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_B 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 0.000 176.607 176.600 0.012 0.000 1.382 309 E CA 0.000 56.405 56.400 0.009 0.000 0.976 309 E CB 0.000 29.705 29.700 0.008 0.000 0.812 310 K N 0.557 120.965 120.400 0.014 0.000 2.154 310 K HA 0.742 5.062 4.320 0.000 0.000 0.264 310 K C 0.071 176.685 176.600 0.023 0.000 1.008 310 K CA 0.420 56.719 56.287 0.020 0.000 0.937 310 K CB 0.875 33.386 32.500 0.020 0.000 1.002 310 K HN 0.753 nan 8.250 nan 0.000 0.469 311 K N 1.050 121.468 120.400 0.031 0.000 2.571 311 K HA 0.451 4.771 4.320 0.000 0.000 0.252 311 K C -1.837 174.794 176.600 0.051 0.000 0.956 311 K CA -0.576 55.733 56.287 0.038 0.000 0.822 311 K CB 1.998 34.521 32.500 0.039 0.000 1.286 311 K HN 0.364 nan 8.250 nan 0.000 0.439 312 V N 3.432 123.376 119.914 0.050 0.000 2.532 312 V HA 0.512 4.632 4.120 0.000 0.000 0.295 312 V C -0.372 175.768 176.094 0.075 0.000 1.041 312 V CA -0.636 61.701 62.300 0.061 0.000 0.926 312 V CB 1.402 33.253 31.823 0.047 0.000 0.992 312 V HN 0.842 nan 8.190 nan 0.000 0.457 313 c N 3.678 122.344 118.600 0.110 0.000 2.547 313 c HA 0.431 5.001 4.570 0.000 0.000 0.313 313 c C 0.415 174.611 174.090 0.178 0.000 1.191 313 c CA -1.184 55.231 56.329 0.143 0.000 1.474 313 c CB 1.163 43.806 42.510 0.222 0.000 2.081 313 c HN 0.965 nan 8.230 nan 0.000 0.476 314 N N 0.216 119.033 118.700 0.195 0.000 2.444 314 N HA 0.459 5.199 4.740 0.000 0.000 0.255 314 N C 0.417 176.145 175.510 0.364 0.000 1.255 314 N CA 0.122 53.317 53.050 0.241 0.000 0.933 314 N CB 0.711 39.316 38.487 0.196 0.000 1.143 314 N HN 0.879 nan 8.380 nan 0.000 0.453 315 G N 0.247 109.204 108.800 0.261 0.000 2.613 315 G HA2 0.396 4.356 3.960 0.000 0.000 0.303 315 G HA3 0.396 4.356 3.960 0.000 0.000 0.303 315 G C -0.260 174.737 174.900 0.161 0.000 1.312 315 G CA -0.600 44.605 45.100 0.175 0.000 1.036 315 G HN 0.386 nan 8.290 nan 0.000 0.513 316 I N 1.277 121.871 120.570 0.040 0.000 2.517 316 I HA 0.274 4.444 4.170 0.000 0.000 0.285 316 I C 1.452 177.575 176.117 0.010 0.000 1.106 316 I CA 1.359 62.667 61.300 0.014 0.000 1.402 316 I CB -0.127 37.839 38.000 -0.058 0.000 1.399 316 I HN 1.031 nan 8.210 nan 0.000 0.535 317 G N 6.354 115.197 108.800 0.071 0.000 2.130 317 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 317 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 317 G C -0.084 174.853 174.900 0.061 0.000 0.999 317 G CA -0.244 44.877 45.100 0.034 0.000 0.686 317 G HN 0.528 nan 8.290 nan 0.000 0.515 318 I N -1.264 119.370 120.570 0.106 0.000 2.913 318 I HA 0.619 4.789 4.170 0.000 0.000 0.302 318 I C 1.223 177.377 176.117 0.062 0.000 1.246 318 I CA -0.369 60.974 61.300 0.072 0.000 1.010 318 I CB 1.720 39.759 38.000 0.066 0.000 1.259 318 I HN 1.041 nan 8.210 nan 0.000 0.434 319 G N 3.604 112.403 108.800 -0.002 0.000 2.622 319 G HA2 -0.332 3.628 3.960 0.000 0.000 0.307 319 G HA3 -0.332 3.628 3.960 0.000 0.000 0.307 319 G C 0.735 175.536 174.900 -0.166 0.000 1.226 319 G CA 0.849 45.906 45.100 -0.073 0.000 0.997 319 G HN 1.006 nan 8.290 nan 0.000 0.551 320 E N 0.504 120.489 120.200 -0.358 0.000 2.516 320 E HA 0.178 4.528 4.350 0.000 0.000 0.199 320 E C 1.267 177.439 176.600 -0.715 0.000 1.069 320 E CA 1.118 57.166 56.400 -0.586 0.000 0.876 320 E CB -0.181 29.047 29.700 -0.786 0.000 0.843 320 E HN 0.545 nan 8.360 nan 0.000 0.530 321 F N -0.115 119.787 119.950 -0.080 0.000 2.791 321 F HA 0.369 4.896 4.527 0.000 0.000 0.308 321 F C 2.111 177.889 175.800 -0.038 0.000 1.138 321 F CA 0.002 57.974 58.000 -0.048 0.000 1.294 321 F CB 0.549 39.552 39.000 0.004 0.000 0.975 321 F HN 0.004 nan 8.300 nan 0.000 0.512 322 K N -0.136 120.295 120.400 0.051 0.000 2.103 322 K HA -0.164 4.156 4.320 0.000 0.000 0.207 322 K C 1.337 177.952 176.600 0.025 0.000 1.048 322 K CA 2.218 58.523 56.287 0.031 0.000 0.930 322 K CB -0.612 31.885 32.500 -0.005 0.000 0.716 322 K HN 0.203 nan 8.250 nan 0.000 0.444 323 D N -0.328 120.084 120.400 0.020 0.000 2.369 323 D HA 0.108 4.748 4.640 0.000 0.000 0.211 323 D C -0.270 176.039 176.300 0.016 0.000 1.077 323 D CA 0.140 54.148 54.000 0.012 0.000 0.842 323 D CB 0.404 41.204 40.800 -0.001 0.000 0.947 323 D HN 0.370 nan 8.370 nan 0.000 0.509 324 S N 0.416 116.141 115.700 0.041 0.000 2.565 324 S HA 0.247 4.717 4.470 0.000 0.000 0.274 324 S C 1.598 176.188 174.600 -0.017 0.000 1.309 324 S CA -0.463 57.760 58.200 0.039 0.000 1.043 324 S CB 1.817 65.084 63.200 0.113 0.000 0.939 324 S HN 0.093 nan 8.310 nan 0.000 0.504 325 L N 1.234 122.443 121.223 -0.024 0.000 2.307 325 L HA 0.180 4.520 4.340 0.000 0.000 0.211 325 L C 1.169 177.987 176.870 -0.086 0.000 1.099 325 L CA 0.435 55.240 54.840 -0.058 0.000 0.816 325 L CB 0.157 42.211 42.059 -0.009 0.000 0.952 325 L HN 0.718 nan 8.230 nan 0.000 0.455 326 S N -1.442 114.233 115.700 -0.041 0.000 2.587 326 S HA 0.380 4.850 4.470 0.000 0.000 0.269 326 S C -0.674 173.909 174.600 -0.027 0.000 1.154 326 S CA -0.805 57.391 58.200 -0.006 0.000 0.824 326 S CB 0.846 64.057 63.200 0.017 0.000 1.118 326 S HN 0.014 nan 8.310 nan 0.000 0.462 327 I N 3.803 124.343 120.570 -0.050 0.000 2.845 327 I HA 0.076 4.246 4.170 0.000 0.000 0.296 327 I C 0.275 176.339 176.117 -0.089 0.000 1.216 327 I CA 0.776 62.021 61.300 -0.092 0.000 1.438 327 I CB -0.226 37.679 38.000 -0.159 0.000 1.342 327 I HN 0.768 nan 8.210 nan 0.000 0.577 328 N N 4.288 122.965 118.700 -0.039 0.000 2.934 328 N HA 0.430 5.170 4.740 0.000 0.000 0.253 328 N C -0.009 175.497 175.510 -0.006 0.000 1.466 328 N CA -0.332 52.685 53.050 -0.055 0.000 0.858 328 N CB 1.068 39.535 38.487 -0.034 0.000 1.459 328 N HN 0.371 nan 8.380 nan 0.000 0.532 329 A N -0.517 122.289 122.820 -0.023 0.000 2.019 329 A HA -0.065 4.255 4.320 0.000 0.000 0.219 329 A C 1.513 179.122 177.584 0.042 0.000 1.164 329 A CA 2.139 54.177 52.037 0.002 0.000 0.644 329 A CB -1.314 17.681 19.000 -0.009 0.000 0.805 329 A HN 0.769 nan 8.150 nan 0.000 0.449 330 T N 1.019 115.609 114.554 0.060 0.000 2.809 330 T HA -0.104 4.246 4.350 0.000 0.000 0.260 330 T C 1.676 176.475 174.700 0.165 0.000 1.039 330 T CA 1.468 63.623 62.100 0.091 0.000 1.141 330 T CB -0.426 68.489 68.868 0.080 0.000 0.869 330 T HN 0.871 nan 8.240 nan 0.000 0.437 331 N N 1.148 119.968 118.700 0.201 0.000 2.463 331 N HA 0.119 4.859 4.740 0.000 0.000 0.181 331 N C 1.594 177.323 175.510 0.365 0.000 1.078 331 N CA 0.204 53.460 53.050 0.343 0.000 0.902 331 N CB -0.634 38.098 38.487 0.408 0.000 0.970 331 N HN 0.385 nan 8.380 nan 0.000 0.451 332 I N 0.090 120.814 120.570 0.257 0.000 2.394 332 I HA -0.173 3.997 4.170 0.000 0.000 0.251 332 I C 2.489 178.745 176.117 0.232 0.000 1.136 332 I CA 1.274 62.740 61.300 0.277 0.000 1.425 332 I CB -0.225 37.838 38.000 0.105 0.000 1.079 332 I HN 0.338 nan 8.210 nan 0.000 0.425 333 K N -0.277 120.188 120.400 0.108 0.000 2.113 333 K HA -0.252 4.068 4.320 0.000 0.000 0.208 333 K C 1.837 178.403 176.600 -0.056 0.000 1.047 333 K CA 1.972 58.247 56.287 -0.019 0.000 0.928 333 K CB -1.531 30.891 32.500 -0.130 0.000 0.716 333 K HN 0.593 nan 8.250 nan 0.000 0.446 334 H N -1.772 117.321 119.070 0.037 0.000 2.563 334 H HA 0.109 4.665 4.556 0.000 0.000 0.272 334 H C 0.574 175.784 175.328 -0.197 0.000 1.005 334 H CA 0.748 56.754 56.048 -0.070 0.000 1.171 334 H CB -0.002 29.722 29.762 -0.063 0.000 1.351 334 H HN 0.530 nan 8.280 nan 0.000 0.602 335 F N 0.824 120.858 119.950 0.139 0.000 2.695 335 F HA 0.151 4.678 4.527 0.000 0.000 0.303 335 F C 1.537 177.355 175.800 0.030 0.000 1.091 335 F CA -0.156 57.887 58.000 0.072 0.000 1.300 335 F CB 0.207 39.210 39.000 0.006 0.000 1.071 335 F HN -0.120 nan 8.300 nan 0.000 0.578 336 K N 0.679 121.164 120.400 0.142 0.000 2.448 336 K HA 0.209 4.529 4.320 0.000 0.000 0.278 336 K C 0.775 177.409 176.600 0.057 0.000 1.009 336 K CA 0.371 56.701 56.287 0.071 0.000 0.995 336 K CB -0.519 31.992 32.500 0.020 0.000 0.917 336 K HN 0.382 nan 8.250 nan 0.000 0.481 337 N N -2.089 116.637 118.700 0.043 0.000 2.967 337 N HA -0.160 4.580 4.740 0.000 0.000 0.212 337 N C 0.372 175.910 175.510 0.045 0.000 0.884 337 N CA 1.319 54.389 53.050 0.032 0.000 1.030 337 N CB -2.668 35.831 38.487 0.021 0.000 1.018 337 N HN 1.303 nan 8.380 nan 0.000 0.596 338 c N 0.015 118.661 118.600 0.076 0.000 2.405 338 c HA 0.805 5.375 4.570 0.000 0.000 0.365 338 c C 2.023 176.158 174.090 0.076 0.000 1.233 338 c CA 0.443 56.823 56.329 0.086 0.000 2.230 338 c CB 0.973 43.554 42.510 0.118 0.000 2.443 338 c HN 0.512 nan 8.230 nan 0.000 0.556 339 T N -1.064 113.529 114.554 0.064 0.000 2.975 339 T HA 0.298 4.648 4.350 0.000 0.000 0.257 339 T C 0.370 175.104 174.700 0.057 0.000 1.003 339 T CA 0.544 62.674 62.100 0.049 0.000 0.932 339 T CB -0.390 68.498 68.868 0.033 0.000 1.087 339 T HN 1.320 nan 8.240 nan 0.000 0.512 340 S N 1.486 117.228 115.700 0.070 0.000 2.575 340 S HA 0.701 5.171 4.470 0.000 0.000 0.278 340 S C -1.003 173.652 174.600 0.091 0.000 1.139 340 S CA -1.055 57.187 58.200 0.070 0.000 0.954 340 S CB 1.457 64.689 63.200 0.054 0.000 1.054 340 S HN 0.205 nan 8.310 nan 0.000 0.483 341 I N 3.440 124.063 120.570 0.088 0.000 2.331 341 I HA 0.352 4.522 4.170 0.000 0.000 0.292 341 I C 0.454 176.614 176.117 0.071 0.000 0.998 341 I CA -0.399 60.963 61.300 0.103 0.000 1.267 341 I CB 1.383 39.431 38.000 0.080 0.000 1.386 341 I HN 0.928 nan 8.210 nan 0.000 0.476 342 S N 4.656 120.405 115.700 0.082 0.000 2.488 342 S HA 0.818 5.288 4.470 0.000 0.000 0.310 342 S C 0.195 174.827 174.600 0.053 0.000 1.093 342 S CA -0.107 58.128 58.200 0.058 0.000 1.129 342 S CB 1.147 64.381 63.200 0.057 0.000 0.989 342 S HN 1.206 nan 8.310 nan 0.000 0.479 343 G N 2.504 111.313 108.800 0.016 0.000 2.236 343 G HA2 0.118 4.078 3.960 0.000 0.000 0.231 343 G HA3 0.118 4.078 3.960 0.000 0.000 0.231 343 G C -2.167 172.658 174.900 -0.124 0.000 1.334 343 G CA -0.706 44.381 45.100 -0.022 0.000 1.137 343 G HN 0.594 nan 8.290 nan 0.000 0.482 344 D N 0.240 120.516 120.400 -0.208 0.000 2.340 344 D HA 0.641 5.281 4.640 0.000 0.000 0.240 344 D C -0.351 175.800 176.300 -0.249 0.000 1.001 344 D CA -0.298 53.418 54.000 -0.473 0.000 0.888 344 D CB 2.159 42.357 40.800 -1.004 0.000 1.310 344 D HN 0.388 nan 8.370 nan 0.000 0.474 345 L N 1.716 122.770 121.223 -0.282 0.000 2.305 345 L HA 0.312 4.652 4.340 0.000 0.000 0.284 345 L C -0.106 176.703 176.870 -0.102 0.000 1.013 345 L CA -0.577 54.182 54.840 -0.134 0.000 0.819 345 L CB 1.137 43.127 42.059 -0.115 0.000 1.227 345 L HN 0.216 nan 8.230 nan 0.000 0.417 346 H N 5.110 124.135 119.070 -0.074 0.000 2.466 346 H HA 0.498 5.054 4.556 0.000 0.000 0.338 346 H C -0.751 174.587 175.328 0.017 0.000 1.091 346 H CA -0.608 55.449 56.048 0.015 0.000 1.207 346 H CB 2.631 32.411 29.762 0.030 0.000 1.466 346 H HN 0.425 nan 8.280 nan 0.000 0.493 347 I N 5.316 125.988 120.570 0.169 0.000 2.466 347 I HA 0.195 4.365 4.170 0.000 0.000 0.279 347 I C -0.687 175.544 176.117 0.189 0.000 1.033 347 I CA -0.112 61.288 61.300 0.166 0.000 1.123 347 I CB 1.037 39.203 38.000 0.277 0.000 1.237 347 I HN 0.218 nan 8.210 nan 0.000 0.460 348 L N 6.790 128.092 121.223 0.132 0.000 2.333 348 L HA 0.567 4.907 4.340 0.000 0.000 0.269 348 L C -1.504 175.456 176.870 0.150 0.000 1.010 348 L CA -1.772 53.157 54.840 0.149 0.000 0.818 348 L CB 1.296 43.430 42.059 0.124 0.000 1.306 348 L HN 0.182 nan 8.230 nan 0.000 0.430 349 P HA -0.245 nan 4.420 nan 0.000 0.220 349 P C 1.627 179.021 177.300 0.156 0.000 1.155 349 P CA 1.541 64.780 63.100 0.232 0.000 0.880 349 P CB -0.184 31.611 31.700 0.159 0.000 0.790 350 V N -1.921 118.038 119.914 0.076 0.000 2.453 350 V HA -0.257 3.863 4.120 0.000 0.000 0.252 350 V C 2.387 178.459 176.094 -0.038 0.000 1.068 350 V CA 1.875 64.194 62.300 0.032 0.000 1.070 350 V CB -2.277 29.561 31.823 0.024 0.000 0.664 350 V HN 0.098 nan 8.190 nan 0.000 0.461 351 A N 0.577 123.307 122.820 -0.149 0.000 1.908 351 A HA -0.104 4.216 4.320 0.000 0.000 0.218 351 A C 1.979 179.317 177.584 -0.410 0.000 1.181 351 A CA 2.214 54.036 52.037 -0.357 0.000 0.627 351 A CB -0.800 17.833 19.000 -0.611 0.000 0.818 351 A HN 0.592 nan 8.150 nan 0.000 0.445 352 F N -1.116 118.841 119.950 0.012 0.000 2.335 352 F HA 0.094 4.621 4.527 0.000 0.000 0.296 352 F C 2.477 178.280 175.800 0.006 0.000 1.091 352 F CA 0.974 58.973 58.000 -0.003 0.000 1.399 352 F CB -0.171 38.822 39.000 -0.012 0.000 1.067 352 F HN -0.002 nan 8.300 nan 0.000 0.520 353 R N 0.566 121.159 120.500 0.155 0.000 2.148 353 R HA 0.174 4.514 4.340 0.000 0.000 0.223 353 R C 1.072 177.407 176.300 0.059 0.000 1.088 353 R CA 0.662 56.821 56.100 0.098 0.000 0.985 353 R CB -0.626 29.725 30.300 0.085 0.000 0.880 353 R HN 0.349 nan 8.270 nan 0.000 0.451 354 G N 0.740 109.559 108.800 0.032 0.000 2.855 354 G HA2 -0.284 3.676 3.960 0.000 0.000 0.352 354 G HA3 -0.284 3.676 3.960 0.000 0.000 0.352 354 G C -1.169 173.745 174.900 0.024 0.000 1.415 354 G CA -0.103 45.007 45.100 0.018 0.000 0.871 354 G HN 0.362 nan 8.290 nan 0.000 0.543 355 D N -1.584 118.827 120.400 0.019 0.000 2.970 355 D HA 0.652 5.292 4.640 0.000 0.000 0.230 355 D C 1.140 177.448 176.300 0.013 0.000 1.276 355 D CA 0.372 54.385 54.000 0.022 0.000 0.910 355 D CB 1.332 42.141 40.800 0.016 0.000 1.590 355 D HN 0.375 nan 8.370 nan 0.000 0.551 356 S N 2.273 117.995 115.700 0.038 0.000 2.348 356 S HA -0.113 4.357 4.470 0.000 0.000 0.221 356 S C 1.520 176.113 174.600 -0.012 0.000 1.033 356 S CA 0.630 58.855 58.200 0.043 0.000 1.010 356 S CB -0.359 62.885 63.200 0.073 0.000 0.891 356 S HN 0.643 nan 8.310 nan 0.000 0.442 357 F N 3.026 122.889 119.950 -0.144 0.000 2.293 357 F HA -0.027 4.500 4.527 0.000 0.000 0.300 357 F C 2.123 177.673 175.800 -0.417 0.000 1.086 357 F CA 1.505 59.372 58.000 -0.222 0.000 1.375 357 F CB -0.598 38.332 39.000 -0.116 0.000 1.045 357 F HN 0.266 nan 8.300 nan 0.000 0.516 358 T N -3.315 110.932 114.554 -0.512 0.000 3.186 358 T HA 0.170 4.520 4.350 0.000 0.000 0.257 358 T C -0.094 174.395 174.700 -0.352 0.000 1.029 358 T CA 0.247 62.018 62.100 -0.549 0.000 0.916 358 T CB -1.352 67.359 68.868 -0.263 0.000 1.041 358 T HN 0.536 nan 8.240 nan 0.000 0.562 359 H N 0.290 119.307 119.070 -0.088 0.000 2.756 359 H HA -0.123 4.433 4.556 0.000 0.000 0.315 359 H C -0.740 174.572 175.328 -0.027 0.000 1.210 359 H CA 0.674 56.694 56.048 -0.046 0.000 1.150 359 H CB -2.514 27.212 29.762 -0.059 0.000 1.463 359 H HN 0.408 nan 8.280 nan 0.000 0.427 360 T N 1.332 115.907 114.554 0.036 0.000 2.809 360 T HA 0.338 4.688 4.350 0.000 0.000 0.296 360 T C -2.209 172.507 174.700 0.026 0.000 1.015 360 T CA -1.416 60.699 62.100 0.025 0.000 0.954 360 T CB 1.802 70.670 68.868 -0.001 0.000 0.950 360 T HN 0.012 nan 8.240 nan 0.000 0.450 361 P HA 0.209 nan 4.420 nan 0.000 0.270 361 P C -2.447 174.860 177.300 0.011 0.000 1.223 361 P CA -1.316 61.798 63.100 0.023 0.000 0.785 361 P CB -0.287 31.426 31.700 0.021 0.000 0.923 362 P HA 0.080 nan 4.420 nan 0.000 0.271 362 P C -0.572 176.729 177.300 0.001 0.000 1.216 362 P CA -0.211 62.898 63.100 0.015 0.000 0.776 362 P CB 0.446 32.172 31.700 0.043 0.000 0.881 363 L N 3.215 124.415 121.223 -0.040 0.000 2.410 363 L HA 0.129 4.469 4.340 0.000 0.000 0.273 363 L C 0.404 177.290 176.870 0.027 0.000 1.144 363 L CA 0.211 55.016 54.840 -0.060 0.000 0.863 363 L CB -0.670 41.250 42.059 -0.232 0.000 1.140 363 L HN 0.289 nan 8.230 nan 0.000 0.463 364 D N 7.063 127.470 120.400 0.013 0.000 2.401 364 D HA 0.092 4.732 4.640 0.000 0.000 0.254 364 D C -1.710 174.605 176.300 0.025 0.000 1.192 364 D CA -1.707 52.306 54.000 0.022 0.000 0.885 364 D CB 1.428 42.230 40.800 0.004 0.000 1.147 364 D HN 0.378 nan 8.370 nan 0.000 0.478 365 P HA -0.179 nan 4.420 nan 0.000 0.216 365 P C 1.172 178.443 177.300 -0.047 0.000 1.150 365 P CA 1.043 64.150 63.100 0.012 0.000 0.843 365 P CB 0.228 31.897 31.700 -0.051 0.000 0.787 366 Q N -0.230 119.549 119.800 -0.035 0.000 2.297 366 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 366 Q C 1.801 177.773 176.000 -0.046 0.000 0.981 366 Q CA 1.387 57.168 55.803 -0.036 0.000 0.876 366 Q CB -0.682 28.043 28.738 -0.022 0.000 0.921 366 Q HN 0.502 nan 8.270 nan 0.000 0.446 367 E N -0.108 120.065 120.200 -0.045 0.000 2.371 367 E HA 0.018 4.368 4.350 0.000 0.000 0.194 367 E C 1.780 178.335 176.600 -0.075 0.000 1.012 367 E CA -0.110 56.261 56.400 -0.049 0.000 0.860 367 E CB 0.055 29.735 29.700 -0.033 0.000 0.811 367 E HN 0.253 nan 8.360 nan 0.000 0.502 368 L N 1.034 122.197 121.223 -0.100 0.000 2.261 368 L HA -0.202 4.138 4.340 0.000 0.000 0.216 368 L C 1.165 177.938 176.870 -0.161 0.000 1.114 368 L CA 0.723 55.479 54.840 -0.139 0.000 0.777 368 L CB -0.146 41.799 42.059 -0.189 0.000 0.910 368 L HN 0.077 nan 8.230 nan 0.000 0.440 369 D N -0.030 120.294 120.400 -0.127 0.000 2.363 369 D HA -0.054 4.586 4.640 0.000 0.000 0.226 369 D C 1.916 178.137 176.300 -0.132 0.000 1.020 369 D CA 0.576 54.492 54.000 -0.140 0.000 0.892 369 D CB 0.083 40.822 40.800 -0.101 0.000 0.900 369 D HN 0.527 nan 8.370 nan 0.000 0.531 370 I N -2.756 117.749 120.570 -0.108 0.000 3.684 370 I HA 0.054 4.224 4.170 0.000 0.000 0.304 370 I C 1.080 177.140 176.117 -0.095 0.000 1.278 370 I CA 0.336 61.591 61.300 -0.075 0.000 1.272 370 I CB -0.050 37.935 38.000 -0.025 0.000 1.029 370 I HN -0.146 nan 8.210 nan 0.000 0.458 371 L N 0.745 121.856 121.223 -0.187 0.000 2.591 371 L HA 0.153 4.493 4.340 0.000 0.000 0.228 371 L C 2.129 178.834 176.870 -0.274 0.000 1.133 371 L CA 0.276 54.964 54.840 -0.255 0.000 0.880 371 L CB -0.362 41.431 42.059 -0.443 0.000 1.033 371 L HN 0.211 nan 8.230 nan 0.000 0.450 372 K N 0.203 120.466 120.400 -0.229 0.000 2.362 372 K HA -0.103 4.217 4.320 0.000 0.000 0.200 372 K C 1.886 178.421 176.600 -0.109 0.000 1.046 372 K CA 1.513 57.684 56.287 -0.194 0.000 0.952 372 K CB 0.092 32.474 32.500 -0.197 0.000 0.753 372 K HN 0.374 nan 8.250 nan 0.000 0.466 373 T N -2.092 112.418 114.554 -0.073 0.000 3.118 373 T HA 0.055 4.405 4.350 0.000 0.000 0.260 373 T C 0.693 175.391 174.700 -0.004 0.000 1.139 373 T CA -0.094 61.989 62.100 -0.029 0.000 1.085 373 T CB 0.048 68.912 68.868 -0.007 0.000 0.934 373 T HN -0.222 nan 8.240 nan 0.000 0.518 374 V N 1.905 121.818 119.914 -0.002 0.000 2.432 374 V HA 0.610 4.730 4.120 0.000 0.000 0.271 374 V C 1.306 177.433 176.094 0.055 0.000 1.046 374 V CA 0.159 62.486 62.300 0.045 0.000 0.945 374 V CB 0.563 32.434 31.823 0.080 0.000 0.992 374 V HN 0.549 nan 8.190 nan 0.000 0.471 375 K N 3.792 124.220 120.400 0.046 0.000 2.391 375 K HA 0.317 4.637 4.320 0.000 0.000 0.197 375 K C 0.611 177.234 176.600 0.038 0.000 1.087 375 K CA 0.628 56.936 56.287 0.035 0.000 1.012 375 K CB 0.513 33.026 32.500 0.020 0.000 0.925 375 K HN 0.780 nan 8.250 nan 0.000 0.547 376 E N -0.180 120.047 120.200 0.046 0.000 2.290 376 E HA 0.558 4.908 4.350 0.000 0.000 0.274 376 E C -1.767 174.859 176.600 0.044 0.000 0.889 376 E CA -0.661 55.763 56.400 0.041 0.000 0.760 376 E CB 1.694 31.416 29.700 0.038 0.000 1.206 376 E HN 0.195 nan 8.360 nan 0.000 0.419 377 I N 4.214 124.803 120.570 0.032 0.000 2.439 377 I HA 0.144 4.314 4.170 0.000 0.000 0.285 377 I C 1.353 177.482 176.117 0.019 0.000 1.021 377 I CA -0.482 60.828 61.300 0.017 0.000 1.091 377 I CB 2.055 40.047 38.000 -0.013 0.000 1.242 377 I HN 0.799 nan 8.210 nan 0.000 0.439 378 T N 1.302 115.867 114.554 0.019 0.000 2.915 378 T HA 0.039 4.389 4.350 0.000 0.000 0.269 378 T C 1.033 175.750 174.700 0.028 0.000 1.071 378 T CA 0.957 63.073 62.100 0.026 0.000 1.132 378 T CB 0.112 68.998 68.868 0.029 0.000 0.878 378 T HN 0.690 nan 8.240 nan 0.000 0.479 379 G N 1.083 109.883 108.800 0.000 0.000 3.306 379 G HA2 0.576 4.536 3.960 0.000 0.000 0.202 379 G HA3 0.576 4.536 3.960 0.000 0.000 0.202 379 G C -0.420 174.527 174.900 0.078 0.000 1.673 379 G CA -0.573 44.538 45.100 0.019 0.000 0.776 379 G HN 0.555 nan 8.290 nan 0.000 0.740 380 F N -1.199 118.745 119.950 -0.009 0.000 2.594 380 F HA 0.855 5.382 4.527 0.000 0.000 0.335 380 F C -1.065 174.677 175.800 -0.096 0.000 1.058 380 F CA -1.634 56.342 58.000 -0.040 0.000 0.981 380 F CB 1.898 40.879 39.000 -0.032 0.000 1.289 380 F HN 0.366 nan 8.300 nan 0.000 0.490 381 L N 3.294 124.617 121.223 0.167 0.000 2.372 381 L HA 0.679 5.019 4.340 0.000 0.000 0.274 381 L C -1.904 174.986 176.870 0.033 0.000 0.988 381 L CA -0.805 54.017 54.840 -0.030 0.000 0.833 381 L CB 1.562 43.492 42.059 -0.215 0.000 1.236 381 L HN 0.839 nan 8.230 nan 0.000 0.410 382 L N 6.639 127.866 121.223 0.007 0.000 2.372 382 L HA 0.678 5.018 4.340 0.000 0.000 0.273 382 L C -1.543 175.326 176.870 -0.002 0.000 0.989 382 L CA -0.062 54.776 54.840 -0.003 0.000 0.841 382 L CB 1.292 43.347 42.059 -0.007 0.000 1.225 382 L HN 0.590 nan 8.230 nan 0.000 0.414 383 I N 5.236 125.803 120.570 -0.004 0.000 2.390 383 I HA 0.341 4.511 4.170 0.000 0.000 0.283 383 I C 0.269 176.435 176.117 0.082 0.000 1.016 383 I CA -0.063 61.277 61.300 0.067 0.000 1.151 383 I CB 1.622 39.627 38.000 0.008 0.000 1.293 383 I HN 0.709 nan 8.210 nan 0.000 0.458 384 Q N 4.811 124.694 119.800 0.139 0.000 2.189 384 Q HA 0.514 4.854 4.340 0.000 0.000 0.223 384 Q C 0.037 176.147 176.000 0.184 0.000 0.828 384 Q CA -0.187 55.691 55.803 0.125 0.000 0.967 384 Q CB 1.639 30.436 28.738 0.099 0.000 1.139 384 Q HN 0.745 nan 8.270 nan 0.000 0.497 385 A N 0.703 123.700 122.820 0.295 0.000 2.574 385 A HA 0.685 5.005 4.320 0.000 0.000 0.297 385 A C -2.269 175.639 177.584 0.541 0.000 1.062 385 A CA -0.501 51.748 52.037 0.354 0.000 0.686 385 A CB 1.659 20.908 19.000 0.414 0.000 1.285 385 A HN 0.267 nan 8.150 nan 0.000 0.403 386 W N 2.018 123.308 121.300 -0.017 0.000 3.571 386 W HA 0.433 5.093 4.660 -0.000 0.000 0.294 386 W C -3.174 173.121 176.519 -0.372 0.000 1.257 386 W CA -1.670 55.615 57.345 -0.099 0.000 1.206 386 W CB 1.650 31.127 29.460 0.029 0.000 1.325 386 W HN 0.550 nan 8.180 nan 0.000 0.546 387 P HA -0.058 nan 4.420 nan 0.000 0.262 387 P C 0.723 177.889 177.300 -0.224 0.000 1.182 387 P CA 0.818 63.551 63.100 -0.611 0.000 0.761 387 P CB 0.607 31.966 31.700 -0.567 0.000 0.795 388 E N 2.627 122.730 120.200 -0.161 0.000 2.204 388 E HA -0.175 4.175 4.350 0.000 0.000 0.195 388 E C 0.793 177.391 176.600 -0.004 0.000 0.990 388 E CA 1.205 57.580 56.400 -0.042 0.000 0.821 388 E CB -0.391 29.279 29.700 -0.051 0.000 0.750 388 E HN 0.590 nan 8.360 nan 0.000 0.477 389 N N 0.686 119.366 118.700 -0.033 0.000 2.268 389 N HA -0.024 4.716 4.740 0.000 0.000 0.204 389 N C 0.154 175.680 175.510 0.027 0.000 1.124 389 N CA 0.003 53.050 53.050 -0.004 0.000 0.838 389 N CB 0.084 38.559 38.487 -0.021 0.000 0.994 389 N HN -0.076 nan 8.380 nan 0.000 0.489 390 R N 0.143 120.686 120.500 0.071 0.000 2.265 390 R HA 0.206 4.546 4.340 0.000 0.000 0.319 390 R C 0.545 176.973 176.300 0.214 0.000 1.006 390 R CA 0.041 56.240 56.100 0.166 0.000 0.880 390 R CB 1.003 31.472 30.300 0.283 0.000 1.077 390 R HN 0.318 nan 8.270 nan 0.000 0.454 391 T N -2.330 112.315 114.554 0.151 0.000 3.081 391 T HA -0.016 4.334 4.350 0.000 0.000 0.255 391 T C 0.285 175.065 174.700 0.133 0.000 1.113 391 T CA 0.307 62.481 62.100 0.124 0.000 1.082 391 T CB -0.141 68.777 68.868 0.082 0.000 0.939 391 T HN 0.683 nan 8.240 nan 0.000 0.506 392 D N 0.155 120.657 120.400 0.170 0.000 2.759 392 D HA 0.283 4.923 4.640 0.000 0.000 0.321 392 D C -0.788 175.617 176.300 0.175 0.000 1.267 392 D CA -1.142 52.934 54.000 0.127 0.000 0.933 392 D CB 0.361 41.221 40.800 0.100 0.000 1.431 392 D HN 0.123 nan 8.370 nan 0.000 0.504 393 L N 1.223 122.466 121.223 0.034 0.000 2.536 393 L HA 0.257 4.597 4.340 0.000 0.000 0.242 393 L C 1.513 178.543 176.870 0.268 0.000 1.280 393 L CA -0.492 54.370 54.840 0.037 0.000 1.221 393 L CB -0.596 41.329 42.059 -0.223 0.000 1.449 393 L HN 0.468 nan 8.230 nan 0.000 0.405 394 H N 1.991 121.205 119.070 0.240 0.000 2.426 394 H HA -0.200 4.356 4.556 0.000 0.000 0.298 394 H C 1.912 177.278 175.328 0.063 0.000 1.107 394 H CA 1.220 57.344 56.048 0.126 0.000 1.298 394 H CB 0.653 30.485 29.762 0.116 0.000 1.377 394 H HN 0.699 nan 8.280 nan 0.000 0.519 395 A N -0.273 122.586 122.820 0.066 0.000 2.206 395 A HA -0.017 4.303 4.320 0.000 0.000 0.211 395 A C 1.117 178.402 177.584 -0.499 0.000 1.158 395 A CA 0.407 52.289 52.037 -0.258 0.000 0.761 395 A CB -0.419 18.429 19.000 -0.253 0.000 0.801 395 A HN 0.403 nan 8.150 nan 0.000 0.473 396 F N -1.039 118.914 119.950 0.004 0.000 2.654 396 F HA 0.217 4.744 4.527 0.000 0.000 0.303 396 F C 1.628 177.362 175.800 -0.110 0.000 1.099 396 F CA -0.205 57.759 58.000 -0.060 0.000 1.270 396 F CB 0.334 39.288 39.000 -0.076 0.000 1.024 396 F HN 0.262 nan 8.300 nan 0.000 0.548 397 E N 0.812 121.014 120.200 0.002 0.000 2.331 397 E HA -0.184 4.166 4.350 0.000 0.000 0.199 397 E C 0.928 177.487 176.600 -0.068 0.000 1.008 397 E CA 0.929 57.301 56.400 -0.047 0.000 0.843 397 E CB 0.055 29.740 29.700 -0.024 0.000 0.761 397 E HN 0.368 nan 8.360 nan 0.000 0.507 398 N N 0.473 119.144 118.700 -0.049 0.000 2.235 398 N HA 0.028 4.768 4.740 0.000 0.000 0.209 398 N C -0.374 175.128 175.510 -0.012 0.000 1.122 398 N CA -0.074 52.952 53.050 -0.040 0.000 0.845 398 N CB 0.453 38.913 38.487 -0.045 0.000 1.004 398 N HN 0.078 nan 8.380 nan 0.000 0.499 399 L N 1.599 122.826 121.223 0.005 0.000 2.315 399 L HA 0.297 4.637 4.340 0.000 0.000 0.283 399 L C 1.146 177.993 176.870 -0.038 0.000 1.089 399 L CA 0.292 55.144 54.840 0.021 0.000 0.833 399 L CB 0.661 42.761 42.059 0.069 0.000 1.170 399 L HN 0.194 nan 8.230 nan 0.000 0.442 400 E N 5.825 126.017 120.200 -0.014 0.000 2.372 400 E HA 0.283 4.633 4.350 0.000 0.000 0.201 400 E C 0.426 177.029 176.600 0.004 0.000 0.938 400 E CA 0.702 57.092 56.400 -0.016 0.000 0.944 400 E CB 0.369 30.066 29.700 -0.004 0.000 0.937 400 E HN 0.643 nan 8.360 nan 0.000 0.495 401 I N -0.140 120.441 120.570 0.017 0.000 2.722 401 I HA 0.485 4.655 4.170 0.000 0.000 0.292 401 I C -1.899 174.242 176.117 0.041 0.000 1.267 401 I CA -1.011 60.312 61.300 0.038 0.000 1.036 401 I CB 2.128 40.152 38.000 0.041 0.000 1.281 401 I HN 0.098 nan 8.210 nan 0.000 0.423 402 I N 7.191 127.798 120.570 0.061 0.000 2.406 402 I HA 0.434 4.604 4.170 0.000 0.000 0.290 402 I C 0.820 176.985 176.117 0.080 0.000 0.999 402 I CA -0.546 60.792 61.300 0.063 0.000 1.124 402 I CB 1.915 39.958 38.000 0.071 0.000 1.289 402 I HN 0.604 nan 8.210 nan 0.000 0.441 403 R N 3.674 124.215 120.500 0.067 0.000 2.173 403 R HA 0.136 4.476 4.340 0.000 0.000 0.208 403 R C 1.261 177.604 176.300 0.072 0.000 1.035 403 R CA 0.553 56.693 56.100 0.067 0.000 1.004 403 R CB 0.098 30.430 30.300 0.053 0.000 0.917 403 R HN 0.979 nan 8.270 nan 0.000 0.462 404 G N 2.105 110.958 108.800 0.088 0.000 2.356 404 G HA2 -0.330 3.630 3.960 0.000 0.000 0.296 404 G HA3 -0.330 3.630 3.960 0.000 0.000 0.296 404 G C 0.622 175.569 174.900 0.078 0.000 1.022 404 G CA 0.642 45.802 45.100 0.099 0.000 0.961 404 G HN 0.358 nan 8.290 nan 0.000 0.510 405 R N -1.051 119.494 120.500 0.075 0.000 2.148 405 R HA 0.074 4.414 4.340 0.000 0.000 0.223 405 R C 1.258 177.604 176.300 0.077 0.000 1.088 405 R CA 1.391 57.527 56.100 0.061 0.000 0.985 405 R CB 0.221 30.551 30.300 0.050 0.000 0.880 405 R HN 0.386 nan 8.270 nan 0.000 0.451 406 T N 0.401 115.028 114.554 0.123 0.000 2.916 406 T HA 0.406 4.756 4.350 0.000 0.000 0.298 406 T C -1.404 173.499 174.700 0.338 0.000 1.031 406 T CA -0.747 61.458 62.100 0.176 0.000 0.993 406 T CB 1.409 70.361 68.868 0.140 0.000 1.045 406 T HN -0.082 nan 8.240 nan 0.000 0.454 407 K N 2.602 123.159 120.400 0.262 0.000 2.385 407 K HA 0.412 4.732 4.320 0.000 0.000 0.248 407 K C -0.649 175.778 176.600 -0.288 0.000 0.955 407 K CA -0.979 55.358 56.287 0.084 0.000 0.816 407 K CB 2.173 34.653 32.500 -0.034 0.000 1.250 407 K HN 0.529 nan 8.250 nan 0.000 0.434 408 Q N 2.552 121.808 119.800 -0.907 0.000 2.296 408 Q HA -0.007 4.333 4.340 0.000 0.000 0.262 408 Q C -0.604 175.291 176.000 -0.176 0.000 0.981 408 Q CA 0.353 55.641 55.803 -0.858 0.000 0.905 408 Q CB 0.249 28.394 28.738 -0.988 0.000 1.186 408 Q HN 0.648 nan 8.270 nan 0.000 0.399 409 H N 2.403 121.411 119.070 -0.103 0.000 2.861 409 H HA -0.226 4.330 4.556 0.000 0.000 0.289 409 H C 0.892 176.184 175.328 -0.060 0.000 1.176 409 H CA 1.084 57.122 56.048 -0.018 0.000 1.146 409 H CB -1.564 28.242 29.762 0.073 0.000 1.330 409 H HN 1.076 nan 8.280 nan 0.000 0.379 410 G N 0.037 108.834 108.800 -0.005 0.000 2.180 410 G HA2 -0.405 3.555 3.960 0.000 0.000 0.263 410 G HA3 -0.405 3.555 3.960 0.000 0.000 0.263 410 G C 0.727 175.550 174.900 -0.129 0.000 0.989 410 G CA 1.463 46.538 45.100 -0.042 0.000 0.692 410 G HN 0.640 nan 8.290 nan 0.000 0.526 411 Q N -1.870 117.797 119.800 -0.223 0.000 2.427 411 Q HA 0.403 4.743 4.340 0.000 0.000 0.249 411 Q C -0.023 175.593 176.000 -0.640 0.000 0.783 411 Q CA -0.208 55.289 55.803 -0.509 0.000 0.978 411 Q CB 0.714 28.982 28.738 -0.784 0.000 1.273 411 Q HN 0.391 nan 8.270 nan 0.000 0.524 412 F N 1.077 120.937 119.950 -0.150 0.000 2.443 412 F HA 0.300 4.827 4.527 0.000 0.000 0.335 412 F C 1.090 176.794 175.800 -0.160 0.000 1.104 412 F CA -0.346 57.557 58.000 -0.161 0.000 1.013 412 F CB 1.977 40.878 39.000 -0.166 0.000 1.136 412 F HN 0.052 nan 8.300 nan 0.000 0.470 413 S N 1.710 117.481 115.700 0.117 0.000 2.514 413 S HA 0.292 4.762 4.470 0.000 0.000 0.223 413 S C -0.228 174.470 174.600 0.162 0.000 1.046 413 S CA -0.070 58.225 58.200 0.158 0.000 0.914 413 S CB 0.269 63.547 63.200 0.130 0.000 0.807 413 S HN 0.440 nan 8.310 nan 0.000 0.497 414 L N 1.425 122.724 121.223 0.126 0.000 2.410 414 L HA 0.857 5.197 4.340 0.000 0.000 0.270 414 L C -1.291 175.584 176.870 0.008 0.000 0.983 414 L CA -0.715 54.166 54.840 0.069 0.000 0.822 414 L CB 1.714 43.830 42.059 0.095 0.000 1.285 414 L HN 0.242 nan 8.230 nan 0.000 0.409 415 A N 4.594 127.387 122.820 -0.045 0.000 2.429 415 A HA 0.763 5.083 4.320 0.000 0.000 0.289 415 A C -1.863 175.664 177.584 -0.095 0.000 1.043 415 A CA -0.479 51.491 52.037 -0.112 0.000 0.722 415 A CB 1.582 20.480 19.000 -0.170 0.000 1.243 415 A HN 0.559 nan 8.150 nan 0.000 0.415 416 V N 2.217 122.074 119.914 -0.096 0.000 2.482 416 V HA 0.612 4.732 4.120 0.000 0.000 0.295 416 V C -0.647 175.408 176.094 -0.064 0.000 1.026 416 V CA -0.624 61.630 62.300 -0.076 0.000 0.856 416 V CB 1.455 33.236 31.823 -0.070 0.000 1.001 416 V HN 0.712 nan 8.190 nan 0.000 0.424 417 V N 2.771 122.662 119.914 -0.037 0.000 2.447 417 V HA 0.445 4.565 4.120 0.000 0.000 0.292 417 V C 0.441 176.539 176.094 0.007 0.000 1.021 417 V CA -0.503 61.781 62.300 -0.027 0.000 0.850 417 V CB 1.398 33.200 31.823 -0.035 0.000 1.005 417 V HN 1.018 nan 8.190 nan 0.000 0.426 418 S N 3.950 119.653 115.700 0.004 0.000 3.711 418 S HA -0.123 4.347 4.470 0.000 0.000 0.374 418 S C -0.177 174.449 174.600 0.044 0.000 0.969 418 S CA 0.333 58.545 58.200 0.020 0.000 1.198 418 S CB -0.946 62.266 63.200 0.020 0.000 0.903 418 S HN 0.482 nan 8.310 nan 0.000 0.493 419 L N 0.879 122.129 121.223 0.046 0.000 2.416 419 L HA 0.548 4.888 4.340 0.000 0.000 0.263 419 L C 1.413 178.327 176.870 0.073 0.000 1.065 419 L CA -0.360 54.529 54.840 0.082 0.000 0.798 419 L CB 0.422 42.527 42.059 0.077 0.000 1.267 419 L HN 0.213 nan 8.230 nan 0.000 0.467 420 N N 0.027 118.789 118.700 0.103 0.000 2.370 420 N HA 0.111 4.851 4.740 0.000 0.000 0.198 420 N C 0.015 175.580 175.510 0.090 0.000 1.156 420 N CA -0.065 53.035 53.050 0.084 0.000 0.839 420 N CB -0.360 38.172 38.487 0.076 0.000 0.989 420 N HN 0.505 nan 8.380 nan 0.000 0.468 421 I N -2.404 118.219 120.570 0.087 0.000 2.779 421 I HA 0.186 4.356 4.170 0.000 0.000 0.285 421 I C 1.113 177.282 176.117 0.086 0.000 1.134 421 I CA -0.231 61.121 61.300 0.086 0.000 1.398 421 I CB 1.092 39.115 38.000 0.037 0.000 1.404 421 I HN -0.051 nan 8.210 nan 0.000 0.587 422 T N -0.249 114.372 114.554 0.111 0.000 2.990 422 T HA 0.226 4.576 4.350 0.000 0.000 0.250 422 T C 0.588 175.427 174.700 0.232 0.000 1.041 422 T CA 0.319 62.502 62.100 0.139 0.000 1.010 422 T CB -0.219 68.730 68.868 0.135 0.000 1.003 422 T HN 0.881 nan 8.240 nan 0.000 0.499 423 S N -0.464 115.358 115.700 0.204 0.000 2.579 423 S HA 0.626 5.096 4.470 0.000 0.000 0.272 423 S C 0.332 175.032 174.600 0.167 0.000 1.141 423 S CA -0.984 57.361 58.200 0.242 0.000 0.843 423 S CB 1.276 64.567 63.200 0.152 0.000 1.122 423 S HN 0.066 nan 8.310 nan 0.000 0.468 424 L N 1.346 122.704 121.223 0.224 0.000 2.095 424 L HA 0.281 4.621 4.340 0.000 0.000 0.204 424 L C 2.113 179.059 176.870 0.128 0.000 1.080 424 L CA 1.015 55.977 54.840 0.203 0.000 0.759 424 L CB -0.929 41.355 42.059 0.376 0.000 0.914 424 L HN 1.248 nan 8.230 nan 0.000 0.439 425 G N 0.490 109.389 108.800 0.164 0.000 2.160 425 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 425 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 425 G C 0.282 175.085 174.900 -0.163 0.000 1.008 425 G CA 0.036 45.159 45.100 0.039 0.000 0.724 425 G HN 0.282 nan 8.290 nan 0.000 0.514 426 L N -0.021 120.919 121.223 -0.472 0.000 2.648 426 L HA 0.451 4.791 4.340 0.000 0.000 0.238 426 L C 2.344 178.334 176.870 -1.468 0.000 1.316 426 L CA 0.095 54.425 54.840 -0.849 0.000 1.241 426 L CB -0.429 41.101 42.059 -0.882 0.000 1.499 426 L HN 0.315 nan 8.230 nan 0.000 0.411 427 R N 0.121 120.130 120.500 -0.817 0.000 2.096 427 R HA -0.110 4.230 4.340 0.000 0.000 0.235 427 R C 1.950 178.016 176.300 -0.391 0.000 1.127 427 R CA 2.107 57.855 56.100 -0.585 0.000 0.968 427 R CB -1.062 29.125 30.300 -0.188 0.000 0.861 427 R HN 0.480 nan 8.270 nan 0.000 0.440 428 S N -0.148 115.364 115.700 -0.313 0.000 2.558 428 S HA 0.170 4.640 4.470 0.000 0.000 0.217 428 S C 0.366 174.870 174.600 -0.159 0.000 0.975 428 S CA -0.336 57.762 58.200 -0.169 0.000 0.912 428 S CB -0.089 63.047 63.200 -0.107 0.000 0.776 428 S HN 0.380 nan 8.310 nan 0.000 0.526 429 L N 2.819 123.871 121.223 -0.286 0.000 2.485 429 L HA 0.309 4.649 4.340 0.000 0.000 0.279 429 L C 0.899 177.761 176.870 -0.013 0.000 1.124 429 L CA 0.396 55.135 54.840 -0.168 0.000 0.888 429 L CB -0.042 41.855 42.059 -0.271 0.000 1.217 429 L HN 0.064 nan 8.230 nan 0.000 0.464 430 K N 3.985 124.394 120.400 0.014 0.000 2.374 430 K HA 0.333 4.653 4.320 0.000 0.000 0.202 430 K C 0.366 176.997 176.600 0.053 0.000 1.040 430 K CA 0.539 56.851 56.287 0.041 0.000 1.085 430 K CB 0.132 32.647 32.500 0.025 0.000 0.873 430 K HN 0.718 nan 8.250 nan 0.000 0.539 431 E N -0.418 119.825 120.200 0.071 0.000 2.451 431 E HA 0.423 4.773 4.350 0.000 0.000 0.295 431 E C -1.892 174.794 176.600 0.144 0.000 0.966 431 E CA -0.508 55.953 56.400 0.101 0.000 0.808 431 E CB 1.461 31.210 29.700 0.082 0.000 1.242 431 E HN 0.184 nan 8.360 nan 0.000 0.412 432 I N 4.404 125.106 120.570 0.221 0.000 2.464 432 I HA 0.154 4.324 4.170 0.000 0.000 0.277 432 I C 0.875 177.146 176.117 0.256 0.000 1.040 432 I CA -0.243 61.214 61.300 0.262 0.000 1.153 432 I CB 1.552 39.789 38.000 0.395 0.000 1.274 432 I HN 0.505 nan 8.210 nan 0.000 0.469 433 S N 2.691 118.486 115.700 0.158 0.000 2.382 433 S HA -0.095 4.375 4.470 0.000 0.000 0.228 433 S C 0.463 175.112 174.600 0.082 0.000 1.027 433 S CA 1.041 59.311 58.200 0.118 0.000 0.991 433 S CB -0.157 63.092 63.200 0.081 0.000 0.823 433 S HN 0.733 nan 8.310 nan 0.000 0.469 434 D N -1.849 118.586 120.400 0.058 0.000 2.663 434 D HA 0.501 5.141 4.640 0.000 0.000 0.233 434 D C -0.481 175.804 176.300 -0.025 0.000 1.240 434 D CA 0.892 54.886 54.000 -0.010 0.000 0.774 434 D CB 1.427 42.226 40.800 -0.002 0.000 1.443 434 D HN 0.357 nan 8.370 nan 0.000 0.441 435 G N 1.697 110.436 108.800 -0.101 0.000 2.719 435 G HA2 0.050 4.010 3.960 0.000 0.000 0.686 435 G HA3 0.050 4.010 3.960 0.000 0.000 0.686 435 G C -0.966 173.835 174.900 -0.165 0.000 1.201 435 G CA -0.583 44.444 45.100 -0.121 0.000 0.768 435 G HN 0.488 nan 8.290 nan 0.000 0.629 436 D N -0.903 119.374 120.400 -0.204 0.000 2.354 436 D HA 0.544 5.184 4.640 0.000 0.000 0.247 436 D C 0.505 176.881 176.300 0.126 0.000 1.138 436 D CA -0.084 53.838 54.000 -0.130 0.000 0.958 436 D CB 1.699 42.359 40.800 -0.234 0.000 1.144 436 D HN 0.460 nan 8.370 nan 0.000 0.458 437 V N 2.081 122.055 119.914 0.100 0.000 2.384 437 V HA 0.381 4.501 4.120 0.000 0.000 0.287 437 V C 0.036 176.116 176.094 -0.023 0.000 1.020 437 V CA -0.754 61.570 62.300 0.040 0.000 0.850 437 V CB 1.443 33.193 31.823 -0.122 0.000 0.987 437 V HN 0.385 nan 8.190 nan 0.000 0.436 438 I N 6.292 126.813 120.570 -0.082 0.000 2.436 438 I HA 0.606 4.776 4.170 0.000 0.000 0.289 438 I C -1.144 174.858 176.117 -0.191 0.000 1.010 438 I CA -0.648 60.529 61.300 -0.205 0.000 1.098 438 I CB 1.301 39.025 38.000 -0.460 0.000 1.266 438 I HN 0.563 nan 8.210 nan 0.000 0.434 439 I N 6.941 127.413 120.570 -0.163 0.000 2.411 439 I HA 0.334 4.504 4.170 0.000 0.000 0.284 439 I C -0.492 175.570 176.117 -0.091 0.000 1.012 439 I CA -0.190 61.044 61.300 -0.110 0.000 1.119 439 I CB 1.789 39.742 38.000 -0.079 0.000 1.261 439 I HN 0.465 nan 8.210 nan 0.000 0.448 440 S N 4.093 119.744 115.700 -0.082 0.000 2.571 440 S HA 0.648 5.118 4.470 0.000 0.000 0.284 440 S C 0.525 175.098 174.600 -0.044 0.000 1.128 440 S CA 0.214 58.370 58.200 -0.072 0.000 0.970 440 S CB 1.497 64.637 63.200 -0.099 0.000 1.039 440 S HN 1.090 nan 8.310 nan 0.000 0.485 441 G N 3.848 112.628 108.800 -0.032 0.000 2.198 441 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 441 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 441 G C -0.254 174.642 174.900 -0.007 0.000 1.025 441 G CA 0.067 45.155 45.100 -0.019 0.000 0.769 441 G HN 0.759 nan 8.290 nan 0.000 0.507 442 N N 0.852 119.549 118.700 -0.005 0.000 2.719 442 N HA 0.175 4.915 4.740 0.000 0.000 0.243 442 N C 1.618 177.135 175.510 0.010 0.000 1.104 442 N CA 0.401 53.456 53.050 0.008 0.000 0.981 442 N CB 0.861 39.354 38.487 0.011 0.000 1.290 442 N HN 0.765 nan 8.380 nan 0.000 0.513 443 K N 0.870 121.276 120.400 0.010 0.000 2.362 443 K HA -0.073 4.247 4.320 0.000 0.000 0.200 443 K C 0.225 176.829 176.600 0.007 0.000 1.046 443 K CA 1.151 57.441 56.287 0.006 0.000 0.952 443 K CB 0.007 32.510 32.500 0.005 0.000 0.753 443 K HN 0.277 nan 8.250 nan 0.000 0.466 444 N N 0.389 119.100 118.700 0.017 0.000 2.205 444 N HA 0.083 4.823 4.740 0.000 0.000 0.201 444 N C -0.866 174.660 175.510 0.026 0.000 1.128 444 N CA -0.477 52.585 53.050 0.020 0.000 0.867 444 N CB 0.459 38.965 38.487 0.032 0.000 0.996 444 N HN 0.013 nan 8.380 nan 0.000 0.503 445 L N 1.562 122.802 121.223 0.028 0.000 2.418 445 L HA 0.212 4.552 4.340 0.000 0.000 0.274 445 L C -0.377 176.502 176.870 0.015 0.000 1.135 445 L CA -0.129 54.740 54.840 0.049 0.000 0.870 445 L CB -0.219 41.872 42.059 0.053 0.000 1.154 445 L HN 0.126 nan 8.230 nan 0.000 0.462 446 c N 3.536 122.144 118.600 0.014 0.000 2.668 446 c HA 0.543 5.113 4.570 0.000 0.000 0.355 446 c C 0.563 174.631 174.090 -0.037 0.000 1.277 446 c CA -0.223 55.993 56.329 -0.189 0.000 1.787 446 c CB 1.083 43.254 42.510 -0.566 0.000 2.233 446 c HN 0.982 nan 8.230 nan 0.000 0.495 447 Y N -1.201 119.106 120.300 0.013 0.000 3.021 447 Y HA -0.372 4.178 4.550 0.000 0.000 0.469 447 Y C 2.066 177.946 175.900 -0.034 0.000 1.266 447 Y CA 1.363 59.453 58.100 -0.016 0.000 2.486 447 Y CB -2.241 36.212 38.460 -0.011 0.000 0.892 447 Y HN 0.730 nan 8.280 nan 0.000 0.506 448 A N 0.347 123.267 122.820 0.166 0.000 2.009 448 A HA -0.345 3.975 4.320 0.000 0.000 0.222 448 A C 1.772 179.478 177.584 0.203 0.000 1.175 448 A CA 2.610 54.759 52.037 0.187 0.000 0.651 448 A CB -0.841 18.294 19.000 0.225 0.000 0.815 448 A HN 0.735 nan 8.150 nan 0.000 0.459 449 N N -1.353 117.420 118.700 0.122 0.000 2.467 449 N HA -0.048 4.692 4.740 0.000 0.000 0.184 449 N C 1.458 177.000 175.510 0.053 0.000 1.106 449 N CA 1.136 54.259 53.050 0.121 0.000 0.892 449 N CB -0.062 38.460 38.487 0.059 0.000 0.969 449 N HN 0.615 nan 8.380 nan 0.000 0.454 450 T N -2.363 112.176 114.554 -0.025 0.000 3.100 450 T HA 0.198 4.548 4.350 0.000 0.000 0.253 450 T C 0.591 175.169 174.700 -0.204 0.000 1.118 450 T CA 0.045 62.093 62.100 -0.087 0.000 1.058 450 T CB -0.053 68.776 68.868 -0.064 0.000 0.953 450 T HN -0.017 nan 8.240 nan 0.000 0.515 451 I N 2.557 122.922 120.570 -0.341 0.000 2.428 451 I HA 0.309 4.479 4.170 0.000 0.000 0.296 451 I C 0.060 175.870 176.117 -0.511 0.000 0.985 451 I CA -0.959 59.966 61.300 -0.626 0.000 1.260 451 I CB 1.275 38.542 38.000 -1.222 0.000 1.389 451 I HN 0.049 nan 8.210 nan 0.000 0.484 452 N N 5.313 123.767 118.700 -0.410 0.000 2.448 452 N HA 0.048 4.788 4.740 0.000 0.000 0.250 452 N C 0.267 175.576 175.510 -0.335 0.000 1.136 452 N CA -0.015 52.883 53.050 -0.254 0.000 0.953 452 N CB 0.251 38.639 38.487 -0.164 0.000 1.251 452 N HN 0.439 nan 8.380 nan 0.000 0.502 453 W N 2.657 123.795 121.300 -0.270 0.000 2.425 453 W HA -0.054 4.606 4.660 0.000 0.000 0.277 453 W C 2.318 178.283 176.519 -0.923 0.000 1.231 453 W CA 1.363 58.415 57.345 -0.488 0.000 1.248 453 W CB -0.253 28.998 29.460 -0.349 0.000 1.117 453 W HN 0.592 nan 8.180 nan 0.000 0.568 454 K N 1.092 121.286 120.400 -0.344 0.000 2.097 454 K HA -0.147 4.173 4.320 0.000 0.000 0.206 454 K C 1.819 178.308 176.600 -0.184 0.000 1.049 454 K CA 2.283 58.426 56.287 -0.239 0.000 0.933 454 K CB -1.588 30.943 32.500 0.051 0.000 0.717 454 K HN 0.273 nan 8.250 nan 0.000 0.442 455 K N 0.820 121.122 120.400 -0.163 0.000 2.442 455 K HA 0.203 4.523 4.320 0.000 0.000 0.198 455 K C 2.114 178.659 176.600 -0.091 0.000 1.044 455 K CA 1.361 57.592 56.287 -0.093 0.000 0.948 455 K CB -0.662 31.784 32.500 -0.090 0.000 0.762 455 K HN 0.493 nan 8.250 nan 0.000 0.472 456 L N -0.539 120.565 121.223 -0.197 0.000 2.446 456 L HA 0.252 4.592 4.340 0.000 0.000 0.219 456 L C 0.118 177.047 176.870 0.099 0.000 1.116 456 L CA -0.355 54.437 54.840 -0.080 0.000 0.844 456 L CB -0.007 41.998 42.059 -0.089 0.000 0.970 456 L HN 0.217 nan 8.230 nan 0.000 0.457 457 F N -0.216 119.800 119.950 0.111 0.000 2.382 457 F HA 0.445 4.972 4.527 0.000 0.000 0.331 457 F C 1.226 177.065 175.800 0.064 0.000 1.121 457 F CA -1.341 56.715 58.000 0.094 0.000 1.183 457 F CB 0.739 39.793 39.000 0.091 0.000 1.207 457 F HN -0.243 nan 8.300 nan 0.000 0.555 458 G N 0.175 109.134 108.800 0.264 0.000 4.424 458 G HA2 0.357 4.317 3.960 0.000 0.000 0.287 458 G HA3 0.357 4.317 3.960 0.000 0.000 0.287 458 G C -0.710 174.238 174.900 0.080 0.000 1.023 458 G CA -0.205 44.980 45.100 0.141 0.000 0.790 458 G HN 0.589 nan 8.290 nan 0.000 0.468 459 T N -0.173 114.413 114.554 0.054 0.000 3.172 459 T HA 0.279 4.630 4.350 0.000 0.000 0.320 459 T C 1.211 175.898 174.700 -0.022 0.000 1.085 459 T CA 0.172 62.272 62.100 -0.000 0.000 1.052 459 T CB 1.623 70.469 68.868 -0.036 0.000 1.107 459 T HN 0.215 nan 8.240 nan 0.000 0.458 460 S N 1.795 117.491 115.700 -0.007 0.000 2.440 460 S HA -0.063 4.407 4.470 0.000 0.000 0.240 460 S C 1.698 176.285 174.600 -0.021 0.000 1.014 460 S CA 1.425 59.627 58.200 0.003 0.000 0.980 460 S CB -0.291 62.912 63.200 0.005 0.000 0.775 460 S HN 0.964 nan 8.310 nan 0.000 0.499 461 G N 0.165 108.923 108.800 -0.071 0.000 3.690 461 G HA2 0.326 4.286 3.960 0.000 0.000 0.283 461 G HA3 0.326 4.286 3.960 0.000 0.000 0.283 461 G C -0.065 174.725 174.900 -0.184 0.000 1.057 461 G CA -0.574 44.468 45.100 -0.097 0.000 0.821 461 G HN 0.518 nan 8.290 nan 0.000 0.526 462 Q N 0.616 120.228 119.800 -0.314 0.000 2.364 462 Q HA 0.405 4.745 4.340 0.000 0.000 0.267 462 Q C -0.283 175.404 176.000 -0.521 0.000 0.999 462 Q CA 0.670 56.106 55.803 -0.612 0.000 0.886 462 Q CB 0.942 28.934 28.738 -1.244 0.000 1.243 462 Q HN 0.140 nan 8.270 nan 0.000 0.415 463 K N 0.681 120.853 120.400 -0.380 0.000 2.477 463 K HA 0.420 4.740 4.320 0.000 0.000 0.255 463 K C -1.129 175.459 176.600 -0.020 0.000 0.952 463 K CA -0.684 55.547 56.287 -0.094 0.000 0.826 463 K CB 2.190 34.653 32.500 -0.061 0.000 1.331 463 K HN 0.674 nan 8.250 nan 0.000 0.437 464 T N -0.713 113.857 114.554 0.027 0.000 2.786 464 T HA 0.425 4.775 4.350 0.000 0.000 0.283 464 T C -0.605 173.999 174.700 -0.161 0.000 0.992 464 T CA -0.942 61.064 62.100 -0.156 0.000 0.954 464 T CB 0.838 69.359 68.868 -0.578 0.000 0.934 464 T HN 0.330 nan 8.240 nan 0.000 0.440 465 K N 3.443 123.768 120.400 -0.125 0.000 2.183 465 K HA 0.542 4.862 4.320 0.000 0.000 0.274 465 K C -0.598 175.919 176.600 -0.138 0.000 1.009 465 K CA -0.661 55.566 56.287 -0.099 0.000 0.888 465 K CB 1.376 33.849 32.500 -0.045 0.000 1.078 465 K HN 0.641 nan 8.250 nan 0.000 0.459 466 I N 6.140 126.646 120.570 -0.106 0.000 2.464 466 I HA 0.299 4.469 4.170 0.000 0.000 0.277 466 I C -0.467 175.618 176.117 -0.054 0.000 1.040 466 I CA -0.692 60.557 61.300 -0.085 0.000 1.153 466 I CB 0.607 38.568 38.000 -0.066 0.000 1.274 466 I HN 0.485 nan 8.210 nan 0.000 0.469 467 I N 1.377 121.914 120.570 -0.055 0.000 2.545 467 I HA 0.563 4.733 4.170 0.000 0.000 0.292 467 I C 0.591 176.686 176.117 -0.036 0.000 1.040 467 I CA -0.618 60.656 61.300 -0.044 0.000 1.068 467 I CB 2.055 40.026 38.000 -0.049 0.000 1.251 467 I HN 0.471 nan 8.210 nan 0.000 0.424 468 S N 2.234 117.917 115.700 -0.028 0.000 3.587 468 S HA -0.180 4.290 4.470 0.000 0.000 0.337 468 S C 0.169 174.758 174.600 -0.018 0.000 1.119 468 S CA 0.791 58.977 58.200 -0.022 0.000 0.976 468 S CB -2.280 60.906 63.200 -0.024 0.000 0.922 468 S HN 0.882 nan 8.310 nan 0.000 0.503 469 N N 0.960 119.650 118.700 -0.017 0.000 2.495 469 N HA 0.352 5.092 4.740 0.000 0.000 0.294 469 N C 0.527 176.029 175.510 -0.014 0.000 1.276 469 N CA -0.774 52.269 53.050 -0.011 0.000 0.973 469 N CB 0.386 38.870 38.487 -0.005 0.000 1.143 469 N HN 0.345 nan 8.380 nan 0.000 0.589 470 R N -0.328 120.164 120.500 -0.015 0.000 2.590 470 R HA 0.214 4.554 4.340 0.000 0.000 0.274 470 R C 0.551 176.832 176.300 -0.031 0.000 1.061 470 R CA -0.109 55.977 56.100 -0.024 0.000 1.081 470 R CB 0.020 30.301 30.300 -0.031 0.000 0.984 470 R HN 0.639 nan 8.270 nan 0.000 0.448 471 G N 1.162 109.943 108.800 -0.031 0.000 2.527 471 G HA2 0.185 4.145 3.960 0.000 0.000 0.248 471 G HA3 0.185 4.145 3.960 0.000 0.000 0.248 471 G C 0.916 175.790 174.900 -0.044 0.000 1.231 471 G CA 0.128 45.209 45.100 -0.031 0.000 0.838 471 G HN 0.880 nan 8.290 nan 0.000 0.570 472 E N 1.328 121.504 120.200 -0.040 0.000 2.171 472 E HA -0.252 4.098 4.350 0.000 0.000 0.197 472 E C 2.128 178.699 176.600 -0.048 0.000 0.997 472 E CA 1.871 58.242 56.400 -0.048 0.000 0.810 472 E CB -0.831 28.848 29.700 -0.035 0.000 0.738 472 E HN 0.755 nan 8.360 nan 0.000 0.467 473 N N 1.407 120.085 118.700 -0.037 0.000 2.002 473 N HA -0.234 4.506 4.740 0.000 0.000 0.199 473 N C 2.183 177.670 175.510 -0.038 0.000 1.060 473 N CA 2.614 55.645 53.050 -0.032 0.000 0.867 473 N CB -0.972 37.500 38.487 -0.024 0.000 1.069 473 N HN 0.492 nan 8.380 nan 0.000 0.430 474 S N 0.705 116.381 115.700 -0.039 0.000 2.382 474 S HA -0.068 4.402 4.470 0.000 0.000 0.228 474 S C 2.549 177.115 174.600 -0.057 0.000 1.027 474 S CA 1.178 59.354 58.200 -0.040 0.000 0.991 474 S CB -0.871 62.309 63.200 -0.034 0.000 0.823 474 S HN 0.517 nan 8.310 nan 0.000 0.469 475 c N 2.294 120.843 118.600 -0.084 0.000 2.446 475 c HA 0.052 4.622 4.570 0.000 0.000 0.277 475 c C 3.373 177.397 174.090 -0.110 0.000 1.275 475 c CA 1.124 57.373 56.329 -0.134 0.000 1.727 475 c CB -1.408 40.973 42.510 -0.215 0.000 2.010 475 c HN 0.827 nan 8.230 nan 0.000 0.486 476 K N 0.859 121.211 120.400 -0.081 0.000 2.009 476 K HA 0.010 4.330 4.320 0.000 0.000 0.210 476 K C 2.123 178.700 176.600 -0.038 0.000 1.049 476 K CA 1.927 58.181 56.287 -0.055 0.000 0.929 476 K CB -1.303 31.172 32.500 -0.043 0.000 0.714 476 K HN 0.595 nan 8.250 nan 0.000 0.440 477 A N 0.735 123.535 122.820 -0.033 0.000 2.121 477 A HA -0.011 4.309 4.320 0.000 0.000 0.218 477 A C 2.172 179.745 177.584 -0.018 0.000 1.154 477 A CA 1.899 53.922 52.037 -0.022 0.000 0.679 477 A CB -0.572 18.416 19.000 -0.020 0.000 0.795 477 A HN 0.499 nan 8.150 nan 0.000 0.458 478 T N -0.927 113.613 114.554 -0.024 0.000 3.122 478 T HA 0.379 4.729 4.350 0.000 0.000 0.250 478 T C 1.339 176.038 174.700 -0.002 0.000 1.067 478 T CA 0.664 62.756 62.100 -0.014 0.000 0.966 478 T CB 0.090 68.947 68.868 -0.019 0.000 1.002 478 T HN 1.278 nan 8.240 nan 0.000 0.542 479 G N 2.443 111.240 108.800 -0.005 0.000 2.168 479 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 479 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 479 G C 0.163 175.086 174.900 0.037 0.000 0.997 479 G CA -0.167 44.943 45.100 0.015 0.000 0.708 479 G HN 0.588 nan 8.290 nan 0.000 0.520 480 Q N -0.047 119.743 119.800 -0.017 0.000 3.150 480 Q HA 0.546 4.886 4.340 0.000 0.000 0.297 480 Q C 0.083 175.941 176.000 -0.236 0.000 1.382 480 Q CA -0.076 55.688 55.803 -0.065 0.000 1.059 480 Q CB 1.166 29.803 28.738 -0.168 0.000 1.559 480 Q HN 0.330 nan 8.270 nan 0.000 0.548 481 V N -0.409 119.542 119.914 0.063 0.000 3.164 481 V HA 0.346 4.466 4.120 0.000 0.000 0.313 481 V C -0.421 175.867 176.094 0.325 0.000 1.188 481 V CA -0.876 61.488 62.300 0.106 0.000 1.058 481 V CB 2.300 34.136 31.823 0.021 0.000 1.110 481 V HN 0.593 nan 8.190 nan 0.000 0.453 482 c N 2.511 121.246 118.600 0.226 0.000 2.657 482 c HA 0.208 4.778 4.570 0.000 0.000 0.420 482 c C 0.758 174.924 174.090 0.127 0.000 1.323 482 c CA -0.263 56.163 56.329 0.163 0.000 1.894 482 c CB -1.198 41.360 42.510 0.079 0.000 2.681 482 c HN 0.900 nan 8.230 nan 0.000 0.613 483 H N 1.514 120.607 119.070 0.037 0.000 2.913 483 H HA 0.032 4.588 4.556 0.000 0.000 0.365 483 H C 1.119 176.455 175.328 0.014 0.000 1.155 483 H CA 0.807 56.869 56.048 0.023 0.000 1.417 483 H CB 0.771 30.537 29.762 0.007 0.000 1.386 483 H HN 0.821 nan 8.280 nan 0.000 0.614 484 A N 4.994 127.454 122.820 -0.599 0.000 2.125 484 A HA -0.089 4.231 4.320 0.000 0.000 0.219 484 A C 2.316 179.829 177.584 -0.119 0.000 1.156 484 A CA 0.770 52.607 52.037 -0.334 0.000 0.671 484 A CB -0.253 18.527 19.000 -0.366 0.000 0.794 484 A HN 0.718 nan 8.150 nan 0.000 0.459 485 L N -0.508 120.778 121.223 0.105 0.000 2.627 485 L HA 0.069 4.409 4.340 0.000 0.000 0.232 485 L C -0.103 176.838 176.870 0.118 0.000 1.150 485 L CA -0.543 54.413 54.840 0.194 0.000 0.917 485 L CB -0.236 42.010 42.059 0.313 0.000 1.104 485 L HN 0.340 nan 8.230 nan 0.000 0.445 486 c N -0.571 118.079 118.600 0.082 0.000 2.365 486 c HA 0.473 5.043 4.570 0.000 0.000 0.349 486 c C 1.041 175.138 174.090 0.011 0.000 1.191 486 c CA -0.830 55.526 56.329 0.044 0.000 2.114 486 c CB 1.615 44.151 42.510 0.044 0.000 2.367 486 c HN 0.489 nan 8.230 nan 0.000 0.530 487 S N 1.881 117.579 115.700 -0.003 0.000 2.646 487 S HA 0.369 4.839 4.470 0.000 0.000 0.276 487 S C -1.961 172.620 174.600 -0.031 0.000 1.222 487 S CA -0.766 57.424 58.200 -0.016 0.000 1.014 487 S CB 0.809 63.999 63.200 -0.017 0.000 0.991 487 S HN 0.587 nan 8.310 nan 0.000 0.533 488 P HA 0.074 nan 4.420 nan 0.000 0.234 488 P C 1.394 178.654 177.300 -0.066 0.000 1.162 488 P CA 1.483 64.556 63.100 -0.043 0.000 0.759 488 P CB -0.416 31.264 31.700 -0.034 0.000 0.813 489 E N 0.249 120.405 120.200 -0.074 0.000 2.110 489 E HA 0.195 4.545 4.350 0.000 0.000 0.193 489 E C 1.219 177.717 176.600 -0.170 0.000 0.988 489 E CA 1.280 57.616 56.400 -0.107 0.000 0.804 489 E CB -0.978 28.669 29.700 -0.089 0.000 0.745 489 E HN 0.405 nan 8.360 nan 0.000 0.458 490 G N -2.511 106.193 108.800 -0.160 0.000 2.353 490 G HA2 0.321 4.281 3.960 0.000 0.000 0.424 490 G HA3 0.321 4.281 3.960 0.000 0.000 0.424 490 G C -0.173 174.589 174.900 -0.230 0.000 1.320 490 G CA -0.088 44.879 45.100 -0.223 0.000 0.995 490 G HN 1.503 nan 8.290 nan 0.000 0.580 491 c N -3.220 115.217 118.600 -0.272 0.000 2.994 491 c HA 0.840 5.410 4.570 0.000 0.000 0.304 491 c C 0.436 174.303 174.090 -0.371 0.000 1.273 491 c CA -1.006 55.179 56.329 -0.240 0.000 1.537 491 c CB 0.994 43.443 42.510 -0.101 0.000 2.001 491 c HN 1.000 nan 8.230 nan 0.000 0.471 492 W N 1.445 122.660 121.300 -0.142 0.000 3.278 492 W HA 0.524 5.184 4.660 0.000 0.000 0.308 492 W C 1.177 177.546 176.519 -0.250 0.000 1.253 492 W CA 0.786 58.050 57.345 -0.135 0.000 1.759 492 W CB 0.495 29.893 29.460 -0.103 0.000 1.093 492 W HN 1.291 nan 8.180 nan 0.000 0.648 493 G N -0.721 107.888 108.800 -0.319 0.000 2.427 493 G HA2 0.158 4.118 3.960 0.000 0.000 0.306 493 G HA3 0.158 4.118 3.960 0.000 0.000 0.306 493 G C -2.429 171.982 174.900 -0.815 0.000 1.280 493 G CA -0.458 44.190 45.100 -0.754 0.000 0.837 493 G HN -0.379 nan 8.290 nan 0.000 0.482 494 P HA 0.232 nan 4.420 nan 0.000 0.226 494 P C 0.819 178.076 177.300 -0.072 0.000 1.161 494 P CA 1.619 64.617 63.100 -0.170 0.000 0.804 494 P CB 0.102 31.806 31.700 0.007 0.000 0.829 495 E N 1.280 121.415 120.200 -0.109 0.000 2.349 495 E HA 0.197 4.547 4.350 0.000 0.000 0.262 495 E C -1.882 174.634 176.600 -0.141 0.000 1.088 495 E CA -1.763 54.563 56.400 -0.124 0.000 0.899 495 E CB -1.061 28.581 29.700 -0.096 0.000 1.044 495 E HN 0.072 nan 8.360 nan 0.000 0.420 496 P HA -0.234 nan 4.420 nan 0.000 0.216 496 P C 1.859 179.118 177.300 -0.069 0.000 1.154 496 P CA 2.754 65.753 63.100 -0.169 0.000 0.865 496 P CB 0.136 31.716 31.700 -0.201 0.000 0.789 497 R N 0.118 120.582 120.500 -0.060 0.000 2.189 497 R HA -0.114 4.226 4.340 0.000 0.000 0.223 497 R C 1.512 177.813 176.300 0.002 0.000 1.092 497 R CA 1.783 57.868 56.100 -0.025 0.000 0.989 497 R CB -2.042 28.243 30.300 -0.024 0.000 0.876 497 R HN 0.260 nan 8.270 nan 0.000 0.457 498 D N -1.011 119.389 120.400 -0.001 0.000 2.349 498 D HA 0.073 4.713 4.640 0.000 0.000 0.224 498 D C -0.021 176.347 176.300 0.113 0.000 1.029 498 D CA 0.018 54.049 54.000 0.052 0.000 0.879 498 D CB -0.663 40.128 40.800 -0.015 0.000 0.906 498 D HN 0.464 nan 8.370 nan 0.000 0.528 499 c N 0.833 119.470 118.600 0.063 0.000 2.350 499 c HA 0.392 4.962 4.570 0.000 0.000 0.348 499 c C 0.276 174.403 174.090 0.062 0.000 1.260 499 c CA -0.610 55.743 56.329 0.042 0.000 1.966 499 c CB 0.495 43.016 42.510 0.019 0.000 2.380 499 c HN -0.052 nan 8.230 nan 0.000 0.535 500 V N 7.519 127.448 119.914 0.025 0.000 2.322 500 V HA 0.476 4.596 4.120 0.000 0.000 0.258 500 V C 0.595 176.684 176.094 -0.007 0.000 1.074 500 V CA 0.838 63.150 62.300 0.021 0.000 0.909 500 V CB 0.068 31.870 31.823 -0.035 0.000 1.090 500 V HN 1.232 nan 8.190 nan 0.000 0.486 501 S N 1.356 117.060 115.700 0.007 0.000 3.463 501 S HA -0.155 4.315 4.470 0.000 0.000 0.228 501 S C 0.445 175.049 174.600 0.006 0.000 0.855 501 S CA -0.002 58.198 58.200 0.001 0.000 0.985 501 S CB -0.975 62.218 63.200 -0.011 0.000 0.665 501 S HN 0.893 nan 8.310 nan 0.000 0.499 502 C N 0.000 119.306 119.300 0.009 0.000 2.653 502 C HA 0.000 4.460 4.460 0.000 0.000 0.325 502 C CA 0.000 59.026 59.018 0.014 0.000 1.963 502 C CB 0.000 27.747 27.740 0.012 0.000 2.134 502 C HN 0.000 nan 8.230 nan 0.000 0.568