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 2r9j_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 0.000 175.875 175.900 -0.041 0.000 1.272 342 Y CA 0.000 57.959 58.100 -0.235 0.000 1.940 342 Y CB 0.000 38.112 38.460 -0.580 0.000 1.050 343 T N 3.001 117.956 114.554 0.669 0.000 2.559 343 T HA 0.022 4.400 4.350 0.047 0.000 0.211 343 T C 0.034 174.924 174.700 0.317 0.000 1.129 343 T CA 1.213 63.673 62.100 0.600 0.000 3.729 343 T CB -0.855 68.169 68.868 0.260 0.000 0.699 343 T HN 0.173 nan 8.240 nan 0.000 0.253 344 R N 1.250 121.995 120.500 0.408 0.000 2.792 344 R HA 0.384 4.752 4.340 0.047 0.000 0.285 344 R C -1.618 174.820 176.300 0.230 0.000 1.207 344 R CA -0.401 55.821 56.100 0.203 0.000 1.091 344 R CB 1.131 31.502 30.300 0.118 0.000 1.263 344 R HN 0.205 nan 8.270 nan 0.000 0.403 345 V N 4.242 124.242 119.914 0.142 0.000 2.435 345 V HA 0.493 4.641 4.120 0.047 0.000 0.290 345 V C -0.379 175.770 176.094 0.092 0.000 1.030 345 V CA -0.763 61.626 62.300 0.148 0.000 0.881 345 V CB 2.077 34.006 31.823 0.177 0.000 0.983 345 V HN 0.448 nan 8.190 nan 0.000 0.445 346 V N 5.167 125.134 119.914 0.089 0.000 2.333 346 V HA 0.286 4.434 4.120 0.047 0.000 0.274 346 V C -0.114 176.030 176.094 0.083 0.000 1.028 346 V CA -0.607 61.728 62.300 0.059 0.000 0.851 346 V CB 1.176 33.008 31.823 0.015 0.000 1.000 346 V HN 0.824 nan 8.190 nan 0.000 0.456 347 W N 4.776 126.038 121.300 -0.064 0.000 2.261 347 W HA 0.352 5.039 4.660 0.045 0.000 0.323 347 W C -0.186 176.331 176.519 -0.004 0.000 1.243 347 W CA -0.482 56.861 57.345 -0.003 0.000 1.210 347 W CB 1.666 31.146 29.460 0.033 0.000 1.149 347 W HN 0.540 nan 8.180 nan 0.000 0.562 348 c N 5.551 123.992 118.600 -0.264 0.000 2.255 348 c HA 0.706 5.304 4.570 0.047 0.000 0.326 348 c C 0.333 174.437 174.090 0.024 0.000 1.258 348 c CA -0.321 55.938 56.329 -0.117 0.000 1.676 348 c CB -0.882 41.500 42.510 -0.213 0.000 2.314 348 c HN 0.564 nan 8.230 nan 0.000 0.509 349 A N 5.076 127.961 122.820 0.108 0.000 2.301 349 A HA 0.678 5.026 4.320 0.047 0.000 0.312 349 A C -0.533 177.072 177.584 0.034 0.000 1.182 349 A CA -0.322 51.799 52.037 0.139 0.000 0.826 349 A CB 0.781 19.879 19.000 0.163 0.000 1.134 349 A HN 0.788 nan 8.150 nan 0.000 0.501 350 V N 2.784 122.710 119.914 0.020 0.000 2.288 350 V HA 0.621 4.769 4.120 0.047 0.000 0.266 350 V C 0.794 176.860 176.094 -0.047 0.000 1.048 350 V CA 0.918 63.192 62.300 -0.043 0.000 0.842 350 V CB -0.429 31.351 31.823 -0.073 0.000 1.064 350 V HN 1.902 nan 8.190 nan 0.000 0.472 351 G N 7.103 115.872 108.800 -0.051 0.000 2.663 351 G HA2 -0.076 3.912 3.960 0.047 0.000 0.686 351 G HA3 -0.076 3.912 3.960 0.047 0.000 0.686 351 G C -1.769 173.123 174.900 -0.014 0.000 1.288 351 G CA -0.233 44.836 45.100 -0.052 0.000 0.836 351 G HN 0.449 nan 8.290 nan 0.000 0.584 352 P HA -0.047 nan 4.420 nan 0.000 0.220 352 P C 1.166 178.481 177.300 0.026 0.000 1.148 352 P CA 1.695 64.798 63.100 0.005 0.000 0.803 352 P CB 0.159 31.858 31.700 -0.002 0.000 0.782 353 E N 0.299 120.517 120.200 0.031 0.000 2.112 353 E HA -0.099 4.278 4.350 0.047 0.000 0.190 353 E C 2.052 178.699 176.600 0.079 0.000 0.979 353 E CA 0.713 57.146 56.400 0.055 0.000 0.814 353 E CB -0.151 29.586 29.700 0.061 0.000 0.762 353 E HN 0.438 nan 8.360 nan 0.000 0.460 354 E N 1.064 121.314 120.200 0.082 0.000 2.107 354 E HA -0.188 4.189 4.350 0.047 0.000 0.191 354 E C 2.156 178.829 176.600 0.121 0.000 0.982 354 E CA 0.497 56.968 56.400 0.118 0.000 0.809 354 E CB -0.008 29.767 29.700 0.124 0.000 0.756 354 E HN 0.219 nan 8.360 nan 0.000 0.459 355 Q N 1.583 121.433 119.800 0.084 0.000 2.096 355 Q HA -0.266 4.102 4.340 0.047 0.000 0.204 355 Q C 2.113 178.157 176.000 0.074 0.000 0.982 355 Q CA 1.922 57.770 55.803 0.074 0.000 0.850 355 Q CB 0.005 28.767 28.738 0.040 0.000 0.901 355 Q HN -0.015 nan 8.270 nan 0.000 0.422 356 K N 0.634 121.075 120.400 0.068 0.000 2.097 356 K HA -0.173 4.175 4.320 0.047 0.000 0.205 356 K C 2.031 178.686 176.600 0.093 0.000 1.050 356 K CA 1.609 57.935 56.287 0.065 0.000 0.938 356 K CB -0.094 32.440 32.500 0.057 0.000 0.718 356 K HN 0.077 nan 8.250 nan 0.000 0.442 357 K N -0.048 120.430 120.400 0.130 0.000 2.097 357 K HA -0.141 4.207 4.320 0.047 0.000 0.205 357 K C 2.148 178.887 176.600 0.233 0.000 1.050 357 K CA 1.398 57.801 56.287 0.193 0.000 0.938 357 K CB -0.344 32.274 32.500 0.197 0.000 0.718 357 K HN 0.334 nan 8.250 nan 0.000 0.442 358 c N 1.315 120.041 118.600 0.209 0.000 2.462 358 c HA -0.062 4.536 4.570 0.047 0.000 0.278 358 c C 2.620 176.757 174.090 0.078 0.000 1.253 358 c CA 1.101 57.565 56.329 0.225 0.000 1.713 358 c CB -0.733 41.901 42.510 0.208 0.000 2.049 358 c HN 0.573 nan 8.230 nan 0.000 0.477 359 Q N -0.274 119.548 119.800 0.036 0.000 2.152 359 Q HA -0.292 4.076 4.340 0.047 0.000 0.206 359 Q C 2.328 178.277 176.000 -0.086 0.000 0.985 359 Q CA 2.134 57.920 55.803 -0.028 0.000 0.863 359 Q CB -0.200 28.532 28.738 -0.011 0.000 0.904 359 Q HN 0.741 nan 8.270 nan 0.000 0.422 360 Q N -0.845 118.910 119.800 -0.075 0.000 2.020 360 Q HA -0.204 4.164 4.340 0.047 0.000 0.202 360 Q C 1.715 177.401 176.000 -0.523 0.000 0.982 360 Q CA 1.429 57.111 55.803 -0.202 0.000 0.838 360 Q CB -0.261 28.438 28.738 -0.064 0.000 0.899 360 Q HN 0.498 nan 8.270 nan 0.000 0.423 361 W N 0.655 121.449 121.300 -0.842 0.000 2.363 361 W HA -0.161 4.528 4.660 0.047 0.000 0.296 361 W C 2.368 178.496 176.519 -0.651 0.000 1.212 361 W CA 1.546 58.195 57.345 -1.160 0.000 1.260 361 W CB -0.838 28.305 29.460 -0.528 0.000 1.131 361 W HN 0.038 nan 8.180 nan 0.000 0.530 362 S N -0.186 115.284 115.700 -0.384 0.000 2.368 362 S HA -0.297 4.201 4.470 0.047 0.000 0.225 362 S C 1.972 176.417 174.600 -0.260 0.000 1.030 362 S CA 1.926 59.903 58.200 -0.373 0.000 0.999 362 S CB -0.520 62.535 63.200 -0.242 0.000 0.844 362 S HN 0.556 nan 8.310 nan 0.000 0.459 363 Q N -0.019 119.643 119.800 -0.231 0.000 1.990 363 Q HA -0.093 4.275 4.340 0.047 0.000 0.200 363 Q C 2.217 178.127 176.000 -0.150 0.000 0.980 363 Q CA 1.485 57.190 55.803 -0.163 0.000 0.832 363 Q CB -0.223 28.425 28.738 -0.149 0.000 0.897 363 Q HN 0.439 nan 8.270 nan 0.000 0.427 364 Q N -0.078 119.576 119.800 -0.243 0.000 2.443 364 Q HA -0.102 4.266 4.340 0.047 0.000 0.213 364 Q C 1.766 177.805 176.000 0.065 0.000 0.982 364 Q CA 1.463 57.180 55.803 -0.143 0.000 0.894 364 Q CB 0.049 28.549 28.738 -0.396 0.000 0.947 364 Q HN 0.467 nan 8.270 nan 0.000 0.480 365 S N -2.153 113.535 115.700 -0.019 0.000 2.540 365 S HA 0.295 4.793 4.470 0.047 0.000 0.218 365 S C 1.258 175.883 174.600 0.042 0.000 0.977 365 S CA 0.345 58.607 58.200 0.104 0.000 0.918 365 S CB 0.512 63.704 63.200 -0.015 0.000 0.806 365 S HN 0.365 nan 8.310 nan 0.000 0.496 366 G N 2.115 110.914 108.800 -0.002 0.000 2.198 366 G HA2 -0.286 3.702 3.960 0.047 0.000 0.260 366 G HA3 -0.286 3.702 3.960 0.047 0.000 0.260 366 G C 0.353 175.240 174.900 -0.021 0.000 1.025 366 G CA 0.157 45.256 45.100 -0.002 0.000 0.769 366 G HN 0.614 nan 8.290 nan 0.000 0.507 367 Q N -2.351 117.410 119.800 -0.065 0.000 2.493 367 Q HA -0.190 4.178 4.340 0.047 0.000 0.260 367 Q C 1.148 177.109 176.000 -0.064 0.000 0.905 367 Q CA 1.210 56.965 55.803 -0.080 0.000 1.140 367 Q CB -1.981 26.728 28.738 -0.048 0.000 1.435 367 Q HN 0.659 nan 8.270 nan 0.000 0.581 368 N N 0.152 118.822 118.700 -0.051 0.000 2.453 368 N HA -0.006 4.762 4.740 0.047 0.000 0.183 368 N C 0.403 175.872 175.510 -0.069 0.000 1.041 368 N CA 0.716 53.762 53.050 -0.008 0.000 0.900 368 N CB 0.483 39.010 38.487 0.066 0.000 0.961 368 N HN 0.108 nan 8.380 nan 0.000 0.443 369 V N 0.384 120.171 119.914 -0.211 0.000 2.686 369 V HA 0.344 4.492 4.120 0.047 0.000 0.306 369 V C -0.127 175.786 176.094 -0.301 0.000 1.065 369 V CA -0.684 61.419 62.300 -0.328 0.000 0.894 369 V CB 2.057 33.383 31.823 -0.829 0.000 1.004 369 V HN 0.147 nan 8.190 nan 0.000 0.424 370 T N 0.822 115.276 114.554 -0.168 0.000 2.907 370 T HA 0.698 5.076 4.350 0.047 0.000 0.290 370 T C -0.501 174.168 174.700 -0.052 0.000 1.066 370 T CA -0.703 61.328 62.100 -0.115 0.000 1.012 370 T CB 1.746 70.576 68.868 -0.063 0.000 1.184 370 T HN 0.633 nan 8.240 nan 0.000 0.522 371 c N 1.178 119.762 118.600 -0.026 0.000 2.411 371 c HA 0.974 5.571 4.570 0.047 0.000 0.330 371 c C 0.544 174.644 174.090 0.017 0.000 1.224 371 c CA -0.706 55.640 56.329 0.029 0.000 1.770 371 c CB 0.351 42.886 42.510 0.040 0.000 2.297 371 c HN 1.219 nan 8.230 nan 0.000 0.507 372 A N 1.929 124.764 122.820 0.026 0.000 2.374 372 A HA 0.937 5.285 4.320 0.047 0.000 0.317 372 A C -0.449 177.136 177.584 0.001 0.000 1.094 372 A CA -0.255 51.778 52.037 -0.006 0.000 0.765 372 A CB 1.198 20.180 19.000 -0.030 0.000 1.268 372 A HN 0.822 nan 8.150 nan 0.000 0.438 373 T N 0.408 114.953 114.554 -0.016 0.000 2.900 373 T HA 0.792 5.170 4.350 0.047 0.000 0.295 373 T C -0.417 174.258 174.700 -0.043 0.000 1.044 373 T CA 0.183 62.273 62.100 -0.017 0.000 0.995 373 T CB 1.769 70.634 68.868 -0.005 0.000 1.072 373 T HN 1.637 nan 8.240 nan 0.000 0.473 374 A N 0.781 123.568 122.820 -0.055 0.000 2.594 374 A HA 0.748 5.096 4.320 0.047 0.000 0.291 374 A C 0.776 178.313 177.584 -0.078 0.000 1.105 374 A CA -0.649 51.343 52.037 -0.074 0.000 0.694 374 A CB 1.156 20.096 19.000 -0.101 0.000 1.291 374 A HN 0.640 nan 8.150 nan 0.000 0.410 375 S N -0.314 115.337 115.700 -0.082 0.000 2.470 375 S HA 0.121 4.619 4.470 0.047 0.000 0.225 375 S C 0.922 175.454 174.600 -0.114 0.000 1.006 375 S CA 1.363 59.510 58.200 -0.089 0.000 0.934 375 S CB -0.203 62.954 63.200 -0.072 0.000 0.778 375 S HN 1.303 nan 8.310 nan 0.000 0.517 376 T N -2.666 111.817 114.554 -0.118 0.000 2.865 376 T HA 0.370 4.748 4.350 0.047 0.000 0.294 376 T C 0.757 175.347 174.700 -0.182 0.000 1.119 376 T CA -0.561 61.458 62.100 -0.135 0.000 1.007 376 T CB 1.327 70.142 68.868 -0.089 0.000 1.225 376 T HN -0.191 nan 8.240 nan 0.000 0.515 377 T N 0.867 115.264 114.554 -0.262 0.000 2.821 377 T HA -0.059 4.319 4.350 0.047 0.000 0.267 377 T C 1.326 175.829 174.700 -0.329 0.000 1.046 377 T CA 1.463 63.314 62.100 -0.415 0.000 1.139 377 T CB -0.525 67.767 68.868 -0.960 0.000 0.871 377 T HN 0.667 nan 8.240 nan 0.000 0.454 378 D N 1.317 121.589 120.400 -0.213 0.000 2.144 378 D HA -0.090 4.578 4.640 0.047 0.000 0.199 378 D C 1.913 178.049 176.300 -0.274 0.000 0.984 378 D CA 0.959 54.895 54.000 -0.108 0.000 0.834 378 D CB -0.302 40.565 40.800 0.111 0.000 0.955 378 D HN 0.294 nan 8.370 nan 0.000 0.465 379 D N -0.477 119.793 120.400 -0.216 0.000 2.149 379 D HA -0.067 4.601 4.640 0.047 0.000 0.201 379 D C 2.056 178.216 176.300 -0.234 0.000 0.972 379 D CA 0.349 54.211 54.000 -0.230 0.000 0.835 379 D CB -0.334 40.375 40.800 -0.152 0.000 0.966 379 D HN 0.176 nan 8.370 nan 0.000 0.476 380 c N 0.430 118.900 118.600 -0.217 0.000 2.435 380 c HA -0.002 4.595 4.570 0.047 0.000 0.279 380 c C 2.772 176.723 174.090 -0.231 0.000 1.321 380 c CA 0.002 56.207 56.329 -0.206 0.000 1.752 380 c CB -0.881 41.509 42.510 -0.199 0.000 1.959 380 c HN 0.327 nan 8.230 nan 0.000 0.500 381 I N -0.329 120.085 120.570 -0.261 0.000 2.315 381 I HA -0.139 4.059 4.170 0.047 0.000 0.248 381 I C 2.386 178.324 176.117 -0.298 0.000 1.117 381 I CA 1.215 62.365 61.300 -0.250 0.000 1.404 381 I CB -0.422 37.455 38.000 -0.205 0.000 1.071 381 I HN 0.116 nan 8.210 nan 0.000 0.419 382 V N 1.115 120.781 119.914 -0.413 0.000 2.358 382 V HA -0.250 3.898 4.120 0.047 0.000 0.246 382 V C 2.400 178.353 176.094 -0.235 0.000 1.047 382 V CA 1.529 63.592 62.300 -0.396 0.000 1.035 382 V CB -0.357 31.181 31.823 -0.475 0.000 0.658 382 V HN 0.354 nan 8.190 nan 0.000 0.452 383 L N -0.512 120.588 121.223 -0.205 0.000 2.012 383 L HA -0.181 4.186 4.340 0.047 0.000 0.210 383 L C 2.487 179.277 176.870 -0.134 0.000 1.073 383 L CA 1.359 56.109 54.840 -0.150 0.000 0.748 383 L CB -0.692 41.286 42.059 -0.136 0.000 0.891 383 L HN 0.211 nan 8.230 nan 0.000 0.431 384 V N 0.014 119.837 119.914 -0.152 0.000 2.332 384 V HA -0.311 3.837 4.120 0.047 0.000 0.248 384 V C 2.408 178.438 176.094 -0.105 0.000 1.055 384 V CA 1.674 63.895 62.300 -0.132 0.000 1.038 384 V CB -0.406 31.324 31.823 -0.154 0.000 0.651 384 V HN 0.352 nan 8.190 nan 0.000 0.450 385 L N -0.537 120.617 121.223 -0.116 0.000 2.046 385 L HA -0.178 4.190 4.340 0.047 0.000 0.208 385 L C 2.619 179.445 176.870 -0.072 0.000 1.077 385 L CA 1.630 56.417 54.840 -0.088 0.000 0.747 385 L CB -0.485 41.517 42.059 -0.096 0.000 0.896 385 L HN 0.284 nan 8.230 nan 0.000 0.432 386 K N -0.409 119.940 120.400 -0.084 0.000 2.283 386 K HA -0.061 4.287 4.320 0.047 0.000 0.202 386 K C 1.336 177.904 176.600 -0.053 0.000 1.048 386 K CA 0.849 57.096 56.287 -0.066 0.000 0.948 386 K CB -0.060 32.396 32.500 -0.074 0.000 0.742 386 K HN 0.510 nan 8.250 nan 0.000 0.458 387 G N 1.396 110.161 108.800 -0.057 0.000 2.175 387 G HA2 -0.270 3.718 3.960 0.047 0.000 0.244 387 G HA3 -0.270 3.718 3.960 0.047 0.000 0.244 387 G C 0.496 175.370 174.900 -0.043 0.000 0.982 387 G CA 0.388 45.462 45.100 -0.043 0.000 0.641 387 G HN 0.424 nan 8.290 nan 0.000 0.527 388 E N 0.038 120.204 120.200 -0.055 0.000 2.427 388 E HA 0.427 4.805 4.350 0.047 0.000 0.196 388 E C 1.236 177.803 176.600 -0.055 0.000 1.028 388 E CA 0.779 57.148 56.400 -0.052 0.000 0.864 388 E CB 0.222 29.887 29.700 -0.058 0.000 0.813 388 E HN 0.897 nan 8.360 nan 0.000 0.514 389 A N 0.133 122.911 122.820 -0.070 0.000 2.556 389 A HA 0.339 4.687 4.320 0.047 0.000 0.294 389 A C -0.568 176.963 177.584 -0.088 0.000 1.091 389 A CA -0.755 51.233 52.037 -0.081 0.000 0.704 389 A CB 1.468 20.396 19.000 -0.119 0.000 1.300 389 A HN -0.128 nan 8.150 nan 0.000 0.406 390 D N -0.214 120.131 120.400 -0.092 0.000 2.394 390 D HA 0.439 5.107 4.640 0.047 0.000 0.226 390 D C 0.690 176.884 176.300 -0.176 0.000 0.990 390 D CA 1.696 55.649 54.000 -0.078 0.000 0.902 390 D CB 0.871 41.682 40.800 0.019 0.000 1.038 390 D HN 0.870 nan 8.370 nan 0.000 0.499 391 A N 0.100 122.693 122.820 -0.379 0.000 2.564 391 A HA 0.717 5.065 4.320 0.047 0.000 0.291 391 A C -1.827 175.054 177.584 -1.172 0.000 1.102 391 A CA -0.723 50.944 52.037 -0.617 0.000 0.660 391 A CB 1.191 19.874 19.000 -0.529 0.000 1.283 391 A HN 0.154 nan 8.150 nan 0.000 0.430 392 L N -1.776 118.851 121.223 -0.995 0.000 2.866 392 L HA 0.702 5.070 4.340 0.047 0.000 0.262 392 L C -1.271 175.455 176.870 -0.239 0.000 0.986 392 L CA -0.891 53.464 54.840 -0.809 0.000 0.925 392 L CB 1.756 43.531 42.059 -0.474 0.000 1.484 392 L HN 0.657 nan 8.230 nan 0.000 0.414 393 N N 1.366 120.068 118.700 0.004 0.000 2.434 393 N HA 0.718 5.486 4.740 0.047 0.000 0.272 393 N C -1.484 174.053 175.510 0.046 0.000 1.040 393 N CA -0.179 52.913 53.050 0.069 0.000 0.956 393 N CB 1.005 39.456 38.487 -0.059 0.000 1.108 393 N HN 0.704 nan 8.380 nan 0.000 0.481 394 L N 1.527 122.794 121.223 0.073 0.000 2.354 394 L HA 0.413 4.781 4.340 0.047 0.000 0.269 394 L C -0.069 176.780 176.870 -0.035 0.000 1.005 394 L CA -1.237 53.642 54.840 0.065 0.000 0.819 394 L CB 1.867 43.984 42.059 0.096 0.000 1.311 394 L HN 0.570 nan 8.230 nan 0.000 0.423 395 D N 0.915 121.178 120.400 -0.228 0.000 2.362 395 D HA 0.149 4.817 4.640 0.047 0.000 0.242 395 D C 1.323 177.634 176.300 0.018 0.000 1.132 395 D CA 0.405 54.020 54.000 -0.642 0.000 0.907 395 D CB 1.772 42.267 40.800 -0.508 0.000 1.195 395 D HN 0.615 nan 8.370 nan 0.000 0.429 396 G N 1.955 110.885 108.800 0.216 0.000 2.503 396 G HA2 -0.264 3.724 3.960 0.047 0.000 0.221 396 G HA3 -0.264 3.724 3.960 0.047 0.000 0.221 396 G C 1.391 176.527 174.900 0.392 0.000 1.131 396 G CA 0.788 46.114 45.100 0.377 0.000 0.756 396 G HN 0.635 nan 8.290 nan 0.000 0.572 397 G N -0.291 108.654 108.800 0.242 0.000 2.422 397 G HA2 -0.166 3.822 3.960 0.047 0.000 0.218 397 G HA3 -0.166 3.822 3.960 0.047 0.000 0.218 397 G C 1.561 176.536 174.900 0.125 0.000 1.146 397 G CA 0.944 46.118 45.100 0.124 0.000 0.769 397 G HN 0.463 nan 8.290 nan 0.000 0.547 398 Y N 0.280 120.670 120.300 0.151 0.000 2.420 398 Y HA 0.252 4.831 4.550 0.049 0.000 0.292 398 Y C 2.605 178.570 175.900 0.109 0.000 1.119 398 Y CA -0.383 57.782 58.100 0.109 0.000 1.229 398 Y CB -0.191 38.298 38.460 0.047 0.000 1.026 398 Y HN 0.132 nan 8.280 nan 0.000 0.554 399 I N -1.217 119.529 120.570 0.294 0.000 2.286 399 I HA -0.356 3.842 4.170 0.047 0.000 0.248 399 I C 2.220 178.435 176.117 0.164 0.000 1.115 399 I CA 1.539 62.967 61.300 0.213 0.000 1.392 399 I CB -0.419 37.751 38.000 0.284 0.000 1.065 399 I HN 0.194 nan 8.210 nan 0.000 0.418 400 Y N 1.783 122.165 120.300 0.136 0.000 2.145 400 Y HA -0.293 4.286 4.550 0.049 0.000 0.286 400 Y C 2.702 178.571 175.900 -0.053 0.000 1.145 400 Y CA 2.292 60.442 58.100 0.083 0.000 1.148 400 Y CB -0.516 37.990 38.460 0.077 0.000 0.981 400 Y HN 0.056 nan 8.280 nan 0.000 0.507 401 T N 0.752 115.381 114.554 0.126 0.000 2.643 401 T HA -0.240 4.138 4.350 0.047 0.000 0.264 401 T C 2.139 176.794 174.700 -0.074 0.000 1.045 401 T CA 1.738 63.865 62.100 0.045 0.000 1.155 401 T CB -0.999 67.994 68.868 0.209 0.000 0.863 401 T HN 0.496 nan 8.240 nan 0.000 0.420 402 A N 1.489 124.292 122.820 -0.029 0.000 1.917 402 A HA -0.029 4.319 4.320 0.047 0.000 0.219 402 A C 2.633 180.063 177.584 -0.257 0.000 1.182 402 A CA 2.147 54.132 52.037 -0.087 0.000 0.633 402 A CB -1.487 17.483 19.000 -0.049 0.000 0.819 402 A HN 0.544 nan 8.150 nan 0.000 0.448 403 G N -0.584 107.892 108.800 -0.541 0.000 2.422 403 G HA2 -0.204 3.784 3.960 0.047 0.000 0.218 403 G HA3 -0.204 3.784 3.960 0.047 0.000 0.218 403 G C 1.556 175.953 174.900 -0.840 0.000 1.146 403 G CA 0.928 45.389 45.100 -1.065 0.000 0.769 403 G HN 0.569 nan 8.290 nan 0.000 0.547 404 K N -0.342 119.661 120.400 -0.662 0.000 2.362 404 K HA -0.013 4.335 4.320 0.047 0.000 0.200 404 K C 1.526 178.020 176.600 -0.177 0.000 1.046 404 K CA 0.575 56.657 56.287 -0.341 0.000 0.952 404 K CB -0.126 32.189 32.500 -0.309 0.000 0.753 404 K HN 0.328 nan 8.250 nan 0.000 0.466 405 c N 0.435 118.940 118.600 -0.159 0.000 2.780 405 c HA 0.251 4.849 4.570 0.047 0.000 0.287 405 c C 1.420 175.470 174.090 -0.065 0.000 1.288 405 c CA 0.042 56.336 56.329 -0.060 0.000 1.713 405 c CB -0.656 41.864 42.510 0.016 0.000 1.955 405 c HN 0.737 nan 8.230 nan 0.000 0.613 406 G N 0.903 109.644 108.800 -0.098 0.000 2.176 406 G HA2 -0.209 3.779 3.960 0.047 0.000 0.253 406 G HA3 -0.209 3.779 3.960 0.047 0.000 0.253 406 G C 0.080 174.949 174.900 -0.052 0.000 0.979 406 G CA -0.179 44.889 45.100 -0.055 0.000 0.641 406 G HN 0.506 nan 8.290 nan 0.000 0.530 407 L N 0.659 121.831 121.223 -0.086 0.000 2.436 407 L HA 0.599 4.967 4.340 0.047 0.000 0.265 407 L C 1.078 177.925 176.870 -0.039 0.000 1.168 407 L CA -0.428 54.373 54.840 -0.065 0.000 0.815 407 L CB 1.292 43.301 42.059 -0.083 0.000 1.109 407 L HN 0.331 nan 8.230 nan 0.000 0.462 408 V N 0.163 120.071 119.914 -0.009 0.000 2.769 408 V HA 0.627 4.775 4.120 0.047 0.000 0.312 408 V C -2.551 173.551 176.094 0.012 0.000 1.061 408 V CA -2.272 60.047 62.300 0.032 0.000 0.931 408 V CB 1.669 33.521 31.823 0.048 0.000 1.010 408 V HN 0.555 nan 8.190 nan 0.000 0.433 409 P HA 0.267 nan 4.420 nan 0.000 0.271 409 P C 0.141 177.426 177.300 -0.026 0.000 1.216 409 P CA 0.050 63.102 63.100 -0.079 0.000 0.776 409 P CB 2.072 33.634 31.700 -0.230 0.000 0.881 410 V N 2.872 122.780 119.914 -0.009 0.000 2.948 410 V HA 0.223 4.371 4.120 0.047 0.000 0.234 410 V C 0.852 176.989 176.094 0.071 0.000 1.205 410 V CA 0.801 63.130 62.300 0.047 0.000 1.234 410 V CB 0.009 31.879 31.823 0.078 0.000 1.020 410 V HN 0.398 nan 8.190 nan 0.000 0.491 411 L N -0.556 120.721 121.223 0.090 0.000 2.424 411 L HA 0.834 5.202 4.340 0.047 0.000 0.258 411 L C -0.913 176.029 176.870 0.119 0.000 0.995 411 L CA -0.512 54.400 54.840 0.120 0.000 0.821 411 L CB 2.207 44.371 42.059 0.174 0.000 1.383 411 L HN 0.164 nan 8.230 nan 0.000 0.410 412 A N 1.087 123.986 122.820 0.132 0.000 2.356 412 A HA 0.649 4.997 4.320 0.047 0.000 0.323 412 A C -0.730 176.949 177.584 0.159 0.000 1.119 412 A CA -0.572 51.565 52.037 0.166 0.000 0.790 412 A CB 1.188 20.339 19.000 0.253 0.000 1.273 412 A HN 0.719 nan 8.150 nan 0.000 0.452 413 E N 0.658 120.968 120.200 0.184 0.000 2.398 413 E HA 0.144 4.522 4.350 0.047 0.000 0.263 413 E C -0.683 175.938 176.600 0.035 0.000 1.046 413 E CA 0.163 56.613 56.400 0.084 0.000 0.908 413 E CB 0.646 30.415 29.700 0.114 0.000 0.963 413 E HN 0.598 nan 8.360 nan 0.000 0.431 414 N N 0.977 119.637 118.700 -0.067 0.000 2.397 414 N HA 0.097 4.865 4.740 0.047 0.000 0.291 414 N C 0.348 175.787 175.510 -0.118 0.000 1.065 414 N CA -0.392 52.621 53.050 -0.061 0.000 0.884 414 N CB 1.304 39.760 38.487 -0.051 0.000 1.551 414 N HN 0.455 nan 8.380 nan 0.000 0.487 415 R N 2.636 123.079 120.500 -0.095 0.000 1.950 415 R HA 0.276 4.644 4.340 0.047 0.000 0.200 415 R C -0.607 175.638 176.300 -0.092 0.000 1.476 415 R CA 0.478 56.508 56.100 -0.116 0.000 1.145 415 R CB -0.133 30.096 30.300 -0.117 0.000 0.942 415 R HN 0.504 nan 8.270 nan 0.000 0.484 416 K N 0.318 120.674 120.400 -0.074 0.000 2.581 416 K HA 0.148 4.496 4.320 0.047 0.000 0.298 416 K C -1.802 174.766 176.600 -0.053 0.000 1.171 416 K CA -0.288 55.964 56.287 -0.057 0.000 1.106 416 K CB 0.945 33.406 32.500 -0.066 0.000 1.413 416 K HN 0.184 nan 8.250 nan 0.000 0.436 417 S N 2.011 117.699 115.700 -0.020 0.000 2.707 417 S HA 0.374 4.872 4.470 0.047 0.000 0.303 417 S C 0.941 175.532 174.600 -0.014 0.000 1.132 417 S CA 0.064 58.246 58.200 -0.030 0.000 1.046 417 S CB 1.330 64.513 63.200 -0.028 0.000 1.004 417 S HN 0.714 nan 8.310 nan 0.000 0.483 418 S N 4.537 120.212 115.700 -0.041 0.000 2.426 418 S HA -0.296 4.202 4.470 0.047 0.000 0.332 418 S C 0.878 175.464 174.600 -0.023 0.000 1.213 418 S CA 1.702 59.879 58.200 -0.039 0.000 1.436 418 S CB -0.756 62.410 63.200 -0.056 0.000 1.351 418 S HN 0.805 nan 8.310 nan 0.000 0.474 419 K N 1.822 122.196 120.400 -0.043 0.000 2.150 419 K HA 0.277 4.625 4.320 0.047 0.000 0.261 419 K C -0.738 175.812 176.600 -0.083 0.000 1.127 419 K CA 0.120 56.370 56.287 -0.062 0.000 0.989 419 K CB -0.361 32.081 32.500 -0.097 0.000 1.475 419 K HN 0.564 nan 8.250 nan 0.000 0.391 420 H N 0.329 119.380 119.070 -0.032 0.000 6.156 420 H HA -0.064 4.520 4.556 0.046 0.000 0.882 420 H C 0.231 175.543 175.328 -0.027 0.000 1.982 420 H CA -0.093 55.939 56.048 -0.027 0.000 1.433 420 H CB 0.116 29.860 29.762 -0.029 0.000 4.558 420 H HN 0.615 nan 8.280 nan 0.000 0.682 421 S N -0.738 115.027 115.700 0.108 0.000 2.499 421 S HA -0.018 4.480 4.470 0.047 0.000 0.225 421 S C 1.638 176.253 174.600 0.025 0.000 1.050 421 S CA 0.801 59.028 58.200 0.044 0.000 0.928 421 S CB 0.392 63.606 63.200 0.023 0.000 0.803 421 S HN 0.323 nan 8.310 nan 0.000 0.506 422 S N 1.711 117.429 115.700 0.030 0.000 2.412 422 S HA 0.353 4.851 4.470 0.047 0.000 0.223 422 S C 0.666 175.269 174.600 0.005 0.000 1.048 422 S CA -0.420 57.788 58.200 0.014 0.000 0.954 422 S CB -0.908 62.302 63.200 0.017 0.000 0.840 422 S HN 0.391 nan 8.310 nan 0.000 0.503 423 L N 2.828 124.056 121.223 0.007 0.000 2.605 423 L HA -0.024 4.344 4.340 0.047 0.000 0.296 423 L C 0.335 177.185 176.870 -0.034 0.000 1.255 423 L CA 0.352 55.180 54.840 -0.021 0.000 0.879 423 L CB 0.050 42.075 42.059 -0.058 0.000 1.124 423 L HN 0.235 nan 8.230 nan 0.000 0.507 424 D N 0.969 121.349 120.400 -0.035 0.000 2.344 424 D HA 0.027 4.695 4.640 0.047 0.000 0.244 424 D C 0.796 177.068 176.300 -0.047 0.000 1.134 424 D CA -0.195 53.787 54.000 -0.030 0.000 0.930 424 D CB 1.222 42.010 40.800 -0.019 0.000 1.175 424 D HN 0.640 nan 8.370 nan 0.000 0.437 425 c N 1.881 120.458 118.600 -0.038 0.000 2.432 425 c HA -0.117 4.481 4.570 0.047 0.000 0.277 425 c C 2.504 176.573 174.090 -0.036 0.000 1.249 425 c CA 0.606 56.908 56.329 -0.044 0.000 1.725 425 c CB -0.825 41.665 42.510 -0.035 0.000 2.028 425 c HN 0.570 nan 8.230 nan 0.000 0.477 426 V N 1.026 120.930 119.914 -0.016 0.000 2.720 426 V HA -0.138 4.010 4.120 0.047 0.000 0.256 426 V C 2.015 178.107 176.094 -0.003 0.000 1.082 426 V CA 1.880 64.181 62.300 0.001 0.000 1.101 426 V CB -0.521 31.312 31.823 0.016 0.000 0.693 426 V HN 0.631 nan 8.190 nan 0.000 0.479 427 L N -1.486 119.723 121.223 -0.024 0.000 2.701 427 L HA 0.243 4.611 4.340 0.047 0.000 0.238 427 L C 1.319 178.146 176.870 -0.071 0.000 1.106 427 L CA -0.132 54.691 54.840 -0.029 0.000 0.898 427 L CB 0.106 42.152 42.059 -0.022 0.000 1.188 427 L HN 0.144 nan 8.230 nan 0.000 0.508 428 R N 2.497 122.928 120.500 -0.116 0.000 2.623 428 R HA 0.151 4.519 4.340 0.047 0.000 0.271 428 R C -2.291 173.887 176.300 -0.204 0.000 1.043 428 R CA -1.274 54.679 56.100 -0.245 0.000 1.083 428 R CB 0.584 30.728 30.300 -0.261 0.000 0.974 428 R HN -0.141 nan 8.270 nan 0.000 0.436 429 P HA 0.063 nan 4.420 nan 0.000 0.272 429 P C -0.776 176.493 177.300 -0.052 0.000 1.230 429 P CA -0.262 62.783 63.100 -0.091 0.000 0.788 429 P CB 0.735 32.422 31.700 -0.022 0.000 0.949 430 T N -2.591 111.969 114.554 0.009 0.000 2.922 430 T HA 0.308 4.686 4.350 0.047 0.000 0.285 430 T C 0.667 175.378 174.700 0.018 0.000 1.005 430 T CA -0.411 61.705 62.100 0.027 0.000 1.061 430 T CB 1.114 70.027 68.868 0.075 0.000 1.007 430 T HN 0.346 nan 8.240 nan 0.000 0.502 431 E N 0.634 120.843 120.200 0.014 0.000 2.389 431 E HA 0.402 4.779 4.350 0.047 0.000 0.199 431 E C 0.968 177.534 176.600 -0.058 0.000 0.978 431 E CA 0.095 56.488 56.400 -0.012 0.000 0.912 431 E CB 0.247 29.945 29.700 -0.004 0.000 0.907 431 E HN 1.133 nan 8.360 nan 0.000 0.494 432 G N 0.997 109.773 108.800 -0.040 0.000 2.712 432 G HA2 -0.214 3.773 3.960 0.047 0.000 0.686 432 G HA3 -0.214 3.773 3.960 0.047 0.000 0.686 432 G C -0.765 174.084 174.900 -0.086 0.000 1.321 432 G CA -0.375 44.653 45.100 -0.121 0.000 0.813 432 G HN 0.199 nan 8.290 nan 0.000 0.599 433 Y N -1.220 119.017 120.300 -0.105 0.000 2.567 433 Y HA 0.831 5.406 4.550 0.042 0.000 0.333 433 Y C 0.516 176.329 175.900 -0.146 0.000 1.106 433 Y CA -1.959 56.061 58.100 -0.134 0.000 1.157 433 Y CB 1.162 39.533 38.460 -0.148 0.000 1.277 433 Y HN 0.553 nan 8.280 nan 0.000 0.490 434 L N 2.847 124.087 121.223 0.028 0.000 2.281 434 L HA 0.613 4.981 4.340 0.047 0.000 0.285 434 L C 0.054 176.982 176.870 0.097 0.000 1.074 434 L CA -1.001 53.802 54.840 -0.062 0.000 0.817 434 L CB 1.053 43.052 42.059 -0.099 0.000 1.168 434 L HN 0.900 nan 8.230 nan 0.000 0.434 435 A N 4.665 127.533 122.820 0.080 0.000 2.276 435 A HA 0.641 4.989 4.320 0.047 0.000 0.300 435 A C -0.137 177.558 177.584 0.184 0.000 1.235 435 A CA -0.440 51.703 52.037 0.176 0.000 0.867 435 A CB 0.790 19.870 19.000 0.134 0.000 1.137 435 A HN 0.582 nan 8.150 nan 0.000 0.527 436 V N -0.809 119.227 119.914 0.204 0.000 3.141 436 V HA 0.978 5.126 4.120 0.047 0.000 0.312 436 V C -0.049 176.183 176.094 0.230 0.000 1.157 436 V CA -0.580 61.836 62.300 0.193 0.000 1.041 436 V CB 1.579 33.492 31.823 0.151 0.000 1.071 436 V HN 1.602 nan 8.190 nan 0.000 0.441 437 A N 1.618 124.562 122.820 0.206 0.000 2.304 437 A HA 0.862 5.210 4.320 0.047 0.000 0.314 437 A C -0.650 176.970 177.584 0.060 0.000 1.187 437 A CA -0.609 51.505 52.037 0.130 0.000 0.810 437 A CB 1.241 20.438 19.000 0.328 0.000 1.183 437 A HN 1.389 nan 8.150 nan 0.000 0.487 438 V N 2.658 122.560 119.914 -0.021 0.000 2.581 438 V HA 0.757 4.905 4.120 0.047 0.000 0.303 438 V C 0.213 176.333 176.094 0.043 0.000 1.041 438 V CA -0.503 61.835 62.300 0.063 0.000 0.907 438 V CB 1.250 33.148 31.823 0.124 0.000 0.994 438 V HN 1.160 nan 8.190 nan 0.000 0.442 439 V N 0.741 120.730 119.914 0.125 0.000 3.130 439 V HA 0.761 4.908 4.120 0.047 0.000 0.310 439 V C -0.699 175.473 176.094 0.131 0.000 1.158 439 V CA -1.374 60.976 62.300 0.084 0.000 1.029 439 V CB 2.071 33.916 31.823 0.038 0.000 1.057 439 V HN 0.662 nan 8.190 nan 0.000 0.436 440 K N 1.539 121.947 120.400 0.013 0.000 2.298 440 K HA 0.324 4.671 4.320 0.047 0.000 0.280 440 K C 1.074 177.600 176.600 -0.123 0.000 1.032 440 K CA 0.177 56.379 56.287 -0.141 0.000 0.958 440 K CB 1.143 33.547 32.500 -0.159 0.000 0.978 440 K HN 0.858 nan 8.250 nan 0.000 0.472 441 K N 2.870 123.159 120.400 -0.185 0.000 2.032 441 K HA -0.205 4.143 4.320 0.047 0.000 0.209 441 K C 1.385 177.932 176.600 -0.089 0.000 1.048 441 K CA 1.777 57.999 56.287 -0.108 0.000 0.927 441 K CB -0.117 32.309 32.500 -0.123 0.000 0.712 441 K HN 0.668 nan 8.250 nan 0.000 0.441 442 A N 1.525 124.275 122.820 -0.116 0.000 2.131 442 A HA -0.145 4.203 4.320 0.047 0.000 0.220 442 A C 1.296 178.843 177.584 -0.062 0.000 1.158 442 A CA 1.085 53.072 52.037 -0.085 0.000 0.665 442 A CB -0.483 18.460 19.000 -0.096 0.000 0.795 442 A HN 0.380 nan 8.150 nan 0.000 0.460 443 N N 1.663 120.327 118.700 -0.060 0.000 3.254 443 N HA 0.045 4.813 4.740 0.047 0.000 0.308 443 N C -0.639 174.857 175.510 -0.023 0.000 1.281 443 N CA 0.078 53.104 53.050 -0.040 0.000 1.212 443 N CB -0.264 38.201 38.487 -0.038 0.000 1.478 443 N HN 0.573 nan 8.380 nan 0.000 0.548 444 E N -0.728 119.458 120.200 -0.023 0.000 2.467 444 E HA 0.059 4.437 4.350 0.047 0.000 0.264 444 E C 1.022 177.620 176.600 -0.003 0.000 1.020 444 E CA 0.553 56.946 56.400 -0.012 0.000 0.945 444 E CB 0.390 30.081 29.700 -0.014 0.000 0.942 444 E HN 0.467 nan 8.360 nan 0.000 0.449 445 G N 1.721 110.525 108.800 0.006 0.000 2.168 445 G HA2 -0.279 3.709 3.960 0.047 0.000 0.257 445 G HA3 -0.279 3.709 3.960 0.047 0.000 0.257 445 G C -0.243 174.669 174.900 0.020 0.000 0.997 445 G CA 0.359 45.467 45.100 0.013 0.000 0.708 445 G HN 0.312 nan 8.290 nan 0.000 0.520 446 L N 2.280 123.517 121.223 0.025 0.000 2.262 446 L HA 0.793 5.161 4.340 0.047 0.000 0.288 446 L C 0.647 177.557 176.870 0.066 0.000 1.035 446 L CA 0.161 55.022 54.840 0.035 0.000 0.820 446 L CB 1.111 43.184 42.059 0.023 0.000 1.204 446 L HN 0.497 nan 8.230 nan 0.000 0.424 447 T N 0.605 115.210 114.554 0.084 0.000 2.883 447 T HA 0.195 4.573 4.350 0.047 0.000 0.284 447 T C 0.731 175.548 174.700 0.195 0.000 1.041 447 T CA -0.548 61.638 62.100 0.143 0.000 1.007 447 T CB 0.577 69.526 68.868 0.135 0.000 1.220 447 T HN 0.701 nan 8.240 nan 0.000 0.552 448 W N 1.184 122.543 121.300 0.098 0.000 2.364 448 W HA -0.109 4.572 4.660 0.035 0.000 0.281 448 W C 0.606 177.211 176.519 0.143 0.000 1.219 448 W CA 1.274 58.700 57.345 0.135 0.000 1.220 448 W CB -0.288 29.237 29.460 0.108 0.000 1.127 448 W HN 0.643 nan 8.180 nan 0.000 0.556 449 N N 0.158 118.948 118.700 0.149 0.000 2.336 449 N HA -0.075 4.693 4.740 0.047 0.000 0.189 449 N C 0.941 176.456 175.510 0.008 0.000 1.113 449 N CA 1.121 54.209 53.050 0.063 0.000 0.858 449 N CB 0.167 38.729 38.487 0.125 0.000 0.970 449 N HN 0.081 nan 8.380 nan 0.000 0.471 450 S N -0.465 115.236 115.700 0.002 0.000 2.711 450 S HA 0.231 4.729 4.470 0.047 0.000 0.247 450 S C 1.071 175.645 174.600 -0.043 0.000 1.079 450 S CA -0.433 57.754 58.200 -0.021 0.000 1.050 450 S CB 0.034 63.234 63.200 0.001 0.000 0.885 450 S HN -0.086 nan 8.310 nan 0.000 0.498 451 L N 1.760 122.948 121.223 -0.058 0.000 2.240 451 L HA 0.341 4.709 4.340 0.047 0.000 0.211 451 L C 1.260 177.981 176.870 -0.247 0.000 1.106 451 L CA 1.082 55.922 54.840 0.001 0.000 0.793 451 L CB -0.584 41.531 42.059 0.093 0.000 0.927 451 L HN 0.378 nan 8.230 nan 0.000 0.446 452 K N 0.722 120.768 120.400 -0.590 0.000 2.524 452 K HA -0.138 4.210 4.320 0.047 0.000 0.279 452 K C 0.095 176.375 176.600 -0.533 0.000 0.993 452 K CA 0.741 56.369 56.287 -1.097 0.000 1.030 452 K CB 0.191 32.239 32.500 -0.753 0.000 0.891 452 K HN 0.200 nan 8.250 nan 0.000 0.488 453 D N 0.790 120.888 120.400 -0.504 0.000 3.079 453 D HA -0.162 4.506 4.640 0.047 0.000 0.214 453 D C -0.366 175.923 176.300 -0.019 0.000 1.145 453 D CA 1.241 55.133 54.000 -0.180 0.000 0.958 453 D CB -0.304 40.406 40.800 -0.151 0.000 1.117 453 D HN 0.454 nan 8.370 nan 0.000 0.416 454 K N 0.313 120.762 120.400 0.081 0.000 2.209 454 K HA 0.434 4.782 4.320 0.047 0.000 0.238 454 K C 0.742 177.453 176.600 0.184 0.000 1.028 454 K CA -0.333 56.030 56.287 0.127 0.000 0.935 454 K CB 0.806 33.380 32.500 0.123 0.000 1.162 454 K HN -0.017 nan 8.250 nan 0.000 0.485 455 K N 1.176 121.594 120.400 0.029 0.000 2.213 455 K HA 0.233 4.581 4.320 0.047 0.000 0.270 455 K C -0.242 176.218 176.600 -0.233 0.000 1.002 455 K CA -0.373 55.881 56.287 -0.054 0.000 0.868 455 K CB 1.367 33.839 32.500 -0.048 0.000 1.093 455 K HN 0.655 nan 8.250 nan 0.000 0.454 456 S N 0.768 116.235 115.700 -0.388 0.000 2.568 456 S HA 0.540 5.038 4.470 0.047 0.000 0.302 456 S C -0.386 174.015 174.600 -0.332 0.000 1.082 456 S CA -0.841 57.036 58.200 -0.537 0.000 1.009 456 S CB 1.117 63.701 63.200 -1.026 0.000 1.069 456 S HN 0.597 nan 8.310 nan 0.000 0.500 457 c N 3.330 121.679 118.600 -0.419 0.000 2.340 457 c HA 0.642 5.240 4.570 0.047 0.000 0.323 457 c C -0.249 173.687 174.090 -0.257 0.000 1.260 457 c CA -0.627 55.550 56.329 -0.254 0.000 1.464 457 c CB -0.571 41.787 42.510 -0.253 0.000 2.156 457 c HN 0.885 nan 8.230 nan 0.000 0.476 458 H N 1.255 120.429 119.070 0.172 0.000 2.569 458 H HA 0.272 4.857 4.556 0.049 0.000 0.357 458 H C 0.996 176.408 175.328 0.140 0.000 1.153 458 H CA -0.099 56.103 56.048 0.257 0.000 1.193 458 H CB 1.884 31.863 29.762 0.362 0.000 1.602 458 H HN 0.697 nan 8.280 nan 0.000 0.523 459 T N 0.106 114.780 114.554 0.199 0.000 2.720 459 T HA 0.138 4.516 4.350 0.047 0.000 0.268 459 T C 0.835 175.472 174.700 -0.105 0.000 1.037 459 T CA 0.780 62.853 62.100 -0.046 0.000 1.144 459 T CB 0.150 68.899 68.868 -0.198 0.000 0.864 459 T HN 0.784 nan 8.240 nan 0.000 0.444 460 A N -0.542 122.301 122.820 0.038 0.000 2.602 460 A HA 0.495 4.843 4.320 0.047 0.000 0.301 460 A C -0.632 176.908 177.584 -0.073 0.000 0.972 460 A CA -0.843 51.218 52.037 0.040 0.000 0.704 460 A CB 0.258 19.337 19.000 0.130 0.000 1.264 460 A HN 0.319 nan 8.150 nan 0.000 0.410 461 V N 2.461 122.190 119.914 -0.309 0.000 2.901 461 V HA 0.253 4.401 4.120 0.047 0.000 0.307 461 V C 1.027 176.831 176.094 -0.484 0.000 1.084 461 V CA 2.069 63.871 62.300 -0.830 0.000 1.184 461 V CB 0.495 31.744 31.823 -0.958 0.000 0.941 461 V HN 1.182 nan 8.190 nan 0.000 0.493 462 D N 1.074 121.163 120.400 -0.518 0.000 2.946 462 D HA -0.153 4.515 4.640 0.047 0.000 0.202 462 D C 0.493 176.643 176.300 -0.250 0.000 1.068 462 D CA 1.189 55.062 54.000 -0.212 0.000 1.011 462 D CB -0.606 40.101 40.800 -0.156 0.000 1.105 462 D HN 0.699 nan 8.370 nan 0.000 0.425 463 R N 0.029 120.416 120.500 -0.189 0.000 2.500 463 R HA 0.493 4.861 4.340 0.047 0.000 0.277 463 R C 1.561 177.912 176.300 0.086 0.000 1.026 463 R CA -0.133 55.852 56.100 -0.191 0.000 1.058 463 R CB 0.716 30.885 30.300 -0.218 0.000 1.078 463 R HN -0.084 nan 8.270 nan 0.000 0.509 464 T N 1.346 115.988 114.554 0.146 0.000 2.569 464 T HA -0.244 4.134 4.350 0.047 0.000 0.263 464 T C 1.809 176.633 174.700 0.206 0.000 1.074 464 T CA 2.006 64.236 62.100 0.217 0.000 1.176 464 T CB -0.240 68.714 68.868 0.144 0.000 0.863 464 T HN 0.749 nan 8.240 nan 0.000 0.410 465 A N 0.937 123.940 122.820 0.304 0.000 1.968 465 A HA 0.262 4.610 4.320 0.047 0.000 0.217 465 A C 2.524 180.297 177.584 0.316 0.000 1.169 465 A CA 1.589 53.828 52.037 0.338 0.000 0.638 465 A CB -1.024 18.294 19.000 0.529 0.000 0.812 465 A HN 0.542 nan 8.150 nan 0.000 0.446 466 G N -2.893 106.079 108.800 0.287 0.000 2.551 466 G HA2 0.032 4.020 3.960 0.047 0.000 0.216 466 G HA3 0.032 4.020 3.960 0.047 0.000 0.216 466 G C 1.202 176.356 174.900 0.425 0.000 1.137 466 G CA 0.797 46.105 45.100 0.348 0.000 0.798 466 G HN 0.593 nan 8.290 nan 0.000 0.536 467 W N -0.198 121.125 121.300 0.038 0.000 5.014 467 W HA 0.075 4.766 4.660 0.051 0.000 0.183 467 W C 1.420 177.870 176.519 -0.114 0.000 1.511 467 W CA 0.111 57.408 57.345 -0.081 0.000 2.181 467 W CB -0.270 29.103 29.460 -0.144 0.000 0.906 467 W HN 0.034 nan 8.180 nan 0.000 0.985 468 N N 1.617 120.390 118.700 0.122 0.000 2.137 468 N HA -0.189 4.579 4.740 0.047 0.000 0.190 468 N C 1.369 176.866 175.510 -0.023 0.000 1.017 468 N CA 2.036 55.103 53.050 0.028 0.000 0.859 468 N CB -0.516 38.062 38.487 0.153 0.000 1.002 468 N HN 0.102 nan 8.380 nan 0.000 0.428 469 I N 1.547 122.133 120.570 0.028 0.000 2.206 469 I HA -0.084 4.114 4.170 0.047 0.000 0.239 469 I C -0.635 175.437 176.117 -0.075 0.000 1.078 469 I CA 0.670 61.976 61.300 0.011 0.000 1.367 469 I CB -2.065 35.958 38.000 0.039 0.000 1.078 469 I HN 0.076 nan 8.210 nan 0.000 0.413 470 P HA -0.148 nan 4.420 nan 0.000 0.216 470 P C 1.816 178.924 177.300 -0.319 0.000 1.153 470 P CA 1.530 64.494 63.100 -0.228 0.000 0.848 470 P CB -0.054 31.212 31.700 -0.723 0.000 0.787 471 M N -0.639 118.631 119.600 -0.550 0.000 2.319 471 M HA 0.046 4.554 4.480 0.047 0.000 0.265 471 M C 2.416 178.499 176.300 -0.362 0.000 1.068 471 M CA 1.407 56.320 55.300 -0.644 0.000 1.118 471 M CB -2.180 29.690 32.600 -1.216 0.000 1.395 471 M HN -0.017 nan 8.290 nan 0.000 0.435 472 G N 0.616 109.262 108.800 -0.258 0.000 2.421 472 G HA2 -0.163 3.825 3.960 0.047 0.000 0.216 472 G HA3 -0.163 3.825 3.960 0.047 0.000 0.216 472 G C 1.668 176.519 174.900 -0.082 0.000 1.171 472 G CA 0.523 45.545 45.100 -0.130 0.000 0.775 472 G HN 0.415 nan 8.290 nan 0.000 0.543 473 L N -0.085 121.109 121.223 -0.049 0.000 2.093 473 L HA 0.034 4.402 4.340 0.047 0.000 0.208 473 L C 2.828 179.712 176.870 0.024 0.000 1.085 473 L CA 0.568 55.429 54.840 0.034 0.000 0.755 473 L CB -0.355 41.783 42.059 0.132 0.000 0.904 473 L HN 0.175 nan 8.230 nan 0.000 0.435 474 I N -0.909 119.599 120.570 -0.103 0.000 2.252 474 I HA -0.241 3.957 4.170 0.047 0.000 0.245 474 I C 2.448 178.421 176.117 -0.241 0.000 1.102 474 I CA 0.889 61.995 61.300 -0.323 0.000 1.385 474 I CB -0.155 37.403 38.000 -0.737 0.000 1.064 474 I HN -0.013 nan 8.210 nan 0.000 0.414 475 V N 0.917 120.737 119.914 -0.156 0.000 2.295 475 V HA -0.297 3.851 4.120 0.047 0.000 0.246 475 V C 2.159 178.224 176.094 -0.049 0.000 1.049 475 V CA 2.101 64.359 62.300 -0.070 0.000 1.024 475 V CB -0.801 31.017 31.823 -0.007 0.000 0.648 475 V HN 0.425 nan 8.190 nan 0.000 0.447 476 N N -0.042 118.634 118.700 -0.040 0.000 2.036 476 N HA -0.225 4.543 4.740 0.047 0.000 0.195 476 N C 1.942 177.451 175.510 -0.002 0.000 1.037 476 N CA 1.859 54.900 53.050 -0.015 0.000 0.855 476 N CB -0.257 38.226 38.487 -0.006 0.000 1.033 476 N HN 0.553 nan 8.380 nan 0.000 0.423 477 Q N -1.232 118.572 119.800 0.006 0.000 2.079 477 Q HA -0.058 4.309 4.340 0.047 0.000 0.200 477 Q C 1.751 177.758 176.000 0.012 0.000 0.974 477 Q CA 1.710 57.533 55.803 0.033 0.000 0.840 477 Q CB -0.100 28.691 28.738 0.088 0.000 0.898 477 Q HN 0.601 nan 8.270 nan 0.000 0.430 478 T N -3.619 110.922 114.554 -0.022 0.000 3.113 478 T HA 0.160 4.538 4.350 0.047 0.000 0.256 478 T C 1.411 176.110 174.700 -0.003 0.000 1.131 478 T CA 0.507 62.605 62.100 -0.004 0.000 1.074 478 T CB 0.183 69.048 68.868 -0.005 0.000 0.944 478 T HN 0.448 nan 8.240 nan 0.000 0.516 479 G N 0.698 109.493 108.800 -0.010 0.000 2.166 479 G HA2 -0.252 3.736 3.960 0.047 0.000 0.260 479 G HA3 -0.252 3.736 3.960 0.047 0.000 0.260 479 G C 0.110 175.002 174.900 -0.014 0.000 0.986 479 G CA 0.470 45.565 45.100 -0.008 0.000 0.683 479 G HN 1.082 nan 8.290 nan 0.000 0.527 480 S N -1.936 113.752 115.700 -0.020 0.000 2.521 480 S HA 0.506 5.004 4.470 0.047 0.000 0.295 480 S C 1.016 175.589 174.600 -0.043 0.000 1.098 480 S CA 0.086 58.268 58.200 -0.029 0.000 0.999 480 S CB 1.472 64.660 63.200 -0.020 0.000 1.034 480 S HN 0.567 nan 8.310 nan 0.000 0.483 481 c N 3.839 122.397 118.600 -0.069 0.000 2.626 481 c HA 0.405 5.003 4.570 0.047 0.000 0.266 481 c C 1.824 175.752 174.090 -0.270 0.000 1.317 481 c CA 0.360 56.618 56.329 -0.119 0.000 1.716 481 c CB -1.765 40.677 42.510 -0.113 0.000 1.819 481 c HN 0.874 nan 8.230 nan 0.000 0.578 482 A N 0.783 123.495 122.820 -0.181 0.000 2.916 482 A HA 0.282 4.630 4.320 0.047 0.000 0.254 482 A C 1.077 178.587 177.584 -0.124 0.000 1.544 482 A CA -0.383 51.534 52.037 -0.200 0.000 1.224 482 A CB -1.196 17.751 19.000 -0.089 0.000 1.012 482 A HN 0.756 nan 8.150 nan 0.000 0.636 483 F N -0.180 119.764 119.950 -0.010 0.000 2.583 483 F HA -0.136 4.420 4.527 0.048 0.000 0.297 483 F C 1.429 177.268 175.800 0.065 0.000 1.131 483 F CA 0.610 58.586 58.000 -0.040 0.000 1.467 483 F CB -0.221 38.698 39.000 -0.136 0.000 1.097 483 F HN 0.447 nan 8.300 nan 0.000 0.586 484 D N 0.746 121.305 120.400 0.266 0.000 2.355 484 D HA -0.108 4.560 4.640 0.047 0.000 0.218 484 D C 0.887 177.312 176.300 0.210 0.000 1.004 484 D CA 0.503 54.695 54.000 0.320 0.000 0.880 484 D CB -0.404 40.502 40.800 0.178 0.000 0.911 484 D HN 0.572 nan 8.370 nan 0.000 0.528 485 E N -1.220 119.067 120.200 0.147 0.000 2.603 485 E HA 0.135 4.513 4.350 0.047 0.000 0.211 485 E C 0.557 177.204 176.600 0.078 0.000 0.995 485 E CA -0.424 56.033 56.400 0.095 0.000 0.990 485 E CB 0.137 29.861 29.700 0.041 0.000 1.036 485 E HN 0.101 nan 8.360 nan 0.000 0.475 486 F N 0.457 120.352 119.950 -0.091 0.000 2.187 486 F HA 0.130 4.681 4.527 0.040 0.000 0.295 486 F C 0.262 175.840 175.800 -0.370 0.000 1.091 486 F CA 0.703 58.517 58.000 -0.309 0.000 1.308 486 F CB 0.395 39.069 39.000 -0.542 0.000 1.030 486 F HN -0.190 nan 8.300 nan 0.000 0.487 487 F N 0.314 120.363 119.950 0.165 0.000 2.425 487 F HA 0.246 4.797 4.527 0.040 0.000 0.331 487 F C 1.685 177.512 175.800 0.046 0.000 1.085 487 F CA -0.442 57.599 58.000 0.067 0.000 1.028 487 F CB 1.104 40.236 39.000 0.220 0.000 1.177 487 F HN -0.100 nan 8.300 nan 0.000 0.487 488 S N 1.092 116.913 115.700 0.201 0.000 2.355 488 S HA -0.041 4.457 4.470 0.047 0.000 0.222 488 S C 0.252 174.944 174.600 0.152 0.000 1.031 488 S CA 0.721 58.992 58.200 0.118 0.000 0.993 488 S CB -0.262 62.977 63.200 0.064 0.000 0.859 488 S HN 0.724 nan 8.310 nan 0.000 0.453 489 Q N -0.410 119.494 119.800 0.174 0.000 2.379 489 Q HA 0.745 5.113 4.340 0.047 0.000 0.278 489 Q C -1.572 174.516 176.000 0.146 0.000 1.068 489 Q CA -0.563 55.328 55.803 0.146 0.000 0.816 489 Q CB 2.548 31.336 28.738 0.083 0.000 1.387 489 Q HN 0.285 nan 8.270 nan 0.000 0.413 490 S N 0.070 115.867 115.700 0.162 0.000 2.638 490 S HA 0.565 5.063 4.470 0.047 0.000 0.274 490 S C -1.663 173.038 174.600 0.169 0.000 1.157 490 S CA -0.624 57.681 58.200 0.175 0.000 0.826 490 S CB 1.848 65.245 63.200 0.328 0.000 1.139 490 S HN 0.714 nan 8.310 nan 0.000 0.474 491 c N 2.343 121.060 118.600 0.196 0.000 2.455 491 c HA 0.820 5.418 4.570 0.047 0.000 0.321 491 c C -0.238 174.019 174.090 0.279 0.000 1.102 491 c CA -0.232 56.213 56.329 0.192 0.000 1.413 491 c CB -1.213 41.389 42.510 0.153 0.000 1.952 491 c HN 0.883 nan 8.230 nan 0.000 0.428 492 A N 7.408 130.368 122.820 0.233 0.000 2.842 492 A HA 0.646 4.994 4.320 0.047 0.000 0.339 492 A C -2.738 174.882 177.584 0.060 0.000 1.177 492 A CA -1.156 50.986 52.037 0.174 0.000 0.797 492 A CB 0.121 19.163 19.000 0.070 0.000 1.094 492 A HN 0.685 nan 8.150 nan 0.000 0.474 493 P HA 0.191 nan 4.420 nan 0.000 0.260 493 P C 1.215 178.541 177.300 0.044 0.000 1.172 493 P CA 2.343 65.526 63.100 0.139 0.000 0.760 493 P CB 0.655 32.547 31.700 0.321 0.000 0.773 494 G N 1.707 110.513 108.800 0.010 0.000 2.284 494 G HA2 -0.070 3.918 3.960 0.047 0.000 0.201 494 G HA3 -0.070 3.918 3.960 0.047 0.000 0.201 494 G C 0.405 175.257 174.900 -0.080 0.000 0.998 494 G CA 0.002 45.078 45.100 -0.039 0.000 0.651 494 G HN 0.814 nan 8.290 nan 0.000 0.489 495 A N 0.166 122.935 122.820 -0.085 0.000 2.259 495 A HA 0.583 4.931 4.320 0.047 0.000 0.278 495 A C 0.304 177.890 177.584 0.002 0.000 1.107 495 A CA 0.519 52.523 52.037 -0.056 0.000 0.828 495 A CB 0.204 19.182 19.000 -0.036 0.000 1.111 495 A HN 0.460 nan 8.150 nan 0.000 0.498 496 D N 0.081 120.496 120.400 0.026 0.000 2.472 496 D HA 0.113 4.781 4.640 0.047 0.000 0.248 496 D C -1.538 174.785 176.300 0.039 0.000 1.174 496 D CA -1.349 52.671 54.000 0.033 0.000 0.883 496 D CB 0.743 41.569 40.800 0.043 0.000 1.149 496 D HN 0.056 nan 8.370 nan 0.000 0.488 497 P HA -0.164 nan 4.420 nan 0.000 0.218 497 P C 0.257 177.583 177.300 0.042 0.000 1.146 497 P CA 1.546 64.667 63.100 0.036 0.000 0.820 497 P CB 0.111 31.826 31.700 0.026 0.000 0.778 498 K N -0.954 119.470 120.400 0.040 0.000 2.387 498 K HA 0.157 4.505 4.320 0.047 0.000 0.198 498 K C 0.832 177.463 176.600 0.052 0.000 1.022 498 K CA -0.034 56.278 56.287 0.042 0.000 1.128 498 K CB 0.140 32.660 32.500 0.034 0.000 0.853 498 K HN 0.183 nan 8.250 nan 0.000 0.523 499 S N 0.675 116.413 115.700 0.064 0.000 2.713 499 S HA 0.206 4.704 4.470 0.047 0.000 0.283 499 S C 1.207 175.864 174.600 0.096 0.000 1.161 499 S CA -1.027 57.221 58.200 0.080 0.000 0.999 499 S CB 1.476 64.733 63.200 0.094 0.000 1.039 499 S HN 0.289 nan 8.310 nan 0.000 0.548 500 R N 0.228 120.794 120.500 0.110 0.000 2.193 500 R HA 0.014 4.382 4.340 0.047 0.000 0.229 500 R C 1.545 177.940 176.300 0.159 0.000 1.110 500 R CA 1.062 57.236 56.100 0.125 0.000 0.988 500 R CB -1.056 29.323 30.300 0.131 0.000 0.871 500 R HN 0.650 nan 8.270 nan 0.000 0.458 501 L N 0.254 121.585 121.223 0.180 0.000 2.456 501 L HA -0.076 4.292 4.340 0.047 0.000 0.224 501 L C 1.292 178.261 176.870 0.165 0.000 1.148 501 L CA 0.492 55.459 54.840 0.211 0.000 0.825 501 L CB 0.021 42.217 42.059 0.228 0.000 0.937 501 L HN 0.342 nan 8.230 nan 0.000 0.450 502 c N -1.623 117.054 118.600 0.128 0.000 3.336 502 c HA 0.330 4.928 4.570 0.047 0.000 0.291 502 c C 2.561 176.714 174.090 0.106 0.000 1.363 502 c CA -0.191 56.205 56.329 0.112 0.000 1.737 502 c CB -0.222 42.338 42.510 0.084 0.000 2.274 502 c HN 0.529 nan 8.230 nan 0.000 0.663 503 A N 0.820 123.703 122.820 0.105 0.000 1.940 503 A HA -0.120 4.228 4.320 0.047 0.000 0.219 503 A C 1.616 179.254 177.584 0.088 0.000 1.176 503 A CA 1.699 53.789 52.037 0.088 0.000 0.631 503 A CB -0.311 18.740 19.000 0.084 0.000 0.814 503 A HN 0.432 nan 8.150 nan 0.000 0.446 504 L N -0.394 120.885 121.223 0.094 0.000 2.591 504 L HA 0.124 4.492 4.340 0.047 0.000 0.228 504 L C 0.579 177.555 176.870 0.177 0.000 1.133 504 L CA -0.269 54.621 54.840 0.084 0.000 0.880 504 L CB -1.210 40.853 42.059 0.008 0.000 1.033 504 L HN 0.346 nan 8.230 nan 0.000 0.450 505 c N -0.846 117.871 118.600 0.194 0.000 2.604 505 c HA 0.490 5.087 4.570 0.047 0.000 0.396 505 c C 1.790 175.980 174.090 0.168 0.000 1.282 505 c CA -0.037 56.446 56.329 0.255 0.000 2.292 505 c CB 0.912 43.526 42.510 0.173 0.000 2.633 505 c HN 0.558 nan 8.230 nan 0.000 0.620 506 A N 1.403 124.263 122.820 0.067 0.000 2.259 506 A HA 0.586 4.934 4.320 0.047 0.000 0.213 506 A C 1.109 178.655 177.584 -0.062 0.000 1.209 506 A CA 0.996 53.010 52.037 -0.038 0.000 0.910 506 A CB -0.716 18.177 19.000 -0.179 0.000 0.946 506 A HN 2.071 nan 8.150 nan 0.000 0.497 507 G N 0.762 109.523 108.800 -0.064 0.000 2.693 507 G HA2 -0.082 3.906 3.960 0.047 0.000 0.226 507 G HA3 -0.082 3.906 3.960 0.047 0.000 0.226 507 G C -0.320 174.533 174.900 -0.079 0.000 1.354 507 G CA 0.063 45.132 45.100 -0.051 0.000 0.873 507 G HN 0.953 nan 8.290 nan 0.000 0.562 508 D N -0.685 119.683 120.400 -0.055 0.000 2.425 508 D HA 0.346 5.014 4.640 0.047 0.000 0.274 508 D C 1.198 177.470 176.300 -0.046 0.000 1.242 508 D CA 0.260 54.229 54.000 -0.052 0.000 1.060 508 D CB -0.099 40.680 40.800 -0.034 0.000 1.112 508 D HN 0.286 nan 8.370 nan 0.000 0.561 509 D N -0.764 119.617 120.400 -0.031 0.000 2.200 509 D HA -0.213 4.455 4.640 0.047 0.000 0.192 509 D C 1.464 177.754 176.300 -0.017 0.000 1.008 509 D CA 1.672 55.659 54.000 -0.020 0.000 0.872 509 D CB -0.036 40.759 40.800 -0.008 0.000 0.923 509 D HN 0.548 nan 8.370 nan 0.000 0.447 510 Q N -1.297 118.494 119.800 -0.016 0.000 2.247 510 Q HA 0.360 4.728 4.340 0.047 0.000 0.204 510 Q C 1.192 177.185 176.000 -0.011 0.000 0.872 510 Q CA 0.419 56.216 55.803 -0.011 0.000 0.951 510 Q CB 1.287 30.021 28.738 -0.007 0.000 1.099 510 Q HN 0.276 nan 8.270 nan 0.000 0.501 511 G N 0.882 109.671 108.800 -0.017 0.000 2.195 511 G HA2 -0.259 3.729 3.960 0.047 0.000 0.246 511 G HA3 -0.259 3.729 3.960 0.047 0.000 0.246 511 G C 0.163 175.057 174.900 -0.011 0.000 0.984 511 G CA -0.203 44.889 45.100 -0.013 0.000 0.633 511 G HN 0.252 nan 8.290 nan 0.000 0.525 512 L N 0.137 121.352 121.223 -0.014 0.000 2.456 512 L HA 0.489 4.857 4.340 0.047 0.000 0.257 512 L C 1.033 177.892 176.870 -0.017 0.000 1.162 512 L CA 0.116 54.949 54.840 -0.012 0.000 0.808 512 L CB 0.406 42.458 42.059 -0.013 0.000 1.136 512 L HN 0.094 nan 8.230 nan 0.000 0.466 513 D N -0.003 120.388 120.400 -0.016 0.000 2.945 513 D HA -0.183 4.485 4.640 0.047 0.000 0.225 513 D C 0.319 176.611 176.300 -0.014 0.000 1.158 513 D CA 0.938 54.925 54.000 -0.020 0.000 0.805 513 D CB -0.717 40.064 40.800 -0.033 0.000 1.098 513 D HN 0.467 nan 8.370 nan 0.000 0.426 514 K N -0.033 120.365 120.400 -0.002 0.000 2.466 514 K HA 0.095 4.443 4.320 0.047 0.000 0.278 514 K C 0.819 177.434 176.600 0.025 0.000 1.048 514 K CA 0.788 57.083 56.287 0.013 0.000 1.088 514 K CB 0.089 32.602 32.500 0.022 0.000 0.884 514 K HN 0.489 nan 8.250 nan 0.000 0.478 515 c N 2.588 121.214 118.600 0.043 0.000 4.465 515 c HA -0.170 4.428 4.570 0.047 0.000 0.274 515 c C 0.417 174.531 174.090 0.040 0.000 1.337 515 c CA 0.319 56.685 56.329 0.061 0.000 1.822 515 c CB -2.583 39.961 42.510 0.057 0.000 1.357 515 c HN 0.668 nan 8.230 nan 0.000 0.753 516 V N -0.838 119.079 119.914 0.005 0.000 2.686 516 V HA 0.514 4.662 4.120 0.047 0.000 0.295 516 V C -1.354 174.698 176.094 -0.070 0.000 1.055 516 V CA -0.921 61.357 62.300 -0.037 0.000 1.050 516 V CB 0.681 32.461 31.823 -0.071 0.000 0.984 516 V HN 0.329 nan 8.190 nan 0.000 0.482 517 P HA 0.269 nan 4.420 nan 0.000 0.220 517 P C -0.962 175.922 177.300 -0.693 0.000 1.806 517 P CA 0.184 63.208 63.100 -0.126 0.000 0.976 517 P CB -0.619 31.144 31.700 0.104 0.000 1.952 518 N N -1.811 116.278 118.700 -1.018 0.000 2.927 518 N HA 0.101 4.869 4.740 0.047 0.000 0.248 518 N C 0.472 175.515 175.510 -0.779 0.000 1.443 518 N CA -0.794 51.654 53.050 -1.004 0.000 0.870 518 N CB 0.064 38.308 38.487 -0.404 0.000 1.444 518 N HN -0.194 nan 8.380 nan 0.000 0.519 519 S N -0.804 114.682 115.700 -0.358 0.000 2.584 519 S HA -0.101 4.397 4.470 0.047 0.000 0.240 519 S C 0.855 175.442 174.600 -0.022 0.000 0.975 519 S CA 0.494 58.685 58.200 -0.014 0.000 0.949 519 S CB -0.533 62.723 63.200 0.094 0.000 0.761 519 S HN 0.594 nan 8.310 nan 0.000 0.536 520 K N 0.704 121.055 120.400 -0.082 0.000 2.288 520 K HA 0.043 4.391 4.320 0.047 0.000 0.201 520 K C 0.719 177.288 176.600 -0.052 0.000 1.048 520 K CA 0.725 56.980 56.287 -0.054 0.000 0.956 520 K CB -0.035 32.427 32.500 -0.062 0.000 0.746 520 K HN 0.478 nan 8.250 nan 0.000 0.461 521 E N 2.148 122.321 120.200 -0.046 0.000 2.257 521 E HA -0.025 4.353 4.350 0.047 0.000 0.278 521 E C 0.618 177.192 176.600 -0.043 0.000 1.049 521 E CA 0.154 56.540 56.400 -0.024 0.000 0.876 521 E CB 1.212 30.942 29.700 0.049 0.000 1.035 521 E HN -0.066 nan 8.360 nan 0.000 0.419 522 K N 3.432 123.712 120.400 -0.200 0.000 2.113 522 K HA -0.189 4.159 4.320 0.047 0.000 0.208 522 K C 0.029 176.390 176.600 -0.399 0.000 1.047 522 K CA 1.343 57.395 56.287 -0.391 0.000 0.928 522 K CB -0.041 32.046 32.500 -0.690 0.000 0.716 522 K HN 0.600 nan 8.250 nan 0.000 0.446 523 Y N -0.774 119.532 120.300 0.011 0.000 2.756 523 Y HA 0.156 4.736 4.550 0.050 0.000 0.300 523 Y C -0.416 175.529 175.900 0.074 0.000 1.113 523 Y CA -1.184 56.915 58.100 -0.002 0.000 1.291 523 Y CB -0.544 37.904 38.460 -0.020 0.000 1.175 523 Y HN 0.012 nan 8.280 nan 0.000 0.534 524 Y N 0.968 121.325 120.300 0.096 0.000 2.301 524 Y HA 0.551 5.131 4.550 0.050 0.000 0.328 524 Y C 1.029 176.984 175.900 0.091 0.000 1.242 524 Y CA 0.451 58.603 58.100 0.087 0.000 1.323 524 Y CB 0.512 39.004 38.460 0.053 0.000 1.266 524 Y HN 0.452 nan 8.280 nan 0.000 0.527 525 G N 3.362 111.585 108.800 -0.960 0.000 2.752 525 G HA2 -0.359 3.629 3.960 0.047 0.000 0.234 525 G HA3 -0.359 3.629 3.960 0.047 0.000 0.234 525 G C -0.093 174.688 174.900 -0.199 0.000 1.367 525 G CA 0.274 44.965 45.100 -0.683 0.000 0.879 525 G HN 0.776 nan 8.290 nan 0.000 0.563 526 Y N 0.303 120.567 120.300 -0.061 0.000 2.165 526 Y HA -0.094 4.484 4.550 0.046 0.000 0.286 526 Y C 3.445 179.383 175.900 0.064 0.000 1.155 526 Y CA 2.510 60.612 58.100 0.004 0.000 1.164 526 Y CB -0.947 37.497 38.460 -0.027 0.000 0.978 526 Y HN 0.576 nan 8.280 nan 0.000 0.513 527 T N -0.899 113.808 114.554 0.256 0.000 2.770 527 T HA -0.101 4.277 4.350 0.047 0.000 0.263 527 T C 2.301 177.093 174.700 0.153 0.000 1.039 527 T CA 1.344 63.606 62.100 0.269 0.000 1.142 527 T CB -0.944 68.100 68.868 0.292 0.000 0.868 527 T HN 0.539 nan 8.240 nan 0.000 0.435 528 G N 1.192 110.055 108.800 0.105 0.000 2.418 528 G HA2 -0.040 3.948 3.960 0.047 0.000 0.217 528 G HA3 -0.040 3.948 3.960 0.047 0.000 0.217 528 G C 1.834 176.810 174.900 0.126 0.000 1.158 528 G CA 0.906 46.064 45.100 0.096 0.000 0.771 528 G HN 0.568 nan 8.290 nan 0.000 0.545 529 A N 0.483 123.362 122.820 0.098 0.000 1.877 529 A HA 0.027 4.375 4.320 0.047 0.000 0.216 529 A C 2.187 179.779 177.584 0.013 0.000 1.186 529 A CA 1.635 53.701 52.037 0.047 0.000 0.620 529 A CB -0.603 18.448 19.000 0.085 0.000 0.822 529 A HN 0.435 nan 8.150 nan 0.000 0.443 530 F N 0.445 120.366 119.950 -0.049 0.000 2.293 530 F HA -0.053 4.496 4.527 0.037 0.000 0.300 530 F C 2.227 177.976 175.800 -0.086 0.000 1.086 530 F CA 1.518 59.482 58.000 -0.059 0.000 1.375 530 F CB -0.160 38.842 39.000 0.003 0.000 1.045 530 F HN 0.225 nan 8.300 nan 0.000 0.516 531 R N -0.494 119.866 120.500 -0.234 0.000 2.090 531 R HA -0.178 4.190 4.340 0.047 0.000 0.228 531 R C 2.600 178.681 176.300 -0.366 0.000 1.110 531 R CA 1.525 57.291 56.100 -0.558 0.000 0.973 531 R CB -1.176 28.553 30.300 -0.952 0.000 0.869 531 R HN 0.507 nan 8.270 nan 0.000 0.440 532 c N 0.622 118.954 118.600 -0.446 0.000 2.411 532 c HA -0.084 4.514 4.570 0.047 0.000 0.279 532 c C 2.427 176.232 174.090 -0.475 0.000 1.288 532 c CA 0.973 56.796 56.329 -0.843 0.000 1.764 532 c CB -1.004 40.971 42.510 -0.893 0.000 1.974 532 c HN 0.672 nan 8.230 nan 0.000 0.498 533 L N 1.508 122.512 121.223 -0.366 0.000 2.168 533 L HA 0.323 4.690 4.340 0.047 0.000 0.203 533 L C 2.620 179.361 176.870 -0.215 0.000 1.078 533 L CA 2.031 56.706 54.840 -0.274 0.000 0.780 533 L CB -0.832 41.076 42.059 -0.252 0.000 0.939 533 L HN 0.240 nan 8.230 nan 0.000 0.451 534 A N -0.383 122.256 122.820 -0.302 0.000 1.972 534 A HA -0.188 4.160 4.320 0.047 0.000 0.219 534 A C 1.956 179.530 177.584 -0.017 0.000 1.169 534 A CA 1.826 53.796 52.037 -0.113 0.000 0.635 534 A CB -0.586 18.374 19.000 -0.067 0.000 0.810 534 A HN 0.648 nan 8.150 nan 0.000 0.446 535 E N 0.031 120.198 120.200 -0.054 0.000 2.437 535 E HA 0.058 4.436 4.350 0.047 0.000 0.189 535 E C -0.677 175.891 176.600 -0.054 0.000 1.054 535 E CA 0.068 56.461 56.400 -0.012 0.000 0.874 535 E CB -0.002 29.709 29.700 0.019 0.000 1.011 535 E HN 0.454 nan 8.360 nan 0.000 0.474 536 D N 0.162 120.509 120.400 -0.089 0.000 2.751 536 D HA -0.179 4.489 4.640 0.047 0.000 0.233 536 D C 0.890 177.126 176.300 -0.106 0.000 1.149 536 D CA 0.310 54.254 54.000 -0.093 0.000 0.682 536 D CB -1.175 39.588 40.800 -0.063 0.000 1.068 536 D HN 0.172 nan 8.370 nan 0.000 0.429 537 V N -0.699 119.117 119.914 -0.163 0.000 2.719 537 V HA 0.059 4.207 4.120 0.047 0.000 0.252 537 V C 1.618 177.609 176.094 -0.171 0.000 1.065 537 V CA 1.855 64.055 62.300 -0.167 0.000 1.086 537 V CB 0.596 32.254 31.823 -0.276 0.000 0.700 537 V HN 0.406 nan 8.190 nan 0.000 0.467 538 G N -1.613 107.063 108.800 -0.206 0.000 2.569 538 G HA2 0.403 4.391 3.960 0.047 0.000 0.300 538 G HA3 0.403 4.391 3.960 0.047 0.000 0.300 538 G C -0.382 174.420 174.900 -0.163 0.000 1.269 538 G CA -0.208 44.779 45.100 -0.189 0.000 0.959 538 G HN 0.054 nan 8.290 nan 0.000 0.478 539 D N -1.123 119.189 120.400 -0.148 0.000 2.271 539 D HA 0.048 4.716 4.640 0.047 0.000 0.206 539 D C 0.611 176.825 176.300 -0.144 0.000 0.967 539 D CA 0.862 54.794 54.000 -0.114 0.000 0.867 539 D CB 1.302 42.060 40.800 -0.070 0.000 0.960 539 D HN 0.171 nan 8.370 nan 0.000 0.509 540 V N -0.315 119.452 119.914 -0.244 0.000 2.971 540 V HA 0.690 4.838 4.120 0.047 0.000 0.309 540 V C -1.841 173.932 176.094 -0.535 0.000 1.130 540 V CA -0.761 61.322 62.300 -0.362 0.000 0.964 540 V CB 2.136 33.714 31.823 -0.409 0.000 1.029 540 V HN 0.046 nan 8.190 nan 0.000 0.427 541 A N 5.064 127.564 122.820 -0.533 0.000 2.371 541 A HA 0.902 5.250 4.320 0.047 0.000 0.311 541 A C -1.497 175.778 177.584 -0.515 0.000 1.068 541 A CA -0.395 51.381 52.037 -0.435 0.000 0.744 541 A CB 1.300 20.216 19.000 -0.140 0.000 1.239 541 A HN 0.779 nan 8.150 nan 0.000 0.435 542 F N 2.580 122.508 119.950 -0.037 0.000 2.308 542 F HA 0.498 5.052 4.527 0.045 0.000 0.370 542 F C 0.674 176.561 175.800 0.146 0.000 1.100 542 F CA -0.288 57.753 58.000 0.070 0.000 1.108 542 F CB 1.464 40.502 39.000 0.062 0.000 1.293 542 F HN 0.577 nan 8.300 nan 0.000 0.478 543 V N 0.088 120.182 119.914 0.300 0.000 3.329 543 V HA 0.693 4.841 4.120 0.047 0.000 0.308 543 V C -0.875 175.372 176.094 0.254 0.000 1.375 543 V CA -1.207 61.288 62.300 0.326 0.000 1.015 543 V CB 1.907 33.866 31.823 0.228 0.000 1.155 543 V HN 0.463 nan 8.190 nan 0.000 0.479 544 K N -0.406 120.039 120.400 0.075 0.000 2.295 544 K HA 0.478 4.825 4.320 0.047 0.000 0.239 544 K C 0.542 177.112 176.600 -0.050 0.000 0.991 544 K CA 0.027 56.316 56.287 0.003 0.000 0.845 544 K CB 1.905 34.267 32.500 -0.229 0.000 1.197 544 K HN 0.768 nan 8.250 nan 0.000 0.441 545 N N 0.594 119.300 118.700 0.010 0.000 2.309 545 N HA -0.192 4.576 4.740 0.047 0.000 0.182 545 N C 0.313 175.847 175.510 0.039 0.000 1.018 545 N CA 1.587 54.664 53.050 0.045 0.000 0.876 545 N CB -0.023 38.525 38.487 0.102 0.000 0.972 545 N HN 0.633 nan 8.380 nan 0.000 0.434 546 D N -0.667 119.678 120.400 -0.093 0.000 2.182 546 D HA -0.130 4.538 4.640 0.047 0.000 0.201 546 D C 1.599 177.828 176.300 -0.118 0.000 0.986 546 D CA 1.411 55.344 54.000 -0.111 0.000 0.847 546 D CB -0.285 40.377 40.800 -0.230 0.000 0.942 546 D HN 0.296 nan 8.370 nan 0.000 0.467 547 T N -0.149 114.263 114.554 -0.236 0.000 2.788 547 T HA -0.119 4.259 4.350 0.047 0.000 0.268 547 T C 2.135 176.502 174.700 -0.554 0.000 1.044 547 T CA 0.682 62.588 62.100 -0.322 0.000 1.139 547 T CB -0.280 68.412 68.868 -0.293 0.000 0.867 547 T HN 0.029 nan 8.240 nan 0.000 0.454 548 V N -0.359 119.214 119.914 -0.567 0.000 2.358 548 V HA -0.125 4.023 4.120 0.047 0.000 0.246 548 V C 2.066 177.836 176.094 -0.540 0.000 1.047 548 V CA 1.240 63.041 62.300 -0.831 0.000 1.035 548 V CB -0.712 30.771 31.823 -0.567 0.000 0.658 548 V HN 0.582 nan 8.190 nan 0.000 0.452 549 W N 0.509 121.632 121.300 -0.296 0.000 2.418 549 W HA -0.044 4.637 4.660 0.034 0.000 0.292 549 W C 2.423 178.839 176.519 -0.172 0.000 1.213 549 W CA 1.012 58.248 57.345 -0.183 0.000 1.283 549 W CB -0.222 29.154 29.460 -0.140 0.000 1.119 549 W HN 0.249 nan 8.180 nan 0.000 0.542 550 E N -0.538 119.667 120.200 0.009 0.000 2.435 550 E HA -0.034 4.344 4.350 0.047 0.000 0.195 550 E C 0.743 177.293 176.600 -0.083 0.000 1.029 550 E CA 0.502 56.882 56.400 -0.033 0.000 0.865 550 E CB -0.142 29.527 29.700 -0.051 0.000 0.833 550 E HN 0.300 nan 8.360 nan 0.000 0.510 551 N N 0.986 119.591 118.700 -0.159 0.000 2.351 551 N HA 0.044 4.812 4.740 0.047 0.000 0.254 551 N C -0.581 174.890 175.510 -0.065 0.000 1.241 551 N CA 0.218 53.195 53.050 -0.122 0.000 0.883 551 N CB 1.390 39.877 38.487 -0.001 0.000 1.202 551 N HN 0.050 nan 8.380 nan 0.000 0.512 552 T N -2.692 111.811 114.554 -0.086 0.000 2.883 552 T HA 0.341 4.719 4.350 0.047 0.000 0.301 552 T C -0.179 174.498 174.700 -0.037 0.000 1.158 552 T CA -0.572 61.513 62.100 -0.026 0.000 1.007 552 T CB 1.713 70.548 68.868 -0.055 0.000 1.186 552 T HN -0.038 nan 8.240 nan 0.000 0.499 553 N N 0.382 119.076 118.700 -0.011 0.000 2.714 553 N HA -0.130 4.638 4.740 0.047 0.000 0.253 553 N C 1.125 176.627 175.510 -0.013 0.000 1.024 553 N CA 1.993 55.036 53.050 -0.012 0.000 0.726 553 N CB -1.548 36.927 38.487 -0.020 0.000 0.908 553 N HN 1.852 nan 8.380 nan 0.000 0.542 554 G N -1.211 107.574 108.800 -0.025 0.000 2.168 554 G HA2 -0.373 3.615 3.960 0.047 0.000 0.263 554 G HA3 -0.373 3.615 3.960 0.047 0.000 0.263 554 G C 0.808 175.686 174.900 -0.037 0.000 0.977 554 G CA 0.629 45.709 45.100 -0.032 0.000 0.659 554 G HN 0.506 nan 8.290 nan 0.000 0.533 555 E N -0.039 120.138 120.200 -0.040 0.000 2.230 555 E HA 0.032 4.410 4.350 0.047 0.000 0.192 555 E C 2.381 178.943 176.600 -0.062 0.000 0.987 555 E CA 1.013 57.392 56.400 -0.036 0.000 0.841 555 E CB -0.014 29.676 29.700 -0.017 0.000 0.783 555 E HN 0.489 nan 8.360 nan 0.000 0.481 556 S N -0.176 115.459 115.700 -0.107 0.000 2.439 556 S HA -0.094 4.404 4.470 0.047 0.000 0.224 556 S C 1.525 176.037 174.600 -0.147 0.000 1.029 556 S CA 2.048 60.158 58.200 -0.150 0.000 0.946 556 S CB -0.078 62.949 63.200 -0.288 0.000 0.797 556 S HN 0.426 nan 8.310 nan 0.000 0.504 557 T N -1.227 113.242 114.554 -0.143 0.000 10.665 557 T HA -0.272 4.105 4.350 0.047 0.000 0.384 557 T C 0.398 175.014 174.700 -0.141 0.000 1.689 557 T CA 1.370 63.405 62.100 -0.109 0.000 2.678 557 T CB -2.665 66.167 68.868 -0.061 0.000 2.663 557 T HN 1.307 nan 8.240 nan 0.000 0.987 558 A N 2.904 125.587 122.820 -0.229 0.000 2.498 558 A HA 0.447 4.795 4.320 0.047 0.000 0.239 558 A C 1.578 178.973 177.584 -0.315 0.000 1.068 558 A CA 0.507 52.388 52.037 -0.259 0.000 0.766 558 A CB 0.135 18.895 19.000 -0.401 0.000 1.003 558 A HN 0.695 nan 8.150 nan 0.000 0.497 559 D N 2.367 122.703 120.400 -0.107 0.000 2.158 559 D HA -0.246 4.422 4.640 0.047 0.000 0.197 559 D C 1.520 177.815 176.300 -0.008 0.000 0.995 559 D CA 1.936 55.923 54.000 -0.023 0.000 0.846 559 D CB -0.481 40.366 40.800 0.079 0.000 0.941 559 D HN 0.922 nan 8.370 nan 0.000 0.456 560 W N 1.237 122.571 121.300 0.058 0.000 2.584 560 W HA 0.430 5.115 4.660 0.042 0.000 0.264 560 W C 1.427 177.992 176.519 0.077 0.000 1.264 560 W CA 0.548 57.931 57.345 0.064 0.000 1.306 560 W CB -0.476 29.028 29.460 0.074 0.000 1.110 560 W HN 0.054 nan 8.180 nan 0.000 0.606 561 A N 0.675 123.032 122.820 -0.771 0.000 2.303 561 A HA 0.094 4.442 4.320 0.047 0.000 0.217 561 A C 2.021 179.446 177.584 -0.265 0.000 1.205 561 A CA -0.004 51.668 52.037 -0.608 0.000 0.875 561 A CB -0.342 17.984 19.000 -1.123 0.000 0.910 561 A HN 0.132 nan 8.150 nan 0.000 0.501 562 K N 0.523 120.795 120.400 -0.213 0.000 2.052 562 K HA -0.185 4.163 4.320 0.047 0.000 0.215 562 K C 0.764 177.334 176.600 -0.050 0.000 1.053 562 K CA 1.781 58.002 56.287 -0.110 0.000 0.934 562 K CB -0.084 32.374 32.500 -0.069 0.000 0.717 562 K HN 0.417 nan 8.250 nan 0.000 0.450 563 N N 0.521 119.212 118.700 -0.016 0.000 2.270 563 N HA 0.072 4.840 4.740 0.047 0.000 0.198 563 N C -0.205 175.327 175.510 0.037 0.000 1.117 563 N CA 0.083 53.138 53.050 0.008 0.000 0.845 563 N CB 0.303 38.798 38.487 0.013 0.000 0.980 563 N HN 0.114 nan 8.380 nan 0.000 0.486 564 L N 1.062 122.327 121.223 0.069 0.000 2.453 564 L HA 0.132 4.500 4.340 0.047 0.000 0.272 564 L C 0.854 177.807 176.870 0.138 0.000 1.182 564 L CA 0.441 55.383 54.840 0.170 0.000 0.858 564 L CB 0.387 42.615 42.059 0.282 0.000 1.120 564 L HN -0.204 nan 8.230 nan 0.000 0.474 565 K N 2.923 123.421 120.400 0.164 0.000 2.324 565 K HA 0.310 4.658 4.320 0.047 0.000 0.253 565 K C 0.515 177.208 176.600 0.156 0.000 0.932 565 K CA -0.642 55.697 56.287 0.087 0.000 0.799 565 K CB 2.011 34.522 32.500 0.017 0.000 1.154 565 K HN 0.483 nan 8.250 nan 0.000 0.425 566 R N 0.967 121.495 120.500 0.047 0.000 2.091 566 R HA -0.099 4.269 4.340 0.047 0.000 0.238 566 R C 1.311 177.639 176.300 0.046 0.000 1.136 566 R CA 1.281 57.383 56.100 0.004 0.000 0.959 566 R CB 0.143 30.275 30.300 -0.280 0.000 0.856 566 R HN 0.560 nan 8.270 nan 0.000 0.437 567 E N 0.711 120.903 120.200 -0.014 0.000 2.396 567 E HA -0.156 4.222 4.350 0.047 0.000 0.200 567 E C 0.418 176.980 176.600 -0.063 0.000 1.023 567 E CA 0.927 57.310 56.400 -0.028 0.000 0.857 567 E CB -0.071 29.609 29.700 -0.033 0.000 0.775 567 E HN 0.297 nan 8.360 nan 0.000 0.525 568 D N -0.803 119.519 120.400 -0.129 0.000 2.328 568 D HA 0.025 4.693 4.640 0.047 0.000 0.226 568 D C -0.187 175.744 176.300 -0.615 0.000 1.066 568 D CA 0.242 54.027 54.000 -0.359 0.000 0.861 568 D CB -0.047 40.474 40.800 -0.465 0.000 0.912 568 D HN 0.041 nan 8.370 nan 0.000 0.521 569 F N 0.104 120.043 119.950 -0.017 0.000 2.579 569 F HA 0.511 5.055 4.527 0.030 0.000 0.324 569 F C 0.720 176.517 175.800 -0.005 0.000 1.058 569 F CA -0.954 57.048 58.000 0.003 0.000 0.944 569 F CB 1.679 40.709 39.000 0.051 0.000 1.245 569 F HN -0.497 nan 8.300 nan 0.000 0.477 570 R N 1.233 121.856 120.500 0.204 0.000 2.774 570 R HA 0.642 5.010 4.340 0.047 0.000 0.272 570 R C -1.585 174.794 176.300 0.132 0.000 1.000 570 R CA -0.977 55.197 56.100 0.123 0.000 0.906 570 R CB 2.277 32.623 30.300 0.076 0.000 1.227 570 R HN 0.604 nan 8.270 nan 0.000 0.468 571 L N 2.348 123.636 121.223 0.108 0.000 2.325 571 L HA 0.572 4.940 4.340 0.047 0.000 0.278 571 L C -0.046 176.889 176.870 0.108 0.000 1.023 571 L CA -0.871 54.034 54.840 0.109 0.000 0.811 571 L CB 1.145 43.265 42.059 0.102 0.000 1.249 571 L HN 0.239 nan 8.230 nan 0.000 0.431 572 L N 2.137 123.442 121.223 0.137 0.000 2.275 572 L HA 0.438 4.805 4.340 0.047 0.000 0.288 572 L C -0.436 176.506 176.870 0.119 0.000 1.046 572 L CA -0.498 54.448 54.840 0.177 0.000 0.805 572 L CB 1.393 43.636 42.059 0.305 0.000 1.193 572 L HN 0.709 nan 8.230 nan 0.000 0.426 573 c N 2.651 121.287 118.600 0.060 0.000 2.335 573 c HA 0.322 4.920 4.570 0.047 0.000 0.363 573 c C 1.918 175.924 174.090 -0.140 0.000 1.198 573 c CA -0.842 55.451 56.329 -0.061 0.000 2.279 573 c CB 1.120 43.595 42.510 -0.060 0.000 2.334 573 c HN 0.806 nan 8.230 nan 0.000 0.559 574 L N 1.275 122.312 121.223 -0.311 0.000 2.291 574 L HA -0.071 4.297 4.340 0.047 0.000 0.214 574 L C 1.764 178.531 176.870 -0.173 0.000 1.120 574 L CA 1.224 55.790 54.840 -0.457 0.000 0.799 574 L CB -0.503 41.275 42.059 -0.468 0.000 0.925 574 L HN 0.817 nan 8.230 nan 0.000 0.446 575 D N -0.216 120.130 120.400 -0.089 0.000 2.323 575 D HA 0.033 4.701 4.640 0.047 0.000 0.239 575 D C 1.409 177.733 176.300 0.040 0.000 1.129 575 D CA 0.598 54.585 54.000 -0.021 0.000 0.865 575 D CB -0.032 40.750 40.800 -0.030 0.000 0.913 575 D HN 0.230 nan 8.370 nan 0.000 0.517 576 G N -0.927 107.930 108.800 0.094 0.000 2.184 576 G HA2 -0.289 3.699 3.960 0.047 0.000 0.264 576 G HA3 -0.289 3.699 3.960 0.047 0.000 0.264 576 G C 0.543 175.506 174.900 0.105 0.000 0.975 576 G CA 0.597 45.781 45.100 0.140 0.000 0.642 576 G HN 0.540 nan 8.290 nan 0.000 0.536 577 T N -0.081 114.517 114.554 0.073 0.000 2.862 577 T HA 0.677 5.055 4.350 0.047 0.000 0.276 577 T C 0.427 175.167 174.700 0.068 0.000 0.974 577 T CA -0.218 61.915 62.100 0.056 0.000 0.966 577 T CB 0.687 69.573 68.868 0.029 0.000 1.072 577 T HN 0.342 nan 8.240 nan 0.000 0.538 578 R N 1.480 122.013 120.500 0.055 0.000 2.483 578 R HA 0.461 4.829 4.340 0.047 0.000 0.303 578 R C -0.891 175.438 176.300 0.049 0.000 0.987 578 R CA -0.620 55.516 56.100 0.060 0.000 0.881 578 R CB 1.596 31.930 30.300 0.056 0.000 1.177 578 R HN 0.406 nan 8.270 nan 0.000 0.451 579 K N 2.476 122.909 120.400 0.054 0.000 2.281 579 K HA 0.505 4.853 4.320 0.047 0.000 0.242 579 K C -2.571 174.066 176.600 0.061 0.000 0.971 579 K CA -2.208 54.110 56.287 0.051 0.000 0.834 579 K CB 1.802 34.330 32.500 0.048 0.000 1.181 579 K HN 0.178 nan 8.250 nan 0.000 0.435 580 P HA -0.083 nan 4.420 nan 0.000 0.270 580 P C 0.607 177.953 177.300 0.077 0.000 1.223 580 P CA -0.338 62.795 63.100 0.056 0.000 0.785 580 P CB 0.549 32.278 31.700 0.049 0.000 0.923 581 V N -0.495 119.451 119.914 0.053 0.000 3.305 581 V HA -0.144 4.004 4.120 0.047 0.000 0.269 581 V C 1.469 177.705 176.094 0.237 0.000 1.157 581 V CA 2.151 64.498 62.300 0.078 0.000 1.157 581 V CB -2.051 29.716 31.823 -0.094 0.000 0.772 581 V HN 0.636 nan 8.190 nan 0.000 0.498 582 T N -1.886 112.803 114.554 0.226 0.000 2.951 582 T HA -0.020 4.358 4.350 0.047 0.000 0.268 582 T C 1.214 176.049 174.700 0.225 0.000 1.073 582 T CA 1.209 63.520 62.100 0.352 0.000 1.134 582 T CB -0.361 68.655 68.868 0.246 0.000 0.884 582 T HN 0.476 nan 8.240 nan 0.000 0.479 583 E N 0.940 121.234 120.200 0.157 0.000 2.304 583 E HA 0.593 4.971 4.350 0.047 0.000 0.212 583 E C 1.523 178.194 176.600 0.117 0.000 1.185 583 E CA -0.057 56.409 56.400 0.111 0.000 1.326 583 E CB -0.388 29.357 29.700 0.076 0.000 1.283 583 E HN 0.589 nan 8.360 nan 0.000 0.440 584 A N 0.117 123.029 122.820 0.153 0.000 1.972 584 A HA -0.211 4.137 4.320 0.047 0.000 0.219 584 A C 1.982 179.706 177.584 0.233 0.000 1.169 584 A CA 0.967 53.107 52.037 0.172 0.000 0.635 584 A CB -0.130 18.971 19.000 0.170 0.000 0.810 584 A HN 0.175 nan 8.150 nan 0.000 0.446 585 Q N 0.608 120.502 119.800 0.157 0.000 2.197 585 Q HA -0.145 4.223 4.340 0.047 0.000 0.207 585 Q C 2.070 178.214 176.000 0.240 0.000 0.984 585 Q CA 2.046 57.952 55.803 0.171 0.000 0.869 585 Q CB -0.389 28.390 28.738 0.069 0.000 0.906 585 Q HN 0.784 nan 8.270 nan 0.000 0.426 586 S N -3.377 112.383 115.700 0.100 0.000 2.559 586 S HA 0.157 4.655 4.470 0.047 0.000 0.226 586 S C 0.642 175.152 174.600 -0.151 0.000 1.000 586 S CA -0.114 58.063 58.200 -0.038 0.000 0.948 586 S CB 0.081 63.272 63.200 -0.015 0.000 0.870 586 S HN 0.272 nan 8.310 nan 0.000 0.497 587 c N 4.495 123.033 118.600 -0.103 0.000 3.465 587 c HA 0.522 5.120 4.570 0.047 0.000 0.193 587 c C -0.266 173.787 174.090 -0.062 0.000 1.515 587 c CA -0.558 55.703 56.329 -0.114 0.000 1.340 587 c CB -1.342 41.161 42.510 -0.012 0.000 1.928 587 c HN 0.724 nan 8.230 nan 0.000 0.510 588 H N 0.179 119.233 119.070 -0.027 0.000 2.797 588 H HA 0.473 5.063 4.556 0.056 0.000 0.362 588 H C 0.175 175.459 175.328 -0.074 0.000 1.183 588 H CA -0.900 55.134 56.048 -0.023 0.000 1.197 588 H CB 0.920 30.673 29.762 -0.015 0.000 1.835 588 H HN 0.275 nan 8.280 nan 0.000 0.567 589 L N -0.137 121.144 121.223 0.096 0.000 2.416 589 L HA 0.401 4.769 4.340 0.047 0.000 0.216 589 L C 0.811 177.704 176.870 0.038 0.000 1.098 589 L CA 0.821 55.639 54.840 -0.037 0.000 0.840 589 L CB 0.102 42.140 42.059 -0.035 0.000 0.981 589 L HN 0.814 nan 8.230 nan 0.000 0.462 590 A N -0.516 122.393 122.820 0.148 0.000 2.481 590 A HA 0.441 4.789 4.320 0.047 0.000 0.295 590 A C -1.571 175.957 177.584 -0.093 0.000 0.986 590 A CA -0.323 51.749 52.037 0.060 0.000 0.617 590 A CB 0.800 19.780 19.000 -0.034 0.000 1.364 590 A HN -0.173 nan 8.150 nan 0.000 0.452 591 V N 0.152 119.950 119.914 -0.195 0.000 2.398 591 V HA 0.875 5.023 4.120 0.047 0.000 0.286 591 V C 0.254 176.116 176.094 -0.386 0.000 1.026 591 V CA 0.296 62.410 62.300 -0.309 0.000 0.868 591 V CB 0.817 32.463 31.823 -0.294 0.000 0.982 591 V HN 2.357 nan 8.190 nan 0.000 0.443 592 A N 7.944 130.408 122.820 -0.594 0.000 2.312 592 A HA 0.947 5.295 4.320 0.047 0.000 0.328 592 A C -2.621 174.535 177.584 -0.713 0.000 1.158 592 A CA -2.003 49.557 52.037 -0.794 0.000 0.821 592 A CB 1.071 19.431 19.000 -1.068 0.000 1.170 592 A HN 0.822 nan 8.150 nan 0.000 0.490 593 P HA 0.107 nan 4.420 nan 0.000 0.275 593 P C -0.705 176.641 177.300 0.078 0.000 1.227 593 P CA -0.447 62.525 63.100 -0.213 0.000 0.781 593 P CB 0.534 32.126 31.700 -0.179 0.000 0.906 594 N N 1.210 120.056 118.700 0.243 0.000 2.374 594 N HA 0.001 4.769 4.740 0.047 0.000 0.241 594 N C 0.550 176.448 175.510 0.646 0.000 1.262 594 N CA 0.256 53.595 53.050 0.482 0.000 0.880 594 N CB -0.270 38.426 38.487 0.348 0.000 1.105 594 N HN 0.478 nan 8.380 nan 0.000 0.438 595 H N -0.393 118.926 119.070 0.415 0.000 2.771 595 H HA 0.387 4.971 4.556 0.046 0.000 0.364 595 H C -0.122 175.357 175.328 0.252 0.000 1.133 595 H CA -0.394 55.851 56.048 0.330 0.000 1.423 595 H CB 0.680 30.612 29.762 0.282 0.000 1.425 595 H HN 0.565 nan 8.280 nan 0.000 0.606 596 A N 2.291 125.269 122.820 0.263 0.000 2.556 596 A HA 0.432 4.780 4.320 0.047 0.000 0.294 596 A C -0.867 176.789 177.584 0.119 0.000 1.091 596 A CA -0.696 51.417 52.037 0.125 0.000 0.704 596 A CB 1.281 20.170 19.000 -0.185 0.000 1.300 596 A HN 0.439 nan 8.150 nan 0.000 0.406 597 V N 1.488 121.500 119.914 0.163 0.000 2.583 597 V HA 0.480 4.628 4.120 0.047 0.000 0.287 597 V C 0.466 176.583 176.094 0.038 0.000 1.051 597 V CA 0.189 62.587 62.300 0.165 0.000 1.010 597 V CB 0.935 32.972 31.823 0.357 0.000 0.988 597 V HN 1.202 nan 8.190 nan 0.000 0.478 598 V N 2.347 122.238 119.914 -0.037 0.000 3.126 598 V HA 1.096 5.244 4.120 0.047 0.000 0.314 598 V C -0.349 175.691 176.094 -0.090 0.000 1.138 598 V CA -0.123 62.145 62.300 -0.054 0.000 1.034 598 V CB 2.188 33.976 31.823 -0.058 0.000 1.075 598 V HN 1.128 nan 8.190 nan 0.000 0.442 599 S N 0.912 116.574 115.700 -0.063 0.000 2.636 599 S HA 0.568 5.066 4.470 0.047 0.000 0.266 599 S C -0.891 173.684 174.600 -0.040 0.000 1.147 599 S CA -1.130 57.031 58.200 -0.066 0.000 0.815 599 S CB 1.401 64.583 63.200 -0.030 0.000 1.119 599 S HN 1.060 nan 8.310 nan 0.000 0.470 600 R N 0.844 121.323 120.500 -0.035 0.000 2.594 600 R HA 0.384 4.752 4.340 0.047 0.000 0.272 600 R C 1.606 177.903 176.300 -0.004 0.000 1.074 600 R CA 0.492 56.578 56.100 -0.023 0.000 1.105 600 R CB 0.585 30.870 30.300 -0.024 0.000 1.008 600 R HN 0.841 nan 8.270 nan 0.000 0.472 601 S N 1.600 117.301 115.700 0.001 0.000 2.383 601 S HA -0.206 4.292 4.470 0.047 0.000 0.229 601 S C 1.187 175.792 174.600 0.008 0.000 1.030 601 S CA 1.625 59.832 58.200 0.011 0.000 1.002 601 S CB -0.247 62.962 63.200 0.016 0.000 0.829 601 S HN 0.840 nan 8.310 nan 0.000 0.467 602 D N 0.508 120.910 120.400 0.003 0.000 2.378 602 D HA -0.081 4.587 4.640 0.047 0.000 0.227 602 D C 1.406 177.703 176.300 -0.005 0.000 1.012 602 D CA 0.340 54.338 54.000 -0.003 0.000 0.905 602 D CB -0.055 40.745 40.800 -0.001 0.000 0.895 602 D HN 0.257 nan 8.370 nan 0.000 0.532 603 R N -0.339 120.168 120.500 0.011 0.000 2.469 603 R HA 0.321 4.689 4.340 0.047 0.000 0.250 603 R C 2.023 178.364 176.300 0.069 0.000 0.909 603 R CA 0.611 56.735 56.100 0.039 0.000 1.050 603 R CB -0.174 30.151 30.300 0.043 0.000 1.256 603 R HN 0.167 nan 8.270 nan 0.000 0.550 604 A N 1.661 124.508 122.820 0.045 0.000 1.903 604 A HA -0.208 4.140 4.320 0.047 0.000 0.219 604 A C 2.271 179.896 177.584 0.067 0.000 1.191 604 A CA 2.346 54.415 52.037 0.054 0.000 0.638 604 A CB -0.582 18.442 19.000 0.039 0.000 0.823 604 A HN 0.286 nan 8.150 nan 0.000 0.451 605 A N -1.725 121.128 122.820 0.055 0.000 1.902 605 A HA -0.220 4.128 4.320 0.047 0.000 0.217 605 A C 2.166 179.797 177.584 0.078 0.000 1.181 605 A CA 1.771 53.839 52.037 0.052 0.000 0.623 605 A CB -0.961 18.052 19.000 0.022 0.000 0.818 605 A HN 0.785 nan 8.150 nan 0.000 0.443 606 H N -0.402 118.663 119.070 -0.009 0.000 2.357 606 H HA -0.082 4.502 4.556 0.047 0.000 0.301 606 H C 2.084 177.458 175.328 0.076 0.000 1.082 606 H CA 1.944 58.000 56.048 0.014 0.000 1.342 606 H CB 0.062 29.817 29.762 -0.012 0.000 1.389 606 H HN 0.232 nan 8.280 nan 0.000 0.511 607 V N 1.289 121.263 119.914 0.100 0.000 2.343 607 V HA -0.234 3.914 4.120 0.047 0.000 0.247 607 V C 2.526 178.687 176.094 0.113 0.000 1.051 607 V CA 2.183 64.546 62.300 0.105 0.000 1.036 607 V CB -0.581 31.325 31.823 0.138 0.000 0.654 607 V HN 0.475 nan 8.190 nan 0.000 0.451 608 E N -0.020 120.239 120.200 0.099 0.000 2.058 608 E HA -0.337 4.041 4.350 0.047 0.000 0.194 608 E C 2.320 178.974 176.600 0.090 0.000 0.997 608 E CA 1.967 58.431 56.400 0.107 0.000 0.801 608 E CB -0.179 29.572 29.700 0.084 0.000 0.746 608 E HN 0.740 nan 8.360 nan 0.000 0.450 609 Q N 0.219 120.043 119.800 0.040 0.000 2.050 609 Q HA -0.148 4.220 4.340 0.047 0.000 0.202 609 Q C 2.188 178.217 176.000 0.049 0.000 0.980 609 Q CA 1.824 57.644 55.803 0.027 0.000 0.840 609 Q CB -0.010 28.721 28.738 -0.011 0.000 0.898 609 Q HN 0.247 nan 8.270 nan 0.000 0.424 610 V N 0.868 120.783 119.914 0.002 0.000 2.515 610 V HA -0.225 3.923 4.120 0.047 0.000 0.250 610 V C 2.269 178.484 176.094 0.202 0.000 1.058 610 V CA 1.067 63.418 62.300 0.085 0.000 1.064 610 V CB -0.401 31.424 31.823 0.003 0.000 0.675 610 V HN 0.326 nan 8.190 nan 0.000 0.461 611 L N -0.848 120.501 121.223 0.211 0.000 2.027 611 L HA -0.075 4.293 4.340 0.047 0.000 0.206 611 L C 2.199 179.182 176.870 0.188 0.000 1.074 611 L CA 1.719 56.714 54.840 0.259 0.000 0.745 611 L CB -0.757 41.492 42.059 0.317 0.000 0.898 611 L HN 0.213 nan 8.230 nan 0.000 0.433 612 L N -1.476 119.842 121.223 0.158 0.000 2.079 612 L HA -0.280 4.088 4.340 0.047 0.000 0.210 612 L C 2.615 179.561 176.870 0.128 0.000 1.081 612 L CA 1.337 56.250 54.840 0.122 0.000 0.752 612 L CB -0.624 41.496 42.059 0.101 0.000 0.896 612 L HN 0.411 nan 8.230 nan 0.000 0.433 613 H N -0.280 118.817 119.070 0.046 0.000 2.276 613 H HA -0.145 4.439 4.556 0.047 0.000 0.301 613 H C 2.306 177.644 175.328 0.018 0.000 1.073 613 H CA 1.523 57.584 56.048 0.021 0.000 1.311 613 H CB -0.010 29.768 29.762 0.027 0.000 1.379 613 H HN 0.117 nan 8.280 nan 0.000 0.494 614 Q N 0.312 120.097 119.800 -0.025 0.000 2.152 614 Q HA -0.248 4.120 4.340 0.047 0.000 0.206 614 Q C 2.416 178.389 176.000 -0.045 0.000 0.985 614 Q CA 2.075 57.899 55.803 0.035 0.000 0.863 614 Q CB -0.430 28.553 28.738 0.408 0.000 0.904 614 Q HN 0.814 nan 8.270 nan 0.000 0.422 615 Q N -0.143 119.628 119.800 -0.048 0.000 2.079 615 Q HA -0.079 4.289 4.340 0.047 0.000 0.200 615 Q C 1.928 177.830 176.000 -0.164 0.000 0.974 615 Q CA 1.576 57.303 55.803 -0.125 0.000 0.840 615 Q CB -0.243 28.494 28.738 -0.001 0.000 0.898 615 Q HN 0.269 nan 8.270 nan 0.000 0.430 616 A N 0.869 123.609 122.820 -0.134 0.000 2.024 616 A HA -0.104 4.244 4.320 0.047 0.000 0.220 616 A C 1.982 179.411 177.584 -0.259 0.000 1.164 616 A CA 1.376 53.331 52.037 -0.137 0.000 0.643 616 A CB -0.466 18.497 19.000 -0.062 0.000 0.806 616 A HN 0.495 nan 8.150 nan 0.000 0.451 617 L N -3.272 117.674 121.223 -0.462 0.000 2.357 617 L HA 0.165 4.532 4.340 0.047 0.000 0.211 617 L C 0.895 177.238 176.870 -0.877 0.000 1.075 617 L CA 0.530 54.908 54.840 -0.770 0.000 0.830 617 L CB 0.011 41.319 42.059 -1.252 0.000 0.996 617 L HN 0.383 nan 8.230 nan 0.000 0.467 618 F N -0.450 119.358 119.950 -0.237 0.000 2.775 618 F HA 0.399 4.954 4.527 0.046 0.000 0.313 618 F C 1.263 176.704 175.800 -0.599 0.000 1.121 618 F CA -0.708 57.087 58.000 -0.342 0.000 1.206 618 F CB -0.305 38.510 39.000 -0.309 0.000 1.052 618 F HN -0.154 nan 8.300 nan 0.000 0.524 619 G N 0.150 108.714 108.800 -0.393 0.000 2.531 619 G HA2 0.150 4.138 3.960 0.047 0.000 0.253 619 G HA3 0.150 4.138 3.960 0.047 0.000 0.253 619 G C 1.009 175.812 174.900 -0.162 0.000 1.439 619 G CA -0.256 44.568 45.100 -0.460 0.000 1.056 619 G HN 0.049 nan 8.290 nan 0.000 0.555 620 K N -0.459 119.985 120.400 0.072 0.000 2.113 620 K HA -0.079 4.269 4.320 0.047 0.000 0.208 620 K C 1.079 177.669 176.600 -0.017 0.000 1.047 620 K CA 1.783 58.101 56.287 0.051 0.000 0.928 620 K CB 0.049 32.592 32.500 0.072 0.000 0.716 620 K HN 0.347 nan 8.250 nan 0.000 0.446 621 N N -0.348 118.333 118.700 -0.031 0.000 2.365 621 N HA 0.169 4.937 4.740 0.047 0.000 0.257 621 N C -0.488 174.980 175.510 -0.069 0.000 1.287 621 N CA 0.235 53.259 53.050 -0.043 0.000 0.882 621 N CB 0.963 39.432 38.487 -0.030 0.000 1.250 621 N HN 0.184 nan 8.380 nan 0.000 0.507 622 G N 0.753 109.491 108.800 -0.105 0.000 2.559 622 G HA2 -0.006 3.982 3.960 0.047 0.000 0.235 622 G HA3 -0.006 3.982 3.960 0.047 0.000 0.235 622 G C 1.121 175.942 174.900 -0.131 0.000 1.266 622 G CA -0.105 44.904 45.100 -0.152 0.000 0.847 622 G HN -0.045 nan 8.290 nan 0.000 0.583 623 K N 0.641 120.949 120.400 -0.154 0.000 2.059 623 K HA -0.119 4.229 4.320 0.047 0.000 0.212 623 K C 1.875 178.417 176.600 -0.095 0.000 1.050 623 K CA 1.937 58.155 56.287 -0.116 0.000 0.927 623 K CB 0.021 32.440 32.500 -0.134 0.000 0.714 623 K HN 0.486 nan 8.250 nan 0.000 0.447 624 N N -0.859 117.759 118.700 -0.136 0.000 2.236 624 N HA 0.006 4.774 4.740 0.047 0.000 0.196 624 N C 1.080 176.626 175.510 0.061 0.000 1.114 624 N CA 0.157 53.193 53.050 -0.023 0.000 0.859 624 N CB -0.354 38.151 38.487 0.030 0.000 0.982 624 N HN 0.198 nan 8.380 nan 0.000 0.493 625 c N 2.965 121.561 118.600 -0.007 0.000 6.720 625 c HA -0.045 4.553 4.570 0.047 0.000 0.286 625 c C -0.159 173.924 174.090 -0.011 0.000 1.166 625 c CA 1.176 57.500 56.329 -0.007 0.000 1.957 625 c CB -0.968 41.484 42.510 -0.095 0.000 1.797 625 c HN 0.259 nan 8.230 nan 0.000 0.322 626 P HA -0.218 nan 4.420 nan 0.000 0.222 626 P C 0.871 178.171 177.300 -0.001 0.000 1.155 626 P CA 2.895 65.978 63.100 -0.029 0.000 0.890 626 P CB -0.604 31.080 31.700 -0.028 0.000 0.790 627 D N -0.257 120.152 120.400 0.016 0.000 2.097 627 D HA -0.103 4.564 4.640 0.047 0.000 0.197 627 D C 1.963 178.298 176.300 0.059 0.000 0.984 627 D CA 1.210 55.228 54.000 0.030 0.000 0.826 627 D CB -0.084 40.731 40.800 0.026 0.000 0.973 627 D HN 0.401 nan 8.370 nan 0.000 0.460 628 K N -1.304 119.158 120.400 0.102 0.000 2.312 628 K HA 0.167 4.515 4.320 0.047 0.000 0.206 628 K C 0.036 176.780 176.600 0.239 0.000 1.121 628 K CA -0.069 56.310 56.287 0.153 0.000 0.923 628 K CB 1.359 33.966 32.500 0.178 0.000 1.162 628 K HN -0.013 nan 8.250 nan 0.000 0.478 629 F N 0.380 120.367 119.950 0.062 0.000 2.628 629 F HA 0.320 4.876 4.527 0.047 0.000 0.309 629 F C -1.848 173.935 175.800 -0.028 0.000 1.108 629 F CA -1.108 56.874 58.000 -0.030 0.000 0.971 629 F CB 1.561 40.456 39.000 -0.174 0.000 1.279 629 F HN -0.068 nan 8.300 nan 0.000 0.441 630 c N 7.015 125.047 118.600 -0.946 0.000 2.344 630 c HA 0.353 4.950 4.570 0.047 0.000 0.326 630 c C 1.554 174.936 174.090 -1.179 0.000 1.201 630 c CA -0.816 55.045 56.329 -0.780 0.000 1.410 630 c CB 0.519 42.773 42.510 -0.426 0.000 2.070 630 c HN 1.029 nan 8.230 nan 0.000 0.445 631 L N 1.352 121.882 121.223 -1.156 0.000 2.081 631 L HA -0.114 4.254 4.340 0.047 0.000 0.212 631 L C 1.392 177.811 176.870 -0.751 0.000 1.080 631 L CA 2.013 56.147 54.840 -1.177 0.000 0.754 631 L CB -0.132 41.038 42.059 -1.481 0.000 0.893 631 L HN 0.690 nan 8.230 nan 0.000 0.433 632 F N -0.490 119.193 119.950 -0.444 0.000 2.732 632 F HA 0.173 4.729 4.527 0.048 0.000 0.303 632 F C 0.772 176.463 175.800 -0.183 0.000 1.110 632 F CA -0.160 57.673 58.000 -0.278 0.000 1.355 632 F CB -0.495 38.352 39.000 -0.254 0.000 1.081 632 F HN -0.146 nan 8.300 nan 0.000 0.565 633 K N -0.132 120.202 120.400 -0.110 0.000 2.267 633 K HA 0.598 4.946 4.320 0.047 0.000 0.246 633 K C 0.420 176.975 176.600 -0.074 0.000 0.954 633 K CA -0.303 55.936 56.287 -0.080 0.000 0.824 633 K CB 1.707 34.132 32.500 -0.124 0.000 1.167 633 K HN -0.091 nan 8.250 nan 0.000 0.431 634 S N 0.144 115.837 115.700 -0.011 0.000 2.762 634 S HA 0.058 4.556 4.470 0.047 0.000 0.217 634 S C -1.309 173.318 174.600 0.044 0.000 0.752 634 S CA -0.474 57.739 58.200 0.022 0.000 1.029 634 S CB -1.073 62.165 63.200 0.064 0.000 1.502 634 S HN 0.682 nan 8.310 nan 0.000 0.510 635 E N 0.131 120.347 120.200 0.027 0.000 2.272 635 E HA -0.199 4.179 4.350 0.047 0.000 0.160 635 E C 0.168 176.806 176.600 0.063 0.000 1.627 635 E CA 0.812 57.232 56.400 0.034 0.000 0.641 635 E CB -2.777 26.942 29.700 0.031 0.000 1.060 635 E HN 0.637 nan 8.360 nan 0.000 0.324 636 T N 0.107 114.700 114.554 0.065 0.000 3.970 636 T HA -0.276 4.102 4.350 0.047 0.000 0.361 636 T C 0.436 175.230 174.700 0.158 0.000 0.758 636 T CA 1.847 64.008 62.100 0.103 0.000 1.940 636 T CB -0.747 68.179 68.868 0.098 0.000 1.821 636 T HN 0.652 nan 8.240 nan 0.000 0.818 637 K N -0.188 120.298 120.400 0.143 0.000 2.567 637 K HA 0.225 4.573 4.320 0.047 0.000 0.218 637 K C 0.618 177.324 176.600 0.177 0.000 1.440 637 K CA 0.138 56.526 56.287 0.169 0.000 0.995 637 K CB 0.491 33.081 32.500 0.150 0.000 1.186 637 K HN 0.506 nan 8.250 nan 0.000 0.593 638 N N 1.923 120.719 118.700 0.160 0.000 2.708 638 N HA -0.169 4.599 4.740 0.047 0.000 0.255 638 N C -1.256 174.372 175.510 0.196 0.000 1.046 638 N CA 0.019 53.177 53.050 0.181 0.000 0.715 638 N CB -1.001 37.612 38.487 0.210 0.000 0.895 638 N HN 0.150 nan 8.380 nan 0.000 0.545 639 L N 1.328 122.657 121.223 0.176 0.000 2.260 639 L HA 0.308 4.676 4.340 0.047 0.000 0.289 639 L C 1.597 178.575 176.870 0.181 0.000 1.057 639 L CA -0.408 54.534 54.840 0.170 0.000 0.811 639 L CB 0.700 42.846 42.059 0.146 0.000 1.184 639 L HN 0.393 nan 8.230 nan 0.000 0.429 640 L N 1.805 123.112 121.223 0.140 0.000 3.271 640 L HA -0.325 4.043 4.340 0.047 0.000 0.385 640 L C -0.401 176.288 176.870 -0.302 0.000 0.696 640 L CA 1.433 56.282 54.840 0.014 0.000 3.118 640 L CB -1.035 41.082 42.059 0.097 0.000 0.639 640 L HN 0.421 nan 8.230 nan 0.000 0.752 641 F N -0.529 119.537 119.950 0.195 0.000 2.613 641 F HA 0.454 5.008 4.527 0.045 0.000 0.310 641 F C 0.508 176.387 175.800 0.132 0.000 1.085 641 F CA -0.935 57.175 58.000 0.184 0.000 0.945 641 F CB 0.918 40.035 39.000 0.194 0.000 1.298 641 F HN -0.175 nan 8.300 nan 0.000 0.455 642 N N 1.234 120.097 118.700 0.271 0.000 2.479 642 N HA 0.016 4.784 4.740 0.047 0.000 0.257 642 N C 0.314 175.878 175.510 0.091 0.000 1.232 642 N CA 0.203 53.330 53.050 0.127 0.000 0.920 642 N CB 0.782 39.258 38.487 -0.018 0.000 1.105 642 N HN 0.592 nan 8.380 nan 0.000 0.444 643 D N 0.192 120.629 120.400 0.062 0.000 2.348 643 D HA -0.102 4.566 4.640 0.047 0.000 0.216 643 D C 0.974 177.263 176.300 -0.019 0.000 0.970 643 D CA 0.793 54.817 54.000 0.041 0.000 0.889 643 D CB -0.038 40.784 40.800 0.038 0.000 0.912 643 D HN 0.574 nan 8.370 nan 0.000 0.524 644 N N -0.385 118.272 118.700 -0.072 0.000 2.270 644 N HA -0.049 4.719 4.740 0.047 0.000 0.198 644 N C -0.220 175.189 175.510 -0.169 0.000 1.117 644 N CA -0.049 52.934 53.050 -0.111 0.000 0.845 644 N CB -0.412 37.997 38.487 -0.130 0.000 0.980 644 N HN -0.271 nan 8.380 nan 0.000 0.486 645 T N 0.966 115.375 114.554 -0.242 0.000 2.853 645 T HA -0.020 4.358 4.350 0.047 0.000 0.298 645 T C 0.973 175.366 174.700 -0.512 0.000 0.978 645 T CA -0.045 61.784 62.100 -0.452 0.000 1.152 645 T CB 1.577 69.991 68.868 -0.756 0.000 0.914 645 T HN 0.289 nan 8.240 nan 0.000 0.539 646 E N 1.184 121.171 120.200 -0.354 0.000 2.086 646 E HA 0.018 4.396 4.350 0.047 0.000 0.190 646 E C 0.749 177.221 176.600 -0.213 0.000 0.975 646 E CA 0.572 56.849 56.400 -0.206 0.000 0.813 646 E CB 0.324 29.952 29.700 -0.120 0.000 0.768 646 E HN 0.862 nan 8.360 nan 0.000 0.457 647 c N -1.854 116.556 118.600 -0.317 0.000 3.275 647 c HA 0.551 5.149 4.570 0.047 0.000 0.340 647 c C -1.173 172.797 174.090 -0.200 0.000 1.366 647 c CA -1.392 54.833 56.329 -0.174 0.000 1.227 647 c CB 0.122 42.625 42.510 -0.011 0.000 1.512 647 c HN 0.128 nan 8.230 nan 0.000 0.461 648 L N 2.289 123.488 121.223 -0.040 0.000 2.289 648 L HA 0.705 5.073 4.340 0.047 0.000 0.285 648 L C 0.651 177.553 176.870 0.054 0.000 1.049 648 L CA -0.038 54.821 54.840 0.031 0.000 0.804 648 L CB 1.389 43.527 42.059 0.132 0.000 1.195 648 L HN 1.052 nan 8.230 nan 0.000 0.428 649 A N 3.788 126.644 122.820 0.061 0.000 2.355 649 A HA 0.577 4.925 4.320 0.047 0.000 0.324 649 A C -0.554 177.076 177.584 0.076 0.000 1.117 649 A CA -0.819 51.251 52.037 0.055 0.000 0.785 649 A CB 0.965 19.984 19.000 0.031 0.000 1.254 649 A HN 0.681 nan 8.150 nan 0.000 0.453 650 K N 1.235 121.673 120.400 0.063 0.000 2.414 650 K HA 0.174 4.522 4.320 0.047 0.000 0.272 650 K C 0.432 177.079 176.600 0.077 0.000 0.993 650 K CA -0.151 56.176 56.287 0.068 0.000 0.964 650 K CB 0.559 33.089 32.500 0.051 0.000 0.925 650 K HN 0.623 nan 8.250 nan 0.000 0.487 651 L N 1.115 122.393 121.223 0.091 0.000 2.162 651 L HA 0.047 4.415 4.340 0.047 0.000 0.205 651 L C 0.850 177.776 176.870 0.094 0.000 1.086 651 L CA 0.559 55.470 54.840 0.119 0.000 0.778 651 L CB -0.511 41.637 42.059 0.148 0.000 0.928 651 L HN 1.038 nan 8.230 nan 0.000 0.446 652 G N 0.154 108.996 108.800 0.071 0.000 3.445 652 G HA2 0.057 4.045 3.960 0.047 0.000 0.634 652 G HA3 0.057 4.045 3.960 0.047 0.000 0.634 652 G C 0.630 175.565 174.900 0.058 0.000 0.909 652 G CA 0.018 45.150 45.100 0.054 0.000 0.740 652 G HN 0.754 nan 8.290 nan 0.000 0.441 653 G N 2.452 111.282 108.800 0.050 0.000 2.140 653 G HA2 -0.055 3.933 3.960 0.047 0.000 0.211 653 G HA3 -0.055 3.933 3.960 0.047 0.000 0.211 653 G C 0.682 175.617 174.900 0.058 0.000 1.013 653 G CA 0.497 45.625 45.100 0.047 0.000 0.705 653 G HN 1.972 nan 8.290 nan 0.000 0.508 654 R N -0.808 119.728 120.500 0.060 0.000 1.545 654 R HA -0.158 4.210 4.340 0.047 0.000 0.183 654 R C -1.992 174.353 176.300 0.075 0.000 0.533 654 R CA 1.281 57.420 56.100 0.066 0.000 0.364 654 R CB -1.356 28.975 30.300 0.051 0.000 1.620 654 R HN 0.528 nan 8.270 nan 0.000 0.571 655 P HA 0.069 nan 4.420 nan 0.000 0.275 655 P C 0.499 177.874 177.300 0.124 0.000 1.228 655 P CA -0.260 62.909 63.100 0.116 0.000 0.786 655 P CB 0.631 32.434 31.700 0.171 0.000 0.927 656 T N -0.434 114.178 114.554 0.096 0.000 2.729 656 T HA 0.091 4.469 4.350 0.047 0.000 0.298 656 T C 1.120 175.914 174.700 0.156 0.000 1.013 656 T CA -0.016 62.148 62.100 0.107 0.000 0.957 656 T CB -0.115 68.775 68.868 0.036 0.000 1.130 656 T HN 0.521 nan 8.240 nan 0.000 0.526 657 Y N -0.545 119.822 120.300 0.112 0.000 2.457 657 Y HA 0.278 4.855 4.550 0.046 0.000 0.292 657 Y C 2.073 178.089 175.900 0.193 0.000 1.125 657 Y CA 0.652 58.850 58.100 0.164 0.000 1.254 657 Y CB -0.605 37.916 38.460 0.101 0.000 1.012 657 Y HN 0.689 nan 8.280 nan 0.000 0.555 658 E N 0.879 120.648 120.200 -0.719 0.000 2.112 658 E HA -0.125 4.253 4.350 0.047 0.000 0.190 658 E C 1.804 178.324 176.600 -0.134 0.000 0.979 658 E CA 1.148 57.259 56.400 -0.482 0.000 0.814 658 E CB -0.067 29.334 29.700 -0.499 0.000 0.762 658 E HN 0.643 nan 8.360 nan 0.000 0.460 659 E N 0.188 120.342 120.200 -0.077 0.000 2.106 659 E HA -0.196 4.182 4.350 0.047 0.000 0.192 659 E C 1.722 178.347 176.600 0.042 0.000 0.984 659 E CA 0.862 57.260 56.400 -0.004 0.000 0.806 659 E CB -0.080 29.631 29.700 0.017 0.000 0.750 659 E HN 0.257 nan 8.360 nan 0.000 0.458 660 Y N 0.763 121.083 120.300 0.034 0.000 2.220 660 Y HA -0.108 4.471 4.550 0.047 0.000 0.291 660 Y C 1.750 177.716 175.900 0.109 0.000 1.129 660 Y CA 1.235 59.386 58.100 0.085 0.000 1.161 660 Y CB 0.072 38.611 38.460 0.132 0.000 0.997 660 Y HN -0.050 nan 8.280 nan 0.000 0.522 661 L N -0.317 120.995 121.223 0.149 0.000 2.240 661 L HA 0.160 4.527 4.340 0.047 0.000 0.211 661 L C 1.023 177.946 176.870 0.088 0.000 1.106 661 L CA 0.586 55.540 54.840 0.190 0.000 0.793 661 L CB -0.910 41.382 42.059 0.389 0.000 0.927 661 L HN 0.408 nan 8.230 nan 0.000 0.446 662 G N -0.654 108.162 108.800 0.027 0.000 2.777 662 G HA2 -0.212 3.776 3.960 0.047 0.000 0.686 662 G HA3 -0.212 3.776 3.960 0.047 0.000 0.686 662 G C 0.405 175.326 174.900 0.036 0.000 1.177 662 G CA -0.253 44.851 45.100 0.007 0.000 0.775 662 G HN 0.054 nan 8.290 nan 0.000 0.613 663 T N 0.638 115.198 114.554 0.010 0.000 2.833 663 T HA -0.097 4.280 4.350 0.047 0.000 0.269 663 T C 1.896 176.613 174.700 0.027 0.000 1.054 663 T CA 1.951 64.058 62.100 0.011 0.000 1.135 663 T CB -0.101 68.767 68.868 -0.001 0.000 0.869 663 T HN 0.724 nan 8.240 nan 0.000 0.466 664 E N 0.034 120.255 120.200 0.036 0.000 2.033 664 E HA -0.215 4.163 4.350 0.047 0.000 0.199 664 E C 2.004 178.662 176.600 0.097 0.000 1.011 664 E CA 1.335 57.763 56.400 0.047 0.000 0.815 664 E CB -0.214 29.505 29.700 0.032 0.000 0.755 664 E HN 0.560 nan 8.360 nan 0.000 0.451 665 Y N 0.428 120.707 120.300 -0.035 0.000 2.314 665 Y HA -0.106 4.473 4.550 0.048 0.000 0.293 665 Y C 1.998 177.881 175.900 -0.028 0.000 1.129 665 Y CA 0.704 58.782 58.100 -0.036 0.000 1.201 665 Y CB -0.248 38.194 38.460 -0.031 0.000 0.999 665 Y HN -0.093 nan 8.280 nan 0.000 0.541 666 V N 0.114 120.012 119.914 -0.027 0.000 2.332 666 V HA -0.338 3.809 4.120 0.047 0.000 0.248 666 V C 2.436 178.467 176.094 -0.106 0.000 1.055 666 V CA 2.605 64.867 62.300 -0.063 0.000 1.038 666 V CB -1.351 30.512 31.823 0.065 0.000 0.651 666 V HN 0.646 nan 8.190 nan 0.000 0.450 667 T N -1.559 112.964 114.554 -0.052 0.000 2.951 667 T HA 0.004 4.382 4.350 0.047 0.000 0.268 667 T C 1.918 176.569 174.700 -0.082 0.000 1.073 667 T CA 1.121 63.194 62.100 -0.045 0.000 1.134 667 T CB -0.296 68.565 68.868 -0.012 0.000 0.884 667 T HN 0.451 nan 8.240 nan 0.000 0.479 668 A N 1.869 124.632 122.820 -0.096 0.000 1.877 668 A HA 0.116 4.464 4.320 0.047 0.000 0.216 668 A C 2.309 179.782 177.584 -0.185 0.000 1.186 668 A CA 1.318 53.304 52.037 -0.085 0.000 0.620 668 A CB -0.818 18.195 19.000 0.021 0.000 0.822 668 A HN 0.559 nan 8.150 nan 0.000 0.443 669 I N -0.145 120.189 120.570 -0.394 0.000 2.315 669 I HA -0.231 3.967 4.170 0.047 0.000 0.248 669 I C 2.900 178.803 176.117 -0.356 0.000 1.117 669 I CA 0.954 61.941 61.300 -0.521 0.000 1.404 669 I CB -0.310 37.035 38.000 -1.092 0.000 1.071 669 I HN 0.333 nan 8.210 nan 0.000 0.419 670 A N 1.077 123.748 122.820 -0.248 0.000 1.877 670 A HA -0.203 4.145 4.320 0.047 0.000 0.216 670 A C 2.131 179.693 177.584 -0.037 0.000 1.186 670 A CA 1.852 53.848 52.037 -0.068 0.000 0.620 670 A CB -0.671 18.335 19.000 0.010 0.000 0.822 670 A HN 0.395 nan 8.150 nan 0.000 0.443 671 N N -0.270 118.402 118.700 -0.046 0.000 2.166 671 N HA -0.133 4.635 4.740 0.047 0.000 0.186 671 N C 1.593 177.099 175.510 -0.008 0.000 1.019 671 N CA 1.526 54.564 53.050 -0.020 0.000 0.856 671 N CB -0.443 38.031 38.487 -0.022 0.000 0.993 671 N HN 0.446 nan 8.380 nan 0.000 0.426 672 L N 1.696 122.904 121.223 -0.025 0.000 2.109 672 L HA 0.010 4.377 4.340 0.047 0.000 0.207 672 L C 1.626 178.541 176.870 0.075 0.000 1.086 672 L CA 1.648 56.500 54.840 0.019 0.000 0.760 672 L CB -0.349 41.695 42.059 -0.025 0.000 0.910 672 L HN -0.127 nan 8.230 nan 0.000 0.437 673 K N 0.106 120.527 120.400 0.034 0.000 2.442 673 K HA -0.109 4.239 4.320 0.047 0.000 0.198 673 K C 1.897 178.538 176.600 0.069 0.000 1.042 673 K CA 0.706 57.032 56.287 0.066 0.000 0.958 673 K CB -0.064 32.465 32.500 0.049 0.000 0.766 673 K HN 0.459 nan 8.250 nan 0.000 0.474 674 K N 0.059 120.490 120.400 0.051 0.000 2.148 674 K HA -0.061 4.287 4.320 0.047 0.000 0.204 674 K C 2.159 178.781 176.600 0.037 0.000 1.050 674 K CA 0.934 57.243 56.287 0.037 0.000 0.942 674 K CB -0.081 32.433 32.500 0.024 0.000 0.724 674 K HN 0.066 nan 8.250 nan 0.000 0.446 675 c N 0.576 119.211 118.600 0.058 0.000 2.435 675 c HA 0.027 4.624 4.570 0.047 0.000 0.279 675 c C 1.650 175.757 174.090 0.027 0.000 1.321 675 c CA 0.212 56.562 56.329 0.035 0.000 1.752 675 c CB -0.374 42.177 42.510 0.069 0.000 1.959 675 c HN 0.288 nan 8.230 nan 0.000 0.500 682 E N 1.835 122.046 120.200 0.017 0.000 3.939 682 E HA 0.642 5.019 4.350 0.047 0.000 0.383 682 E C -1.484 175.111 176.600 -0.008 0.000 1.054 682 E CA -0.258 56.149 56.400 0.012 0.000 0.820 682 E CB 0.241 29.954 29.700 0.022 0.000 1.254 682 E HN 0.612 nan 8.360 nan 0.000 0.517 683 A N 1.544 124.347 122.820 -0.030 0.000 2.550 683 A HA 0.530 4.878 4.320 0.047 0.000 0.295 683 A C -0.949 176.594 177.584 -0.068 0.000 1.001 683 A CA -0.417 51.597 52.037 -0.039 0.000 0.660 683 A CB 1.076 20.058 19.000 -0.029 0.000 1.308 683 A HN 1.142 nan 8.150 nan 0.000 0.426 684 c N 1.980 120.548 118.600 -0.053 0.000 2.657 684 c HA 0.486 5.084 4.570 0.047 0.000 0.404 684 c C 1.566 175.599 174.090 -0.096 0.000 1.369 684 c CA 0.427 56.726 56.329 -0.050 0.000 1.665 684 c CB -0.940 41.578 42.510 0.013 0.000 2.453 684 c HN 1.781 nan 8.230 nan 0.000 0.599 685 A N 5.585 128.263 122.820 -0.237 0.000 2.223 685 A HA 0.390 4.738 4.320 0.047 0.000 0.222 685 A C 0.132 177.272 177.584 -0.740 0.000 1.317 685 A CA 0.338 52.109 52.037 -0.443 0.000 0.985 685 A CB -0.565 18.134 19.000 -0.502 0.000 0.858 685 A HN 0.791 nan 8.150 nan 0.000 0.496 686 F N 0.000 119.937 119.950 -0.022 0.000 2.286 686 F HA 0.000 4.555 4.527 0.046 0.000 0.279 686 F CA 0.000 57.986 58.000 -0.022 0.000 1.383 686 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574