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 3k13_1_A DATA FIRST_RESID 350 DATA SEQUENCE EINFVNIGER CNVAGSRKFL RLVNEKKYDE ALSIARQQVE DGALVIDVNX DATA SEQUENCE DDGLLDARTE XTTFLNLIXS EPEIARVPVX IDSSKWEVIE AGLKCLQGKS DATA SEQUENCE IVNSISLKEG EEVFLEHARI IKQYGAATVV XAFDEKGQAD TAARKIEVCE DATA SEQUENCE RAYRLLVDKV GFNPHDIIFD PNVLAVATGI EEHNNYAVDF IEATGWIRKN DATA SEQUENCE LPGAHVSGGV SNLSFSFRGN NYIREAXHAV FLYHAIQQGX DXGIVNPGXS DATA SEQUENCE VLYSDIPADT LEKIEDVVLN RRPDAAERLI ELAEALK 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 350 E HA 0.000 nan 4.350 nan 0.000 0.291 350 E C 0.000 176.660 176.600 0.099 0.000 1.382 350 E CA 0.000 56.422 56.400 0.037 0.000 0.976 350 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 351 I N 0.501 121.111 120.570 0.068 0.000 2.252 351 I HA -0.031 4.139 4.170 0.000 0.000 0.245 351 I C -0.007 176.160 176.117 0.083 0.000 1.102 351 I CA 1.298 62.637 61.300 0.065 0.000 1.385 351 I CB 0.192 38.217 38.000 0.041 0.000 1.064 351 I HN 0.018 nan 8.210 nan 0.000 0.414 352 N N 0.647 119.405 118.700 0.097 0.000 3.105 352 N HA 0.284 5.024 4.740 0.000 0.000 0.256 352 N C -1.552 174.082 175.510 0.207 0.000 1.174 352 N CA -0.220 52.897 53.050 0.112 0.000 1.030 352 N CB 0.413 38.952 38.487 0.087 0.000 1.305 352 N HN 0.210 nan 8.380 nan 0.000 0.509 353 F N 1.117 121.078 119.950 0.019 0.000 2.605 353 F HA 0.361 4.888 4.527 0.000 0.000 0.320 353 F C -1.301 174.510 175.800 0.018 0.000 1.159 353 F CA -0.840 57.174 58.000 0.023 0.000 0.999 353 F CB 1.115 40.127 39.000 0.020 0.000 1.258 353 F HN -0.155 nan 8.300 nan 0.000 0.464 354 V N 6.125 125.712 119.914 -0.545 0.000 2.364 354 V HA 0.302 4.422 4.120 0.000 0.000 0.272 354 V C -0.206 175.608 176.094 -0.466 0.000 1.036 354 V CA -0.777 61.304 62.300 -0.366 0.000 0.880 354 V CB 1.018 32.662 31.823 -0.298 0.000 0.991 354 V HN 0.623 nan 8.190 nan 0.000 0.460 355 N N 5.415 124.040 118.700 -0.124 0.000 2.430 355 N HA 0.391 5.131 4.740 0.000 0.000 0.265 355 N C -0.532 174.956 175.510 -0.038 0.000 1.100 355 N CA -0.099 52.954 53.050 0.005 0.000 0.961 355 N CB 1.829 40.395 38.487 0.131 0.000 1.075 355 N HN 0.529 nan 8.380 nan 0.000 0.478 356 I N 1.090 121.637 120.570 -0.039 0.000 2.312 356 I HA 0.204 4.374 4.170 0.000 0.000 0.290 356 I C 1.234 177.346 176.117 -0.009 0.000 1.008 356 I CA -0.707 60.574 61.300 -0.033 0.000 1.226 356 I CB 1.235 39.210 38.000 -0.042 0.000 1.371 356 I HN 0.347 nan 8.210 nan 0.000 0.468 357 G N 4.497 113.290 108.800 -0.012 0.000 2.343 357 G HA2 0.093 4.053 3.960 0.000 0.000 0.254 357 G HA3 0.093 4.053 3.960 0.000 0.000 0.254 357 G C 0.778 175.655 174.900 -0.038 0.000 1.277 357 G CA -0.328 44.764 45.100 -0.014 0.000 0.909 357 G HN 0.911 nan 8.290 nan 0.000 0.502 358 E N 1.878 122.053 120.200 -0.041 0.000 2.447 358 E HA 0.017 4.367 4.350 0.000 0.000 0.195 358 E C 1.705 178.238 176.600 -0.111 0.000 1.028 358 E CA -0.203 56.160 56.400 -0.061 0.000 0.876 358 E CB 0.117 29.792 29.700 -0.042 0.000 0.885 358 E HN 0.508 nan 8.360 nan 0.000 0.500 359 R N 0.285 120.706 120.500 -0.132 0.000 2.193 359 R HA 0.089 4.429 4.340 0.000 0.000 0.213 359 R C 0.588 176.611 176.300 -0.462 0.000 1.055 359 R CA 0.533 56.523 56.100 -0.183 0.000 0.995 359 R CB -0.074 30.166 30.300 -0.101 0.000 0.893 359 R HN 0.176 nan 8.270 nan 0.000 0.459 360 C N 2.869 121.783 119.300 -0.643 0.000 3.247 360 C HA 0.213 4.673 4.460 0.000 0.000 0.573 360 C C 0.275 174.655 174.990 -1.017 0.000 1.106 360 C CA -0.875 57.221 59.018 -1.537 0.000 1.209 360 C CB -2.244 24.993 27.740 -0.838 0.000 1.460 360 C HN 0.245 nan 8.230 nan 0.000 0.634 361 N N 0.397 118.725 118.700 -0.619 0.000 2.519 361 N HA 0.150 4.890 4.740 0.000 0.000 0.286 361 N C 0.551 176.110 175.510 0.082 0.000 1.079 361 N CA -0.436 52.529 53.050 -0.141 0.000 0.878 361 N CB 1.580 40.003 38.487 -0.106 0.000 1.375 361 N HN 0.160 nan 8.380 nan 0.000 0.514 362 V N 1.865 121.906 119.914 0.213 0.000 2.759 362 V HA 0.051 4.171 4.120 0.000 0.000 0.256 362 V C 1.623 177.772 176.094 0.092 0.000 1.080 362 V CA 1.944 64.357 62.300 0.187 0.000 1.101 362 V CB -0.891 30.996 31.823 0.106 0.000 0.698 362 V HN 0.564 nan 8.190 nan 0.000 0.477 363 A N 0.492 123.350 122.820 0.063 0.000 2.132 363 A HA 0.453 4.773 4.320 0.000 0.000 0.213 363 A C 2.143 179.757 177.584 0.050 0.000 1.154 363 A CA 0.916 52.980 52.037 0.046 0.000 0.753 363 A CB -0.520 18.498 19.000 0.031 0.000 0.826 363 A HN 0.693 nan 8.150 nan 0.000 0.469 364 G N -1.496 107.330 108.800 0.043 0.000 3.044 364 G HA2 0.353 4.313 3.960 0.000 0.000 0.223 364 G HA3 0.353 4.313 3.960 0.000 0.000 0.223 364 G C 0.283 175.211 174.900 0.046 0.000 1.123 364 G CA 0.856 45.980 45.100 0.039 0.000 0.765 364 G HN 0.547 nan 8.290 nan 0.000 0.546 365 S N -0.563 115.175 115.700 0.064 0.000 2.776 365 S HA 0.387 4.857 4.470 0.000 0.000 0.284 365 S C 0.964 175.624 174.600 0.100 0.000 1.160 365 S CA -0.650 57.599 58.200 0.081 0.000 1.051 365 S CB 1.189 64.438 63.200 0.082 0.000 1.037 365 S HN 0.224 nan 8.310 nan 0.000 0.485 366 R N 2.836 123.379 120.500 0.070 0.000 2.096 366 R HA -0.082 4.258 4.340 0.000 0.000 0.235 366 R C 2.133 178.460 176.300 0.044 0.000 1.127 366 R CA 1.668 57.799 56.100 0.050 0.000 0.968 366 R CB -0.143 30.178 30.300 0.036 0.000 0.861 366 R HN 0.672 nan 8.270 nan 0.000 0.440 367 K N 0.078 120.514 120.400 0.060 0.000 2.002 367 K HA -0.194 4.126 4.320 0.000 0.000 0.209 367 K C 1.890 178.526 176.600 0.060 0.000 1.048 367 K CA 1.549 57.867 56.287 0.052 0.000 0.930 367 K CB -0.232 32.309 32.500 0.068 0.000 0.714 367 K HN 0.023 nan 8.250 nan 0.000 0.438 368 F N 1.621 121.545 119.950 -0.043 0.000 2.126 368 F HA -0.225 4.302 4.527 0.000 0.000 0.299 368 F C 1.931 177.673 175.800 -0.097 0.000 1.096 368 F CA 1.274 59.228 58.000 -0.078 0.000 1.255 368 F CB -0.409 38.540 39.000 -0.085 0.000 0.997 368 F HN 0.099 nan 8.300 nan 0.000 0.479 369 L N 0.835 122.059 121.223 0.002 0.000 2.012 369 L HA -0.203 4.137 4.340 0.000 0.000 0.210 369 L C 2.571 179.346 176.870 -0.157 0.000 1.073 369 L CA 2.094 56.883 54.840 -0.086 0.000 0.748 369 L CB -0.954 41.101 42.059 -0.007 0.000 0.891 369 L HN 0.193 nan 8.230 nan 0.000 0.431 370 R N -0.696 119.734 120.500 -0.116 0.000 2.081 370 R HA -0.133 4.207 4.340 0.000 0.000 0.235 370 R C 2.309 178.493 176.300 -0.193 0.000 1.131 370 R CA 1.821 57.849 56.100 -0.121 0.000 0.960 370 R CB -0.357 29.899 30.300 -0.074 0.000 0.856 370 R HN 0.481 nan 8.270 nan 0.000 0.436 371 L N 0.170 121.246 121.223 -0.244 0.000 2.046 371 L HA -0.178 4.162 4.340 0.000 0.000 0.208 371 L C 2.475 179.068 176.870 -0.461 0.000 1.077 371 L CA 1.077 55.731 54.840 -0.310 0.000 0.747 371 L CB -0.443 41.440 42.059 -0.292 0.000 0.896 371 L HN 0.090 nan 8.230 nan 0.000 0.432 372 V N 0.078 119.653 119.914 -0.564 0.000 2.307 372 V HA -0.278 3.843 4.120 0.000 0.000 0.245 372 V C 2.259 178.110 176.094 -0.406 0.000 1.045 372 V CA 2.128 64.086 62.300 -0.570 0.000 1.024 372 V CB -0.702 30.811 31.823 -0.517 0.000 0.651 372 V HN 0.483 nan 8.190 nan 0.000 0.449 373 N N 0.429 118.964 118.700 -0.274 0.000 2.205 373 N HA -0.186 4.554 4.740 0.000 0.000 0.186 373 N C 1.679 177.082 175.510 -0.179 0.000 1.015 373 N CA 1.505 54.450 53.050 -0.176 0.000 0.862 373 N CB -0.120 38.294 38.487 -0.121 0.000 0.986 373 N HN 0.601 nan 8.380 nan 0.000 0.429 374 E N 0.054 120.123 120.200 -0.218 0.000 2.489 374 E HA 0.059 4.409 4.350 0.000 0.000 0.193 374 E C -0.274 176.179 176.600 -0.244 0.000 1.057 374 E CA 0.005 56.294 56.400 -0.184 0.000 0.866 374 E CB 0.186 29.797 29.700 -0.149 0.000 0.916 374 E HN 0.256 nan 8.360 nan 0.000 0.500 375 K N 0.702 120.840 120.400 -0.436 0.000 3.129 375 K HA -0.192 4.128 4.320 0.000 0.000 0.273 375 K C -0.576 175.705 176.600 -0.533 0.000 1.123 375 K CA 0.577 56.464 56.287 -0.667 0.000 0.800 375 K CB -1.303 31.086 32.500 -0.185 0.000 1.238 375 K HN 0.098 nan 8.250 nan 0.000 0.492 376 K N 0.856 120.972 120.400 -0.474 0.000 2.535 376 K HA 0.116 4.436 4.320 0.000 0.000 0.242 376 K C 0.397 176.887 176.600 -0.184 0.000 1.210 376 K CA -0.256 55.895 56.287 -0.226 0.000 1.178 376 K CB 0.027 32.433 32.500 -0.158 0.000 1.778 376 K HN 0.157 nan 8.250 nan 0.000 0.372 377 Y N 1.115 121.422 120.300 0.012 0.000 2.352 377 Y HA -0.245 4.305 4.550 0.000 0.000 0.292 377 Y C 2.104 178.077 175.900 0.121 0.000 1.136 377 Y CA 1.209 59.356 58.100 0.078 0.000 1.227 377 Y CB -0.163 38.356 38.460 0.098 0.000 0.991 377 Y HN 0.507 nan 8.280 nan 0.000 0.545 378 D N 0.331 120.851 120.400 0.200 0.000 2.104 378 D HA -0.210 4.430 4.640 0.000 0.000 0.194 378 D C 1.432 177.810 176.300 0.129 0.000 0.994 378 D CA 1.721 55.804 54.000 0.138 0.000 0.830 378 D CB -0.688 40.164 40.800 0.087 0.000 0.959 378 D HN 0.438 nan 8.370 nan 0.000 0.452 379 E N 0.644 120.898 120.200 0.091 0.000 2.106 379 E HA -0.037 4.313 4.350 0.000 0.000 0.192 379 E C 2.289 178.970 176.600 0.136 0.000 0.984 379 E CA 1.017 57.465 56.400 0.081 0.000 0.806 379 E CB -0.168 29.547 29.700 0.025 0.000 0.750 379 E HN 0.404 nan 8.360 nan 0.000 0.458 380 A N 1.251 124.154 122.820 0.139 0.000 1.902 380 A HA -0.172 4.148 4.320 0.000 0.000 0.217 380 A C 2.166 180.096 177.584 0.576 0.000 1.181 380 A CA 1.004 53.185 52.037 0.240 0.000 0.623 380 A CB -0.510 18.442 19.000 -0.081 0.000 0.818 380 A HN 0.207 nan 8.150 nan 0.000 0.443 381 L N -0.048 121.493 121.223 0.530 0.000 2.141 381 L HA -0.096 4.244 4.340 0.000 0.000 0.209 381 L C 2.525 179.536 176.870 0.233 0.000 1.094 381 L CA 2.141 57.208 54.840 0.379 0.000 0.763 381 L CB -0.359 41.801 42.059 0.169 0.000 0.908 381 L HN 0.304 nan 8.230 nan 0.000 0.437 382 S N -0.391 115.423 115.700 0.190 0.000 2.400 382 S HA -0.156 4.314 4.470 0.000 0.000 0.232 382 S C 1.928 176.613 174.600 0.141 0.000 1.025 382 S CA 1.648 59.928 58.200 0.133 0.000 0.993 382 S CB -0.445 62.817 63.200 0.103 0.000 0.808 382 S HN 0.466 nan 8.310 nan 0.000 0.478 383 I N 1.495 122.185 120.570 0.199 0.000 2.315 383 I HA -0.196 3.974 4.170 0.000 0.000 0.248 383 I C 2.690 178.885 176.117 0.130 0.000 1.117 383 I CA 1.032 62.431 61.300 0.165 0.000 1.404 383 I CB -0.510 37.621 38.000 0.219 0.000 1.071 383 I HN 0.275 nan 8.210 nan 0.000 0.419 384 A N 0.812 123.749 122.820 0.195 0.000 1.877 384 A HA -0.236 4.084 4.320 0.000 0.000 0.216 384 A C 2.459 180.087 177.584 0.072 0.000 1.186 384 A CA 1.643 53.760 52.037 0.134 0.000 0.620 384 A CB -0.637 18.468 19.000 0.174 0.000 0.822 384 A HN 0.310 nan 8.150 nan 0.000 0.443 385 R N -0.886 119.657 120.500 0.072 0.000 2.083 385 R HA -0.231 4.109 4.340 0.000 0.000 0.237 385 R C 2.436 178.760 176.300 0.041 0.000 1.137 385 R CA 2.012 58.138 56.100 0.044 0.000 0.951 385 R CB -0.278 30.048 30.300 0.043 0.000 0.851 385 R HN 0.556 nan 8.270 nan 0.000 0.434 386 Q N 0.688 120.519 119.800 0.052 0.000 2.135 386 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 386 Q C 1.898 177.921 176.000 0.037 0.000 0.981 386 Q CA 1.953 57.783 55.803 0.044 0.000 0.856 386 Q CB -0.022 28.747 28.738 0.051 0.000 0.902 386 Q HN 0.472 nan 8.270 nan 0.000 0.425 387 Q N -1.081 118.741 119.800 0.036 0.000 2.119 387 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 387 Q C 2.094 178.108 176.000 0.024 0.000 0.972 387 Q CA 1.566 57.385 55.803 0.027 0.000 0.847 387 Q CB 0.041 28.790 28.738 0.017 0.000 0.903 387 Q HN 0.271 nan 8.270 nan 0.000 0.433 388 V N 1.232 121.159 119.914 0.021 0.000 2.343 388 V HA -0.255 3.865 4.120 0.000 0.000 0.247 388 V C 1.838 177.943 176.094 0.018 0.000 1.051 388 V CA 1.907 64.216 62.300 0.015 0.000 1.036 388 V CB -0.449 31.379 31.823 0.008 0.000 0.654 388 V HN 0.349 nan 8.190 nan 0.000 0.451 389 E N -0.139 120.074 120.200 0.022 0.000 2.150 389 E HA -0.201 4.149 4.350 0.000 0.000 0.193 389 E C 1.531 178.147 176.600 0.027 0.000 0.985 389 E CA 1.230 57.644 56.400 0.023 0.000 0.814 389 E CB -0.111 29.604 29.700 0.025 0.000 0.752 389 E HN 0.569 nan 8.360 nan 0.000 0.466 390 D N -1.097 119.321 120.400 0.030 0.000 2.363 390 D HA 0.031 4.671 4.640 0.000 0.000 0.226 390 D C 1.049 177.372 176.300 0.039 0.000 1.020 390 D CA 0.850 54.871 54.000 0.035 0.000 0.892 390 D CB 0.774 41.597 40.800 0.038 0.000 0.900 390 D HN 0.346 nan 8.370 nan 0.000 0.531 391 G N 0.031 108.852 108.800 0.034 0.000 2.201 391 G HA2 -0.174 3.786 3.960 0.000 0.000 0.212 391 G HA3 -0.174 3.786 3.960 0.000 0.000 0.212 391 G C 0.574 175.494 174.900 0.033 0.000 0.994 391 G CA -0.049 45.074 45.100 0.037 0.000 0.644 391 G HN 0.553 nan 8.290 nan 0.000 0.508 392 A N 0.207 123.044 122.820 0.027 0.000 2.546 392 A HA 0.626 4.946 4.320 0.000 0.000 0.243 392 A C 1.279 178.863 177.584 0.000 0.000 1.063 392 A CA 0.774 52.820 52.037 0.016 0.000 0.757 392 A CB 0.185 19.192 19.000 0.011 0.000 0.991 392 A HN 0.841 nan 8.150 nan 0.000 0.503 393 L N 2.609 123.823 121.223 -0.015 0.000 2.640 393 L HA 0.191 4.531 4.340 0.000 0.000 0.230 393 L C -0.594 176.252 176.870 -0.039 0.000 1.123 393 L CA 0.139 54.962 54.840 -0.028 0.000 0.900 393 L CB 0.223 42.259 42.059 -0.038 0.000 1.146 393 L HN 0.488 nan 8.230 nan 0.000 0.484 394 V N 0.361 120.252 119.914 -0.039 0.000 2.932 394 V HA 0.407 4.527 4.120 0.000 0.000 0.307 394 V C -0.723 175.355 176.094 -0.026 0.000 1.147 394 V CA -0.581 61.695 62.300 -0.039 0.000 0.951 394 V CB 3.253 35.042 31.823 -0.056 0.000 1.031 394 V HN -0.168 nan 8.190 nan 0.000 0.426 395 I N 2.534 123.093 120.570 -0.019 0.000 2.355 395 I HA 0.371 4.541 4.170 0.000 0.000 0.288 395 I C -0.258 175.855 176.117 -0.008 0.000 0.999 395 I CA -0.286 61.009 61.300 -0.008 0.000 1.163 395 I CB 1.371 39.378 38.000 0.011 0.000 1.316 395 I HN 0.745 nan 8.210 nan 0.000 0.454 396 D N 5.852 126.238 120.400 -0.024 0.000 2.312 396 D HA 0.395 5.035 4.640 0.000 0.000 0.252 396 D C -0.794 175.484 176.300 -0.037 0.000 1.150 396 D CA 0.063 54.047 54.000 -0.027 0.000 0.870 396 D CB 1.141 41.919 40.800 -0.036 0.000 1.153 396 D HN 0.183 nan 8.370 nan 0.000 0.457 397 V N 5.072 124.985 119.914 -0.002 0.000 2.444 397 V HA 0.461 4.581 4.120 0.000 0.000 0.294 397 V C 0.081 176.182 176.094 0.011 0.000 1.022 397 V CA -0.878 61.435 62.300 0.021 0.000 0.850 397 V CB 1.360 33.281 31.823 0.164 0.000 0.992 397 V HN 0.623 nan 8.190 nan 0.000 0.426 401 D N 0.192 120.599 120.400 0.011 0.000 2.837 401 D HA 0.332 4.972 4.640 0.000 0.000 0.220 401 D C 1.022 177.325 176.300 0.005 0.000 1.236 401 D CA -0.628 53.377 54.000 0.009 0.000 0.838 401 D CB 2.183 42.987 40.800 0.007 0.000 1.647 401 D HN 0.336 nan 8.370 nan 0.000 0.486 402 G N 1.734 110.537 108.800 0.006 0.000 2.448 402 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 402 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 402 G C 1.568 176.468 174.900 0.001 0.000 1.127 402 G CA 0.484 45.587 45.100 0.004 0.000 0.766 402 G HN 0.497 nan 8.290 nan 0.000 0.552 403 L N -0.450 120.771 121.223 -0.003 0.000 2.291 403 L HA 0.218 4.558 4.340 0.000 0.000 0.214 403 L C 0.809 177.674 176.870 -0.009 0.000 1.120 403 L CA 0.208 55.043 54.840 -0.009 0.000 0.799 403 L CB -0.113 41.936 42.059 -0.017 0.000 0.925 403 L HN 0.113 nan 8.230 nan 0.000 0.446 404 L N -0.883 120.336 121.223 -0.006 0.000 2.334 404 L HA 0.287 4.627 4.340 0.000 0.000 0.273 404 L C -0.342 176.529 176.870 0.003 0.000 1.013 404 L CA -0.823 54.015 54.840 -0.004 0.000 0.816 404 L CB 1.465 43.520 42.059 -0.007 0.000 1.278 404 L HN -0.201 nan 8.230 nan 0.000 0.431 405 D N 1.528 121.933 120.400 0.007 0.000 2.435 405 D HA 0.229 4.869 4.640 0.000 0.000 0.230 405 D C 0.843 177.148 176.300 0.007 0.000 1.215 405 D CA -0.020 53.984 54.000 0.007 0.000 0.947 405 D CB 1.538 42.343 40.800 0.009 0.000 1.048 405 D HN 0.604 nan 8.370 nan 0.000 0.512 406 A N 4.960 127.782 122.820 0.003 0.000 1.908 406 A HA -0.224 4.096 4.320 0.000 0.000 0.218 406 A C 2.170 179.751 177.584 -0.004 0.000 1.181 406 A CA 1.588 53.626 52.037 0.002 0.000 0.627 406 A CB -0.359 18.640 19.000 -0.002 0.000 0.818 406 A HN 0.613 nan 8.150 nan 0.000 0.445 407 R N -1.047 119.443 120.500 -0.017 0.000 2.073 407 R HA -0.116 4.224 4.340 0.000 0.000 0.234 407 R C 2.114 178.401 176.300 -0.022 0.000 1.134 407 R CA 2.084 58.164 56.100 -0.033 0.000 0.952 407 R CB -0.563 29.713 30.300 -0.040 0.000 0.850 407 R HN 0.479 nan 8.270 nan 0.000 0.433 408 T N 1.019 115.567 114.554 -0.010 0.000 2.857 408 T HA -0.035 4.315 4.350 0.000 0.000 0.266 408 T C 0.429 175.131 174.700 0.004 0.000 1.048 408 T CA 0.705 62.800 62.100 -0.008 0.000 1.139 408 T CB -0.072 68.795 68.868 -0.001 0.000 0.874 408 T HN 0.262 nan 8.240 nan 0.000 0.455 412 T N 1.767 116.297 114.554 -0.040 0.000 2.708 412 T HA 0.111 4.461 4.350 0.000 0.000 0.266 412 T C 1.251 175.917 174.700 -0.056 0.000 1.037 412 T CA 1.788 63.817 62.100 -0.119 0.000 1.146 412 T CB -0.533 68.174 68.868 -0.269 0.000 0.865 412 T HN 0.312 nan 8.240 nan 0.000 0.435 413 F N 1.119 121.007 119.950 -0.103 0.000 2.206 413 F HA 0.058 4.585 4.527 0.000 0.000 0.298 413 F C 1.739 177.532 175.800 -0.010 0.000 1.090 413 F CA 0.552 58.542 58.000 -0.017 0.000 1.323 413 F CB -0.374 38.688 39.000 0.103 0.000 1.028 413 F HN 0.008 nan 8.300 nan 0.000 0.492 414 L N 0.338 121.569 121.223 0.014 0.000 2.056 414 L HA -0.201 4.139 4.340 0.000 0.000 0.207 414 L C 2.227 179.023 176.870 -0.124 0.000 1.078 414 L CA 1.388 56.182 54.840 -0.077 0.000 0.749 414 L CB -1.543 40.498 42.059 -0.030 0.000 0.901 414 L HN 0.100 nan 8.230 nan 0.000 0.433 415 N N -0.343 118.296 118.700 -0.101 0.000 2.104 415 N HA -0.142 4.598 4.740 0.000 0.000 0.190 415 N C 1.934 177.367 175.510 -0.130 0.000 1.024 415 N CA 1.187 54.175 53.050 -0.102 0.000 0.853 415 N CB -0.245 38.190 38.487 -0.087 0.000 1.008 415 N HN 0.290 nan 8.380 nan 0.000 0.424 416 L N 0.703 121.824 121.223 -0.170 0.000 2.056 416 L HA -0.031 4.309 4.340 0.000 0.000 0.207 416 L C 1.299 178.035 176.870 -0.223 0.000 1.078 416 L CA 0.434 55.165 54.840 -0.182 0.000 0.749 416 L CB -0.372 41.580 42.059 -0.178 0.000 0.901 416 L HN 0.087 nan 8.230 nan 0.000 0.433 420 E N 2.857 123.019 120.200 -0.063 0.000 2.149 420 E HA 0.604 4.954 4.350 0.000 0.000 0.255 420 E C -2.236 174.338 176.600 -0.042 0.000 0.888 420 E CA -2.128 54.243 56.400 -0.048 0.000 0.742 420 E CB 1.625 31.292 29.700 -0.054 0.000 1.164 420 E HN 0.065 nan 8.360 nan 0.000 0.422 421 P HA -0.224 nan 4.420 nan 0.000 0.216 421 P C 0.692 177.978 177.300 -0.024 0.000 1.150 421 P CA 1.508 64.592 63.100 -0.026 0.000 0.843 421 P CB 0.200 31.889 31.700 -0.019 0.000 0.787 422 E N -0.562 119.626 120.200 -0.019 0.000 2.482 422 E HA -0.066 4.285 4.350 0.000 0.000 0.196 422 E C 1.505 178.095 176.600 -0.017 0.000 1.047 422 E CA 0.660 57.052 56.400 -0.013 0.000 0.869 422 E CB -0.523 29.174 29.700 -0.005 0.000 0.836 422 E HN 0.244 nan 8.360 nan 0.000 0.520 423 I N 0.288 120.840 120.570 -0.030 0.000 3.445 423 I HA 0.152 4.322 4.170 0.000 0.000 0.288 423 I C 2.342 178.431 176.117 -0.047 0.000 1.198 423 I CA 0.481 61.758 61.300 -0.038 0.000 1.417 423 I CB 0.078 38.042 38.000 -0.059 0.000 1.205 423 I HN 0.129 nan 8.210 nan 0.000 0.448 424 A N 1.270 124.059 122.820 -0.053 0.000 2.125 424 A HA -0.113 4.207 4.320 0.000 0.000 0.219 424 A C 2.158 179.718 177.584 -0.039 0.000 1.156 424 A CA 1.052 53.057 52.037 -0.053 0.000 0.671 424 A CB -0.605 18.363 19.000 -0.052 0.000 0.794 424 A HN 0.323 nan 8.150 nan 0.000 0.459 425 R N -0.488 119.993 120.500 -0.031 0.000 2.328 425 R HA 0.022 4.362 4.340 0.000 0.000 0.207 425 R C 0.335 176.620 176.300 -0.025 0.000 1.056 425 R CA 0.883 56.968 56.100 -0.025 0.000 1.016 425 R CB -0.470 29.819 30.300 -0.019 0.000 0.872 425 R HN 0.532 nan 8.270 nan 0.000 0.471 426 V N -1.964 117.933 119.914 -0.028 0.000 2.769 426 V HA 0.552 4.672 4.120 0.000 0.000 0.312 426 V C -2.680 173.395 176.094 -0.032 0.000 1.061 426 V CA -3.242 59.041 62.300 -0.028 0.000 0.931 426 V CB 2.024 33.833 31.823 -0.025 0.000 1.010 426 V HN -0.186 nan 8.190 nan 0.000 0.433 427 P HA 0.350 nan 4.420 nan 0.000 0.269 427 P C -0.278 177.003 177.300 -0.032 0.000 1.215 427 P CA -0.015 63.065 63.100 -0.034 0.000 0.780 427 P CB 0.890 32.568 31.700 -0.036 0.000 0.898 431 D N 4.640 125.027 120.400 -0.021 0.000 2.460 431 D HA 0.594 5.234 4.640 0.000 0.000 0.232 431 D C -1.034 175.259 176.300 -0.012 0.000 1.079 431 D CA 0.200 54.193 54.000 -0.011 0.000 0.864 431 D CB 1.553 42.348 40.800 -0.007 0.000 1.048 431 D HN 0.408 nan 8.370 nan 0.000 0.523 432 S N 1.222 116.913 115.700 -0.015 0.000 2.541 432 S HA 0.330 4.800 4.470 0.000 0.000 0.271 432 S C 0.837 175.442 174.600 0.009 0.000 1.133 432 S CA -0.330 57.863 58.200 -0.012 0.000 0.876 432 S CB 1.241 64.417 63.200 -0.039 0.000 1.105 432 S HN 0.289 nan 8.310 nan 0.000 0.470 433 S N 2.209 117.917 115.700 0.013 0.000 2.527 433 S HA 0.216 4.686 4.470 0.000 0.000 0.222 433 S C 0.233 174.863 174.600 0.050 0.000 0.985 433 S CA 0.186 58.401 58.200 0.025 0.000 0.921 433 S CB -0.184 63.021 63.200 0.008 0.000 0.772 433 S HN 0.502 nan 8.310 nan 0.000 0.529 434 K N 1.380 121.802 120.400 0.036 0.000 2.211 434 K HA 0.123 4.443 4.320 0.000 0.000 0.275 434 K C 0.298 176.931 176.600 0.055 0.000 1.024 434 K CA -0.641 55.680 56.287 0.057 0.000 0.887 434 K CB 0.876 33.389 32.500 0.021 0.000 1.084 434 K HN 0.400 nan 8.250 nan 0.000 0.463 435 W N 4.714 125.974 121.300 -0.067 0.000 2.338 435 W HA -0.253 4.407 4.660 0.000 0.000 0.304 435 W C 1.332 177.785 176.519 -0.111 0.000 1.212 435 W CA 2.296 59.554 57.345 -0.146 0.000 1.264 435 W CB 0.454 29.800 29.460 -0.190 0.000 1.142 435 W HN 0.808 nan 8.180 nan 0.000 0.512 436 E N 0.026 120.155 120.200 -0.117 0.000 2.160 436 E HA -0.226 4.125 4.350 0.000 0.000 0.195 436 E C 1.902 178.350 176.600 -0.253 0.000 0.991 436 E CA 1.858 58.152 56.400 -0.177 0.000 0.810 436 E CB -0.996 28.684 29.700 -0.033 0.000 0.742 436 E HN 0.122 nan 8.360 nan 0.000 0.466 437 V N 1.539 121.328 119.914 -0.209 0.000 2.307 437 V HA -0.229 3.891 4.120 0.000 0.000 0.245 437 V C 2.476 178.394 176.094 -0.294 0.000 1.045 437 V CA 1.698 63.885 62.300 -0.189 0.000 1.024 437 V CB -0.464 31.293 31.823 -0.111 0.000 0.651 437 V HN 0.275 nan 8.190 nan 0.000 0.449 438 I N 0.037 120.357 120.570 -0.415 0.000 2.151 438 I HA -0.315 3.855 4.170 0.000 0.000 0.243 438 I C 2.619 178.324 176.117 -0.687 0.000 1.080 438 I CA 2.136 63.106 61.300 -0.550 0.000 1.339 438 I CB -0.320 37.251 38.000 -0.714 0.000 1.039 438 I HN 0.399 nan 8.210 nan 0.000 0.409 439 E N 0.707 120.368 120.200 -0.898 0.000 2.152 439 E HA -0.189 4.161 4.350 0.000 0.000 0.192 439 E C 2.274 178.625 176.600 -0.416 0.000 0.983 439 E CA 0.983 56.954 56.400 -0.715 0.000 0.818 439 E CB 0.005 29.307 29.700 -0.663 0.000 0.758 439 E HN 0.493 nan 8.360 nan 0.000 0.467 440 A N 0.705 123.334 122.820 -0.318 0.000 1.902 440 A HA -0.124 4.196 4.320 0.000 0.000 0.217 440 A C 2.370 179.830 177.584 -0.207 0.000 1.181 440 A CA 1.747 53.663 52.037 -0.201 0.000 0.623 440 A CB -1.193 17.721 19.000 -0.144 0.000 0.818 440 A HN 0.437 nan 8.150 nan 0.000 0.443 441 G N -0.161 108.496 108.800 -0.238 0.000 2.421 441 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 441 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 441 G C 1.568 176.314 174.900 -0.256 0.000 1.171 441 G CA 1.060 46.038 45.100 -0.203 0.000 0.775 441 G HN 0.433 nan 8.290 nan 0.000 0.543 442 L N 0.069 121.047 121.223 -0.407 0.000 2.042 442 L HA -0.074 4.266 4.340 0.000 0.000 0.210 442 L C 2.816 179.354 176.870 -0.553 0.000 1.076 442 L CA 1.692 56.163 54.840 -0.616 0.000 0.749 442 L CB -0.314 41.090 42.059 -1.092 0.000 0.893 442 L HN 0.228 nan 8.230 nan 0.000 0.432 443 K N -0.702 119.462 120.400 -0.394 0.000 2.148 443 K HA -0.216 4.104 4.320 0.000 0.000 0.204 443 K C 2.320 178.898 176.600 -0.037 0.000 1.050 443 K CA 1.531 57.775 56.287 -0.072 0.000 0.942 443 K CB -0.180 32.306 32.500 -0.024 0.000 0.724 443 K HN 0.396 nan 8.250 nan 0.000 0.446 444 C N 0.683 119.926 119.300 -0.095 0.000 2.500 444 C HA 0.195 4.655 4.460 0.000 0.000 0.279 444 C C 1.020 175.976 174.990 -0.056 0.000 1.288 444 C CA -0.423 58.555 59.018 -0.067 0.000 1.710 444 C CB -0.524 27.166 27.740 -0.083 0.000 2.052 444 C HN 0.339 nan 8.230 nan 0.000 0.488 445 L N 1.755 122.931 121.223 -0.077 0.000 2.426 445 L HA 0.116 4.456 4.340 0.000 0.000 0.271 445 L C 1.246 178.103 176.870 -0.022 0.000 1.169 445 L CA 0.241 55.047 54.840 -0.057 0.000 0.836 445 L CB 0.675 42.690 42.059 -0.073 0.000 1.112 445 L HN 0.421 nan 8.230 nan 0.000 0.465 446 Q N 1.810 121.600 119.800 -0.017 0.000 2.200 446 Q HA 0.126 4.466 4.340 0.000 0.000 0.197 446 Q C 0.912 176.914 176.000 0.003 0.000 0.953 446 Q CA 0.496 56.298 55.803 -0.000 0.000 0.851 446 Q CB 0.269 29.001 28.738 -0.010 0.000 0.938 446 Q HN 0.856 nan 8.270 nan 0.000 0.488 447 G N 0.892 109.685 108.800 -0.011 0.000 2.547 447 G HA2 0.233 4.193 3.960 0.000 0.000 0.291 447 G HA3 0.233 4.193 3.960 0.000 0.000 0.291 447 G C -0.910 173.985 174.900 -0.008 0.000 1.211 447 G CA -0.582 44.512 45.100 -0.010 0.000 0.950 447 G HN 0.008 nan 8.290 nan 0.000 0.504 448 K N -0.486 119.910 120.400 -0.007 0.000 2.484 448 K HA 0.229 4.549 4.320 0.000 0.000 0.280 448 K C 0.463 177.053 176.600 -0.016 0.000 1.013 448 K CA 0.248 56.532 56.287 -0.005 0.000 1.029 448 K CB 0.179 32.674 32.500 -0.007 0.000 0.902 448 K HN 0.588 nan 8.250 nan 0.000 0.481 449 S N 3.586 119.276 115.700 -0.017 0.000 2.709 449 S HA 0.670 5.140 4.470 0.000 0.000 0.302 449 S C -0.432 174.160 174.600 -0.014 0.000 1.127 449 S CA -1.087 57.095 58.200 -0.030 0.000 0.905 449 S CB 1.009 64.173 63.200 -0.060 0.000 1.151 449 S HN 0.500 nan 8.310 nan 0.000 0.510 450 I N 1.271 121.831 120.570 -0.017 0.000 2.466 450 I HA 0.367 4.537 4.170 0.000 0.000 0.289 450 I C -0.948 175.168 176.117 -0.002 0.000 1.026 450 I CA -1.171 60.132 61.300 0.006 0.000 1.078 450 I CB 2.117 40.117 38.000 -0.000 0.000 1.249 450 I HN 0.401 nan 8.210 nan 0.000 0.429 451 V N 4.937 124.864 119.914 0.022 0.000 2.555 451 V HA 0.131 4.251 4.120 0.000 0.000 0.286 451 V C 0.141 176.256 176.094 0.035 0.000 1.044 451 V CA -0.050 62.260 62.300 0.016 0.000 1.026 451 V CB 1.004 32.863 31.823 0.060 0.000 0.981 451 V HN 0.712 nan 8.190 nan 0.000 0.480 452 N N 3.510 122.224 118.700 0.022 0.000 2.746 452 N HA 0.439 5.179 4.740 0.000 0.000 0.250 452 N C -0.709 174.827 175.510 0.045 0.000 1.146 452 N CA -0.023 53.050 53.050 0.038 0.000 0.828 452 N CB 1.241 39.742 38.487 0.023 0.000 1.158 452 N HN 0.872 nan 8.380 nan 0.000 0.519 453 S N 1.422 117.170 115.700 0.080 0.000 2.672 453 S HA 0.663 5.133 4.470 0.000 0.000 0.271 453 S C -0.502 174.193 174.600 0.159 0.000 1.171 453 S CA -0.988 57.276 58.200 0.107 0.000 0.817 453 S CB 0.657 63.919 63.200 0.104 0.000 1.150 453 S HN 0.347 nan 8.310 nan 0.000 0.478 454 I N -0.821 119.850 120.570 0.169 0.000 2.910 454 I HA 0.955 5.125 4.170 0.000 0.000 0.310 454 I C -0.357 175.920 176.117 0.266 0.000 1.043 454 I CA -0.704 60.727 61.300 0.217 0.000 1.053 454 I CB 2.000 40.089 38.000 0.150 0.000 1.242 454 I HN 1.090 nan 8.210 nan 0.000 0.452 455 S N 2.857 118.742 115.700 0.308 0.000 2.661 455 S HA 0.457 4.927 4.470 0.000 0.000 0.268 455 S C -0.312 174.367 174.600 0.132 0.000 1.162 455 S CA -0.877 57.454 58.200 0.217 0.000 0.817 455 S CB 1.321 64.589 63.200 0.114 0.000 1.141 455 S HN 0.751 nan 8.310 nan 0.000 0.477 456 L N 1.230 122.415 121.223 -0.063 0.000 2.611 456 L HA 0.362 4.702 4.340 0.000 0.000 0.229 456 L C 2.338 179.204 176.870 -0.008 0.000 1.137 456 L CA 0.086 54.844 54.840 -0.137 0.000 0.901 456 L CB -0.266 41.632 42.059 -0.268 0.000 1.098 456 L HN 0.864 nan 8.230 nan 0.000 0.456 457 K N 1.166 121.577 120.400 0.018 0.000 2.127 457 K HA -0.221 4.099 4.320 0.000 0.000 0.208 457 K C 1.113 177.701 176.600 -0.019 0.000 1.047 457 K CA 1.710 57.989 56.287 -0.014 0.000 0.927 457 K CB 0.133 32.404 32.500 -0.382 0.000 0.716 457 K HN 0.403 nan 8.250 nan 0.000 0.450 458 E N -0.309 119.867 120.200 -0.039 0.000 2.451 458 E HA 0.173 4.523 4.350 0.000 0.000 0.194 458 E C -0.027 176.548 176.600 -0.041 0.000 1.027 458 E CA 0.040 56.415 56.400 -0.041 0.000 0.914 458 E CB 0.950 30.616 29.700 -0.057 0.000 1.054 458 E HN 0.507 nan 8.360 nan 0.000 0.461 459 G N 1.673 110.455 108.800 -0.031 0.000 2.663 459 G HA2 -0.282 3.678 3.960 0.000 0.000 0.686 459 G HA3 -0.282 3.678 3.960 0.000 0.000 0.686 459 G C 0.176 175.059 174.900 -0.028 0.000 1.288 459 G CA -0.168 44.911 45.100 -0.035 0.000 0.836 459 G HN 0.237 nan 8.290 nan 0.000 0.584 460 E N -0.454 119.731 120.200 -0.024 0.000 2.072 460 E HA -0.094 4.256 4.350 0.000 0.000 0.190 460 E C 2.103 178.729 176.600 0.043 0.000 0.982 460 E CA 1.460 57.869 56.400 0.015 0.000 0.803 460 E CB -0.042 29.656 29.700 -0.004 0.000 0.755 460 E HN 0.626 nan 8.360 nan 0.000 0.453 461 E N -0.181 120.010 120.200 -0.015 0.000 2.077 461 E HA -0.177 4.173 4.350 0.000 0.000 0.193 461 E C 2.030 178.560 176.600 -0.117 0.000 0.989 461 E CA 1.432 57.804 56.400 -0.046 0.000 0.800 461 E CB 0.126 29.797 29.700 -0.050 0.000 0.746 461 E HN 0.148 nan 8.360 nan 0.000 0.452 462 V N 0.804 120.618 119.914 -0.167 0.000 2.343 462 V HA -0.222 3.898 4.120 0.000 0.000 0.247 462 V C 2.092 177.886 176.094 -0.500 0.000 1.051 462 V CA 1.906 63.976 62.300 -0.384 0.000 1.036 462 V CB -0.698 30.908 31.823 -0.362 0.000 0.654 462 V HN 0.374 nan 8.190 nan 0.000 0.451 463 F N 0.509 120.245 119.950 -0.356 0.000 2.095 463 F HA -0.216 4.311 4.527 0.000 0.000 0.298 463 F C 2.051 177.727 175.800 -0.207 0.000 1.104 463 F CA 1.819 59.669 58.000 -0.249 0.000 1.232 463 F CB -0.282 38.639 39.000 -0.132 0.000 0.987 463 F HN 0.028 nan 8.300 nan 0.000 0.475 464 L N -0.043 121.111 121.223 -0.115 0.000 2.056 464 L HA -0.193 4.147 4.340 0.000 0.000 0.207 464 L C 2.551 179.304 176.870 -0.194 0.000 1.078 464 L CA 1.780 56.520 54.840 -0.166 0.000 0.749 464 L CB -0.879 41.169 42.059 -0.018 0.000 0.901 464 L HN 0.247 nan 8.230 nan 0.000 0.433 465 E N -0.144 119.930 120.200 -0.209 0.000 2.058 465 E HA -0.258 4.092 4.350 0.000 0.000 0.194 465 E C 2.076 178.590 176.600 -0.144 0.000 0.997 465 E CA 1.604 57.899 56.400 -0.175 0.000 0.801 465 E CB -0.055 29.507 29.700 -0.231 0.000 0.746 465 E HN 0.609 nan 8.360 nan 0.000 0.450 466 H N -0.769 118.045 119.070 -0.427 0.000 2.321 466 H HA -0.079 4.477 4.556 0.000 0.000 0.300 466 H C 2.124 177.313 175.328 -0.232 0.000 1.087 466 H CA 0.638 56.335 56.048 -0.584 0.000 1.319 466 H CB 0.010 29.211 29.762 -0.935 0.000 1.379 466 H HN 0.270 nan 8.280 nan 0.000 0.501 467 A N 1.347 124.036 122.820 -0.218 0.000 1.940 467 A HA -0.199 4.121 4.320 0.000 0.000 0.219 467 A C 2.277 179.905 177.584 0.073 0.000 1.176 467 A CA 1.400 53.312 52.037 -0.208 0.000 0.631 467 A CB -0.374 18.299 19.000 -0.545 0.000 0.814 467 A HN 0.334 nan 8.150 nan 0.000 0.446 468 R N -0.760 119.759 120.500 0.032 0.000 2.075 468 R HA -0.014 4.326 4.340 0.000 0.000 0.232 468 R C 1.980 178.364 176.300 0.140 0.000 1.126 468 R CA 1.505 57.657 56.100 0.086 0.000 0.963 468 R CB -0.429 29.893 30.300 0.035 0.000 0.858 468 R HN 0.585 nan 8.270 nan 0.000 0.435 469 I N 0.527 121.211 120.570 0.191 0.000 2.252 469 I HA -0.279 3.891 4.170 0.000 0.000 0.245 469 I C 2.187 178.537 176.117 0.389 0.000 1.102 469 I CA 1.315 62.796 61.300 0.301 0.000 1.385 469 I CB -0.189 38.083 38.000 0.454 0.000 1.064 469 I HN 0.122 nan 8.210 nan 0.000 0.414 470 I N 0.692 121.493 120.570 0.385 0.000 2.179 470 I HA -0.325 3.845 4.170 0.000 0.000 0.242 470 I C 2.637 178.944 176.117 0.316 0.000 1.088 470 I CA 1.455 62.985 61.300 0.383 0.000 1.357 470 I CB -0.397 37.834 38.000 0.385 0.000 1.051 470 I HN 0.187 nan 8.210 nan 0.000 0.409 471 K N 0.792 121.367 120.400 0.290 0.000 2.097 471 K HA -0.241 4.080 4.320 0.000 0.000 0.206 471 K C 2.147 178.760 176.600 0.022 0.000 1.049 471 K CA 1.524 57.844 56.287 0.056 0.000 0.933 471 K CB -0.036 32.490 32.500 0.044 0.000 0.717 471 K HN 0.368 nan 8.250 nan 0.000 0.442 472 Q N -0.820 119.012 119.800 0.053 0.000 2.119 472 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 472 Q C 1.502 177.437 176.000 -0.109 0.000 0.972 472 Q CA 1.456 57.227 55.803 -0.054 0.000 0.847 472 Q CB -0.010 28.662 28.738 -0.109 0.000 0.903 472 Q HN 0.422 nan 8.270 nan 0.000 0.433 473 Y N -0.642 119.671 120.300 0.021 0.000 2.616 473 Y HA 0.019 4.569 4.550 0.000 0.000 0.296 473 Y C 1.589 177.479 175.900 -0.016 0.000 1.154 473 Y CA 0.890 58.992 58.100 0.005 0.000 1.325 473 Y CB 0.181 38.649 38.460 0.014 0.000 1.007 473 Y HN 0.253 nan 8.280 nan 0.000 0.542 474 G N -0.141 108.708 108.800 0.082 0.000 2.153 474 G HA2 -0.229 3.731 3.960 0.000 0.000 0.252 474 G HA3 -0.229 3.731 3.960 0.000 0.000 0.252 474 G C 0.282 175.192 174.900 0.017 0.000 0.994 474 G CA 0.056 45.160 45.100 0.005 0.000 0.698 474 G HN 0.637 nan 8.290 nan 0.000 0.521 475 A N -0.360 122.506 122.820 0.076 0.000 2.302 475 A HA 0.946 5.267 4.320 0.000 0.000 0.285 475 A C 0.839 178.489 177.584 0.110 0.000 1.105 475 A CA 0.778 52.863 52.037 0.079 0.000 0.816 475 A CB 0.891 19.945 19.000 0.091 0.000 1.067 475 A HN 2.020 nan 8.150 nan 0.000 0.489 476 A N 0.507 123.393 122.820 0.109 0.000 2.272 476 A HA 0.705 5.025 4.320 0.000 0.000 0.275 476 A C 0.371 178.080 177.584 0.207 0.000 1.096 476 A CA 0.219 52.370 52.037 0.189 0.000 0.822 476 A CB 0.563 19.634 19.000 0.118 0.000 1.088 476 A HN 1.248 nan 8.150 nan 0.000 0.495 477 T N -0.440 114.240 114.554 0.210 0.000 2.956 477 T HA 0.480 4.830 4.350 0.000 0.000 0.312 477 T C -1.012 173.706 174.700 0.030 0.000 1.151 477 T CA -0.397 61.761 62.100 0.096 0.000 1.024 477 T CB 0.963 69.858 68.868 0.046 0.000 1.140 477 T HN 0.634 nan 8.240 nan 0.000 0.473 478 V N 4.834 124.771 119.914 0.039 0.000 2.614 478 V HA 0.504 4.624 4.120 0.000 0.000 0.291 478 V C 0.407 176.537 176.094 0.061 0.000 1.049 478 V CA -0.192 62.135 62.300 0.044 0.000 1.038 478 V CB 1.210 33.076 31.823 0.072 0.000 0.980 478 V HN 0.748 nan 8.190 nan 0.000 0.481 482 F N 2.446 122.383 119.950 -0.022 0.000 2.607 482 F HA 0.617 5.144 4.527 0.000 0.000 0.322 482 F C -0.830 174.935 175.800 -0.058 0.000 1.176 482 F CA -1.010 56.970 58.000 -0.033 0.000 0.977 482 F CB 1.674 40.670 39.000 -0.005 0.000 1.242 482 F HN 0.631 nan 8.300 nan 0.000 0.465 483 D N 2.254 122.783 120.400 0.215 0.000 2.758 483 D HA 0.282 4.922 4.640 0.000 0.000 0.262 483 D C 0.392 176.784 176.300 0.154 0.000 1.113 483 D CA -0.427 53.639 54.000 0.111 0.000 1.114 483 D CB 0.475 41.256 40.800 -0.032 0.000 1.363 483 D HN 0.352 nan 8.370 nan 0.000 0.617 484 E N -0.788 119.444 120.200 0.052 0.000 2.401 484 E HA -0.064 4.286 4.350 0.000 0.000 0.199 484 E C 1.083 177.709 176.600 0.043 0.000 1.023 484 E CA 1.060 57.492 56.400 0.053 0.000 0.859 484 E CB -0.126 29.578 29.700 0.008 0.000 0.780 484 E HN 0.370 nan 8.360 nan 0.000 0.523 485 K N -0.427 119.972 120.400 -0.001 0.000 2.367 485 K HA 0.284 4.604 4.320 0.000 0.000 0.194 485 K C 0.624 177.168 176.600 -0.094 0.000 1.027 485 K CA 0.409 56.671 56.287 -0.041 0.000 1.075 485 K CB 1.039 33.499 32.500 -0.066 0.000 0.845 485 K HN 0.158 nan 8.250 nan 0.000 0.529 486 G N 1.444 110.148 108.800 -0.159 0.000 2.331 486 G HA2 -0.181 3.779 3.960 0.000 0.000 0.402 486 G HA3 -0.181 3.779 3.960 0.000 0.000 0.402 486 G C -1.702 172.523 174.900 -1.124 0.000 1.275 486 G CA -0.975 43.822 45.100 -0.506 0.000 1.003 486 G HN 0.119 nan 8.290 nan 0.000 0.500 487 Q N 0.195 119.159 119.800 -1.393 0.000 2.313 487 Q HA 0.555 4.896 4.340 0.000 0.000 0.266 487 Q C 0.598 176.302 176.000 -0.493 0.000 0.989 487 Q CA 0.186 55.336 55.803 -1.087 0.000 0.890 487 Q CB 0.790 29.126 28.738 -0.670 0.000 1.200 487 Q HN 1.487 nan 8.270 nan 0.000 0.396 488 A N 4.322 126.941 122.820 -0.334 0.000 2.438 488 A HA 0.074 4.394 4.320 0.000 0.000 0.280 488 A C 0.066 177.521 177.584 -0.215 0.000 1.160 488 A CA -0.244 51.659 52.037 -0.223 0.000 0.821 488 A CB 0.008 18.908 19.000 -0.166 0.000 1.101 488 A HN 0.946 nan 8.150 nan 0.000 0.515 489 D N 1.918 122.196 120.400 -0.203 0.000 2.394 489 D HA -0.014 4.626 4.640 0.000 0.000 0.226 489 D C 0.971 177.204 176.300 -0.112 0.000 0.990 489 D CA 1.224 55.063 54.000 -0.268 0.000 0.902 489 D CB -0.889 39.800 40.800 -0.185 0.000 1.038 489 D HN 0.512 nan 8.370 nan 0.000 0.499 490 T N -2.552 111.982 114.554 -0.034 0.000 2.874 490 T HA 0.626 4.976 4.350 0.000 0.000 0.281 490 T C 1.428 176.103 174.700 -0.042 0.000 0.994 490 T CA -0.151 61.957 62.100 0.014 0.000 1.015 490 T CB 1.917 70.787 68.868 0.003 0.000 1.028 490 T HN 0.098 nan 8.240 nan 0.000 0.523 491 A N 1.465 124.270 122.820 -0.025 0.000 1.908 491 A HA 0.120 4.440 4.320 0.000 0.000 0.218 491 A C 2.655 180.145 177.584 -0.157 0.000 1.181 491 A CA 2.023 54.015 52.037 -0.075 0.000 0.627 491 A CB -1.598 17.375 19.000 -0.045 0.000 0.818 491 A HN 1.291 nan 8.150 nan 0.000 0.445 492 A N -0.591 122.141 122.820 -0.147 0.000 1.908 492 A HA -0.185 4.135 4.320 0.000 0.000 0.218 492 A C 2.253 179.707 177.584 -0.217 0.000 1.181 492 A CA 1.587 53.504 52.037 -0.199 0.000 0.627 492 A CB -0.468 18.446 19.000 -0.142 0.000 0.818 492 A HN 0.423 nan 8.150 nan 0.000 0.445 493 R N -0.037 120.364 120.500 -0.166 0.000 2.081 493 R HA -0.082 4.258 4.340 0.000 0.000 0.235 493 R C 2.071 178.254 176.300 -0.196 0.000 1.131 493 R CA 1.661 57.660 56.100 -0.168 0.000 0.960 493 R CB -0.557 29.659 30.300 -0.142 0.000 0.856 493 R HN 0.617 nan 8.270 nan 0.000 0.436 494 K N 0.307 120.591 120.400 -0.194 0.000 2.057 494 K HA -0.072 4.248 4.320 0.000 0.000 0.207 494 K C 2.223 178.655 176.600 -0.281 0.000 1.049 494 K CA 1.272 57.437 56.287 -0.203 0.000 0.931 494 K CB -0.198 32.194 32.500 -0.180 0.000 0.714 494 K HN 0.118 nan 8.250 nan 0.000 0.440 495 I N 1.082 121.431 120.570 -0.368 0.000 2.252 495 I HA -0.259 3.911 4.170 0.000 0.000 0.245 495 I C 2.677 178.479 176.117 -0.525 0.000 1.102 495 I CA 1.162 62.112 61.300 -0.584 0.000 1.385 495 I CB -0.239 37.203 38.000 -0.930 0.000 1.064 495 I HN 0.291 nan 8.210 nan 0.000 0.414 496 E N 1.083 121.049 120.200 -0.391 0.000 2.038 496 E HA -0.221 4.129 4.350 0.000 0.000 0.195 496 E C 2.283 178.751 176.600 -0.220 0.000 1.000 496 E CA 1.964 58.197 56.400 -0.280 0.000 0.803 496 E CB 0.083 29.656 29.700 -0.213 0.000 0.750 496 E HN 0.275 nan 8.360 nan 0.000 0.448 497 V N 0.606 120.395 119.914 -0.208 0.000 2.358 497 V HA -0.291 3.829 4.120 0.000 0.000 0.246 497 V C 2.615 178.599 176.094 -0.184 0.000 1.047 497 V CA 1.620 63.821 62.300 -0.166 0.000 1.035 497 V CB -0.453 31.293 31.823 -0.128 0.000 0.658 497 V HN 0.532 nan 8.190 nan 0.000 0.452 498 C N -0.350 118.770 119.300 -0.300 0.000 2.446 498 C HA -0.122 4.338 4.460 0.000 0.000 0.277 498 C C 2.801 177.576 174.990 -0.359 0.000 1.275 498 C CA 0.959 59.624 59.018 -0.588 0.000 1.727 498 C CB -0.824 26.317 27.740 -0.999 0.000 2.010 498 C HN 0.629 nan 8.230 nan 0.000 0.486 499 E N 1.450 121.540 120.200 -0.183 0.000 2.058 499 E HA -0.242 4.108 4.350 0.000 0.000 0.194 499 E C 2.355 179.007 176.600 0.087 0.000 0.997 499 E CA 1.390 57.807 56.400 0.029 0.000 0.801 499 E CB -0.422 29.298 29.700 0.034 0.000 0.746 499 E HN 0.639 nan 8.360 nan 0.000 0.450 500 R N 0.031 120.530 120.500 -0.001 0.000 2.075 500 R HA -0.082 4.258 4.340 0.000 0.000 0.232 500 R C 2.335 178.662 176.300 0.045 0.000 1.126 500 R CA 1.409 57.514 56.100 0.009 0.000 0.963 500 R CB -0.325 29.938 30.300 -0.063 0.000 0.858 500 R HN 0.153 nan 8.270 nan 0.000 0.435 501 A N 0.147 122.990 122.820 0.038 0.000 1.902 501 A HA -0.223 4.097 4.320 0.000 0.000 0.217 501 A C 2.031 179.842 177.584 0.378 0.000 1.181 501 A CA 1.347 53.462 52.037 0.130 0.000 0.623 501 A CB -0.927 18.191 19.000 0.196 0.000 0.818 501 A HN 0.624 nan 8.150 nan 0.000 0.443 502 Y N 0.185 120.685 120.300 0.333 0.000 2.128 502 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 502 Y C 2.558 178.579 175.900 0.201 0.000 1.154 502 Y CA 2.380 60.689 58.100 0.348 0.000 1.149 502 Y CB -0.219 38.445 38.460 0.340 0.000 0.976 502 Y HN 0.254 nan 8.280 nan 0.000 0.505 503 R N 0.390 121.063 120.500 0.289 0.000 2.070 503 R HA -0.150 4.190 4.340 0.000 0.000 0.233 503 R C 2.320 178.674 176.300 0.090 0.000 1.137 503 R CA 1.960 58.158 56.100 0.164 0.000 0.945 503 R CB -0.971 29.424 30.300 0.159 0.000 0.845 503 R HN 0.477 nan 8.270 nan 0.000 0.430 504 L N -0.186 121.114 121.223 0.127 0.000 2.012 504 L HA -0.233 4.107 4.340 0.000 0.000 0.210 504 L C 2.323 179.269 176.870 0.127 0.000 1.073 504 L CA 1.415 56.344 54.840 0.149 0.000 0.748 504 L CB -0.503 41.703 42.059 0.244 0.000 0.891 504 L HN 0.214 nan 8.230 nan 0.000 0.431 505 L N -1.224 120.071 121.223 0.119 0.000 2.005 505 L HA -0.193 4.147 4.340 0.000 0.000 0.207 505 L C 2.455 179.332 176.870 0.012 0.000 1.072 505 L CA 0.981 55.824 54.840 0.005 0.000 0.744 505 L CB -0.443 41.551 42.059 -0.108 0.000 0.895 505 L HN 0.043 nan 8.230 nan 0.000 0.433 506 V N -0.514 119.341 119.914 -0.099 0.000 2.379 506 V HA -0.225 3.895 4.120 0.000 0.000 0.245 506 V C 1.902 177.976 176.094 -0.033 0.000 1.044 506 V CA 1.752 63.979 62.300 -0.122 0.000 1.036 506 V CB -0.410 31.198 31.823 -0.358 0.000 0.664 506 V HN 0.413 nan 8.190 nan 0.000 0.453 507 D N -0.443 119.951 120.400 -0.011 0.000 2.183 507 D HA -0.025 4.615 4.640 0.000 0.000 0.205 507 D C 2.205 178.520 176.300 0.026 0.000 0.962 507 D CA 0.944 54.953 54.000 0.016 0.000 0.849 507 D CB 0.033 40.852 40.800 0.030 0.000 0.978 507 D HN 0.371 nan 8.370 nan 0.000 0.488 508 K N -0.063 120.359 120.400 0.036 0.000 2.276 508 K HA 0.135 4.455 4.320 0.000 0.000 0.198 508 K C 1.682 178.304 176.600 0.036 0.000 1.052 508 K CA 0.216 56.525 56.287 0.037 0.000 0.984 508 K CB 1.045 33.572 32.500 0.046 0.000 0.836 508 K HN -0.055 nan 8.250 nan 0.000 0.490 509 V N 0.111 120.055 119.914 0.049 0.000 3.471 509 V HA 0.104 4.224 4.120 0.000 0.000 0.258 509 V C 1.066 177.211 176.094 0.084 0.000 1.192 509 V CA 0.808 63.149 62.300 0.069 0.000 1.116 509 V CB 0.282 32.156 31.823 0.085 0.000 0.792 509 V HN 0.558 nan 8.190 nan 0.000 0.459 510 G N 0.676 109.517 108.800 0.069 0.000 2.198 510 G HA2 -0.325 3.635 3.960 0.000 0.000 0.260 510 G HA3 -0.325 3.635 3.960 0.000 0.000 0.260 510 G C -0.036 174.899 174.900 0.058 0.000 1.025 510 G CA 0.180 45.307 45.100 0.044 0.000 0.769 510 G HN 0.403 nan 8.290 nan 0.000 0.507 511 F N 0.910 120.824 119.950 -0.059 0.000 2.484 511 F HA 0.420 4.947 4.527 0.000 0.000 0.360 511 F C 0.895 176.660 175.800 -0.058 0.000 1.101 511 F CA -0.619 57.346 58.000 -0.057 0.000 1.251 511 F CB 0.629 39.584 39.000 -0.076 0.000 1.132 511 F HN 0.157 nan 8.300 nan 0.000 0.570 512 N N 7.460 126.016 118.700 -0.240 0.000 2.438 512 N HA 0.067 4.807 4.740 0.000 0.000 0.267 512 N C -1.768 173.798 175.510 0.093 0.000 1.222 512 N CA -1.923 51.090 53.050 -0.063 0.000 0.930 512 N CB 0.898 39.316 38.487 -0.115 0.000 1.083 512 N HN 0.259 nan 8.380 nan 0.000 0.476 513 P HA -0.150 nan 4.420 nan 0.000 0.219 513 P C 0.611 177.904 177.300 -0.011 0.000 1.146 513 P CA 1.420 64.531 63.100 0.017 0.000 0.808 513 P CB 0.039 31.716 31.700 -0.039 0.000 0.779 514 H N -0.518 118.591 119.070 0.065 0.000 2.546 514 H HA 0.001 4.557 4.556 0.000 0.000 0.277 514 H C 0.615 176.052 175.328 0.183 0.000 1.004 514 H CA 0.905 56.988 56.048 0.059 0.000 1.231 514 H CB -0.199 29.603 29.762 0.067 0.000 1.382 514 H HN 0.191 nan 8.280 nan 0.000 0.580 515 D N 0.517 121.073 120.400 0.260 0.000 2.340 515 D HA 0.148 4.788 4.640 0.000 0.000 0.217 515 D C 0.410 176.930 176.300 0.366 0.000 1.081 515 D CA 0.108 54.273 54.000 0.274 0.000 0.842 515 D CB 0.527 41.395 40.800 0.114 0.000 0.934 515 D HN 0.303 nan 8.370 nan 0.000 0.511 516 I N 1.429 122.143 120.570 0.240 0.000 2.321 516 I HA 0.280 4.450 4.170 0.000 0.000 0.291 516 I C -0.007 176.068 176.117 -0.069 0.000 0.998 516 I CA -0.498 60.797 61.300 -0.010 0.000 1.227 516 I CB 1.521 39.412 38.000 -0.181 0.000 1.368 516 I HN -0.341 nan 8.210 nan 0.000 0.466 517 I N 6.610 127.113 120.570 -0.111 0.000 2.390 517 I HA 0.293 4.463 4.170 0.000 0.000 0.283 517 I C -0.624 175.432 176.117 -0.102 0.000 1.016 517 I CA -0.452 60.839 61.300 -0.015 0.000 1.151 517 I CB 0.756 38.794 38.000 0.064 0.000 1.293 517 I HN 0.304 nan 8.210 nan 0.000 0.458 518 F N 4.088 124.131 119.950 0.154 0.000 2.412 518 F HA 0.218 4.746 4.527 0.000 0.000 0.348 518 F C 0.748 176.624 175.800 0.126 0.000 1.102 518 F CA -0.271 57.802 58.000 0.122 0.000 1.196 518 F CB 0.511 39.563 39.000 0.088 0.000 1.144 518 F HN 0.380 nan 8.300 nan 0.000 0.541 519 D N 5.156 125.759 120.400 0.339 0.000 2.461 519 D HA 0.302 4.942 4.640 0.000 0.000 0.240 519 D C -2.222 174.226 176.300 0.248 0.000 1.094 519 D CA -2.192 51.987 54.000 0.298 0.000 0.868 519 D CB 1.696 42.645 40.800 0.249 0.000 1.062 519 D HN 0.137 nan 8.370 nan 0.000 0.530 520 P HA 0.085 nan 4.420 nan 0.000 0.242 520 P C -0.989 176.414 177.300 0.172 0.000 1.197 520 P CA 0.008 63.110 63.100 0.004 0.000 0.765 520 P CB 0.078 31.546 31.700 -0.387 0.000 0.936 521 N N -1.830 117.091 118.700 0.369 0.000 3.596 521 N HA -0.082 4.658 4.740 0.000 0.000 0.265 521 N C -0.907 174.777 175.510 0.289 0.000 1.939 521 N CA 0.134 53.331 53.050 0.243 0.000 2.197 521 N CB -1.415 37.108 38.487 0.060 0.000 0.622 521 N HN -0.176 nan 8.380 nan 0.000 0.510 522 V N 4.096 124.061 119.914 0.086 0.000 2.408 522 V HA 0.388 4.508 4.120 0.000 0.000 0.267 522 V C 0.928 176.940 176.094 -0.137 0.000 1.047 522 V CA -0.189 61.999 62.300 -0.186 0.000 0.937 522 V CB 0.810 32.368 31.823 -0.441 0.000 0.999 522 V HN 0.368 nan 8.190 nan 0.000 0.472 523 L N 3.970 125.123 121.223 -0.117 0.000 2.342 523 L HA 0.753 5.093 4.340 0.000 0.000 0.271 523 L C 0.630 177.517 176.870 0.027 0.000 1.008 523 L CA -0.846 53.936 54.840 -0.097 0.000 0.818 523 L CB 1.782 43.678 42.059 -0.272 0.000 1.296 523 L HN 0.654 nan 8.230 nan 0.000 0.427 524 A N 2.036 124.883 122.820 0.046 0.000 2.540 524 A HA 0.405 4.725 4.320 0.000 0.000 0.239 524 A C 0.083 177.782 177.584 0.191 0.000 1.061 524 A CA -0.143 51.971 52.037 0.129 0.000 0.758 524 A CB 0.066 19.168 19.000 0.169 0.000 0.991 524 A HN 0.571 nan 8.150 nan 0.000 0.502 525 V N -0.587 119.439 119.914 0.185 0.000 3.345 525 V HA 0.832 4.952 4.120 0.000 0.000 0.308 525 V C 0.994 177.196 176.094 0.181 0.000 1.168 525 V CA -0.424 61.982 62.300 0.176 0.000 1.024 525 V CB 0.465 32.382 31.823 0.157 0.000 1.211 525 V HN 2.719 nan 8.190 nan 0.000 0.461 526 A N 0.111 123.020 122.820 0.147 0.000 2.640 526 A HA -0.166 4.154 4.320 0.000 0.000 0.300 526 A C 1.155 178.762 177.584 0.038 0.000 1.499 526 A CA 1.400 53.508 52.037 0.117 0.000 0.759 526 A CB -2.422 16.730 19.000 0.252 0.000 1.048 526 A HN 2.295 nan 8.150 nan 0.000 0.450 527 T N -3.754 110.844 114.554 0.073 0.000 3.107 527 T HA 0.450 4.800 4.350 0.000 0.000 0.249 527 T C 2.221 176.924 174.700 0.006 0.000 1.096 527 T CA 1.355 63.504 62.100 0.081 0.000 1.012 527 T CB 0.332 69.353 68.868 0.255 0.000 0.977 527 T HN 2.429 nan 8.240 nan 0.000 0.527 528 G N 1.500 110.281 108.800 -0.031 0.000 2.199 528 G HA2 -0.181 3.780 3.960 0.000 0.000 0.254 528 G HA3 -0.181 3.780 3.960 0.000 0.000 0.254 528 G C -0.061 174.776 174.900 -0.105 0.000 0.982 528 G CA 0.034 45.101 45.100 -0.056 0.000 0.632 528 G HN 0.552 nan 8.290 nan 0.000 0.529 529 I N 1.508 121.965 120.570 -0.189 0.000 2.328 529 I HA 0.292 4.462 4.170 0.000 0.000 0.287 529 I C 1.273 177.185 176.117 -0.340 0.000 1.012 529 I CA -0.683 60.407 61.300 -0.351 0.000 1.195 529 I CB 1.033 38.577 38.000 -0.759 0.000 1.350 529 I HN 0.407 nan 8.210 nan 0.000 0.464 530 E N 4.398 124.470 120.200 -0.213 0.000 2.160 530 E HA -0.231 4.119 4.350 0.000 0.000 0.195 530 E C 0.858 177.354 176.600 -0.174 0.000 0.991 530 E CA 1.574 57.884 56.400 -0.150 0.000 0.810 530 E CB 0.466 30.108 29.700 -0.096 0.000 0.742 530 E HN 0.563 nan 8.360 nan 0.000 0.466 531 E N -0.434 119.633 120.200 -0.221 0.000 2.333 531 E HA -0.137 4.213 4.350 0.000 0.000 0.198 531 E C 1.093 177.546 176.600 -0.246 0.000 1.007 531 E CA 1.056 57.361 56.400 -0.158 0.000 0.845 531 E CB -0.113 29.539 29.700 -0.081 0.000 0.766 531 E HN 0.580 nan 8.360 nan 0.000 0.507 532 H N -0.973 117.807 119.070 -0.484 0.000 2.553 532 H HA 0.157 4.713 4.556 0.000 0.000 0.265 532 H C 1.087 176.020 175.328 -0.657 0.000 0.964 532 H CA -0.275 55.174 56.048 -0.999 0.000 1.156 532 H CB 0.401 29.862 29.762 -0.502 0.000 1.411 532 H HN 0.062 nan 8.280 nan 0.000 0.558 533 N N 1.120 119.694 118.700 -0.209 0.000 2.289 533 N HA -0.141 4.599 4.740 0.000 0.000 0.184 533 N C 1.282 176.777 175.510 -0.025 0.000 1.016 533 N CA 0.998 54.003 53.050 -0.075 0.000 0.872 533 N CB -0.109 38.352 38.487 -0.043 0.000 0.973 533 N HN 0.325 nan 8.380 nan 0.000 0.433 534 N N -0.445 118.231 118.700 -0.040 0.000 2.270 534 N HA 0.038 4.778 4.740 0.000 0.000 0.198 534 N C 0.635 176.280 175.510 0.226 0.000 1.117 534 N CA -0.053 53.045 53.050 0.081 0.000 0.845 534 N CB 0.008 38.540 38.487 0.076 0.000 0.980 534 N HN 0.091 nan 8.380 nan 0.000 0.486 535 Y N 0.303 120.669 120.300 0.109 0.000 2.224 535 Y HA -0.018 4.532 4.550 0.000 0.000 0.289 535 Y C 2.254 178.258 175.900 0.174 0.000 1.146 535 Y CA 0.725 58.891 58.100 0.110 0.000 1.182 535 Y CB -0.909 37.585 38.460 0.056 0.000 0.983 535 Y HN 0.140 nan 8.280 nan 0.000 0.524 536 A N -0.624 122.401 122.820 0.342 0.000 1.897 536 A HA -0.074 4.246 4.320 0.000 0.000 0.215 536 A C 2.504 180.337 177.584 0.416 0.000 1.181 536 A CA 1.548 53.829 52.037 0.406 0.000 0.620 536 A CB -1.061 18.165 19.000 0.377 0.000 0.821 536 A HN 0.199 nan 8.150 nan 0.000 0.443 537 V N 0.883 120.965 119.914 0.278 0.000 2.343 537 V HA -0.259 3.861 4.120 0.000 0.000 0.247 537 V C 2.124 178.342 176.094 0.206 0.000 1.051 537 V CA 2.273 64.695 62.300 0.203 0.000 1.036 537 V CB -0.794 31.107 31.823 0.130 0.000 0.654 537 V HN 0.510 nan 8.190 nan 0.000 0.451 538 D N -0.562 119.974 120.400 0.227 0.000 2.117 538 D HA -0.188 4.452 4.640 0.000 0.000 0.197 538 D C 1.934 178.338 176.300 0.173 0.000 0.987 538 D CA 1.371 55.475 54.000 0.173 0.000 0.829 538 D CB -0.234 40.675 40.800 0.182 0.000 0.961 538 D HN 0.470 nan 8.370 nan 0.000 0.460 539 F N 1.514 121.554 119.950 0.149 0.000 2.102 539 F HA -0.133 4.394 4.527 0.000 0.000 0.298 539 F C 2.264 178.147 175.800 0.139 0.000 1.105 539 F CA 1.100 59.202 58.000 0.170 0.000 1.239 539 F CB -0.278 38.907 39.000 0.309 0.000 0.991 539 F HN -0.152 nan 8.300 nan 0.000 0.474 540 I N 0.140 120.947 120.570 0.394 0.000 2.252 540 I HA -0.269 3.901 4.170 0.000 0.000 0.245 540 I C 2.484 178.651 176.117 0.083 0.000 1.102 540 I CA 1.774 63.201 61.300 0.212 0.000 1.385 540 I CB -0.604 37.494 38.000 0.163 0.000 1.064 540 I HN 0.273 nan 8.210 nan 0.000 0.414 541 E N 1.458 121.706 120.200 0.080 0.000 2.072 541 E HA -0.236 4.114 4.350 0.000 0.000 0.191 541 E C 2.277 178.894 176.600 0.028 0.000 0.985 541 E CA 1.314 57.745 56.400 0.051 0.000 0.801 541 E CB -0.035 29.693 29.700 0.047 0.000 0.750 541 E HN 0.461 nan 8.360 nan 0.000 0.452 542 A N 0.393 123.189 122.820 -0.040 0.000 1.933 542 A HA -0.150 4.170 4.320 0.000 0.000 0.218 542 A C 2.372 179.919 177.584 -0.062 0.000 1.175 542 A CA 1.904 53.891 52.037 -0.084 0.000 0.628 542 A CB -0.933 17.949 19.000 -0.196 0.000 0.814 542 A HN 0.349 nan 8.150 nan 0.000 0.444 543 T N -0.130 114.334 114.554 -0.150 0.000 2.652 543 T HA -0.093 4.257 4.350 0.000 0.000 0.267 543 T C 2.003 176.700 174.700 -0.004 0.000 1.039 543 T CA 1.679 63.716 62.100 -0.105 0.000 1.153 543 T CB -0.756 68.063 68.868 -0.082 0.000 0.863 543 T HN 0.598 nan 8.240 nan 0.000 0.428 544 G N -0.336 108.476 108.800 0.020 0.000 2.446 544 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 544 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 544 G C 1.370 176.285 174.900 0.026 0.000 1.168 544 G CA 0.848 45.961 45.100 0.022 0.000 0.771 544 G HN 0.595 nan 8.290 nan 0.000 0.551 545 W N 1.085 122.329 121.300 -0.093 0.000 2.355 545 W HA -0.021 4.639 4.660 -0.000 0.000 0.309 545 W C 2.450 178.891 176.519 -0.131 0.000 1.206 545 W CA 1.404 58.686 57.345 -0.106 0.000 1.284 545 W CB -0.156 29.235 29.460 -0.115 0.000 1.145 545 W HN 0.185 nan 8.180 nan 0.000 0.502 546 I N 0.559 121.221 120.570 0.154 0.000 2.179 546 I HA -0.351 3.819 4.170 0.000 0.000 0.242 546 I C 2.531 178.551 176.117 -0.162 0.000 1.088 546 I CA 1.241 62.547 61.300 0.011 0.000 1.357 546 I CB -0.602 37.423 38.000 0.042 0.000 1.051 546 I HN -0.108 nan 8.210 nan 0.000 0.409 547 R N 1.031 121.469 120.500 -0.103 0.000 2.148 547 R HA -0.105 4.235 4.340 0.000 0.000 0.227 547 R C 2.052 178.240 176.300 -0.187 0.000 1.103 547 R CA 1.150 57.185 56.100 -0.109 0.000 0.983 547 R CB -0.518 29.753 30.300 -0.048 0.000 0.874 547 R HN 0.436 nan 8.270 nan 0.000 0.451 548 K N -0.171 120.068 120.400 -0.267 0.000 2.243 548 K HA 0.083 4.403 4.320 0.000 0.000 0.201 548 K C 1.315 177.648 176.600 -0.446 0.000 1.051 548 K CA 0.596 56.695 56.287 -0.313 0.000 0.970 548 K CB 0.246 32.559 32.500 -0.311 0.000 0.755 548 K HN 0.149 nan 8.250 nan 0.000 0.465 549 N N -0.166 118.128 118.700 -0.676 0.000 2.273 549 N HA 0.099 4.839 4.740 0.000 0.000 0.192 549 N C -0.251 174.882 175.510 -0.628 0.000 1.132 549 N CA 0.234 52.801 53.050 -0.805 0.000 0.887 549 N CB 1.026 38.537 38.487 -1.627 0.000 1.048 549 N HN 0.020 nan 8.380 nan 0.000 0.490 550 L N 3.000 123.870 121.223 -0.590 0.000 2.387 550 L HA 0.427 4.767 4.340 0.000 0.000 0.259 550 L C -2.565 173.994 176.870 -0.518 0.000 1.050 550 L CA -1.558 52.800 54.840 -0.804 0.000 0.922 550 L CB 1.314 42.918 42.059 -0.757 0.000 1.280 550 L HN -0.354 nan 8.230 nan 0.000 0.449 551 P HA 0.080 nan 4.420 nan 0.000 0.264 551 P C 1.010 178.258 177.300 -0.086 0.000 1.193 551 P CA 0.747 63.774 63.100 -0.122 0.000 0.763 551 P CB 1.034 32.714 31.700 -0.033 0.000 0.810 552 G N 2.108 110.787 108.800 -0.202 0.000 2.253 552 G HA2 -0.226 3.734 3.960 0.000 0.000 0.251 552 G HA3 -0.226 3.734 3.960 0.000 0.000 0.251 552 G C 0.478 175.146 174.900 -0.386 0.000 0.998 552 G CA 0.043 44.882 45.100 -0.436 0.000 0.621 552 G HN 0.858 nan 8.290 nan 0.000 0.524 553 A N 1.284 124.009 122.820 -0.158 0.000 2.407 553 A HA 0.628 4.948 4.320 0.000 0.000 0.248 553 A C 0.486 177.949 177.584 -0.203 0.000 1.082 553 A CA -0.099 51.881 52.037 -0.095 0.000 0.785 553 A CB 0.167 19.307 19.000 0.235 0.000 1.020 553 A HN 0.487 nan 8.150 nan 0.000 0.489 554 H N -0.134 118.981 119.070 0.076 0.000 2.508 554 H HA 0.566 5.122 4.556 0.000 0.000 0.344 554 H C -0.732 174.674 175.328 0.131 0.000 1.192 554 H CA -0.432 55.665 56.048 0.081 0.000 1.290 554 H CB 1.451 31.241 29.762 0.046 0.000 1.571 554 H HN 0.347 nan 8.280 nan 0.000 0.555 555 V N 1.038 121.112 119.914 0.267 0.000 2.638 555 V HA 0.301 4.421 4.120 0.000 0.000 0.306 555 V C 0.057 176.307 176.094 0.261 0.000 1.052 555 V CA -0.521 61.931 62.300 0.253 0.000 0.885 555 V CB 1.787 33.723 31.823 0.189 0.000 0.999 555 V HN 0.796 nan 8.190 nan 0.000 0.424 556 S N 2.566 118.440 115.700 0.289 0.000 2.704 556 S HA 0.998 5.468 4.470 0.000 0.000 0.296 556 S C -0.382 174.482 174.600 0.440 0.000 1.138 556 S CA 0.142 58.513 58.200 0.286 0.000 0.875 556 S CB 2.187 65.477 63.200 0.150 0.000 1.151 556 S HN 1.402 nan 8.310 nan 0.000 0.500 557 G N -0.586 108.417 108.800 0.339 0.000 2.632 557 G HA2 0.503 4.463 3.960 0.000 0.000 0.292 557 G HA3 0.503 4.463 3.960 0.000 0.000 0.292 557 G C -0.549 174.414 174.900 0.106 0.000 1.465 557 G CA -0.140 45.122 45.100 0.269 0.000 0.824 557 G HN 1.010 nan 8.290 nan 0.000 0.509 558 G N 0.279 109.097 108.800 0.029 0.000 2.770 558 G HA2 0.460 4.420 3.960 0.000 0.000 0.307 558 G HA3 0.460 4.420 3.960 0.000 0.000 0.307 558 G C 1.087 175.910 174.900 -0.127 0.000 0.863 558 G CA 0.139 45.221 45.100 -0.030 0.000 1.595 558 G HN 0.738 nan 8.290 nan 0.000 0.496 559 V N 2.278 122.110 119.914 -0.137 0.000 2.324 559 V HA -0.227 3.893 4.120 0.000 0.000 0.250 559 V C 2.889 178.743 176.094 -0.399 0.000 1.060 559 V CA 2.456 64.593 62.300 -0.271 0.000 1.042 559 V CB -0.445 31.284 31.823 -0.157 0.000 0.650 559 V HN 0.587 nan 8.190 nan 0.000 0.450 560 S N 0.264 115.749 115.700 -0.358 0.000 2.442 560 S HA -0.175 4.295 4.470 0.000 0.000 0.236 560 S C 1.648 176.249 174.600 0.001 0.000 1.007 560 S CA 1.459 59.508 58.200 -0.253 0.000 0.965 560 S CB -0.621 62.509 63.200 -0.117 0.000 0.773 560 S HN 0.748 nan 8.310 nan 0.000 0.504 561 N N 1.466 120.135 118.700 -0.051 0.000 2.289 561 N HA -0.052 4.688 4.740 0.000 0.000 0.184 561 N C 1.552 177.074 175.510 0.020 0.000 1.016 561 N CA 0.523 53.570 53.050 -0.006 0.000 0.872 561 N CB -0.269 38.172 38.487 -0.075 0.000 0.973 561 N HN 0.218 nan 8.380 nan 0.000 0.433 562 L N 0.730 121.911 121.223 -0.070 0.000 2.079 562 L HA -0.109 4.231 4.340 0.000 0.000 0.210 562 L C 1.515 178.457 176.870 0.120 0.000 1.081 562 L CA 1.503 56.300 54.840 -0.071 0.000 0.752 562 L CB -0.413 41.476 42.059 -0.284 0.000 0.896 562 L HN 0.186 nan 8.230 nan 0.000 0.433 563 S N -2.312 113.520 115.700 0.219 0.000 2.568 563 S HA 0.021 4.491 4.470 0.000 0.000 0.232 563 S C 1.536 176.314 174.600 0.296 0.000 0.975 563 S CA -0.264 58.099 58.200 0.272 0.000 0.949 563 S CB -1.073 62.239 63.200 0.186 0.000 0.829 563 S HN 0.398 nan 8.310 nan 0.000 0.479 564 F N 3.232 123.253 119.950 0.118 0.000 2.250 564 F HA -0.070 4.457 4.527 0.000 0.000 0.301 564 F C 1.944 177.755 175.800 0.019 0.000 1.077 564 F CA 1.276 59.316 58.000 0.067 0.000 1.348 564 F CB -0.376 38.646 39.000 0.038 0.000 1.040 564 F HN 0.259 nan 8.300 nan 0.000 0.509 565 S N -0.532 115.174 115.700 0.011 0.000 2.555 565 S HA -0.056 4.414 4.470 0.000 0.000 0.230 565 S C 0.783 174.997 174.600 -0.642 0.000 0.978 565 S CA 0.498 58.501 58.200 -0.329 0.000 0.934 565 S CB -0.531 62.450 63.200 -0.366 0.000 0.766 565 S HN 0.374 nan 8.310 nan 0.000 0.533 566 F N 1.512 121.406 119.950 -0.094 0.000 2.772 566 F HA 0.336 4.863 4.527 0.000 0.000 0.302 566 F C 0.719 176.454 175.800 -0.108 0.000 1.136 566 F CA -0.866 57.084 58.000 -0.085 0.000 1.322 566 F CB 0.037 39.004 39.000 -0.055 0.000 0.967 566 F HN -0.206 nan 8.300 nan 0.000 0.513 567 R N 0.453 120.888 120.500 -0.108 0.000 2.523 567 R HA 0.216 4.556 4.340 0.000 0.000 0.281 567 R C 1.383 177.651 176.300 -0.053 0.000 0.969 567 R CA 1.252 57.282 56.100 -0.116 0.000 1.093 567 R CB -0.133 30.005 30.300 -0.271 0.000 0.917 567 R HN 0.584 nan 8.270 nan 0.000 0.408 568 G N 2.460 111.253 108.800 -0.011 0.000 2.176 568 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 568 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 568 G C -0.077 174.846 174.900 0.038 0.000 0.979 568 G CA 0.140 45.244 45.100 0.007 0.000 0.641 568 G HN 0.663 nan 8.290 nan 0.000 0.530 569 N N 0.978 119.718 118.700 0.067 0.000 2.851 569 N HA 0.369 5.109 4.740 0.000 0.000 0.248 569 N C 0.945 176.490 175.510 0.058 0.000 1.221 569 N CA -0.634 52.467 53.050 0.084 0.000 0.847 569 N CB 0.517 39.086 38.487 0.138 0.000 1.150 569 N HN 0.100 nan 8.380 nan 0.000 0.507 570 N N 0.280 119.011 118.700 0.052 0.000 2.309 570 N HA -0.178 4.562 4.740 0.000 0.000 0.182 570 N C 1.269 176.777 175.510 -0.003 0.000 1.018 570 N CA 0.831 53.897 53.050 0.026 0.000 0.876 570 N CB -0.063 38.450 38.487 0.042 0.000 0.972 570 N HN 0.558 nan 8.380 nan 0.000 0.434 571 Y N 1.703 121.973 120.300 -0.050 0.000 2.145 571 Y HA -0.110 4.440 4.550 0.000 0.000 0.286 571 Y C 2.106 177.932 175.900 -0.122 0.000 1.145 571 Y CA 1.264 59.321 58.100 -0.071 0.000 1.148 571 Y CB -0.199 38.225 38.460 -0.060 0.000 0.981 571 Y HN -0.102 nan 8.280 nan 0.000 0.507 572 I N 0.667 121.159 120.570 -0.129 0.000 2.226 572 I HA -0.268 3.902 4.170 0.000 0.000 0.245 572 I C 2.381 178.247 176.117 -0.419 0.000 1.100 572 I CA 1.480 62.606 61.300 -0.290 0.000 1.374 572 I CB -1.194 36.641 38.000 -0.274 0.000 1.057 572 I HN 0.328 nan 8.210 nan 0.000 0.413 573 R N 0.605 120.911 120.500 -0.323 0.000 2.073 573 R HA -0.173 4.167 4.340 0.000 0.000 0.234 573 R C 2.119 177.906 176.300 -0.855 0.000 1.134 573 R CA 1.392 57.217 56.100 -0.458 0.000 0.952 573 R CB -0.306 29.854 30.300 -0.233 0.000 0.850 573 R HN 0.482 nan 8.270 nan 0.000 0.433 574 E N 0.677 120.540 120.200 -0.562 0.000 2.106 574 E HA -0.055 4.295 4.350 0.000 0.000 0.192 574 E C 0.872 177.233 176.600 -0.398 0.000 0.984 574 E CA 0.555 56.704 56.400 -0.418 0.000 0.806 574 E CB 0.002 29.575 29.700 -0.211 0.000 0.750 574 E HN 0.292 nan 8.360 nan 0.000 0.458 578 A N 1.316 124.243 122.820 0.178 0.000 1.902 578 A HA -0.075 4.245 4.320 0.000 0.000 0.217 578 A C 2.161 179.902 177.584 0.262 0.000 1.181 578 A CA 1.977 54.113 52.037 0.166 0.000 0.623 578 A CB -0.675 18.383 19.000 0.097 0.000 0.818 578 A HN 0.160 nan 8.150 nan 0.000 0.443 579 V N -1.168 118.921 119.914 0.291 0.000 2.358 579 V HA -0.226 3.894 4.120 0.000 0.000 0.246 579 V C 2.274 178.624 176.094 0.426 0.000 1.047 579 V CA 2.089 64.642 62.300 0.420 0.000 1.035 579 V CB -0.951 31.072 31.823 0.333 0.000 0.658 579 V HN 0.647 nan 8.190 nan 0.000 0.452 580 F N 0.493 120.570 119.950 0.213 0.000 2.102 580 F HA -0.170 4.357 4.527 0.000 0.000 0.298 580 F C 2.058 177.931 175.800 0.122 0.000 1.105 580 F CA 1.725 59.830 58.000 0.174 0.000 1.239 580 F CB -0.310 38.753 39.000 0.105 0.000 0.991 580 F HN 0.016 nan 8.300 nan 0.000 0.474 581 L N -0.930 120.336 121.223 0.072 0.000 2.046 581 L HA -0.253 4.087 4.340 0.000 0.000 0.208 581 L C 2.416 179.152 176.870 -0.222 0.000 1.077 581 L CA 1.711 56.455 54.840 -0.161 0.000 0.747 581 L CB -1.080 40.899 42.059 -0.135 0.000 0.896 581 L HN 0.279 nan 8.230 nan 0.000 0.432 582 Y N 0.087 120.212 120.300 -0.292 0.000 2.165 582 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 582 Y C 2.782 178.370 175.900 -0.520 0.000 1.155 582 Y CA 1.876 59.669 58.100 -0.511 0.000 1.164 582 Y CB -0.173 37.746 38.460 -0.901 0.000 0.978 582 Y HN 0.215 nan 8.280 nan 0.000 0.513 583 H N -1.097 117.879 119.070 -0.155 0.000 2.415 583 H HA 0.121 4.677 4.556 0.000 0.000 0.297 583 H C 2.325 177.510 175.328 -0.238 0.000 1.048 583 H CA 1.002 56.941 56.048 -0.182 0.000 1.365 583 H CB -0.466 29.288 29.762 -0.013 0.000 1.421 583 H HN 0.487 nan 8.280 nan 0.000 0.533 584 A N 1.207 123.880 122.820 -0.244 0.000 1.898 584 A HA -0.072 4.248 4.320 0.000 0.000 0.216 584 A C 2.545 180.054 177.584 -0.124 0.000 1.181 584 A CA 0.868 52.766 52.037 -0.231 0.000 0.620 584 A CB -0.696 17.998 19.000 -0.509 0.000 0.819 584 A HN 0.239 nan 8.150 nan 0.000 0.442 585 I N -0.455 119.999 120.570 -0.194 0.000 2.286 585 I HA -0.293 3.877 4.170 0.000 0.000 0.248 585 I C 2.655 178.687 176.117 -0.141 0.000 1.115 585 I CA 1.266 62.483 61.300 -0.138 0.000 1.392 585 I CB -0.337 37.520 38.000 -0.237 0.000 1.065 585 I HN 0.424 nan 8.210 nan 0.000 0.418 586 Q N 0.143 119.802 119.800 -0.235 0.000 2.291 586 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 586 Q C 1.785 177.723 176.000 -0.103 0.000 0.976 586 Q CA 0.909 56.588 55.803 -0.208 0.000 0.875 586 Q CB 0.041 28.599 28.738 -0.300 0.000 0.927 586 Q HN 0.509 nan 8.270 nan 0.000 0.450 587 Q N -0.765 118.995 119.800 -0.066 0.000 2.403 587 Q HA 0.159 4.500 4.340 0.000 0.000 0.203 587 Q C 0.646 176.642 176.000 -0.006 0.000 0.932 587 Q CA 0.706 56.494 55.803 -0.025 0.000 0.945 587 Q CB 1.257 29.994 28.738 -0.001 0.000 1.045 587 Q HN 0.367 nan 8.270 nan 0.000 0.511 593 I N 1.684 122.298 120.570 0.073 0.000 2.337 593 I HA 0.454 4.624 4.170 0.000 0.000 0.291 593 I C 0.544 176.674 176.117 0.021 0.000 1.046 593 I CA -0.588 60.730 61.300 0.029 0.000 1.324 593 I CB 0.939 38.945 38.000 0.010 0.000 1.409 593 I HN 0.459 nan 8.210 nan 0.000 0.494 594 V N 2.717 122.646 119.914 0.025 0.000 3.159 594 V HA 0.528 4.648 4.120 0.000 0.000 0.308 594 V C -0.478 175.621 176.094 0.008 0.000 1.190 594 V CA -1.022 61.285 62.300 0.011 0.000 1.037 594 V CB 2.042 33.916 31.823 0.084 0.000 1.060 594 V HN 0.646 nan 8.190 nan 0.000 0.437 595 N N 3.410 122.114 118.700 0.007 0.000 2.415 595 N HA 0.393 5.133 4.740 0.000 0.000 0.250 595 N C -1.398 174.142 175.510 0.050 0.000 1.127 595 N CA -1.791 51.276 53.050 0.029 0.000 0.945 595 N CB 1.343 39.858 38.487 0.046 0.000 1.196 595 N HN 0.680 nan 8.380 nan 0.000 0.499 596 P HA 0.072 nan 4.420 nan 0.000 0.237 596 P C 0.733 178.066 177.300 0.056 0.000 1.178 596 P CA 0.146 63.281 63.100 0.058 0.000 0.766 596 P CB 0.120 31.850 31.700 0.050 0.000 0.876 600 V N 2.456 122.382 119.914 0.020 0.000 2.465 600 V HA 0.504 4.624 4.120 0.000 0.000 0.279 600 V C -0.493 175.609 176.094 0.014 0.000 1.045 600 V CA -0.465 61.840 62.300 0.007 0.000 0.938 600 V CB 0.707 32.459 31.823 -0.118 0.000 0.986 600 V HN 0.565 nan 8.190 nan 0.000 0.467 601 L N 4.268 125.509 121.223 0.031 0.000 2.325 601 L HA 0.336 4.676 4.340 0.000 0.000 0.279 601 L C 1.057 177.950 176.870 0.039 0.000 1.054 601 L CA -0.492 54.376 54.840 0.048 0.000 0.804 601 L CB 0.858 42.947 42.059 0.050 0.000 1.200 601 L HN 0.703 nan 8.230 nan 0.000 0.436 602 Y N 2.083 122.347 120.300 -0.060 0.000 2.102 602 Y HA -0.356 4.194 4.550 0.000 0.000 0.280 602 Y C 2.446 178.269 175.900 -0.130 0.000 1.178 602 Y CA 2.337 60.361 58.100 -0.127 0.000 1.146 602 Y CB 0.140 38.470 38.460 -0.216 0.000 0.968 602 Y HN 0.695 nan 8.280 nan 0.000 0.504 603 S N -0.081 115.641 115.700 0.037 0.000 2.440 603 S HA -0.177 4.293 4.470 0.000 0.000 0.238 603 S C 1.203 175.761 174.600 -0.069 0.000 1.010 603 S CA 1.408 59.596 58.200 -0.020 0.000 0.972 603 S CB -0.267 62.959 63.200 0.043 0.000 0.774 603 S HN 0.546 nan 8.310 nan 0.000 0.501 604 D N 0.623 120.991 120.400 -0.054 0.000 2.350 604 D HA 0.199 4.839 4.640 0.000 0.000 0.213 604 D C 0.287 176.564 176.300 -0.038 0.000 1.031 604 D CA 0.069 54.052 54.000 -0.029 0.000 0.861 604 D CB 0.006 40.813 40.800 0.012 0.000 0.926 604 D HN 0.372 nan 8.370 nan 0.000 0.520 605 I N 2.837 123.349 120.570 -0.097 0.000 2.517 605 I HA 0.069 4.239 4.170 0.000 0.000 0.285 605 I C -1.944 174.115 176.117 -0.095 0.000 1.106 605 I CA -1.569 59.689 61.300 -0.071 0.000 1.402 605 I CB 0.267 38.166 38.000 -0.169 0.000 1.399 605 I HN -0.319 nan 8.210 nan 0.000 0.535 606 P HA -0.039 nan 4.420 nan 0.000 0.266 606 P C 0.503 177.760 177.300 -0.072 0.000 1.193 606 P CA 0.033 63.097 63.100 -0.060 0.000 0.770 606 P CB 0.807 32.475 31.700 -0.052 0.000 0.836 607 A N 3.083 125.863 122.820 -0.067 0.000 1.892 607 A HA -0.233 4.087 4.320 0.000 0.000 0.218 607 A C 1.733 179.287 177.584 -0.050 0.000 1.188 607 A CA 1.976 53.975 52.037 -0.064 0.000 0.631 607 A CB -1.063 17.911 19.000 -0.044 0.000 0.822 607 A HN 0.524 nan 8.150 nan 0.000 0.447 608 D N -0.909 119.468 120.400 -0.038 0.000 2.183 608 D HA -0.063 4.577 4.640 0.000 0.000 0.203 608 D C 1.957 178.240 176.300 -0.029 0.000 0.969 608 D CA 1.662 55.645 54.000 -0.028 0.000 0.842 608 D CB -0.538 40.248 40.800 -0.024 0.000 0.957 608 D HN 0.425 nan 8.370 nan 0.000 0.484 609 T N 1.476 116.011 114.554 -0.032 0.000 2.777 609 T HA -0.118 4.232 4.350 0.000 0.000 0.266 609 T C 1.959 176.637 174.700 -0.038 0.000 1.040 609 T CA 0.394 62.482 62.100 -0.020 0.000 1.141 609 T CB -0.240 68.634 68.868 0.011 0.000 0.868 609 T HN 0.039 nan 8.240 nan 0.000 0.444 610 L N 1.546 122.727 121.223 -0.070 0.000 2.046 610 L HA -0.035 4.305 4.340 0.000 0.000 0.208 610 L C 2.446 179.284 176.870 -0.052 0.000 1.077 610 L CA 1.911 56.686 54.840 -0.109 0.000 0.747 610 L CB -0.652 41.290 42.059 -0.196 0.000 0.896 610 L HN 0.276 nan 8.230 nan 0.000 0.432 611 E N -0.465 119.714 120.200 -0.035 0.000 2.085 611 E HA -0.280 4.070 4.350 0.000 0.000 0.194 611 E C 2.106 178.704 176.600 -0.004 0.000 0.994 611 E CA 1.518 57.912 56.400 -0.009 0.000 0.801 611 E CB -0.043 29.653 29.700 -0.007 0.000 0.743 611 E HN 0.550 nan 8.360 nan 0.000 0.453 612 K N 0.065 120.457 120.400 -0.013 0.000 2.097 612 K HA -0.105 4.215 4.320 0.000 0.000 0.205 612 K C 2.163 178.750 176.600 -0.021 0.000 1.050 612 K CA 0.962 57.241 56.287 -0.012 0.000 0.938 612 K CB 0.032 32.522 32.500 -0.017 0.000 0.718 612 K HN 0.230 nan 8.250 nan 0.000 0.442 613 I N 1.577 122.125 120.570 -0.036 0.000 2.233 613 I HA -0.185 3.985 4.170 0.000 0.000 0.243 613 I C 2.039 178.164 176.117 0.014 0.000 1.093 613 I CA 1.507 62.779 61.300 -0.047 0.000 1.380 613 I CB -0.957 37.000 38.000 -0.071 0.000 1.067 613 I HN 0.228 nan 8.210 nan 0.000 0.413 614 E N 0.763 120.987 120.200 0.040 0.000 2.110 614 E HA -0.238 4.112 4.350 0.000 0.000 0.193 614 E C 1.670 178.295 176.600 0.041 0.000 0.988 614 E CA 1.199 57.642 56.400 0.072 0.000 0.804 614 E CB -0.048 29.714 29.700 0.102 0.000 0.745 614 E HN 0.430 nan 8.360 nan 0.000 0.458 615 D N 0.117 120.534 120.400 0.029 0.000 2.149 615 D HA -0.132 4.508 4.640 0.000 0.000 0.198 615 D C 1.971 178.293 176.300 0.037 0.000 0.990 615 D CA 0.763 54.779 54.000 0.027 0.000 0.839 615 D CB -0.078 40.735 40.800 0.021 0.000 0.948 615 D HN 0.031 nan 8.370 nan 0.000 0.460 616 V N 0.120 120.060 119.914 0.043 0.000 2.302 616 V HA -0.146 3.974 4.120 0.000 0.000 0.243 616 V C 2.594 178.738 176.094 0.083 0.000 1.036 616 V CA 0.804 63.143 62.300 0.064 0.000 1.020 616 V CB -0.293 31.572 31.823 0.070 0.000 0.657 616 V HN 0.037 nan 8.190 nan 0.000 0.453 617 V N -0.003 119.967 119.914 0.093 0.000 2.343 617 V HA -0.189 3.931 4.120 0.000 0.000 0.247 617 V C 1.953 178.122 176.094 0.126 0.000 1.051 617 V CA 1.784 64.170 62.300 0.143 0.000 1.036 617 V CB -0.453 31.490 31.823 0.201 0.000 0.654 617 V HN 0.450 nan 8.190 nan 0.000 0.451 618 L N 0.179 121.439 121.223 0.061 0.000 2.628 618 L HA 0.265 4.605 4.340 0.000 0.000 0.229 618 L C 0.899 177.789 176.870 0.032 0.000 1.137 618 L CA 0.059 54.910 54.840 0.018 0.000 0.909 618 L CB -0.562 41.451 42.059 -0.076 0.000 1.137 618 L HN 0.487 nan 8.230 nan 0.000 0.470 619 N N 1.693 120.421 118.700 0.047 0.000 2.714 619 N HA -0.218 4.522 4.740 0.000 0.000 0.253 619 N C 0.803 176.329 175.510 0.026 0.000 1.024 619 N CA 0.484 53.558 53.050 0.040 0.000 0.726 619 N CB -0.413 38.100 38.487 0.044 0.000 0.908 619 N HN 0.330 nan 8.380 nan 0.000 0.542 620 R N -0.137 120.376 120.500 0.022 0.000 2.280 620 R HA 0.120 4.460 4.340 0.000 0.000 0.195 620 R C 0.419 176.729 176.300 0.016 0.000 0.935 620 R CA 0.696 56.806 56.100 0.017 0.000 1.033 620 R CB 0.333 30.642 30.300 0.015 0.000 0.964 620 R HN 0.549 nan 8.270 nan 0.000 0.489 621 R N -0.533 119.977 120.500 0.017 0.000 2.629 621 R HA 0.286 4.626 4.340 0.000 0.000 0.266 621 R C -2.645 173.663 176.300 0.013 0.000 1.051 621 R CA -1.547 54.561 56.100 0.014 0.000 0.895 621 R CB 1.178 31.486 30.300 0.013 0.000 1.246 621 R HN -0.269 nan 8.270 nan 0.000 0.459 622 P HA -0.085 nan 4.420 nan 0.000 0.225 622 P C -0.067 177.237 177.300 0.007 0.000 1.156 622 P CA 0.990 64.093 63.100 0.004 0.000 0.787 622 P CB 0.105 31.804 31.700 -0.001 0.000 0.802 623 D N -0.578 119.829 120.400 0.011 0.000 2.325 623 D HA 0.149 4.789 4.640 0.000 0.000 0.225 623 D C 1.522 177.837 176.300 0.026 0.000 1.096 623 D CA -0.122 53.887 54.000 0.015 0.000 0.844 623 D CB -0.462 40.345 40.800 0.012 0.000 0.925 623 D HN 0.023 nan 8.370 nan 0.000 0.513 624 A N 1.303 124.141 122.820 0.030 0.000 1.883 624 A HA -0.035 4.285 4.320 0.000 0.000 0.217 624 A C 2.418 180.040 177.584 0.064 0.000 1.186 624 A CA 2.212 54.273 52.037 0.040 0.000 0.624 624 A CB -0.918 18.106 19.000 0.040 0.000 0.822 624 A HN 0.368 nan 8.150 nan 0.000 0.444 625 A N -0.435 122.430 122.820 0.075 0.000 1.883 625 A HA -0.216 4.104 4.320 0.000 0.000 0.217 625 A C 2.071 179.724 177.584 0.115 0.000 1.186 625 A CA 1.938 54.047 52.037 0.120 0.000 0.624 625 A CB -0.626 18.427 19.000 0.088 0.000 0.822 625 A HN 0.711 nan 8.150 nan 0.000 0.444 626 E N -0.268 119.972 120.200 0.065 0.000 2.085 626 E HA -0.240 4.110 4.350 0.000 0.000 0.194 626 E C 2.208 178.844 176.600 0.060 0.000 0.994 626 E CA 1.314 57.745 56.400 0.051 0.000 0.801 626 E CB -0.114 29.602 29.700 0.027 0.000 0.743 626 E HN 0.616 nan 8.360 nan 0.000 0.453 627 R N -0.137 120.394 120.500 0.053 0.000 2.115 627 R HA -0.104 4.236 4.340 0.000 0.000 0.230 627 R C 2.442 178.776 176.300 0.056 0.000 1.111 627 R CA 0.990 57.116 56.100 0.043 0.000 0.976 627 R CB -0.232 30.085 30.300 0.029 0.000 0.870 627 R HN 0.214 nan 8.270 nan 0.000 0.445 628 L N 0.668 121.941 121.223 0.083 0.000 2.131 628 L HA 0.016 4.356 4.340 0.000 0.000 0.206 628 L C 1.828 178.809 176.870 0.185 0.000 1.087 628 L CA 1.413 56.299 54.840 0.076 0.000 0.767 628 L CB -0.079 41.999 42.059 0.032 0.000 0.917 628 L HN 0.084 nan 8.230 nan 0.000 0.441 629 I N -0.436 120.294 120.570 0.267 0.000 2.286 629 I HA -0.289 3.881 4.170 0.000 0.000 0.248 629 I C 2.483 178.684 176.117 0.140 0.000 1.115 629 I CA 1.476 62.932 61.300 0.260 0.000 1.392 629 I CB -0.276 37.796 38.000 0.120 0.000 1.065 629 I HN 0.407 nan 8.210 nan 0.000 0.418 630 E N 0.901 121.155 120.200 0.090 0.000 2.077 630 E HA -0.271 4.079 4.350 0.000 0.000 0.193 630 E C 2.207 178.836 176.600 0.048 0.000 0.989 630 E CA 1.211 57.643 56.400 0.054 0.000 0.800 630 E CB -0.007 29.715 29.700 0.037 0.000 0.746 630 E HN 0.322 nan 8.360 nan 0.000 0.452 631 L N 0.818 122.070 121.223 0.048 0.000 2.017 631 L HA -0.096 4.244 4.340 0.000 0.000 0.208 631 L C 2.233 179.129 176.870 0.043 0.000 1.073 631 L CA 2.258 57.115 54.840 0.028 0.000 0.745 631 L CB -0.779 41.286 42.059 0.010 0.000 0.894 631 L HN 0.133 nan 8.230 nan 0.000 0.432 632 A N -0.658 122.212 122.820 0.084 0.000 1.908 632 A HA -0.186 4.134 4.320 0.000 0.000 0.218 632 A C 2.116 179.752 177.584 0.087 0.000 1.181 632 A CA 1.735 53.842 52.037 0.116 0.000 0.627 632 A CB -0.611 18.556 19.000 0.278 0.000 0.818 632 A HN 0.590 nan 8.150 nan 0.000 0.445 633 E N 0.003 120.247 120.200 0.074 0.000 2.077 633 E HA -0.147 4.203 4.350 0.000 0.000 0.193 633 E C 2.312 178.928 176.600 0.026 0.000 0.989 633 E CA 1.227 57.653 56.400 0.043 0.000 0.800 633 E CB -0.590 29.129 29.700 0.032 0.000 0.746 633 E HN 0.601 nan 8.360 nan 0.000 0.452 634 A N 1.293 124.126 122.820 0.022 0.000 1.930 634 A HA -0.096 4.224 4.320 0.000 0.000 0.217 634 A C 2.329 179.912 177.584 -0.001 0.000 1.175 634 A CA 0.883 52.924 52.037 0.006 0.000 0.627 634 A CB -0.595 18.406 19.000 0.001 0.000 0.815 634 A HN 0.157 nan 8.150 nan 0.000 0.443 635 L N -0.660 120.565 121.223 0.003 0.000 2.291 635 L HA -0.030 4.310 4.340 0.000 0.000 0.214 635 L C 1.373 178.244 176.870 0.001 0.000 1.120 635 L CA 1.057 55.893 54.840 -0.008 0.000 0.799 635 L CB -0.314 41.741 42.059 -0.006 0.000 0.925 635 L HN 0.552 nan 8.230 nan 0.000 0.446 636 K N 0.000 120.408 120.400 0.014 0.000 2.780 636 K HA 0.000 4.320 4.320 0.000 0.000 0.191 636 K CA 0.000 56.295 56.287 0.013 0.000 0.838 636 K CB 0.000 32.514 32.500 0.023 0.000 1.064 636 K HN 0.000 nan 8.250 nan 0.000 0.543