.000 0.000 0.214 456 L C 0.197 177.146 176.870 0.133 0.000 1.119 456 L CA -0.281 54.525 54.840 -0.057 0.000 0.809 456 L CB -0.220 41.830 42.059 -0.015 0.000 0.933 456 L HN 0.191 nan 8.230 nan 0.000 0.449 457 F N -0.005 120.011 119.950 0.110 0.000 2.389 457 F HA 0.361 4.888 4.527 -0.000 0.000 0.337 457 F C 1.333 177.169 175.800 0.061 0.000 1.112 457 F CA -1.192 56.861 58.000 0.088 0.000 1.192 457 F CB 0.666 39.716 39.000 0.084 0.000 1.185 457 F HN -0.238 nan 8.300 nan 0.000 0.552 458 G N 0.300 109.252 108.800 0.254 0.000 3.377 458 G HA2 0.267 4.227 3.960 -0.000 0.000 0.257 458 G HA3 0.267 4.227 3.960 -0.000 0.000 0.257 458 G C -0.261 174.689 174.900 0.083 0.000 1.038 458 G CA -0.010 45.172 45.100 0.137 0.000 0.809 458 G HN 0.574 nan 8.290 nan 0.000 0.526 459 T N -0.457 114.134 114.554 0.061 0.000 2.952 459 T HA 0.372 4.722 4.350 -0.000 0.000 0.305 459 T C 1.058 175.748 174.700 -0.017 0.000 1.064 459 T CA 0.143 62.245 62.100 0.002 0.000 1.008 459 T CB 1.962 70.807 68.868 -0.038 0.000 1.078 459 T HN -0.006 nan 8.240 nan 0.000 0.459 460 S N 2.486 118.179 115.700 -0.011 0.000 2.427 460 S HA -0.197 4.273 4.470 -0.000 0.000 0.261 460 S C 1.856 176.443 174.600 -0.022 0.000 1.091 460 S CA 2.425 60.620 58.200 -0.007 0.000 1.251 460 S CB -0.745 62.447 63.200 -0.014 0.000 1.160 460 S HN 0.991 nan 8.310 nan 0.000 0.436 461 G N 1.327 110.088 108.800 -0.065 0.000 3.523 461 G HA2 0.343 4.303 3.960 -0.000 0.000 0.270 461 G HA3 0.343 4.303 3.960 -0.000 0.000 0.270 461 G C -0.081 174.729 174.900 -0.149 0.000 1.134 461 G CA -0.413 44.640 45.100 -0.078 0.000 0.825 461 G HN 0.601 nan 8.290 nan 0.000 0.534 462 Q N 0.527 120.173 119.800 -0.256 0.000 2.395 462 Q HA 0.403 4.743 4.340 -0.000 0.000 0.271 462 Q C 0.068 175.820 176.000 -0.413 0.000 1.026 462 Q CA 0.507 55.987 55.803 -0.537 0.000 0.900 462 Q CB 0.721 28.768 28.738 -1.152 0.000 1.266 462 Q HN 0.588 nan 8.270 nan 0.000 0.430 463 K N -0.665 119.537 120.400 -0.329 0.000 2.507 463 K HA 0.645 4.965 4.320 -0.000 0.000 0.284 463 K C -1.167 175.456 176.600 0.039 0.000 1.038 463 K CA -0.957 55.329 56.287 -0.001 0.000 0.903 463 K CB 1.447 33.955 32.500 0.013 0.000 1.531 463 K HN 0.290 nan 8.250 nan 0.000 0.430 464 T N 0.237 114.825 114.554 0.057 0.000 2.841 464 T HA 0.678 5.027 4.350 -0.000 0.000 0.283 464 T C -1.274 173.361 174.700 -0.109 0.000 1.000 464 T CA -0.747 61.275 62.100 -0.131 0.000 0.977 464 T CB 1.382 69.992 68.868 -0.430 0.000 0.979 464 T HN 0.638 nan 8.240 nan 0.000 0.446 465 K N 2.994 123.321 120.400 -0.123 0.000 2.507 465 K HA 0.683 5.003 4.320 -0.000 0.000 0.253 465 K C -0.721 175.808 176.600 -0.119 0.000 0.969 465 K CA -0.596 55.642 56.287 -0.082 0.000 0.908 465 K CB 0.292 32.779 32.500 -0.022 0.000 1.127 465 K HN 0.750 nan 8.250 nan 0.000 0.437 466 I N 3.516 124.030 120.570 -0.094 0.000 2.330 466 I HA 0.429 4.599 4.170 -0.000 0.000 0.286 466 I C -0.754 175.338 176.117 -0.042 0.000 1.025 466 I CA -0.988 60.270 61.300 -0.069 0.000 1.197 466 I CB 1.143 39.123 38.000 -0.034 0.000 1.358 466 I HN 0.463 nan 8.210 nan 0.000 0.467 467 I N 4.765 125.307 120.570 -0.046 0.000 2.499 467 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 467 I C 0.718 176.816 176.117 -0.032 0.000 1.048 467 I CA -0.619 60.657 61.300 -0.039 0.000 1.062 467 I CB 1.598 39.568 38.000 -0.051 0.000 1.238 467 I HN 0.604 nan 8.210 nan 0.000 0.426 468 S N 3.526 119.212 115.700 -0.023 0.000 3.587 468 S HA -0.222 4.248 4.470 -0.000 0.000 0.337 468 S C 0.328 174.920 174.600 -0.014 0.000 1.119 468 S CA 0.762 58.951 58.200 -0.019 0.000 0.976 468 S CB -1.574 61.613 63.200 -0.021 0.000 0.922 468 S HN 0.828 nan 8.310 nan 0.000 0.503 469 N N 0.732 119.426 118.700 -0.011 0.000 2.476 469 N HA 0.498 5.238 4.740 -0.000 0.000 0.287 469 N C 0.270 175.775 175.510 -0.008 0.000 1.262 469 N CA -0.941 52.106 53.050 -0.004 0.000 0.980 469 N CB 0.319 38.809 38.487 0.005 0.000 1.163 469 N HN 0.326 nan 8.380 nan 0.000 0.592 470 R N -0.269 120.226 120.500 -0.008 0.000 2.638 470 R HA 0.100 4.440 4.340 -0.000 0.000 0.268 470 R C 0.250 176.534 176.300 -0.026 0.000 1.006 470 R CA 0.036 56.125 56.100 -0.018 0.000 1.088 470 R CB -0.119 30.166 30.300 -0.025 0.000 0.950 470 R HN 0.694 nan 8.270 nan 0.000 0.419 471 G N 2.164 110.948 108.800 -0.027 0.000 2.483 471 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.248 471 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.248 471 G C 0.254 175.128 174.900 -0.042 0.000 1.248 471 G CA -0.496 44.587 45.100 -0.029 0.000 0.838 471 G HN 0.844 nan 8.290 nan 0.000 0.566 472 E N 1.302 121.478 120.200 -0.040 0.000 2.051 472 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 472 E C 2.280 178.848 176.600 -0.053 0.000 0.991 472 E CA 1.282 57.651 56.400 -0.051 0.000 0.799 472 E CB -0.023 29.654 29.700 -0.038 0.000 0.748 472 E HN 0.569 nan 8.360 nan 0.000 0.449 473 N N 0.576 119.253 118.700 -0.039 0.000 2.037 473 N HA -0.208 4.532 4.740 -0.000 0.000 0.196 473 N C 1.865 177.352 175.510 -0.038 0.000 1.034 473 N CA 1.766 54.796 53.050 -0.034 0.000 0.861 473 N CB -0.400 38.072 38.487 -0.025 0.000 1.039 473 N HN -0.001 nan 8.380 nan 0.000 0.427 474 S N -0.716 114.960 115.700 -0.039 0.000 2.370 474 S HA -0.146 4.324 4.470 -0.000 0.000 0.226 474 S C 2.199 176.766 174.600 -0.056 0.000 1.033 474 S CA 1.382 59.558 58.200 -0.040 0.000 1.011 474 S CB -0.756 62.424 63.200 -0.034 0.000 0.852 474 S HN 0.518 nan 8.310 nan 0.000 0.457 475 c N 1.368 119.919 118.600 -0.081 0.000 2.432 475 c HA 0.018 4.588 4.570 -0.000 0.000 0.277 475 c C 2.714 176.740 174.090 -0.107 0.000 1.249 475 c CA 0.961 57.214 56.329 -0.126 0.000 1.725 475 c CB -1.239 41.151 42.510 -0.199 0.000 2.028 475 c HN 0.643 nan 8.230 nan 0.000 0.477 476 K N 1.071 121.421 120.400 -0.082 0.000 2.063 476 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 476 K C 2.240 178.813 176.600 -0.044 0.000 1.048 476 K CA 1.680 57.931 56.287 -0.059 0.000 0.928 476 K CB -0.328 32.145 32.500 -0.046 0.000 0.713 476 K HN 0.507 nan 8.250 nan 0.000 0.442 477 A N 0.940 123.736 122.820 -0.040 0.000 1.902 477 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 477 A C 2.107 179.675 177.584 -0.026 0.000 1.181 477 A CA 2.107 54.127 52.037 -0.029 0.000 0.623 477 A CB -0.872 18.113 19.000 -0.025 0.000 0.818 477 A HN 0.481 nan 8.150 nan 0.000 0.443 478 T N -3.998 110.537 114.554 -0.031 0.000 3.169 478 T HA 0.392 4.742 4.350 -0.000 0.000 0.250 478 T C 1.294 175.983 174.700 -0.018 0.000 1.111 478 T CA 0.998 63.085 62.100 -0.022 0.000 1.010 478 T CB -0.175 68.680 68.868 -0.021 0.000 0.984 478 T HN 1.705 nan 8.240 nan 0.000 0.537 479 G N 1.458 110.242 108.800 -0.027 0.000 2.153 479 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.252 479 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.252 479 G C -0.023 174.874 174.900 -0.004 0.000 0.994 479 G CA 0.061 45.151 45.100 -0.017 0.000 0.698 479 G HN 0.637 nan 8.290 nan 0.000 0.521 480 Q N 0.234 120.004 119.800 -0.049 0.000 2.844 480 Q HA 0.489 4.829 4.340 -0.000 0.000 0.235 480 Q C 0.051 175.916 176.000 -0.224 0.000 1.336 480 Q CA -0.140 55.607 55.803 -0.093 0.000 1.026 480 Q CB 0.855 29.461 28.738 -0.220 0.000 1.513 480 Q HN 0.359 nan 8.270 nan 0.000 0.577 481 V N -0.279 119.668 119.914 0.054 0.000 3.102 481 V HA 0.344 4.464 4.120 -0.000 0.000 0.312 481 V C 0.152 176.397 176.094 0.251 0.000 1.135 481 V CA -1.243 61.112 62.300 0.091 0.000 1.022 481 V CB 1.960 33.794 31.823 0.018 0.000 1.056 481 V HN 0.586 nan 8.190 nan 0.000 0.436 482 c N 1.261 119.981 118.600 0.201 0.000 2.657 482 c HA 0.200 4.770 4.570 -0.000 0.000 0.420 482 c C 0.938 175.101 174.090 0.122 0.000 1.323 482 c CA -0.014 56.407 56.329 0.152 0.000 1.894 482 c CB -1.378 41.179 42.510 0.079 0.000 2.681 482 c HN 0.959 nan 8.230 nan 0.000 0.613 483 H N 0.833 119.925 119.070 0.036 0.000 2.983 483 H HA 0.222 4.777 4.556 -0.000 0.000 0.361 483 H C 1.129 176.465 175.328 0.014 0.000 1.145 483 H CA 0.865 56.927 56.048 0.024 0.000 1.404 483 H CB 0.670 30.439 29.762 0.011 0.000 1.356 483 H HN 0.783 nan 8.280 nan 0.000 0.612 484 A N 4.222 127.087 122.820 0.074 0.000 2.015 484 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 484 A C 2.365 180.054 177.584 0.174 0.000 1.163 484 A CA 1.391 53.487 52.037 0.098 0.000 0.646 484 A CB -0.988 18.022 19.000 0.017 0.000 0.806 484 A HN 0.678 nan 8.150 nan 0.000 0.448 485 L N -1.736 119.679 121.223 0.320 0.000 2.737 485 L HA 0.294 4.633 4.340 -0.000 0.000 0.246 485 L C 0.974 177.875 176.870 0.051 0.000 1.153 485 L CA 0.785 55.697 54.840 0.120 0.000 0.920 485 L CB -2.064 39.998 42.059 0.006 0.000 1.090 485 L HN 0.522 nan 8.230 nan 0.000 0.430 486 c N 0.425 119.065 118.600 0.066 0.000 2.382 486 c HA 0.660 5.230 4.570 -0.000 0.000 0.327 486 c C 1.423 175.520 174.090 0.012 0.000 1.250 486 c CA -0.475 55.873 56.329 0.031 0.000 1.707 486 c CB 1.213 43.750 42.510 0.046 0.000 2.272 486 c HN 0.833 nan 8.230 nan 0.000 0.506 487 S N 4.691 120.388 115.700 -0.005 0.000 2.589 487 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 487 S C -1.961 172.624 174.600 -0.025 0.000 1.342 487 S CA -0.474 57.718 58.200 -0.014 0.000 1.005 487 S CB 0.309 63.496 63.200 -0.021 0.000 0.909 487 S HN 0.678 nan 8.310 nan 0.000 0.555 488 P HA 0.256 nan 4.420 nan 0.000 0.256 488 P C 0.676 177.940 177.300 -0.060 0.000 1.335 488 P CA 0.729 63.806 63.100 -0.037 0.000 0.808 488 P CB -0.616 31.067 31.700 -0.029 0.000 1.305 489 E N 0.268 120.425 120.200 -0.072 0.000 2.489 489 E HA 0.396 4.746 4.350 -0.000 0.000 0.193 489 E C 1.079 177.579 176.600 -0.167 0.000 1.057 489 E CA 0.446 56.783 56.400 -0.105 0.000 0.866 489 E CB -0.957 28.691 29.700 -0.087 0.000 0.916 489 E HN 0.365 nan 8.360 nan 0.000 0.500 490 G N -1.447 107.262 108.800 -0.152 0.000 2.685 490 G HA2 0.054 4.014 3.960 -0.000 0.000 0.387 490 G HA3 0.054 4.014 3.960 -0.000 0.000 0.387 490 G C 0.310 175.066 174.900 -0.240 0.000 1.324 490 G CA -0.120 44.853 45.100 -0.211 0.000 0.878 490 G HN 1.734 nan 8.290 nan 0.000 0.527 491 c N -3.862 114.550 118.600 -0.314 0.000 3.241 491 c HA 0.819 5.389 4.570 -0.000 0.000 0.312 491 c C 0.318 174.141 174.090 -0.445 0.000 1.350 491 c CA -0.718 55.442 56.329 -0.282 0.000 1.415 491 c CB 0.870 43.314 42.510 -0.110 0.000 1.770 491 c HN 1.185 nan 8.230 nan 0.000 0.466 492 W N 1.346 122.557 121.300 -0.148 0.000 3.220 492 W HA 0.555 5.215 4.660 -0.000 0.000 0.328 492 W C 1.085 177.432 176.519 -0.287 0.000 1.205 492 W CA 0.652 57.907 57.345 -0.150 0.000 1.773 492 W CB 0.610 30.003 29.460 -0.112 0.000 1.086 492 W HN 1.315 nan 8.180 nan 0.000 0.622 493 G N -0.495 108.090 108.800 -0.357 0.000 2.428 493 G HA2 0.171 4.131 3.960 -0.000 0.000 0.304 493 G HA3 0.171 4.131 3.960 -0.000 0.000 0.304 493 G C -2.439 172.013 174.900 -0.746 0.000 1.303 493 G CA -0.583 44.037 45.100 -0.800 0.000 0.825 493 G HN -0.388 nan 8.290 nan 0.000 0.484 494 P HA 0.119 nan 4.420 nan 0.000 0.227 494 P C 0.160 177.504 177.300 0.073 0.000 1.161 494 P CA 0.748 63.817 63.100 -0.052 0.000 0.788 494 P CB 0.316 32.075 31.700 0.098 0.000 0.822 495 E N 0.722 120.935 120.200 0.021 0.000 2.371 495 E HA 0.104 4.454 4.350 -0.000 0.000 0.257 495 E C -1.459 175.118 176.600 -0.038 0.000 1.134 495 E CA -2.247 54.177 56.400 0.040 0.000 0.919 495 E CB -0.204 29.501 29.700 0.009 0.000 1.025 495 E HN 0.127 nan 8.360 nan 0.000 0.438 496 P HA -0.170 nan 4.420 nan 0.000 0.218 496 P C 1.199 178.441 177.300 -0.097 0.000 1.149 496 P CA 1.663 64.624 63.100 -0.231 0.000 0.817 496 P CB 0.045 31.521 31.700 -0.374 0.000 0.785 497 R N 0.896 121.356 120.500 -0.066 0.000 2.193 497 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 497 R C 1.701 178.002 176.300 0.002 0.000 1.110 497 R CA 1.847 57.930 56.100 -0.029 0.000 0.988 497 R CB -2.059 28.229 30.300 -0.020 0.000 0.871 497 R HN 0.276 nan 8.270 nan 0.000 0.458 498 D N -0.571 119.835 120.400 0.010 0.000 2.317 498 D HA 0.034 4.673 4.640 -0.000 0.000 0.211 498 D C 0.306 176.669 176.300 0.104 0.000 0.966 498 D CA 0.171 54.211 54.000 0.067 0.000 0.876 498 D CB -0.682 40.126 40.800 0.014 0.000 0.927 498 D HN 0.436 nan 8.370 nan 0.000 0.519 499 c N 1.122 119.743 118.600 0.035 0.000 2.634 499 c HA -0.010 4.560 4.570 -0.000 0.000 0.417 499 c C 2.453 176.572 174.090 0.049 0.000 1.334 499 c CA -0.622 55.716 56.329 0.015 0.000 1.829 499 c CB 0.803 43.308 42.510 -0.008 0.000 2.665 499 c HN 0.110 nan 8.230 nan 0.000 0.614 500 V N 2.869 122.786 119.914 0.006 0.000 2.427 500 V HA -0.014 4.106 4.120 -0.000 0.000 0.248 500 V C 1.034 177.133 176.094 0.008 0.000 1.051 500 V CA 2.006 64.321 62.300 0.025 0.000 1.048 500 V CB -0.696 31.095 31.823 -0.054 0.000 0.666 500 V HN 1.033 nan 8.190 nan 0.000 0.456 501 S N -3.133 112.560 115.700 -0.012 0.000 2.588 501 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 501 S C -1.011 173.581 174.600 -0.013 0.000 1.157 501 S CA -0.877 57.317 58.200 -0.011 0.000 0.824 501 S CB 1.540 64.732 63.200 -0.014 0.000 1.126 501 S HN 0.119 nan 8.310 nan 0.000 0.464 502 C N 0.000 119.293 119.300 -0.012 0.000 2.653 502 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 502 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 502 C CB 0.000 27.731 27.740 -0.016 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568