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 1q3x_1_B DATA FIRST_RESID 366 DATA SEQUENCE cGPPDDLPSG RVEYITGPGV TTYKAVIQYS cEETFYTMKV NDGKYVcXXX DATA SEQUENCE GFWTSSKGEK SLPVcEPVcG LSARTTXXXI YGGQKAKPGD FPWQVLILGG DATA SEQUENCE TTAAGALLYD NWVLTAAHAV YEQKHDASAL DIRMGTLKRL SPHYTQAWSE DATA SEQUENCE AVFIHEGYTH DAGFDNDIAL IKLNNKVVIN SNITPIcLPR KEAESFMRTD DATA SEQUENCE DIGTASGWGL TQRGFLARNL MYVDIPIVDH QKcTAAYEKP PYPRGSVTAN DATA SEQUENCE MLcAGLESGG KDScRGDSGG ALVFLDSETE RWFVGGIVSW GSMNcGEAGQ DATA SEQUENCE YGVYTKVINY IPWIENIISD F 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 366 c HA 0.000 nan 4.570 nan 0.000 0.325 366 c C 0.000 173.988 174.090 -0.170 0.000 1.270 366 c CA 0.000 56.031 56.329 -0.496 0.000 1.963 366 c CB 0.000 41.688 42.510 -1.369 0.000 2.134 367 G N 1.686 110.489 108.800 0.004 0.000 2.796 367 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.226 367 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.226 367 G C -3.049 172.097 174.900 0.411 0.000 1.381 367 G CA -0.581 44.624 45.100 0.175 0.000 0.867 367 G HN 0.212 nan 8.290 nan 0.000 0.552 368 P HA 0.250 nan 4.420 nan 0.000 0.266 368 P C -1.955 175.508 177.300 0.271 0.000 1.195 368 P CA -0.472 62.801 63.100 0.288 0.000 0.768 368 P CB 0.327 32.139 31.700 0.188 0.000 0.838 369 P HA 0.167 nan 4.420 nan 0.000 0.277 369 P C -0.730 176.496 177.300 -0.125 0.000 1.240 369 P CA -0.230 62.618 63.100 -0.421 0.000 0.798 369 P CB 0.591 31.602 31.700 -1.148 0.000 0.979 370 D N 0.568 120.955 120.400 -0.022 0.000 2.423 370 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 370 D C 0.440 176.762 176.300 0.036 0.000 1.142 370 D CA 0.527 54.540 54.000 0.023 0.000 0.884 370 D CB 0.053 40.862 40.800 0.015 0.000 1.199 370 D HN 0.349 nan 8.370 nan 0.000 0.438 371 D N 0.808 121.221 120.400 0.021 0.000 2.424 371 D HA 0.083 4.723 4.640 -0.000 0.000 0.244 371 D C -0.899 175.408 176.300 0.011 0.000 1.134 371 D CA -0.388 53.628 54.000 0.027 0.000 0.881 371 D CB 0.627 41.432 40.800 0.010 0.000 1.191 371 D HN 0.142 nan 8.370 nan 0.000 0.445 372 L N 5.644 126.889 121.223 0.038 0.000 2.276 372 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 372 L C -2.498 174.335 176.870 -0.061 0.000 1.024 372 L CA -1.767 53.039 54.840 -0.056 0.000 0.826 372 L CB 1.521 43.542 42.059 -0.064 0.000 1.211 372 L HN 0.196 nan 8.230 nan 0.000 0.422 373 P HA 0.125 nan 4.420 nan 0.000 0.262 373 P C 0.075 177.279 177.300 -0.160 0.000 1.182 373 P CA 0.413 63.462 63.100 -0.084 0.000 0.761 373 P CB 0.543 32.209 31.700 -0.056 0.000 0.795 374 S N 0.173 115.742 115.700 -0.218 0.000 3.476 374 S HA -0.131 4.339 4.470 -0.000 0.000 0.309 374 S C 0.688 175.081 174.600 -0.344 0.000 1.222 374 S CA 1.177 59.099 58.200 -0.463 0.000 0.922 374 S CB -2.039 60.555 63.200 -1.010 0.000 1.023 374 S HN 0.938 nan 8.310 nan 0.000 0.591 375 G N 0.337 109.045 108.800 -0.154 0.000 2.870 375 G HA2 0.794 4.754 3.960 -0.000 0.000 0.299 375 G HA3 0.794 4.754 3.960 -0.000 0.000 0.299 375 G C -1.110 173.784 174.900 -0.009 0.000 1.324 375 G CA -0.526 44.538 45.100 -0.060 0.000 0.808 375 G HN 0.551 nan 8.290 nan 0.000 0.535 376 R N -1.833 118.685 120.500 0.030 0.000 2.764 376 R HA 0.765 5.105 4.340 -0.000 0.000 0.270 376 R C -1.701 174.585 176.300 -0.023 0.000 1.014 376 R CA -0.780 55.327 56.100 0.011 0.000 0.904 376 R CB 1.628 31.926 30.300 -0.004 0.000 1.236 376 R HN 1.198 nan 8.270 nan 0.000 0.466 377 V N -0.584 119.253 119.914 -0.128 0.000 2.680 377 V HA 0.697 4.817 4.120 -0.000 0.000 0.309 377 V C -1.298 174.662 176.094 -0.223 0.000 1.052 377 V CA -0.439 61.635 62.300 -0.378 0.000 0.908 377 V CB 1.949 33.409 31.823 -0.605 0.000 1.001 377 V HN 0.951 nan 8.190 nan 0.000 0.431 378 E N 3.965 124.008 120.200 -0.262 0.000 2.274 378 E HA 0.471 4.821 4.350 -0.000 0.000 0.269 378 E C -1.919 174.645 176.600 -0.060 0.000 0.891 378 E CA -0.419 55.945 56.400 -0.061 0.000 0.784 378 E CB 1.827 31.504 29.700 -0.038 0.000 1.225 378 E HN 0.765 nan 8.360 nan 0.000 0.412 379 Y N 1.875 122.091 120.300 -0.140 0.000 2.537 379 Y HA 0.154 4.704 4.550 0.000 0.000 0.339 379 Y C 1.603 177.474 175.900 -0.048 0.000 1.066 379 Y CA 0.112 58.157 58.100 -0.092 0.000 1.357 379 Y CB -0.236 38.195 38.460 -0.047 0.000 1.175 379 Y HN 0.668 nan 8.280 nan 0.000 0.525 380 I N 1.139 121.756 120.570 0.077 0.000 2.584 380 I HA -0.123 4.047 4.170 -0.000 0.000 0.255 380 I C 1.871 178.037 176.117 0.083 0.000 1.145 380 I CA 1.956 63.294 61.300 0.063 0.000 1.462 380 I CB -0.844 37.177 38.000 0.036 0.000 1.102 380 I HN 0.684 nan 8.210 nan 0.000 0.433 381 T N 0.047 114.669 114.554 0.113 0.000 2.668 381 T HA 0.390 4.740 4.350 -0.000 0.000 0.262 381 T C 1.087 175.849 174.700 0.104 0.000 1.045 381 T CA 1.613 63.779 62.100 0.109 0.000 1.152 381 T CB -0.346 68.601 68.868 0.132 0.000 0.864 381 T HN 1.249 nan 8.240 nan 0.000 0.419 382 G N 0.692 109.579 108.800 0.145 0.000 2.442 382 G HA2 0.465 4.425 3.960 -0.000 0.000 0.296 382 G HA3 0.465 4.425 3.960 -0.000 0.000 0.296 382 G C -3.427 171.492 174.900 0.032 0.000 1.564 382 G CA -1.176 43.972 45.100 0.080 0.000 0.828 382 G HN -0.161 nan 8.290 nan 0.000 0.571 383 P HA 0.334 nan 4.420 nan 0.000 0.261 383 P C 0.930 178.010 177.300 -0.367 0.000 1.203 383 P CA 1.790 64.675 63.100 -0.358 0.000 0.767 383 P CB 0.833 32.404 31.700 -0.216 0.000 0.785 384 G N 1.690 110.065 108.800 -0.709 0.000 2.225 384 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.264 384 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.264 384 G C 0.062 175.009 174.900 0.077 0.000 1.060 384 G CA -0.122 44.836 45.100 -0.237 0.000 0.833 384 G HN 0.769 nan 8.290 nan 0.000 0.498 385 V N -0.096 119.979 119.914 0.269 0.000 2.313 385 V HA 0.862 4.982 4.120 -0.000 0.000 0.278 385 V C 0.855 177.179 176.094 0.384 0.000 1.017 385 V CA 0.454 62.918 62.300 0.273 0.000 0.823 385 V CB 1.496 33.445 31.823 0.209 0.000 1.010 385 V HN 1.142 nan 8.190 nan 0.000 0.443 386 T N -0.866 113.853 114.554 0.275 0.000 3.460 386 T HA 0.153 4.503 4.350 -0.000 0.000 0.304 386 T C 0.918 175.631 174.700 0.021 0.000 0.991 386 T CA 0.708 62.957 62.100 0.248 0.000 0.975 386 T CB -0.022 69.054 68.868 0.347 0.000 1.196 386 T HN 0.580 nan 8.240 nan 0.000 0.490 387 T N 0.760 115.329 114.554 0.025 0.000 2.558 387 T HA 0.266 4.616 4.350 -0.000 0.000 0.247 387 T C 0.612 175.255 174.700 -0.094 0.000 1.146 387 T CA 1.914 63.998 62.100 -0.026 0.000 1.289 387 T CB -0.479 68.392 68.868 0.004 0.000 0.905 387 T HN 0.849 nan 8.240 nan 0.000 0.397 388 Y N -1.159 119.096 120.300 -0.074 0.000 2.275 388 Y HA 0.552 5.102 4.550 -0.000 0.000 0.319 388 Y C 0.484 176.357 175.900 -0.044 0.000 1.204 388 Y CA -0.407 57.638 58.100 -0.092 0.000 1.136 388 Y CB -0.102 nan 38.460 nan 0.000 1.228 388 Y HN 0.834 nan 8.280 nan 0.000 0.413 389 K N -0.676 119.699 120.400 -0.042 0.000 3.469 389 K HA 0.290 4.610 4.320 -0.000 0.000 0.246 389 K C 0.829 177.462 176.600 0.054 0.000 1.193 389 K CA 1.166 57.457 56.287 0.006 0.000 0.945 389 K CB -2.088 nan 32.500 nan 0.000 1.466 389 K HN 2.815 nan 8.250 nan 0.000 0.565 390 A N 0.098 122.966 122.820 0.080 0.000 2.511 390 A HA 0.738 5.058 4.320 -0.000 0.000 0.242 390 A C 0.871 178.595 177.584 0.234 0.000 1.069 390 A CA 0.513 52.650 52.037 0.166 0.000 0.763 390 A CB 0.247 nan 19.000 nan 0.000 1.001 390 A HN 1.957 nan 8.150 nan 0.000 0.498 391 V N 3.840 123.853 119.914 0.164 0.000 2.313 391 V HA 0.587 4.707 4.120 -0.000 0.000 0.278 391 V C 0.007 176.140 176.094 0.065 0.000 1.017 391 V CA -0.781 61.601 62.300 0.136 0.000 0.823 391 V CB 0.354 nan 31.823 nan 0.000 1.010 391 V HN 0.968 nan 8.190 nan 0.000 0.443 392 I N 1.678 122.247 120.570 -0.001 0.000 2.924 392 I HA 0.948 5.118 4.170 -0.000 0.000 0.316 392 I C -0.377 175.660 176.117 -0.133 0.000 1.014 392 I CA -1.086 60.095 61.300 -0.197 0.000 1.106 392 I CB 1.960 39.599 38.000 -0.602 0.000 1.311 392 I HN 0.535 nan 8.210 nan 0.000 0.502 393 Q N 1.778 121.452 119.800 -0.209 0.000 2.304 393 Q HA 0.461 4.801 4.340 -0.000 0.000 0.270 393 Q C -2.110 173.767 176.000 -0.206 0.000 1.035 393 Q CA -0.406 55.336 55.803 -0.101 0.000 0.781 393 Q CB 1.575 30.294 28.738 -0.031 0.000 1.261 393 Q HN 0.654 nan 8.270 nan 0.000 0.444 394 Y N 1.371 121.643 120.300 -0.047 0.000 2.334 394 Y HA 0.620 5.170 4.550 0.000 0.000 0.328 394 Y C 0.210 176.091 175.900 -0.032 0.000 1.130 394 Y CA 0.095 58.140 58.100 -0.092 0.000 1.163 394 Y CB 1.864 40.230 38.460 -0.157 0.000 1.207 394 Y HN 0.721 nan 8.280 nan 0.000 0.471 395 S N 1.551 117.340 115.700 0.147 0.000 2.556 395 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 395 S C -1.308 173.335 174.600 0.071 0.000 1.135 395 S CA -0.922 57.332 58.200 0.090 0.000 0.858 395 S CB 0.980 64.212 63.200 0.052 0.000 1.114 395 S HN 0.626 nan 8.310 nan 0.000 0.468 396 c N 1.214 119.853 118.600 0.064 0.000 2.358 396 c HA 0.556 5.126 4.570 -0.000 0.000 0.354 396 c C 0.468 174.601 174.090 0.071 0.000 1.183 396 c CA -0.633 55.727 56.329 0.051 0.000 2.150 396 c CB 0.692 43.256 42.510 0.090 0.000 2.361 396 c HN 0.997 nan 8.230 nan 0.000 0.535 397 E N 0.992 121.232 120.200 0.067 0.000 2.059 397 E HA -0.012 4.338 4.350 -0.000 0.000 0.262 397 E C 0.504 177.252 176.600 0.247 0.000 1.230 397 E CA 0.277 56.773 56.400 0.160 0.000 0.951 397 E CB 0.186 30.011 29.700 0.207 0.000 1.038 397 E HN 0.551 nan 8.360 nan 0.000 0.425 398 E N 1.030 121.309 120.200 0.132 0.000 2.204 398 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 398 E C 1.441 178.055 176.600 0.024 0.000 0.989 398 E CA 1.043 57.497 56.400 0.091 0.000 0.824 398 E CB 0.233 29.960 29.700 0.046 0.000 0.756 398 E HN 0.385 nan 8.360 nan 0.000 0.477 399 T N -0.349 114.177 114.554 -0.045 0.000 2.788 399 T HA -0.108 4.242 4.350 -0.000 0.000 0.268 399 T C 0.979 175.386 174.700 -0.487 0.000 1.044 399 T CA 1.119 63.027 62.100 -0.319 0.000 1.139 399 T CB -0.093 68.490 68.868 -0.474 0.000 0.867 399 T HN 0.175 nan 8.240 nan 0.000 0.454 400 F N -1.387 118.588 119.950 0.042 0.000 2.767 400 F HA 0.370 4.897 4.527 -0.000 0.000 0.323 400 F C -0.298 175.262 175.800 -0.400 0.000 1.091 400 F CA -0.902 56.990 58.000 -0.179 0.000 1.192 400 F CB 0.873 39.707 39.000 -0.275 0.000 1.056 400 F HN 0.048 nan 8.300 nan 0.000 0.571 401 Y N -0.468 119.942 120.300 0.182 0.000 2.545 401 Y HA 0.537 5.087 4.550 -0.000 0.000 0.348 401 Y C 0.152 176.106 175.900 0.089 0.000 1.002 401 Y CA -1.830 56.353 58.100 0.138 0.000 1.039 401 Y CB 1.728 40.267 38.460 0.133 0.000 1.271 401 Y HN -0.209 nan 8.280 nan 0.000 0.467 402 T N -0.347 114.350 114.554 0.239 0.000 2.881 402 T HA 0.495 4.845 4.350 -0.000 0.000 0.290 402 T C -0.650 174.134 174.700 0.140 0.000 1.000 402 T CA -0.898 61.293 62.100 0.152 0.000 0.978 402 T CB 1.162 70.091 68.868 0.102 0.000 0.997 402 T HN 0.766 nan 8.240 nan 0.000 0.443 403 M N 3.765 123.430 119.600 0.108 0.000 2.252 403 M HA 0.307 4.787 4.480 -0.000 0.000 0.348 403 M C -0.461 175.886 176.300 0.078 0.000 1.334 403 M CA 0.341 55.692 55.300 0.086 0.000 1.071 403 M CB 0.182 32.828 32.600 0.077 0.000 1.763 403 M HN 0.549 nan 8.290 nan 0.000 0.452 404 K N 3.395 123.838 120.400 0.072 0.000 2.295 404 K HA 0.365 4.685 4.320 -0.000 0.000 0.239 404 K C 0.128 176.760 176.600 0.053 0.000 0.991 404 K CA -0.760 55.566 56.287 0.065 0.000 0.845 404 K CB 1.878 34.423 32.500 0.076 0.000 1.197 404 K HN 0.624 nan 8.250 nan 0.000 0.441 405 V N 0.759 120.701 119.914 0.046 0.000 2.305 405 V HA -0.306 3.814 4.120 -0.000 0.000 0.118 405 V C -0.199 175.923 176.094 0.046 0.000 0.453 405 V CA 2.147 64.471 62.300 0.039 0.000 1.312 405 V CB -1.119 30.724 31.823 0.033 0.000 1.544 405 V HN 0.962 nan 8.190 nan 0.000 0.972 406 N N -0.900 117.833 118.700 0.056 0.000 3.449 406 N HA 0.409 5.149 4.740 -0.000 0.000 0.312 406 N C -0.968 174.587 175.510 0.076 0.000 1.557 406 N CA 0.430 53.524 53.050 0.074 0.000 0.864 406 N CB 1.646 40.210 38.487 0.129 0.000 1.799 406 N HN 0.296 nan 8.380 nan 0.000 0.554 407 D N -1.825 118.636 120.400 0.101 0.000 2.742 407 D HA 0.244 4.884 4.640 -0.000 0.000 0.302 407 D C 0.876 177.255 176.300 0.132 0.000 1.588 407 D CA 0.828 54.884 54.000 0.094 0.000 0.873 407 D CB -0.408 40.427 40.800 0.058 0.000 1.418 407 D HN 0.855 nan 8.370 nan 0.000 0.420 408 G N 0.349 109.286 108.800 0.228 0.000 2.490 408 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.214 408 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.214 408 G C 0.799 175.940 174.900 0.403 0.000 1.151 408 G CA 0.333 45.616 45.100 0.305 0.000 0.684 408 G HN 0.895 nan 8.290 nan 0.000 0.518 409 K N 0.091 120.617 120.400 0.210 0.000 2.430 409 K HA 0.523 4.843 4.320 -0.000 0.000 0.280 409 K C -0.507 176.166 176.600 0.121 0.000 1.063 409 K CA 0.681 57.052 56.287 0.140 0.000 1.071 409 K CB -0.356 nan 32.500 nan 0.000 0.899 409 K HN 0.843 nan 8.250 nan 0.000 0.473 410 Y N 0.039 120.382 120.300 0.071 0.000 2.524 410 Y HA 0.601 5.151 4.550 -0.000 0.000 0.347 410 Y C -0.114 175.896 175.900 0.182 0.000 1.005 410 Y CA -0.964 57.214 58.100 0.130 0.000 1.025 410 Y CB 2.559 41.113 38.460 0.157 0.000 1.275 410 Y HN 0.456 nan 8.280 nan 0.000 0.460 411 V N 2.077 122.228 119.914 0.395 0.000 3.040 411 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 411 V C -0.645 175.652 176.094 0.338 0.000 1.115 411 V CA -0.792 61.715 62.300 0.345 0.000 0.998 411 V CB 2.100 34.011 31.823 0.147 0.000 1.042 411 V HN 1.014 nan 8.190 nan 0.000 0.433 417 F N -0.709 119.139 119.950 -0.169 0.000 2.650 417 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 417 F C -0.930 174.766 175.800 -0.172 0.000 1.091 417 F CA -2.255 55.658 58.000 -0.144 0.000 0.962 417 F CB 0.746 39.744 39.000 -0.003 0.000 1.363 417 F HN 0.150 nan 8.300 nan 0.000 0.482 418 W N 1.888 123.232 121.300 0.073 0.000 2.311 418 W HA 0.517 5.177 4.660 -0.000 0.000 0.310 418 W C 0.431 177.070 176.519 0.200 0.000 1.274 418 W CA 0.455 57.877 57.345 0.129 0.000 1.215 418 W CB 1.760 31.297 29.460 0.128 0.000 1.227 418 W HN 0.927 nan 8.180 nan 0.000 0.523 419 T N 1.243 116.063 114.554 0.442 0.000 2.916 419 T HA 0.593 4.943 4.350 -0.000 0.000 0.292 419 T C 0.091 174.836 174.700 0.074 0.000 1.055 419 T CA -0.763 61.491 62.100 0.257 0.000 1.009 419 T CB 1.242 70.171 68.868 0.102 0.000 1.118 419 T HN 0.393 nan 8.240 nan 0.000 0.497 420 S N 1.742 117.273 115.700 -0.281 0.000 2.681 420 S HA 0.601 5.071 4.470 -0.000 0.000 0.270 420 S C 1.952 176.338 174.600 -0.357 0.000 1.209 420 S CA 0.082 57.783 58.200 -0.832 0.000 0.988 420 S CB 0.436 63.073 63.200 -0.938 0.000 1.006 420 S HN 1.243 nan 8.310 nan 0.000 0.558 421 S N 0.925 116.428 115.700 -0.328 0.000 2.368 421 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 421 S C 2.080 176.616 174.600 -0.106 0.000 1.029 421 S CA 1.645 59.756 58.200 -0.147 0.000 0.988 421 S CB -1.333 61.807 63.200 -0.100 0.000 0.838 421 S HN 1.129 nan 8.310 nan 0.000 0.462 422 K N 0.057 120.387 120.400 -0.118 0.000 2.076 422 K HA 0.417 4.737 4.320 -0.000 0.000 0.204 422 K C 1.476 178.040 176.600 -0.060 0.000 1.051 422 K CA 1.321 57.566 56.287 -0.071 0.000 0.949 422 K CB -0.948 31.518 32.500 -0.057 0.000 0.726 422 K HN 1.604 nan 8.250 nan 0.000 0.443 423 G N 0.316 109.069 108.800 -0.078 0.000 2.542 423 G HA2 0.066 4.026 3.960 -0.000 0.000 0.223 423 G HA3 0.066 4.026 3.960 -0.000 0.000 0.223 423 G C -0.652 174.229 174.900 -0.032 0.000 1.041 423 G CA -0.012 45.060 45.100 -0.047 0.000 0.928 423 G HN 0.439 nan 8.290 nan 0.000 0.558 424 E N -0.411 119.759 120.200 -0.050 0.000 2.235 424 E HA 0.734 5.084 4.350 -0.000 0.000 0.265 424 E C 1.032 177.679 176.600 0.079 0.000 0.940 424 E CA -0.029 56.377 56.400 0.011 0.000 0.819 424 E CB 1.592 31.308 29.700 0.026 0.000 1.206 424 E HN 0.219 nan 8.360 nan 0.000 0.409 425 K N 0.766 121.241 120.400 0.126 0.000 2.306 425 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 425 K C 1.153 177.889 176.600 0.226 0.000 1.083 425 K CA 0.868 57.265 56.287 0.185 0.000 0.959 425 K CB -0.182 32.386 32.500 0.113 0.000 0.994 425 K HN 0.522 nan 8.250 nan 0.000 0.492 426 S N 0.374 116.159 115.700 0.141 0.000 2.608 426 S HA 0.512 4.982 4.470 -0.000 0.000 0.261 426 S C 0.576 175.197 174.600 0.035 0.000 1.314 426 S CA -0.747 57.496 58.200 0.072 0.000 0.992 426 S CB 0.099 63.318 63.200 0.031 0.000 0.935 426 S HN 0.337 nan 8.310 nan 0.000 0.564 427 L N 1.475 122.625 121.223 -0.121 0.000 2.467 427 L HA 0.299 4.639 4.340 -0.000 0.000 0.270 427 L C -1.871 174.858 176.870 -0.235 0.000 1.205 427 L CA -1.748 52.879 54.840 -0.355 0.000 0.828 427 L CB -0.516 41.310 42.059 -0.387 0.000 1.101 427 L HN 0.523 nan 8.230 nan 0.000 0.479 428 P HA 0.119 nan 4.420 nan 0.000 0.272 428 P C -1.038 176.179 177.300 -0.139 0.000 1.254 428 P CA -0.299 62.712 63.100 -0.148 0.000 0.795 428 P CB 0.594 32.203 31.700 -0.152 0.000 1.022 429 V N 0.642 120.529 119.914 -0.045 0.000 2.444 429 V HA 0.188 4.308 4.120 -0.000 0.000 0.294 429 V C -0.317 175.799 176.094 0.037 0.000 1.022 429 V CA -0.449 61.845 62.300 -0.011 0.000 0.850 429 V CB 1.488 33.325 31.823 0.023 0.000 0.992 429 V HN 0.627 nan 8.190 nan 0.000 0.426 430 c N 4.550 123.172 118.600 0.037 0.000 2.349 430 c HA 0.429 4.999 4.570 -0.000 0.000 0.348 430 c C 0.544 174.781 174.090 0.245 0.000 1.223 430 c CA -0.461 55.932 56.329 0.107 0.000 1.746 430 c CB -0.662 41.835 42.510 -0.021 0.000 2.360 430 c HN 0.931 nan 8.230 nan 0.000 0.533 431 E N 4.727 125.098 120.200 0.285 0.000 2.151 431 E HA 0.367 4.717 4.350 -0.000 0.000 0.275 431 E C -2.523 174.256 176.600 0.298 0.000 0.936 431 E CA -1.872 54.717 56.400 0.316 0.000 0.777 431 E CB 1.183 31.027 29.700 0.241 0.000 1.108 431 E HN 0.370 nan 8.360 nan 0.000 0.401 432 P HA -0.060 nan 4.420 nan 0.000 0.264 432 P C -0.699 176.593 177.300 -0.014 0.000 1.193 432 P CA -0.121 62.961 63.100 -0.030 0.000 0.763 432 P CB 0.589 32.288 31.700 -0.001 0.000 0.810 433 V N 3.884 123.778 119.914 -0.032 0.000 2.740 433 V HA 0.075 4.195 4.120 -0.000 0.000 0.303 433 V C 0.926 177.040 176.094 0.033 0.000 1.054 433 V CA 0.259 62.573 62.300 0.023 0.000 1.106 433 V CB -0.048 31.803 31.823 0.047 0.000 0.957 433 V HN 0.832 nan 8.190 nan 0.000 0.486 434 c N 1.859 120.480 118.600 0.035 0.000 2.667 434 c HA 0.927 5.497 4.570 -0.000 0.000 0.323 434 c C 1.125 175.276 174.090 0.100 0.000 1.214 434 c CA -0.144 56.213 56.329 0.047 0.000 1.721 434 c CB 0.743 43.232 42.510 -0.035 0.000 2.275 434 c HN 1.760 nan 8.230 nan 0.000 0.491 435 G N 1.139 110.034 108.800 0.157 0.000 2.148 435 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 435 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 435 G C -0.230 174.894 174.900 0.374 0.000 0.981 435 G CA 0.406 45.638 45.100 0.219 0.000 0.670 435 G HN 1.016 nan 8.290 nan 0.000 0.528 436 L N 0.528 121.944 121.223 0.322 0.000 2.439 436 L HA 0.628 4.968 4.340 -0.000 0.000 0.269 436 L C 0.764 177.785 176.870 0.251 0.000 1.179 436 L CA 0.262 55.258 54.840 0.261 0.000 0.828 436 L CB 1.590 43.754 42.059 0.175 0.000 1.106 436 L HN 0.238 nan 8.230 nan 0.000 0.467 437 S N 0.535 116.326 115.700 0.152 0.000 2.533 437 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 437 S C 0.270 174.815 174.600 -0.092 0.000 1.143 437 S CA -0.049 58.095 58.200 -0.092 0.000 0.891 437 S CB 1.844 64.891 63.200 -0.256 0.000 1.105 437 S HN 0.649 nan 8.310 nan 0.000 0.468 438 A N 3.306 126.001 122.820 -0.209 0.000 2.206 438 A HA 0.240 4.560 4.320 -0.000 0.000 0.211 438 A C 0.990 178.484 177.584 -0.151 0.000 1.158 438 A CA 0.254 52.203 52.037 -0.147 0.000 0.761 438 A CB -0.290 18.615 19.000 -0.158 0.000 0.801 438 A HN 0.748 nan 8.150 nan 0.000 0.473 439 R N 1.255 121.616 120.500 -0.232 0.000 2.498 439 R HA 0.070 4.410 4.340 -0.000 0.000 0.334 439 R C -0.215 176.079 176.300 -0.011 0.000 1.106 439 R CA 0.490 56.477 56.100 -0.189 0.000 0.995 439 R CB -0.351 29.746 30.300 -0.339 0.000 0.989 439 R HN 0.208 nan 8.270 nan 0.000 0.455 440 T N 2.642 117.188 114.554 -0.014 0.000 3.145 440 T HA 0.120 4.470 4.350 -0.000 0.000 0.362 440 T C 0.592 175.308 174.700 0.027 0.000 1.340 440 T CA -0.708 61.404 62.100 0.019 0.000 1.069 440 T CB 0.166 69.037 68.868 0.006 0.000 1.129 440 T HN 0.607 nan 8.240 nan 0.000 0.585 446 Y N 4.760 125.038 120.300 -0.035 0.000 2.326 446 Y HA 0.557 5.107 4.550 0.000 0.000 0.337 446 Y C 1.342 177.216 175.900 -0.044 0.000 1.023 446 Y CA 1.064 59.144 58.100 -0.033 0.000 1.143 446 Y CB 1.700 40.145 38.460 -0.025 0.000 1.183 446 Y HN 0.888 nan 8.280 nan 0.000 0.485 447 G N 3.513 112.291 108.800 -0.038 0.000 2.198 447 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 447 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 447 G C 0.289 175.162 174.900 -0.044 0.000 1.025 447 G CA 0.306 45.410 45.100 0.007 0.000 0.769 447 G HN 1.187 nan 8.290 nan 0.000 0.507 448 G N -1.098 107.639 108.800 -0.104 0.000 2.857 448 G HA2 0.856 4.816 3.960 -0.000 0.000 0.217 448 G HA3 0.856 4.816 3.960 -0.000 0.000 0.217 448 G C -0.125 174.623 174.900 -0.253 0.000 1.357 448 G CA 0.306 45.285 45.100 -0.201 0.000 1.033 448 G HN 1.216 nan 8.290 nan 0.000 0.571 449 Q N -1.553 118.002 119.800 -0.408 0.000 2.626 449 Q HA 0.485 4.825 4.340 -0.000 0.000 0.300 449 Q C -1.256 174.586 176.000 -0.264 0.000 0.988 449 Q CA -0.994 54.621 55.803 -0.313 0.000 0.761 449 Q CB 1.723 30.282 28.738 -0.299 0.000 1.494 449 Q HN 0.385 nan 8.270 nan 0.000 0.439 450 K N 0.567 120.917 120.400 -0.083 0.000 2.339 450 K HA 0.490 4.810 4.320 -0.000 0.000 0.286 450 K C -0.545 176.170 176.600 0.191 0.000 1.050 450 K CA 0.117 56.420 56.287 0.026 0.000 0.956 450 K CB 0.846 33.359 32.500 0.022 0.000 0.990 450 K HN 0.623 nan 8.250 nan 0.000 0.475 451 A N 4.494 127.460 122.820 0.243 0.000 2.386 451 A HA 0.206 4.526 4.320 -0.000 0.000 0.248 451 A C -0.478 177.163 177.584 0.095 0.000 1.082 451 A CA -0.100 52.100 52.037 0.272 0.000 0.789 451 A CB 0.357 19.495 19.000 0.230 0.000 1.025 451 A HN 0.813 nan 8.150 nan 0.000 0.490 452 K N 1.145 121.551 120.400 0.011 0.000 2.139 452 K HA 0.474 4.794 4.320 -0.000 0.000 0.243 452 K C -2.716 173.836 176.600 -0.080 0.000 0.983 452 K CA -1.887 54.382 56.287 -0.030 0.000 0.890 452 K CB 0.815 33.287 32.500 -0.046 0.000 1.090 452 K HN 0.366 nan 8.250 nan 0.000 0.445 453 P HA -0.050 nan 4.420 nan 0.000 0.264 453 P C 0.405 177.627 177.300 -0.131 0.000 1.193 453 P CA 0.961 64.016 63.100 -0.075 0.000 0.763 453 P CB 0.435 32.110 31.700 -0.041 0.000 0.810 454 G N 2.877 111.572 108.800 -0.175 0.000 2.205 454 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 454 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 454 G C 1.018 175.680 174.900 -0.398 0.000 0.980 454 G CA 0.442 45.405 45.100 -0.227 0.000 0.632 454 G HN 0.428 nan 8.290 nan 0.000 0.533 455 D N -0.175 119.933 120.400 -0.487 0.000 2.084 455 D HA 0.078 4.718 4.640 -0.000 0.000 0.196 455 D C 0.998 176.435 176.300 -1.438 0.000 0.985 455 D CA 1.058 54.520 54.000 -0.896 0.000 0.826 455 D CB -0.149 40.132 40.800 -0.865 0.000 0.978 455 D HN 0.437 nan 8.370 nan 0.000 0.456 456 F N -0.132 119.307 119.950 -0.853 0.000 2.531 456 F HA 0.268 4.795 4.527 0.000 0.000 0.333 456 F C -1.705 173.346 175.800 -1.247 0.000 1.292 456 F CA -1.539 55.630 58.000 -1.385 0.000 1.184 456 F CB 1.767 40.189 39.000 -0.963 0.000 1.426 456 F HN -0.115 nan 8.300 nan 0.000 0.559 457 P HA -0.101 nan 4.420 nan 0.000 0.233 457 P C 0.988 178.148 177.300 -0.233 0.000 1.167 457 P CA 0.927 63.765 63.100 -0.436 0.000 0.770 457 P CB -0.138 31.404 31.700 -0.263 0.000 0.837 458 W N -0.385 120.927 121.300 0.018 0.000 3.139 458 W HA 0.321 4.981 4.660 -0.000 0.000 0.260 458 W C 0.639 177.193 176.519 0.058 0.000 1.312 458 W CA -0.521 56.848 57.345 0.039 0.000 1.606 458 W CB -1.562 27.924 29.460 0.044 0.000 1.118 458 W HN -0.145 nan 8.180 nan 0.000 0.675 459 Q N 2.151 121.879 119.800 -0.121 0.000 2.300 459 Q HA 0.284 4.624 4.340 -0.000 0.000 0.280 459 Q C -0.924 175.164 176.000 0.147 0.000 1.033 459 Q CA 0.329 56.144 55.803 0.019 0.000 0.903 459 Q CB 0.889 29.509 28.738 -0.197 0.000 1.195 459 Q HN 0.121 nan 8.270 nan 0.000 0.386 460 V N 5.471 125.514 119.914 0.216 0.000 2.656 460 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 460 V C -1.021 175.218 176.094 0.243 0.000 1.051 460 V CA -0.993 61.424 62.300 0.196 0.000 0.893 460 V CB 1.847 33.757 31.823 0.145 0.000 0.999 460 V HN 0.794 nan 8.190 nan 0.000 0.426 461 L N 6.393 127.680 121.223 0.107 0.000 2.289 461 L HA 0.648 4.988 4.340 -0.000 0.000 0.285 461 L C -0.645 176.155 176.870 -0.116 0.000 1.049 461 L CA 0.358 55.160 54.840 -0.064 0.000 0.804 461 L CB 1.013 42.788 42.059 -0.473 0.000 1.195 461 L HN 0.537 nan 8.230 nan 0.000 0.428 462 I N 6.374 126.899 120.570 -0.075 0.000 2.382 462 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 462 I C -0.297 175.764 176.117 -0.094 0.000 1.002 462 I CA -0.433 60.820 61.300 -0.079 0.000 1.135 462 I CB 1.288 39.277 38.000 -0.018 0.000 1.288 462 I HN 0.539 nan 8.210 nan 0.000 0.448 463 L N 4.235 125.384 121.223 -0.123 0.000 2.578 463 L HA 0.699 5.039 4.340 -0.000 0.000 0.259 463 L C 1.385 178.229 176.870 -0.043 0.000 1.082 463 L CA -0.107 54.672 54.840 -0.102 0.000 0.843 463 L CB 1.138 43.110 42.059 -0.145 0.000 1.535 463 L HN 0.870 nan 8.230 nan 0.000 0.510 464 G N -0.777 108.010 108.800 -0.021 0.000 2.490 464 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.214 464 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.214 464 G C 0.432 175.344 174.900 0.020 0.000 1.151 464 G CA 0.005 45.111 45.100 0.011 0.000 0.684 464 G HN 0.982 nan 8.290 nan 0.000 0.518 465 G N 0.013 108.827 108.800 0.023 0.000 2.945 465 G HA2 0.642 4.602 3.960 -0.000 0.000 0.156 465 G HA3 0.642 4.602 3.960 -0.000 0.000 0.156 465 G C 0.596 175.520 174.900 0.040 0.000 1.375 465 G CA 1.127 46.253 45.100 0.044 0.000 1.039 465 G HN 1.393 nan 8.290 nan 0.000 0.586 466 T N -1.607 112.984 114.554 0.062 0.000 2.868 466 T HA 0.411 4.761 4.350 -0.000 0.000 0.292 466 T C 0.400 175.128 174.700 0.048 0.000 1.028 466 T CA -0.208 61.928 62.100 0.060 0.000 1.059 466 T CB 0.763 69.684 68.868 0.087 0.000 0.991 466 T HN 0.336 nan 8.240 nan 0.000 0.531 467 T N 2.338 116.916 114.554 0.039 0.000 2.849 467 T HA 0.436 4.786 4.350 -0.000 0.000 0.289 467 T C 0.304 175.043 174.700 0.065 0.000 1.010 467 T CA 0.416 62.534 62.100 0.030 0.000 1.161 467 T CB -0.542 68.351 68.868 0.041 0.000 0.989 467 T HN 1.043 nan 8.240 nan 0.000 0.523 468 A N 2.140 124.992 122.820 0.053 0.000 2.583 468 A HA 0.968 5.288 4.320 -0.000 0.000 0.289 468 A C -0.908 176.736 177.584 0.100 0.000 1.151 468 A CA -0.405 51.676 52.037 0.073 0.000 0.695 468 A CB 1.387 20.404 19.000 0.029 0.000 1.290 468 A HN 1.125 nan 8.150 nan 0.000 0.419 469 A N -1.383 121.505 122.820 0.113 0.000 2.564 469 A HA 1.007 5.327 4.320 -0.000 0.000 0.288 469 A C -0.042 177.617 177.584 0.124 0.000 1.164 469 A CA -0.126 52.008 52.037 0.162 0.000 0.712 469 A CB 1.217 20.352 19.000 0.225 0.000 1.303 469 A HN 2.480 nan 8.150 nan 0.000 0.418 470 G N -1.862 107.029 108.800 0.153 0.000 2.749 470 G HA2 0.789 4.749 3.960 -0.000 0.000 0.300 470 G HA3 0.789 4.749 3.960 -0.000 0.000 0.300 470 G C -1.115 173.906 174.900 0.201 0.000 1.352 470 G CA 0.144 45.336 45.100 0.154 0.000 0.789 470 G HN 1.955 nan 8.290 nan 0.000 0.509 471 A N -0.501 122.446 122.820 0.212 0.000 2.374 471 A HA 0.670 4.990 4.320 -0.000 0.000 0.305 471 A C -0.836 176.894 177.584 0.243 0.000 1.053 471 A CA -0.591 51.609 52.037 0.271 0.000 0.726 471 A CB 1.664 20.788 19.000 0.206 0.000 1.229 471 A HN 1.408 nan 8.150 nan 0.000 0.431 472 L N 2.603 123.994 121.223 0.280 0.000 2.499 472 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 472 L C -0.712 176.287 176.870 0.216 0.000 1.195 472 L CA 0.776 55.763 54.840 0.246 0.000 0.882 472 L CB -0.125 42.072 42.059 0.230 0.000 1.133 472 L HN 0.578 nan 8.230 nan 0.000 0.483 473 L N 6.270 127.648 121.223 0.258 0.000 2.346 473 L HA 0.472 4.812 4.340 -0.000 0.000 0.276 473 L C -0.426 176.659 176.870 0.358 0.000 1.006 473 L CA -0.911 54.056 54.840 0.211 0.000 0.817 473 L CB 1.299 43.526 42.059 0.280 0.000 1.272 473 L HN 0.660 nan 8.230 nan 0.000 0.421 474 Y N 0.498 120.906 120.300 0.181 0.000 2.893 474 Y HA -0.383 4.167 4.550 -0.000 0.000 0.458 474 Y C 0.960 176.978 175.900 0.196 0.000 1.197 474 Y CA 1.340 59.558 58.100 0.197 0.000 2.417 474 Y CB -0.599 38.018 38.460 0.261 0.000 1.230 474 Y HN 0.853 nan 8.280 nan 0.000 0.639 475 D N -0.512 120.123 120.400 0.392 0.000 2.388 475 D HA 0.164 4.804 4.640 -0.000 0.000 0.221 475 D C 0.278 176.708 176.300 0.218 0.000 1.133 475 D CA 0.629 54.789 54.000 0.266 0.000 0.831 475 D CB -0.535 40.435 40.800 0.283 0.000 0.962 475 D HN 0.604 nan 8.370 nan 0.000 0.502 476 N N -1.099 117.753 118.700 0.253 0.000 2.162 476 N HA 0.051 4.791 4.740 -0.000 0.000 0.232 476 N C -1.187 174.256 175.510 -0.111 0.000 1.361 476 N CA -0.441 52.640 53.050 0.052 0.000 0.786 476 N CB -0.682 37.784 38.487 -0.035 0.000 1.290 476 N HN 0.087 nan 8.380 nan 0.000 0.505 477 W N 0.235 121.636 121.300 0.169 0.000 2.950 477 W HA 0.733 5.393 4.660 -0.000 0.000 0.340 477 W C -0.768 175.845 176.519 0.156 0.000 1.139 477 W CA -0.801 56.640 57.345 0.161 0.000 1.188 477 W CB 2.039 31.611 29.460 0.187 0.000 1.426 477 W HN -0.281 nan 8.180 nan 0.000 0.531 478 V N 3.679 123.839 119.914 0.409 0.000 2.483 478 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 478 V C -0.935 175.338 176.094 0.298 0.000 1.027 478 V CA -1.003 61.472 62.300 0.292 0.000 0.855 478 V CB 1.448 33.386 31.823 0.191 0.000 0.995 478 V HN 0.358 nan 8.190 nan 0.000 0.424 479 L N 5.121 126.495 121.223 0.252 0.000 2.290 479 L HA 0.792 5.132 4.340 -0.000 0.000 0.284 479 L C 0.162 177.139 176.870 0.179 0.000 1.078 479 L CA 1.301 56.274 54.840 0.222 0.000 0.815 479 L CB 1.410 43.583 42.059 0.190 0.000 1.162 479 L HN 0.874 nan 8.230 nan 0.000 0.435 480 T N 3.177 117.827 114.554 0.159 0.000 2.647 480 T HA 0.807 5.157 4.350 -0.000 0.000 0.295 480 T C -1.245 173.491 174.700 0.060 0.000 1.126 480 T CA -0.091 62.071 62.100 0.104 0.000 1.040 480 T CB 1.062 69.979 68.868 0.082 0.000 1.472 480 T HN 0.840 nan 8.240 nan 0.000 0.500 481 A N 0.582 123.401 122.820 -0.002 0.000 2.327 481 A HA 0.729 5.049 4.320 -0.000 0.000 0.283 481 A C 1.508 179.013 177.584 -0.131 0.000 1.127 481 A CA 0.256 52.264 52.037 -0.050 0.000 0.810 481 A CB 0.286 19.252 19.000 -0.056 0.000 1.066 481 A HN 1.214 nan 8.150 nan 0.000 0.492 482 A N 1.298 123.992 122.820 -0.210 0.000 1.908 482 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 482 A C 1.886 179.329 177.584 -0.235 0.000 1.181 482 A CA 1.948 53.776 52.037 -0.347 0.000 0.627 482 A CB -1.101 17.363 19.000 -0.892 0.000 0.818 482 A HN 1.127 nan 8.150 nan 0.000 0.445 483 H N -0.970 118.024 119.070 -0.125 0.000 2.456 483 H HA 0.083 4.639 4.556 0.000 0.000 0.296 483 H C 1.918 177.412 175.328 0.277 0.000 1.079 483 H CA 1.429 57.654 56.048 0.294 0.000 1.322 483 H CB -0.468 29.599 29.762 0.507 0.000 1.388 483 H HN 0.388 nan 8.280 nan 0.000 0.538 484 A N 1.441 123.978 122.820 -0.472 0.000 2.014 484 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 484 A C 2.393 179.949 177.584 -0.047 0.000 1.163 484 A CA 1.627 53.494 52.037 -0.282 0.000 0.652 484 A CB -0.343 18.473 19.000 -0.307 0.000 0.808 484 A HN 0.475 nan 8.150 nan 0.000 0.449 485 V N -5.427 114.476 119.914 -0.019 0.000 3.398 485 V HA 0.217 4.337 4.120 -0.000 0.000 0.298 485 V C 1.640 177.742 176.094 0.012 0.000 1.496 485 V CA 0.317 62.618 62.300 0.002 0.000 1.044 485 V CB -1.287 30.528 31.823 -0.013 0.000 0.880 485 V HN 0.366 nan 8.190 nan 0.000 0.443 486 Y N 2.208 122.455 120.300 -0.087 0.000 2.128 486 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 486 Y C 2.591 178.463 175.900 -0.047 0.000 1.154 486 Y CA 2.748 60.786 58.100 -0.103 0.000 1.149 486 Y CB 0.128 38.374 38.460 -0.356 0.000 0.976 486 Y HN 0.440 nan 8.280 nan 0.000 0.505 487 E N -0.487 119.774 120.200 0.101 0.000 2.077 487 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 487 E C 2.212 178.823 176.600 0.020 0.000 0.989 487 E CA 1.399 57.858 56.400 0.098 0.000 0.800 487 E CB -0.127 29.663 29.700 0.149 0.000 0.746 487 E HN 0.633 nan 8.360 nan 0.000 0.452 488 Q N 0.145 119.944 119.800 -0.002 0.000 2.079 488 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 488 Q C 2.206 178.152 176.000 -0.089 0.000 0.974 488 Q CA 1.711 57.499 55.803 -0.025 0.000 0.840 488 Q CB -0.054 28.678 28.738 -0.010 0.000 0.898 488 Q HN 0.129 nan 8.270 nan 0.000 0.430 489 K N -0.121 120.174 120.400 -0.174 0.000 2.057 489 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 489 K C 1.081 177.459 176.600 -0.370 0.000 1.049 489 K CA 1.762 57.866 56.287 -0.304 0.000 0.931 489 K CB -0.245 31.997 32.500 -0.430 0.000 0.714 489 K HN 0.245 nan 8.250 nan 0.000 0.440 490 H N -0.646 118.272 119.070 -0.254 0.000 2.543 490 H HA 0.096 4.652 4.556 0.000 0.000 0.269 490 H C 0.284 175.538 175.328 -0.123 0.000 1.005 490 H CA 0.436 56.346 56.048 -0.230 0.000 1.146 490 H CB 0.377 29.926 29.762 -0.354 0.000 1.353 490 H HN 0.358 nan 8.280 nan 0.000 0.595 491 D N -0.262 120.125 120.400 -0.022 0.000 2.363 491 D HA 0.241 4.881 4.640 -0.000 0.000 0.214 491 D C 0.761 177.041 176.300 -0.033 0.000 1.093 491 D CA 0.604 54.598 54.000 -0.009 0.000 0.837 491 D CB 0.212 41.014 40.800 0.003 0.000 0.948 491 D HN 0.300 nan 8.370 nan 0.000 0.507 492 A N -0.278 122.502 122.820 -0.067 0.000 2.783 492 A HA -0.212 4.108 4.320 -0.000 0.000 0.292 492 A C 0.448 177.996 177.584 -0.060 0.000 1.495 492 A CA 0.704 52.696 52.037 -0.076 0.000 0.787 492 A CB -2.086 16.879 19.000 -0.057 0.000 1.017 492 A HN 0.148 nan 8.150 nan 0.000 0.516 493 S N -0.101 115.569 115.700 -0.050 0.000 2.437 493 S HA 0.671 5.141 4.470 -0.000 0.000 0.305 493 S C 0.541 175.136 174.600 -0.008 0.000 1.109 493 S CA 0.042 58.228 58.200 -0.023 0.000 1.099 493 S CB 1.498 64.697 63.200 -0.002 0.000 1.004 493 S HN 1.757 nan 8.310 nan 0.000 0.475 494 A N 3.868 126.695 122.820 0.012 0.000 2.498 494 A HA 0.384 4.704 4.320 -0.000 0.000 0.239 494 A C 0.037 177.727 177.584 0.177 0.000 1.068 494 A CA -0.180 51.903 52.037 0.077 0.000 0.766 494 A CB -0.153 18.889 19.000 0.071 0.000 1.003 494 A HN 0.848 nan 8.150 nan 0.000 0.497 495 L N 2.179 123.496 121.223 0.156 0.000 2.331 495 L HA 0.196 4.536 4.340 -0.000 0.000 0.278 495 L C 0.248 177.180 176.870 0.102 0.000 1.106 495 L CA -0.624 54.280 54.840 0.106 0.000 0.824 495 L CB 0.731 42.806 42.059 0.027 0.000 1.142 495 L HN 0.666 nan 8.230 nan 0.000 0.443 496 D N 4.711 125.097 120.400 -0.023 0.000 2.352 496 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 496 D C -0.526 175.545 176.300 -0.382 0.000 1.224 496 D CA 0.040 53.802 54.000 -0.397 0.000 0.879 496 D CB 0.525 41.184 40.800 -0.234 0.000 1.057 496 D HN 0.277 nan 8.370 nan 0.000 0.491 497 I N 4.340 124.622 120.570 -0.480 0.000 2.406 497 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 497 I C 0.278 176.211 176.117 -0.307 0.000 0.999 497 I CA -0.759 60.364 61.300 -0.295 0.000 1.124 497 I CB 1.415 39.311 38.000 -0.174 0.000 1.289 497 I HN 0.072 nan 8.210 nan 0.000 0.441 498 R N 7.814 128.159 120.500 -0.259 0.000 2.561 498 R HA 0.772 5.112 4.340 -0.000 0.000 0.297 498 R C -0.860 175.389 176.300 -0.086 0.000 0.969 498 R CA -0.766 55.191 56.100 -0.239 0.000 0.879 498 R CB 2.400 32.328 30.300 -0.620 0.000 1.178 498 R HN 0.611 nan 8.270 nan 0.000 0.445 499 M N -1.242 118.371 119.600 0.022 0.000 2.744 499 M HA 0.659 5.139 4.480 -0.000 0.000 0.283 499 M C 0.448 176.804 176.300 0.093 0.000 1.275 499 M CA -0.586 54.754 55.300 0.068 0.000 0.796 499 M CB 1.734 34.372 32.600 0.063 0.000 1.739 499 M HN 0.621 nan 8.290 nan 0.000 0.454 500 G N 0.361 109.205 108.800 0.075 0.000 2.155 500 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 500 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 500 G C -0.030 174.923 174.900 0.089 0.000 0.983 500 G CA 0.800 45.934 45.100 0.056 0.000 0.676 500 G HN 1.075 nan 8.290 nan 0.000 0.528 501 T N -0.931 113.704 114.554 0.135 0.000 2.876 501 T HA 0.647 4.997 4.350 -0.000 0.000 0.289 501 T C 1.356 176.209 174.700 0.255 0.000 1.014 501 T CA -0.492 61.706 62.100 0.162 0.000 0.986 501 T CB 1.312 70.275 68.868 0.158 0.000 1.021 501 T HN 0.166 nan 8.240 nan 0.000 0.458 502 L N 2.299 123.658 121.223 0.227 0.000 2.354 502 L HA 0.339 4.679 4.340 -0.000 0.000 0.212 502 L C 0.978 178.122 176.870 0.457 0.000 1.091 502 L CA 0.462 55.478 54.840 0.295 0.000 0.828 502 L CB 0.018 42.165 42.059 0.147 0.000 0.973 502 L HN 0.440 nan 8.230 nan 0.000 0.461 503 K N 0.661 121.217 120.400 0.259 0.000 2.262 503 K HA 0.151 4.471 4.320 -0.000 0.000 0.282 503 K C 0.647 177.201 176.600 -0.075 0.000 1.066 503 K CA -0.265 56.115 56.287 0.154 0.000 0.901 503 K CB 1.858 34.410 32.500 0.086 0.000 1.089 503 K HN -0.020 nan 8.250 nan 0.000 0.476 504 R N 3.180 123.486 120.500 -0.322 0.000 2.091 504 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 504 R C 0.892 176.927 176.300 -0.442 0.000 1.136 504 R CA 1.576 57.208 56.100 -0.781 0.000 0.959 504 R CB 0.033 29.815 30.300 -0.863 0.000 0.856 504 R HN 0.568 nan 8.270 nan 0.000 0.437 505 L N 0.716 121.795 121.223 -0.240 0.000 2.741 505 L HA 0.228 4.568 4.340 -0.000 0.000 0.237 505 L C 0.516 177.323 176.870 -0.105 0.000 1.178 505 L CA -0.482 54.259 54.840 -0.167 0.000 0.973 505 L CB 0.775 42.768 42.059 -0.111 0.000 1.255 505 L HN 0.038 nan 8.230 nan 0.000 0.498 506 S N 1.195 116.847 115.700 -0.080 0.000 2.576 506 S HA 0.218 4.688 4.470 -0.000 0.000 0.276 506 S C -1.149 173.464 174.600 0.021 0.000 1.339 506 S CA -1.090 57.095 58.200 -0.024 0.000 1.039 506 S CB 0.858 64.088 63.200 0.050 0.000 0.902 506 S HN 0.066 nan 8.310 nan 0.000 0.516 507 P HA 0.060 nan 4.420 nan 0.000 0.241 507 P C -0.513 176.590 177.300 -0.327 0.000 1.191 507 P CA 0.599 63.581 63.100 -0.195 0.000 0.771 507 P CB -0.053 31.403 31.700 -0.407 0.000 0.929 508 H N 0.748 119.851 119.070 0.054 0.000 2.581 508 H HA 0.378 4.934 4.556 0.000 0.000 0.308 508 H C -0.130 175.234 175.328 0.061 0.000 1.040 508 H CA -0.403 55.611 56.048 -0.058 0.000 1.231 508 H CB 0.169 29.919 29.762 -0.020 0.000 1.396 508 H HN 0.182 nan 8.280 nan 0.000 0.467 509 Y N -1.343 118.992 120.300 0.059 0.000 2.741 509 Y HA 0.352 4.902 4.550 0.000 0.000 0.339 509 Y C -0.776 175.117 175.900 -0.012 0.000 1.226 509 Y CA -1.288 56.814 58.100 0.004 0.000 1.072 509 Y CB 0.483 38.913 38.460 -0.051 0.000 1.331 509 Y HN 0.167 nan 8.280 nan 0.000 0.453 510 T N 2.489 117.146 114.554 0.171 0.000 2.749 510 T HA 0.282 4.632 4.350 -0.000 0.000 0.295 510 T C -0.551 174.241 174.700 0.154 0.000 0.936 510 T CA -0.292 61.859 62.100 0.084 0.000 1.060 510 T CB 0.798 69.696 68.868 0.051 0.000 0.904 510 T HN 0.609 nan 8.240 nan 0.000 0.500 511 Q N 2.414 122.255 119.800 0.069 0.000 2.267 511 Q HA 0.623 4.963 4.340 -0.000 0.000 0.255 511 Q C -0.861 175.067 176.000 -0.119 0.000 0.923 511 Q CA -0.354 55.445 55.803 -0.006 0.000 0.925 511 Q CB 0.806 29.540 28.738 -0.006 0.000 1.195 511 Q HN 0.811 nan 8.270 nan 0.000 0.417 512 A N 3.653 126.302 122.820 -0.285 0.000 2.469 512 A HA 0.845 5.165 4.320 -0.000 0.000 0.299 512 A C -1.866 175.441 177.584 -0.462 0.000 1.098 512 A CA -0.716 51.190 52.037 -0.219 0.000 0.737 512 A CB 1.066 20.013 19.000 -0.088 0.000 1.312 512 A HN 0.786 nan 8.150 nan 0.000 0.414 513 W N 0.361 121.658 121.300 -0.004 0.000 3.022 513 W HA 0.533 5.193 4.660 -0.000 0.000 0.335 513 W C 0.466 176.958 176.519 -0.046 0.000 1.133 513 W CA -0.316 57.016 57.345 -0.021 0.000 1.219 513 W CB 2.145 31.592 29.460 -0.021 0.000 1.409 513 W HN 0.855 nan 8.180 nan 0.000 0.507 514 S N 0.603 116.424 115.700 0.202 0.000 2.549 514 S HA 0.084 4.554 4.470 -0.000 0.000 0.279 514 S C 0.523 175.141 174.600 0.031 0.000 1.321 514 S CA -0.081 58.157 58.200 0.063 0.000 1.054 514 S CB 1.710 64.927 63.200 0.028 0.000 0.899 514 S HN 0.742 nan 8.310 nan 0.000 0.497 515 E N 2.291 122.463 120.200 -0.047 0.000 2.290 515 E HA 0.365 4.715 4.350 -0.000 0.000 0.197 515 E C 0.282 176.806 176.600 -0.127 0.000 0.948 515 E CA 0.396 56.752 56.400 -0.073 0.000 0.895 515 E CB 0.512 30.162 29.700 -0.084 0.000 0.865 515 E HN 0.905 nan 8.360 nan 0.000 0.486 516 A N 0.389 123.107 122.820 -0.170 0.000 2.589 516 A HA 0.550 4.870 4.320 -0.000 0.000 0.296 516 A C -1.530 175.869 177.584 -0.307 0.000 1.062 516 A CA -0.621 51.228 52.037 -0.313 0.000 0.686 516 A CB 2.100 20.846 19.000 -0.424 0.000 1.282 516 A HN 0.001 nan 8.150 nan 0.000 0.404 517 V N 1.614 121.263 119.914 -0.442 0.000 2.444 517 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 517 V C -1.356 174.483 176.094 -0.426 0.000 1.022 517 V CA -0.241 61.903 62.300 -0.260 0.000 0.850 517 V CB 1.083 32.798 31.823 -0.180 0.000 0.992 517 V HN 0.671 nan 8.190 nan 0.000 0.426 518 F N 5.021 125.002 119.950 0.052 0.000 2.388 518 F HA 0.589 5.116 4.527 -0.000 0.000 0.358 518 F C 0.242 176.211 175.800 0.282 0.000 1.122 518 F CA -0.506 57.560 58.000 0.109 0.000 1.056 518 F CB 1.137 40.160 39.000 0.039 0.000 1.155 518 F HN 0.239 nan 8.300 nan 0.000 0.461 519 I N 3.581 124.367 120.570 0.360 0.000 2.353 519 I HA 0.138 4.308 4.170 -0.000 0.000 0.293 519 I C 0.533 176.907 176.117 0.428 0.000 0.992 519 I CA -0.729 60.774 61.300 0.339 0.000 1.268 519 I CB 0.781 38.942 38.000 0.269 0.000 1.387 519 I HN 0.546 nan 8.210 nan 0.000 0.478 520 H N 7.469 126.615 119.070 0.125 0.000 3.094 520 H HA -0.045 4.511 4.556 -0.000 0.000 0.320 520 H C 0.640 176.051 175.328 0.139 0.000 1.000 520 H CA 0.441 56.406 56.048 -0.138 0.000 1.413 520 H CB 1.097 30.458 29.762 -0.668 0.000 1.405 520 H HN 0.614 nan 8.280 nan 0.000 0.586 521 E N 3.303 123.486 120.200 -0.029 0.000 2.511 521 E HA -0.029 4.321 4.350 -0.000 0.000 0.196 521 E C 1.619 178.361 176.600 0.237 0.000 1.066 521 E CA 0.697 57.191 56.400 0.158 0.000 0.871 521 E CB -0.155 29.623 29.700 0.130 0.000 0.863 521 E HN 0.732 nan 8.360 nan 0.000 0.520 522 G N 0.227 109.305 108.800 0.464 0.000 3.042 522 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 522 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 522 G C -0.027 175.028 174.900 0.258 0.000 1.166 522 G CA -0.440 44.877 45.100 0.360 0.000 0.767 522 G HN 0.230 nan 8.290 nan 0.000 0.546 523 Y N 2.861 123.264 120.300 0.170 0.000 2.359 523 Y HA 0.423 4.973 4.550 0.000 0.000 0.330 523 Y C 0.150 176.072 175.900 0.037 0.000 1.143 523 Y CA -0.547 57.593 58.100 0.068 0.000 1.318 523 Y CB 1.135 39.653 38.460 0.097 0.000 1.234 523 Y HN -0.012 nan 8.280 nan 0.000 0.522 524 T N 3.007 117.130 114.554 -0.719 0.000 2.934 524 T HA 0.194 4.544 4.350 -0.000 0.000 0.328 524 T C -0.849 173.248 174.700 -1.006 0.000 1.068 524 T CA -0.729 60.995 62.100 -0.626 0.000 1.018 524 T CB -0.176 68.482 68.868 -0.351 0.000 1.009 524 T HN 0.745 nan 8.240 nan 0.000 0.471 525 H N 2.955 121.340 119.070 -1.142 0.000 3.125 525 H HA 0.147 4.703 4.556 0.000 0.000 0.310 525 H C 0.564 175.512 175.328 -0.633 0.000 0.980 525 H CA 1.451 56.905 56.048 -0.990 0.000 1.422 525 H CB 0.120 29.154 29.762 -1.213 0.000 1.432 525 H HN 0.824 nan 8.280 nan 0.000 0.577 526 D N 1.436 121.266 120.400 -0.951 0.000 3.077 526 D HA -0.180 4.460 4.640 -0.000 0.000 0.212 526 D C -0.470 175.514 176.300 -0.527 0.000 1.125 526 D CA 1.287 54.875 54.000 -0.687 0.000 0.970 526 D CB -1.424 39.089 40.800 -0.478 0.000 1.110 526 D HN 0.631 nan 8.370 nan 0.000 0.419 527 A N 0.128 122.594 122.820 -0.590 0.000 3.258 527 A HA 0.641 4.961 4.320 -0.000 0.000 0.318 527 A C 0.946 178.239 177.584 -0.484 0.000 0.990 527 A CA 0.768 52.540 52.037 -0.442 0.000 0.885 527 A CB 0.317 19.117 19.000 -0.333 0.000 1.090 527 A HN 1.050 nan 8.150 nan 0.000 0.479 528 G N -0.599 107.860 108.800 -0.568 0.000 2.781 528 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.683 528 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.683 528 G C -0.305 174.180 174.900 -0.692 0.000 1.390 528 G CA -0.180 44.600 45.100 -0.532 0.000 0.850 528 G HN 0.766 nan 8.290 nan 0.000 0.557 529 F N 0.312 120.032 119.950 -0.385 0.000 2.698 529 F HA 0.303 4.830 4.527 -0.000 0.000 0.304 529 F C 1.070 176.897 175.800 0.045 0.000 1.108 529 F CA -0.146 57.774 58.000 -0.132 0.000 1.263 529 F CB 0.716 39.560 39.000 -0.259 0.000 1.013 529 F HN 0.501 nan 8.300 nan 0.000 0.532 530 D N 1.068 121.529 120.400 0.101 0.000 2.455 530 D HA -0.007 4.633 4.640 -0.000 0.000 0.241 530 D C 0.644 177.031 176.300 0.146 0.000 1.138 530 D CA 1.012 55.087 54.000 0.125 0.000 0.877 530 D CB 0.305 41.137 40.800 0.054 0.000 1.187 530 D HN 0.137 nan 8.370 nan 0.000 0.451 531 N N 2.147 120.904 118.700 0.095 0.000 2.747 531 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 531 N C -0.886 174.548 175.510 -0.126 0.000 1.107 531 N CA 0.565 53.524 53.050 -0.153 0.000 0.707 531 N CB -1.174 37.194 38.487 -0.199 0.000 1.054 531 N HN 0.530 nan 8.380 nan 0.000 0.555 532 D N 1.333 121.746 120.400 0.022 0.000 2.545 532 D HA 0.398 5.038 4.640 -0.000 0.000 0.227 532 D C 0.115 176.309 176.300 -0.176 0.000 1.150 532 D CA 0.156 54.160 54.000 0.007 0.000 1.046 532 D CB -0.267 40.738 40.800 0.342 0.000 1.098 532 D HN 0.489 nan 8.370 nan 0.000 0.502 533 I N 0.806 121.177 120.570 -0.332 0.000 2.841 533 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 533 I C -1.901 174.133 176.117 -0.140 0.000 1.304 533 I CA -0.633 60.497 61.300 -0.283 0.000 1.019 533 I CB 1.801 39.464 38.000 -0.561 0.000 1.282 533 I HN 0.260 nan 8.210 nan 0.000 0.432 534 A N 6.847 129.726 122.820 0.098 0.000 2.606 534 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 534 A C -2.192 175.643 177.584 0.419 0.000 1.082 534 A CA -0.540 51.688 52.037 0.318 0.000 0.685 534 A CB 1.897 20.995 19.000 0.164 0.000 1.284 534 A HN 0.625 nan 8.150 nan 0.000 0.408 535 L N 1.401 122.934 121.223 0.516 0.000 2.362 535 L HA 0.585 4.925 4.340 -0.000 0.000 0.275 535 L C -1.075 176.112 176.870 0.528 0.000 0.998 535 L CA -0.441 54.684 54.840 0.476 0.000 0.820 535 L CB 1.862 44.121 42.059 0.333 0.000 1.270 535 L HN 0.629 nan 8.230 nan 0.000 0.415 536 I N 3.189 124.022 120.570 0.438 0.000 2.339 536 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 536 I C -0.089 176.121 176.117 0.155 0.000 0.994 536 I CA -0.508 60.950 61.300 0.264 0.000 1.191 536 I CB 1.632 39.714 38.000 0.138 0.000 1.343 536 I HN 0.461 nan 8.210 nan 0.000 0.458 537 K N 7.217 127.515 120.400 -0.170 0.000 2.227 537 K HA 0.527 4.847 4.320 -0.000 0.000 0.280 537 K C -0.938 175.434 176.600 -0.380 0.000 1.041 537 K CA -0.421 55.385 56.287 -0.800 0.000 0.905 537 K CB 0.753 32.650 32.500 -1.006 0.000 1.068 537 K HN 0.547 nan 8.250 nan 0.000 0.470 538 L N 3.946 124.961 121.223 -0.347 0.000 2.395 538 L HA 0.177 4.517 4.340 -0.000 0.000 0.269 538 L C 1.361 178.156 176.870 -0.124 0.000 1.133 538 L CA -0.824 53.930 54.840 -0.143 0.000 0.812 538 L CB 0.824 42.840 42.059 -0.072 0.000 1.125 538 L HN 0.837 nan 8.230 nan 0.000 0.452 539 N N 0.891 119.576 118.700 -0.025 0.000 2.494 539 N HA -0.075 4.665 4.740 -0.000 0.000 0.182 539 N C -0.276 175.234 175.510 0.000 0.000 1.076 539 N CA 0.412 53.455 53.050 -0.012 0.000 0.908 539 N CB -0.230 38.275 38.487 0.031 0.000 0.967 539 N HN 0.672 nan 8.380 nan 0.000 0.449 540 N N -0.920 117.787 118.700 0.012 0.000 2.416 540 N HA 0.244 4.984 4.740 -0.000 0.000 0.276 540 N C -1.504 174.019 175.510 0.022 0.000 1.261 540 N CA -0.783 52.280 53.050 0.021 0.000 0.790 540 N CB 2.114 40.629 38.487 0.047 0.000 1.554 540 N HN -0.101 nan 8.380 nan 0.000 0.481 541 K N 0.845 121.266 120.400 0.035 0.000 2.412 541 K HA 0.184 4.504 4.320 -0.000 0.000 0.281 541 K C -0.547 176.096 176.600 0.072 0.000 1.027 541 K CA -0.200 56.126 56.287 0.065 0.000 0.989 541 K CB 0.584 33.132 32.500 0.080 0.000 0.935 541 K HN 0.195 nan 8.250 nan 0.000 0.475 542 V N 3.799 123.764 119.914 0.086 0.000 2.686 542 V HA 0.001 4.121 4.120 -0.000 0.000 0.295 542 V C 0.278 176.425 176.094 0.090 0.000 1.055 542 V CA -0.724 61.620 62.300 0.074 0.000 1.050 542 V CB 1.105 32.969 31.823 0.069 0.000 0.984 542 V HN 0.532 nan 8.190 nan 0.000 0.482 543 V N 4.034 123.985 119.914 0.061 0.000 2.439 543 V HA 0.328 4.448 4.120 -0.000 0.000 0.271 543 V C 0.075 176.166 176.094 -0.006 0.000 1.040 543 V CA -0.514 61.823 62.300 0.062 0.000 1.002 543 V CB 0.150 31.997 31.823 0.039 0.000 1.000 543 V HN 0.525 nan 8.190 nan 0.000 0.477 544 I N 6.334 126.900 120.570 -0.007 0.000 2.396 544 I HA 0.411 4.581 4.170 -0.000 0.000 0.289 544 I C 0.276 176.003 176.117 -0.651 0.000 1.056 544 I CA 0.459 61.605 61.300 -0.257 0.000 1.365 544 I CB 0.378 38.187 38.000 -0.319 0.000 1.407 544 I HN 1.094 nan 8.210 nan 0.000 0.509 545 N N 2.654 120.909 118.700 -0.743 0.000 3.278 545 N HA 0.286 5.026 4.740 -0.000 0.000 0.307 545 N C 0.354 175.448 175.510 -0.694 0.000 1.551 545 N CA -0.754 51.679 53.050 -1.028 0.000 0.794 545 N CB 0.332 38.598 38.487 -0.368 0.000 1.770 545 N HN 0.132 nan 8.380 nan 0.000 0.612 546 S N -0.829 114.740 115.700 -0.218 0.000 2.419 546 S HA -0.065 4.405 4.470 -0.000 0.000 0.235 546 S C 0.909 175.475 174.600 -0.057 0.000 1.019 546 S CA 0.943 59.168 58.200 0.041 0.000 0.982 546 S CB -0.630 62.648 63.200 0.130 0.000 0.789 546 S HN 0.508 nan 8.310 nan 0.000 0.490 547 N N 0.283 118.925 118.700 -0.097 0.000 2.373 547 N HA 0.230 4.970 4.740 -0.000 0.000 0.181 547 N C -0.170 175.278 175.510 -0.103 0.000 1.082 547 N CA 0.436 53.431 53.050 -0.091 0.000 0.885 547 N CB 0.479 38.932 38.487 -0.057 0.000 0.977 547 N HN 0.358 nan 8.380 nan 0.000 0.462 548 I N 1.122 121.613 120.570 -0.130 0.000 2.517 548 I HA 0.179 4.349 4.170 -0.000 0.000 0.280 548 I C -0.883 175.167 176.117 -0.111 0.000 1.061 548 I CA -0.397 60.847 61.300 -0.093 0.000 1.091 548 I CB 1.689 39.649 38.000 -0.066 0.000 1.205 548 I HN -0.195 nan 8.210 nan 0.000 0.459 549 T N 3.124 117.667 114.554 -0.018 0.000 2.916 549 T HA 0.564 4.914 4.350 -0.000 0.000 0.305 549 T C -2.989 171.830 174.700 0.200 0.000 1.119 549 T CA -2.054 60.072 62.100 0.042 0.000 1.008 549 T CB 2.336 71.244 68.868 0.067 0.000 1.129 549 T HN 0.105 nan 8.240 nan 0.000 0.480 550 P HA 0.374 nan 4.420 nan 0.000 0.274 550 P C -0.341 177.068 177.300 0.181 0.000 1.237 550 P CA -0.622 62.587 63.100 0.182 0.000 0.793 550 P CB 0.689 32.422 31.700 0.055 0.000 0.977 551 I N 1.463 122.044 120.570 0.018 0.000 2.662 551 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 551 I C -0.232 175.777 176.117 -0.180 0.000 1.046 551 I CA -0.295 60.790 61.300 -0.359 0.000 1.361 551 I CB 0.451 37.957 38.000 -0.823 0.000 1.429 551 I HN 0.354 nan 8.210 nan 0.000 0.558 552 c N 6.849 125.368 118.600 -0.134 0.000 2.527 552 c HA 0.381 4.951 4.570 -0.000 0.000 0.396 552 c C 0.350 174.444 174.090 0.007 0.000 1.289 552 c CA -0.871 55.430 56.329 -0.048 0.000 2.047 552 c CB -0.416 42.110 42.510 0.025 0.000 2.568 552 c HN 0.564 nan 8.230 nan 0.000 0.573 553 L N 5.878 127.087 121.223 -0.024 0.000 2.439 553 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 553 L C -1.658 175.211 176.870 -0.001 0.000 1.179 553 L CA -1.055 53.799 54.840 0.023 0.000 0.828 553 L CB 0.400 42.464 42.059 0.008 0.000 1.106 553 L HN 0.464 nan 8.230 nan 0.000 0.467 554 P HA 0.118 nan 4.420 nan 0.000 0.271 554 P C -0.872 176.296 177.300 -0.220 0.000 1.226 554 P CA -0.346 62.596 63.100 -0.263 0.000 0.765 554 P CB 0.683 32.305 31.700 -0.130 0.000 0.835 555 R N 2.530 122.854 120.500 -0.293 0.000 2.652 555 R HA 0.114 4.454 4.340 -0.000 0.000 0.271 555 R C 2.006 178.207 176.300 -0.166 0.000 1.129 555 R CA -0.296 55.699 56.100 -0.176 0.000 1.200 555 R CB -0.190 30.020 30.300 -0.149 0.000 1.146 555 R HN 0.450 nan 8.270 nan 0.000 0.581 556 K N 0.427 120.761 120.400 -0.110 0.000 2.063 556 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 556 K C 0.361 176.891 176.600 -0.117 0.000 1.048 556 K CA 2.028 58.258 56.287 -0.095 0.000 0.928 556 K CB -0.111 32.347 32.500 -0.069 0.000 0.713 556 K HN 0.518 nan 8.250 nan 0.000 0.442 557 E N 0.826 120.948 120.200 -0.129 0.000 2.437 557 E HA 0.181 4.531 4.350 -0.000 0.000 0.189 557 E C 1.442 177.930 176.600 -0.188 0.000 1.054 557 E CA 0.371 56.682 56.400 -0.149 0.000 0.874 557 E CB 0.454 30.071 29.700 -0.137 0.000 1.011 557 E HN 0.436 nan 8.360 nan 0.000 0.474 558 A N 1.418 124.107 122.820 -0.219 0.000 2.125 558 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 558 A C 1.829 179.351 177.584 -0.103 0.000 1.156 558 A CA 0.989 52.864 52.037 -0.270 0.000 0.671 558 A CB -0.247 18.287 19.000 -0.777 0.000 0.794 558 A HN 0.140 nan 8.150 nan 0.000 0.459 559 E N 0.205 120.323 120.200 -0.136 0.000 2.209 559 E HA -0.127 4.223 4.350 -0.000 0.000 0.196 559 E C 1.927 178.433 176.600 -0.156 0.000 0.993 559 E CA 1.198 57.526 56.400 -0.121 0.000 0.819 559 E CB -0.259 29.372 29.700 -0.115 0.000 0.745 559 E HN 0.596 nan 8.360 nan 0.000 0.477 560 S N 0.052 115.595 115.700 -0.261 0.000 2.469 560 S HA -0.064 4.406 4.470 -0.000 0.000 0.238 560 S C 1.206 175.538 174.600 -0.446 0.000 0.998 560 S CA 0.721 58.682 58.200 -0.398 0.000 0.957 560 S CB -0.145 62.707 63.200 -0.581 0.000 0.764 560 S HN 0.246 nan 8.310 nan 0.000 0.514 561 F N 0.075 120.015 119.950 -0.017 0.000 2.664 561 F HA 0.405 4.932 4.527 -0.000 0.000 0.303 561 F C 0.973 176.726 175.800 -0.078 0.000 1.092 561 F CA -0.012 58.006 58.000 0.029 0.000 1.305 561 F CB 0.127 39.234 39.000 0.180 0.000 1.054 561 F HN 0.069 nan 8.300 nan 0.000 0.565 562 M N 0.683 120.251 119.600 -0.054 0.000 3.004 562 M HA 0.248 4.728 4.480 -0.000 0.000 0.365 562 M C -0.242 175.982 176.300 -0.126 0.000 1.317 562 M CA -0.023 55.120 55.300 -0.263 0.000 0.821 562 M CB 0.408 32.756 32.600 -0.421 0.000 1.387 562 M HN -0.155 nan 8.290 nan 0.000 0.501 563 R N 0.319 120.787 120.500 -0.053 0.000 2.549 563 R HA 0.444 4.784 4.340 -0.000 0.000 0.267 563 R C 0.122 176.419 176.300 -0.005 0.000 1.045 563 R CA -0.441 55.636 56.100 -0.038 0.000 1.115 563 R CB 0.451 30.727 30.300 -0.040 0.000 1.121 563 R HN 0.084 nan 8.270 nan 0.000 0.543 564 T N 2.519 117.067 114.554 -0.009 0.000 2.867 564 T HA -0.069 4.280 4.350 -0.000 0.000 0.290 564 T C 0.263 174.969 174.700 0.012 0.000 1.025 564 T CA 0.818 62.916 62.100 -0.003 0.000 1.146 564 T CB -0.099 68.761 68.868 -0.014 0.000 1.024 564 T HN 0.564 nan 8.240 nan 0.000 0.519 565 D N 0.093 120.506 120.400 0.022 0.000 2.748 565 D HA -0.118 4.522 4.640 -0.000 0.000 0.189 565 D C -0.104 176.237 176.300 0.067 0.000 0.982 565 D CA 0.990 55.011 54.000 0.035 0.000 1.017 565 D CB -0.864 39.949 40.800 0.022 0.000 1.076 565 D HN 0.568 nan 8.370 nan 0.000 0.446 566 D N 0.325 120.781 120.400 0.093 0.000 2.382 566 D HA 0.177 4.817 4.640 -0.000 0.000 0.240 566 D C 0.895 177.323 176.300 0.213 0.000 1.146 566 D CA 0.038 54.131 54.000 0.155 0.000 0.897 566 D CB 0.591 41.494 40.800 0.172 0.000 1.197 566 D HN 0.061 nan 8.370 nan 0.000 0.432 567 I N 1.445 122.138 120.570 0.205 0.000 2.331 567 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 567 I C 1.053 177.180 176.117 0.017 0.000 0.998 567 I CA -0.499 60.873 61.300 0.121 0.000 1.267 567 I CB 0.591 38.643 38.000 0.087 0.000 1.386 567 I HN 0.202 nan 8.210 nan 0.000 0.476 568 G N 4.231 112.873 108.800 -0.263 0.000 2.568 568 G HA2 0.719 4.679 3.960 -0.000 0.000 0.313 568 G HA3 0.719 4.679 3.960 -0.000 0.000 0.313 568 G C -1.088 173.570 174.900 -0.403 0.000 1.227 568 G CA -0.365 44.176 45.100 -0.932 0.000 0.979 568 G HN 0.456 nan 8.290 nan 0.000 0.486 569 T N 0.226 114.563 114.554 -0.362 0.000 2.840 569 T HA 0.636 4.986 4.350 -0.000 0.000 0.287 569 T C -0.090 174.538 174.700 -0.120 0.000 0.991 569 T CA -0.124 61.915 62.100 -0.101 0.000 0.964 569 T CB 1.504 70.398 68.868 0.044 0.000 0.954 569 T HN 0.882 nan 8.240 nan 0.000 0.438 570 A N 2.941 125.711 122.820 -0.083 0.000 2.292 570 A HA 0.816 5.136 4.320 -0.000 0.000 0.319 570 A C 0.253 177.729 177.584 -0.179 0.000 1.206 570 A CA -0.706 51.286 52.037 -0.075 0.000 0.835 570 A CB 0.542 19.561 19.000 0.031 0.000 1.164 570 A HN 0.869 nan 8.150 nan 0.000 0.505 571 S N 1.011 116.517 115.700 -0.324 0.000 2.542 571 S HA 0.972 5.442 4.470 -0.000 0.000 0.293 571 S C -0.106 174.238 174.600 -0.426 0.000 1.089 571 S CA -0.151 57.703 58.200 -0.578 0.000 0.961 571 S CB 1.826 64.224 63.200 -1.337 0.000 1.062 571 S HN 2.258 nan 8.310 nan 0.000 0.483 572 G N 0.111 108.617 108.800 -0.489 0.000 2.322 572 G HA2 0.389 4.349 3.960 -0.000 0.000 0.295 572 G HA3 0.389 4.349 3.960 -0.000 0.000 0.295 572 G C -1.316 173.335 174.900 -0.415 0.000 1.369 572 G CA -0.794 44.056 45.100 -0.417 0.000 0.821 572 G HN 0.639 nan 8.290 nan 0.000 0.536 573 W N 1.092 122.370 121.300 -0.037 0.000 3.102 573 W HA 0.384 5.044 4.660 -0.000 0.000 0.401 573 W C 1.099 177.617 176.519 -0.001 0.000 1.070 573 W CA -0.114 57.218 57.345 -0.022 0.000 1.921 573 W CB 0.784 30.229 29.460 -0.026 0.000 1.118 573 W HN 0.805 nan 8.180 nan 0.000 0.647 574 G N 0.974 109.872 108.800 0.164 0.000 2.611 574 G HA2 0.316 4.276 3.960 -0.000 0.000 0.273 574 G HA3 0.316 4.276 3.960 -0.000 0.000 0.273 574 G C 0.042 175.002 174.900 0.101 0.000 1.305 574 G CA -0.699 44.477 45.100 0.126 0.000 1.010 574 G HN -0.058 nan 8.290 nan 0.000 0.509 575 L N 0.557 121.833 121.223 0.087 0.000 2.525 575 L HA 0.169 4.509 4.340 -0.000 0.000 0.278 575 L C 1.524 178.429 176.870 0.059 0.000 1.218 575 L CA -0.107 54.775 54.840 0.071 0.000 0.878 575 L CB 0.049 42.138 42.059 0.051 0.000 1.127 575 L HN 0.759 nan 8.230 nan 0.000 0.492 576 T N -1.336 113.229 114.554 0.019 0.000 2.892 576 T HA 0.087 4.437 4.350 -0.000 0.000 0.280 576 T C 0.647 175.226 174.700 -0.202 0.000 1.004 576 T CA -0.606 61.448 62.100 -0.077 0.000 0.950 576 T CB 1.153 69.977 68.868 -0.073 0.000 1.309 576 T HN 0.634 nan 8.240 nan 0.000 0.592 577 Q N -0.500 118.993 119.800 -0.513 0.000 2.364 577 Q HA -0.067 4.273 4.340 -0.000 0.000 0.209 577 Q C 2.165 178.027 176.000 -0.230 0.000 0.977 577 Q CA 0.897 56.295 55.803 -0.675 0.000 0.885 577 Q CB -0.066 28.141 28.738 -0.886 0.000 0.941 577 Q HN 0.564 nan 8.270 nan 0.000 0.464 578 R N -1.245 119.183 120.500 -0.119 0.000 2.235 578 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 578 R C 1.269 177.505 176.300 -0.107 0.000 1.059 578 R CA 0.699 56.803 56.100 0.007 0.000 0.997 578 R CB 0.137 30.541 30.300 0.174 0.000 0.884 578 R HN 0.403 nan 8.270 nan 0.000 0.462 579 G N -0.167 108.523 108.800 -0.184 0.000 2.141 579 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 579 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 579 G C -0.091 174.422 174.900 -0.646 0.000 0.984 579 G CA -0.295 44.573 45.100 -0.386 0.000 0.660 579 G HN 0.215 nan 8.290 nan 0.000 0.525 580 F N -0.342 119.615 119.950 0.011 0.000 2.577 580 F HA 0.708 5.235 4.527 0.000 0.000 0.318 580 F C 0.998 176.814 175.800 0.027 0.000 1.065 580 F CA -1.366 56.645 58.000 0.018 0.000 0.929 580 F CB 1.150 40.156 39.000 0.010 0.000 1.237 580 F HN -0.042 nan 8.300 nan 0.000 0.468 581 L N 2.057 123.420 121.223 0.234 0.000 2.492 581 L HA 0.285 4.625 4.340 -0.000 0.000 0.280 581 L C 0.459 177.429 176.870 0.166 0.000 1.240 581 L CA -0.318 54.623 54.840 0.169 0.000 0.831 581 L CB 0.143 42.288 42.059 0.143 0.000 1.100 581 L HN 0.761 nan 8.230 nan 0.000 0.505 582 A N 2.073 124.994 122.820 0.167 0.000 2.293 582 A HA 0.468 4.788 4.320 -0.000 0.000 0.302 582 A C 0.820 178.529 177.584 0.207 0.000 1.119 582 A CA -0.626 51.506 52.037 0.158 0.000 0.823 582 A CB 0.886 19.961 19.000 0.125 0.000 1.097 582 A HN 0.776 nan 8.150 nan 0.000 0.491 583 R N 0.763 121.356 120.500 0.155 0.000 2.100 583 R HA 0.065 4.405 4.340 -0.000 0.000 0.220 583 R C -0.165 176.289 176.300 0.257 0.000 1.091 583 R CA 0.677 56.859 56.100 0.137 0.000 0.986 583 R CB -0.208 30.131 30.300 0.065 0.000 0.888 583 R HN 0.729 nan 8.270 nan 0.000 0.444 584 N N 1.175 120.025 118.700 0.250 0.000 2.417 584 N HA 0.110 4.850 4.740 -0.000 0.000 0.300 584 N C -0.632 174.959 175.510 0.136 0.000 1.102 584 N CA -0.690 52.514 53.050 0.256 0.000 0.886 584 N CB 1.980 40.540 38.487 0.121 0.000 1.203 584 N HN -0.117 nan 8.380 nan 0.000 0.496 585 L N 2.432 123.618 121.223 -0.060 0.000 2.559 585 L HA 0.055 4.395 4.340 -0.000 0.000 0.274 585 L C -0.206 176.486 176.870 -0.297 0.000 1.205 585 L CA 0.872 55.339 54.840 -0.621 0.000 0.907 585 L CB -0.039 41.633 42.059 -0.644 0.000 1.153 585 L HN 0.429 nan 8.230 nan 0.000 0.490 586 M N 5.789 125.192 119.600 -0.330 0.000 2.762 586 M HA 0.470 4.950 4.480 -0.000 0.000 0.306 586 M C -0.743 175.451 176.300 -0.176 0.000 1.223 586 M CA -0.484 54.711 55.300 -0.176 0.000 0.896 586 M CB 1.765 34.272 32.600 -0.155 0.000 1.684 586 M HN 0.632 nan 8.290 nan 0.000 0.491 587 Y N -0.979 119.183 120.300 -0.230 0.000 2.597 587 Y HA 0.821 5.371 4.550 -0.000 0.000 0.340 587 Y C -1.339 174.503 175.900 -0.096 0.000 1.097 587 Y CA -1.499 56.453 58.100 -0.247 0.000 1.037 587 Y CB 0.970 39.274 38.460 -0.260 0.000 1.305 587 Y HN 0.530 nan 8.280 nan 0.000 0.463 588 V N -0.795 119.110 119.914 -0.015 0.000 2.971 588 V HA 0.574 4.694 4.120 -0.000 0.000 0.309 588 V C -1.454 174.684 176.094 0.074 0.000 1.130 588 V CA -0.894 61.386 62.300 -0.033 0.000 0.964 588 V CB 1.969 33.775 31.823 -0.028 0.000 1.029 588 V HN 0.786 nan 8.190 nan 0.000 0.427 589 D N 3.959 124.405 120.400 0.076 0.000 2.249 589 D HA 0.718 5.358 4.640 -0.000 0.000 0.246 589 D C -0.110 176.206 176.300 0.026 0.000 1.114 589 D CA 0.242 54.282 54.000 0.066 0.000 0.854 589 D CB 1.646 42.507 40.800 0.101 0.000 1.132 589 D HN 0.881 nan 8.370 nan 0.000 0.461 590 I N -1.318 119.248 120.570 -0.007 0.000 2.802 590 I HA 0.577 4.747 4.170 -0.000 0.000 0.298 590 I C -2.963 173.158 176.117 0.006 0.000 1.176 590 I CA -2.635 58.668 61.300 0.005 0.000 1.025 590 I CB 3.032 41.037 38.000 0.008 0.000 1.243 590 I HN -0.015 nan 8.210 nan 0.000 0.424 591 P HA 0.390 nan 4.420 nan 0.000 0.284 591 P C -0.314 177.011 177.300 0.043 0.000 1.253 591 P CA -0.233 62.896 63.100 0.049 0.000 0.800 591 P CB 1.438 33.160 31.700 0.038 0.000 0.961 592 I N 2.118 122.735 120.570 0.079 0.000 2.710 592 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 592 I C 0.557 176.662 176.117 -0.020 0.000 1.181 592 I CA 0.070 61.403 61.300 0.055 0.000 1.430 592 I CB 0.464 38.514 38.000 0.083 0.000 1.367 592 I HN 0.044 nan 8.210 nan 0.000 0.577 593 V N 5.398 125.264 119.914 -0.081 0.000 2.532 593 V HA 0.083 4.203 4.120 -0.000 0.000 0.295 593 V C 0.077 176.083 176.094 -0.147 0.000 1.041 593 V CA -0.720 61.451 62.300 -0.215 0.000 0.926 593 V CB 1.764 33.264 31.823 -0.538 0.000 0.992 593 V HN 0.749 nan 8.190 nan 0.000 0.457 594 D N 2.003 122.319 120.400 -0.139 0.000 2.583 594 D HA -0.113 4.527 4.640 -0.000 0.000 0.232 594 D C 1.309 177.590 176.300 -0.033 0.000 1.128 594 D CA 0.572 54.537 54.000 -0.058 0.000 0.859 594 D CB 0.435 41.202 40.800 -0.055 0.000 1.169 594 D HN 0.693 nan 8.370 nan 0.000 0.481 595 H N 2.798 121.838 119.070 -0.050 0.000 2.357 595 H HA -0.141 4.415 4.556 -0.000 0.000 0.301 595 H C 1.662 176.991 175.328 0.002 0.000 1.082 595 H CA 1.733 57.771 56.048 -0.017 0.000 1.342 595 H CB 0.363 30.126 29.762 0.002 0.000 1.389 595 H HN 0.687 nan 8.280 nan 0.000 0.511 596 Q N 0.896 120.726 119.800 0.049 0.000 2.084 596 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 596 Q C 2.395 178.380 176.000 -0.025 0.000 0.978 596 Q CA 1.741 57.550 55.803 0.010 0.000 0.844 596 Q CB 0.054 28.814 28.738 0.035 0.000 0.898 596 Q HN 0.295 nan 8.270 nan 0.000 0.426 597 K N -0.397 119.980 120.400 -0.038 0.000 2.097 597 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 597 K C 2.145 178.738 176.600 -0.011 0.000 1.050 597 K CA 1.358 57.625 56.287 -0.033 0.000 0.938 597 K CB -0.384 32.069 32.500 -0.077 0.000 0.718 597 K HN 0.329 nan 8.250 nan 0.000 0.442 598 c N 0.359 118.906 118.600 -0.088 0.000 2.457 598 c HA -0.021 4.549 4.570 -0.000 0.000 0.278 598 c C 2.506 176.632 174.090 0.060 0.000 1.309 598 c CA 1.343 57.680 56.329 0.014 0.000 1.735 598 c CB -0.948 41.514 42.510 -0.081 0.000 1.992 598 c HN 0.563 nan 8.230 nan 0.000 0.493 599 T N 0.922 115.435 114.554 -0.069 0.000 2.684 599 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 599 T C 2.053 176.785 174.700 0.053 0.000 1.036 599 T CA 1.934 64.022 62.100 -0.020 0.000 1.148 599 T CB -0.533 68.286 68.868 -0.081 0.000 0.863 599 T HN 0.696 nan 8.240 nan 0.000 0.436 600 A N 1.157 123.991 122.820 0.024 0.000 1.972 600 A HA 0.177 4.497 4.320 -0.000 0.000 0.219 600 A C 2.552 180.129 177.584 -0.011 0.000 1.169 600 A CA 1.725 53.775 52.037 0.022 0.000 0.635 600 A CB -0.892 18.117 19.000 0.016 0.000 0.810 600 A HN 0.513 nan 8.150 nan 0.000 0.446 601 A N -2.050 120.736 122.820 -0.056 0.000 2.067 601 A HA -0.000 4.320 4.320 -0.000 0.000 0.219 601 A C 1.629 178.926 177.584 -0.479 0.000 1.158 601 A CA 1.195 53.073 52.037 -0.264 0.000 0.661 601 A CB -0.548 18.254 19.000 -0.330 0.000 0.801 601 A HN 0.630 nan 8.150 nan 0.000 0.452 602 Y N -0.942 119.321 120.300 -0.062 0.000 2.531 602 Y HA 0.241 4.791 4.550 -0.000 0.000 0.249 602 Y C 0.778 176.713 175.900 0.059 0.000 1.168 602 Y CA -0.294 57.722 58.100 -0.139 0.000 1.226 602 Y CB 0.539 38.881 38.460 -0.197 0.000 1.177 602 Y HN 0.262 nan 8.280 nan 0.000 0.527 603 E N 2.604 122.897 120.200 0.154 0.000 2.122 603 E HA 0.155 4.505 4.350 -0.000 0.000 0.288 603 E C -0.824 175.862 176.600 0.144 0.000 1.260 603 E CA -0.177 56.311 56.400 0.147 0.000 1.344 603 E CB -0.314 29.440 29.700 0.090 0.000 1.337 603 E HN 0.365 nan 8.360 nan 0.000 0.484 604 K N -0.377 120.160 120.400 0.229 0.000 2.639 604 K HA 0.383 4.703 4.320 -0.000 0.000 0.279 604 K C -3.086 173.633 176.600 0.199 0.000 0.976 604 K CA -1.699 54.696 56.287 0.180 0.000 0.861 604 K CB 0.703 33.291 32.500 0.147 0.000 1.436 604 K HN -0.171 nan 8.250 nan 0.000 0.400 605 P HA 0.041 nan 4.420 nan 0.000 0.266 605 P C -1.985 175.207 177.300 -0.179 0.000 1.195 605 P CA -0.763 62.312 63.100 -0.042 0.000 0.768 605 P CB -0.006 31.671 31.700 -0.038 0.000 0.838 606 P HA 0.142 nan 4.420 nan 0.000 0.263 606 P C -0.545 176.576 177.300 -0.298 0.000 1.448 606 P CA -0.251 62.656 63.100 -0.322 0.000 0.983 606 P CB -0.094 31.418 31.700 -0.313 0.000 1.481 607 Y N 2.693 123.034 120.300 0.068 0.000 2.377 607 Y HA 0.269 4.819 4.550 -0.000 0.000 0.330 607 Y C -1.268 174.645 175.900 0.021 0.000 1.108 607 Y CA -2.674 55.462 58.100 0.061 0.000 1.308 607 Y CB -0.404 38.163 38.460 0.178 0.000 1.216 607 Y HN 0.017 nan 8.280 nan 0.000 0.518 608 P HA 0.142 nan 4.420 nan 0.000 0.272 608 P C -0.087 177.253 177.300 0.066 0.000 1.223 608 P CA -0.422 62.703 63.100 0.041 0.000 0.784 608 P CB 0.472 32.155 31.700 -0.028 0.000 0.923 609 R N 1.113 121.641 120.500 0.048 0.000 2.583 609 R HA 0.320 4.660 4.340 -0.000 0.000 0.274 609 R C 1.432 177.758 176.300 0.044 0.000 0.998 609 R CA 0.482 56.614 56.100 0.053 0.000 1.081 609 R CB -1.858 28.463 30.300 0.035 0.000 0.940 609 R HN 0.985 nan 8.270 nan 0.000 0.413 610 G N 1.209 110.047 108.800 0.064 0.000 2.295 610 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 610 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 610 G C 1.082 176.016 174.900 0.056 0.000 1.055 610 G CA 0.733 45.871 45.100 0.063 0.000 0.922 610 G HN 1.039 nan 8.290 nan 0.000 0.503 611 S N -1.631 114.109 115.700 0.068 0.000 2.406 611 S HA 0.111 4.581 4.470 -0.000 0.000 0.228 611 S C 1.351 176.053 174.600 0.170 0.000 1.020 611 S CA 0.990 59.191 58.200 0.002 0.000 0.965 611 S CB 0.333 63.490 63.200 -0.071 0.000 0.798 611 S HN 0.544 nan 8.310 nan 0.000 0.488 612 V N 3.527 123.584 119.914 0.240 0.000 2.406 612 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 612 V C 0.517 176.737 176.094 0.209 0.000 1.043 612 V CA -0.434 62.019 62.300 0.255 0.000 0.915 612 V CB 0.777 32.660 31.823 0.101 0.000 0.988 612 V HN 0.473 nan 8.190 nan 0.000 0.466 613 T N 1.941 116.656 114.554 0.269 0.000 2.905 613 T HA 0.661 5.011 4.350 -0.000 0.000 0.283 613 T C 1.107 175.983 174.700 0.292 0.000 1.031 613 T CA -0.082 62.164 62.100 0.244 0.000 1.002 613 T CB 1.958 70.926 68.868 0.166 0.000 1.200 613 T HN 0.596 nan 8.240 nan 0.000 0.560 614 A N 0.487 123.398 122.820 0.151 0.000 2.172 614 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 614 A C 1.598 179.193 177.584 0.018 0.000 1.154 614 A CA 0.552 52.592 52.037 0.005 0.000 0.701 614 A CB -0.841 18.140 19.000 -0.032 0.000 0.789 614 A HN 0.764 nan 8.150 nan 0.000 0.465 615 N N -0.442 118.319 118.700 0.101 0.000 2.322 615 N HA 0.236 4.976 4.740 -0.000 0.000 0.216 615 N C -0.415 175.234 175.510 0.232 0.000 1.144 615 N CA 0.391 53.526 53.050 0.140 0.000 0.830 615 N CB 0.213 38.814 38.487 0.190 0.000 1.034 615 N HN 0.513 nan 8.380 nan 0.000 0.484 616 M N 0.637 120.376 119.600 0.231 0.000 2.501 616 M HA 0.452 4.932 4.480 -0.000 0.000 0.293 616 M C -0.906 175.549 176.300 0.258 0.000 1.192 616 M CA -0.950 54.510 55.300 0.266 0.000 0.886 616 M CB 2.869 35.651 32.600 0.302 0.000 1.710 616 M HN -0.120 nan 8.290 nan 0.000 0.457 617 L N -0.787 120.580 121.223 0.239 0.000 2.323 617 L HA 0.992 5.332 4.340 -0.000 0.000 0.265 617 L C -1.327 175.680 176.870 0.228 0.000 1.012 617 L CA -0.503 54.471 54.840 0.224 0.000 0.820 617 L CB 2.043 44.193 42.059 0.152 0.000 1.334 617 L HN 0.719 nan 8.230 nan 0.000 0.427 618 c N 1.234 119.934 118.600 0.167 0.000 2.529 618 c HA 1.007 5.577 4.570 -0.000 0.000 0.329 618 c C 0.202 174.357 174.090 0.108 0.000 1.194 618 c CA -0.260 56.158 56.329 0.149 0.000 1.779 618 c CB 1.097 43.630 42.510 0.039 0.000 2.322 618 c HN 1.101 nan 8.230 nan 0.000 0.500 619 A N 1.483 124.414 122.820 0.185 0.000 2.517 619 A HA 0.997 5.317 4.320 -0.000 0.000 0.297 619 A C -0.391 177.304 177.584 0.185 0.000 1.050 619 A CA 0.400 52.495 52.037 0.096 0.000 0.694 619 A CB 1.330 20.280 19.000 -0.083 0.000 1.277 619 A HN 2.186 nan 8.150 nan 0.000 0.400 620 G N -0.249 108.638 108.800 0.143 0.000 2.356 620 G HA2 0.482 4.442 3.960 -0.000 0.000 0.288 620 G HA3 0.482 4.442 3.960 -0.000 0.000 0.288 620 G C -1.635 173.382 174.900 0.196 0.000 1.302 620 G CA -0.619 44.590 45.100 0.182 0.000 0.887 620 G HN 1.025 nan 8.290 nan 0.000 0.521 621 L N 0.286 121.606 121.223 0.160 0.000 2.334 621 L HA 0.484 4.824 4.340 -0.000 0.000 0.270 621 L C 1.481 178.447 176.870 0.159 0.000 1.018 621 L CA -0.980 53.940 54.840 0.134 0.000 0.811 621 L CB 1.697 43.790 42.059 0.058 0.000 1.271 621 L HN 0.690 nan 8.230 nan 0.000 0.443 622 E N 0.561 120.855 120.200 0.157 0.000 2.204 622 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 622 E C 1.832 178.414 176.600 -0.030 0.000 0.990 622 E CA 1.603 58.057 56.400 0.091 0.000 0.821 622 E CB 0.180 29.932 29.700 0.088 0.000 0.750 622 E HN 0.751 nan 8.360 nan 0.000 0.477 623 S N -1.151 114.537 115.700 -0.019 0.000 2.501 623 S HA 0.136 4.606 4.470 -0.000 0.000 0.220 623 S C 1.692 176.240 174.600 -0.086 0.000 0.997 623 S CA 0.786 58.961 58.200 -0.042 0.000 0.919 623 S CB 0.489 63.682 63.200 -0.010 0.000 0.778 623 S HN 0.296 nan 8.310 nan 0.000 0.523 624 G N 0.481 109.214 108.800 -0.112 0.000 2.176 624 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 624 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 624 G C 0.981 175.749 174.900 -0.220 0.000 0.979 624 G CA 0.162 45.141 45.100 -0.202 0.000 0.641 624 G HN 1.037 nan 8.290 nan 0.000 0.530 625 G N -0.281 108.482 108.800 -0.061 0.000 2.479 625 G HA2 0.182 4.142 3.960 -0.000 0.000 0.220 625 G HA3 0.182 4.142 3.960 -0.000 0.000 0.220 625 G C 0.683 175.668 174.900 0.143 0.000 1.115 625 G CA 1.348 46.487 45.100 0.066 0.000 0.757 625 G HN 0.571 nan 8.290 nan 0.000 0.560 626 K N -0.035 120.395 120.400 0.049 0.000 2.482 626 K HA 0.529 4.849 4.320 -0.000 0.000 0.251 626 K C -1.922 174.701 176.600 0.038 0.000 0.936 626 K CA -0.722 55.618 56.287 0.090 0.000 0.791 626 K CB 2.418 34.955 32.500 0.062 0.000 1.213 626 K HN -0.007 nan 8.250 nan 0.000 0.428 627 D N 0.299 120.743 120.400 0.074 0.000 2.694 627 D HA 0.214 4.854 4.640 -0.000 0.000 0.260 627 D C -1.447 174.904 176.300 0.084 0.000 1.250 627 D CA -0.327 53.697 54.000 0.041 0.000 0.763 627 D CB 1.928 42.672 40.800 -0.094 0.000 1.311 627 D HN 0.427 nan 8.370 nan 0.000 0.420 628 S N -0.298 115.444 115.700 0.071 0.000 2.549 628 S HA 0.868 5.338 4.470 -0.000 0.000 0.297 628 S C -0.139 174.468 174.600 0.012 0.000 1.115 628 S CA -0.536 57.696 58.200 0.054 0.000 1.059 628 S CB 1.088 64.335 63.200 0.077 0.000 1.046 628 S HN 0.582 nan 8.310 nan 0.000 0.506 629 c N 0.760 119.381 118.600 0.034 0.000 3.119 629 c HA 0.683 5.253 4.570 -0.000 0.000 0.359 629 c C 0.415 174.532 174.090 0.044 0.000 1.486 629 c CA -1.180 55.170 56.329 0.035 0.000 1.556 629 c CB 0.857 43.411 42.510 0.074 0.000 2.063 629 c HN 1.126 nan 8.230 nan 0.000 0.454 630 R N 0.449 120.979 120.500 0.051 0.000 2.481 630 R HA 0.325 4.665 4.340 -0.000 0.000 0.291 630 R C 1.224 177.580 176.300 0.093 0.000 0.934 630 R CA 2.029 58.174 56.100 0.076 0.000 1.116 630 R CB -0.579 29.761 30.300 0.067 0.000 0.895 630 R HN 1.447 nan 8.270 nan 0.000 0.410 631 G N 3.171 112.040 108.800 0.115 0.000 2.234 631 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 631 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 631 G C 0.470 175.453 174.900 0.139 0.000 0.997 631 G CA 0.230 45.406 45.100 0.127 0.000 0.623 631 G HN 0.689 nan 8.290 nan 0.000 0.514 632 D N 1.165 121.631 120.400 0.110 0.000 2.348 632 D HA 0.197 4.837 4.640 -0.000 0.000 0.211 632 D C 1.285 177.644 176.300 0.098 0.000 0.998 632 D CA 0.694 54.748 54.000 0.089 0.000 0.873 632 D CB 0.082 40.913 40.800 0.052 0.000 0.925 632 D HN 0.355 nan 8.370 nan 0.000 0.524 633 S N -0.216 115.559 115.700 0.126 0.000 2.702 633 S HA 0.211 4.681 4.470 -0.000 0.000 0.314 633 S C 1.573 176.217 174.600 0.074 0.000 1.244 633 S CA 0.923 59.212 58.200 0.149 0.000 1.058 633 S CB 0.581 63.912 63.200 0.217 0.000 0.783 633 S HN 0.505 nan 8.310 nan 0.000 0.503 634 G N 2.575 111.418 108.800 0.073 0.000 2.241 634 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.244 634 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.244 634 G C 0.432 175.395 174.900 0.105 0.000 0.998 634 G CA -0.100 45.036 45.100 0.059 0.000 0.621 634 G HN 1.179 nan 8.290 nan 0.000 0.519 635 G N 0.548 109.414 108.800 0.111 0.000 2.554 635 G HA2 0.590 4.550 3.960 -0.000 0.000 0.238 635 G HA3 0.590 4.550 3.960 -0.000 0.000 0.238 635 G C 0.515 175.499 174.900 0.140 0.000 1.259 635 G CA 0.809 45.976 45.100 0.113 0.000 0.843 635 G HN 1.615 nan 8.290 nan 0.000 0.582 636 A N 1.343 124.247 122.820 0.141 0.000 2.362 636 A HA 0.479 4.799 4.320 -0.000 0.000 0.276 636 A C 0.009 177.642 177.584 0.083 0.000 1.153 636 A CA -0.474 51.633 52.037 0.117 0.000 0.813 636 A CB 0.719 19.749 19.000 0.051 0.000 1.081 636 A HN 0.857 nan 8.150 nan 0.000 0.507 637 L N 5.255 126.521 121.223 0.071 0.000 2.283 637 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 637 L C 0.085 176.877 176.870 -0.129 0.000 1.073 637 L CA 0.070 54.857 54.840 -0.088 0.000 0.822 637 L CB 0.636 42.557 42.059 -0.230 0.000 1.186 637 L HN 0.596 nan 8.230 nan 0.000 0.436 638 V N 1.969 121.751 119.914 -0.221 0.000 2.713 638 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 638 V C -0.406 175.451 176.094 -0.395 0.000 1.052 638 V CA -0.658 61.537 62.300 -0.174 0.000 0.967 638 V CB 1.488 33.302 31.823 -0.015 0.000 1.019 638 V HN 0.539 nan 8.190 nan 0.000 0.459 639 F N 2.110 121.855 119.950 -0.341 0.000 2.588 639 F HA 0.703 5.230 4.527 -0.000 0.000 0.314 639 F C -0.465 174.898 175.800 -0.728 0.000 1.069 639 F CA -0.959 56.760 58.000 -0.467 0.000 0.931 639 F CB 2.050 40.617 39.000 -0.720 0.000 1.260 639 F HN 0.554 nan 8.300 nan 0.000 0.465 640 L N 2.712 123.493 121.223 -0.737 0.000 2.257 640 L HA 0.392 4.732 4.340 -0.000 0.000 0.290 640 L C -0.258 176.114 176.870 -0.831 0.000 1.044 640 L CA -0.252 53.919 54.840 -1.116 0.000 0.810 640 L CB 0.355 41.502 42.059 -1.520 0.000 1.193 640 L HN 0.477 nan 8.230 nan 0.000 0.425 641 D N 2.587 122.591 120.400 -0.661 0.000 2.348 641 D HA -0.002 4.638 4.640 -0.000 0.000 0.259 641 D C 1.055 176.910 176.300 -0.742 0.000 1.296 641 D CA 0.513 53.906 54.000 -1.011 0.000 0.931 641 D CB 1.034 41.638 40.800 -0.326 0.000 1.067 641 D HN 0.721 nan 8.370 nan 0.000 0.503 642 S N 2.998 118.220 115.700 -0.796 0.000 2.507 642 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 642 S C 1.244 175.775 174.600 -0.116 0.000 0.988 642 S CA 0.381 58.398 58.200 -0.306 0.000 0.944 642 S CB 0.205 63.332 63.200 -0.121 0.000 0.762 642 S HN 0.417 nan 8.310 nan 0.000 0.526 643 E N 1.695 121.869 120.200 -0.044 0.000 2.127 643 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 643 E C 2.345 178.934 176.600 -0.018 0.000 0.964 643 E CA 1.659 58.075 56.400 0.027 0.000 0.832 643 E CB -0.609 29.163 29.700 0.119 0.000 0.790 643 E HN 0.842 nan 8.360 nan 0.000 0.465 644 T N -1.590 112.936 114.554 -0.045 0.000 3.054 644 T HA 0.038 4.388 4.350 -0.000 0.000 0.259 644 T C 0.518 175.177 174.700 -0.068 0.000 1.092 644 T CA 0.434 62.508 62.100 -0.043 0.000 1.121 644 T CB 0.004 68.852 68.868 -0.033 0.000 0.912 644 T HN 0.140 nan 8.240 nan 0.000 0.489 645 E N 0.615 120.738 120.200 -0.130 0.000 2.553 645 E HA -0.138 4.212 4.350 -0.000 0.000 0.264 645 E C -0.757 175.765 176.600 -0.130 0.000 1.068 645 E CA 0.025 56.333 56.400 -0.154 0.000 0.774 645 E CB -0.621 29.029 29.700 -0.084 0.000 1.349 645 E HN 0.418 nan 8.360 nan 0.000 0.404 646 R N -0.367 120.045 120.500 -0.146 0.000 2.686 646 R HA 0.374 4.714 4.340 -0.000 0.000 0.286 646 R C -0.466 175.780 176.300 -0.089 0.000 0.969 646 R CA -0.627 55.450 56.100 -0.038 0.000 0.898 646 R CB 0.605 30.919 30.300 0.022 0.000 1.183 646 R HN -0.013 nan 8.270 nan 0.000 0.456 647 W N 3.083 124.365 121.300 -0.030 0.000 2.237 647 W HA 0.361 5.021 4.660 -0.000 0.000 0.335 647 W C 0.481 176.929 176.519 -0.118 0.000 1.230 647 W CA 0.029 57.301 57.345 -0.123 0.000 1.253 647 W CB 0.444 29.817 29.460 -0.146 0.000 1.129 647 W HN 0.468 nan 8.180 nan 0.000 0.590 648 F N 0.559 120.537 119.950 0.047 0.000 2.643 648 F HA 0.694 5.221 4.527 -0.000 0.000 0.314 648 F C -1.353 174.458 175.800 0.018 0.000 1.096 648 F CA -1.980 55.997 58.000 -0.038 0.000 0.953 648 F CB 0.507 39.498 39.000 -0.015 0.000 1.345 648 F HN 0.082 nan 8.300 nan 0.000 0.468 649 V N 2.621 122.634 119.914 0.166 0.000 2.385 649 V HA 0.590 4.710 4.120 -0.000 0.000 0.269 649 V C 0.517 176.815 176.094 0.339 0.000 1.043 649 V CA 0.590 62.961 62.300 0.119 0.000 0.906 649 V CB 0.550 32.397 31.823 0.039 0.000 0.995 649 V HN 1.139 nan 8.190 nan 0.000 0.467 650 G N 4.622 113.636 108.800 0.357 0.000 2.762 650 G HA2 0.533 4.493 3.960 -0.000 0.000 0.209 650 G HA3 0.533 4.493 3.960 -0.000 0.000 0.209 650 G C 0.468 175.546 174.900 0.296 0.000 1.134 650 G CA 0.453 45.774 45.100 0.368 0.000 0.781 650 G HN 1.164 nan 8.290 nan 0.000 0.528 651 G N -0.582 108.393 108.800 0.291 0.000 2.672 651 G HA2 0.579 4.539 3.960 -0.000 0.000 0.292 651 G HA3 0.579 4.539 3.960 -0.000 0.000 0.292 651 G C -1.712 173.347 174.900 0.265 0.000 1.375 651 G CA -0.747 44.515 45.100 0.269 0.000 0.890 651 G HN 0.090 nan 8.290 nan 0.000 0.476 652 I N 0.713 121.468 120.570 0.308 0.000 2.465 652 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 652 I C 0.039 176.323 176.117 0.280 0.000 1.014 652 I CA -1.070 60.383 61.300 0.255 0.000 1.093 652 I CB 2.408 40.507 38.000 0.165 0.000 1.267 652 I HN 0.138 nan 8.210 nan 0.000 0.431 653 V N 5.373 125.424 119.914 0.229 0.000 2.452 653 V HA -0.053 4.067 4.120 -0.000 0.000 0.286 653 V C 0.891 176.989 176.094 0.008 0.000 0.995 653 V CA 0.849 63.153 62.300 0.005 0.000 1.116 653 V CB 0.512 32.365 31.823 0.051 0.000 0.954 653 V HN 0.981 nan 8.190 nan 0.000 0.473 654 S N 5.555 121.153 115.700 -0.170 0.000 3.066 654 S HA 0.324 4.794 4.470 -0.000 0.000 0.235 654 S C 0.071 174.470 174.600 -0.334 0.000 0.995 654 S CA 0.069 58.257 58.200 -0.019 0.000 0.835 654 S CB 0.550 63.817 63.200 0.111 0.000 0.814 654 S HN 0.872 nan 8.310 nan 0.000 0.594 655 W N -0.109 120.757 121.300 -0.723 0.000 2.923 655 W HA 0.631 5.292 4.660 0.000 0.000 0.373 655 W C -0.386 175.791 176.519 -0.570 0.000 1.205 655 W CA -0.400 56.424 57.345 -0.869 0.000 1.180 655 W CB 0.259 28.786 29.460 -1.555 0.000 1.477 655 W HN 0.592 nan 8.180 nan 0.000 0.581 656 G N 0.552 109.144 108.800 -0.347 0.000 2.341 656 G HA2 0.452 4.412 3.960 -0.000 0.000 0.299 656 G HA3 0.452 4.412 3.960 -0.000 0.000 0.299 656 G C -1.011 173.928 174.900 0.064 0.000 1.274 656 G CA -0.101 44.757 45.100 -0.403 0.000 0.853 656 G HN 1.093 nan 8.290 nan 0.000 0.493 657 S N -0.636 115.176 115.700 0.187 0.000 2.593 657 S HA 0.277 4.747 4.470 -0.000 0.000 0.269 657 S C 1.727 176.429 174.600 0.169 0.000 1.334 657 S CA 0.541 58.938 58.200 0.328 0.000 1.015 657 S CB 1.171 64.533 63.200 0.269 0.000 0.912 657 S HN 0.813 nan 8.310 nan 0.000 0.541 658 M N 1.494 121.197 119.600 0.171 0.000 2.108 658 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 658 M C -0.008 176.319 176.300 0.045 0.000 1.066 658 M CA 1.380 56.734 55.300 0.090 0.000 1.107 658 M CB -0.375 32.266 32.600 0.068 0.000 1.356 658 M HN 0.653 nan 8.290 nan 0.000 0.406 659 N N 0.682 119.400 118.700 0.031 0.000 2.458 659 N HA 0.093 4.833 4.740 -0.000 0.000 0.270 659 N C -1.032 174.458 175.510 -0.034 0.000 1.102 659 N CA -0.076 52.973 53.050 -0.001 0.000 0.967 659 N CB 0.959 39.439 38.487 -0.011 0.000 1.078 659 N HN 0.296 nan 8.380 nan 0.000 0.471 660 c N 1.474 120.058 118.600 -0.026 0.000 2.601 660 c HA 0.425 4.995 4.570 -0.000 0.000 0.409 660 c C 1.571 175.468 174.090 -0.323 0.000 1.293 660 c CA 0.816 57.098 56.329 -0.077 0.000 2.101 660 c CB -0.986 41.559 42.510 0.058 0.000 2.639 660 c HN 0.973 nan 8.230 nan 0.000 0.592 661 G N 4.389 112.867 108.800 -0.537 0.000 2.176 661 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 661 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 661 G C -0.047 174.534 174.900 -0.532 0.000 1.024 661 G CA 0.594 45.127 45.100 -0.945 0.000 0.755 661 G HN 0.955 nan 8.290 nan 0.000 0.507 662 E N 0.430 120.441 120.200 -0.315 0.000 2.316 662 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 662 E C 1.063 177.517 176.600 -0.244 0.000 1.029 662 E CA -0.055 56.214 56.400 -0.219 0.000 0.871 662 E CB 0.481 30.090 29.700 -0.151 0.000 1.022 662 E HN 0.750 nan 8.360 nan 0.000 0.418 663 A N 3.234 125.934 122.820 -0.200 0.000 2.546 663 A HA 0.354 4.674 4.320 -0.000 0.000 0.243 663 A C 1.218 178.633 177.584 -0.283 0.000 1.063 663 A CA 0.666 52.581 52.037 -0.203 0.000 0.757 663 A CB -0.264 18.658 19.000 -0.129 0.000 0.991 663 A HN 0.995 nan 8.150 nan 0.000 0.503 664 G N 1.159 109.716 108.800 -0.404 0.000 2.189 664 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.267 664 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.267 664 G C 0.089 174.447 174.900 -0.903 0.000 0.975 664 G CA 0.566 45.311 45.100 -0.592 0.000 0.644 664 G HN 0.888 nan 8.290 nan 0.000 0.537 665 Q N 0.303 119.635 119.800 -0.780 0.000 2.571 665 Q HA 0.425 4.765 4.340 -0.000 0.000 0.243 665 Q C -0.299 175.415 176.000 -0.477 0.000 1.055 665 Q CA -0.560 54.828 55.803 -0.690 0.000 0.815 665 Q CB 0.326 28.835 28.738 -0.383 0.000 1.151 665 Q HN 0.557 nan 8.270 nan 0.000 0.519 666 Y N -0.199 120.037 120.300 -0.107 0.000 2.480 666 Y HA 0.261 4.811 4.550 -0.000 0.000 0.338 666 Y C 1.662 177.527 175.900 -0.060 0.000 1.220 666 Y CA -0.162 57.914 58.100 -0.040 0.000 1.430 666 Y CB 0.448 38.897 38.460 -0.019 0.000 1.311 666 Y HN 0.484 nan 8.280 nan 0.000 0.575 667 G N 1.103 109.950 108.800 0.079 0.000 2.432 667 G HA2 0.366 4.326 3.960 -0.000 0.000 0.239 667 G HA3 0.366 4.326 3.960 -0.000 0.000 0.239 667 G C -0.954 173.807 174.900 -0.231 0.000 1.291 667 G CA -0.503 44.512 45.100 -0.142 0.000 0.863 667 G HN 0.475 nan 8.290 nan 0.000 0.560 668 V N 2.647 122.111 119.914 -0.751 0.000 2.448 668 V HA 0.436 4.556 4.120 -0.000 0.000 0.295 668 V C -0.988 174.725 176.094 -0.636 0.000 1.025 668 V CA -0.747 61.130 62.300 -0.706 0.000 0.859 668 V CB 0.965 31.878 31.823 -1.517 0.000 0.988 668 V HN 0.622 nan 8.190 nan 0.000 0.431 669 Y N 0.842 121.072 120.300 -0.116 0.000 2.446 669 Y HA 0.490 5.040 4.550 0.000 0.000 0.345 669 Y C 0.889 176.847 175.900 0.097 0.000 0.984 669 Y CA -0.980 57.127 58.100 0.012 0.000 1.058 669 Y CB 1.695 40.190 38.460 0.058 0.000 1.220 669 Y HN 0.551 nan 8.280 nan 0.000 0.455 670 T N 2.996 117.703 114.554 0.255 0.000 2.902 670 T HA 0.005 4.355 4.350 -0.000 0.000 0.301 670 T C 0.177 175.038 174.700 0.268 0.000 1.012 670 T CA -0.253 61.987 62.100 0.233 0.000 1.151 670 T CB 0.064 69.007 68.868 0.126 0.000 0.946 670 T HN 0.382 nan 8.240 nan 0.000 0.542 671 K N 4.118 124.692 120.400 0.291 0.000 2.171 671 K HA 0.176 4.496 4.320 -0.000 0.000 0.274 671 K C 1.101 177.886 176.600 0.307 0.000 1.110 671 K CA -0.331 56.103 56.287 0.246 0.000 0.952 671 K CB -0.038 32.559 32.500 0.162 0.000 1.309 671 K HN 0.394 nan 8.250 nan 0.000 0.414 672 V N 4.966 125.047 119.914 0.280 0.000 2.392 672 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 672 V C 1.997 178.253 176.094 0.269 0.000 1.059 672 V CA 1.774 64.258 62.300 0.306 0.000 1.051 672 V CB -0.424 31.546 31.823 0.244 0.000 0.658 672 V HN 0.794 nan 8.190 nan 0.000 0.455 673 I N 0.475 121.142 120.570 0.161 0.000 2.454 673 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 673 I C 2.052 178.184 176.117 0.026 0.000 1.156 673 I CA 1.318 62.665 61.300 0.078 0.000 1.433 673 I CB -0.166 37.846 38.000 0.021 0.000 1.082 673 I HN 0.362 nan 8.210 nan 0.000 0.432 674 N N -0.073 118.609 118.700 -0.029 0.000 2.453 674 N HA -0.154 4.586 4.740 -0.000 0.000 0.183 674 N C 0.601 175.872 175.510 -0.398 0.000 1.041 674 N CA 1.221 54.111 53.050 -0.266 0.000 0.900 674 N CB -0.172 38.038 38.487 -0.461 0.000 0.961 674 N HN 0.506 nan 8.380 nan 0.000 0.443 675 Y N -0.678 119.682 120.300 0.099 0.000 2.584 675 Y HA 0.296 4.846 4.550 -0.000 0.000 0.254 675 Y C 1.482 177.528 175.900 0.244 0.000 1.177 675 Y CA -0.541 57.670 58.100 0.185 0.000 1.216 675 Y CB 0.377 38.933 38.460 0.160 0.000 1.172 675 Y HN -0.071 nan 8.280 nan 0.000 0.529 676 I N 1.397 122.106 120.570 0.230 0.000 2.163 676 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 676 I C -0.485 175.722 176.117 0.150 0.000 1.085 676 I CA 1.441 62.840 61.300 0.166 0.000 1.347 676 I CB -1.937 36.112 38.000 0.082 0.000 1.044 676 I HN 0.138 nan 8.210 nan 0.000 0.408 677 P HA -0.202 nan 4.420 nan 0.000 0.215 677 P C 1.713 179.114 177.300 0.168 0.000 1.153 677 P CA 1.416 64.587 63.100 0.119 0.000 0.853 677 P CB -0.234 31.531 31.700 0.108 0.000 0.788 678 W N 0.450 121.810 121.300 0.100 0.000 2.355 678 W HA -0.164 4.496 4.660 0.000 0.000 0.309 678 W C 2.026 178.571 176.519 0.043 0.000 1.206 678 W CA 1.424 58.839 57.345 0.117 0.000 1.284 678 W CB -0.913 28.723 29.460 0.292 0.000 1.145 678 W HN -0.214 nan 8.180 nan 0.000 0.502 679 I N 0.669 121.373 120.570 0.225 0.000 2.163 679 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 679 I C 2.308 178.276 176.117 -0.248 0.000 1.085 679 I CA 2.061 63.321 61.300 -0.066 0.000 1.347 679 I CB -0.672 37.407 38.000 0.132 0.000 1.044 679 I HN 0.065 nan 8.210 nan 0.000 0.408 680 E N 0.347 120.479 120.200 -0.114 0.000 2.106 680 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 680 E C 1.878 178.357 176.600 -0.202 0.000 0.984 680 E CA 1.222 57.538 56.400 -0.140 0.000 0.806 680 E CB -0.369 29.301 29.700 -0.051 0.000 0.750 680 E HN 0.540 nan 8.360 nan 0.000 0.458 681 N N 0.906 119.490 118.700 -0.194 0.000 2.069 681 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 681 N C 1.955 177.283 175.510 -0.304 0.000 1.031 681 N CA 0.994 53.917 53.050 -0.211 0.000 0.852 681 N CB 0.010 38.396 38.487 -0.168 0.000 1.018 681 N HN 0.074 nan 8.380 nan 0.000 0.423 682 I N 0.718 120.983 120.570 -0.507 0.000 2.233 682 I HA -0.197 3.973 4.170 -0.000 0.000 0.243 682 I C 2.140 177.952 176.117 -0.509 0.000 1.093 682 I CA 0.750 61.702 61.300 -0.581 0.000 1.380 682 I CB -0.121 37.214 38.000 -1.107 0.000 1.067 682 I HN 0.216 nan 8.210 nan 0.000 0.413 683 I N 0.495 120.614 120.570 -0.752 0.000 2.286 683 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 683 I C 2.688 178.595 176.117 -0.350 0.000 1.115 683 I CA 1.702 62.494 61.300 -0.847 0.000 1.392 683 I CB -0.309 37.093 38.000 -0.996 0.000 1.065 683 I HN 0.331 nan 8.210 nan 0.000 0.418 684 S N -0.621 114.910 115.700 -0.281 0.000 2.436 684 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 684 S C 1.611 176.113 174.600 -0.163 0.000 1.014 684 S CA 1.152 59.241 58.200 -0.184 0.000 0.950 684 S CB -0.145 62.961 63.200 -0.157 0.000 0.784 684 S HN 0.356 nan 8.310 nan 0.000 0.504 685 D N -0.278 119.996 120.400 -0.210 0.000 2.354 685 D HA 0.328 4.968 4.640 -0.000 0.000 0.209 685 D C -0.251 175.692 176.300 -0.595 0.000 1.015 685 D CA 0.170 53.935 54.000 -0.391 0.000 0.867 685 D CB 0.200 40.708 40.800 -0.485 0.000 0.933 685 D HN 0.401 nan 8.370 nan 0.000 0.520 686 F N 0.000 119.954 119.950 0.007 0.000 2.286 686 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 686 F CA 0.000 58.084 58.000 0.141 0.000 1.383 686 F CB 0.000 39.147 39.000 0.246 0.000 1.145 686 F HN 0.000 nan 8.300 nan 0.000 0.574