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 1zms_1_A DATA FIRST_RESID 313 DATA SEQUENCE NTGLLESQLS RHDQMLSVHD IRLADMDLRF QVLETASYNG VLIWKIRDYK DATA SEQUENCE RRKQEAVMGK TLSLYSQPFY TGYFGYKMCA RVYLNGDGMG KGTHLSLFFV DATA SEQUENCE IMRGEYDALL PWPFKQKVTL MLMDQGSSRR HLGDAFKPDP NSSSFKKPTG DATA SEQUENCE EMNIASGCPV FVAQTVLENG TYIKDDTIFI KVIVDTSDLP DP 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 313 N HA 0.000 nan 4.740 nan 0.000 0.220 313 N C 0.000 175.502 175.510 -0.013 0.000 1.280 313 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 313 N CB 0.000 38.480 38.487 -0.011 0.000 1.341 314 T N -1.116 113.430 114.554 -0.013 0.000 3.054 314 T HA 0.168 4.516 4.350 -0.004 0.000 0.259 314 T C 1.543 176.231 174.700 -0.020 0.000 1.092 314 T CA 1.628 63.719 62.100 -0.016 0.000 1.121 314 T CB -0.589 68.272 68.868 -0.013 0.000 0.912 314 T HN 0.559 nan 8.240 nan 0.000 0.489 315 G N 1.170 109.958 108.800 -0.019 0.000 2.498 315 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.219 315 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.219 315 G C 1.303 176.186 174.900 -0.028 0.000 1.119 315 G CA 0.550 45.637 45.100 -0.022 0.000 0.766 315 G HN 0.451 nan 8.290 nan 0.000 0.552 316 L N 0.033 121.239 121.223 -0.028 0.000 2.068 316 L HA 0.219 4.557 4.340 -0.004 0.000 0.204 316 L C 2.859 179.699 176.870 -0.049 0.000 1.076 316 L CA 0.938 55.758 54.840 -0.035 0.000 0.753 316 L CB -0.704 41.339 42.059 -0.027 0.000 0.910 316 L HN 0.150 nan 8.230 nan 0.000 0.439 317 L N -0.818 120.379 121.223 -0.043 0.000 2.017 317 L HA -0.227 4.111 4.340 -0.004 0.000 0.208 317 L C 2.445 179.276 176.870 -0.066 0.000 1.073 317 L CA 1.366 56.175 54.840 -0.051 0.000 0.745 317 L CB -0.570 41.469 42.059 -0.033 0.000 0.894 317 L HN 0.349 nan 8.230 nan 0.000 0.432 318 E N -0.416 119.754 120.200 -0.051 0.000 2.106 318 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 318 E C 2.300 178.861 176.600 -0.065 0.000 0.984 318 E CA 1.331 57.701 56.400 -0.050 0.000 0.806 318 E CB -0.074 29.606 29.700 -0.033 0.000 0.750 318 E HN 0.399 nan 8.360 nan 0.000 0.458 319 S N 1.152 116.812 115.700 -0.066 0.000 2.368 319 S HA -0.148 4.320 4.470 -0.004 0.000 0.224 319 S C 1.939 176.469 174.600 -0.117 0.000 1.029 319 S CA 0.859 59.016 58.200 -0.071 0.000 0.988 319 S CB -0.114 63.052 63.200 -0.056 0.000 0.838 319 S HN 0.208 nan 8.310 nan 0.000 0.462 320 Q N 1.104 120.808 119.800 -0.160 0.000 2.084 320 Q HA 0.029 4.367 4.340 -0.004 0.000 0.202 320 Q C 2.311 178.037 176.000 -0.456 0.000 0.978 320 Q CA 0.996 56.614 55.803 -0.309 0.000 0.844 320 Q CB -0.786 27.783 28.738 -0.283 0.000 0.898 320 Q HN 0.487 nan 8.270 nan 0.000 0.426 321 L N 0.328 121.392 121.223 -0.264 0.000 2.012 321 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 321 L C 2.669 179.478 176.870 -0.102 0.000 1.073 321 L CA 1.478 56.217 54.840 -0.168 0.000 0.748 321 L CB -0.635 41.380 42.059 -0.073 0.000 0.891 321 L HN 0.222 nan 8.230 nan 0.000 0.431 322 S N -0.392 115.257 115.700 -0.086 0.000 2.365 322 S HA -0.251 4.217 4.470 -0.004 0.000 0.225 322 S C 2.163 176.742 174.600 -0.036 0.000 1.039 322 S CA 1.434 59.605 58.200 -0.047 0.000 1.033 322 S CB -0.162 63.012 63.200 -0.044 0.000 0.887 322 S HN 0.277 nan 8.310 nan 0.000 0.447 323 R N -0.632 119.828 120.500 -0.066 0.000 2.080 323 R HA -0.123 4.215 4.340 -0.004 0.000 0.236 323 R C 2.353 178.699 176.300 0.078 0.000 1.137 323 R CA 1.949 58.040 56.100 -0.015 0.000 0.943 323 R CB -0.584 29.695 30.300 -0.036 0.000 0.846 323 R HN 0.549 nan 8.270 nan 0.000 0.431 324 H N -0.066 118.979 119.070 -0.043 0.000 2.290 324 H HA -0.143 4.410 4.556 -0.004 0.000 0.298 324 H C 1.750 177.038 175.328 -0.067 0.000 1.087 324 H CA 1.799 57.813 56.048 -0.057 0.000 1.291 324 H CB -0.764 28.975 29.762 -0.039 0.000 1.369 324 H HN 0.330 nan 8.280 nan 0.000 0.492 325 D N -0.198 120.257 120.400 0.091 0.000 2.116 325 D HA -0.175 4.463 4.640 -0.004 0.000 0.193 325 D C 2.339 178.639 176.300 0.000 0.000 0.998 325 D CA 1.309 55.327 54.000 0.030 0.000 0.836 325 D CB 0.121 40.932 40.800 0.018 0.000 0.951 325 D HN 0.179 nan 8.370 nan 0.000 0.449 326 Q N 0.075 119.874 119.800 -0.001 0.000 2.030 326 Q HA -0.234 4.104 4.340 -0.004 0.000 0.204 326 Q C 2.241 178.216 176.000 -0.042 0.000 0.986 326 Q CA 1.592 57.387 55.803 -0.014 0.000 0.843 326 Q CB -0.444 28.289 28.738 -0.008 0.000 0.904 326 Q HN 0.479 nan 8.270 nan 0.000 0.420 327 M N -0.219 119.338 119.600 -0.073 0.000 2.175 327 M HA -0.142 4.336 4.480 -0.004 0.000 0.264 327 M C 2.070 178.178 176.300 -0.319 0.000 1.063 327 M CA 1.079 56.262 55.300 -0.196 0.000 1.119 327 M CB -0.019 32.438 32.600 -0.239 0.000 1.377 327 M HN 0.230 nan 8.290 nan 0.000 0.415 328 L N -0.443 120.657 121.223 -0.205 0.000 2.079 328 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 328 L C 2.457 179.306 176.870 -0.034 0.000 1.081 328 L CA 1.298 56.059 54.840 -0.132 0.000 0.752 328 L CB -0.565 41.464 42.059 -0.049 0.000 0.896 328 L HN 0.355 nan 8.230 nan 0.000 0.433 329 S N -0.690 114.994 115.700 -0.026 0.000 2.351 329 S HA -0.189 4.279 4.470 -0.004 0.000 0.220 329 S C 1.991 176.609 174.600 0.030 0.000 1.035 329 S CA 1.462 59.666 58.200 0.007 0.000 1.031 329 S CB -0.338 62.863 63.200 0.001 0.000 0.928 329 S HN 0.170 nan 8.310 nan 0.000 0.433 330 V N 1.938 121.865 119.914 0.021 0.000 2.231 330 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 330 V C 2.246 178.430 176.094 0.151 0.000 1.054 330 V CA 2.187 64.527 62.300 0.067 0.000 1.015 330 V CB -1.021 30.840 31.823 0.064 0.000 0.638 330 V HN 0.463 nan 8.190 nan 0.000 0.444 331 H N -0.044 119.031 119.070 0.008 0.000 2.362 331 H HA -0.193 4.361 4.556 -0.004 0.000 0.294 331 H C 2.292 177.627 175.328 0.012 0.000 1.113 331 H CA 1.844 57.896 56.048 0.008 0.000 1.253 331 H CB -0.647 29.117 29.762 0.004 0.000 1.363 331 H HN 0.456 nan 8.280 nan 0.000 0.494 332 D N -0.241 120.244 120.400 0.143 0.000 2.117 332 D HA -0.114 4.524 4.640 -0.004 0.000 0.197 332 D C 2.201 178.538 176.300 0.061 0.000 0.987 332 D CA 0.917 54.966 54.000 0.082 0.000 0.829 332 D CB -0.043 40.792 40.800 0.059 0.000 0.961 332 D HN 0.242 nan 8.370 nan 0.000 0.460 333 I N 1.194 121.799 120.570 0.058 0.000 2.163 333 I HA -0.190 3.978 4.170 -0.004 0.000 0.240 333 I C 2.522 178.662 176.117 0.038 0.000 1.081 333 I CA 0.801 62.126 61.300 0.042 0.000 1.353 333 I CB -0.253 37.769 38.000 0.035 0.000 1.054 333 I HN -0.125 nan 8.210 nan 0.000 0.407 334 R N 0.309 120.836 120.500 0.044 0.000 2.113 334 R HA -0.208 4.130 4.340 -0.004 0.000 0.244 334 R C 2.333 178.643 176.300 0.017 0.000 1.142 334 R CA 1.657 57.770 56.100 0.022 0.000 0.953 334 R CB -1.235 29.071 30.300 0.011 0.000 0.860 334 R HN 0.364 nan 8.270 nan 0.000 0.438 335 L N 0.191 121.430 121.223 0.027 0.000 1.994 335 L HA -0.190 4.148 4.340 -0.004 0.000 0.208 335 L C 2.800 179.701 176.870 0.051 0.000 1.071 335 L CA 1.491 56.353 54.840 0.036 0.000 0.745 335 L CB -0.676 41.407 42.059 0.039 0.000 0.892 335 L HN 0.217 nan 8.230 nan 0.000 0.431 336 A N 0.041 122.889 122.820 0.046 0.000 1.873 336 A HA -0.293 4.025 4.320 -0.004 0.000 0.218 336 A C 1.907 179.519 177.584 0.046 0.000 1.193 336 A CA 2.281 54.346 52.037 0.046 0.000 0.629 336 A CB -0.791 18.231 19.000 0.036 0.000 0.826 336 A HN 0.417 nan 8.150 nan 0.000 0.447 337 D N -0.150 120.269 120.400 0.033 0.000 2.126 337 D HA -0.213 4.425 4.640 -0.004 0.000 0.190 337 D C 2.018 178.334 176.300 0.027 0.000 1.001 337 D CA 1.868 55.881 54.000 0.022 0.000 0.841 337 D CB -0.493 40.312 40.800 0.008 0.000 0.949 337 D HN 0.550 nan 8.370 nan 0.000 0.446 338 M N 0.444 120.063 119.600 0.031 0.000 2.202 338 M HA -0.139 4.339 4.480 -0.004 0.000 0.262 338 M C 1.514 177.903 176.300 0.148 0.000 1.063 338 M CA 1.099 56.417 55.300 0.031 0.000 1.097 338 M CB -0.212 32.410 32.600 0.036 0.000 1.382 338 M HN -0.056 nan 8.290 nan 0.000 0.413 339 D N 0.874 121.379 120.400 0.174 0.000 2.117 339 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 339 D C 2.112 178.519 176.300 0.178 0.000 0.987 339 D CA 1.268 55.395 54.000 0.212 0.000 0.829 339 D CB -0.282 40.589 40.800 0.118 0.000 0.961 339 D HN 0.351 nan 8.370 nan 0.000 0.460 340 L N 0.477 121.763 121.223 0.105 0.000 2.017 340 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 340 L C 2.718 179.633 176.870 0.075 0.000 1.073 340 L CA 1.056 55.942 54.840 0.076 0.000 0.745 340 L CB -0.174 41.910 42.059 0.041 0.000 0.894 340 L HN -0.063 nan 8.230 nan 0.000 0.432 341 R N -0.770 119.755 120.500 0.043 0.000 2.105 341 R HA -0.208 4.130 4.340 -0.004 0.000 0.239 341 R C 2.319 178.621 176.300 0.003 0.000 1.135 341 R CA 1.635 57.728 56.100 -0.011 0.000 0.967 341 R CB -0.311 29.937 30.300 -0.086 0.000 0.861 341 R HN 0.191 nan 8.270 nan 0.000 0.442 342 F N 0.858 120.825 119.950 0.029 0.000 2.075 342 F HA -0.297 4.228 4.527 -0.003 0.000 0.297 342 F C 2.870 178.694 175.800 0.041 0.000 1.113 342 F CA 1.984 60.004 58.000 0.034 0.000 1.218 342 F CB -0.316 38.701 39.000 0.028 0.000 0.984 342 F HN 0.183 nan 8.300 nan 0.000 0.472 343 Q N 0.339 120.295 119.800 0.261 0.000 2.062 343 Q HA -0.241 4.097 4.340 -0.004 0.000 0.209 343 Q C 2.141 178.213 176.000 0.120 0.000 0.996 343 Q CA 2.664 58.561 55.803 0.157 0.000 0.859 343 Q CB -0.387 28.420 28.738 0.115 0.000 0.920 343 Q HN 0.289 nan 8.270 nan 0.000 0.415 344 V N 0.684 120.655 119.914 0.094 0.000 2.252 344 V HA -0.309 3.809 4.120 -0.004 0.000 0.249 344 V C 2.392 178.544 176.094 0.097 0.000 1.056 344 V CA 1.824 64.165 62.300 0.068 0.000 1.022 344 V CB -0.669 31.182 31.823 0.047 0.000 0.641 344 V HN 0.337 nan 8.190 nan 0.000 0.445 345 L N 0.003 121.294 121.223 0.114 0.000 1.989 345 L HA -0.216 4.122 4.340 -0.004 0.000 0.211 345 L C 2.511 179.478 176.870 0.162 0.000 1.071 345 L CA 2.034 56.959 54.840 0.142 0.000 0.749 345 L CB -0.887 41.242 42.059 0.117 0.000 0.890 345 L HN 0.386 nan 8.230 nan 0.000 0.431 346 E N -1.306 118.998 120.200 0.173 0.000 2.333 346 E HA -0.211 4.137 4.350 -0.004 0.000 0.200 346 E C 1.377 178.053 176.600 0.126 0.000 1.010 346 E CA 1.488 57.981 56.400 0.156 0.000 0.841 346 E CB -0.275 29.515 29.700 0.151 0.000 0.757 346 E HN 0.645 nan 8.360 nan 0.000 0.508 347 T N -2.535 112.086 114.554 0.111 0.000 3.085 347 T HA 0.509 4.857 4.350 -0.004 0.000 0.264 347 T C 0.483 175.222 174.700 0.066 0.000 1.019 347 T CA -0.157 61.994 62.100 0.086 0.000 0.910 347 T CB 0.525 69.435 68.868 0.071 0.000 1.059 347 T HN 0.114 nan 8.240 nan 0.000 0.542 348 A N 1.323 124.194 122.820 0.085 0.000 2.366 348 A HA 0.681 4.999 4.320 -0.004 0.000 0.249 348 A C 0.393 177.939 177.584 -0.064 0.000 1.084 348 A CA -0.424 51.627 52.037 0.025 0.000 0.794 348 A CB 0.396 19.456 19.000 0.099 0.000 1.034 348 A HN 0.560 nan 8.150 nan 0.000 0.491 349 S N -0.557 114.984 115.700 -0.265 0.000 2.548 349 S HA 0.613 5.081 4.470 -0.004 0.000 0.276 349 S C -1.345 172.978 174.600 -0.463 0.000 1.129 349 S CA -0.489 57.590 58.200 -0.202 0.000 0.931 349 S CB 0.675 63.883 63.200 0.014 0.000 1.068 349 S HN 0.570 nan 8.310 nan 0.000 0.480 350 Y N 3.403 123.757 120.300 0.090 0.000 2.698 350 Y HA 0.369 4.917 4.550 -0.004 0.000 0.261 350 Y C 1.131 176.977 175.900 -0.090 0.000 1.104 350 Y CA -0.552 57.532 58.100 -0.027 0.000 1.145 350 Y CB -0.023 38.242 38.460 -0.325 0.000 1.191 350 Y HN 0.848 nan 8.280 nan 0.000 0.564 351 N N -1.156 117.592 118.700 0.080 0.000 2.241 351 N HA 0.275 5.013 4.740 -0.004 0.000 0.238 351 N C 1.190 176.760 175.510 0.100 0.000 1.244 351 N CA 0.203 53.288 53.050 0.057 0.000 0.880 351 N CB 0.963 39.477 38.487 0.045 0.000 1.179 351 N HN 0.256 nan 8.380 nan 0.000 0.513 352 G N 0.507 109.400 108.800 0.155 0.000 2.153 352 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.252 352 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.252 352 G C -0.361 174.777 174.900 0.397 0.000 0.994 352 G CA 0.375 45.612 45.100 0.229 0.000 0.698 352 G HN 0.269 nan 8.290 nan 0.000 0.521 353 V N 1.459 121.573 119.914 0.334 0.000 2.588 353 V HA 0.743 4.861 4.120 -0.004 0.000 0.304 353 V C 0.081 176.160 176.094 -0.025 0.000 1.042 353 V CA -1.030 61.357 62.300 0.145 0.000 0.877 353 V CB 2.073 33.935 31.823 0.064 0.000 0.996 353 V HN 0.356 nan 8.190 nan 0.000 0.425 354 L N 5.822 126.830 121.223 -0.358 0.000 2.346 354 L HA 0.652 4.990 4.340 -0.004 0.000 0.276 354 L C -1.403 175.348 176.870 -0.199 0.000 1.006 354 L CA -0.475 54.065 54.840 -0.501 0.000 0.817 354 L CB 1.870 43.180 42.059 -1.250 0.000 1.272 354 L HN 0.478 nan 8.230 nan 0.000 0.421 355 I N 4.902 125.436 120.570 -0.060 0.000 2.448 355 I HA 0.179 4.347 4.170 -0.004 0.000 0.281 355 I C -1.107 175.126 176.117 0.192 0.000 1.027 355 I CA -0.375 60.971 61.300 0.077 0.000 1.111 355 I CB 1.508 39.563 38.000 0.093 0.000 1.236 355 I HN 0.644 nan 8.210 nan 0.000 0.452 356 W N 8.305 129.594 121.300 -0.019 0.000 2.349 356 W HA 0.395 5.053 4.660 -0.003 0.000 0.309 356 W C -0.340 176.146 176.519 -0.054 0.000 1.083 356 W CA -1.339 55.983 57.345 -0.038 0.000 1.224 356 W CB 0.958 30.370 29.460 -0.080 0.000 1.256 356 W HN 0.395 nan 8.180 nan 0.000 0.461 357 K N 7.072 127.578 120.400 0.175 0.000 2.240 357 K HA 0.470 4.787 4.320 -0.004 0.000 0.271 357 K C -0.913 175.478 176.600 -0.349 0.000 1.018 357 K CA -0.421 55.648 56.287 -0.363 0.000 0.874 357 K CB 0.541 32.912 32.500 -0.215 0.000 1.098 357 K HN 0.548 nan 8.250 nan 0.000 0.458 358 I N 5.656 125.888 120.570 -0.564 0.000 2.405 358 I HA 0.285 4.453 4.170 -0.004 0.000 0.280 358 I C -0.442 175.525 176.117 -0.250 0.000 1.027 358 I CA -0.962 60.107 61.300 -0.384 0.000 1.161 358 I CB 1.372 39.059 38.000 -0.522 0.000 1.300 358 I HN 0.499 nan 8.210 nan 0.000 0.463 359 R N 3.916 124.329 120.500 -0.145 0.000 2.528 359 R HA 0.434 4.772 4.340 -0.004 0.000 0.271 359 R C -0.368 175.913 176.300 -0.031 0.000 1.056 359 R CA -0.548 55.505 56.100 -0.078 0.000 1.117 359 R CB 0.182 30.456 30.300 -0.042 0.000 1.085 359 R HN 0.472 nan 8.270 nan 0.000 0.530 360 D N -0.004 120.398 120.400 0.002 0.000 2.739 360 D HA -0.215 4.423 4.640 -0.004 0.000 0.240 360 D C -0.006 176.304 176.300 0.017 0.000 1.114 360 D CA 0.543 54.552 54.000 0.014 0.000 0.695 360 D CB -1.688 39.109 40.800 -0.006 0.000 1.078 360 D HN 0.713 nan 8.370 nan 0.000 0.434 361 Y N 0.806 121.069 120.300 -0.062 0.000 2.114 361 Y HA -0.285 4.263 4.550 -0.003 0.000 0.282 361 Y C 2.122 178.000 175.900 -0.036 0.000 1.165 361 Y CA 2.275 60.338 58.100 -0.062 0.000 1.148 361 Y CB 0.112 38.535 38.460 -0.060 0.000 0.972 361 Y HN 0.109 nan 8.280 nan 0.000 0.504 362 K N -0.112 120.351 120.400 0.105 0.000 1.991 362 K HA -0.268 4.050 4.320 -0.004 0.000 0.212 362 K C 2.392 178.949 176.600 -0.071 0.000 1.049 362 K CA 1.840 58.146 56.287 0.031 0.000 0.932 362 K CB -0.382 32.165 32.500 0.077 0.000 0.717 362 K HN 0.287 nan 8.250 nan 0.000 0.441 363 R N 1.264 121.738 120.500 -0.045 0.000 2.083 363 R HA -0.156 4.182 4.340 -0.004 0.000 0.237 363 R C 2.251 178.498 176.300 -0.087 0.000 1.137 363 R CA 1.632 57.702 56.100 -0.050 0.000 0.951 363 R CB -0.055 30.229 30.300 -0.027 0.000 0.851 363 R HN 0.155 nan 8.270 nan 0.000 0.434 364 R N 0.055 120.480 120.500 -0.126 0.000 2.092 364 R HA -0.084 4.254 4.340 -0.004 0.000 0.231 364 R C 2.385 178.558 176.300 -0.211 0.000 1.119 364 R CA 0.930 56.939 56.100 -0.150 0.000 0.970 364 R CB -0.187 30.017 30.300 -0.161 0.000 0.864 364 R HN 0.034 nan 8.270 nan 0.000 0.440 365 K N 0.915 121.111 120.400 -0.341 0.000 2.025 365 K HA -0.124 4.194 4.320 -0.004 0.000 0.207 365 K C 2.039 178.541 176.600 -0.163 0.000 1.049 365 K CA 1.434 57.509 56.287 -0.353 0.000 0.933 365 K CB -0.048 32.135 32.500 -0.527 0.000 0.714 365 K HN 0.099 nan 8.250 nan 0.000 0.438 366 Q N 0.822 120.549 119.800 -0.121 0.000 2.135 366 Q HA -0.149 4.189 4.340 -0.004 0.000 0.204 366 Q C 1.760 177.732 176.000 -0.046 0.000 0.981 366 Q CA 1.412 57.178 55.803 -0.060 0.000 0.856 366 Q CB 0.013 28.726 28.738 -0.041 0.000 0.902 366 Q HN 0.482 nan 8.270 nan 0.000 0.425 367 E N -0.284 119.883 120.200 -0.056 0.000 2.274 367 E HA -0.061 4.287 4.350 -0.004 0.000 0.194 367 E C 1.743 178.326 176.600 -0.029 0.000 0.996 367 E CA 0.596 56.975 56.400 -0.036 0.000 0.840 367 E CB 0.051 29.730 29.700 -0.037 0.000 0.772 367 E HN 0.277 nan 8.360 nan 0.000 0.491 368 A N 0.964 123.759 122.820 -0.042 0.000 1.897 368 A HA -0.078 4.240 4.320 -0.004 0.000 0.215 368 A C 2.467 180.054 177.584 0.005 0.000 1.181 368 A CA 0.720 52.748 52.037 -0.016 0.000 0.620 368 A CB -0.470 18.515 19.000 -0.026 0.000 0.821 368 A HN 0.092 nan 8.150 nan 0.000 0.443 369 V N 0.325 120.235 119.914 -0.007 0.000 2.261 369 V HA -0.256 3.862 4.120 -0.004 0.000 0.246 369 V C 2.455 178.553 176.094 0.007 0.000 1.047 369 V CA 1.942 64.245 62.300 0.005 0.000 1.015 369 V CB -0.675 31.147 31.823 -0.001 0.000 0.642 369 V HN 0.510 nan 8.190 nan 0.000 0.446 370 M N -0.012 119.587 119.600 -0.001 0.000 2.706 370 M HA 0.106 4.584 4.480 -0.004 0.000 0.251 370 M C 1.777 178.081 176.300 0.006 0.000 1.070 370 M CA 1.159 56.460 55.300 0.002 0.000 1.073 370 M CB -1.829 30.769 32.600 -0.003 0.000 1.449 370 M HN 0.608 nan 8.290 nan 0.000 0.531 371 G N 0.689 109.495 108.800 0.010 0.000 2.160 371 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.251 371 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.251 371 G C 1.181 176.087 174.900 0.010 0.000 1.008 371 G CA 0.969 46.078 45.100 0.016 0.000 0.724 371 G HN 0.466 nan 8.290 nan 0.000 0.514 372 K N -0.800 119.602 120.400 0.003 0.000 2.076 372 K HA 0.109 4.427 4.320 -0.004 0.000 0.204 372 K C 0.462 177.061 176.600 -0.000 0.000 1.051 372 K CA 1.526 57.813 56.287 0.000 0.000 0.949 372 K CB 0.207 32.704 32.500 -0.004 0.000 0.726 372 K HN 0.356 nan 8.250 nan 0.000 0.443 373 T N 0.661 115.212 114.554 -0.006 0.000 3.187 373 T HA 0.256 4.604 4.350 -0.004 0.000 0.328 373 T C 0.694 175.379 174.700 -0.024 0.000 0.951 373 T CA -0.412 61.680 62.100 -0.013 0.000 1.049 373 T CB 1.353 70.212 68.868 -0.015 0.000 1.015 373 T HN -0.046 nan 8.240 nan 0.000 0.461 374 L N 1.272 122.483 121.223 -0.021 0.000 2.056 374 L HA 0.067 4.405 4.340 -0.004 0.000 0.207 374 L C 1.526 178.290 176.870 -0.175 0.000 1.078 374 L CA 0.741 55.576 54.840 -0.008 0.000 0.749 374 L CB -0.265 41.840 42.059 0.076 0.000 0.901 374 L HN 0.630 nan 8.230 nan 0.000 0.433 375 S N -1.182 114.318 115.700 -0.333 0.000 2.667 375 S HA 0.774 5.241 4.470 -0.004 0.000 0.292 375 S C -0.807 173.655 174.600 -0.230 0.000 1.126 375 S CA -0.877 56.996 58.200 -0.545 0.000 0.881 375 S CB 2.333 64.818 63.200 -1.192 0.000 1.132 375 S HN 0.038 nan 8.310 nan 0.000 0.492 376 L N 0.680 121.803 121.223 -0.166 0.000 2.409 376 L HA 0.601 4.939 4.340 -0.004 0.000 0.262 376 L C -1.678 175.294 176.870 0.171 0.000 0.992 376 L CA -0.860 54.058 54.840 0.130 0.000 0.817 376 L CB 1.835 44.047 42.059 0.255 0.000 1.350 376 L HN 0.735 nan 8.230 nan 0.000 0.411 377 Y N -0.235 120.121 120.300 0.093 0.000 2.468 377 Y HA 0.460 5.008 4.550 -0.003 0.000 0.342 377 Y C 0.651 176.038 175.900 -0.856 0.000 1.021 377 Y CA -0.637 57.303 58.100 -0.267 0.000 1.079 377 Y CB 2.252 40.586 38.460 -0.210 0.000 1.226 377 Y HN 0.608 nan 8.280 nan 0.000 0.460 378 S N 2.038 116.904 115.700 -1.389 0.000 2.655 378 S HA 0.311 4.778 4.470 -0.004 0.000 0.265 378 S C -0.289 173.913 174.600 -0.663 0.000 1.240 378 S CA -1.095 56.059 58.200 -1.744 0.000 0.986 378 S CB 0.846 63.148 63.200 -1.496 0.000 0.985 378 S HN 0.610 nan 8.310 nan 0.000 0.562 379 Q N -0.386 119.130 119.800 -0.473 0.000 2.382 379 Q HA 0.447 4.785 4.340 -0.004 0.000 0.229 379 Q C -2.873 173.029 176.000 -0.163 0.000 1.006 379 Q CA -1.832 53.842 55.803 -0.214 0.000 0.916 379 Q CB -1.263 27.407 28.738 -0.114 0.000 1.235 379 Q HN 0.365 nan 8.270 nan 0.000 0.512 380 P HA 0.253 nan 4.420 nan 0.000 0.274 380 P C -1.001 176.222 177.300 -0.129 0.000 1.237 380 P CA -0.223 62.796 63.100 -0.134 0.000 0.793 380 P CB 0.305 31.892 31.700 -0.188 0.000 0.977 381 F N -0.265 119.361 119.950 -0.540 0.000 2.613 381 F HA 0.728 5.253 4.527 -0.003 0.000 0.314 381 F C -1.670 173.694 175.800 -0.726 0.000 1.075 381 F CA -1.626 56.072 58.000 -0.504 0.000 0.945 381 F CB 0.736 39.602 39.000 -0.224 0.000 1.310 381 F HN 0.206 nan 8.300 nan 0.000 0.467 382 Y N -0.498 119.640 120.300 -0.270 0.000 2.562 382 Y HA 0.476 5.024 4.550 -0.004 0.000 0.343 382 Y C 1.383 177.205 175.900 -0.130 0.000 1.025 382 Y CA -0.480 57.486 58.100 -0.225 0.000 1.082 382 Y CB 2.102 40.524 38.460 -0.062 0.000 1.264 382 Y HN 0.777 nan 8.280 nan 0.000 0.478 383 T N -2.427 112.192 114.554 0.109 0.000 3.043 383 T HA 0.480 4.828 4.350 -0.004 0.000 0.263 383 T C 0.635 175.388 174.700 0.087 0.000 1.094 383 T CA 0.609 62.778 62.100 0.115 0.000 1.127 383 T CB -0.130 68.862 68.868 0.207 0.000 0.905 383 T HN 0.916 nan 8.240 nan 0.000 0.490 384 G N -1.462 107.403 108.800 0.107 0.000 2.559 384 G HA2 0.449 4.407 3.960 -0.004 0.000 0.291 384 G HA3 0.449 4.407 3.960 -0.004 0.000 0.291 384 G C -0.402 174.461 174.900 -0.063 0.000 1.424 384 G CA -0.827 44.256 45.100 -0.029 0.000 0.786 384 G HN 0.032 nan 8.290 nan 0.000 0.485 385 Y N -0.585 119.568 120.300 -0.244 0.000 2.139 385 Y HA -0.143 4.405 4.550 -0.004 0.000 0.282 385 Y C 1.371 176.595 175.900 -1.127 0.000 1.179 385 Y CA 1.801 59.412 58.100 -0.815 0.000 1.161 385 Y CB -0.064 37.742 38.460 -1.089 0.000 0.970 385 Y HN 0.304 nan 8.280 nan 0.000 0.511 386 F N -0.626 119.199 119.950 -0.208 0.000 2.761 386 F HA 0.415 4.940 4.527 -0.004 0.000 0.367 386 F C 0.748 176.342 175.800 -0.343 0.000 1.386 386 F CA -0.520 57.122 58.000 -0.597 0.000 1.177 386 F CB 0.158 38.671 39.000 -0.811 0.000 1.092 386 F HN -0.164 nan 8.300 nan 0.000 0.517 387 G N -1.032 107.753 108.800 -0.025 0.000 2.857 387 G HA2 0.356 4.314 3.960 -0.004 0.000 0.217 387 G HA3 0.356 4.314 3.960 -0.004 0.000 0.217 387 G C -1.032 173.931 174.900 0.105 0.000 1.357 387 G CA -0.589 44.500 45.100 -0.017 0.000 1.033 387 G HN 0.038 nan 8.290 nan 0.000 0.571 388 Y N 0.125 120.538 120.300 0.188 0.000 2.578 388 Y HA 0.229 4.777 4.550 -0.004 0.000 0.339 388 Y C 1.008 176.987 175.900 0.131 0.000 1.231 388 Y CA 0.570 58.790 58.100 0.200 0.000 1.461 388 Y CB 0.667 39.248 38.460 0.203 0.000 1.323 388 Y HN 0.223 nan 8.280 nan 0.000 0.590 389 K N 4.438 124.985 120.400 0.246 0.000 2.339 389 K HA 0.579 4.897 4.320 -0.004 0.000 0.264 389 K C -1.289 175.166 176.600 -0.242 0.000 0.986 389 K CA -0.335 55.882 56.287 -0.118 0.000 0.866 389 K CB 0.446 33.029 32.500 0.140 0.000 1.103 389 K HN 0.772 nan 8.250 nan 0.000 0.441 390 M N 2.372 121.660 119.600 -0.520 0.000 2.791 390 M HA 0.580 5.058 4.480 -0.004 0.000 0.286 390 M C -0.699 175.468 176.300 -0.222 0.000 1.238 390 M CA -0.904 54.111 55.300 -0.475 0.000 0.762 390 M CB 1.832 34.052 32.600 -0.634 0.000 1.758 390 M HN 0.876 nan 8.290 nan 0.000 0.447 391 C N -1.200 118.072 119.300 -0.046 0.000 3.211 391 C HA 0.966 5.424 4.460 -0.004 0.000 0.350 391 C C -1.683 173.337 174.990 0.051 0.000 1.413 391 C CA -0.770 58.313 59.018 0.109 0.000 1.203 391 C CB 0.873 28.585 27.740 -0.046 0.000 1.506 391 C HN 1.251 nan 8.230 nan 0.000 0.448 392 A N 0.954 123.741 122.820 -0.056 0.000 2.384 392 A HA 0.974 5.292 4.320 -0.004 0.000 0.312 392 A C -0.735 176.818 177.584 -0.051 0.000 1.113 392 A CA -0.618 51.440 52.037 0.035 0.000 0.779 392 A CB 1.504 20.605 19.000 0.168 0.000 1.307 392 A HN 1.179 nan 8.150 nan 0.000 0.436 393 R N 0.704 121.255 120.500 0.085 0.000 2.628 393 R HA 0.666 5.004 4.340 -0.004 0.000 0.288 393 R C -2.170 174.257 176.300 0.211 0.000 0.980 393 R CA -0.356 55.690 56.100 -0.090 0.000 0.891 393 R CB 2.030 32.124 30.300 -0.345 0.000 1.188 393 R HN 0.714 nan 8.270 nan 0.000 0.450 394 V N 4.858 124.859 119.914 0.145 0.000 2.876 394 V HA 0.548 4.666 4.120 -0.004 0.000 0.312 394 V C -1.821 174.280 176.094 0.011 0.000 1.085 394 V CA -0.614 61.768 62.300 0.136 0.000 0.945 394 V CB 2.077 33.871 31.823 -0.047 0.000 1.017 394 V HN 0.771 nan 8.190 nan 0.000 0.428 395 Y N 6.174 126.515 120.300 0.068 0.000 2.388 395 Y HA 0.460 5.007 4.550 -0.004 0.000 0.328 395 Y C 0.946 176.856 175.900 0.016 0.000 0.963 395 Y CA -0.646 57.485 58.100 0.052 0.000 1.240 395 Y CB 1.639 40.165 38.460 0.109 0.000 1.118 395 Y HN 0.516 nan 8.280 nan 0.000 0.484 396 L N 1.552 122.814 121.223 0.065 0.000 2.191 396 L HA -0.201 4.137 4.340 -0.004 0.000 0.212 396 L C 1.397 178.291 176.870 0.041 0.000 1.103 396 L CA 1.408 56.245 54.840 -0.005 0.000 0.769 396 L CB -0.030 41.928 42.059 -0.168 0.000 0.908 396 L HN 0.579 nan 8.230 nan 0.000 0.438 397 N N -0.022 118.728 118.700 0.084 0.000 2.238 397 N HA 0.195 4.933 4.740 -0.004 0.000 0.222 397 N C 0.181 175.762 175.510 0.117 0.000 1.133 397 N CA 0.607 53.708 53.050 0.084 0.000 0.854 397 N CB 0.596 39.117 38.487 0.056 0.000 1.041 397 N HN 0.252 nan 8.380 nan 0.000 0.510 398 G N 0.709 109.605 108.800 0.160 0.000 2.731 398 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.686 398 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.686 398 G C -1.186 173.717 174.900 0.005 0.000 1.395 398 G CA -0.238 44.926 45.100 0.107 0.000 0.870 398 G HN 0.510 nan 8.290 nan 0.000 0.591 399 D N 0.023 120.335 120.400 -0.147 0.000 2.601 399 D HA 0.777 5.415 4.640 -0.004 0.000 0.230 399 D C 1.121 177.326 176.300 -0.158 0.000 1.106 399 D CA 1.517 55.312 54.000 -0.342 0.000 0.873 399 D CB 1.384 41.577 40.800 -1.011 0.000 1.515 399 D HN 2.035 nan 8.370 nan 0.000 0.468 400 G N 1.898 110.615 108.800 -0.139 0.000 2.611 400 G HA2 -0.335 3.623 3.960 -0.004 0.000 0.301 400 G HA3 -0.335 3.623 3.960 -0.004 0.000 0.301 400 G C 1.047 175.904 174.900 -0.070 0.000 1.233 400 G CA 0.602 45.654 45.100 -0.081 0.000 0.993 400 G HN 0.540 nan 8.290 nan 0.000 0.553 401 M N 1.784 121.341 119.600 -0.071 0.000 2.539 401 M HA 0.036 4.514 4.480 -0.004 0.000 0.261 401 M C 2.556 178.758 176.300 -0.163 0.000 1.069 401 M CA 1.883 57.126 55.300 -0.095 0.000 1.081 401 M CB -1.415 31.131 32.600 -0.090 0.000 1.412 401 M HN 0.798 nan 8.290 nan 0.000 0.482 402 G N -0.684 108.007 108.800 -0.182 0.000 3.020 402 G HA2 -0.012 3.946 3.960 -0.004 0.000 0.217 402 G HA3 -0.012 3.946 3.960 -0.004 0.000 0.217 402 G C 0.654 175.521 174.900 -0.055 0.000 1.144 402 G CA -0.359 44.582 45.100 -0.265 0.000 0.760 402 G HN 0.354 nan 8.290 nan 0.000 0.548 403 K N 0.773 121.147 120.400 -0.043 0.000 2.530 403 K HA 0.237 4.555 4.320 -0.004 0.000 0.280 403 K C 1.601 178.220 176.600 0.033 0.000 1.004 403 K CA 1.035 57.321 56.287 -0.002 0.000 1.071 403 K CB -0.075 32.412 32.500 -0.020 0.000 0.876 403 K HN 0.297 nan 8.250 nan 0.000 0.487 404 G N 2.239 111.073 108.800 0.056 0.000 2.353 404 G HA2 -0.400 3.557 3.960 -0.004 0.000 0.258 404 G HA3 -0.400 3.557 3.960 -0.004 0.000 0.258 404 G C 0.832 175.784 174.900 0.086 0.000 1.013 404 G CA 1.243 46.379 45.100 0.060 0.000 0.622 404 G HN 0.788 nan 8.290 nan 0.000 0.535 405 T N -3.923 110.711 114.554 0.132 0.000 3.038 405 T HA 0.377 4.725 4.350 -0.004 0.000 0.244 405 T C 1.022 175.894 174.700 0.287 0.000 1.016 405 T CA 1.025 63.254 62.100 0.215 0.000 1.098 405 T CB 0.242 69.290 68.868 0.301 0.000 0.954 405 T HN 0.675 nan 8.240 nan 0.000 0.469 406 H N -0.386 118.700 119.070 0.027 0.000 2.995 406 H HA 0.683 5.237 4.556 -0.003 0.000 0.305 406 H C -1.253 174.109 175.328 0.057 0.000 1.510 406 H CA -1.259 54.810 56.048 0.035 0.000 1.376 406 H CB 2.152 31.930 29.762 0.027 0.000 1.918 406 H HN 0.089 nan 8.280 nan 0.000 0.709 407 L N 1.107 122.465 121.223 0.226 0.000 2.325 407 L HA 0.372 4.709 4.340 -0.004 0.000 0.281 407 L C -0.907 176.061 176.870 0.164 0.000 1.004 407 L CA -0.362 54.579 54.840 0.168 0.000 0.823 407 L CB 1.225 43.366 42.059 0.136 0.000 1.236 407 L HN 0.409 nan 8.230 nan 0.000 0.415 408 S N 5.645 121.425 115.700 0.134 0.000 2.480 408 S HA 0.598 5.066 4.470 -0.004 0.000 0.286 408 S C -0.717 173.829 174.600 -0.090 0.000 1.180 408 S CA -0.468 57.727 58.200 -0.010 0.000 1.075 408 S CB 1.533 64.761 63.200 0.048 0.000 0.996 408 S HN 0.513 nan 8.310 nan 0.000 0.487 409 L N 4.320 125.276 121.223 -0.444 0.000 2.349 409 L HA 0.713 5.051 4.340 -0.004 0.000 0.278 409 L C -1.735 174.807 176.870 -0.547 0.000 0.996 409 L CA -0.295 54.304 54.840 -0.402 0.000 0.825 409 L CB 0.418 42.087 42.059 -0.649 0.000 1.243 409 L HN 0.542 nan 8.230 nan 0.000 0.412 410 F N 4.110 124.123 119.950 0.106 0.000 2.598 410 F HA 0.534 5.060 4.527 -0.003 0.000 0.327 410 F C -0.631 175.319 175.800 0.250 0.000 1.057 410 F CA -0.584 57.524 58.000 0.179 0.000 0.957 410 F CB 1.667 40.756 39.000 0.148 0.000 1.278 410 F HN 0.344 nan 8.300 nan 0.000 0.484 411 F N 1.900 122.076 119.950 0.376 0.000 2.443 411 F HA 0.774 5.299 4.527 -0.003 0.000 0.335 411 F C -1.148 174.785 175.800 0.221 0.000 1.104 411 F CA -1.090 57.084 58.000 0.291 0.000 1.013 411 F CB 1.062 40.291 39.000 0.382 0.000 1.136 411 F HN 0.133 nan 8.300 nan 0.000 0.470 412 V N 6.881 126.461 119.914 -0.557 0.000 2.735 412 V HA 0.431 4.549 4.120 -0.004 0.000 0.310 412 V C -0.430 175.221 176.094 -0.740 0.000 1.061 412 V CA -0.882 61.132 62.300 -0.477 0.000 0.913 412 V CB 1.916 33.644 31.823 -0.158 0.000 1.005 412 V HN 0.525 nan 8.190 nan 0.000 0.428 413 I N 4.863 125.149 120.570 -0.474 0.000 2.321 413 I HA 0.458 4.626 4.170 -0.004 0.000 0.291 413 I C 0.037 176.067 176.117 -0.145 0.000 0.998 413 I CA -0.070 61.031 61.300 -0.332 0.000 1.227 413 I CB 1.549 39.469 38.000 -0.133 0.000 1.368 413 I HN 0.539 nan 8.210 nan 0.000 0.466 414 M N 5.146 124.688 119.600 -0.097 0.000 2.573 414 M HA 0.444 4.921 4.480 -0.004 0.000 0.309 414 M C 0.425 176.757 176.300 0.053 0.000 1.202 414 M CA -0.815 54.460 55.300 -0.040 0.000 0.975 414 M CB 1.425 33.987 32.600 -0.062 0.000 1.600 414 M HN 0.359 nan 8.290 nan 0.000 0.479 415 R N 0.879 121.398 120.500 0.032 0.000 2.343 415 R HA 0.281 4.619 4.340 -0.004 0.000 0.326 415 R C -0.142 176.238 176.300 0.133 0.000 1.055 415 R CA -0.067 56.069 56.100 0.059 0.000 0.961 415 R CB 0.034 30.335 30.300 0.002 0.000 0.978 415 R HN 0.870 nan 8.270 nan 0.000 0.443 416 G N 2.089 111.032 108.800 0.239 0.000 2.507 416 G HA2 0.003 3.961 3.960 -0.004 0.000 0.271 416 G HA3 0.003 3.961 3.960 -0.004 0.000 0.271 416 G C 0.094 175.147 174.900 0.256 0.000 1.189 416 G CA -0.536 44.756 45.100 0.321 0.000 0.859 416 G HN 0.765 nan 8.290 nan 0.000 0.542 417 E N -0.565 119.798 120.200 0.272 0.000 2.511 417 E HA 0.052 4.400 4.350 -0.004 0.000 0.196 417 E C 0.100 176.538 176.600 -0.269 0.000 1.066 417 E CA 0.654 57.033 56.400 -0.036 0.000 0.871 417 E CB 0.007 29.608 29.700 -0.165 0.000 0.863 417 E HN 0.561 nan 8.360 nan 0.000 0.520 418 Y N -1.136 119.257 120.300 0.156 0.000 2.719 418 Y HA 0.242 4.791 4.550 -0.003 0.000 0.251 418 Y C 0.741 176.742 175.900 0.168 0.000 1.159 418 Y CA -0.747 57.432 58.100 0.131 0.000 1.166 418 Y CB 0.355 38.895 38.460 0.132 0.000 1.219 418 Y HN -0.038 nan 8.280 nan 0.000 0.551 419 D N 1.202 121.820 120.400 0.363 0.000 2.190 419 D HA -0.204 4.433 4.640 -0.004 0.000 0.200 419 D C 2.200 178.794 176.300 0.489 0.000 0.992 419 D CA 1.504 55.832 54.000 0.546 0.000 0.854 419 D CB -0.122 40.934 40.800 0.427 0.000 0.936 419 D HN 0.388 nan 8.370 nan 0.000 0.462 420 A N 0.128 123.102 122.820 0.257 0.000 2.084 420 A HA -0.122 4.196 4.320 -0.004 0.000 0.221 420 A C 2.093 179.793 177.584 0.193 0.000 1.161 420 A CA 0.960 53.109 52.037 0.188 0.000 0.653 420 A CB -0.448 18.607 19.000 0.092 0.000 0.802 420 A HN 0.298 nan 8.150 nan 0.000 0.457 421 L N -1.121 120.218 121.223 0.193 0.000 2.664 421 L HA 0.223 4.561 4.340 -0.004 0.000 0.233 421 L C -0.512 176.393 176.870 0.059 0.000 1.113 421 L CA -0.531 54.381 54.840 0.120 0.000 0.896 421 L CB 0.077 42.197 42.059 0.103 0.000 1.163 421 L HN 0.137 nan 8.230 nan 0.000 0.497 422 L N 0.417 121.678 121.223 0.062 0.000 2.379 422 L HA 0.444 4.782 4.340 -0.004 0.000 0.269 422 L C -2.186 174.493 176.870 -0.318 0.000 1.084 422 L CA -2.176 52.512 54.840 -0.254 0.000 0.802 422 L CB -0.109 41.573 42.059 -0.628 0.000 1.175 422 L HN -0.270 nan 8.230 nan 0.000 0.448 423 P HA 0.178 nan 4.420 nan 0.000 0.276 423 P C -1.435 175.604 177.300 -0.434 0.000 1.230 423 P CA -0.104 62.871 63.100 -0.209 0.000 0.776 423 P CB 0.408 32.048 31.700 -0.100 0.000 0.888 424 W N 3.508 124.927 121.300 0.199 0.000 2.936 424 W HA 0.414 5.073 4.660 -0.002 0.000 0.338 424 W C -1.714 174.898 176.519 0.154 0.000 1.121 424 W CA -1.397 56.078 57.345 0.217 0.000 1.209 424 W CB 0.503 30.087 29.460 0.207 0.000 1.420 424 W HN 0.315 nan 8.180 nan 0.000 0.516 425 P HA 0.190 nan 4.420 nan 0.000 0.275 425 P C -0.924 176.588 177.300 0.354 0.000 1.266 425 P CA -0.372 63.051 63.100 0.538 0.000 0.793 425 P CB 0.804 32.762 31.700 0.430 0.000 1.074 426 F N 1.250 121.356 119.950 0.261 0.000 2.538 426 F HA 0.072 4.597 4.527 -0.004 0.000 0.371 426 F C 1.584 177.295 175.800 -0.147 0.000 1.087 426 F CA 0.292 58.223 58.000 -0.115 0.000 1.250 426 F CB 0.623 39.609 39.000 -0.023 0.000 1.110 426 F HN 0.347 nan 8.300 nan 0.000 0.570 427 K N 3.252 123.228 120.400 -0.707 0.000 2.477 427 K HA 0.202 4.520 4.320 -0.004 0.000 0.208 427 K C -0.430 175.811 176.600 -0.598 0.000 1.117 427 K CA -0.394 55.606 56.287 -0.478 0.000 1.039 427 K CB 0.212 32.554 32.500 -0.262 0.000 0.937 427 K HN 0.420 nan 8.250 nan 0.000 0.570 428 Q N 2.675 121.812 119.800 -1.106 0.000 2.332 428 Q HA 0.079 4.416 4.340 -0.004 0.000 0.263 428 Q C -0.533 175.255 176.000 -0.353 0.000 0.979 428 Q CA 0.312 55.699 55.803 -0.693 0.000 0.885 428 Q CB 1.291 29.569 28.738 -0.766 0.000 1.218 428 Q HN 0.190 nan 8.270 nan 0.000 0.405 429 K N 1.268 121.522 120.400 -0.244 0.000 2.382 429 K HA 0.225 4.542 4.320 -0.004 0.000 0.275 429 K C -0.872 175.551 176.600 -0.296 0.000 1.009 429 K CA -0.172 55.983 56.287 -0.220 0.000 0.970 429 K CB 0.570 32.974 32.500 -0.160 0.000 0.934 429 K HN 0.327 nan 8.250 nan 0.000 0.479 430 V N 3.320 122.920 119.914 -0.523 0.000 2.604 430 V HA 0.281 4.399 4.120 -0.004 0.000 0.305 430 V C -0.686 175.031 176.094 -0.627 0.000 1.043 430 V CA -0.706 61.166 62.300 -0.714 0.000 0.888 430 V CB 2.111 33.178 31.823 -1.258 0.000 0.995 430 V HN 0.884 nan 8.190 nan 0.000 0.429 431 T N 6.257 120.593 114.554 -0.363 0.000 2.864 431 T HA 0.576 4.924 4.350 -0.004 0.000 0.310 431 T C -0.420 174.205 174.700 -0.126 0.000 1.040 431 T CA -0.292 61.684 62.100 -0.206 0.000 0.977 431 T CB 0.589 69.394 68.868 -0.106 0.000 0.976 431 T HN 0.324 nan 8.240 nan 0.000 0.459 432 L N 5.002 126.179 121.223 -0.076 0.000 2.334 432 L HA 0.790 5.128 4.340 -0.004 0.000 0.277 432 L C 0.253 177.185 176.870 0.104 0.000 1.075 432 L CA -0.610 54.199 54.840 -0.052 0.000 0.804 432 L CB 0.868 42.840 42.059 -0.145 0.000 1.174 432 L HN 0.616 nan 8.230 nan 0.000 0.438 433 M N 2.611 122.232 119.600 0.035 0.000 2.605 433 M HA 0.485 4.963 4.480 -0.004 0.000 0.281 433 M C -2.209 174.160 176.300 0.116 0.000 1.166 433 M CA -0.796 54.627 55.300 0.205 0.000 0.875 433 M CB 2.255 34.952 32.600 0.162 0.000 1.732 433 M HN 0.364 nan 8.290 nan 0.000 0.504 434 L N 2.772 124.126 121.223 0.219 0.000 2.322 434 L HA 0.689 5.027 4.340 -0.004 0.000 0.281 434 L C -1.024 175.955 176.870 0.181 0.000 1.014 434 L CA -0.448 54.477 54.840 0.141 0.000 0.815 434 L CB 1.899 44.025 42.059 0.111 0.000 1.247 434 L HN 0.804 nan 8.230 nan 0.000 0.421 435 M N 2.777 122.462 119.600 0.142 0.000 2.250 435 M HA 0.265 4.743 4.480 -0.004 0.000 0.344 435 M C -0.462 176.076 176.300 0.396 0.000 1.150 435 M CA -0.285 55.069 55.300 0.090 0.000 1.147 435 M CB 0.584 33.107 32.600 -0.127 0.000 1.498 435 M HN 0.576 nan 8.290 nan 0.000 0.461 436 D N 1.491 122.236 120.400 0.575 0.000 2.317 436 D HA 0.219 4.857 4.640 -0.004 0.000 0.234 436 D C 0.338 176.691 176.300 0.089 0.000 1.112 436 D CA -0.044 54.049 54.000 0.156 0.000 0.840 436 D CB 0.932 41.688 40.800 -0.075 0.000 1.078 436 D HN 0.526 nan 8.370 nan 0.000 0.486 437 Q N 2.198 121.995 119.800 -0.005 0.000 2.451 437 Q HA 0.183 4.521 4.340 -0.004 0.000 0.206 437 Q C 1.065 177.030 176.000 -0.058 0.000 0.947 437 Q CA -0.056 55.739 55.803 -0.013 0.000 0.937 437 Q CB 0.613 29.363 28.738 0.020 0.000 1.025 437 Q HN 0.540 nan 8.270 nan 0.000 0.511 438 G N 0.648 109.378 108.800 -0.117 0.000 2.636 438 G HA2 0.072 4.030 3.960 -0.004 0.000 0.246 438 G HA3 0.072 4.030 3.960 -0.004 0.000 0.246 438 G C 0.770 175.612 174.900 -0.097 0.000 1.216 438 G CA -0.081 44.947 45.100 -0.119 0.000 0.854 438 G HN 0.256 nan 8.290 nan 0.000 0.572 439 S N -0.753 114.898 115.700 -0.081 0.000 2.507 439 S HA -0.139 4.329 4.470 -0.004 0.000 0.235 439 S C 2.153 176.702 174.600 -0.086 0.000 0.988 439 S CA 1.112 59.270 58.200 -0.070 0.000 0.944 439 S CB -0.191 62.976 63.200 -0.055 0.000 0.762 439 S HN 0.861 nan 8.310 nan 0.000 0.526 440 S N 0.569 116.204 115.700 -0.107 0.000 2.562 440 S HA 0.193 4.661 4.470 -0.004 0.000 0.221 440 S C 0.619 175.119 174.600 -0.167 0.000 0.975 440 S CA -0.236 57.893 58.200 -0.117 0.000 0.918 440 S CB -0.523 62.610 63.200 -0.112 0.000 0.772 440 S HN 0.323 nan 8.310 nan 0.000 0.531 441 R N 1.190 121.567 120.500 -0.205 0.000 3.038 441 R HA -0.134 4.203 4.340 -0.004 0.000 0.242 441 R C -0.151 175.831 176.300 -0.531 0.000 0.866 441 R CA 0.548 56.415 56.100 -0.388 0.000 0.601 441 R CB -1.915 28.181 30.300 -0.339 0.000 1.107 441 R HN 0.568 nan 8.270 nan 0.000 0.492 442 R N 1.998 122.298 120.500 -0.334 0.000 3.785 442 R HA 0.101 4.438 4.340 -0.004 0.000 0.255 442 R C -0.297 176.003 176.300 0.001 0.000 1.485 442 R CA -0.555 55.438 56.100 -0.180 0.000 1.555 442 R CB 0.136 30.382 30.300 -0.089 0.000 1.362 442 R HN 0.303 nan 8.270 nan 0.000 0.702 443 H N 1.689 120.821 119.070 0.104 0.000 2.871 443 H HA 0.019 4.573 4.556 -0.003 0.000 0.355 443 H C 0.141 175.562 175.328 0.154 0.000 1.092 443 H CA 0.308 56.461 56.048 0.174 0.000 1.420 443 H CB 0.701 30.527 29.762 0.107 0.000 1.400 443 H HN 0.317 nan 8.280 nan 0.000 0.604 444 L N 1.566 122.965 121.223 0.292 0.000 2.307 444 L HA 0.593 4.931 4.340 -0.004 0.000 0.284 444 L C 0.837 177.796 176.870 0.147 0.000 1.023 444 L CA -0.359 54.538 54.840 0.095 0.000 0.810 444 L CB 1.833 43.837 42.059 -0.090 0.000 1.231 444 L HN 0.752 nan 8.230 nan 0.000 0.423 445 G N 1.357 110.199 108.800 0.069 0.000 2.576 445 G HA2 0.505 4.463 3.960 -0.004 0.000 0.290 445 G HA3 0.505 4.463 3.960 -0.004 0.000 0.290 445 G C -2.482 172.482 174.900 0.106 0.000 1.442 445 G CA -0.246 44.989 45.100 0.224 0.000 0.792 445 G HN 0.469 nan 8.290 nan 0.000 0.491 446 D N -1.263 119.278 120.400 0.235 0.000 2.717 446 D HA 0.693 5.331 4.640 -0.004 0.000 0.223 446 D C -0.240 176.147 176.300 0.145 0.000 1.240 446 D CA 0.254 54.348 54.000 0.155 0.000 0.801 446 D CB 2.064 42.954 40.800 0.151 0.000 1.556 446 D HN 0.782 nan 8.370 nan 0.000 0.462 447 A N 1.061 123.924 122.820 0.073 0.000 2.387 447 A HA 0.954 5.271 4.320 -0.004 0.000 0.303 447 A C -1.290 176.338 177.584 0.073 0.000 1.145 447 A CA -0.603 51.406 52.037 -0.047 0.000 0.801 447 A CB 0.818 19.770 19.000 -0.080 0.000 1.342 447 A HN 0.698 nan 8.150 nan 0.000 0.440 448 F N -1.968 117.982 119.950 0.001 0.000 2.741 448 F HA 0.806 5.331 4.527 -0.004 0.000 0.313 448 F C -1.092 174.676 175.800 -0.052 0.000 1.153 448 F CA -1.381 56.618 58.000 -0.001 0.000 0.931 448 F CB 1.357 40.384 39.000 0.045 0.000 1.335 448 F HN 0.413 nan 8.300 nan 0.000 0.460 449 K N 2.376 122.972 120.400 0.327 0.000 2.339 449 K HA 0.614 4.932 4.320 -0.004 0.000 0.264 449 K C -2.865 173.810 176.600 0.125 0.000 0.986 449 K CA -2.287 54.076 56.287 0.126 0.000 0.866 449 K CB 1.095 33.618 32.500 0.039 0.000 1.103 449 K HN 0.374 nan 8.250 nan 0.000 0.441 450 P HA -0.125 nan 4.420 nan 0.000 0.263 450 P C -0.988 176.230 177.300 -0.137 0.000 1.168 450 P CA 0.228 63.003 63.100 -0.542 0.000 0.759 450 P CB 0.403 31.440 31.700 -1.106 0.000 0.782 451 D N 4.840 125.331 120.400 0.151 0.000 2.339 451 D HA 0.068 4.706 4.640 -0.004 0.000 0.241 451 D C -1.160 175.315 176.300 0.292 0.000 1.183 451 D CA -2.372 51.757 54.000 0.214 0.000 0.859 451 D CB 0.594 41.530 40.800 0.227 0.000 1.067 451 D HN 0.169 nan 8.370 nan 0.000 0.484 452 P HA -0.198 nan 4.420 nan 0.000 0.217 452 P C 0.264 177.687 177.300 0.204 0.000 1.151 452 P CA 1.219 64.433 63.100 0.190 0.000 0.849 452 P CB 0.280 32.050 31.700 0.117 0.000 0.787 453 N N -0.877 117.921 118.700 0.162 0.000 2.461 453 N HA -0.003 4.734 4.740 -0.004 0.000 0.188 453 N C 0.656 176.241 175.510 0.125 0.000 1.134 453 N CA 0.137 53.263 53.050 0.126 0.000 0.878 453 N CB -0.238 38.301 38.487 0.087 0.000 0.972 453 N HN 0.072 nan 8.380 nan 0.000 0.456 454 S N 0.011 115.822 115.700 0.185 0.000 2.545 454 S HA 0.119 4.587 4.470 -0.004 0.000 0.275 454 S C 1.191 175.813 174.600 0.037 0.000 1.299 454 S CA -0.745 57.517 58.200 0.103 0.000 1.048 454 S CB 0.458 63.735 63.200 0.128 0.000 0.938 454 S HN 0.375 nan 8.310 nan 0.000 0.496 455 S N 3.492 119.169 115.700 -0.039 0.000 2.603 455 S HA -0.003 4.465 4.470 -0.004 0.000 0.229 455 S C 1.325 175.840 174.600 -0.142 0.000 0.972 455 S CA 0.480 58.646 58.200 -0.056 0.000 0.935 455 S CB -0.127 63.039 63.200 -0.057 0.000 0.769 455 S HN 0.544 nan 8.310 nan 0.000 0.536 456 S N 0.697 116.199 115.700 -0.330 0.000 2.486 456 S HA 0.305 4.773 4.470 -0.004 0.000 0.220 456 S C 0.293 174.593 174.600 -0.499 0.000 1.011 456 S CA 0.093 57.964 58.200 -0.549 0.000 0.921 456 S CB -0.208 62.439 63.200 -0.921 0.000 0.785 456 S HN 0.653 nan 8.310 nan 0.000 0.517 457 F N 2.261 122.324 119.950 0.188 0.000 2.647 457 F HA 0.355 4.880 4.527 -0.003 0.000 0.300 457 F C 0.493 176.538 175.800 0.409 0.000 1.106 457 F CA -0.993 57.197 58.000 0.316 0.000 1.313 457 F CB -0.383 38.836 39.000 0.364 0.000 1.007 457 F HN -0.031 nan 8.300 nan 0.000 0.536 458 K N -0.136 120.466 120.400 0.337 0.000 2.109 458 K HA 0.288 4.606 4.320 -0.004 0.000 0.243 458 K C -0.013 176.571 176.600 -0.026 0.000 1.006 458 K CA -0.964 55.473 56.287 0.250 0.000 0.917 458 K CB 0.778 33.331 32.500 0.089 0.000 1.081 458 K HN -0.056 nan 8.250 nan 0.000 0.468 459 K N 1.617 121.760 120.400 -0.429 0.000 2.430 459 K HA 0.058 4.376 4.320 -0.004 0.000 0.280 459 K C -2.097 174.097 176.600 -0.676 0.000 1.063 459 K CA -1.333 54.147 56.287 -1.346 0.000 1.071 459 K CB -0.202 31.594 32.500 -1.173 0.000 0.899 459 K HN 0.380 nan 8.250 nan 0.000 0.473 460 P HA -0.085 nan 4.420 nan 0.000 0.266 460 P C -0.338 176.836 177.300 -0.210 0.000 1.186 460 P CA 0.196 63.139 63.100 -0.262 0.000 0.767 460 P CB 0.833 32.442 31.700 -0.151 0.000 0.820 461 T N 0.190 114.661 114.554 -0.139 0.000 3.098 461 T HA 0.227 4.575 4.350 -0.004 0.000 0.246 461 T C 0.868 175.520 174.700 -0.081 0.000 0.983 461 T CA 0.686 62.721 62.100 -0.107 0.000 1.094 461 T CB -0.051 68.762 68.868 -0.091 0.000 1.035 461 T HN 0.513 nan 8.240 nan 0.000 0.456 462 G N 0.324 109.079 108.800 -0.075 0.000 2.583 462 G HA2 0.365 4.322 3.960 -0.004 0.000 0.280 462 G HA3 0.365 4.322 3.960 -0.004 0.000 0.280 462 G C 0.526 175.389 174.900 -0.062 0.000 1.376 462 G CA -0.256 44.806 45.100 -0.063 0.000 1.043 462 G HN 0.048 nan 8.290 nan 0.000 0.538 463 E N -0.771 119.393 120.200 -0.061 0.000 2.058 463 E HA -0.077 4.271 4.350 -0.004 0.000 0.194 463 E C 0.780 177.341 176.600 -0.065 0.000 0.997 463 E CA 1.185 57.548 56.400 -0.062 0.000 0.801 463 E CB -0.084 29.571 29.700 -0.076 0.000 0.746 463 E HN 0.354 nan 8.360 nan 0.000 0.450 464 M N -0.401 119.156 119.600 -0.072 0.000 2.572 464 M HA 0.303 4.781 4.480 -0.004 0.000 0.299 464 M C -0.222 176.034 176.300 -0.074 0.000 1.205 464 M CA -0.464 54.793 55.300 -0.072 0.000 0.876 464 M CB 2.406 34.968 32.600 -0.062 0.000 1.728 464 M HN -0.215 nan 8.290 nan 0.000 0.458 465 N N 0.365 119.012 118.700 -0.088 0.000 2.476 465 N HA 0.477 5.214 4.740 -0.004 0.000 0.287 465 N C -0.846 174.597 175.510 -0.111 0.000 1.262 465 N CA -0.909 52.079 53.050 -0.103 0.000 0.980 465 N CB 0.957 39.374 38.487 -0.117 0.000 1.163 465 N HN 0.397 nan 8.380 nan 0.000 0.592 466 I N 1.690 122.180 120.570 -0.134 0.000 2.598 466 I HA 0.007 4.175 4.170 -0.004 0.000 0.284 466 I C 0.755 176.776 176.117 -0.160 0.000 1.140 466 I CA -0.029 61.187 61.300 -0.140 0.000 1.420 466 I CB -0.372 37.540 38.000 -0.145 0.000 1.387 466 I HN 0.505 nan 8.210 nan 0.000 0.553 467 A N 5.671 128.409 122.820 -0.137 0.000 2.511 467 A HA 0.303 4.621 4.320 -0.004 0.000 0.242 467 A C 0.454 178.024 177.584 -0.023 0.000 1.069 467 A CA 0.053 52.042 52.037 -0.079 0.000 0.763 467 A CB 0.244 19.160 19.000 -0.139 0.000 1.001 467 A HN 0.717 nan 8.150 nan 0.000 0.498 468 S N 1.275 117.105 115.700 0.216 0.000 2.614 468 S HA 0.755 5.223 4.470 -0.004 0.000 0.288 468 S C 0.180 175.089 174.600 0.514 0.000 1.137 468 S CA 0.327 58.698 58.200 0.286 0.000 0.992 468 S CB 0.954 64.179 63.200 0.041 0.000 1.026 468 S HN 1.925 nan 8.310 nan 0.000 0.486 469 G N 2.319 111.402 108.800 0.471 0.000 2.947 469 G HA2 0.327 4.285 3.960 -0.004 0.000 0.115 469 G HA3 0.327 4.285 3.960 -0.004 0.000 0.115 469 G C -1.403 173.498 174.900 0.001 0.000 1.214 469 G CA 0.094 45.338 45.100 0.239 0.000 1.324 469 G HN 0.889 nan 8.290 nan 0.000 0.645 470 C N 1.875 121.014 119.300 -0.269 0.000 2.455 470 C HA 0.500 4.957 4.460 -0.004 0.000 0.321 470 C C -1.574 173.242 174.990 -0.290 0.000 1.102 470 C CA -0.719 58.239 59.018 -0.101 0.000 1.413 470 C CB 1.624 29.535 27.740 0.285 0.000 1.952 470 C HN 0.466 nan 8.230 nan 0.000 0.428 471 P HA -0.090 nan 4.420 nan 0.000 0.218 471 P C 0.835 178.085 177.300 -0.083 0.000 1.149 471 P CA 1.339 64.378 63.100 -0.100 0.000 0.817 471 P CB 0.114 31.831 31.700 0.028 0.000 0.785 472 V N -4.895 114.980 119.914 -0.065 0.000 2.776 472 V HA 0.301 4.419 4.120 -0.004 0.000 0.332 472 V C 0.984 177.206 176.094 0.214 0.000 1.201 472 V CA -0.471 61.791 62.300 -0.064 0.000 1.401 472 V CB -1.368 30.301 31.823 -0.256 0.000 1.552 472 V HN -0.115 nan 8.190 nan 0.000 0.605 473 F N 2.377 122.353 119.950 0.044 0.000 2.051 473 F HA 0.143 4.668 4.527 -0.003 0.000 0.296 473 F C 0.943 176.763 175.800 0.033 0.000 1.122 473 F CA 1.710 59.717 58.000 0.012 0.000 1.201 473 F CB 0.518 39.487 39.000 -0.053 0.000 0.978 473 F HN 0.245 nan 8.300 nan 0.000 0.472 474 V N -0.475 119.517 119.914 0.131 0.000 2.841 474 V HA 0.640 4.758 4.120 -0.004 0.000 0.310 474 V C -0.396 175.560 176.094 -0.231 0.000 1.090 474 V CA -1.231 61.008 62.300 -0.101 0.000 0.930 474 V CB 1.047 32.806 31.823 -0.107 0.000 1.014 474 V HN 0.262 nan 8.190 nan 0.000 0.425 475 A N 2.143 124.689 122.820 -0.457 0.000 2.450 475 A HA 0.287 4.605 4.320 -0.004 0.000 0.255 475 A C 1.073 178.512 177.584 -0.242 0.000 1.096 475 A CA -0.040 51.628 52.037 -0.615 0.000 0.778 475 A CB 0.187 18.919 19.000 -0.446 0.000 1.031 475 A HN 0.969 nan 8.150 nan 0.000 0.494 476 Q N 1.259 120.980 119.800 -0.132 0.000 2.173 476 Q HA -0.234 4.104 4.340 -0.004 0.000 0.208 476 Q C 2.237 178.230 176.000 -0.011 0.000 0.989 476 Q CA 2.242 58.040 55.803 -0.009 0.000 0.872 476 Q CB -0.426 28.340 28.738 0.048 0.000 0.909 476 Q HN 1.075 nan 8.270 nan 0.000 0.420 477 T N -1.122 113.408 114.554 -0.039 0.000 2.614 477 T HA -0.139 4.209 4.350 -0.004 0.000 0.263 477 T C 2.013 176.699 174.700 -0.022 0.000 1.055 477 T CA 1.553 63.640 62.100 -0.021 0.000 1.162 477 T CB -0.749 68.102 68.868 -0.028 0.000 0.863 477 T HN 0.082 nan 8.240 nan 0.000 0.414 478 V N 2.172 122.054 119.914 -0.053 0.000 2.277 478 V HA -0.173 3.945 4.120 -0.004 0.000 0.253 478 V C 2.735 178.832 176.094 0.006 0.000 1.067 478 V CA 2.242 64.523 62.300 -0.031 0.000 1.047 478 V CB -1.145 30.624 31.823 -0.089 0.000 0.649 478 V HN 0.550 nan 8.190 nan 0.000 0.447 479 L N 0.531 121.717 121.223 -0.062 0.000 1.970 479 L HA -0.219 4.118 4.340 -0.004 0.000 0.212 479 L C 2.364 179.246 176.870 0.020 0.000 1.071 479 L CA 2.195 56.998 54.840 -0.063 0.000 0.751 479 L CB -0.838 41.178 42.059 -0.072 0.000 0.889 479 L HN 0.426 nan 8.230 nan 0.000 0.432 480 E N -0.843 119.353 120.200 -0.006 0.000 2.418 480 E HA -0.104 4.244 4.350 -0.004 0.000 0.197 480 E C 1.442 178.045 176.600 0.004 0.000 1.026 480 E CA 0.587 56.974 56.400 -0.022 0.000 0.862 480 E CB -0.113 29.601 29.700 0.023 0.000 0.799 480 E HN 0.599 nan 8.360 nan 0.000 0.518 481 N N 0.341 119.059 118.700 0.030 0.000 2.439 481 N HA -0.005 4.733 4.740 -0.004 0.000 0.176 481 N C 1.038 176.566 175.510 0.029 0.000 1.029 481 N CA 0.533 53.597 53.050 0.024 0.000 0.886 481 N CB 0.044 38.543 38.487 0.020 0.000 1.057 481 N HN 0.047 nan 8.380 nan 0.000 0.437 482 G N 0.383 109.239 108.800 0.092 0.000 2.570 482 G HA2 0.141 4.099 3.960 -0.004 0.000 0.276 482 G HA3 0.141 4.099 3.960 -0.004 0.000 0.276 482 G C 0.672 175.525 174.900 -0.078 0.000 1.346 482 G CA 0.145 45.267 45.100 0.036 0.000 1.034 482 G HN 0.224 nan 8.290 nan 0.000 0.512 483 T N -2.564 111.815 114.554 -0.291 0.000 3.278 483 T HA 0.109 4.456 4.350 -0.004 0.000 0.251 483 T C 1.188 175.718 174.700 -0.284 0.000 1.039 483 T CA 0.098 62.045 62.100 -0.255 0.000 0.935 483 T CB -0.360 68.365 68.868 -0.238 0.000 1.034 483 T HN 0.407 nan 8.240 nan 0.000 0.575 484 Y N 1.587 121.870 120.300 -0.029 0.000 2.293 484 Y HA 0.289 4.837 4.550 -0.003 0.000 0.291 484 Y C 1.277 177.149 175.900 -0.047 0.000 1.137 484 Y CA -0.191 57.899 58.100 -0.017 0.000 1.202 484 Y CB -0.265 38.176 38.460 -0.031 0.000 0.990 484 Y HN 0.340 nan 8.280 nan 0.000 0.537 485 I N 1.021 121.598 120.570 0.013 0.000 2.428 485 I HA 0.309 4.477 4.170 -0.004 0.000 0.296 485 I C -0.187 175.908 176.117 -0.037 0.000 0.985 485 I CA -0.746 60.505 61.300 -0.083 0.000 1.260 485 I CB 1.632 39.483 38.000 -0.248 0.000 1.389 485 I HN -0.108 nan 8.210 nan 0.000 0.484 486 K N 4.613 125.011 120.400 -0.003 0.000 2.587 486 K HA 0.228 4.546 4.320 -0.004 0.000 0.256 486 K C -1.394 175.228 176.600 0.036 0.000 0.974 486 K CA -0.466 55.831 56.287 0.017 0.000 0.855 486 K CB 1.085 33.605 32.500 0.033 0.000 1.292 486 K HN 0.652 nan 8.250 nan 0.000 0.444 487 D N 2.958 123.372 120.400 0.023 0.000 2.800 487 D HA -0.168 4.470 4.640 -0.004 0.000 0.232 487 D C -0.793 175.524 176.300 0.028 0.000 1.137 487 D CA 1.748 55.766 54.000 0.030 0.000 0.718 487 D CB -0.863 39.964 40.800 0.046 0.000 1.084 487 D HN 0.885 nan 8.370 nan 0.000 0.432 488 D N -0.905 119.508 120.400 0.022 0.000 2.699 488 D HA -0.205 4.433 4.640 -0.004 0.000 0.239 488 D C -0.760 175.561 176.300 0.035 0.000 1.136 488 D CA 1.887 55.913 54.000 0.043 0.000 0.668 488 D CB -0.745 40.086 40.800 0.053 0.000 1.060 488 D HN 0.532 nan 8.370 nan 0.000 0.429 489 T N -0.995 113.555 114.554 -0.006 0.000 3.047 489 T HA 0.593 4.941 4.350 -0.004 0.000 0.340 489 T C -0.534 174.099 174.700 -0.112 0.000 1.421 489 T CA -0.508 61.544 62.100 -0.079 0.000 1.090 489 T CB 0.879 69.671 68.868 -0.127 0.000 1.292 489 T HN 0.396 nan 8.240 nan 0.000 0.480 490 I N 0.213 120.654 120.570 -0.216 0.000 3.002 490 I HA 0.887 5.055 4.170 -0.004 0.000 0.310 490 I C -1.610 174.290 176.117 -0.362 0.000 1.087 490 I CA -1.471 59.745 61.300 -0.140 0.000 1.017 490 I CB 2.132 40.080 38.000 -0.087 0.000 1.226 490 I HN 0.507 nan 8.210 nan 0.000 0.443 491 F N 3.476 123.387 119.950 -0.066 0.000 2.493 491 F HA 0.629 5.154 4.527 -0.004 0.000 0.329 491 F C -0.229 175.520 175.800 -0.085 0.000 1.126 491 F CA -0.471 57.483 58.000 -0.076 0.000 0.937 491 F CB 1.884 40.860 39.000 -0.040 0.000 1.146 491 F HN 0.242 nan 8.300 nan 0.000 0.442 492 I N 3.483 124.071 120.570 0.031 0.000 2.412 492 I HA 0.394 4.562 4.170 -0.004 0.000 0.296 492 I C -0.532 175.632 176.117 0.079 0.000 0.987 492 I CA -0.743 60.566 61.300 0.014 0.000 1.180 492 I CB 1.971 39.924 38.000 -0.078 0.000 1.340 492 I HN 0.492 nan 8.210 nan 0.000 0.455 493 K N 5.715 126.128 120.400 0.022 0.000 2.397 493 K HA 0.710 5.028 4.320 -0.004 0.000 0.253 493 K C -1.730 174.838 176.600 -0.054 0.000 0.932 493 K CA -0.548 55.728 56.287 -0.018 0.000 0.795 493 K CB 2.029 34.508 32.500 -0.035 0.000 1.159 493 K HN 0.380 nan 8.250 nan 0.000 0.424 494 V N 5.450 125.291 119.914 -0.122 0.000 2.555 494 V HA 0.525 4.643 4.120 -0.004 0.000 0.302 494 V C -0.408 175.645 176.094 -0.069 0.000 1.038 494 V CA -0.821 61.412 62.300 -0.112 0.000 0.887 494 V CB 1.646 33.380 31.823 -0.149 0.000 0.991 494 V HN 0.699 nan 8.190 nan 0.000 0.434 495 I N 4.263 124.817 120.570 -0.027 0.000 2.476 495 I HA 0.401 4.569 4.170 -0.004 0.000 0.281 495 I C -0.737 175.377 176.117 -0.004 0.000 1.040 495 I CA -0.604 60.704 61.300 0.014 0.000 1.094 495 I CB 1.978 39.968 38.000 -0.017 0.000 1.219 495 I HN 0.288 nan 8.210 nan 0.000 0.450 496 V N 4.396 124.369 119.914 0.098 0.000 2.407 496 V HA 0.165 4.283 4.120 -0.004 0.000 0.278 496 V C -0.022 176.080 176.094 0.014 0.000 1.037 496 V CA -0.522 61.801 62.300 0.037 0.000 0.900 496 V CB 1.764 33.682 31.823 0.158 0.000 0.983 496 V HN 0.670 nan 8.190 nan 0.000 0.459 497 D N 3.367 123.734 120.400 -0.055 0.000 2.371 497 D HA 0.186 4.823 4.640 -0.004 0.000 0.256 497 D C 1.116 177.382 176.300 -0.057 0.000 1.193 497 D CA 0.646 54.610 54.000 -0.061 0.000 0.881 497 D CB 1.433 42.175 40.800 -0.096 0.000 1.143 497 D HN 0.745 nan 8.370 nan 0.000 0.473 498 T N -0.513 114.026 114.554 -0.025 0.000 3.026 498 T HA -0.030 4.318 4.350 -0.004 0.000 0.245 498 T C 1.990 176.674 174.700 -0.026 0.000 1.004 498 T CA 0.494 62.585 62.100 -0.015 0.000 1.069 498 T CB -0.632 68.245 68.868 0.016 0.000 1.005 498 T HN 0.342 nan 8.240 nan 0.000 0.472 499 S N 2.532 118.218 115.700 -0.025 0.000 2.389 499 S HA -0.195 4.273 4.470 -0.004 0.000 0.231 499 S C 0.501 175.081 174.600 -0.033 0.000 1.052 499 S CA 1.607 59.792 58.200 -0.024 0.000 1.053 499 S CB -1.232 61.955 63.200 -0.021 0.000 0.886 499 S HN 0.587 nan 8.310 nan 0.000 0.456 500 D N 2.757 123.128 120.400 -0.048 0.000 2.608 500 D HA 0.549 5.186 4.640 -0.004 0.000 0.224 500 D C -0.629 175.630 176.300 -0.068 0.000 1.123 500 D CA -0.049 53.917 54.000 -0.057 0.000 1.030 500 D CB 0.117 40.876 40.800 -0.068 0.000 1.093 500 D HN 0.553 nan 8.370 nan 0.000 0.497 501 L N -1.408 119.785 121.223 -0.050 0.000 3.349 501 L HA 0.410 4.748 4.340 -0.004 0.000 0.265 501 L C -3.113 173.737 176.870 -0.033 0.000 0.964 501 L CA -1.773 53.037 54.840 -0.050 0.000 1.103 501 L CB 0.519 42.544 42.059 -0.056 0.000 1.838 501 L HN -0.204 nan 8.230 nan 0.000 0.527 502 P HA 0.170 nan 4.420 nan 0.000 0.257 502 P C -0.951 176.337 177.300 -0.019 0.000 1.189 502 P CA 0.454 63.541 63.100 -0.020 0.000 0.780 502 P CB 0.204 31.892 31.700 -0.019 0.000 0.772 503 D N 3.621 124.014 120.400 -0.010 0.000 2.329 503 D HA 0.270 4.908 4.640 -0.004 0.000 0.246 503 D C -1.626 174.677 176.300 0.006 0.000 1.111 503 D CA -1.262 52.736 54.000 -0.003 0.000 0.941 503 D CB -0.423 40.377 40.800 0.001 0.000 1.169 503 D HN 0.125 nan 8.370 nan 0.000 0.441 504 P HA 0.000 nan 4.420 nan 0.000 0.216 504 P CA 0.000 63.118 63.100 0.029 0.000 0.800 504 P CB 0.000 31.741 31.700 0.069 0.000 0.726