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 2g93_1_A DATA FIRST_RESID 342 DATA SEQUENCE YTRVVWcAVG PEEQKKcQQW SQQSGQNVTc ATASTTDDcI VLVLKGEADA DATA SEQUENCE LNLDGGYIYT AGKcGLVPVL AENRKSSKHS SLDcVLRPTE GYLAVAVVKK DATA SEQUENCE ANEGLTWNSL KDKKScHTAV DRTAGWNIPM GLIVNQTGSc AFDEFFSQSc DATA SEQUENCE APGADPKSRL cALcAGDDQG LDKcVPNSKE KYYGYTGAFR cLAEDVGDVA DATA SEQUENCE FVKNDTVWEN TNGESTADWA KNLKREDFRL LcLDGTRKPV TEAQScHLAV DATA SEQUENCE APNHAVVSRS DRAAHVEQVL LHQQALFGKN GKNcPDKFcL FKSETKNLLF DATA SEQUENCE NDNTEcLAKL GGRPTYEEYL GTEYVTAIAN LKKcSXXXXL EAcAF 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 342 Y HA 0.000 nan 4.550 nan 0.000 0.201 342 Y C 0.000 176.016 175.900 0.193 0.000 1.272 342 Y CA 0.000 58.210 58.100 0.183 0.000 1.940 342 Y CB 0.000 38.511 38.460 0.086 0.000 1.050 343 T N 3.363 118.082 114.554 0.275 0.000 2.926 343 T HA 0.682 5.063 4.350 0.052 0.000 0.289 343 T C -0.243 174.478 174.700 0.034 0.000 1.054 343 T CA -0.803 61.236 62.100 -0.102 0.000 1.015 343 T CB 1.283 70.060 68.868 -0.151 0.000 1.167 343 T HN 0.535 nan 8.240 nan 0.000 0.526 344 R N 0.633 121.066 120.500 -0.112 0.000 2.774 344 R HA 0.513 4.884 4.340 0.052 0.000 0.269 344 R C -0.666 175.697 176.300 0.105 0.000 1.068 344 R CA -0.653 55.422 56.100 -0.042 0.000 1.180 344 R CB 0.102 30.346 30.300 -0.093 0.000 1.077 344 R HN 0.227 nan 8.270 nan 0.000 0.513 345 V N 1.929 121.888 119.914 0.074 0.000 2.459 345 V HA 0.210 4.360 4.120 0.052 0.000 0.295 345 V C -0.282 175.845 176.094 0.054 0.000 1.029 345 V CA -0.802 61.569 62.300 0.119 0.000 0.874 345 V CB 1.988 33.906 31.823 0.159 0.000 0.985 345 V HN 0.460 nan 8.190 nan 0.000 0.438 346 V N 4.734 124.680 119.914 0.054 0.000 2.348 346 V HA 0.287 4.438 4.120 0.052 0.000 0.270 346 V C -0.139 176.000 176.094 0.075 0.000 1.037 346 V CA -0.558 61.759 62.300 0.027 0.000 0.872 346 V CB 1.173 32.987 31.823 -0.015 0.000 1.002 346 V HN 0.838 nan 8.190 nan 0.000 0.464 347 W N 4.891 126.130 121.300 -0.103 0.000 2.313 347 W HA 0.391 5.081 4.660 0.050 0.000 0.328 347 W C -0.289 176.211 176.519 -0.032 0.000 1.197 347 W CA -0.562 56.757 57.345 -0.044 0.000 1.235 347 W CB 1.713 31.149 29.460 -0.041 0.000 1.158 347 W HN 0.561 nan 8.180 nan 0.000 0.578 348 c N 5.577 124.007 118.600 -0.284 0.000 2.264 348 c HA 0.709 5.310 4.570 0.052 0.000 0.324 348 c C 0.329 174.418 174.090 -0.002 0.000 1.267 348 c CA -0.323 55.924 56.329 -0.137 0.000 1.618 348 c CB -0.900 41.474 42.510 -0.226 0.000 2.278 348 c HN 0.568 nan 8.230 nan 0.000 0.499 349 A N 5.143 128.022 122.820 0.097 0.000 2.301 349 A HA 0.671 5.022 4.320 0.052 0.000 0.312 349 A C -0.494 177.107 177.584 0.029 0.000 1.182 349 A CA -0.308 51.806 52.037 0.129 0.000 0.826 349 A CB 0.721 19.809 19.000 0.148 0.000 1.134 349 A HN 0.812 nan 8.150 nan 0.000 0.501 350 V N 2.839 122.766 119.914 0.021 0.000 2.304 350 V HA 0.618 4.769 4.120 0.052 0.000 0.269 350 V C 0.847 176.916 176.094 -0.041 0.000 1.036 350 V CA 0.865 63.143 62.300 -0.037 0.000 0.840 350 V CB -0.386 31.401 31.823 -0.059 0.000 1.036 350 V HN 1.931 nan 8.190 nan 0.000 0.466 351 G N 7.204 115.973 108.800 -0.052 0.000 2.756 351 G HA2 -0.097 3.894 3.960 0.052 0.000 0.678 351 G HA3 -0.097 3.894 3.960 0.052 0.000 0.678 351 G C -2.116 172.775 174.900 -0.015 0.000 1.349 351 G CA -0.319 44.749 45.100 -0.052 0.000 0.847 351 G HN 0.500 nan 8.290 nan 0.000 0.548 352 P HA 0.036 nan 4.420 nan 0.000 0.218 352 P C 1.517 178.830 177.300 0.022 0.000 1.149 352 P CA 1.762 64.863 63.100 0.002 0.000 0.817 352 P CB 0.092 31.789 31.700 -0.005 0.000 0.785 353 E N -0.057 120.161 120.200 0.029 0.000 2.072 353 E HA -0.145 4.236 4.350 0.052 0.000 0.190 353 E C 1.974 178.618 176.600 0.073 0.000 0.982 353 E CA 0.814 57.245 56.400 0.052 0.000 0.803 353 E CB -0.360 29.377 29.700 0.062 0.000 0.755 353 E HN 0.406 nan 8.360 nan 0.000 0.453 354 E N 0.994 121.240 120.200 0.077 0.000 2.110 354 E HA -0.237 4.144 4.350 0.052 0.000 0.193 354 E C 2.187 178.853 176.600 0.109 0.000 0.988 354 E CA 0.786 57.251 56.400 0.108 0.000 0.804 354 E CB -0.073 29.695 29.700 0.113 0.000 0.745 354 E HN 0.259 nan 8.360 nan 0.000 0.458 355 Q N 1.500 121.345 119.800 0.075 0.000 2.096 355 Q HA -0.238 4.133 4.340 0.052 0.000 0.204 355 Q C 2.196 178.230 176.000 0.057 0.000 0.982 355 Q CA 1.724 57.565 55.803 0.063 0.000 0.850 355 Q CB -0.008 28.749 28.738 0.032 0.000 0.901 355 Q HN 0.050 nan 8.270 nan 0.000 0.422 356 K N 0.514 120.946 120.400 0.052 0.000 2.026 356 K HA -0.223 4.128 4.320 0.052 0.000 0.208 356 K C 2.157 178.793 176.600 0.060 0.000 1.048 356 K CA 1.687 58.000 56.287 0.044 0.000 0.929 356 K CB -0.115 32.411 32.500 0.044 0.000 0.713 356 K HN 0.060 nan 8.250 nan 0.000 0.439 357 K N 0.334 120.795 120.400 0.101 0.000 2.057 357 K HA -0.168 4.183 4.320 0.052 0.000 0.206 357 K C 2.247 178.942 176.600 0.158 0.000 1.050 357 K CA 1.514 57.894 56.287 0.155 0.000 0.935 357 K CB -0.325 32.288 32.500 0.188 0.000 0.715 357 K HN 0.318 nan 8.250 nan 0.000 0.439 358 c N 1.437 120.134 118.600 0.161 0.000 2.429 358 c HA -0.084 4.517 4.570 0.052 0.000 0.277 358 c C 2.590 176.700 174.090 0.034 0.000 1.262 358 c CA 1.147 57.583 56.329 0.178 0.000 1.733 358 c CB -0.756 41.861 42.510 0.179 0.000 2.010 358 c HN 0.561 nan 8.230 nan 0.000 0.483 359 Q N -0.347 119.451 119.800 -0.003 0.000 2.096 359 Q HA -0.249 4.122 4.340 0.052 0.000 0.204 359 Q C 2.387 178.307 176.000 -0.134 0.000 0.982 359 Q CA 1.917 57.684 55.803 -0.061 0.000 0.850 359 Q CB -0.197 28.520 28.738 -0.036 0.000 0.901 359 Q HN 0.753 nan 8.270 nan 0.000 0.422 360 Q N -0.740 118.959 119.800 -0.168 0.000 2.084 360 Q HA -0.199 4.172 4.340 0.052 0.000 0.202 360 Q C 1.802 177.394 176.000 -0.679 0.000 0.978 360 Q CA 1.197 56.789 55.803 -0.351 0.000 0.844 360 Q CB -0.285 28.271 28.738 -0.303 0.000 0.898 360 Q HN 0.478 nan 8.270 nan 0.000 0.426 361 W N 1.272 121.982 121.300 -0.984 0.000 2.358 361 W HA -0.169 4.523 4.660 0.052 0.000 0.303 361 W C 2.493 178.679 176.519 -0.556 0.000 1.208 361 W CA 1.506 58.224 57.345 -1.045 0.000 1.274 361 W CB -0.809 28.341 29.460 -0.516 0.000 1.138 361 W HN 0.020 nan 8.180 nan 0.000 0.515 362 S N -0.209 115.303 115.700 -0.313 0.000 2.353 362 S HA -0.309 4.192 4.470 0.052 0.000 0.222 362 S C 2.005 176.483 174.600 -0.203 0.000 1.035 362 S CA 1.964 59.984 58.200 -0.301 0.000 1.025 362 S CB -0.695 62.379 63.200 -0.211 0.000 0.902 362 S HN 0.522 nan 8.310 nan 0.000 0.440 363 Q N -0.134 119.553 119.800 -0.188 0.000 2.030 363 Q HA -0.170 4.201 4.340 0.052 0.000 0.204 363 Q C 2.308 178.244 176.000 -0.106 0.000 0.986 363 Q CA 1.708 57.432 55.803 -0.132 0.000 0.843 363 Q CB -0.213 28.447 28.738 -0.130 0.000 0.904 363 Q HN 0.518 nan 8.270 nan 0.000 0.420 364 Q N -0.139 119.550 119.800 -0.184 0.000 2.224 364 Q HA -0.100 4.271 4.340 0.052 0.000 0.203 364 Q C 2.056 178.146 176.000 0.150 0.000 0.970 364 Q CA 1.542 57.300 55.803 -0.075 0.000 0.865 364 Q CB -0.071 28.474 28.738 -0.322 0.000 0.922 364 Q HN 0.466 nan 8.270 nan 0.000 0.445 365 S N -0.994 114.756 115.700 0.084 0.000 2.603 365 S HA 0.181 4.682 4.470 0.052 0.000 0.220 365 S C 1.284 175.954 174.600 0.117 0.000 0.967 365 S CA 0.500 58.828 58.200 0.213 0.000 0.920 365 S CB 0.002 63.260 63.200 0.096 0.000 0.773 365 S HN 0.439 nan 8.310 nan 0.000 0.529 366 G N 1.641 110.478 108.800 0.061 0.000 2.221 366 G HA2 -0.284 3.707 3.960 0.052 0.000 0.265 366 G HA3 -0.284 3.707 3.960 0.052 0.000 0.265 366 G C 0.363 175.278 174.900 0.024 0.000 1.041 366 G CA 0.185 45.315 45.100 0.049 0.000 0.807 366 G HN 0.579 nan 8.290 nan 0.000 0.502 367 Q N -2.411 117.372 119.800 -0.029 0.000 2.424 367 Q HA -0.209 4.162 4.340 0.052 0.000 0.234 367 Q C 1.451 177.413 176.000 -0.063 0.000 0.748 367 Q CA 1.359 57.125 55.803 -0.061 0.000 1.286 367 Q CB -1.755 26.957 28.738 -0.044 0.000 1.494 367 Q HN 0.707 nan 8.270 nan 0.000 0.683 368 N N 0.134 118.822 118.700 -0.021 0.000 2.309 368 N HA -0.041 4.730 4.740 0.052 0.000 0.182 368 N C 0.719 176.176 175.510 -0.089 0.000 1.018 368 N CA 0.920 53.972 53.050 0.003 0.000 0.876 368 N CB 0.344 38.909 38.487 0.131 0.000 0.972 368 N HN 0.088 nan 8.380 nan 0.000 0.434 369 V N 0.131 119.913 119.914 -0.221 0.000 2.495 369 V HA 0.368 4.519 4.120 0.052 0.000 0.298 369 V C 0.272 176.178 176.094 -0.313 0.000 1.031 369 V CA -0.627 61.447 62.300 -0.376 0.000 0.871 369 V CB 2.007 33.269 31.823 -0.936 0.000 0.988 369 V HN 0.001 nan 8.190 nan 0.000 0.432 370 T N 3.348 117.782 114.554 -0.201 0.000 2.888 370 T HA 0.606 4.987 4.350 0.052 0.000 0.288 370 T C -0.986 173.666 174.700 -0.080 0.000 1.063 370 T CA -0.303 61.715 62.100 -0.136 0.000 1.010 370 T CB 1.546 70.360 68.868 -0.090 0.000 1.214 370 T HN 0.750 nan 8.240 nan 0.000 0.533 371 c N 2.273 120.847 118.600 -0.045 0.000 2.498 371 c HA 0.942 5.543 4.570 0.052 0.000 0.316 371 c C 0.253 174.344 174.090 0.003 0.000 1.209 371 c CA -0.818 55.517 56.329 0.012 0.000 1.518 371 c CB 0.331 42.852 42.510 0.018 0.000 2.147 371 c HN 1.032 nan 8.230 nan 0.000 0.483 372 A N 2.299 125.127 122.820 0.013 0.000 2.355 372 A HA 0.930 5.281 4.320 0.052 0.000 0.324 372 A C -0.357 177.222 177.584 -0.008 0.000 1.117 372 A CA -0.240 51.787 52.037 -0.017 0.000 0.785 372 A CB 1.028 20.002 19.000 -0.043 0.000 1.254 372 A HN 0.805 nan 8.150 nan 0.000 0.453 373 T N 0.679 115.219 114.554 -0.023 0.000 2.876 373 T HA 0.773 5.154 4.350 0.052 0.000 0.289 373 T C -0.296 174.376 174.700 -0.047 0.000 1.014 373 T CA 0.119 62.206 62.100 -0.022 0.000 0.986 373 T CB 1.735 70.597 68.868 -0.011 0.000 1.021 373 T HN 1.467 nan 8.240 nan 0.000 0.458 374 A N 0.901 123.686 122.820 -0.059 0.000 2.527 374 A HA 0.748 5.099 4.320 0.052 0.000 0.293 374 A C 0.862 178.400 177.584 -0.078 0.000 1.117 374 A CA -0.668 51.324 52.037 -0.076 0.000 0.723 374 A CB 1.275 20.213 19.000 -0.104 0.000 1.313 374 A HN 0.650 nan 8.150 nan 0.000 0.411 375 S N -0.323 115.329 115.700 -0.080 0.000 2.461 375 S HA 0.112 4.613 4.470 0.052 0.000 0.228 375 S C 0.879 175.414 174.600 -0.108 0.000 1.005 375 S CA 1.362 59.511 58.200 -0.085 0.000 0.942 375 S CB -0.203 62.956 63.200 -0.070 0.000 0.776 375 S HN 1.261 nan 8.310 nan 0.000 0.514 376 T N -2.781 111.706 114.554 -0.112 0.000 2.864 376 T HA 0.361 4.742 4.350 0.052 0.000 0.299 376 T C 0.811 175.410 174.700 -0.168 0.000 1.166 376 T CA -0.567 61.455 62.100 -0.130 0.000 1.007 376 T CB 1.294 70.108 68.868 -0.090 0.000 1.219 376 T HN -0.177 nan 8.240 nan 0.000 0.506 377 T N 1.052 115.462 114.554 -0.240 0.000 2.720 377 T HA -0.106 4.275 4.350 0.052 0.000 0.268 377 T C 1.386 175.906 174.700 -0.300 0.000 1.037 377 T CA 1.748 63.619 62.100 -0.381 0.000 1.144 377 T CB -0.581 67.769 68.868 -0.865 0.000 0.864 377 T HN 0.697 nan 8.240 nan 0.000 0.444 378 D N 1.204 121.493 120.400 -0.184 0.000 2.123 378 D HA -0.101 4.570 4.640 0.052 0.000 0.196 378 D C 1.928 178.116 176.300 -0.186 0.000 0.992 378 D CA 1.045 55.038 54.000 -0.012 0.000 0.833 378 D CB -0.415 40.509 40.800 0.207 0.000 0.954 378 D HN 0.298 nan 8.370 nan 0.000 0.455 379 D N -0.363 119.936 120.400 -0.169 0.000 2.144 379 D HA -0.091 4.580 4.640 0.052 0.000 0.199 379 D C 2.143 178.302 176.300 -0.236 0.000 0.984 379 D CA 0.417 54.292 54.000 -0.209 0.000 0.834 379 D CB -0.447 40.270 40.800 -0.139 0.000 0.955 379 D HN 0.191 nan 8.370 nan 0.000 0.465 380 c N 0.235 118.708 118.600 -0.213 0.000 2.425 380 c HA -0.058 4.543 4.570 0.052 0.000 0.277 380 c C 2.788 176.734 174.090 -0.239 0.000 1.280 380 c CA 0.049 56.252 56.329 -0.210 0.000 1.744 380 c CB -0.919 41.470 42.510 -0.202 0.000 1.989 380 c HN 0.346 nan 8.230 nan 0.000 0.491 381 I N 0.066 120.480 120.570 -0.261 0.000 2.208 381 I HA -0.189 4.012 4.170 0.052 0.000 0.245 381 I C 2.393 178.306 176.117 -0.340 0.000 1.097 381 I CA 1.411 62.560 61.300 -0.252 0.000 1.363 381 I CB -0.449 37.456 38.000 -0.159 0.000 1.051 381 I HN 0.140 nan 8.210 nan 0.000 0.413 382 V N 0.993 120.598 119.914 -0.516 0.000 2.343 382 V HA -0.277 3.874 4.120 0.052 0.000 0.247 382 V C 2.382 178.306 176.094 -0.283 0.000 1.051 382 V CA 1.663 63.661 62.300 -0.502 0.000 1.036 382 V CB -0.477 30.993 31.823 -0.588 0.000 0.654 382 V HN 0.372 nan 8.190 nan 0.000 0.451 383 L N -0.503 120.578 121.223 -0.236 0.000 2.042 383 L HA -0.172 4.199 4.340 0.052 0.000 0.210 383 L C 2.467 179.246 176.870 -0.153 0.000 1.076 383 L CA 1.221 55.959 54.840 -0.170 0.000 0.749 383 L CB -0.655 41.314 42.059 -0.151 0.000 0.893 383 L HN 0.219 nan 8.230 nan 0.000 0.432 384 V N 0.047 119.860 119.914 -0.169 0.000 2.295 384 V HA -0.289 3.862 4.120 0.052 0.000 0.246 384 V C 2.405 178.428 176.094 -0.118 0.000 1.049 384 V CA 1.616 63.830 62.300 -0.143 0.000 1.024 384 V CB -0.396 31.333 31.823 -0.155 0.000 0.648 384 V HN 0.339 nan 8.190 nan 0.000 0.447 385 L N -0.437 120.707 121.223 -0.131 0.000 2.042 385 L HA -0.203 4.168 4.340 0.052 0.000 0.210 385 L C 2.537 179.355 176.870 -0.087 0.000 1.076 385 L CA 1.695 56.475 54.840 -0.100 0.000 0.749 385 L CB -0.579 41.415 42.059 -0.108 0.000 0.893 385 L HN 0.277 nan 8.230 nan 0.000 0.432 386 K N -0.272 120.067 120.400 -0.102 0.000 2.365 386 K HA -0.001 4.350 4.320 0.052 0.000 0.199 386 K C 1.283 177.841 176.600 -0.071 0.000 1.045 386 K CA 0.724 56.962 56.287 -0.082 0.000 0.962 386 K CB -0.015 32.431 32.500 -0.090 0.000 0.759 386 K HN 0.477 nan 8.250 nan 0.000 0.469 387 G N 1.649 110.403 108.800 -0.076 0.000 2.141 387 G HA2 -0.274 3.717 3.960 0.052 0.000 0.242 387 G HA3 -0.274 3.717 3.960 0.052 0.000 0.242 387 G C 0.407 175.267 174.900 -0.068 0.000 0.982 387 G CA 0.414 45.474 45.100 -0.067 0.000 0.662 387 G HN 0.434 nan 8.290 nan 0.000 0.527 388 E N -0.231 119.923 120.200 -0.077 0.000 2.442 388 E HA 0.483 4.864 4.350 0.052 0.000 0.195 388 E C 1.241 177.796 176.600 -0.075 0.000 1.030 388 E CA 0.712 57.069 56.400 -0.072 0.000 0.869 388 E CB 0.375 30.030 29.700 -0.075 0.000 0.857 388 E HN 0.843 nan 8.360 nan 0.000 0.505 389 A N 0.198 122.965 122.820 -0.089 0.000 2.515 389 A HA 0.341 4.692 4.320 0.052 0.000 0.296 389 A C -0.470 177.055 177.584 -0.098 0.000 1.094 389 A CA -0.726 51.253 52.037 -0.097 0.000 0.718 389 A CB 1.417 20.339 19.000 -0.130 0.000 1.307 389 A HN -0.118 nan 8.150 nan 0.000 0.408 390 D N -0.072 120.274 120.400 -0.091 0.000 2.323 390 D HA 0.418 5.089 4.640 0.052 0.000 0.218 390 D C 0.653 176.868 176.300 -0.141 0.000 0.973 390 D CA 1.746 55.705 54.000 -0.068 0.000 0.890 390 D CB 0.774 41.587 40.800 0.021 0.000 1.011 390 D HN 0.861 nan 8.370 nan 0.000 0.499 391 A N 0.172 122.813 122.820 -0.299 0.000 2.601 391 A HA 0.665 5.016 4.320 0.052 0.000 0.291 391 A C -1.707 175.233 177.584 -1.073 0.000 1.075 391 A CA -0.753 50.977 52.037 -0.511 0.000 0.671 391 A CB 1.105 19.876 19.000 -0.381 0.000 1.277 391 A HN 0.139 nan 8.150 nan 0.000 0.417 392 L N -1.412 119.254 121.223 -0.929 0.000 2.838 392 L HA 0.783 5.154 4.340 0.052 0.000 0.266 392 L C -1.175 175.505 176.870 -0.317 0.000 1.040 392 L CA -0.966 53.299 54.840 -0.957 0.000 0.906 392 L CB 1.874 43.599 42.059 -0.557 0.000 1.501 392 L HN 0.667 nan 8.230 nan 0.000 0.407 393 N N 0.941 119.634 118.700 -0.011 0.000 2.438 393 N HA 0.726 5.497 4.740 0.052 0.000 0.282 393 N C -1.572 174.010 175.510 0.120 0.000 1.037 393 N CA -0.249 52.895 53.050 0.158 0.000 0.942 393 N CB 1.128 39.728 38.487 0.188 0.000 1.136 393 N HN 0.700 nan 8.380 nan 0.000 0.481 394 L N 1.562 122.870 121.223 0.141 0.000 2.381 394 L HA 0.401 4.772 4.340 0.052 0.000 0.268 394 L C -0.117 176.750 176.870 -0.005 0.000 0.997 394 L CA -1.246 53.669 54.840 0.125 0.000 0.818 394 L CB 1.891 44.039 42.059 0.149 0.000 1.310 394 L HN 0.578 nan 8.230 nan 0.000 0.416 395 D N 1.158 121.417 120.400 -0.235 0.000 2.400 395 D HA 0.104 4.775 4.640 0.052 0.000 0.238 395 D C 1.348 177.649 176.300 0.002 0.000 1.157 395 D CA 0.604 54.246 54.000 -0.596 0.000 0.889 395 D CB 1.675 42.187 40.800 -0.480 0.000 1.199 395 D HN 0.621 nan 8.370 nan 0.000 0.436 396 G N 1.946 110.858 108.800 0.186 0.000 2.469 396 G HA2 -0.262 3.729 3.960 0.052 0.000 0.220 396 G HA3 -0.262 3.729 3.960 0.052 0.000 0.220 396 G C 1.403 176.514 174.900 0.352 0.000 1.136 396 G CA 0.806 46.120 45.100 0.357 0.000 0.759 396 G HN 0.638 nan 8.290 nan 0.000 0.562 397 G N -0.228 108.686 108.800 0.190 0.000 2.422 397 G HA2 -0.183 3.808 3.960 0.052 0.000 0.218 397 G HA3 -0.183 3.808 3.960 0.052 0.000 0.218 397 G C 1.582 176.531 174.900 0.083 0.000 1.146 397 G CA 0.995 46.135 45.100 0.066 0.000 0.769 397 G HN 0.451 nan 8.290 nan 0.000 0.547 398 Y N 0.419 120.808 120.300 0.148 0.000 2.395 398 Y HA 0.225 4.807 4.550 0.054 0.000 0.293 398 Y C 2.662 178.629 175.900 0.111 0.000 1.123 398 Y CA -0.448 57.718 58.100 0.109 0.000 1.227 398 Y CB -0.241 38.255 38.460 0.059 0.000 1.012 398 Y HN 0.138 nan 8.280 nan 0.000 0.552 399 I N -1.238 119.508 120.570 0.293 0.000 2.361 399 I HA -0.351 3.850 4.170 0.052 0.000 0.251 399 I C 2.209 178.434 176.117 0.180 0.000 1.133 399 I CA 1.571 63.010 61.300 0.231 0.000 1.413 399 I CB -0.465 37.724 38.000 0.315 0.000 1.073 399 I HN 0.207 nan 8.210 nan 0.000 0.424 400 Y N 1.885 122.258 120.300 0.123 0.000 2.145 400 Y HA -0.277 4.305 4.550 0.053 0.000 0.286 400 Y C 2.745 178.598 175.900 -0.078 0.000 1.145 400 Y CA 2.241 60.377 58.100 0.060 0.000 1.148 400 Y CB -0.505 37.979 38.460 0.040 0.000 0.981 400 Y HN 0.017 nan 8.280 nan 0.000 0.507 401 T N 0.631 115.257 114.554 0.120 0.000 2.684 401 T HA -0.239 4.142 4.350 0.052 0.000 0.267 401 T C 2.070 176.717 174.700 -0.087 0.000 1.036 401 T CA 1.675 63.787 62.100 0.019 0.000 1.148 401 T CB -0.812 68.158 68.868 0.171 0.000 0.863 401 T HN 0.505 nan 8.240 nan 0.000 0.436 402 A N 1.187 123.982 122.820 -0.041 0.000 1.930 402 A HA 0.152 4.502 4.320 0.052 0.000 0.217 402 A C 2.611 180.046 177.584 -0.250 0.000 1.175 402 A CA 1.805 53.799 52.037 -0.072 0.000 0.627 402 A CB -1.284 17.702 19.000 -0.023 0.000 0.815 402 A HN 0.516 nan 8.150 nan 0.000 0.443 403 G N -0.158 108.323 108.800 -0.532 0.000 2.418 403 G HA2 -0.210 3.781 3.960 0.052 0.000 0.217 403 G HA3 -0.210 3.781 3.960 0.052 0.000 0.217 403 G C 1.565 175.873 174.900 -0.987 0.000 1.158 403 G CA 0.936 45.365 45.100 -1.118 0.000 0.771 403 G HN 0.416 nan 8.290 nan 0.000 0.545 404 K N -0.009 119.895 120.400 -0.827 0.000 2.211 404 K HA -0.048 4.303 4.320 0.052 0.000 0.204 404 K C 2.036 178.507 176.600 -0.216 0.000 1.047 404 K CA 0.702 56.736 56.287 -0.422 0.000 0.935 404 K CB -0.472 31.802 32.500 -0.378 0.000 0.728 404 K HN 0.367 nan 8.250 nan 0.000 0.452 405 c N 0.071 118.561 118.600 -0.183 0.000 2.673 405 c HA 0.246 4.847 4.570 0.052 0.000 0.274 405 c C 1.487 175.541 174.090 -0.060 0.000 1.276 405 c CA 0.181 56.471 56.329 -0.065 0.000 1.701 405 c CB -0.778 41.750 42.510 0.030 0.000 1.836 405 c HN 0.703 nan 8.230 nan 0.000 0.596 406 G N 0.636 109.379 108.800 -0.094 0.000 2.175 406 G HA2 -0.196 3.795 3.960 0.052 0.000 0.244 406 G HA3 -0.196 3.795 3.960 0.052 0.000 0.244 406 G C 0.058 174.936 174.900 -0.036 0.000 0.982 406 G CA -0.273 44.801 45.100 -0.043 0.000 0.641 406 G HN 0.490 nan 8.290 nan 0.000 0.527 407 L N 0.856 122.039 121.223 -0.067 0.000 2.436 407 L HA 0.616 4.987 4.340 0.052 0.000 0.265 407 L C 1.056 177.917 176.870 -0.015 0.000 1.168 407 L CA -0.549 54.264 54.840 -0.044 0.000 0.815 407 L CB 1.273 43.297 42.059 -0.058 0.000 1.109 407 L HN 0.325 nan 8.230 nan 0.000 0.462 408 V N -0.141 119.781 119.914 0.013 0.000 2.823 408 V HA 0.621 4.772 4.120 0.052 0.000 0.312 408 V C -2.562 173.546 176.094 0.023 0.000 1.072 408 V CA -2.323 60.006 62.300 0.048 0.000 0.937 408 V CB 1.632 33.489 31.823 0.057 0.000 1.013 408 V HN 0.552 nan 8.190 nan 0.000 0.430 409 P HA 0.270 nan 4.420 nan 0.000 0.271 409 P C 0.163 177.438 177.300 -0.041 0.000 1.216 409 P CA 0.060 63.108 63.100 -0.087 0.000 0.776 409 P CB 2.033 33.561 31.700 -0.287 0.000 0.881 410 V N 2.979 122.885 119.914 -0.012 0.000 2.996 410 V HA 0.221 4.372 4.120 0.052 0.000 0.235 410 V C 0.868 176.997 176.094 0.058 0.000 1.205 410 V CA 0.811 63.138 62.300 0.044 0.000 1.225 410 V CB -0.036 31.839 31.823 0.087 0.000 0.995 410 V HN 0.401 nan 8.190 nan 0.000 0.484 411 L N -0.523 120.748 121.223 0.079 0.000 2.465 411 L HA 0.831 5.202 4.340 0.052 0.000 0.257 411 L C -0.905 176.029 176.870 0.107 0.000 0.988 411 L CA -0.540 54.363 54.840 0.105 0.000 0.827 411 L CB 2.190 44.347 42.059 0.164 0.000 1.397 411 L HN 0.152 nan 8.230 nan 0.000 0.410 412 A N 1.027 123.917 122.820 0.115 0.000 2.355 412 A HA 0.619 4.970 4.320 0.052 0.000 0.324 412 A C -0.650 177.024 177.584 0.151 0.000 1.117 412 A CA -0.562 51.573 52.037 0.163 0.000 0.785 412 A CB 1.025 20.171 19.000 0.243 0.000 1.254 412 A HN 0.731 nan 8.150 nan 0.000 0.453 413 E N 0.826 121.133 120.200 0.179 0.000 2.414 413 E HA 0.051 4.432 4.350 0.052 0.000 0.263 413 E C -0.564 176.052 176.600 0.026 0.000 1.000 413 E CA 0.369 56.808 56.400 0.064 0.000 0.914 413 E CB 0.487 30.239 29.700 0.085 0.000 0.948 413 E HN 0.593 nan 8.360 nan 0.000 0.444 414 N N 1.974 120.634 118.700 -0.067 0.000 2.346 414 N HA 0.204 4.974 4.740 0.052 0.000 0.289 414 N C -0.936 174.504 175.510 -0.118 0.000 1.027 414 N CA -0.628 52.388 53.050 -0.057 0.000 0.864 414 N CB 1.177 39.639 38.487 -0.042 0.000 1.370 414 N HN 0.384 nan 8.380 nan 0.000 0.481 415 R N 1.136 121.579 120.500 -0.096 0.000 2.875 415 R HA 0.509 4.880 4.340 0.052 0.000 0.251 415 R C -0.690 175.553 176.300 -0.094 0.000 1.123 415 R CA -0.906 55.122 56.100 -0.119 0.000 1.064 415 R CB 0.722 30.944 30.300 -0.130 0.000 1.205 415 R HN 0.101 nan 8.270 nan 0.000 0.503 416 K N 1.107 121.447 120.400 -0.101 0.000 2.550 416 K HA 0.027 4.378 4.320 0.052 0.000 0.280 416 K C -0.397 176.155 176.600 -0.080 0.000 0.987 416 K CA 0.671 56.906 56.287 -0.087 0.000 1.048 416 K CB 0.380 32.823 32.500 -0.095 0.000 0.879 416 K HN 0.800 nan 8.250 nan 0.000 0.491 417 S N -0.472 115.191 115.700 -0.060 0.000 2.697 417 S HA 0.505 5.006 4.470 0.052 0.000 0.289 417 S C 0.430 175.001 174.600 -0.048 0.000 1.149 417 S CA -0.553 57.617 58.200 -0.051 0.000 0.850 417 S CB 1.940 65.129 63.200 -0.019 0.000 1.151 417 S HN 0.330 nan 8.310 nan 0.000 0.491 418 S N -0.026 115.644 115.700 -0.049 0.000 2.655 418 S HA 0.320 4.821 4.470 0.052 0.000 0.231 418 S C 0.646 175.213 174.600 -0.055 0.000 1.044 418 S CA -0.007 58.160 58.200 -0.055 0.000 0.910 418 S CB -0.474 62.685 63.200 -0.068 0.000 0.833 418 S HN 0.721 nan 8.310 nan 0.000 0.581 419 K N 0.642 121.000 120.400 -0.071 0.000 2.276 419 K HA 0.017 4.368 4.320 0.052 0.000 0.259 419 K C -0.583 175.975 176.600 -0.070 0.000 1.001 419 K CA 0.145 56.344 56.287 -0.146 0.000 0.927 419 K CB 0.040 32.402 32.500 -0.229 0.000 0.969 419 K HN 0.480 nan 8.250 nan 0.000 0.490 420 H N 0.480 119.536 119.070 -0.023 0.000 2.819 420 H HA -0.130 4.457 4.556 0.051 0.000 0.315 420 H C 0.683 175.999 175.328 -0.020 0.000 1.242 420 H CA 0.677 56.714 56.048 -0.018 0.000 1.157 420 H CB -1.886 27.866 29.762 -0.016 0.000 1.451 420 H HN 0.615 nan 8.280 nan 0.000 0.430 421 S N -0.188 115.535 115.700 0.038 0.000 2.370 421 S HA -0.193 4.308 4.470 0.052 0.000 0.226 421 S C 2.228 176.840 174.600 0.020 0.000 1.033 421 S CA 1.549 59.758 58.200 0.016 0.000 1.011 421 S CB -0.030 63.163 63.200 -0.011 0.000 0.852 421 S HN 0.751 nan 8.310 nan 0.000 0.457 422 S N 0.861 116.577 115.700 0.027 0.000 2.436 422 S HA 0.103 4.604 4.470 0.052 0.000 0.228 422 S C 0.592 175.206 174.600 0.022 0.000 1.014 422 S CA 0.010 58.222 58.200 0.020 0.000 0.950 422 S CB -0.554 62.656 63.200 0.018 0.000 0.784 422 S HN 0.207 nan 8.310 nan 0.000 0.504 423 L N 2.868 124.113 121.223 0.037 0.000 2.456 423 L HA 0.315 4.686 4.340 0.052 0.000 0.272 423 L C 0.454 177.331 176.870 0.012 0.000 1.189 423 L CA 0.164 55.017 54.840 0.023 0.000 0.846 423 L CB 0.120 42.191 42.059 0.019 0.000 1.111 423 L HN 0.188 nan 8.230 nan 0.000 0.475 424 D N 0.782 121.185 120.400 0.004 0.000 2.400 424 D HA -0.072 4.599 4.640 0.052 0.000 0.238 424 D C 0.997 177.296 176.300 -0.002 0.000 1.157 424 D CA 0.007 54.008 54.000 0.001 0.000 0.889 424 D CB 1.025 41.827 40.800 0.002 0.000 1.199 424 D HN 0.651 nan 8.370 nan 0.000 0.436 425 c N 2.643 121.240 118.600 -0.005 0.000 2.413 425 c HA -0.130 4.471 4.570 0.052 0.000 0.276 425 c C 2.522 176.608 174.090 -0.006 0.000 1.248 425 c CA 0.905 57.227 56.329 -0.012 0.000 1.742 425 c CB -0.876 41.621 42.510 -0.021 0.000 2.017 425 c HN 0.578 nan 8.230 nan 0.000 0.481 426 V N 0.976 120.892 119.914 0.003 0.000 2.720 426 V HA -0.122 4.029 4.120 0.052 0.000 0.256 426 V C 1.990 178.092 176.094 0.014 0.000 1.082 426 V CA 1.779 64.088 62.300 0.015 0.000 1.101 426 V CB -0.611 31.227 31.823 0.025 0.000 0.693 426 V HN 0.626 nan 8.190 nan 0.000 0.479 427 L N -1.295 119.930 121.223 0.002 0.000 2.693 427 L HA 0.256 4.627 4.340 0.052 0.000 0.235 427 L C 1.264 178.115 176.870 -0.031 0.000 1.127 427 L CA -0.017 54.820 54.840 -0.006 0.000 0.914 427 L CB 0.159 42.214 42.059 -0.006 0.000 1.193 427 L HN 0.113 nan 8.230 nan 0.000 0.502 428 R N 1.961 122.443 120.500 -0.031 0.000 2.438 428 R HA 0.257 4.628 4.340 0.052 0.000 0.287 428 R C -2.304 173.958 176.300 -0.064 0.000 1.077 428 R CA -1.572 54.491 56.100 -0.062 0.000 1.034 428 R CB 0.840 31.125 30.300 -0.024 0.000 0.993 428 R HN -0.173 nan 8.270 nan 0.000 0.459 429 P HA 0.006 nan 4.420 nan 0.000 0.269 429 P C -0.660 176.631 177.300 -0.016 0.000 1.209 429 P CA -0.014 63.040 63.100 -0.076 0.000 0.776 429 P CB 0.684 32.295 31.700 -0.147 0.000 0.876 430 T N -1.333 113.233 114.554 0.019 0.000 2.904 430 T HA 0.212 4.593 4.350 0.052 0.000 0.290 430 T C 0.750 175.454 174.700 0.007 0.000 1.018 430 T CA -0.414 61.705 62.100 0.031 0.000 1.075 430 T CB 1.002 69.919 68.868 0.083 0.000 0.986 430 T HN 0.391 nan 8.240 nan 0.000 0.523 431 E N 0.835 121.034 120.200 -0.001 0.000 2.340 431 E HA 0.377 4.758 4.350 0.052 0.000 0.198 431 E C 1.080 177.644 176.600 -0.059 0.000 0.961 431 E CA -0.003 56.382 56.400 -0.025 0.000 0.905 431 E CB 0.195 29.881 29.700 -0.025 0.000 0.884 431 E HN 1.089 nan 8.360 nan 0.000 0.491 432 G N 1.478 110.255 108.800 -0.039 0.000 2.690 432 G HA2 -0.204 3.787 3.960 0.052 0.000 0.686 432 G HA3 -0.204 3.787 3.960 0.052 0.000 0.686 432 G C -0.770 174.099 174.900 -0.051 0.000 1.277 432 G CA -0.391 44.653 45.100 -0.093 0.000 0.799 432 G HN 0.228 nan 8.290 nan 0.000 0.613 433 Y N -1.541 118.688 120.300 -0.119 0.000 2.567 433 Y HA 0.839 5.417 4.550 0.047 0.000 0.333 433 Y C 0.364 176.169 175.900 -0.159 0.000 1.106 433 Y CA -1.894 56.119 58.100 -0.145 0.000 1.157 433 Y CB 1.297 39.666 38.460 -0.152 0.000 1.277 433 Y HN 0.536 nan 8.280 nan 0.000 0.490 434 L N 2.996 124.224 121.223 0.008 0.000 2.264 434 L HA 0.632 5.003 4.340 0.052 0.000 0.289 434 L C 0.088 177.000 176.870 0.070 0.000 1.044 434 L CA -1.064 53.721 54.840 -0.093 0.000 0.807 434 L CB 1.167 43.138 42.059 -0.146 0.000 1.192 434 L HN 0.908 nan 8.230 nan 0.000 0.425 435 A N 4.530 127.384 122.820 0.057 0.000 2.409 435 A HA 0.600 4.951 4.320 0.052 0.000 0.267 435 A C -0.063 177.629 177.584 0.180 0.000 1.127 435 A CA -0.360 51.773 52.037 0.159 0.000 0.795 435 A CB 0.531 19.601 19.000 0.116 0.000 1.061 435 A HN 0.586 nan 8.150 nan 0.000 0.502 436 V N -0.949 119.092 119.914 0.210 0.000 3.141 436 V HA 0.965 5.116 4.120 0.052 0.000 0.312 436 V C -0.052 176.194 176.094 0.253 0.000 1.157 436 V CA -0.565 61.856 62.300 0.203 0.000 1.041 436 V CB 1.549 33.465 31.823 0.155 0.000 1.071 436 V HN 1.627 nan 8.190 nan 0.000 0.441 437 A N 1.605 124.563 122.820 0.229 0.000 2.304 437 A HA 0.868 5.219 4.320 0.052 0.000 0.314 437 A C -0.702 176.930 177.584 0.080 0.000 1.187 437 A CA -0.615 51.516 52.037 0.158 0.000 0.810 437 A CB 1.263 20.480 19.000 0.363 0.000 1.183 437 A HN 1.365 nan 8.150 nan 0.000 0.487 438 V N 3.052 122.967 119.914 0.003 0.000 2.555 438 V HA 0.737 4.888 4.120 0.052 0.000 0.302 438 V C 0.189 176.334 176.094 0.084 0.000 1.038 438 V CA -0.452 61.905 62.300 0.095 0.000 0.887 438 V CB 1.256 33.174 31.823 0.158 0.000 0.991 438 V HN 1.177 nan 8.190 nan 0.000 0.434 439 V N 0.856 120.863 119.914 0.155 0.000 3.167 439 V HA 0.732 4.883 4.120 0.052 0.000 0.310 439 V C -0.744 175.428 176.094 0.130 0.000 1.207 439 V CA -1.194 61.168 62.300 0.104 0.000 1.059 439 V CB 2.337 34.186 31.823 0.044 0.000 1.079 439 V HN 0.642 nan 8.190 nan 0.000 0.446 440 K N 1.340 121.728 120.400 -0.020 0.000 2.249 440 K HA 0.284 4.635 4.320 0.052 0.000 0.280 440 K C 0.822 177.344 176.600 -0.130 0.000 1.033 440 K CA -0.089 56.078 56.287 -0.200 0.000 0.946 440 K CB 1.539 33.902 32.500 -0.228 0.000 1.005 440 K HN 0.882 nan 8.250 nan 0.000 0.469 441 K N 2.352 122.654 120.400 -0.164 0.000 2.074 441 K HA -0.226 4.125 4.320 0.052 0.000 0.209 441 K C 1.615 178.168 176.600 -0.078 0.000 1.048 441 K CA 1.819 58.052 56.287 -0.089 0.000 0.926 441 K CB 0.001 32.444 32.500 -0.095 0.000 0.713 441 K HN 0.638 nan 8.250 nan 0.000 0.444 442 A N 1.177 123.933 122.820 -0.108 0.000 2.019 442 A HA -0.134 4.217 4.320 0.052 0.000 0.219 442 A C 1.207 178.755 177.584 -0.060 0.000 1.164 442 A CA 1.100 53.088 52.037 -0.082 0.000 0.644 442 A CB -0.424 18.518 19.000 -0.097 0.000 0.805 442 A HN 0.335 nan 8.150 nan 0.000 0.449 443 N N 1.824 120.487 118.700 -0.061 0.000 2.971 443 N HA 0.082 4.853 4.740 0.052 0.000 0.294 443 N C -0.738 174.760 175.510 -0.020 0.000 1.210 443 N CA 0.110 53.137 53.050 -0.039 0.000 1.157 443 N CB -0.383 38.081 38.487 -0.039 0.000 1.450 443 N HN 0.539 nan 8.380 nan 0.000 0.527 444 E N -0.503 119.686 120.200 -0.018 0.000 2.383 444 E HA 0.299 4.680 4.350 0.052 0.000 0.264 444 E C 1.051 177.652 176.600 0.002 0.000 1.050 444 E CA 0.076 56.472 56.400 -0.007 0.000 0.896 444 E CB 0.551 30.245 29.700 -0.010 0.000 0.982 444 E HN 0.496 nan 8.360 nan 0.000 0.424 445 G N 1.797 110.605 108.800 0.012 0.000 2.189 445 G HA2 -0.301 3.690 3.960 0.052 0.000 0.267 445 G HA3 -0.301 3.690 3.960 0.052 0.000 0.267 445 G C -0.012 174.903 174.900 0.025 0.000 0.975 445 G CA 0.336 45.446 45.100 0.018 0.000 0.644 445 G HN 0.385 nan 8.290 nan 0.000 0.537 446 L N 2.739 123.978 121.223 0.027 0.000 2.315 446 L HA 0.690 5.061 4.340 0.052 0.000 0.283 446 L C 0.804 177.716 176.870 0.070 0.000 1.089 446 L CA 0.747 55.610 54.840 0.038 0.000 0.833 446 L CB 0.732 42.808 42.059 0.028 0.000 1.170 446 L HN 0.545 nan 8.230 nan 0.000 0.442 447 T N 0.689 115.298 114.554 0.091 0.000 2.831 447 T HA 0.172 4.552 4.350 0.052 0.000 0.287 447 T C 0.737 175.562 174.700 0.209 0.000 1.070 447 T CA -0.584 61.607 62.100 0.151 0.000 1.010 447 T CB 0.380 69.332 68.868 0.140 0.000 1.264 447 T HN 0.708 nan 8.240 nan 0.000 0.532 448 W N 1.541 122.901 121.300 0.101 0.000 2.308 448 W HA -0.220 4.465 4.660 0.041 0.000 0.301 448 W C 1.040 177.642 176.519 0.139 0.000 1.220 448 W CA 2.128 59.554 57.345 0.136 0.000 1.240 448 W CB -0.506 29.019 29.460 0.107 0.000 1.142 448 W HN 0.822 nan 8.180 nan 0.000 0.521 449 N N -0.360 118.442 118.700 0.171 0.000 2.521 449 N HA -0.111 4.660 4.740 0.052 0.000 0.188 449 N C 1.124 176.640 175.510 0.010 0.000 1.146 449 N CA 1.058 54.152 53.050 0.074 0.000 0.893 449 N CB -0.018 38.544 38.487 0.125 0.000 0.975 449 N HN -0.004 nan 8.380 nan 0.000 0.451 450 S N -0.741 114.962 115.700 0.004 0.000 2.749 450 S HA 0.257 4.758 4.470 0.052 0.000 0.246 450 S C 1.071 175.640 174.600 -0.052 0.000 1.023 450 S CA -0.481 57.705 58.200 -0.023 0.000 1.012 450 S CB -0.227 62.973 63.200 0.000 0.000 0.942 450 S HN 0.139 nan 8.310 nan 0.000 0.531 451 L N 0.808 121.995 121.223 -0.060 0.000 2.275 451 L HA 0.145 4.516 4.340 0.052 0.000 0.215 451 L C 1.471 178.185 176.870 -0.259 0.000 1.119 451 L CA 0.619 55.456 54.840 -0.005 0.000 0.790 451 L CB -0.263 41.868 42.059 0.120 0.000 0.919 451 L HN 0.338 nan 8.230 nan 0.000 0.443 452 K N 1.035 121.090 120.400 -0.577 0.000 2.511 452 K HA -0.148 4.203 4.320 0.052 0.000 0.280 452 K C 0.140 176.429 176.600 -0.518 0.000 1.008 452 K CA 0.516 56.178 56.287 -1.043 0.000 1.050 452 K CB 0.283 32.331 32.500 -0.752 0.000 0.889 452 K HN 0.124 nan 8.250 nan 0.000 0.484 453 D N 0.944 121.051 120.400 -0.488 0.000 2.946 453 D HA -0.167 4.504 4.640 0.052 0.000 0.202 453 D C -0.300 175.978 176.300 -0.035 0.000 1.068 453 D CA 1.228 55.115 54.000 -0.188 0.000 1.011 453 D CB -0.309 40.401 40.800 -0.151 0.000 1.105 453 D HN 0.512 nan 8.370 nan 0.000 0.425 454 K N 0.655 121.083 120.400 0.047 0.000 2.362 454 K HA 0.436 4.787 4.320 0.052 0.000 0.245 454 K C 0.820 177.542 176.600 0.203 0.000 1.040 454 K CA -0.279 56.079 56.287 0.119 0.000 0.961 454 K CB 0.872 33.443 32.500 0.118 0.000 1.252 454 K HN -0.015 nan 8.250 nan 0.000 0.503 455 K N 1.058 121.502 120.400 0.074 0.000 2.185 455 K HA 0.251 4.602 4.320 0.052 0.000 0.269 455 K C -0.305 176.198 176.600 -0.163 0.000 0.987 455 K CA -0.402 55.884 56.287 -0.001 0.000 0.865 455 K CB 1.433 33.918 32.500 -0.025 0.000 1.090 455 K HN 0.663 nan 8.250 nan 0.000 0.450 456 S N 0.612 116.148 115.700 -0.274 0.000 2.568 456 S HA 0.578 5.079 4.470 0.052 0.000 0.302 456 S C -0.491 173.959 174.600 -0.250 0.000 1.082 456 S CA -0.865 57.045 58.200 -0.484 0.000 1.009 456 S CB 1.113 63.664 63.200 -1.082 0.000 1.069 456 S HN 0.601 nan 8.310 nan 0.000 0.500 457 c N 3.037 121.425 118.600 -0.353 0.000 2.340 457 c HA 0.663 5.264 4.570 0.052 0.000 0.323 457 c C -0.352 173.623 174.090 -0.191 0.000 1.260 457 c CA -0.613 55.609 56.329 -0.178 0.000 1.464 457 c CB -0.325 42.065 42.510 -0.199 0.000 2.156 457 c HN 0.902 nan 8.230 nan 0.000 0.476 458 H N 1.160 120.330 119.070 0.167 0.000 2.572 458 H HA 0.273 4.862 4.556 0.055 0.000 0.359 458 H C 0.929 176.340 175.328 0.138 0.000 1.134 458 H CA -0.019 56.181 56.048 0.253 0.000 1.187 458 H CB 2.119 32.098 29.762 0.361 0.000 1.597 458 H HN 0.729 nan 8.280 nan 0.000 0.524 459 T N 0.554 115.221 114.554 0.190 0.000 2.622 459 T HA 0.070 4.451 4.350 0.052 0.000 0.266 459 T C 0.866 175.524 174.700 -0.070 0.000 1.047 459 T CA 0.952 63.017 62.100 -0.057 0.000 1.159 459 T CB 0.108 68.840 68.868 -0.228 0.000 0.863 459 T HN 0.696 nan 8.240 nan 0.000 0.422 460 A N -0.424 122.418 122.820 0.036 0.000 2.586 460 A HA 0.612 4.963 4.320 0.052 0.000 0.291 460 A C -0.761 176.774 177.584 -0.081 0.000 1.062 460 A CA -0.793 51.275 52.037 0.051 0.000 0.666 460 A CB 1.058 20.154 19.000 0.160 0.000 1.281 460 A HN 0.324 nan 8.150 nan 0.000 0.421 461 V N 1.726 121.445 119.914 -0.325 0.000 2.843 461 V HA 0.325 4.476 4.120 0.052 0.000 0.305 461 V C 0.792 176.574 176.094 -0.520 0.000 1.065 461 V CA 1.597 63.344 62.300 -0.923 0.000 1.116 461 V CB 0.812 32.028 31.823 -1.012 0.000 0.968 461 V HN 1.070 nan 8.190 nan 0.000 0.487 462 D N 0.619 120.684 120.400 -0.560 0.000 2.911 462 D HA -0.153 4.518 4.640 0.052 0.000 0.199 462 D C 0.596 176.756 176.300 -0.234 0.000 1.041 462 D CA 1.280 55.160 54.000 -0.199 0.000 1.013 462 D CB -0.497 40.229 40.800 -0.123 0.000 1.093 462 D HN 0.683 nan 8.370 nan 0.000 0.431 463 R N 0.034 120.426 120.500 -0.179 0.000 2.528 463 R HA 0.480 4.851 4.340 0.052 0.000 0.271 463 R C 1.556 177.905 176.300 0.083 0.000 1.056 463 R CA 0.032 56.022 56.100 -0.182 0.000 1.117 463 R CB 0.615 30.807 30.300 -0.180 0.000 1.085 463 R HN -0.068 nan 8.270 nan 0.000 0.530 464 T N 1.132 115.766 114.554 0.134 0.000 2.588 464 T HA -0.194 4.187 4.350 0.052 0.000 0.261 464 T C 1.788 176.603 174.700 0.192 0.000 1.069 464 T CA 1.853 64.071 62.100 0.198 0.000 1.172 464 T CB -0.211 68.729 68.868 0.119 0.000 0.863 464 T HN 0.735 nan 8.240 nan 0.000 0.408 465 A N 1.022 124.015 122.820 0.289 0.000 1.929 465 A HA 0.250 4.601 4.320 0.052 0.000 0.216 465 A C 2.535 180.302 177.584 0.305 0.000 1.176 465 A CA 1.598 53.827 52.037 0.319 0.000 0.628 465 A CB -1.092 18.206 19.000 0.498 0.000 0.816 465 A HN 0.527 nan 8.150 nan 0.000 0.444 466 G N -2.881 106.093 108.800 0.291 0.000 2.511 466 G HA2 -0.009 3.982 3.960 0.052 0.000 0.217 466 G HA3 -0.009 3.982 3.960 0.052 0.000 0.217 466 G C 1.184 176.363 174.900 0.465 0.000 1.133 466 G CA 0.939 46.251 45.100 0.353 0.000 0.792 466 G HN 0.626 nan 8.290 nan 0.000 0.539 467 W N -0.509 120.833 121.300 0.069 0.000 5.276 467 W HA 0.059 4.751 4.660 0.055 0.000 0.176 467 W C 1.372 177.832 176.519 -0.098 0.000 1.298 467 W CA 0.170 57.495 57.345 -0.033 0.000 2.054 467 W CB -0.335 29.070 29.460 -0.091 0.000 0.717 467 W HN 0.038 nan 8.180 nan 0.000 1.057 468 N N 1.767 120.544 118.700 0.128 0.000 2.069 468 N HA -0.188 4.583 4.740 0.052 0.000 0.191 468 N C 1.558 177.034 175.510 -0.057 0.000 1.031 468 N CA 2.291 55.350 53.050 0.016 0.000 0.852 468 N CB -0.708 37.870 38.487 0.150 0.000 1.018 468 N HN 0.106 nan 8.380 nan 0.000 0.423 469 I N 1.616 122.194 120.570 0.013 0.000 2.133 469 I HA -0.131 4.070 4.170 0.052 0.000 0.238 469 I C -0.615 175.450 176.117 -0.087 0.000 1.074 469 I CA 1.290 62.586 61.300 -0.007 0.000 1.342 469 I CB -2.391 35.621 38.000 0.019 0.000 1.053 469 I HN 0.081 nan 8.210 nan 0.000 0.404 470 P HA -0.152 nan 4.420 nan 0.000 0.216 470 P C 1.876 178.988 177.300 -0.314 0.000 1.153 470 P CA 1.607 64.561 63.100 -0.243 0.000 0.848 470 P CB -0.132 31.065 31.700 -0.839 0.000 0.787 471 M N -0.718 118.564 119.600 -0.529 0.000 2.254 471 M HA 0.030 4.541 4.480 0.052 0.000 0.265 471 M C 2.430 178.480 176.300 -0.417 0.000 1.066 471 M CA 1.591 56.500 55.300 -0.652 0.000 1.123 471 M CB -2.284 29.535 32.600 -1.303 0.000 1.388 471 M HN -0.013 nan 8.290 nan 0.000 0.425 472 G N 0.485 109.101 108.800 -0.308 0.000 2.418 472 G HA2 -0.157 3.834 3.960 0.052 0.000 0.217 472 G HA3 -0.157 3.834 3.960 0.052 0.000 0.217 472 G C 1.719 176.554 174.900 -0.109 0.000 1.158 472 G CA 0.484 45.479 45.100 -0.174 0.000 0.771 472 G HN 0.392 nan 8.290 nan 0.000 0.545 473 L N -0.048 121.135 121.223 -0.067 0.000 2.056 473 L HA 0.013 4.384 4.340 0.052 0.000 0.207 473 L C 2.848 179.730 176.870 0.019 0.000 1.078 473 L CA 0.643 55.501 54.840 0.029 0.000 0.749 473 L CB -0.285 41.858 42.059 0.140 0.000 0.901 473 L HN 0.199 nan 8.230 nan 0.000 0.433 474 I N -1.181 119.319 120.570 -0.116 0.000 2.202 474 I HA -0.256 3.945 4.170 0.052 0.000 0.242 474 I C 2.465 178.402 176.117 -0.301 0.000 1.091 474 I CA 0.908 61.986 61.300 -0.369 0.000 1.368 474 I CB -0.214 37.332 38.000 -0.758 0.000 1.058 474 I HN -0.015 nan 8.210 nan 0.000 0.410 475 V N 1.328 121.119 119.914 -0.204 0.000 2.282 475 V HA -0.328 3.823 4.120 0.052 0.000 0.249 475 V C 2.208 178.259 176.094 -0.071 0.000 1.057 475 V CA 2.131 64.370 62.300 -0.101 0.000 1.032 475 V CB -0.837 30.966 31.823 -0.033 0.000 0.645 475 V HN 0.453 nan 8.190 nan 0.000 0.447 476 N N 0.200 118.866 118.700 -0.057 0.000 2.013 476 N HA -0.217 4.554 4.740 0.052 0.000 0.195 476 N C 1.890 177.389 175.510 -0.019 0.000 1.051 476 N CA 1.771 54.804 53.050 -0.028 0.000 0.851 476 N CB -0.551 37.927 38.487 -0.015 0.000 1.044 476 N HN 0.584 nan 8.380 nan 0.000 0.422 477 Q N -0.656 119.137 119.800 -0.012 0.000 2.234 477 Q HA -0.095 4.276 4.340 0.052 0.000 0.206 477 Q C 1.597 177.591 176.000 -0.009 0.000 0.980 477 Q CA 1.687 57.498 55.803 0.013 0.000 0.869 477 Q CB -0.195 28.585 28.738 0.070 0.000 0.912 477 Q HN 0.635 nan 8.270 nan 0.000 0.436 478 T N -4.520 110.004 114.554 -0.050 0.000 3.014 478 T HA 0.254 4.635 4.350 0.052 0.000 0.250 478 T C 1.266 175.956 174.700 -0.017 0.000 1.060 478 T CA 0.325 62.407 62.100 -0.029 0.000 1.040 478 T CB 0.469 69.308 68.868 -0.048 0.000 0.971 478 T HN 0.345 nan 8.240 nan 0.000 0.497 479 G N 0.898 109.685 108.800 -0.022 0.000 2.338 479 G HA2 -0.124 3.867 3.960 0.052 0.000 0.296 479 G HA3 -0.124 3.867 3.960 0.052 0.000 0.296 479 G C -0.053 174.839 174.900 -0.014 0.000 1.040 479 G CA 0.416 45.508 45.100 -0.014 0.000 1.004 479 G HN 1.136 nan 8.290 nan 0.000 0.509 480 S N -2.020 113.667 115.700 -0.021 0.000 2.533 480 S HA 0.461 4.962 4.470 0.052 0.000 0.271 480 S C 0.740 175.326 174.600 -0.023 0.000 1.143 480 S CA 0.090 58.277 58.200 -0.022 0.000 0.891 480 S CB 1.065 64.253 63.200 -0.020 0.000 1.105 480 S HN 0.701 nan 8.310 nan 0.000 0.468 481 c N 3.578 122.156 118.600 -0.037 0.000 2.613 481 c HA 0.479 5.080 4.570 0.052 0.000 0.273 481 c C 1.646 175.595 174.090 -0.235 0.000 1.304 481 c CA 0.390 56.688 56.329 -0.052 0.000 1.702 481 c CB -1.750 40.736 42.510 -0.040 0.000 1.792 481 c HN 0.811 nan 8.230 nan 0.000 0.588 482 A N 0.706 123.416 122.820 -0.183 0.000 3.202 482 A HA 0.399 4.750 4.320 0.052 0.000 0.258 482 A C 0.909 178.390 177.584 -0.173 0.000 1.572 482 A CA -0.445 51.448 52.037 -0.240 0.000 1.241 482 A CB -0.991 17.942 19.000 -0.112 0.000 1.127 482 A HN 0.701 nan 8.150 nan 0.000 0.648 483 F N -0.049 119.892 119.950 -0.014 0.000 2.699 483 F HA -0.036 4.522 4.527 0.052 0.000 0.298 483 F C 1.437 177.279 175.800 0.070 0.000 1.154 483 F CA 0.521 58.491 58.000 -0.050 0.000 1.457 483 F CB -0.118 38.780 39.000 -0.171 0.000 1.106 483 F HN 0.446 nan 8.300 nan 0.000 0.585 484 D N 0.666 121.057 120.400 -0.016 0.000 2.349 484 D HA -0.103 4.568 4.640 0.052 0.000 0.224 484 D C 1.083 177.462 176.300 0.131 0.000 1.029 484 D CA 0.511 54.605 54.000 0.156 0.000 0.879 484 D CB -0.306 40.494 40.800 0.000 0.000 0.906 484 D HN 0.566 nan 8.370 nan 0.000 0.528 485 E N -1.433 118.822 120.200 0.090 0.000 2.562 485 E HA 0.113 4.494 4.350 0.052 0.000 0.214 485 E C 0.789 177.438 176.600 0.082 0.000 0.979 485 E CA -0.397 56.044 56.400 0.068 0.000 1.002 485 E CB 0.203 29.910 29.700 0.012 0.000 1.048 485 E HN 0.065 nan 8.360 nan 0.000 0.488 486 F N 0.671 120.575 119.950 -0.076 0.000 2.074 486 F HA 0.046 4.600 4.527 0.045 0.000 0.293 486 F C 0.452 176.088 175.800 -0.273 0.000 1.116 486 F CA 0.966 58.814 58.000 -0.254 0.000 1.212 486 F CB 0.189 38.923 39.000 -0.444 0.000 0.998 486 F HN -0.196 nan 8.300 nan 0.000 0.471 487 F N 0.475 120.513 119.950 0.145 0.000 2.375 487 F HA 0.193 4.747 4.527 0.045 0.000 0.333 487 F C 1.802 177.622 175.800 0.034 0.000 1.104 487 F CA -0.016 58.017 58.000 0.055 0.000 1.149 487 F CB 0.740 39.871 39.000 0.218 0.000 1.190 487 F HN -0.046 nan 8.300 nan 0.000 0.533 488 S N 0.775 116.587 115.700 0.186 0.000 2.368 488 S HA -0.025 4.476 4.470 0.052 0.000 0.224 488 S C 0.268 174.948 174.600 0.133 0.000 1.029 488 S CA 0.662 58.926 58.200 0.106 0.000 0.988 488 S CB -0.229 63.003 63.200 0.054 0.000 0.838 488 S HN 0.732 nan 8.310 nan 0.000 0.462 489 Q N -0.562 119.332 119.800 0.158 0.000 2.462 489 Q HA 0.747 5.118 4.340 0.052 0.000 0.285 489 Q C -1.602 174.490 176.000 0.153 0.000 1.035 489 Q CA -0.646 55.239 55.803 0.137 0.000 0.799 489 Q CB 2.555 31.342 28.738 0.083 0.000 1.452 489 Q HN 0.301 nan 8.270 nan 0.000 0.404 490 S N -0.074 115.721 115.700 0.158 0.000 2.625 490 S HA 0.513 5.014 4.470 0.052 0.000 0.271 490 S C -1.697 173.003 174.600 0.166 0.000 1.161 490 S CA -0.636 57.669 58.200 0.174 0.000 0.820 490 S CB 1.744 65.125 63.200 0.302 0.000 1.137 490 S HN 0.710 nan 8.310 nan 0.000 0.470 491 c N 2.346 121.059 118.600 0.188 0.000 2.321 491 c HA 0.837 5.438 4.570 0.052 0.000 0.323 491 c C -0.122 174.131 174.090 0.273 0.000 1.191 491 c CA -0.182 56.264 56.329 0.195 0.000 1.455 491 c CB -1.166 41.447 42.510 0.171 0.000 2.083 491 c HN 0.899 nan 8.230 nan 0.000 0.442 492 A N 7.862 130.809 122.820 0.212 0.000 2.763 492 A HA 0.641 4.992 4.320 0.052 0.000 0.325 492 A C -2.775 174.841 177.584 0.054 0.000 1.209 492 A CA -1.115 51.011 52.037 0.149 0.000 0.764 492 A CB 0.228 19.247 19.000 0.033 0.000 1.120 492 A HN 0.696 nan 8.150 nan 0.000 0.463 493 P HA 0.217 nan 4.420 nan 0.000 0.261 493 P C 1.222 178.546 177.300 0.041 0.000 1.173 493 P CA 2.332 65.511 63.100 0.132 0.000 0.760 493 P CB 0.714 32.602 31.700 0.313 0.000 0.783 494 G N 1.464 110.269 108.800 0.008 0.000 2.218 494 G HA2 -0.093 3.898 3.960 0.052 0.000 0.216 494 G HA3 -0.093 3.898 3.960 0.052 0.000 0.216 494 G C 0.428 175.284 174.900 -0.073 0.000 0.994 494 G CA 0.010 45.089 45.100 -0.035 0.000 0.637 494 G HN 0.825 nan 8.290 nan 0.000 0.505 495 A N 0.030 122.804 122.820 -0.077 0.000 2.249 495 A HA 0.594 4.945 4.320 0.052 0.000 0.281 495 A C 0.298 177.884 177.584 0.003 0.000 1.127 495 A CA 0.538 52.545 52.037 -0.049 0.000 0.833 495 A CB 0.238 19.219 19.000 -0.032 0.000 1.140 495 A HN 0.499 nan 8.150 nan 0.000 0.502 496 D N -0.194 120.222 120.400 0.025 0.000 2.382 496 D HA 0.197 4.868 4.640 0.052 0.000 0.259 496 D C -1.706 174.616 176.300 0.037 0.000 1.224 496 D CA -1.522 52.496 54.000 0.030 0.000 0.894 496 D CB 0.812 41.634 40.800 0.037 0.000 1.127 496 D HN 0.042 nan 8.370 nan 0.000 0.487 497 P HA -0.158 nan 4.420 nan 0.000 0.220 497 P C 0.642 177.965 177.300 0.038 0.000 1.144 497 P CA 1.457 64.578 63.100 0.034 0.000 0.800 497 P CB 0.009 31.723 31.700 0.024 0.000 0.772 498 K N -1.149 119.272 120.400 0.035 0.000 2.404 498 K HA 0.154 4.505 4.320 0.052 0.000 0.194 498 K C 0.678 177.303 176.600 0.043 0.000 1.023 498 K CA -0.044 56.264 56.287 0.035 0.000 1.094 498 K CB -0.064 32.452 32.500 0.027 0.000 0.841 498 K HN 0.085 nan 8.250 nan 0.000 0.523 499 S N 0.624 116.356 115.700 0.053 0.000 2.669 499 S HA 0.258 4.759 4.470 0.052 0.000 0.270 499 S C 0.848 175.497 174.600 0.082 0.000 1.225 499 S CA -0.858 57.382 58.200 0.066 0.000 0.991 499 S CB 1.720 64.966 63.200 0.076 0.000 0.987 499 S HN 0.240 nan 8.310 nan 0.000 0.552 500 R N 0.022 120.578 120.500 0.093 0.000 2.159 500 R HA 0.047 4.418 4.340 0.052 0.000 0.237 500 R C 1.773 178.160 176.300 0.144 0.000 1.131 500 R CA 1.273 57.439 56.100 0.111 0.000 0.982 500 R CB -0.810 29.561 30.300 0.117 0.000 0.868 500 R HN 0.622 nan 8.270 nan 0.000 0.453 501 L N -0.792 120.529 121.223 0.163 0.000 2.456 501 L HA -0.150 4.221 4.340 0.052 0.000 0.224 501 L C 1.342 178.302 176.870 0.150 0.000 1.148 501 L CA 0.495 55.451 54.840 0.193 0.000 0.825 501 L CB 0.040 42.228 42.059 0.216 0.000 0.937 501 L HN 0.310 nan 8.230 nan 0.000 0.450 502 c N -1.343 117.327 118.600 0.117 0.000 3.183 502 c HA 0.330 4.931 4.570 0.052 0.000 0.285 502 c C 2.634 176.784 174.090 0.100 0.000 1.313 502 c CA -0.150 56.240 56.329 0.103 0.000 1.711 502 c CB -0.362 42.194 42.510 0.077 0.000 2.135 502 c HN 0.531 nan 8.230 nan 0.000 0.651 503 A N 1.023 123.902 122.820 0.098 0.000 1.978 503 A HA -0.095 4.256 4.320 0.052 0.000 0.220 503 A C 1.858 179.493 177.584 0.085 0.000 1.170 503 A CA 1.529 53.616 52.037 0.083 0.000 0.636 503 A CB -0.377 18.669 19.000 0.077 0.000 0.810 503 A HN 0.634 nan 8.150 nan 0.000 0.448 504 L N -0.773 120.507 121.223 0.095 0.000 2.529 504 L HA 0.051 4.422 4.340 0.052 0.000 0.223 504 L C 0.443 177.421 176.870 0.180 0.000 1.113 504 L CA -0.635 54.259 54.840 0.091 0.000 0.861 504 L CB -0.403 41.672 42.059 0.026 0.000 1.012 504 L HN 0.271 nan 8.230 nan 0.000 0.461 505 c N 0.611 119.325 118.600 0.189 0.000 2.676 505 c HA 0.301 4.902 4.570 0.052 0.000 0.416 505 c C 1.712 175.902 174.090 0.167 0.000 1.299 505 c CA 0.079 56.554 56.329 0.243 0.000 2.048 505 c CB 0.907 43.515 42.510 0.163 0.000 2.713 505 c HN 0.544 nan 8.230 nan 0.000 0.624 506 A N 1.650 124.516 122.820 0.077 0.000 2.324 506 A HA 0.578 4.929 4.320 0.052 0.000 0.220 506 A C 1.106 178.650 177.584 -0.066 0.000 1.209 506 A CA 0.970 52.990 52.037 -0.029 0.000 0.918 506 A CB -0.683 18.217 19.000 -0.167 0.000 0.959 506 A HN 2.080 nan 8.150 nan 0.000 0.507 507 G N 0.818 109.580 108.800 -0.064 0.000 2.642 507 G HA2 -0.080 3.911 3.960 0.052 0.000 0.231 507 G HA3 -0.080 3.911 3.960 0.052 0.000 0.231 507 G C -0.436 174.411 174.900 -0.088 0.000 1.338 507 G CA 0.047 45.112 45.100 -0.058 0.000 0.883 507 G HN 1.027 nan 8.290 nan 0.000 0.570 508 D N -0.566 119.797 120.400 -0.060 0.000 2.432 508 D HA 0.453 5.124 4.640 0.052 0.000 0.258 508 D C 1.034 177.306 176.300 -0.047 0.000 1.146 508 D CA 0.042 54.010 54.000 -0.053 0.000 1.015 508 D CB 0.218 40.997 40.800 -0.036 0.000 1.107 508 D HN 0.275 nan 8.370 nan 0.000 0.529 509 D N -0.527 119.852 120.400 -0.035 0.000 2.220 509 D HA -0.207 4.464 4.640 0.052 0.000 0.198 509 D C 1.372 177.660 176.300 -0.020 0.000 1.001 509 D CA 1.438 55.423 54.000 -0.025 0.000 0.875 509 D CB 0.002 40.795 40.800 -0.011 0.000 0.921 509 D HN 0.545 nan 8.370 nan 0.000 0.454 510 Q N -1.060 118.729 119.800 -0.018 0.000 2.360 510 Q HA 0.256 4.627 4.340 0.052 0.000 0.202 510 Q C 1.132 177.123 176.000 -0.014 0.000 0.915 510 Q CA 0.443 56.238 55.803 -0.013 0.000 0.943 510 Q CB 0.971 29.703 28.738 -0.010 0.000 1.064 510 Q HN 0.297 nan 8.270 nan 0.000 0.511 511 G N 1.243 110.030 108.800 -0.021 0.000 2.148 511 G HA2 -0.266 3.724 3.960 0.052 0.000 0.254 511 G HA3 -0.266 3.724 3.960 0.052 0.000 0.254 511 G C 0.075 174.966 174.900 -0.015 0.000 0.981 511 G CA 0.031 45.120 45.100 -0.018 0.000 0.670 511 G HN 0.237 nan 8.290 nan 0.000 0.528 512 L N -0.461 120.751 121.223 -0.018 0.000 2.431 512 L HA 0.526 4.897 4.340 0.052 0.000 0.260 512 L C 0.981 177.838 176.870 -0.021 0.000 1.098 512 L CA -0.272 54.559 54.840 -0.016 0.000 0.800 512 L CB 0.585 42.635 42.059 -0.016 0.000 1.210 512 L HN 0.085 nan 8.230 nan 0.000 0.465 513 D N 0.367 120.755 120.400 -0.019 0.000 2.870 513 D HA -0.178 4.492 4.640 0.052 0.000 0.228 513 D C 0.207 176.496 176.300 -0.018 0.000 1.147 513 D CA 0.928 54.914 54.000 -0.024 0.000 0.757 513 D CB -0.651 40.127 40.800 -0.037 0.000 1.091 513 D HN 0.479 nan 8.370 nan 0.000 0.429 514 K N -0.272 120.124 120.400 -0.006 0.000 2.472 514 K HA 0.127 4.478 4.320 0.052 0.000 0.280 514 K C 0.971 177.582 176.600 0.019 0.000 1.028 514 K CA 0.678 56.970 56.287 0.008 0.000 1.045 514 K CB 0.230 32.740 32.500 0.017 0.000 0.902 514 K HN 0.422 nan 8.250 nan 0.000 0.478 515 c N 2.538 121.160 118.600 0.037 0.000 4.593 515 c HA -0.180 4.421 4.570 0.052 0.000 0.263 515 c C 0.506 174.614 174.090 0.030 0.000 1.378 515 c CA 0.340 56.702 56.329 0.054 0.000 1.666 515 c CB -2.632 39.909 42.510 0.052 0.000 1.603 515 c HN 0.716 nan 8.230 nan 0.000 0.704 516 V N -0.309 119.603 119.914 -0.004 0.000 2.655 516 V HA 0.425 4.576 4.120 0.052 0.000 0.300 516 V C -1.099 174.947 176.094 -0.080 0.000 1.044 516 V CA -0.396 61.877 62.300 -0.045 0.000 1.095 516 V CB 0.612 32.390 31.823 -0.075 0.000 0.952 516 V HN 0.410 nan 8.190 nan 0.000 0.485 517 P HA 0.252 nan 4.420 nan 0.000 0.220 517 P C -0.957 175.970 177.300 -0.621 0.000 1.806 517 P CA 0.135 63.157 63.100 -0.132 0.000 0.976 517 P CB -0.569 31.167 31.700 0.060 0.000 1.952 518 N N -1.630 116.516 118.700 -0.924 0.000 2.825 518 N HA 0.105 4.876 4.740 0.052 0.000 0.253 518 N C 0.585 175.629 175.510 -0.777 0.000 1.426 518 N CA -0.756 51.713 53.050 -0.968 0.000 0.851 518 N CB 0.068 38.319 38.487 -0.393 0.000 1.470 518 N HN -0.201 nan 8.380 nan 0.000 0.517 519 S N -1.034 114.457 115.700 -0.349 0.000 2.537 519 S HA -0.078 4.423 4.470 0.052 0.000 0.240 519 S C 1.077 175.670 174.600 -0.013 0.000 0.981 519 S CA 0.396 58.594 58.200 -0.002 0.000 0.948 519 S CB -0.367 62.902 63.200 0.114 0.000 0.759 519 S HN 0.480 nan 8.310 nan 0.000 0.531 520 K N 1.367 121.720 120.400 -0.078 0.000 2.148 520 K HA 0.081 4.432 4.320 0.052 0.000 0.204 520 K C 0.864 177.433 176.600 -0.051 0.000 1.050 520 K CA 0.800 57.055 56.287 -0.053 0.000 0.942 520 K CB -0.561 31.901 32.500 -0.063 0.000 0.724 520 K HN 0.695 nan 8.250 nan 0.000 0.446 521 E N 1.913 122.082 120.200 -0.052 0.000 2.299 521 E HA -0.020 4.360 4.350 0.052 0.000 0.272 521 E C 0.888 177.468 176.600 -0.032 0.000 1.043 521 E CA 0.190 56.574 56.400 -0.027 0.000 0.895 521 E CB 1.085 30.804 29.700 0.032 0.000 1.011 521 E HN -0.007 nan 8.360 nan 0.000 0.432 522 K N 3.567 123.855 120.400 -0.187 0.000 2.074 522 K HA -0.208 4.143 4.320 0.052 0.000 0.209 522 K C 0.189 176.589 176.600 -0.333 0.000 1.048 522 K CA 1.475 57.540 56.287 -0.370 0.000 0.926 522 K CB -0.113 31.955 32.500 -0.720 0.000 0.713 522 K HN 0.624 nan 8.250 nan 0.000 0.444 523 Y N -0.585 119.726 120.300 0.018 0.000 2.683 523 Y HA 0.139 4.722 4.550 0.055 0.000 0.297 523 Y C -0.338 175.610 175.900 0.081 0.000 1.147 523 Y CA -1.040 57.062 58.100 0.004 0.000 1.274 523 Y CB -0.702 37.750 38.460 -0.014 0.000 1.143 523 Y HN 0.055 nan 8.280 nan 0.000 0.527 524 Y N 0.859 121.219 120.300 0.100 0.000 2.301 524 Y HA 0.557 5.140 4.550 0.055 0.000 0.325 524 Y C 0.919 176.875 175.900 0.093 0.000 1.203 524 Y CA 0.332 58.486 58.100 0.091 0.000 1.255 524 Y CB 0.521 39.015 38.460 0.056 0.000 1.232 524 Y HN 0.415 nan 8.280 nan 0.000 0.501 525 G N 3.512 111.747 108.800 -0.941 0.000 2.741 525 G HA2 -0.346 3.645 3.960 0.052 0.000 0.222 525 G HA3 -0.346 3.645 3.960 0.052 0.000 0.222 525 G C -0.167 174.581 174.900 -0.254 0.000 1.364 525 G CA 0.140 44.790 45.100 -0.750 0.000 0.866 525 G HN 0.761 nan 8.290 nan 0.000 0.555 526 Y N 0.272 120.540 120.300 -0.053 0.000 2.097 526 Y HA -0.113 4.467 4.550 0.050 0.000 0.282 526 Y C 3.483 179.441 175.900 0.096 0.000 1.152 526 Y CA 2.652 60.765 58.100 0.021 0.000 1.136 526 Y CB -1.080 37.373 38.460 -0.011 0.000 0.975 526 Y HN 0.595 nan 8.280 nan 0.000 0.498 527 T N -0.649 114.081 114.554 0.293 0.000 2.777 527 T HA -0.134 4.247 4.350 0.052 0.000 0.266 527 T C 2.270 177.113 174.700 0.238 0.000 1.040 527 T CA 1.384 63.688 62.100 0.340 0.000 1.141 527 T CB -0.983 68.094 68.868 0.348 0.000 0.868 527 T HN 0.576 nan 8.240 nan 0.000 0.444 528 G N 1.166 110.056 108.800 0.149 0.000 2.421 528 G HA2 -0.060 3.931 3.960 0.052 0.000 0.216 528 G HA3 -0.060 3.931 3.960 0.052 0.000 0.216 528 G C 1.832 176.805 174.900 0.122 0.000 1.171 528 G CA 0.890 46.059 45.100 0.116 0.000 0.775 528 G HN 0.576 nan 8.290 nan 0.000 0.543 529 A N 0.126 123.010 122.820 0.107 0.000 1.930 529 A HA 0.111 4.462 4.320 0.052 0.000 0.217 529 A C 2.160 179.775 177.584 0.051 0.000 1.175 529 A CA 1.475 53.550 52.037 0.064 0.000 0.627 529 A CB -0.502 18.552 19.000 0.089 0.000 0.815 529 A HN 0.365 nan 8.150 nan 0.000 0.443 530 F N 0.597 120.542 119.950 -0.007 0.000 2.186 530 F HA -0.088 4.465 4.527 0.043 0.000 0.299 530 F C 2.290 178.056 175.800 -0.055 0.000 1.090 530 F CA 1.658 59.658 58.000 -0.000 0.000 1.307 530 F CB -0.262 38.790 39.000 0.086 0.000 1.019 530 F HN 0.219 nan 8.300 nan 0.000 0.489 531 R N -0.494 119.810 120.500 -0.328 0.000 2.096 531 R HA -0.209 4.162 4.340 0.052 0.000 0.235 531 R C 2.614 178.641 176.300 -0.455 0.000 1.127 531 R CA 1.595 57.239 56.100 -0.760 0.000 0.968 531 R CB -1.202 28.395 30.300 -1.171 0.000 0.861 531 R HN 0.520 nan 8.270 nan 0.000 0.440 532 c N 0.642 118.961 118.600 -0.468 0.000 2.413 532 c HA -0.116 4.485 4.570 0.052 0.000 0.277 532 c C 2.525 176.344 174.090 -0.452 0.000 1.265 532 c CA 0.976 56.833 56.329 -0.787 0.000 1.752 532 c CB -1.061 40.993 42.510 -0.760 0.000 1.998 532 c HN 0.647 nan 8.230 nan 0.000 0.489 533 L N 1.881 122.904 121.223 -0.334 0.000 2.068 533 L HA 0.215 4.586 4.340 0.052 0.000 0.204 533 L C 2.721 179.476 176.870 -0.193 0.000 1.076 533 L CA 2.399 57.101 54.840 -0.231 0.000 0.753 533 L CB -1.072 40.892 42.059 -0.158 0.000 0.910 533 L HN 0.313 nan 8.230 nan 0.000 0.439 534 A N -0.551 122.099 122.820 -0.284 0.000 1.917 534 A HA -0.259 4.092 4.320 0.052 0.000 0.219 534 A C 2.045 179.606 177.584 -0.038 0.000 1.182 534 A CA 2.115 54.091 52.037 -0.103 0.000 0.633 534 A CB -0.730 18.252 19.000 -0.030 0.000 0.819 534 A HN 0.661 nan 8.150 nan 0.000 0.448 535 E N -0.344 119.802 120.200 -0.090 0.000 2.445 535 E HA 0.038 4.419 4.350 0.052 0.000 0.189 535 E C -0.576 175.980 176.600 -0.074 0.000 1.069 535 E CA 0.176 56.549 56.400 -0.045 0.000 0.871 535 E CB 0.004 29.689 29.700 -0.024 0.000 0.991 535 E HN 0.465 nan 8.360 nan 0.000 0.481 536 D N -0.210 120.127 120.400 -0.105 0.000 2.837 536 D HA -0.175 4.495 4.640 0.052 0.000 0.230 536 D C 0.942 177.175 176.300 -0.112 0.000 1.152 536 D CA 0.400 54.339 54.000 -0.102 0.000 0.736 536 D CB -1.310 39.447 40.800 -0.071 0.000 1.084 536 D HN 0.160 nan 8.370 nan 0.000 0.429 537 V N -0.670 119.141 119.914 -0.171 0.000 2.488 537 V HA 0.040 4.191 4.120 0.052 0.000 0.246 537 V C 1.760 177.754 176.094 -0.167 0.000 1.046 537 V CA 1.938 64.130 62.300 -0.180 0.000 1.053 537 V CB 0.218 31.848 31.823 -0.322 0.000 0.679 537 V HN 0.386 nan 8.190 nan 0.000 0.458 538 G N -1.441 107.238 108.800 -0.203 0.000 2.568 538 G HA2 0.397 4.388 3.960 0.052 0.000 0.313 538 G HA3 0.397 4.388 3.960 0.052 0.000 0.313 538 G C -0.292 174.521 174.900 -0.145 0.000 1.227 538 G CA -0.191 44.806 45.100 -0.172 0.000 0.979 538 G HN 0.095 nan 8.290 nan 0.000 0.486 539 D N -1.289 119.034 120.400 -0.128 0.000 2.301 539 D HA 0.051 4.722 4.640 0.052 0.000 0.206 539 D C 0.459 176.686 176.300 -0.123 0.000 0.979 539 D CA 0.784 54.726 54.000 -0.097 0.000 0.874 539 D CB 1.318 42.087 40.800 -0.051 0.000 0.968 539 D HN 0.126 nan 8.370 nan 0.000 0.510 540 V N 0.022 119.804 119.914 -0.219 0.000 2.888 540 V HA 0.673 4.824 4.120 0.052 0.000 0.309 540 V C -1.749 174.047 176.094 -0.496 0.000 1.114 540 V CA -0.763 61.337 62.300 -0.333 0.000 0.940 540 V CB 2.003 33.586 31.823 -0.400 0.000 1.021 540 V HN 0.048 nan 8.190 nan 0.000 0.426 541 A N 5.605 128.162 122.820 -0.439 0.000 2.342 541 A HA 0.885 5.236 4.320 0.052 0.000 0.323 541 A C -1.331 175.994 177.584 -0.432 0.000 1.125 541 A CA -0.389 51.429 52.037 -0.365 0.000 0.785 541 A CB 1.012 19.971 19.000 -0.069 0.000 1.221 541 A HN 0.751 nan 8.150 nan 0.000 0.463 542 F N 2.782 122.709 119.950 -0.038 0.000 2.313 542 F HA 0.492 5.048 4.527 0.049 0.000 0.369 542 F C 0.653 176.537 175.800 0.140 0.000 1.109 542 F CA -0.243 57.794 58.000 0.061 0.000 1.132 542 F CB 1.317 40.339 39.000 0.037 0.000 1.291 542 F HN 0.544 nan 8.300 nan 0.000 0.496 543 V N 0.026 120.123 119.914 0.305 0.000 3.149 543 V HA 0.677 4.828 4.120 0.052 0.000 0.310 543 V C -0.856 175.401 176.094 0.272 0.000 1.353 543 V CA -1.370 61.128 62.300 0.330 0.000 1.040 543 V CB 1.917 33.888 31.823 0.247 0.000 1.136 543 V HN 0.478 nan 8.190 nan 0.000 0.477 544 K N -0.137 120.341 120.400 0.131 0.000 2.185 544 K HA 0.482 4.833 4.320 0.052 0.000 0.240 544 K C 0.583 177.158 176.600 -0.041 0.000 0.983 544 K CA -0.184 56.122 56.287 0.032 0.000 0.873 544 K CB 1.497 33.890 32.500 -0.178 0.000 1.118 544 K HN 0.612 nan 8.250 nan 0.000 0.441 545 N N 1.378 120.082 118.700 0.008 0.000 2.149 545 N HA -0.225 4.546 4.740 0.052 0.000 0.188 545 N C 0.486 176.017 175.510 0.035 0.000 1.019 545 N CA 2.278 55.354 53.050 0.043 0.000 0.857 545 N CB -0.290 38.228 38.487 0.052 0.000 0.997 545 N HN 0.725 nan 8.380 nan 0.000 0.426 546 D N -1.376 118.961 120.400 -0.104 0.000 2.178 546 D HA -0.093 4.578 4.640 0.052 0.000 0.201 546 D C 1.639 177.858 176.300 -0.135 0.000 0.980 546 D CA 1.549 55.469 54.000 -0.134 0.000 0.842 546 D CB -0.399 40.251 40.800 -0.250 0.000 0.948 546 D HN 0.291 nan 8.370 nan 0.000 0.472 547 T N 0.072 114.481 114.554 -0.242 0.000 2.720 547 T HA -0.138 4.243 4.350 0.052 0.000 0.268 547 T C 2.179 176.568 174.700 -0.518 0.000 1.037 547 T CA 0.812 62.730 62.100 -0.304 0.000 1.144 547 T CB -0.386 68.330 68.868 -0.254 0.000 0.864 547 T HN 0.010 nan 8.240 nan 0.000 0.444 548 V N -0.159 119.417 119.914 -0.563 0.000 2.295 548 V HA -0.185 3.965 4.120 0.052 0.000 0.246 548 V C 2.150 177.939 176.094 -0.509 0.000 1.049 548 V CA 1.533 63.340 62.300 -0.822 0.000 1.024 548 V CB -0.823 30.672 31.823 -0.548 0.000 0.648 548 V HN 0.574 nan 8.190 nan 0.000 0.447 549 W N 0.487 121.598 121.300 -0.315 0.000 2.358 549 W HA -0.087 4.596 4.660 0.038 0.000 0.303 549 W C 2.496 178.907 176.519 -0.180 0.000 1.208 549 W CA 1.282 58.508 57.345 -0.199 0.000 1.274 549 W CB -0.391 28.978 29.460 -0.152 0.000 1.138 549 W HN 0.264 nan 8.180 nan 0.000 0.515 550 E N -0.489 119.716 120.200 0.009 0.000 2.427 550 E HA -0.071 4.310 4.350 0.052 0.000 0.196 550 E C 0.873 177.433 176.600 -0.066 0.000 1.028 550 E CA 0.521 56.904 56.400 -0.029 0.000 0.864 550 E CB -0.210 29.461 29.700 -0.048 0.000 0.813 550 E HN 0.316 nan 8.360 nan 0.000 0.514 551 N N 0.869 119.495 118.700 -0.123 0.000 2.282 551 N HA 0.036 4.807 4.740 0.052 0.000 0.240 551 N C -0.435 175.044 175.510 -0.051 0.000 1.182 551 N CA 0.279 53.278 53.050 -0.086 0.000 0.874 551 N CB 1.305 39.835 38.487 0.070 0.000 1.126 551 N HN 0.077 nan 8.380 nan 0.000 0.516 552 T N -2.828 111.678 114.554 -0.080 0.000 2.865 552 T HA 0.365 4.746 4.350 0.052 0.000 0.294 552 T C 0.047 174.717 174.700 -0.050 0.000 1.119 552 T CA -0.582 61.491 62.100 -0.044 0.000 1.007 552 T CB 1.659 70.477 68.868 -0.083 0.000 1.225 552 T HN -0.059 nan 8.240 nan 0.000 0.515 553 N N 0.183 118.866 118.700 -0.029 0.000 2.727 553 N HA -0.138 4.633 4.740 0.052 0.000 0.249 553 N C 1.114 176.611 175.510 -0.021 0.000 1.048 553 N CA 1.951 54.986 53.050 -0.025 0.000 0.714 553 N CB -1.533 36.934 38.487 -0.033 0.000 0.959 553 N HN 1.716 nan 8.380 nan 0.000 0.544 554 G N -1.285 107.495 108.800 -0.032 0.000 2.184 554 G HA2 -0.391 3.600 3.960 0.052 0.000 0.264 554 G HA3 -0.391 3.600 3.960 0.052 0.000 0.264 554 G C 0.857 175.733 174.900 -0.039 0.000 0.975 554 G CA 0.595 45.673 45.100 -0.037 0.000 0.642 554 G HN 0.457 nan 8.290 nan 0.000 0.536 555 E N 0.049 120.227 120.200 -0.037 0.000 2.204 555 E HA 0.025 4.406 4.350 0.052 0.000 0.195 555 E C 1.339 177.908 176.600 -0.052 0.000 0.990 555 E CA 1.234 57.616 56.400 -0.030 0.000 0.821 555 E CB 0.048 29.741 29.700 -0.012 0.000 0.750 555 E HN 0.548 nan 8.360 nan 0.000 0.477 556 S N -0.197 115.449 115.700 -0.090 0.000 2.502 556 S HA 0.239 4.740 4.470 0.052 0.000 0.304 556 S C 0.550 175.063 174.600 -0.145 0.000 1.097 556 S CA -0.524 57.602 58.200 -0.125 0.000 1.045 556 S CB 1.352 64.434 63.200 -0.197 0.000 1.019 556 S HN 0.074 nan 8.310 nan 0.000 0.481 557 T N 1.785 116.271 114.554 -0.113 0.000 3.163 557 T HA 0.460 4.841 4.350 0.052 0.000 0.252 557 T C 0.727 175.354 174.700 -0.121 0.000 1.056 557 T CA 0.068 62.108 62.100 -0.099 0.000 0.947 557 T CB -0.162 68.674 68.868 -0.053 0.000 1.016 557 T HN 0.802 nan 8.240 nan 0.000 0.554 558 A N 2.511 125.212 122.820 -0.198 0.000 2.531 558 A HA 0.256 4.607 4.320 0.052 0.000 0.236 558 A C 1.310 178.747 177.584 -0.246 0.000 1.062 558 A CA 0.076 51.980 52.037 -0.222 0.000 0.760 558 A CB -0.069 18.703 19.000 -0.381 0.000 0.995 558 A HN 0.623 nan 8.150 nan 0.000 0.501 559 D N 1.600 121.964 120.400 -0.060 0.000 2.149 559 D HA -0.285 4.386 4.640 0.052 0.000 0.194 559 D C 1.479 177.806 176.300 0.046 0.000 1.001 559 D CA 1.952 55.964 54.000 0.019 0.000 0.849 559 D CB -0.359 40.502 40.800 0.103 0.000 0.939 559 D HN 0.872 nan 8.370 nan 0.000 0.449 560 W N 0.467 121.798 121.300 0.052 0.000 2.678 560 W HA 0.408 5.096 4.660 0.046 0.000 0.256 560 W C 1.412 177.968 176.519 0.061 0.000 1.280 560 W CA 0.479 57.857 57.345 0.054 0.000 1.345 560 W CB -0.305 29.194 29.460 0.064 0.000 1.118 560 W HN 0.136 nan 8.180 nan 0.000 0.629 561 A N 1.852 124.253 122.820 -0.699 0.000 2.229 561 A HA 0.012 4.363 4.320 0.052 0.000 0.211 561 A C 2.108 179.524 177.584 -0.280 0.000 1.193 561 A CA 0.662 52.293 52.037 -0.676 0.000 0.879 561 A CB -0.394 17.848 19.000 -1.263 0.000 0.911 561 A HN 0.296 nan 8.150 nan 0.000 0.492 562 K N -0.245 120.028 120.400 -0.212 0.000 2.211 562 K HA -0.082 4.269 4.320 0.052 0.000 0.204 562 K C 0.617 177.186 176.600 -0.052 0.000 1.047 562 K CA 1.642 57.862 56.287 -0.113 0.000 0.935 562 K CB -0.223 32.227 32.500 -0.083 0.000 0.728 562 K HN 0.237 nan 8.250 nan 0.000 0.452 563 N N 0.655 119.341 118.700 -0.024 0.000 2.230 563 N HA 0.164 4.935 4.740 0.052 0.000 0.202 563 N C -0.420 175.112 175.510 0.036 0.000 1.119 563 N CA -0.001 53.053 53.050 0.007 0.000 0.851 563 N CB 0.357 38.853 38.487 0.015 0.000 0.990 563 N HN 0.170 nan 8.380 nan 0.000 0.497 564 L N 1.045 122.302 121.223 0.057 0.000 2.380 564 L HA 0.233 4.604 4.340 0.052 0.000 0.273 564 L C 0.737 177.689 176.870 0.137 0.000 1.138 564 L CA 0.038 54.972 54.840 0.156 0.000 0.832 564 L CB 0.672 42.879 42.059 0.247 0.000 1.124 564 L HN -0.264 nan 8.230 nan 0.000 0.454 565 K N 3.115 123.618 120.400 0.171 0.000 2.292 565 K HA 0.264 4.615 4.320 0.052 0.000 0.257 565 K C 0.593 177.306 176.600 0.189 0.000 0.940 565 K CA -0.576 55.774 56.287 0.105 0.000 0.811 565 K CB 1.884 34.407 32.500 0.039 0.000 1.120 565 K HN 0.468 nan 8.250 nan 0.000 0.428 566 R N 1.300 121.834 120.500 0.057 0.000 2.139 566 R HA -0.144 4.227 4.340 0.052 0.000 0.243 566 R C 1.250 177.591 176.300 0.068 0.000 1.145 566 R CA 1.535 57.625 56.100 -0.016 0.000 0.976 566 R CB 0.249 30.371 30.300 -0.297 0.000 0.866 566 R HN 0.537 nan 8.270 nan 0.000 0.449 567 E N 0.403 120.617 120.200 0.023 0.000 2.274 567 E HA -0.128 4.253 4.350 0.052 0.000 0.194 567 E C 0.517 177.113 176.600 -0.007 0.000 0.996 567 E CA 0.839 57.241 56.400 0.004 0.000 0.840 567 E CB 0.032 29.723 29.700 -0.015 0.000 0.772 567 E HN 0.299 nan 8.360 nan 0.000 0.491 568 D N -0.640 119.739 120.400 -0.034 0.000 2.352 568 D HA 0.002 4.672 4.640 0.052 0.000 0.232 568 D C -0.277 175.750 176.300 -0.455 0.000 1.055 568 D CA 0.324 54.181 54.000 -0.240 0.000 0.891 568 D CB -0.164 40.436 40.800 -0.333 0.000 0.897 568 D HN 0.049 nan 8.370 nan 0.000 0.529 569 F N 0.148 120.094 119.950 -0.006 0.000 2.561 569 F HA 0.486 5.034 4.527 0.034 0.000 0.321 569 F C 0.716 176.519 175.800 0.004 0.000 1.065 569 F CA -0.973 57.037 58.000 0.016 0.000 0.934 569 F CB 1.747 40.784 39.000 0.061 0.000 1.215 569 F HN -0.505 nan 8.300 nan 0.000 0.471 570 R N 1.889 122.514 120.500 0.209 0.000 2.771 570 R HA 0.614 4.985 4.340 0.052 0.000 0.274 570 R C -1.453 174.931 176.300 0.141 0.000 0.987 570 R CA -0.974 55.205 56.100 0.132 0.000 0.908 570 R CB 2.353 32.701 30.300 0.081 0.000 1.213 570 R HN 0.621 nan 8.270 nan 0.000 0.468 571 L N 2.780 124.072 121.223 0.115 0.000 2.325 571 L HA 0.521 4.892 4.340 0.052 0.000 0.279 571 L C 0.085 177.023 176.870 0.114 0.000 1.054 571 L CA -0.810 54.099 54.840 0.116 0.000 0.804 571 L CB 0.953 43.076 42.059 0.108 0.000 1.200 571 L HN 0.257 nan 8.230 nan 0.000 0.436 572 L N 2.416 123.725 121.223 0.143 0.000 2.265 572 L HA 0.365 4.736 4.340 0.052 0.000 0.288 572 L C -0.449 176.491 176.870 0.117 0.000 1.058 572 L CA -0.459 54.489 54.840 0.180 0.000 0.809 572 L CB 1.161 43.404 42.059 0.308 0.000 1.179 572 L HN 0.686 nan 8.230 nan 0.000 0.429 573 c N 3.141 121.778 118.600 0.062 0.000 2.364 573 c HA 0.282 4.883 4.570 0.052 0.000 0.356 573 c C 1.963 175.973 174.090 -0.133 0.000 1.201 573 c CA -0.823 55.474 56.329 -0.053 0.000 2.227 573 c CB 1.243 43.725 42.510 -0.046 0.000 2.387 573 c HN 0.819 nan 8.230 nan 0.000 0.546 574 L N 1.476 122.518 121.223 -0.302 0.000 2.275 574 L HA -0.106 4.265 4.340 0.052 0.000 0.215 574 L C 1.839 178.594 176.870 -0.192 0.000 1.119 574 L CA 1.396 55.960 54.840 -0.459 0.000 0.790 574 L CB -0.421 41.354 42.059 -0.473 0.000 0.919 574 L HN 0.834 nan 8.230 nan 0.000 0.443 575 D N -0.813 119.529 120.400 -0.097 0.000 2.328 575 D HA 0.034 4.704 4.640 0.052 0.000 0.226 575 D C 1.406 177.727 176.300 0.036 0.000 1.066 575 D CA 0.712 54.697 54.000 -0.025 0.000 0.861 575 D CB 0.133 40.914 40.800 -0.032 0.000 0.912 575 D HN 0.218 nan 8.370 nan 0.000 0.521 576 G N -0.075 108.774 108.800 0.082 0.000 2.176 576 G HA2 -0.267 3.724 3.960 0.052 0.000 0.253 576 G HA3 -0.267 3.724 3.960 0.052 0.000 0.253 576 G C 0.498 175.457 174.900 0.099 0.000 0.979 576 G CA 0.541 45.721 45.100 0.132 0.000 0.641 576 G HN 0.792 nan 8.290 nan 0.000 0.530 577 T N -1.936 112.658 114.554 0.067 0.000 2.881 577 T HA 0.770 5.151 4.350 0.052 0.000 0.278 577 T C 0.109 174.849 174.700 0.067 0.000 0.982 577 T CA -0.560 61.574 62.100 0.055 0.000 0.989 577 T CB 2.019 70.906 68.868 0.032 0.000 1.058 577 T HN 0.430 nan 8.240 nan 0.000 0.529 578 R N 0.466 121.001 120.500 0.059 0.000 2.599 578 R HA 0.637 5.008 4.340 0.052 0.000 0.295 578 R C -0.520 175.811 176.300 0.052 0.000 0.963 578 R CA -0.807 55.331 56.100 0.064 0.000 0.883 578 R CB 1.918 32.255 30.300 0.060 0.000 1.171 578 R HN 0.598 nan 8.270 nan 0.000 0.450 579 K N 2.344 122.779 120.400 0.058 0.000 2.443 579 K HA 0.469 4.820 4.320 0.052 0.000 0.251 579 K C -2.688 173.950 176.600 0.063 0.000 0.972 579 K CA -2.251 54.068 56.287 0.053 0.000 0.833 579 K CB 2.254 34.783 32.500 0.050 0.000 1.317 579 K HN 0.246 nan 8.250 nan 0.000 0.441 580 P HA -0.087 nan 4.420 nan 0.000 0.270 580 P C 0.843 178.189 177.300 0.076 0.000 1.223 580 P CA -0.327 62.807 63.100 0.056 0.000 0.785 580 P CB 0.469 32.197 31.700 0.047 0.000 0.923 581 V N -0.362 119.583 119.914 0.051 0.000 3.241 581 V HA -0.150 4.001 4.120 0.052 0.000 0.269 581 V C 1.424 177.663 176.094 0.242 0.000 1.151 581 V CA 2.159 64.504 62.300 0.075 0.000 1.158 581 V CB -2.092 29.667 31.823 -0.108 0.000 0.764 581 V HN 0.638 nan 8.190 nan 0.000 0.508 582 T N -2.258 112.429 114.554 0.222 0.000 3.085 582 T HA 0.055 4.436 4.350 0.052 0.000 0.263 582 T C 1.122 175.952 174.700 0.217 0.000 1.127 582 T CA 0.858 63.165 62.100 0.345 0.000 1.103 582 T CB -0.259 68.755 68.868 0.243 0.000 0.921 582 T HN 0.537 nan 8.240 nan 0.000 0.510 583 E N 0.828 121.123 120.200 0.158 0.000 2.411 583 E HA 0.510 4.891 4.350 0.052 0.000 0.204 583 E C 1.591 178.262 176.600 0.119 0.000 1.059 583 E CA 0.011 56.477 56.400 0.111 0.000 1.112 583 E CB 0.089 29.836 29.700 0.078 0.000 1.168 583 E HN 0.608 nan 8.360 nan 0.000 0.445 584 A N 0.480 123.390 122.820 0.151 0.000 1.972 584 A HA -0.235 4.116 4.320 0.052 0.000 0.219 584 A C 2.122 179.840 177.584 0.224 0.000 1.169 584 A CA 1.292 53.428 52.037 0.166 0.000 0.635 584 A CB -0.103 18.989 19.000 0.153 0.000 0.810 584 A HN 0.133 nan 8.150 nan 0.000 0.446 585 Q N 0.462 120.352 119.800 0.150 0.000 2.364 585 Q HA -0.077 4.294 4.340 0.052 0.000 0.207 585 Q C 1.755 177.885 176.000 0.216 0.000 0.970 585 Q CA 1.702 57.608 55.803 0.171 0.000 0.888 585 Q CB -0.252 28.522 28.738 0.059 0.000 0.951 585 Q HN 0.732 nan 8.270 nan 0.000 0.469 586 S N -3.121 112.644 115.700 0.108 0.000 2.629 586 S HA 0.199 4.700 4.470 0.052 0.000 0.236 586 S C 0.287 174.834 174.600 -0.089 0.000 1.010 586 S CA -0.199 57.997 58.200 -0.005 0.000 0.981 586 S CB 0.189 63.390 63.200 0.002 0.000 0.919 586 S HN 0.270 nan 8.310 nan 0.000 0.514 587 c N 4.213 122.783 118.600 -0.050 0.000 3.421 587 c HA 0.517 5.118 4.570 0.052 0.000 0.194 587 c C -0.486 173.588 174.090 -0.026 0.000 1.418 587 c CA -0.464 55.819 56.329 -0.077 0.000 1.226 587 c CB -1.148 41.366 42.510 0.007 0.000 1.875 587 c HN 0.749 nan 8.230 nan 0.000 0.561 588 H N 0.443 119.494 119.070 -0.031 0.000 2.907 588 H HA 0.475 5.065 4.556 0.057 0.000 0.361 588 H C 0.074 175.354 175.328 -0.080 0.000 1.194 588 H CA -0.884 55.147 56.048 -0.029 0.000 1.152 588 H CB 0.928 30.678 29.762 -0.020 0.000 1.867 588 H HN 0.269 nan 8.280 nan 0.000 0.561 589 L N -0.069 121.199 121.223 0.075 0.000 2.249 589 L HA 0.361 4.732 4.340 0.052 0.000 0.207 589 L C 0.878 177.760 176.870 0.020 0.000 1.090 589 L CA 1.015 55.826 54.840 -0.049 0.000 0.802 589 L CB 0.011 42.058 42.059 -0.020 0.000 0.947 589 L HN 0.803 nan 8.230 nan 0.000 0.453 590 A N -0.775 122.127 122.820 0.138 0.000 2.522 590 A HA 0.450 4.801 4.320 0.052 0.000 0.291 590 A C -1.595 175.950 177.584 -0.065 0.000 1.039 590 A CA -0.414 51.663 52.037 0.066 0.000 0.643 590 A CB 1.070 20.042 19.000 -0.047 0.000 1.310 590 A HN -0.224 nan 8.150 nan 0.000 0.436 591 V N 0.762 120.575 119.914 -0.169 0.000 2.394 591 V HA 0.791 4.942 4.120 0.052 0.000 0.282 591 V C 0.330 176.190 176.094 -0.390 0.000 1.031 591 V CA 0.346 62.466 62.300 -0.299 0.000 0.881 591 V CB 0.759 32.417 31.823 -0.275 0.000 0.982 591 V HN 2.182 nan 8.190 nan 0.000 0.451 592 A N 8.562 131.025 122.820 -0.595 0.000 2.312 592 A HA 0.937 5.288 4.320 0.052 0.000 0.328 592 A C -2.660 174.501 177.584 -0.706 0.000 1.158 592 A CA -1.973 49.582 52.037 -0.804 0.000 0.821 592 A CB 1.110 19.430 19.000 -1.134 0.000 1.170 592 A HN 0.786 nan 8.150 nan 0.000 0.490 593 P HA 0.091 nan 4.420 nan 0.000 0.271 593 P C -0.622 176.691 177.300 0.021 0.000 1.216 593 P CA -0.371 62.569 63.100 -0.267 0.000 0.776 593 P CB 0.425 31.957 31.700 -0.281 0.000 0.881 594 N N 1.195 120.012 118.700 0.195 0.000 2.374 594 N HA -0.007 4.764 4.740 0.052 0.000 0.241 594 N C 0.505 176.395 175.510 0.632 0.000 1.262 594 N CA 0.251 53.583 53.050 0.468 0.000 0.880 594 N CB -0.320 38.365 38.487 0.331 0.000 1.105 594 N HN 0.458 nan 8.380 nan 0.000 0.438 595 H N -0.222 119.108 119.070 0.432 0.000 2.871 595 H HA 0.331 4.918 4.556 0.051 0.000 0.355 595 H C -0.139 175.378 175.328 0.315 0.000 1.092 595 H CA -0.238 56.029 56.048 0.366 0.000 1.420 595 H CB 0.611 30.558 29.762 0.308 0.000 1.400 595 H HN 0.548 nan 8.280 nan 0.000 0.604 596 A N 2.471 125.505 122.820 0.356 0.000 2.587 596 A HA 0.415 4.766 4.320 0.052 0.000 0.293 596 A C -0.850 176.846 177.584 0.187 0.000 1.087 596 A CA -0.720 51.441 52.037 0.206 0.000 0.692 596 A CB 1.246 20.201 19.000 -0.076 0.000 1.291 596 A HN 0.439 nan 8.150 nan 0.000 0.407 597 V N 1.640 121.678 119.914 0.207 0.000 2.555 597 V HA 0.447 4.598 4.120 0.052 0.000 0.286 597 V C 0.462 176.597 176.094 0.067 0.000 1.044 597 V CA 0.061 62.480 62.300 0.198 0.000 1.026 597 V CB 0.794 32.831 31.823 0.357 0.000 0.981 597 V HN 1.138 nan 8.190 nan 0.000 0.480 598 V N 2.528 122.442 119.914 -0.001 0.000 2.960 598 V HA 1.070 5.220 4.120 0.052 0.000 0.315 598 V C -0.236 175.821 176.094 -0.062 0.000 1.087 598 V CA -0.211 62.074 62.300 -0.025 0.000 0.982 598 V CB 2.036 33.844 31.823 -0.025 0.000 1.039 598 V HN 1.034 nan 8.190 nan 0.000 0.437 599 S N 2.234 117.913 115.700 -0.035 0.000 2.656 599 S HA 0.621 5.122 4.470 0.052 0.000 0.273 599 S C -0.666 173.919 174.600 -0.026 0.000 1.168 599 S CA -1.256 56.918 58.200 -0.042 0.000 0.817 599 S CB 1.628 64.825 63.200 -0.004 0.000 1.146 599 S HN 0.977 nan 8.310 nan 0.000 0.475 600 R N 0.869 121.352 120.500 -0.028 0.000 2.679 600 R HA 0.211 4.582 4.340 0.052 0.000 0.268 600 R C 1.511 177.813 176.300 0.004 0.000 1.044 600 R CA 0.416 56.506 56.100 -0.018 0.000 1.105 600 R CB 0.547 30.833 30.300 -0.024 0.000 0.989 600 R HN 0.842 nan 8.270 nan 0.000 0.447 601 S N 1.816 117.522 115.700 0.010 0.000 2.374 601 S HA -0.168 4.333 4.470 0.052 0.000 0.227 601 S C 1.350 175.966 174.600 0.026 0.000 1.037 601 S CA 1.978 60.192 58.200 0.023 0.000 1.024 601 S CB -0.148 63.067 63.200 0.025 0.000 0.861 601 S HN 0.749 nan 8.310 nan 0.000 0.456 602 D N -0.048 120.362 120.400 0.016 0.000 2.310 602 D HA -0.103 4.568 4.640 0.052 0.000 0.212 602 D C 1.612 177.926 176.300 0.023 0.000 0.965 602 D CA 0.567 54.576 54.000 0.015 0.000 0.879 602 D CB -0.317 40.484 40.800 0.001 0.000 0.921 602 D HN 0.365 nan 8.370 nan 0.000 0.510 603 R N -0.098 120.421 120.500 0.032 0.000 2.365 603 R HA 0.352 4.723 4.340 0.052 0.000 0.223 603 R C 2.017 178.380 176.300 0.105 0.000 0.899 603 R CA 0.543 56.680 56.100 0.061 0.000 1.059 603 R CB 0.038 30.364 30.300 0.044 0.000 1.086 603 R HN 0.195 nan 8.270 nan 0.000 0.522 604 A N 1.660 124.527 122.820 0.078 0.000 1.884 604 A HA -0.218 4.133 4.320 0.052 0.000 0.219 604 A C 2.320 179.967 177.584 0.105 0.000 1.197 604 A CA 2.251 54.338 52.037 0.084 0.000 0.637 604 A CB -0.593 18.445 19.000 0.064 0.000 0.827 604 A HN 0.298 nan 8.150 nan 0.000 0.450 605 A N -1.656 121.227 122.820 0.105 0.000 1.908 605 A HA -0.243 4.108 4.320 0.052 0.000 0.218 605 A C 2.172 179.840 177.584 0.139 0.000 1.181 605 A CA 1.865 53.967 52.037 0.109 0.000 0.627 605 A CB -0.951 18.107 19.000 0.096 0.000 0.818 605 A HN 0.798 nan 8.150 nan 0.000 0.445 606 H N -0.357 118.755 119.070 0.070 0.000 2.357 606 H HA -0.066 4.521 4.556 0.052 0.000 0.301 606 H C 2.053 177.447 175.328 0.111 0.000 1.082 606 H CA 1.913 58.010 56.048 0.082 0.000 1.342 606 H CB 0.051 29.852 29.762 0.064 0.000 1.389 606 H HN 0.236 nan 8.280 nan 0.000 0.511 607 V N 1.347 121.343 119.914 0.137 0.000 2.343 607 V HA -0.230 3.921 4.120 0.052 0.000 0.247 607 V C 2.529 178.703 176.094 0.132 0.000 1.051 607 V CA 2.166 64.546 62.300 0.133 0.000 1.036 607 V CB -0.610 31.317 31.823 0.174 0.000 0.654 607 V HN 0.461 nan 8.190 nan 0.000 0.451 608 E N -0.063 120.210 120.200 0.121 0.000 2.058 608 E HA -0.332 4.049 4.350 0.052 0.000 0.194 608 E C 2.324 178.985 176.600 0.101 0.000 0.997 608 E CA 1.931 58.404 56.400 0.122 0.000 0.801 608 E CB -0.163 29.597 29.700 0.100 0.000 0.746 608 E HN 0.698 nan 8.360 nan 0.000 0.450 609 Q N 0.179 120.014 119.800 0.058 0.000 2.045 609 Q HA -0.193 4.178 4.340 0.052 0.000 0.206 609 Q C 2.244 178.282 176.000 0.064 0.000 0.991 609 Q CA 2.302 58.130 55.803 0.041 0.000 0.851 609 Q CB -0.052 28.688 28.738 0.004 0.000 0.911 609 Q HN 0.254 nan 8.270 nan 0.000 0.418 610 V N 1.103 121.029 119.914 0.020 0.000 2.295 610 V HA -0.285 3.866 4.120 0.052 0.000 0.246 610 V C 2.417 178.630 176.094 0.197 0.000 1.049 610 V CA 1.682 64.038 62.300 0.093 0.000 1.024 610 V CB -0.540 31.290 31.823 0.011 0.000 0.648 610 V HN 0.414 nan 8.190 nan 0.000 0.447 611 L N -0.857 120.496 121.223 0.217 0.000 2.046 611 L HA -0.179 4.192 4.340 0.052 0.000 0.208 611 L C 2.410 179.397 176.870 0.194 0.000 1.077 611 L CA 1.433 56.434 54.840 0.268 0.000 0.747 611 L CB -0.482 41.773 42.059 0.327 0.000 0.896 611 L HN 0.316 nan 8.230 nan 0.000 0.432 612 L N -1.014 120.307 121.223 0.164 0.000 2.046 612 L HA -0.272 4.099 4.340 0.052 0.000 0.208 612 L C 2.689 179.643 176.870 0.140 0.000 1.077 612 L CA 1.247 56.165 54.840 0.130 0.000 0.747 612 L CB -0.706 41.419 42.059 0.108 0.000 0.896 612 L HN 0.327 nan 8.230 nan 0.000 0.432 613 H N -0.272 118.832 119.070 0.056 0.000 2.357 613 H HA -0.130 4.457 4.556 0.052 0.000 0.301 613 H C 2.306 177.657 175.328 0.038 0.000 1.082 613 H CA 1.371 57.438 56.048 0.033 0.000 1.342 613 H CB 0.141 29.923 29.762 0.034 0.000 1.389 613 H HN 0.169 nan 8.280 nan 0.000 0.511 614 Q N 0.276 120.099 119.800 0.038 0.000 2.124 614 Q HA -0.179 4.192 4.340 0.052 0.000 0.202 614 Q C 2.303 178.285 176.000 -0.030 0.000 0.977 614 Q CA 1.827 57.681 55.803 0.083 0.000 0.850 614 Q CB -0.278 28.713 28.738 0.420 0.000 0.901 614 Q HN 0.873 nan 8.270 nan 0.000 0.429 615 Q N -0.927 118.845 119.800 -0.046 0.000 2.311 615 Q HA 0.110 4.481 4.340 0.052 0.000 0.203 615 Q C 1.768 177.696 176.000 -0.121 0.000 0.954 615 Q CA 1.022 56.757 55.803 -0.114 0.000 0.885 615 Q CB -0.131 28.601 28.738 -0.010 0.000 0.963 615 Q HN 0.193 nan 8.270 nan 0.000 0.471 616 A N 1.187 123.938 122.820 -0.115 0.000 2.015 616 A HA 0.004 4.355 4.320 0.052 0.000 0.219 616 A C 1.995 179.438 177.584 -0.235 0.000 1.163 616 A CA 0.842 52.808 52.037 -0.119 0.000 0.646 616 A CB -0.329 18.645 19.000 -0.042 0.000 0.806 616 A HN 0.404 nan 8.150 nan 0.000 0.448 617 L N -2.981 117.989 121.223 -0.420 0.000 2.168 617 L HA 0.123 4.494 4.340 0.052 0.000 0.203 617 L C 1.337 177.750 176.870 -0.761 0.000 1.078 617 L CA 0.764 55.177 54.840 -0.711 0.000 0.780 617 L CB -0.072 41.295 42.059 -1.153 0.000 0.939 617 L HN 0.377 nan 8.230 nan 0.000 0.451 618 F N -0.714 119.118 119.950 -0.197 0.000 2.746 618 F HA 0.362 4.919 4.527 0.051 0.000 0.320 618 F C 1.404 176.919 175.800 -0.475 0.000 1.097 618 F CA -0.689 57.139 58.000 -0.287 0.000 1.195 618 F CB -0.475 38.368 39.000 -0.262 0.000 1.056 618 F HN -0.141 nan 8.300 nan 0.000 0.562 619 G N 0.176 108.810 108.800 -0.277 0.000 2.508 619 G HA2 0.168 4.159 3.960 0.052 0.000 0.278 619 G HA3 0.168 4.159 3.960 0.052 0.000 0.278 619 G C 1.076 175.932 174.900 -0.074 0.000 1.389 619 G CA -0.116 44.822 45.100 -0.270 0.000 1.050 619 G HN 0.070 nan 8.290 nan 0.000 0.522 620 K N -0.243 120.217 120.400 0.100 0.000 2.023 620 K HA -0.219 4.132 4.320 0.052 0.000 0.227 620 K C 1.031 177.627 176.600 -0.007 0.000 1.054 620 K CA 2.315 58.637 56.287 0.058 0.000 0.977 620 K CB -0.214 32.317 32.500 0.051 0.000 0.733 620 K HN 0.374 nan 8.250 nan 0.000 0.451 621 N N 0.351 119.041 118.700 -0.017 0.000 2.610 621 N HA 0.212 4.983 4.740 0.052 0.000 0.309 621 N C -0.646 174.835 175.510 -0.049 0.000 1.536 621 N CA 0.394 53.426 53.050 -0.031 0.000 0.954 621 N CB 0.888 39.361 38.487 -0.023 0.000 1.310 621 N HN 0.378 nan 8.380 nan 0.000 0.502 622 G N 0.190 108.946 108.800 -0.073 0.000 2.569 622 G HA2 0.070 4.061 3.960 0.052 0.000 0.249 622 G HA3 0.070 4.061 3.960 0.052 0.000 0.249 622 G C 0.989 175.822 174.900 -0.112 0.000 1.216 622 G CA -0.322 44.708 45.100 -0.116 0.000 0.845 622 G HN 0.118 nan 8.290 nan 0.000 0.568 623 K N 0.300 120.612 120.400 -0.147 0.000 2.113 623 K HA -0.123 4.228 4.320 0.052 0.000 0.208 623 K C 1.073 177.618 176.600 -0.092 0.000 1.047 623 K CA 1.558 57.775 56.287 -0.118 0.000 0.928 623 K CB 0.073 32.486 32.500 -0.143 0.000 0.716 623 K HN 0.347 nan 8.250 nan 0.000 0.446 624 N N -0.590 118.039 118.700 -0.120 0.000 2.204 624 N HA 0.038 4.809 4.740 0.052 0.000 0.219 624 N C -0.748 174.821 175.510 0.098 0.000 1.151 624 N CA -0.014 53.042 53.050 0.009 0.000 0.867 624 N CB 0.532 39.052 38.487 0.055 0.000 1.043 624 N HN 0.084 nan 8.380 nan 0.000 0.516 625 c N 2.018 120.629 118.600 0.020 0.000 2.408 625 c HA 0.538 5.139 4.570 0.052 0.000 0.321 625 c C -1.707 172.368 174.090 -0.026 0.000 1.245 625 c CA -1.760 54.566 56.329 -0.006 0.000 1.523 625 c CB 1.464 43.936 42.510 -0.064 0.000 2.178 625 c HN 0.166 nan 8.230 nan 0.000 0.488 626 P HA 0.155 nan 4.420 nan 0.000 0.257 626 P C 0.430 177.735 177.300 0.008 0.000 1.325 626 P CA 0.493 63.579 63.100 -0.023 0.000 0.850 626 P CB 0.148 31.831 31.700 -0.028 0.000 1.324 627 D N 1.194 121.609 120.400 0.025 0.000 2.103 627 D HA -0.188 4.483 4.640 0.052 0.000 0.190 627 D C 1.837 178.179 176.300 0.070 0.000 0.997 627 D CA 1.705 55.729 54.000 0.041 0.000 0.833 627 D CB -0.068 40.755 40.800 0.038 0.000 0.961 627 D HN 0.258 nan 8.370 nan 0.000 0.447 628 K N -1.922 118.551 120.400 0.122 0.000 2.325 628 K HA 0.231 4.582 4.320 0.052 0.000 0.203 628 K C -0.241 176.500 176.600 0.234 0.000 1.128 628 K CA -0.044 56.344 56.287 0.169 0.000 0.931 628 K CB 1.120 33.749 32.500 0.215 0.000 1.125 628 K HN 0.079 nan 8.250 nan 0.000 0.487 629 F N 0.483 120.469 119.950 0.059 0.000 2.635 629 F HA 0.303 4.862 4.527 0.052 0.000 0.314 629 F C -1.881 173.887 175.800 -0.053 0.000 1.119 629 F CA -1.238 56.715 58.000 -0.079 0.000 1.000 629 F CB 1.373 40.181 39.000 -0.320 0.000 1.278 629 F HN -0.110 nan 8.300 nan 0.000 0.446 630 c N 6.888 124.901 118.600 -0.979 0.000 2.301 630 c HA 0.374 4.975 4.570 0.052 0.000 0.323 630 c C 1.226 174.533 174.090 -1.304 0.000 1.265 630 c CA -0.692 55.146 56.329 -0.818 0.000 1.503 630 c CB 0.573 42.823 42.510 -0.434 0.000 2.195 630 c HN 0.968 nan 8.230 nan 0.000 0.477 631 L N 2.601 123.124 121.223 -1.168 0.000 2.141 631 L HA 0.104 4.475 4.340 0.052 0.000 0.209 631 L C 1.141 177.522 176.870 -0.815 0.000 1.094 631 L CA 2.115 56.237 54.840 -1.197 0.000 0.763 631 L CB -0.401 40.784 42.059 -1.457 0.000 0.908 631 L HN 0.662 nan 8.230 nan 0.000 0.437 632 F N -0.277 119.438 119.950 -0.391 0.000 2.730 632 F HA 0.361 4.920 4.527 0.053 0.000 0.295 632 F C 0.540 176.244 175.800 -0.160 0.000 1.143 632 F CA -0.651 57.210 58.000 -0.231 0.000 1.367 632 F CB -0.540 38.322 39.000 -0.230 0.000 0.970 632 F HN -0.182 nan 8.300 nan 0.000 0.514 633 K N 0.173 120.516 120.400 -0.094 0.000 2.375 633 K HA 0.610 4.961 4.320 0.052 0.000 0.249 633 K C 0.349 176.920 176.600 -0.049 0.000 0.942 633 K CA -0.164 56.084 56.287 -0.065 0.000 0.806 633 K CB 2.097 34.531 32.500 -0.110 0.000 1.227 633 K HN -0.009 nan 8.250 nan 0.000 0.430 634 S N -0.340 115.367 115.700 0.012 0.000 2.865 634 S HA 0.070 4.571 4.470 0.052 0.000 0.229 634 S C -0.858 173.779 174.600 0.061 0.000 0.759 634 S CA -0.611 57.616 58.200 0.046 0.000 1.142 634 S CB -0.450 62.800 63.200 0.084 0.000 1.380 634 S HN 0.676 nan 8.310 nan 0.000 0.525 635 E N 1.112 121.337 120.200 0.042 0.000 2.393 635 E HA -0.187 4.194 4.350 0.052 0.000 0.169 635 E C 0.251 176.896 176.600 0.074 0.000 1.591 635 E CA 0.639 57.068 56.400 0.047 0.000 0.661 635 E CB -2.263 27.466 29.700 0.048 0.000 1.097 635 E HN 0.703 nan 8.360 nan 0.000 0.356 636 T N -1.180 113.416 114.554 0.069 0.000 7.714 636 T HA -0.332 4.049 4.350 0.052 0.000 0.312 636 T C 0.885 175.675 174.700 0.149 0.000 1.937 636 T CA 2.281 64.438 62.100 0.095 0.000 2.886 636 T CB -0.473 68.447 68.868 0.086 0.000 2.426 636 T HN 0.484 nan 8.240 nan 0.000 1.226 637 K N 0.355 120.841 120.400 0.144 0.000 2.379 637 K HA 0.259 4.610 4.320 0.052 0.000 0.194 637 K C 0.847 177.555 176.600 0.180 0.000 1.031 637 K CA 0.531 56.920 56.287 0.171 0.000 1.037 637 K CB 0.105 32.697 32.500 0.153 0.000 0.824 637 K HN 0.665 nan 8.250 nan 0.000 0.516 638 N N 1.377 120.175 118.700 0.164 0.000 2.725 638 N HA -0.178 4.593 4.740 0.052 0.000 0.251 638 N C -1.268 174.362 175.510 0.200 0.000 1.031 638 N CA -0.029 53.132 53.050 0.184 0.000 0.720 638 N CB -1.254 37.360 38.487 0.212 0.000 0.930 638 N HN 0.144 nan 8.380 nan 0.000 0.543 639 L N 0.910 122.240 121.223 0.178 0.000 2.281 639 L HA 0.302 4.673 4.340 0.052 0.000 0.285 639 L C 1.612 178.575 176.870 0.157 0.000 1.074 639 L CA -0.423 54.517 54.840 0.167 0.000 0.817 639 L CB 0.658 42.805 42.059 0.147 0.000 1.168 639 L HN 0.334 nan 8.230 nan 0.000 0.434 640 L N 1.437 122.727 121.223 0.112 0.000 3.417 640 L HA -0.336 4.035 4.340 0.052 0.000 0.368 640 L C -0.316 176.338 176.870 -0.359 0.000 0.810 640 L CA 1.473 56.276 54.840 -0.061 0.000 3.108 640 L CB -1.091 40.916 42.059 -0.087 0.000 0.687 640 L HN 0.413 nan 8.230 nan 0.000 0.756 641 F N -0.475 119.618 119.950 0.238 0.000 2.613 641 F HA 0.470 5.027 4.527 0.050 0.000 0.314 641 F C 0.568 176.462 175.800 0.157 0.000 1.075 641 F CA -0.987 57.151 58.000 0.229 0.000 0.945 641 F CB 0.769 39.939 39.000 0.283 0.000 1.310 641 F HN -0.151 nan 8.300 nan 0.000 0.467 642 N N 1.470 120.334 118.700 0.274 0.000 2.492 642 N HA 0.007 4.778 4.740 0.052 0.000 0.260 642 N C 0.382 175.938 175.510 0.078 0.000 1.215 642 N CA 0.209 53.325 53.050 0.110 0.000 0.923 642 N CB 0.820 39.274 38.487 -0.056 0.000 1.092 642 N HN 0.581 nan 8.380 nan 0.000 0.448 643 D N 0.572 121.008 120.400 0.060 0.000 2.263 643 D HA -0.139 4.532 4.640 0.052 0.000 0.208 643 D C 1.089 177.374 176.300 -0.024 0.000 0.971 643 D CA 1.037 55.062 54.000 0.042 0.000 0.867 643 D CB -0.058 40.766 40.800 0.040 0.000 0.929 643 D HN 0.612 nan 8.370 nan 0.000 0.492 644 N N 0.132 118.784 118.700 -0.080 0.000 2.370 644 N HA -0.065 4.706 4.740 0.052 0.000 0.198 644 N C -0.302 175.103 175.510 -0.175 0.000 1.156 644 N CA 0.065 53.043 53.050 -0.120 0.000 0.839 644 N CB -0.552 37.850 38.487 -0.142 0.000 0.989 644 N HN -0.231 nan 8.380 nan 0.000 0.468 645 T N 0.804 115.214 114.554 -0.240 0.000 2.799 645 T HA -0.005 4.376 4.350 0.052 0.000 0.296 645 T C 0.944 175.353 174.700 -0.486 0.000 0.947 645 T CA -0.174 61.661 62.100 -0.442 0.000 1.141 645 T CB 1.585 69.998 68.868 -0.759 0.000 0.891 645 T HN 0.306 nan 8.240 nan 0.000 0.533 646 E N 1.219 121.210 120.200 -0.348 0.000 2.086 646 E HA 0.013 4.394 4.350 0.052 0.000 0.190 646 E C 0.796 177.252 176.600 -0.240 0.000 0.975 646 E CA 0.560 56.828 56.400 -0.220 0.000 0.813 646 E CB 0.311 29.931 29.700 -0.132 0.000 0.768 646 E HN 0.875 nan 8.360 nan 0.000 0.457 647 c N -2.085 116.316 118.600 -0.331 0.000 3.295 647 c HA 0.558 5.159 4.570 0.052 0.000 0.341 647 c C -1.165 172.781 174.090 -0.240 0.000 1.418 647 c CA -1.418 54.783 56.329 -0.214 0.000 1.240 647 c CB 0.130 42.615 42.510 -0.042 0.000 1.562 647 c HN 0.118 nan 8.230 nan 0.000 0.457 648 L N 2.274 123.455 121.223 -0.069 0.000 2.275 648 L HA 0.677 5.048 4.340 0.052 0.000 0.288 648 L C 0.677 177.572 176.870 0.042 0.000 1.046 648 L CA -0.061 54.785 54.840 0.009 0.000 0.805 648 L CB 1.223 43.344 42.059 0.104 0.000 1.193 648 L HN 1.018 nan 8.230 nan 0.000 0.426 649 A N 4.035 126.884 122.820 0.049 0.000 2.325 649 A HA 0.590 4.941 4.320 0.052 0.000 0.333 649 A C -0.379 177.247 177.584 0.069 0.000 1.155 649 A CA -0.776 51.291 52.037 0.050 0.000 0.814 649 A CB 0.803 19.826 19.000 0.038 0.000 1.206 649 A HN 0.698 nan 8.150 nan 0.000 0.482 650 K N 1.191 121.626 120.400 0.058 0.000 2.319 650 K HA 0.261 4.612 4.320 0.052 0.000 0.265 650 K C 0.431 177.070 176.600 0.066 0.000 1.000 650 K CA -0.223 56.100 56.287 0.061 0.000 0.943 650 K CB 0.622 33.151 32.500 0.049 0.000 0.950 650 K HN 0.627 nan 8.250 nan 0.000 0.485 651 L N 1.020 122.286 121.223 0.072 0.000 2.056 651 L HA 0.106 4.477 4.340 0.052 0.000 0.202 651 L C 0.796 177.713 176.870 0.078 0.000 1.086 651 L CA 0.768 55.666 54.840 0.096 0.000 0.758 651 L CB -0.412 41.709 42.059 0.103 0.000 0.912 651 L HN 1.008 nan 8.230 nan 0.000 0.446 652 G N -1.098 107.739 108.800 0.063 0.000 3.172 652 G HA2 0.163 4.154 3.960 0.052 0.000 0.686 652 G HA3 0.163 4.154 3.960 0.052 0.000 0.686 652 G C 0.541 175.471 174.900 0.051 0.000 1.009 652 G CA -0.270 44.858 45.100 0.046 0.000 0.787 652 G HN 0.852 nan 8.290 nan 0.000 0.559 653 G N 1.647 110.472 108.800 0.041 0.000 2.159 653 G HA2 -0.132 3.859 3.960 0.052 0.000 0.256 653 G HA3 -0.132 3.859 3.960 0.052 0.000 0.256 653 G C 0.710 175.640 174.900 0.050 0.000 0.977 653 G CA 0.758 45.883 45.100 0.041 0.000 0.652 653 G HN 2.049 nan 8.290 nan 0.000 0.531 654 R N -0.344 120.189 120.500 0.054 0.000 2.828 654 R HA -0.164 4.207 4.340 0.052 0.000 0.233 654 R C -1.727 174.613 176.300 0.066 0.000 0.821 654 R CA 0.830 56.964 56.100 0.057 0.000 0.563 654 R CB -1.034 29.294 30.300 0.047 0.000 1.117 654 R HN 0.560 nan 8.270 nan 0.000 0.508 655 P HA 0.014 nan 4.420 nan 0.000 0.271 655 P C 0.257 177.618 177.300 0.102 0.000 1.218 655 P CA -0.139 63.023 63.100 0.102 0.000 0.780 655 P CB 0.861 32.662 31.700 0.168 0.000 0.901 656 T N -0.433 114.168 114.554 0.077 0.000 2.754 656 T HA 0.072 4.453 4.350 0.052 0.000 0.286 656 T C 1.358 176.130 174.700 0.120 0.000 0.997 656 T CA -0.178 61.971 62.100 0.081 0.000 0.982 656 T CB -0.061 68.811 68.868 0.007 0.000 1.027 656 T HN 0.529 nan 8.240 nan 0.000 0.529 657 Y N -0.352 120.005 120.300 0.096 0.000 2.274 657 Y HA 0.033 4.614 4.550 0.051 0.000 0.290 657 Y C 2.207 178.216 175.900 0.181 0.000 1.145 657 Y CA 1.379 59.564 58.100 0.142 0.000 1.203 657 Y CB -0.737 37.773 38.460 0.084 0.000 0.984 657 Y HN 0.743 nan 8.280 nan 0.000 0.533 658 E N 0.576 120.348 120.200 -0.715 0.000 2.072 658 E HA -0.164 4.217 4.350 0.052 0.000 0.191 658 E C 1.981 178.502 176.600 -0.132 0.000 0.985 658 E CA 1.451 57.537 56.400 -0.523 0.000 0.801 658 E CB -0.066 29.283 29.700 -0.585 0.000 0.750 658 E HN 0.699 nan 8.360 nan 0.000 0.452 659 E N -0.450 119.717 120.200 -0.056 0.000 2.216 659 E HA -0.160 4.221 4.350 0.052 0.000 0.192 659 E C 1.611 178.253 176.600 0.071 0.000 0.988 659 E CA 0.461 56.868 56.400 0.012 0.000 0.834 659 E CB 0.002 29.720 29.700 0.030 0.000 0.772 659 E HN 0.290 nan 8.360 nan 0.000 0.479 660 Y N 1.227 121.549 120.300 0.037 0.000 2.184 660 Y HA -0.108 4.474 4.550 0.053 0.000 0.290 660 Y C 1.831 177.797 175.900 0.109 0.000 1.129 660 Y CA 1.252 59.402 58.100 0.083 0.000 1.144 660 Y CB -0.055 38.479 38.460 0.123 0.000 0.995 660 Y HN -0.081 nan 8.280 nan 0.000 0.513 661 L N -0.150 121.150 121.223 0.128 0.000 2.156 661 L HA 0.110 4.481 4.340 0.052 0.000 0.208 661 L C 1.034 177.949 176.870 0.076 0.000 1.095 661 L CA 0.750 55.680 54.840 0.150 0.000 0.770 661 L CB -1.062 41.206 42.059 0.348 0.000 0.914 661 L HN 0.467 nan 8.230 nan 0.000 0.439 662 G N -0.955 107.863 108.800 0.030 0.000 2.785 662 G HA2 -0.199 3.792 3.960 0.052 0.000 0.686 662 G HA3 -0.199 3.792 3.960 0.052 0.000 0.686 662 G C 0.318 175.240 174.900 0.037 0.000 1.155 662 G CA -0.283 44.823 45.100 0.011 0.000 0.760 662 G HN 0.005 nan 8.290 nan 0.000 0.624 663 T N 0.935 115.496 114.554 0.011 0.000 2.720 663 T HA -0.159 4.222 4.350 0.052 0.000 0.268 663 T C 2.200 176.915 174.700 0.024 0.000 1.037 663 T CA 2.365 64.471 62.100 0.010 0.000 1.144 663 T CB -0.227 68.640 68.868 -0.002 0.000 0.864 663 T HN 0.994 nan 8.240 nan 0.000 0.444 664 E N 0.206 120.424 120.200 0.030 0.000 2.130 664 E HA -0.254 4.127 4.350 0.052 0.000 0.196 664 E C 2.004 178.660 176.600 0.093 0.000 0.998 664 E CA 1.298 57.721 56.400 0.039 0.000 0.806 664 E CB -0.432 29.279 29.700 0.017 0.000 0.738 664 E HN 0.597 nan 8.360 nan 0.000 0.459 665 Y N 0.375 120.650 120.300 -0.041 0.000 2.314 665 Y HA 0.049 4.631 4.550 0.054 0.000 0.294 665 Y C 2.063 177.942 175.900 -0.036 0.000 1.119 665 Y CA 0.808 58.881 58.100 -0.045 0.000 1.179 665 Y CB -0.213 38.220 38.460 -0.046 0.000 1.025 665 Y HN -0.022 nan 8.280 nan 0.000 0.541 666 V N 0.254 120.125 119.914 -0.073 0.000 2.407 666 V HA -0.305 3.846 4.120 0.052 0.000 0.248 666 V C 2.510 178.538 176.094 -0.109 0.000 1.055 666 V CA 2.540 64.780 62.300 -0.099 0.000 1.049 666 V CB -1.308 30.548 31.823 0.055 0.000 0.662 666 V HN 0.651 nan 8.190 nan 0.000 0.455 667 T N -1.413 113.108 114.554 -0.056 0.000 2.857 667 T HA -0.064 4.317 4.350 0.052 0.000 0.266 667 T C 1.963 176.614 174.700 -0.082 0.000 1.048 667 T CA 1.269 63.343 62.100 -0.044 0.000 1.139 667 T CB -0.406 68.453 68.868 -0.015 0.000 0.874 667 T HN 0.437 nan 8.240 nan 0.000 0.455 668 A N 1.972 124.737 122.820 -0.092 0.000 1.865 668 A HA 0.040 4.391 4.320 0.052 0.000 0.217 668 A C 2.399 179.871 177.584 -0.187 0.000 1.191 668 A CA 1.671 53.652 52.037 -0.094 0.000 0.623 668 A CB -0.950 18.045 19.000 -0.009 0.000 0.826 668 A HN 0.594 nan 8.150 nan 0.000 0.444 669 I N -0.281 120.068 120.570 -0.370 0.000 2.179 669 I HA -0.288 3.913 4.170 0.052 0.000 0.242 669 I C 3.012 178.914 176.117 -0.360 0.000 1.088 669 I CA 1.065 62.064 61.300 -0.503 0.000 1.357 669 I CB -0.485 36.902 38.000 -1.020 0.000 1.051 669 I HN 0.366 nan 8.210 nan 0.000 0.409 670 A N 1.155 123.812 122.820 -0.272 0.000 1.892 670 A HA -0.262 4.089 4.320 0.052 0.000 0.218 670 A C 2.139 179.694 177.584 -0.047 0.000 1.188 670 A CA 2.201 54.191 52.037 -0.078 0.000 0.631 670 A CB -0.852 18.156 19.000 0.013 0.000 0.822 670 A HN 0.454 nan 8.150 nan 0.000 0.447 671 N N -0.428 118.238 118.700 -0.057 0.000 2.120 671 N HA -0.150 4.620 4.740 0.052 0.000 0.188 671 N C 1.674 177.169 175.510 -0.026 0.000 1.024 671 N CA 1.667 54.698 53.050 -0.032 0.000 0.852 671 N CB -0.462 38.005 38.487 -0.033 0.000 1.003 671 N HN 0.443 nan 8.380 nan 0.000 0.424 672 L N 2.118 123.307 121.223 -0.057 0.000 2.093 672 L HA -0.063 4.308 4.340 0.052 0.000 0.208 672 L C 1.802 178.684 176.870 0.020 0.000 1.085 672 L CA 1.668 56.485 54.840 -0.039 0.000 0.755 672 L CB -0.357 41.637 42.059 -0.107 0.000 0.904 672 L HN -0.090 nan 8.230 nan 0.000 0.435 673 K N 0.168 120.564 120.400 -0.006 0.000 2.280 673 K HA -0.145 4.206 4.320 0.052 0.000 0.202 673 K C 1.901 178.540 176.600 0.064 0.000 1.047 673 K CA 1.002 57.313 56.287 0.040 0.000 0.942 673 K CB -0.235 32.282 32.500 0.028 0.000 0.739 673 K HN 0.469 nan 8.250 nan 0.000 0.457 674 K N 0.086 120.515 120.400 0.048 0.000 2.360 674 K HA -0.069 4.282 4.320 0.052 0.000 0.201 674 K C 2.086 178.723 176.600 0.062 0.000 1.046 674 K CA 0.658 56.973 56.287 0.047 0.000 0.945 674 K CB -0.089 32.430 32.500 0.031 0.000 0.750 674 K HN 0.089 nan 8.250 nan 0.000 0.464 675 c N 0.374 119.034 118.600 0.101 0.000 2.500 675 c HA 0.008 4.609 4.570 0.052 0.000 0.279 675 c C 1.651 175.810 174.090 0.115 0.000 1.288 675 c CA 0.399 56.802 56.329 0.123 0.000 1.710 675 c CB -0.278 42.376 42.510 0.240 0.000 2.052 675 c HN 0.490 nan 8.230 nan 0.000 0.488 682 E N 0.306 120.517 120.200 0.019 0.000 2.829 682 E HA 0.653 5.034 4.350 0.052 0.000 0.350 682 E C -1.153 175.443 176.600 -0.006 0.000 1.119 682 E CA 0.416 56.822 56.400 0.010 0.000 0.764 682 E CB 0.768 30.479 29.700 0.019 0.000 1.576 682 E HN 0.302 nan 8.360 nan 0.000 0.379 683 A N 1.363 124.166 122.820 -0.027 0.000 2.581 683 A HA 0.313 4.664 4.320 0.052 0.000 0.294 683 A C -1.199 176.346 177.584 -0.065 0.000 1.035 683 A CA -0.717 51.300 52.037 -0.034 0.000 0.684 683 A CB 0.829 19.816 19.000 -0.023 0.000 1.282 683 A HN 0.475 nan 8.150 nan 0.000 0.417 684 c N 1.854 120.421 118.600 -0.055 0.000 2.629 684 c HA 0.525 5.126 4.570 0.052 0.000 0.410 684 c C 1.680 175.707 174.090 -0.105 0.000 1.339 684 c CA 0.460 56.750 56.329 -0.065 0.000 1.810 684 c CB -0.447 42.066 42.510 0.005 0.000 2.549 684 c HN 1.702 nan 8.230 nan 0.000 0.589 685 A N 5.046 127.717 122.820 -0.250 0.000 2.252 685 A HA 0.290 4.641 4.320 0.052 0.000 0.207 685 A C 0.348 177.643 177.584 -0.481 0.000 1.194 685 A CA 0.485 52.303 52.037 -0.365 0.000 0.809 685 A CB -0.328 18.408 19.000 -0.440 0.000 0.814 685 A HN 0.770 nan 8.150 nan 0.000 0.482 686 F N 0.000 119.934 119.950 -0.026 0.000 2.286 686 F HA 0.000 4.558 4.527 0.051 0.000 0.279 686 F CA 0.000 57.984 58.000 -0.027 0.000 1.383 686 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574