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 3fqh_1_A DATA FIRST_RESID 363 DATA SEQUENCE VYLDRKLLTL EDKELGXXXX XTVKKGYYQM KKVVKTVAVK ILKXXXXXPA DATA SEQUENCE LKDELLAEAN VMQQLDNPYI VRMIGICEAE SWMLVMEMAE LGPLNKYLQQ DATA SEQUENCE NRHVKDKNII ELVHQVSMGM KYLEESNFVH RDLAARNVLL VTQHYAKISD DATA SEQUENCE FGLSKALRAD ENYYKAQTHG KWPVKWYAPE CINYYKFSSK SDVWSFGVLM DATA SEQUENCE WEAFSYGQKP YRGMKGSEVT AMLEKGERMG CPAGCPREMY DLMNLCWTYD DATA SEQUENCE VENRPGFAAV ELRLRNYYYD VV 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 363 V HA 0.000 nan 4.120 nan 0.000 0.244 363 V C 0.000 176.038 176.094 -0.094 0.000 1.182 363 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 363 V CB 0.000 31.754 31.823 -0.115 0.000 1.184 364 Y N 2.333 122.646 120.300 0.023 0.000 2.404 364 Y HA 0.747 5.129 4.550 -0.279 0.000 0.344 364 Y C 0.518 176.430 175.900 0.020 0.000 0.995 364 Y CA -0.369 57.750 58.100 0.032 0.000 1.201 364 Y CB 1.178 39.668 38.460 0.050 0.000 1.151 364 Y HN 0.231 nan 8.280 nan 0.000 0.517 365 L N 2.967 124.242 121.223 0.087 0.000 2.360 365 L HA 0.323 4.494 4.340 -0.282 0.000 0.271 365 L C -0.111 176.848 176.870 0.148 0.000 1.057 365 L CA -0.975 53.911 54.840 0.076 0.000 0.803 365 L CB 0.902 42.862 42.059 -0.165 0.000 1.207 365 L HN 0.499 nan 8.230 nan 0.000 0.445 366 D N 0.691 121.235 120.400 0.239 0.000 2.317 366 D HA 0.076 4.546 4.640 -0.282 0.000 0.252 366 D C 0.817 177.230 176.300 0.187 0.000 1.174 366 D CA -0.269 53.833 54.000 0.170 0.000 0.866 366 D CB 1.311 42.187 40.800 0.128 0.000 1.127 366 D HN 0.314 nan 8.370 nan 0.000 0.467 367 R N 3.789 124.347 120.500 0.097 0.000 2.120 367 R HA -0.063 4.108 4.340 -0.282 0.000 0.234 367 R C 1.502 177.843 176.300 0.069 0.000 1.123 367 R CA 1.575 57.720 56.100 0.075 0.000 0.975 367 R CB -0.032 30.279 30.300 0.017 0.000 0.866 367 R HN 0.417 nan 8.270 nan 0.000 0.446 368 K N 0.003 120.429 120.400 0.043 0.000 2.063 368 K HA -0.112 4.039 4.320 -0.282 0.000 0.208 368 K C 1.571 178.169 176.600 -0.004 0.000 1.048 368 K CA 1.610 57.906 56.287 0.015 0.000 0.928 368 K CB -0.193 32.307 32.500 0.000 0.000 0.713 368 K HN 0.259 nan 8.250 nan 0.000 0.442 369 L N 1.067 122.275 121.223 -0.026 0.000 2.627 369 L HA 0.084 4.255 4.340 -0.282 0.000 0.233 369 L C 0.326 177.109 176.870 -0.144 0.000 1.144 369 L CA -0.265 54.460 54.840 -0.191 0.000 0.892 369 L CB -0.099 41.686 42.059 -0.455 0.000 1.039 369 L HN 0.082 nan 8.230 nan 0.000 0.442 370 L N -0.057 121.236 121.223 0.117 0.000 2.325 370 L HA 0.440 4.611 4.340 -0.282 0.000 0.281 370 L C -0.316 176.639 176.870 0.143 0.000 1.004 370 L CA 0.195 55.183 54.840 0.245 0.000 0.823 370 L CB 1.768 44.014 42.059 0.311 0.000 1.236 370 L HN -0.185 nan 8.230 nan 0.000 0.415 371 T N 6.357 121.011 114.554 0.166 0.000 2.758 371 T HA 0.546 4.727 4.350 -0.282 0.000 0.285 371 T C -0.301 174.482 174.700 0.138 0.000 0.981 371 T CA -0.236 61.967 62.100 0.171 0.000 0.965 371 T CB 0.630 69.647 68.868 0.248 0.000 0.927 371 T HN 0.391 nan 8.240 nan 0.000 0.448 372 L N 3.238 124.511 121.223 0.083 0.000 2.296 372 L HA 0.417 4.588 4.340 -0.282 0.000 0.286 372 L C 0.814 177.712 176.870 0.048 0.000 1.023 372 L CA -0.902 53.954 54.840 0.026 0.000 0.812 372 L CB 1.204 43.271 42.059 0.012 0.000 1.223 372 L HN 0.510 nan 8.230 nan 0.000 0.421 373 E N 1.711 121.923 120.200 0.020 0.000 2.392 373 E HA -0.036 4.144 4.350 -0.282 0.000 0.264 373 E C -0.242 176.372 176.600 0.024 0.000 1.024 373 E CA -0.063 56.365 56.400 0.046 0.000 0.903 373 E CB 1.189 30.906 29.700 0.029 0.000 0.963 373 E HN 0.585 nan 8.360 nan 0.000 0.432 374 D N 1.496 121.915 120.400 0.032 0.000 2.340 374 D HA -0.027 4.444 4.640 -0.282 0.000 0.220 374 D C -0.318 175.993 176.300 0.017 0.000 1.039 374 D CA 0.217 54.230 54.000 0.021 0.000 0.866 374 D CB -0.002 40.812 40.800 0.023 0.000 0.913 374 D HN 0.065 nan 8.370 nan 0.000 0.523 375 K N 1.099 121.511 120.400 0.019 0.000 2.349 375 K HA 0.165 4.316 4.320 -0.282 0.000 0.289 375 K C 0.064 176.668 176.600 0.005 0.000 1.064 375 K CA -0.222 56.075 56.287 0.016 0.000 0.947 375 K CB 1.092 33.606 32.500 0.023 0.000 1.007 375 K HN 0.098 nan 8.250 nan 0.000 0.478 376 E N 3.351 123.555 120.200 0.006 0.000 2.289 376 E HA 0.029 4.210 4.350 -0.282 0.000 0.278 376 E C 0.256 176.857 176.600 0.000 0.000 1.032 376 E CA -0.166 56.234 56.400 0.001 0.000 0.854 376 E CB 0.645 30.348 29.700 0.005 0.000 1.046 376 E HN 0.518 nan 8.360 nan 0.000 0.409 377 L N 2.868 124.087 121.223 -0.006 0.000 2.084 377 L HA 0.240 4.411 4.340 -0.282 0.000 0.202 377 L C 1.158 178.028 176.870 -0.001 0.000 1.074 377 L CA 0.935 55.772 54.840 -0.005 0.000 0.757 377 L CB 0.042 42.091 42.059 -0.016 0.000 0.918 377 L HN 0.635 nan 8.230 nan 0.000 0.444 385 V N 3.123 123.032 119.914 -0.008 0.000 2.427 385 V HA 0.650 4.601 4.120 -0.282 0.000 0.286 385 V C 0.086 176.167 176.094 -0.022 0.000 1.034 385 V CA -0.548 61.742 62.300 -0.017 0.000 0.893 385 V CB 1.567 33.378 31.823 -0.020 0.000 0.982 385 V HN 0.904 nan 8.190 nan 0.000 0.452 386 K N 3.127 123.508 120.400 -0.032 0.000 2.375 386 K HA 0.488 4.638 4.320 -0.282 0.000 0.249 386 K C -0.615 175.939 176.600 -0.078 0.000 0.942 386 K CA -0.956 55.304 56.287 -0.044 0.000 0.806 386 K CB 2.760 35.239 32.500 -0.034 0.000 1.227 386 K HN 0.559 nan 8.250 nan 0.000 0.430 387 K N 0.687 121.026 120.400 -0.101 0.000 2.258 387 K HA 0.378 4.528 4.320 -0.282 0.000 0.264 387 K C -0.240 176.185 176.600 -0.292 0.000 1.007 387 K CA -0.061 56.115 56.287 -0.185 0.000 0.941 387 K CB 0.790 33.187 32.500 -0.172 0.000 0.966 387 K HN 0.801 nan 8.250 nan 0.000 0.480 388 G N 1.470 109.990 108.800 -0.467 0.000 2.608 388 G HA2 0.456 4.247 3.960 -0.282 0.000 0.291 388 G HA3 0.456 4.247 3.960 -0.282 0.000 0.291 388 G C -2.147 172.324 174.900 -0.714 0.000 1.425 388 G CA -0.761 44.021 45.100 -0.530 0.000 0.787 388 G HN 0.500 nan 8.290 nan 0.000 0.484 389 Y N -0.838 119.502 120.300 0.068 0.000 2.406 389 Y HA 0.626 5.008 4.550 -0.279 0.000 0.340 389 Y C -1.207 174.770 175.900 0.127 0.000 0.975 389 Y CA -0.989 57.156 58.100 0.074 0.000 1.056 389 Y CB 2.591 41.072 38.460 0.035 0.000 1.210 389 Y HN 0.610 nan 8.280 nan 0.000 0.448 390 Y N 2.737 123.108 120.300 0.117 0.000 2.326 390 Y HA 0.384 4.766 4.550 -0.280 0.000 0.329 390 Y C -0.497 175.437 175.900 0.058 0.000 0.973 390 Y CA -1.303 56.836 58.100 0.065 0.000 1.162 390 Y CB 1.562 40.037 38.460 0.026 0.000 1.147 390 Y HN 0.678 nan 8.280 nan 0.000 0.456 391 Q N 6.316 125.844 119.800 -0.454 0.000 2.307 391 Q HA 0.277 4.448 4.340 -0.282 0.000 0.261 391 Q C -0.768 175.013 176.000 -0.365 0.000 1.051 391 Q CA 0.213 55.831 55.803 -0.308 0.000 0.911 391 Q CB 0.419 29.011 28.738 -0.242 0.000 1.227 391 Q HN 0.783 nan 8.270 nan 0.000 0.418 392 M N 2.819 122.350 119.600 -0.115 0.000 2.311 392 M HA 0.235 4.545 4.480 -0.282 0.000 0.214 392 M C 1.125 177.421 176.300 -0.007 0.000 0.868 392 M CA -0.515 54.786 55.300 0.001 0.000 1.766 392 M CB -0.238 32.417 32.600 0.091 0.000 1.121 392 M HN 0.505 nan 8.290 nan 0.000 0.870 393 K N 0.594 121.010 120.400 0.027 0.000 2.052 393 K HA -0.181 3.969 4.320 -0.282 0.000 0.215 393 K C 1.637 178.237 176.600 -0.001 0.000 1.053 393 K CA 2.097 58.394 56.287 0.016 0.000 0.934 393 K CB -0.058 32.455 32.500 0.022 0.000 0.717 393 K HN 0.400 nan 8.250 nan 0.000 0.450 394 K N -1.352 119.047 120.400 -0.002 0.000 2.645 394 K HA 0.099 4.250 4.320 -0.282 0.000 0.203 394 K C -0.718 175.875 176.600 -0.012 0.000 1.653 394 K CA 0.152 56.433 56.287 -0.009 0.000 1.138 394 K CB 1.157 33.654 32.500 -0.003 0.000 1.515 394 K HN 0.045 nan 8.250 nan 0.000 0.592 395 V N -0.809 119.103 119.914 -0.003 0.000 3.019 395 V HA 0.567 4.518 4.120 -0.282 0.000 0.317 395 V C 0.287 176.384 176.094 0.004 0.000 1.094 395 V CA -1.031 61.269 62.300 0.000 0.000 1.000 395 V CB 1.786 33.617 31.823 0.013 0.000 1.060 395 V HN -0.208 nan 8.190 nan 0.000 0.443 396 V N 1.647 121.568 119.914 0.011 0.000 2.775 396 V HA 0.357 4.308 4.120 -0.282 0.000 0.299 396 V C 0.254 176.398 176.094 0.083 0.000 1.062 396 V CA -0.045 62.280 62.300 0.042 0.000 1.063 396 V CB 1.417 33.270 31.823 0.049 0.000 0.994 396 V HN 1.065 nan 8.190 nan 0.000 0.483 397 K N 2.486 122.963 120.400 0.128 0.000 2.345 397 K HA 0.464 4.614 4.320 -0.282 0.000 0.255 397 K C -0.534 176.155 176.600 0.149 0.000 0.934 397 K CA -0.483 55.881 56.287 0.127 0.000 0.801 397 K CB 1.504 34.073 32.500 0.116 0.000 1.137 397 K HN 0.713 nan 8.250 nan 0.000 0.424 398 T N 3.105 117.732 114.554 0.121 0.000 2.834 398 T HA 0.274 4.454 4.350 -0.282 0.000 0.298 398 T C -0.282 174.419 174.700 0.001 0.000 0.966 398 T CA -0.562 61.583 62.100 0.075 0.000 1.141 398 T CB 0.440 69.356 68.868 0.080 0.000 0.905 398 T HN 0.427 nan 8.240 nan 0.000 0.535 399 V N 0.002 119.878 119.914 -0.063 0.000 2.962 399 V HA 1.001 4.951 4.120 -0.282 0.000 0.313 399 V C -0.473 175.555 176.094 -0.109 0.000 1.099 399 V CA -1.575 60.684 62.300 -0.069 0.000 0.971 399 V CB 1.723 33.517 31.823 -0.048 0.000 1.028 399 V HN 1.002 nan 8.190 nan 0.000 0.430 400 A N 2.403 125.172 122.820 -0.086 0.000 2.324 400 A HA 0.913 5.064 4.320 -0.282 0.000 0.330 400 A C -0.721 176.821 177.584 -0.070 0.000 1.165 400 A CA -0.739 51.249 52.037 -0.081 0.000 0.813 400 A CB 1.721 20.683 19.000 -0.063 0.000 1.197 400 A HN 1.451 nan 8.150 nan 0.000 0.484 401 V N 2.428 122.304 119.914 -0.062 0.000 2.483 401 V HA 0.337 4.288 4.120 -0.282 0.000 0.297 401 V C -0.055 176.022 176.094 -0.030 0.000 1.027 401 V CA -0.656 61.614 62.300 -0.049 0.000 0.855 401 V CB 1.635 33.429 31.823 -0.048 0.000 0.995 401 V HN 0.923 nan 8.190 nan 0.000 0.424 402 K N 5.283 125.671 120.400 -0.020 0.000 2.262 402 K HA 0.657 4.807 4.320 -0.282 0.000 0.282 402 K C -0.985 175.624 176.600 0.014 0.000 1.066 402 K CA -0.285 55.998 56.287 -0.005 0.000 0.901 402 K CB 0.596 33.093 32.500 -0.005 0.000 1.089 402 K HN 0.627 nan 8.250 nan 0.000 0.476 403 I N 4.792 125.373 120.570 0.018 0.000 2.474 403 I HA 0.285 4.285 4.170 -0.282 0.000 0.294 403 I C -0.098 176.047 176.117 0.046 0.000 1.005 403 I CA -1.014 60.307 61.300 0.035 0.000 1.113 403 I CB 1.603 39.615 38.000 0.020 0.000 1.289 403 I HN 0.378 nan 8.210 nan 0.000 0.436 404 L N 5.372 126.641 121.223 0.077 0.000 2.436 404 L HA 0.372 4.543 4.340 -0.282 0.000 0.265 404 L C 0.286 177.192 176.870 0.059 0.000 1.168 404 L CA -0.113 54.774 54.840 0.078 0.000 0.815 404 L CB 0.774 42.912 42.059 0.132 0.000 1.109 404 L HN 0.716 nan 8.230 nan 0.000 0.462 412 A N 0.360 123.170 122.820 -0.018 0.000 1.930 412 A HA 0.094 4.244 4.320 -0.282 0.000 0.215 412 A C 2.048 179.610 177.584 -0.037 0.000 1.176 412 A CA 1.604 53.626 52.037 -0.025 0.000 0.632 412 A CB -0.582 18.409 19.000 -0.015 0.000 0.819 412 A HN 0.147 nan 8.150 nan 0.000 0.445 413 L N -0.417 120.788 121.223 -0.030 0.000 2.375 413 L HA 0.090 4.261 4.340 -0.282 0.000 0.215 413 L C 2.138 178.965 176.870 -0.072 0.000 1.108 413 L CA 1.428 56.247 54.840 -0.035 0.000 0.830 413 L CB -0.334 41.720 42.059 -0.008 0.000 0.959 413 L HN 0.401 nan 8.230 nan 0.000 0.457 414 K N -0.263 120.076 120.400 -0.101 0.000 2.026 414 K HA -0.195 3.955 4.320 -0.282 0.000 0.208 414 K C 1.364 177.784 176.600 -0.300 0.000 1.048 414 K CA 1.893 58.033 56.287 -0.245 0.000 0.929 414 K CB -0.111 32.239 32.500 -0.250 0.000 0.713 414 K HN 0.343 nan 8.250 nan 0.000 0.439 415 D N 0.668 120.949 120.400 -0.199 0.000 2.219 415 D HA -0.127 4.344 4.640 -0.282 0.000 0.205 415 D C 1.700 177.917 176.300 -0.140 0.000 0.970 415 D CA 1.055 54.952 54.000 -0.172 0.000 0.851 415 D CB 0.022 40.756 40.800 -0.109 0.000 0.943 415 D HN 0.435 nan 8.370 nan 0.000 0.488 416 E N 0.162 120.296 120.200 -0.112 0.000 2.107 416 E HA -0.086 4.094 4.350 -0.282 0.000 0.191 416 E C 2.087 178.632 176.600 -0.092 0.000 0.982 416 E CA 0.119 56.469 56.400 -0.084 0.000 0.809 416 E CB 0.045 29.711 29.700 -0.056 0.000 0.756 416 E HN 0.084 nan 8.360 nan 0.000 0.459 417 L N 0.679 121.835 121.223 -0.112 0.000 2.027 417 L HA -0.148 4.022 4.340 -0.282 0.000 0.206 417 L C 2.036 178.823 176.870 -0.138 0.000 1.074 417 L CA 1.367 56.145 54.840 -0.103 0.000 0.745 417 L CB -0.082 41.926 42.059 -0.086 0.000 0.898 417 L HN 0.108 nan 8.230 nan 0.000 0.433 418 L N -0.911 120.182 121.223 -0.216 0.000 2.141 418 L HA -0.152 4.019 4.340 -0.282 0.000 0.209 418 L C 2.611 179.393 176.870 -0.147 0.000 1.094 418 L CA 0.990 55.693 54.840 -0.228 0.000 0.763 418 L CB -0.791 41.074 42.059 -0.322 0.000 0.908 418 L HN 0.348 nan 8.230 nan 0.000 0.437 419 A N -0.125 122.623 122.820 -0.121 0.000 1.873 419 A HA -0.241 3.910 4.320 -0.282 0.000 0.215 419 A C 2.281 179.820 177.584 -0.075 0.000 1.186 419 A CA 1.652 53.638 52.037 -0.084 0.000 0.616 419 A CB -0.487 18.470 19.000 -0.072 0.000 0.823 419 A HN 0.461 nan 8.150 nan 0.000 0.442 420 E N 0.050 120.205 120.200 -0.074 0.000 2.118 420 E HA -0.158 4.022 4.350 -0.282 0.000 0.195 420 E C 2.023 178.569 176.600 -0.090 0.000 0.992 420 E CA 1.205 57.571 56.400 -0.056 0.000 0.804 420 E CB -0.264 29.416 29.700 -0.033 0.000 0.741 420 E HN 0.523 nan 8.360 nan 0.000 0.458 421 A N 0.973 123.730 122.820 -0.105 0.000 1.930 421 A HA -0.181 3.970 4.320 -0.282 0.000 0.217 421 A C 2.041 179.543 177.584 -0.137 0.000 1.175 421 A CA 1.444 53.404 52.037 -0.128 0.000 0.627 421 A CB -0.642 18.278 19.000 -0.134 0.000 0.815 421 A HN 0.272 nan 8.150 nan 0.000 0.443 422 N N 0.321 118.954 118.700 -0.111 0.000 2.120 422 N HA -0.133 4.438 4.740 -0.282 0.000 0.188 422 N C 1.613 177.067 175.510 -0.093 0.000 1.024 422 N CA 1.681 54.681 53.050 -0.083 0.000 0.852 422 N CB -0.397 38.059 38.487 -0.053 0.000 1.003 422 N HN 0.206 nan 8.380 nan 0.000 0.424 423 V N 1.179 121.022 119.914 -0.119 0.000 2.237 423 V HA -0.246 3.705 4.120 -0.282 0.000 0.245 423 V C 2.399 178.231 176.094 -0.437 0.000 1.046 423 V CA 1.727 63.891 62.300 -0.226 0.000 1.007 423 V CB -0.499 31.210 31.823 -0.191 0.000 0.638 423 V HN 0.325 nan 8.190 nan 0.000 0.445 424 M N -0.700 118.648 119.600 -0.421 0.000 2.159 424 M HA -0.272 4.039 4.480 -0.282 0.000 0.263 424 M C 2.393 178.501 176.300 -0.320 0.000 1.063 424 M CA 1.896 56.910 55.300 -0.477 0.000 1.110 424 M CB -0.588 31.803 32.600 -0.349 0.000 1.374 424 M HN 0.373 nan 8.290 nan 0.000 0.411 425 Q N 0.711 120.378 119.800 -0.222 0.000 2.217 425 Q HA -0.247 3.923 4.340 -0.282 0.000 0.209 425 Q C 1.594 177.515 176.000 -0.131 0.000 0.988 425 Q CA 1.659 57.372 55.803 -0.150 0.000 0.878 425 Q CB 0.044 28.717 28.738 -0.107 0.000 0.909 425 Q HN 0.620 nan 8.270 nan 0.000 0.424 426 Q N -0.592 119.111 119.800 -0.161 0.000 2.392 426 Q HA 0.164 4.334 4.340 -0.282 0.000 0.203 426 Q C -0.249 175.683 176.000 -0.114 0.000 0.917 426 Q CA -0.064 55.682 55.803 -0.094 0.000 0.939 426 Q CB 0.543 29.276 28.738 -0.008 0.000 1.063 426 Q HN 0.290 nan 8.270 nan 0.000 0.516 427 L N 1.032 122.128 121.223 -0.211 0.000 2.309 427 L HA 0.438 4.609 4.340 -0.282 0.000 0.282 427 L C -0.737 176.071 176.870 -0.103 0.000 1.036 427 L CA -0.770 53.999 54.840 -0.119 0.000 0.806 427 L CB 1.258 43.139 42.059 -0.296 0.000 1.220 427 L HN -0.124 nan 8.230 nan 0.000 0.429 428 D N 3.197 123.546 120.400 -0.085 0.000 2.479 428 D HA 0.331 4.801 4.640 -0.282 0.000 0.246 428 D C -1.342 174.661 176.300 -0.495 0.000 1.336 428 D CA -0.288 53.585 54.000 -0.211 0.000 0.967 428 D CB 0.974 41.708 40.800 -0.110 0.000 1.275 428 D HN 0.497 nan 8.370 nan 0.000 0.577 429 N N 3.921 122.340 118.700 -0.467 0.000 2.555 429 N HA 0.198 4.768 4.740 -0.282 0.000 0.265 429 N C -2.311 172.989 175.510 -0.350 0.000 1.135 429 N CA -1.350 51.368 53.050 -0.553 0.000 0.925 429 N CB 2.342 40.332 38.487 -0.828 0.000 1.662 429 N HN 0.030 nan 8.380 nan 0.000 0.489 430 P HA -0.017 nan 4.420 nan 0.000 0.219 430 P C 0.059 177.094 177.300 -0.442 0.000 1.146 430 P CA 1.356 64.168 63.100 -0.481 0.000 0.808 430 P CB -0.013 31.197 31.700 -0.817 0.000 0.779 431 Y N -1.253 119.057 120.300 0.016 0.000 2.625 431 Y HA 0.358 4.732 4.550 -0.293 0.000 0.285 431 Y C 0.863 176.752 175.900 -0.018 0.000 1.168 431 Y CA -0.572 57.541 58.100 0.022 0.000 1.250 431 Y CB -0.219 38.242 38.460 0.001 0.000 1.130 431 Y HN -0.106 nan 8.280 nan 0.000 0.526 432 I N 0.048 120.638 120.570 0.033 0.000 2.498 432 I HA 0.253 4.253 4.170 -0.282 0.000 0.290 432 I C -0.512 175.605 176.117 -0.000 0.000 1.032 432 I CA -1.239 60.102 61.300 0.070 0.000 1.073 432 I CB 2.237 40.273 38.000 0.060 0.000 1.251 432 I HN -0.346 nan 8.210 nan 0.000 0.426 433 V N 6.272 126.219 119.914 0.054 0.000 2.557 433 V HA -0.001 3.950 4.120 -0.282 0.000 0.301 433 V C 0.658 176.721 176.094 -0.052 0.000 1.026 433 V CA 0.285 62.583 62.300 -0.003 0.000 1.137 433 V CB 0.406 32.252 31.823 0.038 0.000 0.917 433 V HN 0.688 nan 8.190 nan 0.000 0.484 434 R N 5.709 126.161 120.500 -0.080 0.000 2.312 434 R HA 0.491 4.661 4.340 -0.282 0.000 0.311 434 R C -0.254 175.987 176.300 -0.098 0.000 1.004 434 R CA -0.662 55.377 56.100 -0.102 0.000 0.902 434 R CB 0.921 31.166 30.300 -0.093 0.000 1.073 434 R HN 0.784 nan 8.270 nan 0.000 0.457 435 M N 6.026 125.555 119.600 -0.119 0.000 2.216 435 M HA 0.133 4.444 4.480 -0.282 0.000 0.356 435 M C 0.277 176.508 176.300 -0.116 0.000 1.205 435 M CA -0.514 54.715 55.300 -0.119 0.000 1.122 435 M CB 0.998 33.515 32.600 -0.139 0.000 1.571 435 M HN 0.712 nan 8.290 nan 0.000 0.464 436 I N 2.489 122.982 120.570 -0.128 0.000 2.385 436 I HA 0.312 4.313 4.170 -0.282 0.000 0.244 436 I C 1.226 177.239 176.117 -0.173 0.000 1.089 436 I CA 1.008 62.219 61.300 -0.148 0.000 1.410 436 I CB -1.076 36.808 38.000 -0.193 0.000 1.117 436 I HN 0.818 nan 8.210 nan 0.000 0.429 437 G N 1.080 109.761 108.800 -0.197 0.000 2.325 437 G HA2 0.454 4.245 3.960 -0.282 0.000 0.295 437 G HA3 0.454 4.245 3.960 -0.282 0.000 0.295 437 G C -1.284 173.499 174.900 -0.195 0.000 1.274 437 G CA -0.516 44.464 45.100 -0.200 0.000 0.857 437 G HN 0.143 nan 8.290 nan 0.000 0.499 438 I N -2.641 117.794 120.570 -0.226 0.000 2.750 438 I HA 0.848 4.849 4.170 -0.282 0.000 0.308 438 I C -0.714 175.343 176.117 -0.100 0.000 1.016 438 I CA -1.151 60.066 61.300 -0.138 0.000 1.098 438 I CB 2.120 40.050 38.000 -0.117 0.000 1.279 438 I HN 0.653 nan 8.210 nan 0.000 0.454 439 C N 3.337 122.633 119.300 -0.008 0.000 2.599 439 C HA 0.318 4.608 4.460 -0.282 0.000 0.354 439 C C -0.389 174.476 174.990 -0.209 0.000 1.092 439 C CA -0.299 58.684 59.018 -0.058 0.000 1.280 439 C CB 0.962 28.668 27.740 -0.057 0.000 1.829 439 C HN 0.982 nan 8.230 nan 0.000 0.454 440 E N 3.766 123.734 120.200 -0.387 0.000 2.044 440 E HA 0.619 4.800 4.350 -0.282 0.000 0.282 440 E C 0.149 176.520 176.600 -0.382 0.000 1.031 440 E CA 0.189 56.143 56.400 -0.743 0.000 0.824 440 E CB 0.785 29.916 29.700 -0.949 0.000 1.076 440 E HN 0.862 nan 8.360 nan 0.000 0.395 441 A N 3.967 126.595 122.820 -0.320 0.000 3.785 441 A HA 0.220 4.371 4.320 -0.282 0.000 0.171 441 A C 0.732 178.229 177.584 -0.144 0.000 0.708 441 A CA -0.237 51.696 52.037 -0.173 0.000 0.959 441 A CB -0.032 18.908 19.000 -0.100 0.000 1.828 441 A HN 0.557 nan 8.150 nan 0.000 0.804 442 E N 0.671 120.821 120.200 -0.082 0.000 2.208 442 E HA -0.096 4.085 4.350 -0.282 0.000 0.202 442 E C 0.815 177.384 176.600 -0.051 0.000 1.014 442 E CA 1.976 58.345 56.400 -0.052 0.000 0.819 442 E CB -0.262 29.422 29.700 -0.026 0.000 0.735 442 E HN 0.628 nan 8.360 nan 0.000 0.469 443 S N -2.414 113.244 115.700 -0.069 0.000 2.800 443 S HA 0.440 4.741 4.470 -0.282 0.000 0.293 443 S C -1.488 173.050 174.600 -0.102 0.000 1.209 443 S CA -1.218 56.956 58.200 -0.043 0.000 0.884 443 S CB 0.160 63.387 63.200 0.045 0.000 1.244 443 S HN 0.180 nan 8.310 nan 0.000 0.540 444 W N 1.199 122.502 121.300 0.005 0.000 2.287 444 W HA 0.665 5.155 4.660 -0.283 0.000 0.313 444 W C -0.034 176.474 176.519 -0.018 0.000 1.267 444 W CA -0.227 57.117 57.345 -0.001 0.000 1.201 444 W CB 0.785 30.245 29.460 -0.000 0.000 1.196 444 W HN 0.377 nan 8.180 nan 0.000 0.536 445 M N 4.911 124.630 119.600 0.199 0.000 2.395 445 M HA 0.349 4.659 4.480 -0.282 0.000 0.307 445 M C -1.206 175.136 176.300 0.070 0.000 1.091 445 M CA -1.262 54.092 55.300 0.089 0.000 0.919 445 M CB 1.845 34.454 32.600 0.014 0.000 1.662 445 M HN 0.141 nan 8.290 nan 0.000 0.440 446 L N 4.239 125.477 121.223 0.026 0.000 2.287 446 L HA 0.626 4.796 4.340 -0.282 0.000 0.287 446 L C -1.244 175.593 176.870 -0.056 0.000 1.022 446 L CA -0.433 54.394 54.840 -0.021 0.000 0.814 446 L CB 1.448 43.493 42.059 -0.023 0.000 1.217 446 L HN 0.512 nan 8.230 nan 0.000 0.420 447 V N 6.896 126.751 119.914 -0.098 0.000 2.347 447 V HA 0.523 4.474 4.120 -0.282 0.000 0.280 447 V C 0.186 176.205 176.094 -0.125 0.000 1.021 447 V CA -0.301 61.922 62.300 -0.127 0.000 0.847 447 V CB 1.131 32.829 31.823 -0.208 0.000 0.990 447 V HN 0.836 nan 8.190 nan 0.000 0.444 448 M N 3.373 122.915 119.600 -0.096 0.000 2.662 448 M HA 0.498 4.809 4.480 -0.282 0.000 0.310 448 M C -0.086 176.171 176.300 -0.073 0.000 1.204 448 M CA -0.732 54.519 55.300 -0.083 0.000 0.891 448 M CB 2.363 34.926 32.600 -0.061 0.000 1.732 448 M HN 0.769 nan 8.290 nan 0.000 0.467 449 E N 1.244 121.405 120.200 -0.065 0.000 2.384 449 E HA 0.238 4.419 4.350 -0.282 0.000 0.266 449 E C -0.712 175.855 176.600 -0.055 0.000 1.012 449 E CA -0.329 56.041 56.400 -0.050 0.000 0.901 449 E CB 0.662 30.336 29.700 -0.044 0.000 0.967 449 E HN 0.567 nan 8.360 nan 0.000 0.435 450 M N 3.351 122.922 119.600 -0.048 0.000 2.184 450 M HA 0.259 4.570 4.480 -0.282 0.000 0.351 450 M C -0.930 175.335 176.300 -0.058 0.000 1.395 450 M CA 0.065 55.333 55.300 -0.053 0.000 1.117 450 M CB 0.684 33.254 32.600 -0.050 0.000 1.708 450 M HN 0.648 nan 8.290 nan 0.000 0.468 451 A N 5.401 128.176 122.820 -0.074 0.000 2.260 451 A HA 0.349 4.500 4.320 -0.282 0.000 0.312 451 A C 0.449 177.991 177.584 -0.070 0.000 1.321 451 A CA -0.573 51.406 52.037 -0.096 0.000 0.928 451 A CB 0.005 18.924 19.000 -0.133 0.000 1.158 451 A HN 0.986 nan 8.150 nan 0.000 0.542 452 E N 2.196 122.364 120.200 -0.053 0.000 2.299 452 E HA -0.073 4.107 4.350 -0.282 0.000 0.193 452 E C 0.711 177.302 176.600 -0.016 0.000 0.998 452 E CA 0.469 56.855 56.400 -0.024 0.000 0.851 452 E CB -0.040 29.660 29.700 0.000 0.000 0.795 452 E HN 0.679 nan 8.360 nan 0.000 0.492 453 L N 0.250 121.442 121.223 -0.051 0.000 2.376 453 L HA 0.029 4.200 4.340 -0.282 0.000 0.219 453 L C 1.246 178.105 176.870 -0.017 0.000 1.133 453 L CA 1.207 56.016 54.840 -0.052 0.000 0.816 453 L CB -0.714 41.203 42.059 -0.237 0.000 0.933 453 L HN 0.176 nan 8.230 nan 0.000 0.449 454 G N -1.198 107.578 108.800 -0.040 0.000 2.681 454 G HA2 -0.204 3.587 3.960 -0.282 0.000 0.220 454 G HA3 -0.204 3.587 3.960 -0.282 0.000 0.220 454 G C -2.547 172.338 174.900 -0.025 0.000 1.353 454 G CA -0.765 44.325 45.100 -0.016 0.000 0.872 454 G HN 0.049 nan 8.290 nan 0.000 0.557 455 P HA 0.256 nan 4.420 nan 0.000 0.265 455 P C 1.177 178.492 177.300 0.025 0.000 1.193 455 P CA -0.355 62.743 63.100 -0.003 0.000 0.765 455 P CB 0.636 32.341 31.700 0.007 0.000 0.823 456 L N 4.056 125.277 121.223 -0.004 0.000 2.127 456 L HA -0.215 3.955 4.340 -0.282 0.000 0.211 456 L C 1.887 178.790 176.870 0.055 0.000 1.089 456 L CA 1.985 56.830 54.840 0.008 0.000 0.757 456 L CB -1.023 41.008 42.059 -0.046 0.000 0.899 456 L HN 0.386 nan 8.230 nan 0.000 0.434 457 N N -0.358 118.371 118.700 0.049 0.000 2.062 457 N HA -0.247 4.323 4.740 -0.282 0.000 0.191 457 N C 1.783 177.339 175.510 0.076 0.000 1.042 457 N CA 1.697 54.785 53.050 0.063 0.000 0.845 457 N CB -0.613 37.926 38.487 0.087 0.000 1.024 457 N HN 0.223 nan 8.380 nan 0.000 0.424 458 K N 0.112 120.559 120.400 0.078 0.000 2.044 458 K HA -0.161 3.989 4.320 -0.282 0.000 0.210 458 K C 2.138 178.789 176.600 0.085 0.000 1.049 458 K CA 1.384 57.715 56.287 0.074 0.000 0.927 458 K CB -0.690 31.852 32.500 0.070 0.000 0.713 458 K HN 0.241 nan 8.250 nan 0.000 0.443 459 Y N 0.921 121.219 120.300 -0.004 0.000 2.128 459 Y HA -0.211 4.171 4.550 -0.281 0.000 0.284 459 Y C 1.650 177.546 175.900 -0.007 0.000 1.154 459 Y CA 1.620 59.714 58.100 -0.009 0.000 1.149 459 Y CB -0.113 38.329 38.460 -0.029 0.000 0.976 459 Y HN -0.034 nan 8.280 nan 0.000 0.505 460 L N -0.378 120.894 121.223 0.082 0.000 2.141 460 L HA -0.239 3.932 4.340 -0.282 0.000 0.209 460 L C 2.453 179.354 176.870 0.052 0.000 1.094 460 L CA 1.297 56.172 54.840 0.059 0.000 0.763 460 L CB -0.592 41.495 42.059 0.047 0.000 0.908 460 L HN 0.295 nan 8.230 nan 0.000 0.437 461 Q N -0.127 119.689 119.800 0.028 0.000 2.096 461 Q HA -0.268 3.903 4.340 -0.282 0.000 0.204 461 Q C 1.915 177.887 176.000 -0.047 0.000 0.982 461 Q CA 1.668 57.479 55.803 0.013 0.000 0.850 461 Q CB -0.049 28.704 28.738 0.024 0.000 0.901 461 Q HN 0.573 nan 8.270 nan 0.000 0.422 462 Q N -0.434 119.305 119.800 -0.101 0.000 2.360 462 Q HA 0.099 4.269 4.340 -0.282 0.000 0.202 462 Q C -0.159 175.723 176.000 -0.196 0.000 0.915 462 Q CA 0.114 55.839 55.803 -0.129 0.000 0.943 462 Q CB 0.664 29.330 28.738 -0.119 0.000 1.064 462 Q HN 0.229 nan 8.270 nan 0.000 0.511 463 N N 0.363 118.899 118.700 -0.273 0.000 2.703 463 N HA 0.168 4.738 4.740 -0.282 0.000 0.283 463 N C -0.089 175.213 175.510 -0.346 0.000 1.851 463 N CA -0.066 52.775 53.050 -0.348 0.000 0.826 463 N CB 0.699 38.755 38.487 -0.719 0.000 1.239 463 N HN 0.079 nan 8.380 nan 0.000 0.495 464 R N 0.338 120.687 120.500 -0.251 0.000 2.249 464 R HA -0.124 4.047 4.340 -0.282 0.000 0.230 464 R C 1.856 177.912 176.300 -0.406 0.000 1.121 464 R CA 1.027 56.840 56.100 -0.479 0.000 0.997 464 R CB -0.214 29.832 30.300 -0.423 0.000 0.867 464 R HN 0.569 nan 8.270 nan 0.000 0.465 465 H N -0.714 118.269 119.070 -0.145 0.000 2.524 465 H HA 0.042 4.430 4.556 -0.279 0.000 0.282 465 H C 0.386 175.737 175.328 0.038 0.000 1.016 465 H CA 0.180 56.193 56.048 -0.059 0.000 1.270 465 H CB -0.424 29.317 29.762 -0.035 0.000 1.394 465 H HN -0.150 nan 8.280 nan 0.000 0.568 466 V N 3.711 123.440 119.914 -0.309 0.000 2.557 466 V HA -0.072 3.879 4.120 -0.282 0.000 0.301 466 V C 0.810 176.994 176.094 0.150 0.000 1.026 466 V CA 0.231 62.499 62.300 -0.052 0.000 1.137 466 V CB 0.429 32.230 31.823 -0.037 0.000 0.917 466 V HN 0.306 nan 8.190 nan 0.000 0.484 467 K N 3.695 124.184 120.400 0.148 0.000 2.258 467 K HA 0.079 4.229 4.320 -0.282 0.000 0.264 467 K C 1.074 177.778 176.600 0.172 0.000 1.007 467 K CA -0.096 56.293 56.287 0.171 0.000 0.941 467 K CB 0.724 33.321 32.500 0.163 0.000 0.966 467 K HN 0.849 nan 8.250 nan 0.000 0.480 468 D N 1.615 122.141 120.400 0.210 0.000 2.158 468 D HA -0.250 4.221 4.640 -0.282 0.000 0.197 468 D C 1.511 177.969 176.300 0.264 0.000 0.995 468 D CA 1.516 55.678 54.000 0.270 0.000 0.846 468 D CB -0.066 40.917 40.800 0.304 0.000 0.941 468 D HN 0.566 nan 8.370 nan 0.000 0.456 469 K N 0.455 120.993 120.400 0.231 0.000 2.147 469 K HA -0.183 3.967 4.320 -0.282 0.000 0.205 469 K C 1.976 178.730 176.600 0.257 0.000 1.049 469 K CA 1.235 57.682 56.287 0.267 0.000 0.936 469 K CB -0.207 32.430 32.500 0.228 0.000 0.722 469 K HN 0.253 nan 8.250 nan 0.000 0.446 470 N N 0.031 118.836 118.700 0.174 0.000 2.171 470 N HA -0.092 4.479 4.740 -0.282 0.000 0.184 470 N C 1.795 177.288 175.510 -0.029 0.000 1.021 470 N CA 0.940 54.047 53.050 0.094 0.000 0.854 470 N CB 0.021 38.532 38.487 0.039 0.000 0.994 470 N HN 0.136 nan 8.380 nan 0.000 0.426 471 I N 0.804 121.320 120.570 -0.089 0.000 2.315 471 I HA -0.230 3.771 4.170 -0.282 0.000 0.248 471 I C 1.947 177.936 176.117 -0.214 0.000 1.117 471 I CA 0.786 61.904 61.300 -0.303 0.000 1.404 471 I CB -0.168 37.425 38.000 -0.677 0.000 1.071 471 I HN 0.207 nan 8.210 nan 0.000 0.419 472 I N 0.653 121.252 120.570 0.049 0.000 2.127 472 I HA -0.323 3.678 4.170 -0.282 0.000 0.241 472 I C 2.671 178.738 176.117 -0.084 0.000 1.075 472 I CA 1.657 63.062 61.300 0.174 0.000 1.334 472 I CB -0.521 37.705 38.000 0.377 0.000 1.040 472 I HN 0.316 nan 8.210 nan 0.000 0.405 473 E N 1.541 121.600 120.200 -0.234 0.000 2.065 473 E HA -0.264 3.916 4.350 -0.282 0.000 0.201 473 E C 2.332 178.788 176.600 -0.239 0.000 1.016 473 E CA 1.685 57.788 56.400 -0.495 0.000 0.818 473 E CB -0.134 29.473 29.700 -0.155 0.000 0.749 473 E HN 0.459 nan 8.360 nan 0.000 0.453 474 L N 0.605 121.742 121.223 -0.144 0.000 2.056 474 L HA -0.153 4.018 4.340 -0.282 0.000 0.207 474 L C 2.832 179.644 176.870 -0.097 0.000 1.078 474 L CA 1.265 56.033 54.840 -0.120 0.000 0.749 474 L CB -0.628 41.348 42.059 -0.139 0.000 0.901 474 L HN 0.251 nan 8.230 nan 0.000 0.433 475 V N -3.215 116.657 119.914 -0.069 0.000 2.427 475 V HA -0.305 3.645 4.120 -0.282 0.000 0.248 475 V C 2.413 178.624 176.094 0.196 0.000 1.051 475 V CA 1.885 64.225 62.300 0.066 0.000 1.048 475 V CB -1.129 30.697 31.823 0.006 0.000 0.666 475 V HN 0.542 nan 8.190 nan 0.000 0.456 476 H N 0.490 119.548 119.070 -0.020 0.000 2.352 476 H HA -0.218 4.171 4.556 -0.278 0.000 0.299 476 H C 2.379 177.588 175.328 -0.198 0.000 1.097 476 H CA 2.438 58.437 56.048 -0.082 0.000 1.311 476 H CB 0.037 29.678 29.762 -0.203 0.000 1.377 476 H HN 0.566 nan 8.280 nan 0.000 0.504 477 Q N 0.095 119.597 119.800 -0.497 0.000 2.061 477 Q HA -0.126 4.044 4.340 -0.282 0.000 0.204 477 Q C 2.689 178.366 176.000 -0.538 0.000 0.984 477 Q CA 1.793 57.109 55.803 -0.811 0.000 0.846 477 Q CB 0.054 28.444 28.738 -0.579 0.000 0.902 477 Q HN 0.323 nan 8.270 nan 0.000 0.421 478 V N 1.245 121.040 119.914 -0.199 0.000 2.324 478 V HA -0.306 3.645 4.120 -0.282 0.000 0.250 478 V C 2.487 178.461 176.094 -0.199 0.000 1.060 478 V CA 2.053 64.312 62.300 -0.067 0.000 1.042 478 V CB -1.017 30.895 31.823 0.149 0.000 0.650 478 V HN 0.497 nan 8.190 nan 0.000 0.450 479 S N -0.316 115.242 115.700 -0.237 0.000 2.402 479 S HA -0.183 4.117 4.470 -0.282 0.000 0.229 479 S C 1.957 176.373 174.600 -0.307 0.000 1.021 479 S CA 1.630 59.577 58.200 -0.421 0.000 0.974 479 S CB -0.475 62.560 63.200 -0.274 0.000 0.800 479 S HN 0.526 nan 8.310 nan 0.000 0.484 480 M N 1.467 120.889 119.600 -0.297 0.000 2.086 480 M HA 0.014 4.325 4.480 -0.282 0.000 0.261 480 M C 2.645 178.923 176.300 -0.037 0.000 1.067 480 M CA 1.609 56.803 55.300 -0.177 0.000 1.116 480 M CB -1.300 31.120 32.600 -0.300 0.000 1.348 480 M HN 0.574 nan 8.290 nan 0.000 0.407 481 G N 0.289 109.069 108.800 -0.034 0.000 2.442 481 G HA2 -0.199 3.592 3.960 -0.282 0.000 0.219 481 G HA3 -0.199 3.592 3.960 -0.282 0.000 0.219 481 G C 1.484 176.375 174.900 -0.016 0.000 1.141 481 G CA 0.735 45.883 45.100 0.081 0.000 0.763 481 G HN 0.248 nan 8.290 nan 0.000 0.554 482 M N 0.209 119.622 119.600 -0.312 0.000 2.236 482 M HA 0.133 4.443 4.480 -0.282 0.000 0.266 482 M C 2.278 178.244 176.300 -0.557 0.000 1.070 482 M CA 0.856 55.749 55.300 -0.679 0.000 1.137 482 M CB -0.842 30.799 32.600 -1.598 0.000 1.378 482 M HN 0.264 nan 8.290 nan 0.000 0.426 483 K N -0.308 119.897 120.400 -0.324 0.000 2.063 483 K HA -0.247 3.904 4.320 -0.282 0.000 0.208 483 K C 2.128 178.757 176.600 0.049 0.000 1.048 483 K CA 1.635 57.908 56.287 -0.023 0.000 0.928 483 K CB -0.327 32.199 32.500 0.042 0.000 0.713 483 K HN 0.260 nan 8.250 nan 0.000 0.442 484 Y N 0.926 121.209 120.300 -0.027 0.000 2.181 484 Y HA -0.218 4.155 4.550 -0.296 0.000 0.288 484 Y C 1.853 177.782 175.900 0.048 0.000 1.146 484 Y CA 1.319 59.431 58.100 0.020 0.000 1.164 484 Y CB -0.269 38.204 38.460 0.022 0.000 0.982 484 Y HN 0.070 nan 8.280 nan 0.000 0.515 485 L N 0.818 122.011 121.223 -0.051 0.000 2.141 485 L HA -0.119 4.051 4.340 -0.282 0.000 0.209 485 L C 2.444 179.328 176.870 0.023 0.000 1.094 485 L CA 2.038 56.858 54.840 -0.033 0.000 0.763 485 L CB -0.828 41.295 42.059 0.106 0.000 0.908 485 L HN 0.428 nan 8.230 nan 0.000 0.437 486 E N -0.546 119.671 120.200 0.030 0.000 2.047 486 E HA -0.243 3.938 4.350 -0.282 0.000 0.191 486 E C 1.919 178.540 176.600 0.035 0.000 0.987 486 E CA 1.277 57.736 56.400 0.099 0.000 0.799 486 E CB -0.017 29.802 29.700 0.197 0.000 0.752 486 E HN 0.583 nan 8.360 nan 0.000 0.449 487 E N -0.023 120.168 120.200 -0.015 0.000 2.160 487 E HA -0.121 4.059 4.350 -0.282 0.000 0.195 487 E C 1.832 178.384 176.600 -0.081 0.000 0.991 487 E CA 1.311 57.688 56.400 -0.038 0.000 0.810 487 E CB 0.091 29.772 29.700 -0.031 0.000 0.742 487 E HN 0.102 nan 8.360 nan 0.000 0.466 488 S N 0.140 115.753 115.700 -0.146 0.000 2.593 488 S HA 0.028 4.328 4.470 -0.282 0.000 0.217 488 S C -0.005 174.571 174.600 -0.040 0.000 0.966 488 S CA 0.039 58.192 58.200 -0.078 0.000 0.914 488 S CB -0.122 63.008 63.200 -0.117 0.000 0.776 488 S HN 0.341 nan 8.310 nan 0.000 0.523 489 N N 0.188 118.859 118.700 -0.049 0.000 2.740 489 N HA -0.161 4.409 4.740 -0.282 0.000 0.248 489 N C -1.251 174.119 175.510 -0.234 0.000 1.062 489 N CA 0.230 53.211 53.050 -0.116 0.000 0.704 489 N CB -1.341 37.046 38.487 -0.167 0.000 0.968 489 N HN 0.311 nan 8.380 nan 0.000 0.547 490 F N -0.192 119.746 119.950 -0.020 0.000 2.480 490 F HA 0.576 4.935 4.527 -0.280 0.000 0.329 490 F C 0.599 176.438 175.800 0.065 0.000 1.091 490 F CA -0.909 57.096 58.000 0.008 0.000 0.972 490 F CB 1.361 40.367 39.000 0.010 0.000 1.150 490 F HN -0.270 nan 8.300 nan 0.000 0.467 491 V N 3.313 123.371 119.914 0.240 0.000 2.435 491 V HA 0.143 4.093 4.120 -0.282 0.000 0.290 491 V C 0.851 177.061 176.094 0.193 0.000 1.030 491 V CA -0.515 61.911 62.300 0.211 0.000 0.881 491 V CB 1.301 33.223 31.823 0.166 0.000 0.983 491 V HN 0.857 nan 8.190 nan 0.000 0.445 492 H N 4.663 123.804 119.070 0.118 0.000 2.317 492 H HA 0.041 4.592 4.556 -0.008 0.000 0.304 492 H C 1.382 176.687 175.328 -0.039 0.000 1.067 492 H CA 1.854 57.911 56.048 0.015 0.000 1.352 492 H CB 0.364 30.098 29.762 -0.047 0.000 1.398 492 H HN 0.702 nan 8.280 nan 0.000 0.510 493 R N -0.481 120.135 120.500 0.192 0.000 3.954 493 R HA -0.164 4.007 4.340 -0.282 0.000 0.422 493 R C -0.475 175.960 176.300 0.226 0.000 1.091 493 R CA 1.081 57.232 56.100 0.085 0.000 1.168 493 R CB -1.362 28.785 30.300 -0.254 0.000 1.752 493 R HN 0.328 nan 8.270 nan 0.000 0.547 494 D N 0.071 120.693 120.400 0.370 0.000 2.914 494 D HA 0.110 4.580 4.640 -0.282 0.000 0.349 494 D C -1.056 175.343 176.300 0.165 0.000 1.540 494 D CA -0.376 53.758 54.000 0.225 0.000 0.778 494 D CB 0.327 41.152 40.800 0.042 0.000 1.213 494 D HN 0.009 nan 8.370 nan 0.000 0.451 495 L N 1.762 123.070 121.223 0.141 0.000 2.369 495 L HA 0.624 4.794 4.340 -0.282 0.000 0.279 495 L C -0.434 176.441 176.870 0.010 0.000 1.108 495 L CA 0.210 54.984 54.840 -0.110 0.000 0.852 495 L CB 0.350 42.406 42.059 -0.005 0.000 1.169 495 L HN 0.166 nan 8.230 nan 0.000 0.452 496 A N 3.920 126.669 122.820 -0.118 0.000 2.612 496 A HA 0.718 4.869 4.320 -0.282 0.000 0.293 496 A C 0.519 178.086 177.584 -0.029 0.000 1.075 496 A CA -0.136 51.813 52.037 -0.147 0.000 0.680 496 A CB 0.676 19.208 19.000 -0.779 0.000 1.279 496 A HN 0.922 nan 8.150 nan 0.000 0.411 497 A N 0.532 123.413 122.820 0.102 0.000 2.019 497 A HA -0.128 4.023 4.320 -0.282 0.000 0.219 497 A C 1.935 179.519 177.584 0.000 0.000 1.164 497 A CA 1.921 53.991 52.037 0.054 0.000 0.644 497 A CB -0.610 18.446 19.000 0.094 0.000 0.805 497 A HN 1.026 nan 8.150 nan 0.000 0.449 498 R N -0.579 119.903 120.500 -0.031 0.000 2.152 498 R HA -0.033 4.137 4.340 -0.282 0.000 0.232 498 R C 0.343 176.600 176.300 -0.073 0.000 1.117 498 R CA 1.566 57.634 56.100 -0.053 0.000 0.981 498 R CB -0.430 29.817 30.300 -0.088 0.000 0.870 498 R HN 0.342 nan 8.270 nan 0.000 0.451 499 N N 0.789 119.429 118.700 -0.100 0.000 2.251 499 N HA 0.120 4.691 4.740 -0.282 0.000 0.217 499 N C -0.981 174.475 175.510 -0.090 0.000 1.124 499 N CA 0.018 53.013 53.050 -0.093 0.000 0.843 499 N CB 1.331 39.758 38.487 -0.100 0.000 1.024 499 N HN -0.017 nan 8.380 nan 0.000 0.501 500 V N 2.126 121.997 119.914 -0.072 0.000 2.350 500 V HA 0.365 4.315 4.120 -0.282 0.000 0.276 500 V C 0.164 176.215 176.094 -0.071 0.000 1.028 500 V CA -0.586 61.674 62.300 -0.067 0.000 0.860 500 V CB 1.580 33.371 31.823 -0.053 0.000 0.990 500 V HN 0.045 nan 8.190 nan 0.000 0.453 501 L N 5.940 127.113 121.223 -0.084 0.000 2.317 501 L HA 0.584 4.754 4.340 -0.282 0.000 0.281 501 L C -0.496 176.282 176.870 -0.153 0.000 1.024 501 L CA -0.568 54.210 54.840 -0.103 0.000 0.810 501 L CB 1.783 43.788 42.059 -0.089 0.000 1.240 501 L HN 0.402 nan 8.230 nan 0.000 0.427 502 L N 3.267 124.383 121.223 -0.178 0.000 2.275 502 L HA 0.284 4.454 4.340 -0.282 0.000 0.288 502 L C 0.937 177.677 176.870 -0.217 0.000 1.046 502 L CA -0.428 54.273 54.840 -0.232 0.000 0.805 502 L CB 1.928 43.778 42.059 -0.348 0.000 1.193 502 L HN 0.478 nan 8.230 nan 0.000 0.426 503 V N 1.000 120.767 119.914 -0.244 0.000 2.446 503 V HA -0.027 3.923 4.120 -0.282 0.000 0.244 503 V C 1.065 177.126 176.094 -0.055 0.000 1.039 503 V CA 1.593 63.785 62.300 -0.181 0.000 1.045 503 V CB 0.113 31.742 31.823 -0.323 0.000 0.681 503 V HN 0.962 nan 8.190 nan 0.000 0.459 504 T N -4.250 110.300 114.554 -0.006 0.000 2.838 504 T HA 0.267 4.447 4.350 -0.282 0.000 0.292 504 T C 0.396 175.054 174.700 -0.071 0.000 1.113 504 T CA -0.400 61.712 62.100 0.019 0.000 1.008 504 T CB 2.036 70.993 68.868 0.148 0.000 1.259 504 T HN 0.003 nan 8.240 nan 0.000 0.520 505 Q N -0.699 119.046 119.800 -0.092 0.000 2.443 505 Q HA -0.121 4.049 4.340 -0.282 0.000 0.213 505 Q C 0.494 176.291 176.000 -0.338 0.000 0.982 505 Q CA 1.253 56.911 55.803 -0.243 0.000 0.894 505 Q CB -0.112 28.558 28.738 -0.113 0.000 0.947 505 Q HN 0.676 nan 8.270 nan 0.000 0.480 506 H N -1.898 117.206 119.070 0.057 0.000 2.510 506 H HA 0.139 4.527 4.556 -0.280 0.000 0.266 506 H C -1.301 174.133 175.328 0.176 0.000 1.146 506 H CA -0.074 56.029 56.048 0.092 0.000 0.993 506 H CB 0.345 30.163 29.762 0.094 0.000 1.727 506 H HN 0.189 nan 8.280 nan 0.000 0.590 507 Y N 0.865 121.193 120.300 0.047 0.000 2.298 507 Y HA 0.488 4.873 4.550 -0.276 0.000 0.322 507 Y C -1.643 174.265 175.900 0.013 0.000 1.138 507 Y CA -0.933 57.207 58.100 0.066 0.000 1.127 507 Y CB 0.988 39.490 38.460 0.071 0.000 1.178 507 Y HN 0.149 nan 8.280 nan 0.000 0.428 508 A N 6.027 128.928 122.820 0.135 0.000 2.340 508 A HA 0.844 4.994 4.320 -0.282 0.000 0.331 508 A C -1.448 176.099 177.584 -0.061 0.000 1.140 508 A CA -0.833 51.169 52.037 -0.058 0.000 0.801 508 A CB 1.639 20.618 19.000 -0.035 0.000 1.234 508 A HN 0.728 nan 8.150 nan 0.000 0.469 509 K N 1.172 121.495 120.400 -0.128 0.000 2.422 509 K HA 0.548 4.698 4.320 -0.282 0.000 0.251 509 K C -1.281 175.304 176.600 -0.025 0.000 0.933 509 K CA -0.473 55.777 56.287 -0.062 0.000 0.798 509 K CB 2.357 34.766 32.500 -0.152 0.000 1.238 509 K HN 0.645 nan 8.250 nan 0.000 0.428 510 I N 2.007 122.596 120.570 0.032 0.000 2.575 510 I HA 0.066 4.067 4.170 -0.282 0.000 0.285 510 I C 0.636 176.806 176.117 0.089 0.000 1.085 510 I CA 0.436 61.742 61.300 0.011 0.000 1.403 510 I CB 1.054 39.061 38.000 0.013 0.000 1.409 510 I HN 0.718 nan 8.210 nan 0.000 0.557 511 S N 3.082 118.782 115.700 0.000 0.000 2.851 511 S HA 0.494 4.794 4.470 -0.282 0.000 0.313 511 S C -0.628 173.906 174.600 -0.110 0.000 1.163 511 S CA -0.787 57.444 58.200 0.053 0.000 0.850 511 S CB 1.635 64.850 63.200 0.026 0.000 1.245 511 S HN 0.731 nan 8.310 nan 0.000 0.558 512 D N -0.274 120.110 120.400 -0.027 0.000 3.620 512 D HA -0.155 4.316 4.640 -0.282 0.000 0.237 512 D C -0.849 175.230 176.300 -0.368 0.000 1.111 512 D CA 0.386 54.324 54.000 -0.103 0.000 1.070 512 D CB -1.342 39.404 40.800 -0.091 0.000 0.891 512 D HN 0.535 nan 8.370 nan 0.000 0.412 513 F N 0.315 120.151 119.950 -0.189 0.000 2.660 513 F HA 0.313 4.723 4.527 -0.195 0.000 0.297 513 F C 2.284 177.944 175.800 -0.233 0.000 1.132 513 F CA 0.108 57.928 58.000 -0.301 0.000 1.372 513 F CB 0.560 39.418 39.000 -0.236 0.000 1.003 513 F HN 0.372 nan 8.300 nan 0.000 0.524 514 G N 0.364 109.111 108.800 -0.090 0.000 2.475 514 G HA2 -0.211 3.579 3.960 -0.282 0.000 0.220 514 G HA3 -0.211 3.579 3.960 -0.282 0.000 0.220 514 G C 1.448 176.291 174.900 -0.096 0.000 1.125 514 G CA 0.802 45.858 45.100 -0.073 0.000 0.755 514 G HN 0.420 nan 8.290 nan 0.000 0.565 515 L N 0.683 121.813 121.223 -0.155 0.000 2.693 515 L HA 0.226 4.396 4.340 -0.282 0.000 0.235 515 L C 0.833 177.567 176.870 -0.227 0.000 1.127 515 L CA -0.358 54.381 54.840 -0.168 0.000 0.914 515 L CB 0.278 42.247 42.059 -0.150 0.000 1.193 515 L HN 0.011 nan 8.230 nan 0.000 0.502 516 S N 0.788 116.371 115.700 -0.195 0.000 2.584 516 S HA 0.293 4.594 4.470 -0.282 0.000 0.270 516 S C 0.084 174.619 174.600 -0.108 0.000 1.346 516 S CA -0.032 58.099 58.200 -0.116 0.000 1.018 516 S CB 0.709 63.947 63.200 0.064 0.000 0.899 516 S HN 0.087 nan 8.310 nan 0.000 0.542 517 K N 0.724 121.085 120.400 -0.065 0.000 2.523 517 K HA 0.519 4.669 4.320 -0.282 0.000 0.257 517 K C -0.967 175.618 176.600 -0.024 0.000 0.932 517 K CA -0.622 55.569 56.287 -0.159 0.000 0.812 517 K CB 2.000 34.162 32.500 -0.563 0.000 1.326 517 K HN 0.609 nan 8.250 nan 0.000 0.433 518 A N 3.566 126.308 122.820 -0.130 0.000 2.362 518 A HA 0.458 4.608 4.320 -0.282 0.000 0.276 518 A C 0.063 177.469 177.584 -0.296 0.000 1.153 518 A CA -0.483 51.252 52.037 -0.502 0.000 0.813 518 A CB -0.090 18.585 19.000 -0.541 0.000 1.081 518 A HN 0.621 nan 8.150 nan 0.000 0.507 519 L N 3.165 124.214 121.223 -0.290 0.000 2.380 519 L HA 0.238 4.409 4.340 -0.282 0.000 0.273 519 L C 1.042 177.819 176.870 -0.155 0.000 1.138 519 L CA -0.344 54.409 54.840 -0.145 0.000 0.832 519 L CB 0.442 42.444 42.059 -0.095 0.000 1.124 519 L HN 0.772 nan 8.230 nan 0.000 0.454 520 R N 1.583 122.021 120.500 -0.103 0.000 2.678 520 R HA -0.070 4.101 4.340 -0.282 0.000 0.264 520 R C 1.172 177.411 176.300 -0.101 0.000 0.995 520 R CA 0.391 56.433 56.100 -0.097 0.000 1.098 520 R CB 0.366 30.614 30.300 -0.086 0.000 0.949 520 R HN 0.855 nan 8.270 nan 0.000 0.422 521 A N 2.336 125.105 122.820 -0.086 0.000 2.070 521 A HA -0.169 3.982 4.320 -0.282 0.000 0.220 521 A C 1.169 178.715 177.584 -0.063 0.000 1.159 521 A CA 1.756 53.749 52.037 -0.073 0.000 0.656 521 A CB -0.227 18.738 19.000 -0.059 0.000 0.800 521 A HN 0.860 nan 8.150 nan 0.000 0.453 522 D N -1.148 119.211 120.400 -0.069 0.000 2.349 522 D HA 0.082 4.553 4.640 -0.282 0.000 0.214 522 D C 0.047 176.296 176.300 -0.085 0.000 1.063 522 D CA 0.158 54.120 54.000 -0.063 0.000 0.847 522 D CB 0.095 40.863 40.800 -0.054 0.000 0.933 522 D HN 0.282 nan 8.370 nan 0.000 0.513 523 E N 0.571 120.699 120.200 -0.121 0.000 2.317 523 E HA 0.188 4.369 4.350 -0.282 0.000 0.270 523 E C 0.144 176.658 176.600 -0.142 0.000 0.885 523 E CA -0.453 55.828 56.400 -0.198 0.000 0.760 523 E CB 1.688 31.159 29.700 -0.381 0.000 1.227 523 E HN 0.084 nan 8.360 nan 0.000 0.434 524 N N 0.709 119.359 118.700 -0.083 0.000 2.230 524 N HA -0.020 4.550 4.740 -0.282 0.000 0.202 524 N C -0.119 175.483 175.510 0.153 0.000 1.119 524 N CA 0.041 53.119 53.050 0.047 0.000 0.851 524 N CB -0.039 38.511 38.487 0.104 0.000 0.990 524 N HN 0.415 nan 8.380 nan 0.000 0.497 525 Y N -2.462 117.877 120.300 0.065 0.000 2.581 525 Y HA 0.597 4.976 4.550 -0.286 0.000 0.345 525 Y C -1.319 174.680 175.900 0.166 0.000 1.036 525 Y CA -2.104 56.062 58.100 0.110 0.000 1.042 525 Y CB 0.645 39.146 38.460 0.068 0.000 1.289 525 Y HN -0.075 nan 8.280 nan 0.000 0.471 526 Y N 2.450 122.898 120.300 0.245 0.000 2.342 526 Y HA 0.558 4.940 4.550 -0.279 0.000 0.334 526 Y C -0.772 175.364 175.900 0.392 0.000 1.067 526 Y CA -0.982 57.235 58.100 0.195 0.000 1.128 526 Y CB 1.400 39.937 38.460 0.128 0.000 1.200 526 Y HN 0.764 nan 8.280 nan 0.000 0.464 527 K N 5.268 125.437 120.400 -0.384 0.000 2.367 527 K HA 0.700 4.851 4.320 -0.282 0.000 0.263 527 K C -1.206 175.082 176.600 -0.521 0.000 1.000 527 K CA -0.432 55.749 56.287 -0.176 0.000 0.891 527 K CB 0.921 33.470 32.500 0.082 0.000 1.117 527 K HN 0.737 nan 8.250 nan 0.000 0.443 528 A N 4.068 126.803 122.820 -0.142 0.000 2.388 528 A HA 0.264 4.414 4.320 -0.282 0.000 0.257 528 A C -0.562 177.056 177.584 0.057 0.000 1.095 528 A CA -0.376 51.671 52.037 0.016 0.000 0.791 528 A CB 0.331 19.590 19.000 0.431 0.000 1.029 528 A HN 0.720 nan 8.150 nan 0.000 0.489 529 Q N 1.538 121.342 119.800 0.006 0.000 2.398 529 Q HA 0.501 4.672 4.340 -0.282 0.000 0.251 529 Q C 0.429 176.352 176.000 -0.129 0.000 0.999 529 Q CA 0.984 56.783 55.803 -0.006 0.000 0.874 529 Q CB 0.448 29.193 28.738 0.011 0.000 1.215 529 Q HN 1.460 nan 8.270 nan 0.000 0.470 530 T N 0.540 114.914 114.554 -0.299 0.000 0.543 530 T HA -0.185 3.996 4.350 -0.282 0.000 0.774 530 T C 0.012 174.288 174.700 -0.705 0.000 0.992 530 T CA 0.920 62.698 62.100 -0.537 0.000 4.075 530 T CB -1.342 67.326 68.868 -0.334 0.000 2.302 530 T HN 0.789 nan 8.240 nan 0.000 0.398 531 H N 1.540 120.017 119.070 -0.988 0.000 2.757 531 H HA 0.630 5.015 4.556 -0.284 0.000 0.370 531 H C 1.087 175.931 175.328 -0.807 0.000 1.172 531 H CA -0.084 55.112 56.048 -1.420 0.000 1.426 531 H CB 0.673 29.324 29.762 -1.851 0.000 1.438 531 H HN 1.022 nan 8.280 nan 0.000 0.612 532 G N 0.228 108.604 108.800 -0.706 0.000 3.019 532 G HA2 0.228 4.019 3.960 -0.282 0.000 0.152 532 G HA3 0.228 4.019 3.960 -0.282 0.000 0.152 532 G C -0.774 174.011 174.900 -0.192 0.000 1.320 532 G CA -1.165 43.768 45.100 -0.278 0.000 1.013 532 G HN 0.744 nan 8.290 nan 0.000 0.593 533 K N 0.168 120.568 120.400 0.000 0.000 2.310 533 K HA 0.229 4.379 4.320 -0.282 0.000 0.290 533 K C -1.230 175.535 176.600 0.275 0.000 1.077 533 K CA -0.385 55.952 56.287 0.082 0.000 0.922 533 K CB 0.297 32.840 32.500 0.071 0.000 1.057 533 K HN 0.270 nan 8.250 nan 0.000 0.479 534 W N 4.833 126.162 121.300 0.049 0.000 2.627 534 W HA 0.304 4.804 4.660 -0.268 0.000 0.339 534 W C -2.043 174.377 176.519 -0.165 0.000 1.058 534 W CA -2.790 54.538 57.345 -0.029 0.000 1.223 534 W CB 1.226 30.747 29.460 0.101 0.000 1.389 534 W HN 0.491 nan 8.180 nan 0.000 0.541 535 P HA 0.042 nan 4.420 nan 0.000 0.230 535 P C 0.885 178.120 177.300 -0.108 0.000 1.791 535 P CA 0.124 63.179 63.100 -0.075 0.000 1.020 535 P CB -0.071 31.513 31.700 -0.194 0.000 1.977 536 V N 2.375 122.282 119.914 -0.012 0.000 2.380 536 V HA -0.279 3.671 4.120 -0.282 0.000 0.251 536 V C 2.289 178.403 176.094 0.034 0.000 1.063 536 V CA 1.947 64.256 62.300 0.014 0.000 1.055 536 V CB -0.882 30.975 31.823 0.056 0.000 0.657 536 V HN 0.398 nan 8.190 nan 0.000 0.455 537 K N -1.332 119.099 120.400 0.051 0.000 2.442 537 K HA -0.128 4.022 4.320 -0.282 0.000 0.198 537 K C 1.658 178.167 176.600 -0.152 0.000 1.042 537 K CA 1.056 57.238 56.287 -0.175 0.000 0.958 537 K CB -0.098 32.202 32.500 -0.333 0.000 0.766 537 K HN 0.590 nan 8.250 nan 0.000 0.474 538 W N -0.172 121.227 121.300 0.164 0.000 3.220 538 W HA 0.136 4.639 4.660 -0.262 0.000 0.328 538 W C 0.126 176.930 176.519 0.475 0.000 1.205 538 W CA -0.333 57.204 57.345 0.320 0.000 1.773 538 W CB 0.253 29.860 29.460 0.245 0.000 1.086 538 W HN -0.031 nan 8.180 nan 0.000 0.622 539 Y N 0.773 121.217 120.300 0.240 0.000 2.310 539 Y HA 0.441 4.812 4.550 -0.299 0.000 0.326 539 Y C 0.828 176.430 175.900 -0.496 0.000 1.151 539 Y CA -1.059 57.035 58.100 -0.010 0.000 1.195 539 Y CB 1.136 39.599 38.460 0.005 0.000 1.210 539 Y HN -0.331 nan 8.280 nan 0.000 0.483 540 A N 5.091 127.561 122.820 -0.584 0.000 2.332 540 A HA 0.223 4.374 4.320 -0.282 0.000 0.258 540 A C -1.826 175.200 177.584 -0.931 0.000 1.087 540 A CA -1.422 49.882 52.037 -1.222 0.000 0.802 540 A CB 0.122 18.713 19.000 -0.682 0.000 1.042 540 A HN 0.560 nan 8.150 nan 0.000 0.489 541 P HA -0.239 nan 4.420 nan 0.000 0.215 541 P C 1.370 178.320 177.300 -0.584 0.000 1.157 541 P CA 1.797 64.407 63.100 -0.817 0.000 0.874 541 P CB 0.003 30.963 31.700 -1.233 0.000 0.790 542 E N -0.415 119.476 120.200 -0.516 0.000 2.209 542 E HA -0.192 3.988 4.350 -0.282 0.000 0.196 542 E C 1.619 177.973 176.600 -0.410 0.000 0.993 542 E CA 1.512 57.724 56.400 -0.313 0.000 0.819 542 E CB -1.480 28.087 29.700 -0.222 0.000 0.745 542 E HN 0.249 nan 8.360 nan 0.000 0.477 543 C N 1.022 119.959 119.300 -0.604 0.000 2.466 543 C HA 0.008 4.299 4.460 -0.282 0.000 0.278 543 C C 2.753 177.574 174.990 -0.280 0.000 1.288 543 C CA 0.064 58.557 59.018 -0.875 0.000 1.722 543 C CB -0.690 26.269 27.740 -1.303 0.000 2.017 543 C HN 0.378 nan 8.230 nan 0.000 0.488 544 I N 2.358 122.811 120.570 -0.194 0.000 2.133 544 I HA -0.117 3.884 4.170 -0.282 0.000 0.238 544 I C 2.130 178.127 176.117 -0.200 0.000 1.074 544 I CA 1.672 62.967 61.300 -0.009 0.000 1.342 544 I CB -1.628 36.309 38.000 -0.104 0.000 1.053 544 I HN 0.396 nan 8.210 nan 0.000 0.404 545 N N 0.542 118.972 118.700 -0.450 0.000 2.080 545 N HA -0.177 4.394 4.740 -0.282 0.000 0.189 545 N C 1.692 176.680 175.510 -0.870 0.000 1.036 545 N CA 1.604 54.200 53.050 -0.757 0.000 0.846 545 N CB -0.451 37.365 38.487 -1.118 0.000 1.015 545 N HN 0.485 nan 8.380 nan 0.000 0.423 546 Y N -1.731 118.373 120.300 -0.327 0.000 2.481 546 Y HA 0.196 4.576 4.550 -0.284 0.000 0.247 546 Y C -0.220 175.567 175.900 -0.189 0.000 1.151 546 Y CA -0.649 57.265 58.100 -0.310 0.000 1.238 546 Y CB 0.270 38.588 38.460 -0.238 0.000 1.179 546 Y HN -0.155 nan 8.280 nan 0.000 0.524 547 Y N -0.343 119.985 120.300 0.046 0.000 4.177 547 Y HA -0.279 4.100 4.550 -0.284 0.000 0.227 547 Y C -0.242 175.653 175.900 -0.010 0.000 1.154 547 Y CA -0.442 57.759 58.100 0.167 0.000 1.887 547 Y CB -2.493 36.195 38.460 0.379 0.000 1.594 547 Y HN 0.148 nan 8.280 nan 0.000 0.668 548 K N 0.234 120.518 120.400 -0.193 0.000 2.235 548 K HA 0.666 4.816 4.320 -0.282 0.000 0.266 548 K C -0.721 175.624 176.600 -0.426 0.000 0.980 548 K CA -0.549 55.647 56.287 -0.153 0.000 0.849 548 K CB 1.095 33.441 32.500 -0.257 0.000 1.098 548 K HN -0.020 nan 8.250 nan 0.000 0.445 549 F N 1.284 121.284 119.950 0.084 0.000 2.507 549 F HA 0.311 4.665 4.527 -0.289 0.000 0.328 549 F C 0.430 176.317 175.800 0.145 0.000 1.136 549 F CA -0.632 57.390 58.000 0.037 0.000 0.930 549 F CB 1.979 40.995 39.000 0.026 0.000 1.166 549 F HN 0.506 nan 8.300 nan 0.000 0.436 550 S N 0.497 116.339 115.700 0.238 0.000 2.732 550 S HA 0.440 4.741 4.470 -0.282 0.000 0.293 550 S C 0.473 175.196 174.600 0.205 0.000 1.159 550 S CA -0.587 57.747 58.200 0.223 0.000 0.847 550 S CB 1.500 64.808 63.200 0.181 0.000 1.169 550 S HN 0.344 nan 8.310 nan 0.000 0.501 551 S N 0.972 116.792 115.700 0.200 0.000 2.419 551 S HA -0.062 4.239 4.470 -0.282 0.000 0.233 551 S C 1.690 176.382 174.600 0.154 0.000 1.016 551 S CA 0.927 59.279 58.200 0.254 0.000 0.974 551 S CB -0.371 62.991 63.200 0.271 0.000 0.786 551 S HN 0.577 nan 8.310 nan 0.000 0.492 552 K N 1.786 122.229 120.400 0.073 0.000 2.097 552 K HA -0.021 4.130 4.320 -0.282 0.000 0.206 552 K C 2.408 179.049 176.600 0.069 0.000 1.049 552 K CA 1.492 57.785 56.287 0.011 0.000 0.933 552 K CB -0.917 31.596 32.500 0.021 0.000 0.717 552 K HN 0.564 nan 8.250 nan 0.000 0.442 553 S N 1.430 117.184 115.700 0.090 0.000 2.402 553 S HA -0.113 4.188 4.470 -0.282 0.000 0.229 553 S C 1.470 176.217 174.600 0.246 0.000 1.021 553 S CA 1.035 59.295 58.200 0.100 0.000 0.974 553 S CB -0.232 62.925 63.200 -0.071 0.000 0.800 553 S HN 0.144 nan 8.310 nan 0.000 0.484 554 D N 1.638 122.214 120.400 0.293 0.000 2.182 554 D HA -0.035 4.435 4.640 -0.282 0.000 0.201 554 D C 1.977 178.550 176.300 0.456 0.000 0.986 554 D CA 0.715 54.979 54.000 0.441 0.000 0.847 554 D CB -0.439 40.708 40.800 0.579 0.000 0.942 554 D HN 0.318 nan 8.370 nan 0.000 0.467 555 V N 0.573 120.532 119.914 0.075 0.000 2.427 555 V HA -0.172 3.778 4.120 -0.282 0.000 0.248 555 V C 2.099 178.321 176.094 0.214 0.000 1.051 555 V CA 1.064 63.237 62.300 -0.213 0.000 1.048 555 V CB -0.339 31.195 31.823 -0.482 0.000 0.666 555 V HN 0.390 nan 8.190 nan 0.000 0.456 556 W N 0.507 121.891 121.300 0.140 0.000 2.379 556 W HA -0.165 4.316 4.660 -0.298 0.000 0.307 556 W C 2.653 179.417 176.519 0.407 0.000 1.200 556 W CA 1.898 59.408 57.345 0.275 0.000 1.297 556 W CB -0.593 28.993 29.460 0.210 0.000 1.140 556 W HN 0.303 nan 8.180 nan 0.000 0.507 557 S N 0.440 116.594 115.700 0.756 0.000 2.359 557 S HA -0.267 4.034 4.470 -0.282 0.000 0.224 557 S C 1.794 176.764 174.600 0.616 0.000 1.035 557 S CA 1.768 60.399 58.200 0.718 0.000 1.018 557 S CB -1.017 62.557 63.200 0.624 0.000 0.876 557 S HN 0.279 nan 8.310 nan 0.000 0.448 558 F N 2.156 122.340 119.950 0.391 0.000 2.161 558 F HA -0.022 4.289 4.527 -0.360 0.000 0.300 558 F C 2.142 178.069 175.800 0.213 0.000 1.089 558 F CA 1.411 59.595 58.000 0.306 0.000 1.282 558 F CB -1.020 38.205 39.000 0.376 0.000 1.010 558 F HN 0.243 nan 8.300 nan 0.000 0.485 559 G N 0.044 108.908 108.800 0.107 0.000 2.459 559 G HA2 -0.251 3.539 3.960 -0.282 0.000 0.217 559 G HA3 -0.251 3.539 3.960 -0.282 0.000 0.217 559 G C 1.754 176.781 174.900 0.211 0.000 1.183 559 G CA 1.425 46.403 45.100 -0.203 0.000 0.776 559 G HN 0.337 nan 8.290 nan 0.000 0.552 560 V N 0.979 121.225 119.914 0.554 0.000 2.332 560 V HA -0.163 3.788 4.120 -0.282 0.000 0.248 560 V C 2.700 179.028 176.094 0.391 0.000 1.055 560 V CA 1.690 64.254 62.300 0.441 0.000 1.038 560 V CB -0.578 31.348 31.823 0.173 0.000 0.651 560 V HN 0.395 nan 8.190 nan 0.000 0.450 561 L N -0.906 120.523 121.223 0.342 0.000 2.042 561 L HA -0.236 3.934 4.340 -0.282 0.000 0.210 561 L C 2.470 179.357 176.870 0.028 0.000 1.076 561 L CA 1.936 56.904 54.840 0.213 0.000 0.749 561 L CB -0.160 41.978 42.059 0.133 0.000 0.893 561 L HN 0.260 nan 8.230 nan 0.000 0.432 562 M N -1.962 117.558 119.600 -0.134 0.000 2.117 562 M HA -0.263 4.047 4.480 -0.282 0.000 0.262 562 M C 2.080 178.471 176.300 0.152 0.000 1.065 562 M CA 2.154 57.388 55.300 -0.111 0.000 1.114 562 M CB -0.623 31.834 32.600 -0.238 0.000 1.361 562 M HN 0.474 nan 8.290 nan 0.000 0.408 563 W N 1.810 123.157 121.300 0.079 0.000 2.335 563 W HA -0.208 4.274 4.660 -0.297 0.000 0.311 563 W C 2.082 178.653 176.519 0.088 0.000 1.213 563 W CA 1.849 59.287 57.345 0.154 0.000 1.274 563 W CB -0.162 29.444 29.460 0.244 0.000 1.148 563 W HN 0.191 nan 8.180 nan 0.000 0.498 564 E N -0.288 120.125 120.200 0.355 0.000 2.130 564 E HA -0.264 3.917 4.350 -0.282 0.000 0.196 564 E C 2.232 178.771 176.600 -0.102 0.000 0.998 564 E CA 1.416 57.922 56.400 0.176 0.000 0.806 564 E CB -0.485 29.391 29.700 0.295 0.000 0.738 564 E HN 0.373 nan 8.360 nan 0.000 0.459 565 A N 0.434 123.147 122.820 -0.178 0.000 1.872 565 A HA -0.103 4.047 4.320 -0.282 0.000 0.214 565 A C 1.745 178.936 177.584 -0.655 0.000 1.187 565 A CA 0.904 52.695 52.037 -0.410 0.000 0.614 565 A CB -0.550 18.145 19.000 -0.509 0.000 0.826 565 A HN 0.171 nan 8.150 nan 0.000 0.442 566 F N 0.724 120.424 119.950 -0.417 0.000 2.661 566 F HA 0.030 4.391 4.527 -0.277 0.000 0.298 566 F C 1.864 177.348 175.800 -0.526 0.000 1.137 566 F CA 1.038 58.747 58.000 -0.485 0.000 1.454 566 F CB 0.086 38.890 39.000 -0.325 0.000 1.103 566 F HN 0.063 nan 8.300 nan 0.000 0.577 567 S N -1.399 114.025 115.700 -0.459 0.000 2.660 567 S HA 0.051 4.352 4.470 -0.282 0.000 0.227 567 S C -0.386 174.128 174.600 -0.142 0.000 0.948 567 S CA -0.312 57.626 58.200 -0.438 0.000 0.948 567 S CB -0.907 61.707 63.200 -0.977 0.000 0.779 567 S HN 0.402 nan 8.310 nan 0.000 0.487 568 Y N 0.843 121.032 120.300 -0.184 0.000 3.305 568 Y HA -0.270 4.116 4.550 -0.274 0.000 0.212 568 Y C 1.286 177.134 175.900 -0.085 0.000 1.248 568 Y CA 0.641 58.664 58.100 -0.129 0.000 1.359 568 Y CB -2.112 36.281 38.460 -0.111 0.000 1.407 568 Y HN 0.479 nan 8.280 nan 0.000 0.572 569 G N -0.668 108.124 108.800 -0.014 0.000 2.132 569 G HA2 -0.301 3.490 3.960 -0.282 0.000 0.234 569 G HA3 -0.301 3.490 3.960 -0.282 0.000 0.234 569 G C 0.149 175.106 174.900 0.095 0.000 0.989 569 G CA 0.080 45.210 45.100 0.050 0.000 0.676 569 G HN 0.550 nan 8.290 nan 0.000 0.522 570 Q N -0.121 119.725 119.800 0.076 0.000 2.421 570 Q HA 0.377 4.548 4.340 -0.282 0.000 0.255 570 Q C 0.645 176.817 176.000 0.287 0.000 1.013 570 Q CA 0.146 56.038 55.803 0.148 0.000 0.895 570 Q CB 0.765 29.567 28.738 0.107 0.000 1.271 570 Q HN 0.381 nan 8.270 nan 0.000 0.460 571 K N 3.066 123.624 120.400 0.263 0.000 2.350 571 K HA 0.146 4.296 4.320 -0.282 0.000 0.279 571 K C -2.193 174.538 176.600 0.219 0.000 1.027 571 K CA -1.400 55.040 56.287 0.254 0.000 0.969 571 K CB 0.458 33.069 32.500 0.185 0.000 0.954 571 K HN 0.318 nan 8.250 nan 0.000 0.474 572 P HA -0.011 nan 4.420 nan 0.000 0.274 572 P C -1.034 176.010 177.300 -0.427 0.000 1.231 572 P CA 0.051 62.809 63.100 -0.571 0.000 0.790 572 P CB 0.162 31.407 31.700 -0.758 0.000 0.951 573 Y N -2.040 117.964 120.300 -0.494 0.000 3.037 573 Y HA -0.249 4.128 4.550 -0.287 0.000 0.204 573 Y C 1.146 176.944 175.900 -0.170 0.000 1.275 573 Y CA 0.182 58.088 58.100 -0.323 0.000 1.066 573 Y CB -1.938 36.329 38.460 -0.323 0.000 1.305 573 Y HN 0.385 nan 8.280 nan 0.000 0.499 574 R N 1.200 121.685 120.500 -0.025 0.000 2.502 574 R HA 0.253 4.424 4.340 -0.282 0.000 0.292 574 R C 1.472 177.791 176.300 0.032 0.000 0.998 574 R CA 1.338 57.456 56.100 0.031 0.000 1.056 574 R CB -0.048 30.286 30.300 0.057 0.000 0.939 574 R HN 0.834 nan 8.270 nan 0.000 0.411 575 G N 3.436 112.258 108.800 0.037 0.000 2.234 575 G HA2 -0.318 3.472 3.960 -0.282 0.000 0.260 575 G HA3 -0.318 3.472 3.960 -0.282 0.000 0.260 575 G C 0.145 175.054 174.900 0.016 0.000 0.987 575 G CA 0.428 45.544 45.100 0.027 0.000 0.625 575 G HN 0.536 nan 8.290 nan 0.000 0.532 576 M N 0.834 120.442 119.600 0.013 0.000 2.277 576 M HA 0.438 4.749 4.480 -0.282 0.000 0.350 576 M C 0.541 176.827 176.300 -0.024 0.000 1.180 576 M CA -0.310 54.983 55.300 -0.011 0.000 1.103 576 M CB 1.156 33.742 32.600 -0.023 0.000 1.577 576 M HN 0.056 nan 8.290 nan 0.000 0.459 577 K N 1.067 121.445 120.400 -0.035 0.000 2.258 577 K HA 0.194 4.344 4.320 -0.282 0.000 0.264 577 K C 1.304 177.856 176.600 -0.081 0.000 1.007 577 K CA -0.114 56.148 56.287 -0.041 0.000 0.941 577 K CB 0.506 32.984 32.500 -0.036 0.000 0.966 577 K HN 0.907 nan 8.250 nan 0.000 0.480 578 G N 1.082 109.837 108.800 -0.075 0.000 2.505 578 G HA2 -0.351 3.440 3.960 -0.282 0.000 0.220 578 G HA3 -0.351 3.440 3.960 -0.282 0.000 0.220 578 G C 1.548 176.371 174.900 -0.128 0.000 1.145 578 G CA 1.467 46.501 45.100 -0.111 0.000 0.761 578 G HN 0.695 nan 8.290 nan 0.000 0.571 579 S N 0.695 116.339 115.700 -0.094 0.000 2.383 579 S HA -0.142 4.159 4.470 -0.282 0.000 0.229 579 S C 1.980 176.520 174.600 -0.100 0.000 1.030 579 S CA 1.782 59.928 58.200 -0.090 0.000 1.002 579 S CB -0.405 62.754 63.200 -0.068 0.000 0.829 579 S HN 0.611 nan 8.310 nan 0.000 0.467 580 E N 0.652 120.792 120.200 -0.099 0.000 2.208 580 E HA -0.002 4.179 4.350 -0.282 0.000 0.193 580 E C 2.039 178.549 176.600 -0.149 0.000 0.988 580 E CA 0.899 57.240 56.400 -0.099 0.000 0.828 580 E CB -0.211 29.444 29.700 -0.075 0.000 0.763 580 E HN 0.427 nan 8.360 nan 0.000 0.478 581 V N 0.862 120.637 119.914 -0.231 0.000 2.379 581 V HA -0.211 3.740 4.120 -0.282 0.000 0.245 581 V C 2.234 178.141 176.094 -0.313 0.000 1.044 581 V CA 1.960 64.013 62.300 -0.411 0.000 1.036 581 V CB -0.576 30.835 31.823 -0.687 0.000 0.664 581 V HN 0.303 nan 8.190 nan 0.000 0.453 582 T N 0.694 115.113 114.554 -0.225 0.000 2.684 582 T HA -0.191 3.989 4.350 -0.282 0.000 0.267 582 T C 2.097 176.738 174.700 -0.099 0.000 1.036 582 T CA 1.766 63.771 62.100 -0.159 0.000 1.148 582 T CB -0.471 68.315 68.868 -0.136 0.000 0.863 582 T HN 0.560 nan 8.240 nan 0.000 0.436 583 A N 1.556 124.320 122.820 -0.093 0.000 1.908 583 A HA -0.107 4.043 4.320 -0.282 0.000 0.218 583 A C 2.325 179.878 177.584 -0.051 0.000 1.181 583 A CA 2.000 53.999 52.037 -0.064 0.000 0.627 583 A CB -0.764 18.199 19.000 -0.062 0.000 0.818 583 A HN 0.561 nan 8.150 nan 0.000 0.445 584 M N -0.410 119.148 119.600 -0.070 0.000 2.067 584 M HA -0.128 4.183 4.480 -0.282 0.000 0.260 584 M C 1.956 178.249 176.300 -0.011 0.000 1.069 584 M CA 1.876 57.148 55.300 -0.047 0.000 1.117 584 M CB -0.346 32.215 32.600 -0.065 0.000 1.334 584 M HN 0.394 nan 8.290 nan 0.000 0.407 585 L N 0.197 121.417 121.223 -0.005 0.000 2.042 585 L HA -0.232 3.939 4.340 -0.282 0.000 0.210 585 L C 2.276 179.249 176.870 0.171 0.000 1.076 585 L CA 1.680 56.588 54.840 0.114 0.000 0.749 585 L CB -0.926 41.215 42.059 0.136 0.000 0.893 585 L HN 0.396 nan 8.230 nan 0.000 0.432 586 E N 0.239 120.504 120.200 0.110 0.000 2.209 586 E HA -0.233 3.948 4.350 -0.282 0.000 0.196 586 E C 1.692 178.258 176.600 -0.058 0.000 0.993 586 E CA 1.066 57.479 56.400 0.022 0.000 0.819 586 E CB 0.003 29.699 29.700 -0.006 0.000 0.745 586 E HN 0.388 nan 8.360 nan 0.000 0.477 587 K N -0.689 119.698 120.400 -0.021 0.000 2.505 587 K HA 0.063 4.214 4.320 -0.282 0.000 0.192 587 K C 0.883 177.476 176.600 -0.012 0.000 1.025 587 K CA 0.414 56.684 56.287 -0.027 0.000 1.086 587 K CB 0.539 33.029 32.500 -0.018 0.000 0.840 587 K HN 0.232 nan 8.250 nan 0.000 0.514 588 G N 1.337 110.143 108.800 0.010 0.000 2.162 588 G HA2 -0.309 3.481 3.960 -0.282 0.000 0.260 588 G HA3 -0.309 3.481 3.960 -0.282 0.000 0.260 588 G C -0.305 174.629 174.900 0.056 0.000 0.976 588 G CA 0.110 45.234 45.100 0.040 0.000 0.655 588 G HN 0.417 nan 8.290 nan 0.000 0.533 589 E N 0.240 120.467 120.200 0.045 0.000 2.313 589 E HA 0.650 4.831 4.350 -0.282 0.000 0.272 589 E C 0.548 177.165 176.600 0.029 0.000 1.038 589 E CA -0.453 55.969 56.400 0.036 0.000 0.863 589 E CB 0.688 30.399 29.700 0.019 0.000 1.060 589 E HN 0.185 nan 8.360 nan 0.000 0.402 590 R N 1.519 122.027 120.500 0.013 0.000 2.836 590 R HA 0.400 4.571 4.340 -0.282 0.000 0.269 590 R C -0.291 175.950 176.300 -0.098 0.000 1.010 590 R CA -0.977 55.075 56.100 -0.080 0.000 0.930 590 R CB 0.962 31.286 30.300 0.040 0.000 1.218 590 R HN 0.548 nan 8.270 nan 0.000 0.473 591 M N 0.809 120.196 119.600 -0.354 0.000 2.252 591 M HA 0.136 4.447 4.480 -0.282 0.000 0.333 591 M C 1.192 177.581 176.300 0.148 0.000 1.111 591 M CA 0.513 55.615 55.300 -0.332 0.000 1.140 591 M CB 0.334 32.326 32.600 -1.014 0.000 1.538 591 M HN 0.676 nan 8.290 nan 0.000 0.448 592 G N 0.870 109.771 108.800 0.168 0.000 2.572 592 G HA2 0.222 4.012 3.960 -0.282 0.000 0.261 592 G HA3 0.222 4.012 3.960 -0.282 0.000 0.261 592 G C -0.724 174.252 174.900 0.126 0.000 1.197 592 G CA -0.664 44.534 45.100 0.164 0.000 0.870 592 G HN 0.904 nan 8.290 nan 0.000 0.548 593 C N 2.080 121.079 119.300 -0.502 0.000 2.633 593 C HA 0.349 4.640 4.460 -0.282 0.000 0.415 593 C C -1.625 173.209 174.990 -0.259 0.000 1.393 593 C CA -1.519 57.018 59.018 -0.803 0.000 1.700 593 C CB -0.475 26.586 27.740 -1.132 0.000 2.541 593 C HN 0.518 nan 8.230 nan 0.000 0.603 594 P HA 0.271 nan 4.420 nan 0.000 0.271 594 P C -0.504 176.711 177.300 -0.142 0.000 1.216 594 P CA 0.218 63.185 63.100 -0.222 0.000 0.771 594 P CB 0.450 31.916 31.700 -0.390 0.000 0.864 595 A N 3.177 125.948 122.820 -0.082 0.000 2.591 595 A HA 0.313 4.464 4.320 -0.282 0.000 0.244 595 A C 1.667 179.251 177.584 -0.000 0.000 1.031 595 A CA 0.937 52.952 52.037 -0.037 0.000 0.767 595 A CB -1.469 17.524 19.000 -0.012 0.000 0.942 595 A HN 0.954 nan 8.150 nan 0.000 0.514 596 G N 0.665 109.460 108.800 -0.008 0.000 2.212 596 G HA2 -0.294 3.497 3.960 -0.282 0.000 0.266 596 G HA3 -0.294 3.497 3.960 -0.282 0.000 0.266 596 G C 0.825 175.728 174.900 0.005 0.000 0.978 596 G CA 0.633 45.750 45.100 0.029 0.000 0.632 596 G HN 2.013 nan 8.290 nan 0.000 0.537 597 C N 3.298 122.549 119.300 -0.080 0.000 2.651 597 C HA 0.544 4.834 4.460 -0.282 0.000 0.410 597 C C -1.011 173.819 174.990 -0.268 0.000 1.372 597 C CA -1.597 57.268 59.018 -0.255 0.000 1.707 597 C CB -0.248 27.286 27.740 -0.344 0.000 2.501 597 C HN 0.415 nan 8.230 nan 0.000 0.598 598 P HA 0.061 nan 4.420 nan 0.000 0.262 598 P C 0.593 177.756 177.300 -0.229 0.000 1.182 598 P CA 0.327 63.319 63.100 -0.180 0.000 0.761 598 P CB 0.392 32.035 31.700 -0.096 0.000 0.795 599 R N 3.870 124.290 120.500 -0.133 0.000 2.091 599 R HA -0.207 3.963 4.340 -0.282 0.000 0.238 599 R C 1.393 177.598 176.300 -0.157 0.000 1.136 599 R CA 1.994 58.038 56.100 -0.093 0.000 0.959 599 R CB -0.863 29.409 30.300 -0.047 0.000 0.856 599 R HN 0.434 nan 8.270 nan 0.000 0.437 600 E N -0.653 119.370 120.200 -0.296 0.000 2.153 600 E HA -0.124 4.056 4.350 -0.282 0.000 0.194 600 E C 1.802 178.123 176.600 -0.465 0.000 0.988 600 E CA 1.430 57.566 56.400 -0.441 0.000 0.811 600 E CB -0.094 29.134 29.700 -0.786 0.000 0.746 600 E HN 0.259 nan 8.360 nan 0.000 0.466 601 M N -0.788 118.516 119.600 -0.492 0.000 2.200 601 M HA -0.090 4.221 4.480 -0.282 0.000 0.265 601 M C 1.985 178.080 176.300 -0.340 0.000 1.066 601 M CA 1.172 56.211 55.300 -0.436 0.000 1.127 601 M CB -0.647 31.563 32.600 -0.650 0.000 1.379 601 M HN 0.199 nan 8.290 nan 0.000 0.420 602 Y N 1.942 122.004 120.300 -0.397 0.000 2.242 602 Y HA -0.205 4.175 4.550 -0.284 0.000 0.291 602 Y C 1.715 177.455 175.900 -0.266 0.000 1.137 602 Y CA 1.572 59.498 58.100 -0.289 0.000 1.181 602 Y CB -0.328 38.014 38.460 -0.196 0.000 0.989 602 Y HN 0.249 nan 8.280 nan 0.000 0.527 603 D N -0.038 120.176 120.400 -0.311 0.000 2.144 603 D HA -0.179 4.292 4.640 -0.282 0.000 0.199 603 D C 2.111 178.183 176.300 -0.380 0.000 0.984 603 D CA 1.264 55.062 54.000 -0.336 0.000 0.834 603 D CB -0.476 40.197 40.800 -0.211 0.000 0.955 603 D HN 0.376 nan 8.370 nan 0.000 0.465 604 L N 0.084 121.094 121.223 -0.355 0.000 2.056 604 L HA -0.030 4.141 4.340 -0.282 0.000 0.207 604 L C 2.145 178.738 176.870 -0.461 0.000 1.078 604 L CA 1.339 55.991 54.840 -0.313 0.000 0.749 604 L CB -0.425 41.511 42.059 -0.206 0.000 0.901 604 L HN -0.015 nan 8.230 nan 0.000 0.433 605 M N -0.614 118.604 119.600 -0.636 0.000 2.106 605 M HA -0.272 4.039 4.480 -0.282 0.000 0.259 605 M C 1.958 177.381 176.300 -1.461 0.000 1.068 605 M CA 1.889 56.503 55.300 -1.144 0.000 1.100 605 M CB -0.630 31.245 32.600 -1.208 0.000 1.351 605 M HN 0.347 nan 8.290 nan 0.000 0.404 606 N N 0.389 118.505 118.700 -0.973 0.000 2.216 606 N HA -0.093 4.477 4.740 -0.282 0.000 0.183 606 N C 1.673 176.958 175.510 -0.375 0.000 1.017 606 N CA 1.043 53.745 53.050 -0.580 0.000 0.861 606 N CB -0.290 37.927 38.487 -0.450 0.000 0.986 606 N HN 0.206 nan 8.380 nan 0.000 0.428 607 L N 1.325 122.338 121.223 -0.351 0.000 2.042 607 L HA -0.150 4.021 4.340 -0.282 0.000 0.210 607 L C 2.310 179.046 176.870 -0.223 0.000 1.076 607 L CA 1.495 56.200 54.840 -0.224 0.000 0.749 607 L CB -0.749 41.200 42.059 -0.184 0.000 0.893 607 L HN 0.154 nan 8.230 nan 0.000 0.432 608 C N -1.319 117.768 119.300 -0.355 0.000 2.411 608 C HA -0.177 4.114 4.460 -0.282 0.000 0.279 608 C C 1.683 176.490 174.990 -0.304 0.000 1.288 608 C CA 0.205 59.030 59.018 -0.321 0.000 1.764 608 C CB -1.389 26.093 27.740 -0.429 0.000 1.974 608 C HN 0.697 nan 8.230 nan 0.000 0.498 609 W N 1.113 122.101 121.300 -0.519 0.000 3.364 609 W HA 0.242 4.725 4.660 -0.296 0.000 0.397 609 W C 0.430 176.709 176.519 -0.400 0.000 1.107 609 W CA -0.587 56.147 57.345 -1.019 0.000 1.892 609 W CB -1.794 27.024 29.460 -1.070 0.000 1.027 609 W HN 0.174 nan 8.180 nan 0.000 0.761 610 T N 1.348 115.952 114.554 0.084 0.000 2.793 610 T HA -0.152 4.029 4.350 -0.282 0.000 0.289 610 T C 1.047 176.003 174.700 0.427 0.000 0.956 610 T CA 0.256 62.481 62.100 0.209 0.000 1.177 610 T CB 0.626 69.566 68.868 0.120 0.000 0.897 610 T HN 0.180 nan 8.240 nan 0.000 0.533 611 Y N 3.106 123.608 120.300 0.337 0.000 2.207 611 Y HA -0.151 4.232 4.550 -0.278 0.000 0.287 611 Y C 1.384 177.386 175.900 0.170 0.000 1.156 611 Y CA 1.245 59.538 58.100 0.323 0.000 1.182 611 Y CB 0.182 38.758 38.460 0.193 0.000 0.979 611 Y HN 0.609 nan 8.280 nan 0.000 0.521 612 D N -0.366 120.234 120.400 0.333 0.000 2.325 612 D HA 0.087 4.558 4.640 -0.282 0.000 0.251 612 D C 1.071 177.438 176.300 0.112 0.000 1.196 612 D CA 0.106 54.230 54.000 0.206 0.000 0.866 612 D CB 1.266 42.164 40.800 0.163 0.000 1.101 612 D HN 0.078 nan 8.370 nan 0.000 0.476 613 V N 4.185 124.129 119.914 0.051 0.000 2.233 613 V HA -0.346 3.605 4.120 -0.282 0.000 0.252 613 V C 1.975 178.087 176.094 0.030 0.000 1.063 613 V CA 2.250 64.562 62.300 0.021 0.000 1.032 613 V CB -0.823 30.984 31.823 -0.027 0.000 0.645 613 V HN 0.655 nan 8.190 nan 0.000 0.446 614 E N 0.574 120.789 120.200 0.026 0.000 2.209 614 E HA -0.164 4.017 4.350 -0.282 0.000 0.196 614 E C 1.702 178.318 176.600 0.027 0.000 0.993 614 E CA 1.363 57.777 56.400 0.022 0.000 0.819 614 E CB -0.287 29.423 29.700 0.017 0.000 0.745 614 E HN 0.641 nan 8.360 nan 0.000 0.477 615 N N 0.231 118.955 118.700 0.040 0.000 2.205 615 N HA 0.020 4.591 4.740 -0.282 0.000 0.201 615 N C 0.016 175.545 175.510 0.031 0.000 1.128 615 N CA -0.071 52.999 53.050 0.034 0.000 0.867 615 N CB 0.484 38.994 38.487 0.039 0.000 0.996 615 N HN 0.030 nan 8.380 nan 0.000 0.503 616 R N 2.749 123.274 120.500 0.042 0.000 2.442 616 R HA 0.154 4.325 4.340 -0.282 0.000 0.291 616 R C -2.291 174.001 176.300 -0.013 0.000 1.069 616 R CA -1.070 55.047 56.100 0.028 0.000 1.022 616 R CB 0.601 30.944 30.300 0.072 0.000 0.976 616 R HN -0.047 nan 8.270 nan 0.000 0.443 617 P HA 0.071 nan 4.420 nan 0.000 0.272 617 P C -0.258 176.976 177.300 -0.111 0.000 1.223 617 P CA -0.220 62.843 63.100 -0.062 0.000 0.784 617 P CB 0.790 32.448 31.700 -0.070 0.000 0.923 618 G N 0.202 108.952 108.800 -0.083 0.000 2.588 618 G HA2 0.192 3.983 3.960 -0.282 0.000 0.278 618 G HA3 0.192 3.983 3.960 -0.282 0.000 0.278 618 G C 0.329 175.139 174.900 -0.150 0.000 1.307 618 G CA -0.612 44.426 45.100 -0.105 0.000 1.016 618 G HN 0.354 nan 8.290 nan 0.000 0.503 619 F N 0.363 120.304 119.950 -0.016 0.000 2.325 619 F HA 0.037 4.401 4.527 -0.271 0.000 0.299 619 F C 2.931 178.705 175.800 -0.044 0.000 1.090 619 F CA 0.987 58.947 58.000 -0.067 0.000 1.392 619 F CB 0.091 39.037 39.000 -0.091 0.000 1.053 619 F HN 0.406 nan 8.300 nan 0.000 0.521 620 A N 0.398 123.311 122.820 0.154 0.000 1.892 620 A HA -0.239 3.912 4.320 -0.282 0.000 0.218 620 A C 2.406 180.029 177.584 0.066 0.000 1.188 620 A CA 2.114 54.210 52.037 0.098 0.000 0.631 620 A CB -1.293 17.753 19.000 0.076 0.000 0.822 620 A HN 0.327 nan 8.150 nan 0.000 0.447 621 A N -0.970 121.872 122.820 0.037 0.000 1.898 621 A HA 0.072 4.223 4.320 -0.282 0.000 0.216 621 A C 2.254 179.846 177.584 0.014 0.000 1.181 621 A CA 1.663 53.709 52.037 0.015 0.000 0.620 621 A CB -0.849 18.146 19.000 -0.007 0.000 0.819 621 A HN 0.380 nan 8.150 nan 0.000 0.442 622 V N 0.223 120.142 119.914 0.009 0.000 2.307 622 V HA -0.222 3.729 4.120 -0.282 0.000 0.245 622 V C 2.692 178.833 176.094 0.079 0.000 1.045 622 V CA 2.186 64.504 62.300 0.030 0.000 1.024 622 V CB -0.612 31.201 31.823 -0.016 0.000 0.651 622 V HN 0.662 nan 8.190 nan 0.000 0.449 623 E N 0.207 120.465 120.200 0.096 0.000 2.070 623 E HA -0.264 3.916 4.350 -0.282 0.000 0.197 623 E C 2.204 178.855 176.600 0.084 0.000 1.004 623 E CA 1.837 58.313 56.400 0.127 0.000 0.805 623 E CB -0.325 29.442 29.700 0.112 0.000 0.744 623 E HN 0.449 nan 8.360 nan 0.000 0.451 624 L N 1.035 122.287 121.223 0.048 0.000 2.046 624 L HA -0.146 4.024 4.340 -0.282 0.000 0.208 624 L C 2.612 179.470 176.870 -0.021 0.000 1.077 624 L CA 1.676 56.520 54.840 0.007 0.000 0.747 624 L CB -0.422 41.649 42.059 0.020 0.000 0.896 624 L HN -0.030 nan 8.230 nan 0.000 0.432 625 R N -0.679 119.823 120.500 0.002 0.000 2.096 625 R HA -0.152 4.019 4.340 -0.282 0.000 0.240 625 R C 2.295 178.604 176.300 0.015 0.000 1.139 625 R CA 1.970 58.073 56.100 0.005 0.000 0.952 625 R CB -0.790 29.511 30.300 0.001 0.000 0.854 625 R HN 0.386 nan 8.270 nan 0.000 0.436 626 L N -0.262 120.975 121.223 0.023 0.000 2.056 626 L HA -0.142 4.028 4.340 -0.282 0.000 0.207 626 L C 2.693 179.420 176.870 -0.238 0.000 1.078 626 L CA 1.307 56.158 54.840 0.018 0.000 0.749 626 L CB -0.317 41.828 42.059 0.144 0.000 0.901 626 L HN 0.222 nan 8.230 nan 0.000 0.433 627 R N 0.102 120.321 120.500 -0.468 0.000 2.070 627 R HA -0.184 3.987 4.340 -0.282 0.000 0.233 627 R C 2.094 178.014 176.300 -0.632 0.000 1.137 627 R CA 1.826 57.418 56.100 -0.846 0.000 0.945 627 R CB -0.207 29.748 30.300 -0.575 0.000 0.845 627 R HN 0.425 nan 8.270 nan 0.000 0.430 628 N N 0.054 118.582 118.700 -0.286 0.000 2.043 628 N HA -0.236 4.335 4.740 -0.282 0.000 0.193 628 N C 1.671 177.170 175.510 -0.018 0.000 1.037 628 N CA 1.484 54.465 53.050 -0.114 0.000 0.851 628 N CB -0.696 37.780 38.487 -0.019 0.000 1.027 628 N HN 0.300 nan 8.380 nan 0.000 0.422 629 Y N 0.736 120.993 120.300 -0.071 0.000 2.181 629 Y HA -0.260 4.119 4.550 -0.285 0.000 0.288 629 Y C 2.473 178.404 175.900 0.051 0.000 1.146 629 Y CA 1.334 59.430 58.100 -0.007 0.000 1.164 629 Y CB -0.694 37.767 38.460 0.002 0.000 0.982 629 Y HN 0.077 nan 8.280 nan 0.000 0.515 630 Y N -0.396 119.821 120.300 -0.138 0.000 2.128 630 Y HA -0.330 4.058 4.550 -0.271 0.000 0.284 630 Y C 2.041 177.944 175.900 0.005 0.000 1.154 630 Y CA 2.016 60.044 58.100 -0.119 0.000 1.149 630 Y CB -1.107 37.280 38.460 -0.122 0.000 0.976 630 Y HN 0.183 nan 8.280 nan 0.000 0.505 631 Y N -0.017 120.132 120.300 -0.252 0.000 2.352 631 Y HA -0.140 4.242 4.550 -0.281 0.000 0.292 631 Y C 2.365 178.112 175.900 -0.255 0.000 1.136 631 Y CA 1.166 59.092 58.100 -0.291 0.000 1.227 631 Y CB -1.162 37.217 38.460 -0.134 0.000 0.991 631 Y HN 0.226 nan 8.280 nan 0.000 0.545 632 D N -0.643 119.710 120.400 -0.078 0.000 2.178 632 D HA -0.093 4.377 4.640 -0.282 0.000 0.202 632 D C 1.977 178.148 176.300 -0.214 0.000 0.974 632 D CA 0.698 54.619 54.000 -0.131 0.000 0.841 632 D CB 0.173 40.895 40.800 -0.129 0.000 0.953 632 D HN 0.103 nan 8.370 nan 0.000 0.478 633 V N -0.437 119.279 119.914 -0.331 0.000 3.590 633 V HA 0.097 4.048 4.120 -0.282 0.000 0.265 633 V C 0.776 176.748 176.094 -0.203 0.000 1.239 633 V CA 0.163 62.280 62.300 -0.305 0.000 1.117 633 V CB 0.773 32.323 31.823 -0.456 0.000 0.818 633 V HN -0.081 nan 8.190 nan 0.000 0.451 634 V N 0.000 119.758 119.914 -0.260 0.000 2.409 634 V HA 0.000 3.951 4.120 -0.282 0.000 0.244 634 V CA 0.000 62.164 62.300 -0.227 0.000 1.235 634 V CB 0.000 31.603 31.823 -0.367 0.000 1.184 634 V HN 0.000 nan 8.190 nan 0.000 0.556