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 3m9g_1_A DATA FIRST_RESID 376 DATA SEQUENCE YEETPDVIGK SVKEAEQIFN KNNLKLGKIS RSYSDKYPEN EIIKTTPNTG DATA SEQUENCE ERVERGDSVD VVISKGPEKV KMPNVIGLPK EEALQKLKSL GLKDVTIEKV DATA SEQUENCE YNNQAPKGYI ANQSVTANTE IAIHDSNIKL YESLGIKQVY VEDFEHKSFS DATA SEQUENCE KAKKALEEKG FKVESKEEYS DDIDEGDVIS QSPKGKSVDE GSTISFVVSK DATA SEQUENCE G 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 376 Y HA 0.000 nan 4.550 nan 0.000 0.201 376 Y C 0.000 175.899 175.900 -0.002 0.000 1.272 376 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 376 Y CB 0.000 38.455 38.460 -0.008 0.000 1.050 377 E N 1.042 121.254 120.200 0.020 0.000 3.194 377 E HA 0.061 4.421 4.350 0.016 0.000 0.312 377 E C -1.147 175.464 176.600 0.017 0.000 1.159 377 E CA -0.278 56.113 56.400 -0.016 0.000 0.913 377 E CB 0.410 30.101 29.700 -0.016 0.000 1.131 377 E HN 0.299 nan 8.360 nan 0.000 0.487 378 E N 1.950 122.156 120.200 0.010 0.000 2.502 378 E HA 0.087 4.447 4.350 0.016 0.000 0.261 378 E C -0.492 176.130 176.600 0.036 0.000 0.974 378 E CA 0.277 56.690 56.400 0.022 0.000 0.936 378 E CB 0.186 29.897 29.700 0.019 0.000 0.926 378 E HN 0.341 nan 8.360 nan 0.000 0.459 379 T N 3.530 118.110 114.554 0.043 0.000 2.799 379 T HA 0.194 4.554 4.350 0.016 0.000 0.296 379 T C -1.975 172.782 174.700 0.095 0.000 0.947 379 T CA -1.548 60.594 62.100 0.070 0.000 1.141 379 T CB 0.454 69.361 68.868 0.065 0.000 0.891 379 T HN 0.429 nan 8.240 nan 0.000 0.533 380 P HA 0.051 nan 4.420 nan 0.000 0.271 380 P C -0.389 176.964 177.300 0.089 0.000 1.233 380 P CA -0.218 62.941 63.100 0.098 0.000 0.795 380 P CB 0.574 32.344 31.700 0.117 0.000 0.936 381 D N 0.110 120.528 120.400 0.030 0.000 2.274 381 D HA 0.188 4.838 4.640 0.016 0.000 0.239 381 D C 0.580 176.850 176.300 -0.050 0.000 1.104 381 D CA -0.442 53.562 54.000 0.007 0.000 0.840 381 D CB 0.814 41.614 40.800 -0.000 0.000 1.100 381 D HN 0.119 nan 8.370 nan 0.000 0.477 382 V N 1.825 121.698 119.914 -0.068 0.000 3.346 382 V HA 0.286 4.415 4.120 0.016 0.000 0.309 382 V C 0.720 176.740 176.094 -0.123 0.000 1.457 382 V CA -0.510 61.703 62.300 -0.145 0.000 1.069 382 V CB -0.068 31.580 31.823 -0.292 0.000 0.944 382 V HN 0.368 nan 8.190 nan 0.000 0.449 383 I N 3.466 123.979 120.570 -0.096 0.000 2.742 383 I HA 0.354 4.533 4.170 0.016 0.000 0.287 383 I C 1.566 177.590 176.117 -0.155 0.000 1.186 383 I CA 2.002 63.208 61.300 -0.157 0.000 1.417 383 I CB -0.493 37.444 38.000 -0.106 0.000 1.377 383 I HN 0.643 nan 8.210 nan 0.000 0.556 384 G N 5.378 114.025 108.800 -0.254 0.000 2.141 384 G HA2 -0.236 3.733 3.960 0.016 0.000 0.242 384 G HA3 -0.236 3.733 3.960 0.016 0.000 0.242 384 G C 0.329 175.194 174.900 -0.059 0.000 0.982 384 G CA -0.221 44.816 45.100 -0.104 0.000 0.662 384 G HN 0.567 nan 8.290 nan 0.000 0.527 385 K N 0.353 120.693 120.400 -0.099 0.000 2.295 385 K HA 0.672 5.002 4.320 0.016 0.000 0.239 385 K C 0.898 177.448 176.600 -0.085 0.000 0.991 385 K CA -0.097 56.140 56.287 -0.085 0.000 0.845 385 K CB 1.393 33.826 32.500 -0.111 0.000 1.197 385 K HN 0.351 nan 8.250 nan 0.000 0.441 386 S N -0.383 115.276 115.700 -0.069 0.000 2.584 386 S HA -0.007 4.473 4.470 0.016 0.000 0.270 386 S C 1.537 176.092 174.600 -0.076 0.000 1.346 386 S CA -0.499 57.666 58.200 -0.058 0.000 1.018 386 S CB 0.754 63.928 63.200 -0.043 0.000 0.899 386 S HN 0.481 nan 8.310 nan 0.000 0.542 387 V N -0.635 119.247 119.914 -0.053 0.000 2.332 387 V HA -0.148 3.982 4.120 0.016 0.000 0.248 387 V C 2.508 178.567 176.094 -0.058 0.000 1.055 387 V CA 1.812 64.083 62.300 -0.048 0.000 1.038 387 V CB -1.160 30.655 31.823 -0.012 0.000 0.651 387 V HN 0.905 nan 8.190 nan 0.000 0.450 388 K N 0.977 121.350 120.400 -0.044 0.000 2.009 388 K HA -0.270 4.060 4.320 0.016 0.000 0.210 388 K C 2.348 178.910 176.600 -0.063 0.000 1.049 388 K CA 2.439 58.703 56.287 -0.039 0.000 0.929 388 K CB -0.333 32.152 32.500 -0.026 0.000 0.714 388 K HN 0.760 nan 8.250 nan 0.000 0.440 389 E N -0.139 120.014 120.200 -0.078 0.000 2.153 389 E HA -0.138 4.222 4.350 0.016 0.000 0.194 389 E C 1.664 178.157 176.600 -0.179 0.000 0.988 389 E CA 1.123 57.462 56.400 -0.102 0.000 0.811 389 E CB -0.078 29.569 29.700 -0.089 0.000 0.746 389 E HN 0.344 nan 8.360 nan 0.000 0.466 390 A N 0.899 123.579 122.820 -0.234 0.000 1.873 390 A HA -0.216 4.114 4.320 0.016 0.000 0.215 390 A C 2.083 179.325 177.584 -0.570 0.000 1.186 390 A CA 1.572 53.319 52.037 -0.483 0.000 0.616 390 A CB -0.568 18.151 19.000 -0.469 0.000 0.823 390 A HN 0.371 nan 8.150 nan 0.000 0.442 391 E N -0.385 119.699 120.200 -0.194 0.000 2.038 391 E HA -0.274 4.086 4.350 0.016 0.000 0.195 391 E C 2.287 178.890 176.600 0.006 0.000 1.000 391 E CA 1.644 58.064 56.400 0.033 0.000 0.803 391 E CB -0.187 29.552 29.700 0.065 0.000 0.750 391 E HN 0.746 nan 8.360 nan 0.000 0.448 392 Q N -0.072 119.699 119.800 -0.048 0.000 2.152 392 Q HA -0.190 4.160 4.340 0.016 0.000 0.206 392 Q C 2.205 178.182 176.000 -0.038 0.000 0.985 392 Q CA 1.322 57.106 55.803 -0.031 0.000 0.863 392 Q CB -0.110 28.603 28.738 -0.042 0.000 0.904 392 Q HN 0.433 nan 8.270 nan 0.000 0.422 393 I N -0.725 119.772 120.570 -0.123 0.000 2.500 393 I HA -0.151 4.029 4.170 0.016 0.000 0.252 393 I C 1.606 177.743 176.117 0.034 0.000 1.142 393 I CA 0.542 61.784 61.300 -0.097 0.000 1.451 393 I CB -0.254 37.636 38.000 -0.183 0.000 1.093 393 I HN 0.099 nan 8.210 nan 0.000 0.430 394 F N 1.893 121.837 119.950 -0.010 0.000 2.084 394 F HA -0.144 4.393 4.527 0.016 0.000 0.296 394 F C 2.341 178.137 175.800 -0.005 0.000 1.111 394 F CA 1.150 59.146 58.000 -0.008 0.000 1.224 394 F CB -1.486 37.509 39.000 -0.008 0.000 0.991 394 F HN 0.127 nan 8.300 nan 0.000 0.471 395 N N 0.185 119.013 118.700 0.214 0.000 2.043 395 N HA -0.267 4.483 4.740 0.016 0.000 0.193 395 N C 1.669 177.224 175.510 0.075 0.000 1.037 395 N CA 1.299 54.416 53.050 0.110 0.000 0.851 395 N CB -0.323 38.211 38.487 0.077 0.000 1.027 395 N HN 0.067 nan 8.380 nan 0.000 0.422 396 K N 1.128 121.565 120.400 0.061 0.000 2.589 396 K HA -0.069 4.260 4.320 0.016 0.000 0.195 396 K C 0.309 176.936 176.600 0.045 0.000 1.042 396 K CA 1.027 57.338 56.287 0.039 0.000 0.940 396 K CB 0.037 32.551 32.500 0.023 0.000 0.776 396 K HN 0.221 nan 8.250 nan 0.000 0.487 397 N N -0.270 118.471 118.700 0.067 0.000 2.184 397 N HA 0.069 4.819 4.740 0.016 0.000 0.234 397 N C -0.702 174.834 175.510 0.044 0.000 1.282 397 N CA 0.150 53.234 53.050 0.057 0.000 0.877 397 N CB 0.837 39.376 38.487 0.087 0.000 1.184 397 N HN 0.169 nan 8.380 nan 0.000 0.510 398 N N -0.341 118.385 118.700 0.043 0.000 2.920 398 N HA -0.144 4.606 4.740 0.016 0.000 0.199 398 N C -0.317 175.205 175.510 0.020 0.000 0.997 398 N CA 0.668 53.736 53.050 0.030 0.000 1.034 398 N CB -0.883 37.617 38.487 0.023 0.000 0.977 398 N HN 0.124 nan 8.380 nan 0.000 0.579 399 L N 2.404 123.637 121.223 0.016 0.000 2.439 399 L HA 0.236 4.585 4.340 0.016 0.000 0.269 399 L C 0.796 177.643 176.870 -0.040 0.000 1.179 399 L CA 0.463 55.270 54.840 -0.055 0.000 0.828 399 L CB 0.245 42.212 42.059 -0.152 0.000 1.106 399 L HN 0.179 nan 8.230 nan 0.000 0.467 400 K N 2.461 122.808 120.400 -0.089 0.000 2.207 400 K HA 0.637 4.966 4.320 0.016 0.000 0.255 400 K C -0.302 176.212 176.600 -0.142 0.000 0.941 400 K CA -0.767 55.495 56.287 -0.042 0.000 0.825 400 K CB 1.432 33.924 32.500 -0.013 0.000 1.119 400 K HN 0.507 nan 8.250 nan 0.000 0.430 401 L N -0.056 121.160 121.223 -0.012 0.000 2.474 401 L HA 0.702 5.052 4.340 0.016 0.000 0.259 401 L C -0.082 176.763 176.870 -0.041 0.000 1.232 401 L CA 0.190 55.007 54.840 -0.039 0.000 0.821 401 L CB 0.538 42.783 42.059 0.311 0.000 1.108 401 L HN 0.823 nan 8.230 nan 0.000 0.495 402 G N 1.183 109.957 108.800 -0.043 0.000 2.717 402 G HA2 0.425 4.395 3.960 0.016 0.000 0.300 402 G HA3 0.425 4.395 3.960 0.016 0.000 0.300 402 G C -1.537 173.354 174.900 -0.015 0.000 1.424 402 G CA -0.600 44.489 45.100 -0.018 0.000 1.033 402 G HN 0.708 nan 8.290 nan 0.000 0.577 403 K N 0.840 121.239 120.400 -0.001 0.000 3.896 403 K HA -0.116 4.213 4.320 0.016 0.000 0.955 403 K C -0.455 176.147 176.600 0.004 0.000 1.356 403 K CA 0.023 56.308 56.287 -0.004 0.000 1.298 403 K CB -1.103 31.389 32.500 -0.014 0.000 2.979 403 K HN 1.435 nan 8.250 nan 0.000 0.197 404 I N 1.377 121.949 120.570 0.004 0.000 2.371 404 I HA 0.464 4.643 4.170 0.016 0.000 0.282 404 I C 0.513 176.624 176.117 -0.010 0.000 1.031 404 I CA -0.460 60.843 61.300 0.004 0.000 1.180 404 I CB 0.811 38.816 38.000 0.008 0.000 1.336 404 I HN 0.379 nan 8.210 nan 0.000 0.467 405 S N 7.254 122.945 115.700 -0.015 0.000 2.767 405 S HA 0.851 5.331 4.470 0.016 0.000 0.300 405 S C -0.027 174.550 174.600 -0.039 0.000 1.123 405 S CA -1.024 57.160 58.200 -0.028 0.000 0.992 405 S CB 2.355 65.539 63.200 -0.027 0.000 1.138 405 S HN 0.710 nan 8.310 nan 0.000 0.550 406 R N -0.351 120.113 120.500 -0.059 0.000 2.808 406 R HA 0.848 5.198 4.340 0.016 0.000 0.272 406 R C -1.175 175.055 176.300 -0.117 0.000 0.995 406 R CA -0.787 55.264 56.100 -0.081 0.000 0.917 406 R CB 1.817 32.062 30.300 -0.092 0.000 1.217 406 R HN 0.689 nan 8.270 nan 0.000 0.471 407 S N -0.229 115.396 115.700 -0.126 0.000 2.643 407 S HA 0.449 4.928 4.470 0.016 0.000 0.270 407 S C -1.674 172.845 174.600 -0.135 0.000 1.166 407 S CA -0.674 57.426 58.200 -0.168 0.000 0.815 407 S CB 0.899 64.064 63.200 -0.058 0.000 1.139 407 S HN 0.397 nan 8.310 nan 0.000 0.472 408 Y N 1.560 121.877 120.300 0.029 0.000 2.319 408 Y HA 0.600 5.160 4.550 0.017 0.000 0.328 408 Y C 0.774 176.700 175.900 0.043 0.000 1.133 408 Y CA -0.406 57.712 58.100 0.031 0.000 1.265 408 Y CB 1.164 39.639 38.460 0.025 0.000 1.218 408 Y HN 0.439 nan 8.280 nan 0.000 0.508 409 S N 2.156 117.990 115.700 0.224 0.000 2.672 409 S HA 0.256 4.736 4.470 0.016 0.000 0.291 409 S C 0.160 174.810 174.600 0.083 0.000 1.145 409 S CA -0.990 57.303 58.200 0.154 0.000 1.013 409 S CB 0.394 63.717 63.200 0.205 0.000 1.017 409 S HN 0.740 nan 8.310 nan 0.000 0.487 410 D N 4.614 125.038 120.400 0.039 0.000 2.321 410 D HA -0.277 4.372 4.640 0.016 0.000 0.194 410 D C 1.550 177.806 176.300 -0.072 0.000 1.013 410 D CA 1.806 55.790 54.000 -0.026 0.000 0.863 410 D CB -0.273 40.517 40.800 -0.018 0.000 1.011 410 D HN 0.581 nan 8.370 nan 0.000 0.457 411 K N -0.977 119.356 120.400 -0.112 0.000 2.057 411 K HA -0.080 4.250 4.320 0.016 0.000 0.207 411 K C 0.075 176.416 176.600 -0.432 0.000 1.049 411 K CA 0.845 56.942 56.287 -0.316 0.000 0.931 411 K CB -0.077 32.142 32.500 -0.468 0.000 0.714 411 K HN 0.253 nan 8.250 nan 0.000 0.440 412 Y N 0.568 120.869 120.300 0.000 0.000 2.387 412 Y HA 0.327 4.887 4.550 0.016 0.000 0.336 412 Y C -2.175 173.725 175.900 0.001 0.000 1.067 412 Y CA -3.200 54.900 58.100 -0.000 0.000 1.114 412 Y CB 1.251 39.713 38.460 0.003 0.000 1.208 412 Y HN 0.020 nan 8.280 nan 0.000 0.458 413 P HA -0.021 nan 4.420 nan 0.000 0.271 413 P C -0.380 176.977 177.300 0.094 0.000 1.218 413 P CA -0.284 62.868 63.100 0.087 0.000 0.780 413 P CB 0.561 32.298 31.700 0.061 0.000 0.901 414 E N 2.773 123.015 120.200 0.071 0.000 2.966 414 E HA -0.217 4.143 4.350 0.016 0.000 0.254 414 E C 0.198 176.823 176.600 0.041 0.000 0.923 414 E CA 0.988 57.423 56.400 0.059 0.000 0.960 414 E CB -0.213 29.518 29.700 0.051 0.000 0.901 414 E HN 0.417 nan 8.360 nan 0.000 0.525 415 N N 1.763 120.480 118.700 0.028 0.000 2.940 415 N HA -0.152 4.598 4.740 0.016 0.000 0.188 415 N C -0.593 174.914 175.510 -0.006 0.000 1.042 415 N CA 1.145 54.200 53.050 0.008 0.000 1.014 415 N CB -0.727 37.765 38.487 0.007 0.000 0.981 415 N HN 0.521 nan 8.380 nan 0.000 0.565 416 E N 1.015 121.220 120.200 0.009 0.000 2.392 416 E HA 0.320 4.680 4.350 0.016 0.000 0.256 416 E C 0.460 176.997 176.600 -0.104 0.000 1.145 416 E CA -0.222 56.161 56.400 -0.029 0.000 0.929 416 E CB 1.079 30.801 29.700 0.037 0.000 0.998 416 E HN 0.163 nan 8.360 nan 0.000 0.442 417 I N 1.873 122.334 120.570 -0.182 0.000 2.440 417 I HA 0.051 4.231 4.170 0.016 0.000 0.294 417 I C 1.016 176.875 176.117 -0.430 0.000 0.995 417 I CA 0.025 61.197 61.300 -0.214 0.000 1.306 417 I CB 0.887 38.791 38.000 -0.160 0.000 1.407 417 I HN 0.498 nan 8.210 nan 0.000 0.501 418 I N 3.909 124.279 120.570 -0.333 0.000 3.081 418 I HA 0.086 4.266 4.170 0.016 0.000 0.274 418 I C 0.599 176.594 176.117 -0.204 0.000 1.178 418 I CA 0.423 61.491 61.300 -0.386 0.000 1.460 418 I CB 0.164 38.091 38.000 -0.121 0.000 1.137 418 I HN 0.495 nan 8.210 nan 0.000 0.443 419 K N 1.284 121.616 120.400 -0.113 0.000 2.572 419 K HA 0.340 4.670 4.320 0.016 0.000 0.263 419 K C -0.909 175.682 176.600 -0.015 0.000 0.932 419 K CA -0.529 55.731 56.287 -0.045 0.000 0.838 419 K CB 1.992 34.483 32.500 -0.016 0.000 1.366 419 K HN 0.021 nan 8.250 nan 0.000 0.425 420 T N -1.097 113.464 114.554 0.011 0.000 2.926 420 T HA 0.349 4.708 4.350 0.016 0.000 0.289 420 T C 0.303 175.016 174.700 0.022 0.000 1.054 420 T CA -0.342 61.782 62.100 0.041 0.000 1.015 420 T CB 1.710 70.637 68.868 0.098 0.000 1.167 420 T HN 0.551 nan 8.240 nan 0.000 0.526 421 T N -0.868 113.693 114.554 0.011 0.000 3.040 421 T HA 0.381 4.741 4.350 0.016 0.000 0.266 421 T C -1.404 173.288 174.700 -0.013 0.000 1.005 421 T CA -0.268 61.830 62.100 -0.003 0.000 0.906 421 T CB -0.846 68.016 68.868 -0.011 0.000 1.082 421 T HN 0.435 nan 8.240 nan 0.000 0.531 422 P HA 0.182 nan 4.420 nan 0.000 0.217 422 P C -0.231 177.072 177.300 0.005 0.000 1.154 422 P CA 0.697 63.788 63.100 -0.014 0.000 0.841 422 P CB 0.066 31.748 31.700 -0.029 0.000 0.788 423 N N -3.319 115.392 118.700 0.019 0.000 4.355 423 N HA -0.064 4.686 4.740 0.016 0.000 0.344 423 N C -1.075 174.454 175.510 0.033 0.000 2.170 423 N CA -0.259 52.806 53.050 0.025 0.000 2.790 423 N CB -0.634 37.864 38.487 0.018 0.000 0.366 423 N HN -0.126 nan 8.380 nan 0.000 0.614 424 T N 1.512 116.087 114.554 0.035 0.000 2.831 424 T HA 0.306 4.666 4.350 0.016 0.000 0.291 424 T C 1.551 176.271 174.700 0.032 0.000 0.981 424 T CA 1.082 63.205 62.100 0.038 0.000 1.174 424 T CB 0.467 69.354 68.868 0.031 0.000 0.929 424 T HN 0.924 nan 8.240 nan 0.000 0.532 425 G N 2.554 111.375 108.800 0.036 0.000 2.220 425 G HA2 -0.259 3.711 3.960 0.016 0.000 0.269 425 G HA3 -0.259 3.711 3.960 0.016 0.000 0.269 425 G C 0.179 175.094 174.900 0.025 0.000 0.977 425 G CA -0.019 45.097 45.100 0.028 0.000 0.634 425 G HN 0.669 nan 8.290 nan 0.000 0.539 426 E N 0.782 120.997 120.200 0.025 0.000 2.418 426 E HA 0.276 4.636 4.350 0.016 0.000 0.261 426 E C 1.236 177.850 176.600 0.023 0.000 1.070 426 E CA -0.166 56.247 56.400 0.021 0.000 0.931 426 E CB 0.324 30.034 29.700 0.017 0.000 0.954 426 E HN 0.813 nan 8.360 nan 0.000 0.439 427 R N -0.072 120.443 120.500 0.025 0.000 2.491 427 R HA 0.388 4.738 4.340 0.016 0.000 0.283 427 R C -0.250 176.068 176.300 0.030 0.000 1.072 427 R CA -0.441 55.681 56.100 0.036 0.000 1.048 427 R CB 0.648 30.977 30.300 0.047 0.000 0.983 427 R HN 0.185 nan 8.270 nan 0.000 0.450 428 V N 2.184 122.121 119.914 0.039 0.000 2.962 428 V HA 0.325 4.455 4.120 0.016 0.000 0.313 428 V C -0.923 175.215 176.094 0.074 0.000 1.099 428 V CA -0.966 61.350 62.300 0.027 0.000 0.971 428 V CB 2.349 34.164 31.823 -0.013 0.000 1.028 428 V HN 1.013 nan 8.190 nan 0.000 0.430 429 E N 3.955 124.190 120.200 0.057 0.000 2.301 429 E HA 0.448 4.808 4.350 0.016 0.000 0.275 429 E C -0.383 176.270 176.600 0.089 0.000 1.030 429 E CA -0.510 55.953 56.400 0.106 0.000 0.852 429 E CB 0.873 30.584 29.700 0.018 0.000 1.060 429 E HN 0.528 nan 8.360 nan 0.000 0.401 430 R N 0.936 121.528 120.500 0.153 0.000 2.756 430 R HA 0.076 4.426 4.340 0.016 0.000 0.264 430 R C 1.222 177.548 176.300 0.043 0.000 1.026 430 R CA 1.051 57.203 56.100 0.087 0.000 1.121 430 R CB 0.008 30.375 30.300 0.112 0.000 0.999 430 R HN 0.938 nan 8.270 nan 0.000 0.449 431 G N 1.313 110.122 108.800 0.016 0.000 2.302 431 G HA2 -0.313 3.656 3.960 0.016 0.000 0.263 431 G HA3 -0.313 3.656 3.960 0.016 0.000 0.263 431 G C -0.061 174.824 174.900 -0.025 0.000 0.995 431 G CA 0.599 45.697 45.100 -0.002 0.000 0.622 431 G HN 0.645 nan 8.290 nan 0.000 0.538 432 D N 0.751 121.132 120.400 -0.031 0.000 2.449 432 D HA 0.451 5.101 4.640 0.016 0.000 0.236 432 D C 0.784 177.021 176.300 -0.105 0.000 1.149 432 D CA 0.926 54.891 54.000 -0.058 0.000 0.878 432 D CB 1.275 42.042 40.800 -0.053 0.000 1.198 432 D HN 0.343 nan 8.370 nan 0.000 0.446 433 S N 0.783 116.415 115.700 -0.114 0.000 2.646 433 S HA 0.557 5.037 4.470 0.016 0.000 0.276 433 S C -0.739 173.727 174.600 -0.224 0.000 1.222 433 S CA -0.767 57.333 58.200 -0.166 0.000 1.014 433 S CB 1.165 64.299 63.200 -0.110 0.000 0.991 433 S HN 0.265 nan 8.310 nan 0.000 0.533 434 V N 2.712 122.416 119.914 -0.350 0.000 2.577 434 V HA 0.527 4.657 4.120 0.016 0.000 0.303 434 V C -1.453 174.522 176.094 -0.199 0.000 1.042 434 V CA -0.803 61.306 62.300 -0.318 0.000 0.872 434 V CB 1.782 33.326 31.823 -0.466 0.000 0.998 434 V HN 0.952 nan 8.190 nan 0.000 0.423 435 D N 5.192 125.540 120.400 -0.086 0.000 2.345 435 D HA 0.447 5.097 4.640 0.016 0.000 0.247 435 D C 0.215 176.531 176.300 0.027 0.000 1.108 435 D CA 0.263 54.250 54.000 -0.023 0.000 0.894 435 D CB 1.955 42.743 40.800 -0.020 0.000 1.203 435 D HN 0.863 nan 8.370 nan 0.000 0.430 436 V N -0.820 119.125 119.914 0.051 0.000 2.815 436 V HA 0.645 4.775 4.120 0.016 0.000 0.314 436 V C -0.329 175.770 176.094 0.009 0.000 1.064 436 V CA -0.991 61.339 62.300 0.050 0.000 0.952 436 V CB 1.943 33.816 31.823 0.085 0.000 1.020 436 V HN 0.287 nan 8.190 nan 0.000 0.439 437 V N 5.602 125.509 119.914 -0.011 0.000 2.384 437 V HA 0.631 4.761 4.120 0.016 0.000 0.287 437 V C -0.274 175.793 176.094 -0.045 0.000 1.020 437 V CA -0.396 61.888 62.300 -0.026 0.000 0.850 437 V CB 0.899 32.706 31.823 -0.026 0.000 0.987 437 V HN 0.880 nan 8.190 nan 0.000 0.436 438 I N 5.553 126.099 120.570 -0.041 0.000 2.472 438 I HA 0.312 4.492 4.170 0.016 0.000 0.290 438 I C 0.882 176.980 176.117 -0.032 0.000 1.016 438 I CA 0.142 61.416 61.300 -0.044 0.000 1.348 438 I CB 1.816 39.796 38.000 -0.032 0.000 1.417 438 I HN 0.795 nan 8.210 nan 0.000 0.521 439 S N 5.305 120.999 115.700 -0.010 0.000 2.525 439 S HA 0.049 4.529 4.470 0.016 0.000 0.285 439 S C 0.300 174.918 174.600 0.029 0.000 1.283 439 S CA -0.427 57.796 58.200 0.039 0.000 1.072 439 S CB 0.065 63.325 63.200 0.098 0.000 0.867 439 S HN 0.601 nan 8.310 nan 0.000 0.492 440 K N 4.509 124.922 120.400 0.022 0.000 2.778 440 K HA 0.521 4.851 4.320 0.016 0.000 0.238 440 K C 0.948 177.669 176.600 0.202 0.000 1.233 440 K CA -0.386 55.930 56.287 0.049 0.000 1.195 440 K CB -0.252 32.205 32.500 -0.073 0.000 1.743 440 K HN 0.845 nan 8.250 nan 0.000 0.418 441 G N 2.674 111.568 108.800 0.156 0.000 2.622 441 G HA2 -0.283 3.687 3.960 0.016 0.000 0.272 441 G HA3 -0.283 3.687 3.960 0.016 0.000 0.272 441 G C -2.518 172.497 174.900 0.191 0.000 1.308 441 G CA -0.401 44.788 45.100 0.147 0.000 0.919 441 G HN 0.475 nan 8.290 nan 0.000 0.565 442 P HA 0.308 nan 4.420 nan 0.000 0.282 442 P C -0.163 176.997 177.300 -0.234 0.000 1.259 442 P CA -0.575 62.523 63.100 -0.004 0.000 0.826 442 P CB 0.823 32.489 31.700 -0.057 0.000 1.064 443 E N 1.425 121.447 120.200 -0.297 0.000 3.250 443 E HA -0.155 4.205 4.350 0.016 0.000 0.244 443 E C -0.066 176.177 176.600 -0.595 0.000 0.931 443 E CA 1.274 57.342 56.400 -0.553 0.000 0.954 443 E CB -0.262 29.329 29.700 -0.181 0.000 0.894 443 E HN 0.364 nan 8.360 nan 0.000 0.560 444 K N 1.760 121.581 120.400 -0.965 0.000 2.469 444 K HA 0.569 4.899 4.320 0.016 0.000 0.254 444 K C -1.453 175.006 176.600 -0.234 0.000 0.939 444 K CA -0.809 55.196 56.287 -0.469 0.000 0.812 444 K CB 1.557 33.831 32.500 -0.377 0.000 1.301 444 K HN 0.159 nan 8.250 nan 0.000 0.433 445 V N 2.025 121.880 119.914 -0.099 0.000 3.087 445 V HA 0.340 4.470 4.120 0.016 0.000 0.306 445 V C -1.399 174.690 176.094 -0.009 0.000 1.187 445 V CA -1.172 61.109 62.300 -0.032 0.000 0.999 445 V CB 2.067 33.871 31.823 -0.032 0.000 1.049 445 V HN 0.887 nan 8.190 nan 0.000 0.431 446 K N 2.141 122.546 120.400 0.008 0.000 2.316 446 K HA 0.609 4.939 4.320 0.016 0.000 0.289 446 K C -0.268 176.335 176.600 0.005 0.000 1.070 446 K CA -0.534 55.761 56.287 0.012 0.000 0.928 446 K CB 1.027 33.539 32.500 0.019 0.000 1.039 446 K HN 0.545 nan 8.250 nan 0.000 0.480 447 M N 5.056 124.658 119.600 0.003 0.000 2.284 447 M HA 0.110 4.600 4.480 0.016 0.000 0.351 447 M C -2.408 173.894 176.300 0.004 0.000 1.443 447 M CA -1.624 53.676 55.300 0.001 0.000 1.031 447 M CB 0.119 32.720 32.600 0.003 0.000 1.893 447 M HN 0.546 nan 8.290 nan 0.000 0.456 448 P HA 0.164 nan 4.420 nan 0.000 0.272 448 P C -1.428 175.875 177.300 0.006 0.000 1.240 448 P CA -0.291 62.811 63.100 0.003 0.000 0.791 448 P CB 0.424 32.123 31.700 -0.003 0.000 0.978 449 N N 0.029 118.733 118.700 0.008 0.000 2.438 449 N HA 0.283 5.032 4.740 0.016 0.000 0.282 449 N C 0.182 175.697 175.510 0.008 0.000 1.037 449 N CA -0.533 52.524 53.050 0.012 0.000 0.942 449 N CB 0.515 39.011 38.487 0.015 0.000 1.136 449 N HN 0.132 nan 8.380 nan 0.000 0.481 450 V N 1.213 121.133 119.914 0.010 0.000 3.253 450 V HA 0.455 4.585 4.120 0.016 0.000 0.320 450 V C 0.437 176.540 176.094 0.015 0.000 1.442 450 V CA -0.372 61.929 62.300 0.002 0.000 1.097 450 V CB -0.802 31.015 31.823 -0.011 0.000 1.008 450 V HN 0.524 nan 8.190 nan 0.000 0.463 451 I N 3.119 123.708 120.570 0.032 0.000 2.598 451 I HA 0.503 4.683 4.170 0.016 0.000 0.284 451 I C 1.589 177.745 176.117 0.065 0.000 1.140 451 I CA 1.672 63.003 61.300 0.052 0.000 1.420 451 I CB 0.623 38.655 38.000 0.052 0.000 1.387 451 I HN 0.512 nan 8.210 nan 0.000 0.553 452 G N 5.178 114.040 108.800 0.104 0.000 2.179 452 G HA2 -0.251 3.718 3.960 0.016 0.000 0.260 452 G HA3 -0.251 3.718 3.960 0.016 0.000 0.260 452 G C 0.214 175.189 174.900 0.125 0.000 0.977 452 G CA -0.389 44.816 45.100 0.175 0.000 0.641 452 G HN 0.458 nan 8.290 nan 0.000 0.533 453 L N 1.366 122.578 121.223 -0.018 0.000 2.418 453 L HA 0.418 4.768 4.340 0.016 0.000 0.265 453 L C -1.754 174.862 176.870 -0.425 0.000 1.143 453 L CA -2.091 52.647 54.840 -0.170 0.000 0.809 453 L CB 0.797 42.790 42.059 -0.109 0.000 1.124 453 L HN -0.104 nan 8.230 nan 0.000 0.456 454 P HA 0.032 nan 4.420 nan 0.000 0.271 454 P C 0.159 177.281 177.300 -0.297 0.000 1.216 454 P CA -0.342 62.318 63.100 -0.735 0.000 0.776 454 P CB 0.676 31.994 31.700 -0.637 0.000 0.881 455 K N 3.173 123.463 120.400 -0.184 0.000 2.044 455 K HA -0.293 4.036 4.320 0.016 0.000 0.224 455 K C 1.234 177.781 176.600 -0.090 0.000 1.056 455 K CA 2.022 58.250 56.287 -0.098 0.000 0.962 455 K CB -0.244 32.223 32.500 -0.056 0.000 0.730 455 K HN 0.426 nan 8.250 nan 0.000 0.453 456 E N 0.127 120.276 120.200 -0.085 0.000 2.268 456 E HA -0.171 4.189 4.350 0.016 0.000 0.195 456 E C 1.931 178.490 176.600 -0.068 0.000 0.995 456 E CA 0.832 57.194 56.400 -0.064 0.000 0.836 456 E CB 0.028 29.699 29.700 -0.049 0.000 0.763 456 E HN 0.515 nan 8.360 nan 0.000 0.491 457 E N 0.698 120.844 120.200 -0.091 0.000 2.076 457 E HA -0.063 4.297 4.350 0.016 0.000 0.190 457 E C 2.050 178.608 176.600 -0.070 0.000 0.979 457 E CA 0.762 57.114 56.400 -0.080 0.000 0.807 457 E CB 0.026 29.663 29.700 -0.105 0.000 0.761 457 E HN 0.160 nan 8.360 nan 0.000 0.454 458 A N 1.149 123.920 122.820 -0.083 0.000 1.948 458 A HA -0.191 4.139 4.320 0.016 0.000 0.220 458 A C 2.164 179.719 177.584 -0.049 0.000 1.177 458 A CA 1.134 53.133 52.037 -0.062 0.000 0.636 458 A CB -0.667 18.294 19.000 -0.064 0.000 0.815 458 A HN 0.323 nan 8.150 nan 0.000 0.449 459 L N -1.140 120.052 121.223 -0.052 0.000 2.093 459 L HA -0.202 4.148 4.340 0.016 0.000 0.208 459 L C 2.893 179.740 176.870 -0.038 0.000 1.085 459 L CA 1.339 56.152 54.840 -0.045 0.000 0.755 459 L CB -0.494 41.538 42.059 -0.045 0.000 0.904 459 L HN 0.537 nan 8.230 nan 0.000 0.435 460 Q N -0.399 119.379 119.800 -0.037 0.000 2.123 460 Q HA -0.192 4.158 4.340 0.016 0.000 0.199 460 Q C 2.170 178.154 176.000 -0.026 0.000 0.966 460 Q CA 0.871 56.656 55.803 -0.030 0.000 0.845 460 Q CB 0.036 28.756 28.738 -0.029 0.000 0.907 460 Q HN 0.326 nan 8.270 nan 0.000 0.439 461 K N 0.723 121.106 120.400 -0.029 0.000 2.127 461 K HA -0.180 4.149 4.320 0.016 0.000 0.208 461 K C 1.883 178.471 176.600 -0.020 0.000 1.047 461 K CA 1.170 57.444 56.287 -0.022 0.000 0.927 461 K CB -0.043 32.443 32.500 -0.022 0.000 0.716 461 K HN 0.200 nan 8.250 nan 0.000 0.450 462 L N -0.096 121.112 121.223 -0.024 0.000 2.416 462 L HA 0.003 4.352 4.340 0.016 0.000 0.216 462 L C 2.355 179.211 176.870 -0.023 0.000 1.098 462 L CA 0.308 55.134 54.840 -0.023 0.000 0.840 462 L CB -0.207 41.836 42.059 -0.027 0.000 0.981 462 L HN 0.036 nan 8.230 nan 0.000 0.462 463 K N 1.041 121.427 120.400 -0.024 0.000 1.978 463 K HA -0.141 4.189 4.320 0.016 0.000 0.214 463 K C 1.246 177.836 176.600 -0.017 0.000 1.049 463 K CA 1.576 57.850 56.287 -0.022 0.000 0.939 463 K CB -0.183 32.304 32.500 -0.022 0.000 0.721 463 K HN 0.319 nan 8.250 nan 0.000 0.441 464 S N 1.576 117.267 115.700 -0.014 0.000 3.232 464 S HA 0.079 4.558 4.470 0.016 0.000 0.298 464 S C 0.655 175.250 174.600 -0.008 0.000 1.159 464 S CA -0.066 58.129 58.200 -0.009 0.000 1.240 464 S CB -0.014 63.181 63.200 -0.008 0.000 1.584 464 S HN 0.468 nan 8.310 nan 0.000 0.558 465 L N 1.401 122.619 121.223 -0.008 0.000 4.491 465 L HA 0.071 4.421 4.340 0.016 0.000 0.536 465 L C 1.338 178.200 176.870 -0.013 0.000 0.737 465 L CA 0.512 55.347 54.840 -0.008 0.000 2.265 465 L CB -1.170 40.882 42.059 -0.011 0.000 2.074 465 L HN 0.856 nan 8.230 nan 0.000 0.521 466 G N 1.165 109.956 108.800 -0.015 0.000 2.234 466 G HA2 -0.263 3.707 3.960 0.016 0.000 0.235 466 G HA3 -0.263 3.707 3.960 0.016 0.000 0.235 466 G C 0.273 175.157 174.900 -0.027 0.000 0.997 466 G CA 0.219 45.307 45.100 -0.019 0.000 0.623 466 G HN 0.150 nan 8.290 nan 0.000 0.514 467 L N 0.861 122.067 121.223 -0.028 0.000 2.600 467 L HA 0.316 4.666 4.340 0.016 0.000 0.278 467 L C 1.344 178.193 176.870 -0.035 0.000 1.139 467 L CA 0.437 55.257 54.840 -0.034 0.000 0.933 467 L CB 0.453 42.493 42.059 -0.031 0.000 1.266 467 L HN 0.210 nan 8.230 nan 0.000 0.471 468 K N 0.489 120.866 120.400 -0.039 0.000 2.440 468 K HA 0.121 4.451 4.320 0.016 0.000 0.207 468 K C -0.427 176.146 176.600 -0.046 0.000 1.112 468 K CA -0.266 55.997 56.287 -0.039 0.000 1.036 468 K CB 0.905 33.386 32.500 -0.033 0.000 0.935 468 K HN 0.428 nan 8.250 nan 0.000 0.564 469 D N 2.040 122.408 120.400 -0.053 0.000 2.522 469 D HA 0.109 4.759 4.640 0.016 0.000 0.218 469 D C -0.931 175.332 176.300 -0.061 0.000 1.149 469 D CA 0.143 54.107 54.000 -0.059 0.000 0.981 469 D CB 0.974 41.731 40.800 -0.071 0.000 1.041 469 D HN -0.203 nan 8.370 nan 0.000 0.518 470 V N 1.783 121.661 119.914 -0.060 0.000 2.444 470 V HA 0.390 4.520 4.120 0.016 0.000 0.294 470 V C 0.430 176.477 176.094 -0.078 0.000 1.022 470 V CA -0.850 61.409 62.300 -0.068 0.000 0.850 470 V CB 1.945 33.731 31.823 -0.063 0.000 0.992 470 V HN 0.468 nan 8.190 nan 0.000 0.426 471 T N 4.011 118.507 114.554 -0.096 0.000 2.749 471 T HA 0.593 4.953 4.350 0.016 0.000 0.287 471 T C -0.439 174.170 174.700 -0.152 0.000 0.970 471 T CA -0.601 61.433 62.100 -0.110 0.000 0.980 471 T CB 0.657 69.462 68.868 -0.105 0.000 0.924 471 T HN 0.281 nan 8.240 nan 0.000 0.456 472 I N 3.726 124.218 120.570 -0.130 0.000 2.337 472 I HA 0.307 4.487 4.170 0.016 0.000 0.291 472 I C 0.561 176.585 176.117 -0.155 0.000 1.046 472 I CA -0.330 60.883 61.300 -0.145 0.000 1.324 472 I CB 0.621 38.565 38.000 -0.093 0.000 1.409 472 I HN 0.877 nan 8.210 nan 0.000 0.494 473 E N 7.556 127.617 120.200 -0.232 0.000 2.102 473 E HA 0.262 4.622 4.350 0.016 0.000 0.263 473 E C -0.754 175.805 176.600 -0.068 0.000 0.894 473 E CA -0.749 55.550 56.400 -0.168 0.000 0.746 473 E CB 0.851 30.406 29.700 -0.242 0.000 1.129 473 E HN 0.405 nan 8.360 nan 0.000 0.416 474 K N 3.071 123.440 120.400 -0.052 0.000 2.412 474 K HA 0.248 4.578 4.320 0.016 0.000 0.281 474 K C 0.037 176.589 176.600 -0.081 0.000 1.027 474 K CA -0.348 55.907 56.287 -0.054 0.000 0.989 474 K CB 0.892 33.346 32.500 -0.078 0.000 0.935 474 K HN 0.391 nan 8.250 nan 0.000 0.475 475 V N -0.317 119.543 119.914 -0.090 0.000 3.182 475 V HA 0.441 4.571 4.120 0.016 0.000 0.308 475 V C -1.042 174.921 176.094 -0.218 0.000 1.240 475 V CA -1.338 60.868 62.300 -0.156 0.000 1.063 475 V CB 0.777 32.612 31.823 0.021 0.000 1.076 475 V HN 0.656 nan 8.190 nan 0.000 0.446 476 Y N 1.153 121.471 120.300 0.030 0.000 2.307 476 Y HA 0.621 5.182 4.550 0.017 0.000 0.324 476 Y C 0.804 176.710 175.900 0.010 0.000 1.238 476 Y CA 0.269 58.379 58.100 0.017 0.000 1.280 476 Y CB 1.176 39.639 38.460 0.005 0.000 1.248 476 Y HN 0.861 nan 8.280 nan 0.000 0.508 477 N N 1.208 120.042 118.700 0.223 0.000 2.647 477 N HA 0.027 4.777 4.740 0.016 0.000 0.259 477 N C -1.902 173.649 175.510 0.069 0.000 1.098 477 N CA -0.512 52.604 53.050 0.109 0.000 0.984 477 N CB 1.169 39.705 38.487 0.081 0.000 1.683 477 N HN 0.833 nan 8.380 nan 0.000 0.501 478 N N 2.514 121.238 118.700 0.039 0.000 2.671 478 N HA 0.160 4.910 4.740 0.016 0.000 0.303 478 N C -0.036 175.478 175.510 0.007 0.000 1.351 478 N CA -0.148 52.912 53.050 0.016 0.000 0.991 478 N CB 0.987 39.478 38.487 0.006 0.000 1.307 478 N HN 0.609 nan 8.380 nan 0.000 0.512 479 Q N -0.362 119.442 119.800 0.006 0.000 1.917 479 Q HA 0.092 4.442 4.340 0.016 0.000 0.149 479 Q C -0.247 175.748 176.000 -0.009 0.000 0.614 479 Q CA -0.119 55.684 55.803 0.001 0.000 0.896 479 Q CB 0.179 28.924 28.738 0.012 0.000 1.060 479 Q HN 0.229 nan 8.270 nan 0.000 0.273 480 A N 4.095 126.922 122.820 0.012 0.000 2.362 480 A HA 0.560 4.890 4.320 0.016 0.000 0.276 480 A C -2.301 175.258 177.584 -0.041 0.000 1.153 480 A CA -1.032 51.013 52.037 0.013 0.000 0.813 480 A CB -0.219 18.832 19.000 0.085 0.000 1.081 480 A HN -0.065 nan 8.150 nan 0.000 0.507 481 P HA -0.071 nan 4.420 nan 0.000 0.264 481 P C -0.110 177.156 177.300 -0.057 0.000 1.173 481 P CA 0.262 63.191 63.100 -0.285 0.000 0.761 481 P CB 0.319 31.462 31.700 -0.927 0.000 0.794 482 K N 2.376 122.772 120.400 -0.006 0.000 2.504 482 K HA 0.157 4.487 4.320 0.016 0.000 0.278 482 K C 1.224 177.919 176.600 0.157 0.000 1.025 482 K CA 1.297 57.626 56.287 0.070 0.000 1.093 482 K CB -0.884 31.650 32.500 0.057 0.000 0.873 482 K HN 0.746 nan 8.250 nan 0.000 0.483 483 G N 2.227 111.134 108.800 0.179 0.000 2.176 483 G HA2 -0.254 3.716 3.960 0.016 0.000 0.232 483 G HA3 -0.254 3.716 3.960 0.016 0.000 0.232 483 G C -0.672 174.392 174.900 0.274 0.000 0.986 483 G CA 0.136 45.363 45.100 0.210 0.000 0.643 483 G HN 0.506 nan 8.290 nan 0.000 0.522 484 Y N 0.331 120.641 120.300 0.017 0.000 2.496 484 Y HA 0.706 5.266 4.550 0.017 0.000 0.331 484 Y C 0.851 176.765 175.900 0.023 0.000 1.140 484 Y CA -1.906 56.204 58.100 0.018 0.000 1.166 484 Y CB 0.847 39.319 38.460 0.020 0.000 1.249 484 Y HN -0.003 nan 8.280 nan 0.000 0.479 485 I N 2.036 122.679 120.570 0.121 0.000 2.416 485 I HA 0.137 4.317 4.170 0.016 0.000 0.288 485 I C 0.909 177.100 176.117 0.124 0.000 1.051 485 I CA 0.118 61.473 61.300 0.091 0.000 1.375 485 I CB 0.820 38.841 38.000 0.036 0.000 1.407 485 I HN 0.847 nan 8.210 nan 0.000 0.516 486 A N 6.172 129.069 122.820 0.128 0.000 1.997 486 A HA 0.097 4.427 4.320 0.016 0.000 0.212 486 A C 0.858 178.500 177.584 0.097 0.000 1.178 486 A CA 0.465 52.568 52.037 0.109 0.000 0.698 486 A CB 0.154 19.213 19.000 0.098 0.000 0.842 486 A HN 0.823 nan 8.150 nan 0.000 0.458 487 N N 0.152 118.938 118.700 0.143 0.000 2.521 487 N HA 0.143 4.893 4.740 0.016 0.000 0.269 487 N C -1.795 173.863 175.510 0.247 0.000 1.079 487 N CA -0.297 52.842 53.050 0.149 0.000 0.980 487 N CB 1.089 39.617 38.487 0.067 0.000 1.667 487 N HN 0.453 nan 8.380 nan 0.000 0.498 488 Q N 1.637 121.532 119.800 0.158 0.000 2.266 488 Q HA 0.491 4.841 4.340 0.016 0.000 0.261 488 Q C 0.276 176.356 176.000 0.134 0.000 0.985 488 Q CA -0.749 55.129 55.803 0.126 0.000 0.873 488 Q CB 1.881 30.655 28.738 0.060 0.000 1.306 488 Q HN 0.523 nan 8.270 nan 0.000 0.447 489 S N 1.395 117.158 115.700 0.104 0.000 2.436 489 S HA -0.090 4.390 4.470 0.016 0.000 0.215 489 S C 0.985 175.626 174.600 0.068 0.000 1.047 489 S CA 0.582 58.846 58.200 0.107 0.000 1.086 489 S CB -0.432 62.793 63.200 0.043 0.000 1.072 489 S HN 0.538 nan 8.310 nan 0.000 0.411 490 V N 4.612 124.547 119.914 0.036 0.000 2.434 490 V HA 0.053 4.183 4.120 0.016 0.000 0.281 490 V C 0.676 176.785 176.094 0.025 0.000 1.005 490 V CA -0.071 62.244 62.300 0.024 0.000 1.089 490 V CB -0.882 30.947 31.823 0.009 0.000 0.978 490 V HN 0.702 nan 8.190 nan 0.000 0.474 491 T N 4.161 118.730 114.554 0.025 0.000 2.903 491 T HA 0.219 4.578 4.350 0.016 0.000 0.299 491 T C 0.491 175.202 174.700 0.018 0.000 1.041 491 T CA -0.158 61.955 62.100 0.022 0.000 1.138 491 T CB 0.318 69.198 68.868 0.019 0.000 1.040 491 T HN 1.071 nan 8.240 nan 0.000 0.524 492 A N 3.088 125.919 122.820 0.019 0.000 2.540 492 A HA 0.344 4.673 4.320 0.016 0.000 0.239 492 A C 1.341 178.934 177.584 0.014 0.000 1.061 492 A CA -0.089 51.958 52.037 0.016 0.000 0.758 492 A CB -0.555 18.455 19.000 0.017 0.000 0.991 492 A HN 1.079 nan 8.150 nan 0.000 0.502 493 N N -0.101 118.606 118.700 0.013 0.000 2.800 493 N HA -0.140 4.610 4.740 0.016 0.000 0.250 493 N C 0.134 175.652 175.510 0.014 0.000 1.078 493 N CA 1.530 54.588 53.050 0.013 0.000 0.804 493 N CB -1.573 36.922 38.487 0.014 0.000 1.135 493 N HN 0.790 nan 8.380 nan 0.000 0.565 494 T N 0.757 115.319 114.554 0.013 0.000 2.868 494 T HA 0.163 4.523 4.350 0.016 0.000 0.292 494 T C 0.433 175.140 174.700 0.012 0.000 1.028 494 T CA -0.214 61.894 62.100 0.013 0.000 1.059 494 T CB 1.240 70.115 68.868 0.012 0.000 0.991 494 T HN 0.137 nan 8.240 nan 0.000 0.531 495 E N 1.550 121.759 120.200 0.015 0.000 2.259 495 E HA 0.404 4.764 4.350 0.016 0.000 0.281 495 E C -0.758 175.843 176.600 0.002 0.000 1.027 495 E CA -0.396 56.011 56.400 0.013 0.000 0.838 495 E CB 0.387 30.103 29.700 0.028 0.000 1.066 495 E HN 0.268 nan 8.360 nan 0.000 0.401 496 I N 2.336 122.899 120.570 -0.012 0.000 2.769 496 I HA 0.379 4.559 4.170 0.016 0.000 0.298 496 I C -0.742 175.351 176.117 -0.041 0.000 1.128 496 I CA -0.905 60.383 61.300 -0.019 0.000 1.031 496 I CB 1.758 39.750 38.000 -0.014 0.000 1.235 496 I HN 0.581 nan 8.210 nan 0.000 0.423 497 A N 6.129 128.927 122.820 -0.036 0.000 2.260 497 A HA 0.456 4.785 4.320 0.016 0.000 0.312 497 A C 1.162 178.726 177.584 -0.032 0.000 1.321 497 A CA -0.437 51.571 52.037 -0.048 0.000 0.928 497 A CB -0.072 18.919 19.000 -0.015 0.000 1.158 497 A HN 0.699 nan 8.150 nan 0.000 0.542 498 I N 0.899 121.437 120.570 -0.053 0.000 2.992 498 I HA -0.218 3.962 4.170 0.016 0.000 0.277 498 I C 0.705 176.820 176.117 -0.002 0.000 1.277 498 I CA 1.207 62.485 61.300 -0.037 0.000 1.429 498 I CB -1.052 36.920 38.000 -0.047 0.000 1.104 498 I HN 0.745 nan 8.210 nan 0.000 0.498 499 H N 1.589 120.622 119.070 -0.062 0.000 2.641 499 H HA 0.193 4.758 4.556 0.017 0.000 0.295 499 H C -0.259 175.047 175.328 -0.037 0.000 1.070 499 H CA -0.290 55.730 56.048 -0.046 0.000 1.257 499 H CB 0.297 30.033 29.762 -0.044 0.000 1.393 499 H HN 0.035 nan 8.280 nan 0.000 0.464 500 D N 2.297 122.431 120.400 -0.443 0.000 2.873 500 D HA -0.183 4.467 4.640 0.016 0.000 0.228 500 D C -0.540 175.679 176.300 -0.136 0.000 1.122 500 D CA 1.200 55.010 54.000 -0.316 0.000 0.758 500 D CB -1.402 39.227 40.800 -0.284 0.000 1.094 500 D HN 0.556 nan 8.370 nan 0.000 0.434 501 S N -0.154 115.480 115.700 -0.110 0.000 2.430 501 S HA 0.151 4.631 4.470 0.016 0.000 0.282 501 S C 0.214 174.772 174.600 -0.071 0.000 1.186 501 S CA -0.620 57.539 58.200 -0.068 0.000 1.060 501 S CB 0.859 64.024 63.200 -0.058 0.000 0.966 501 S HN 0.310 nan 8.310 nan 0.000 0.501 502 N N 4.532 123.198 118.700 -0.057 0.000 2.645 502 N HA 0.225 4.975 4.740 0.016 0.000 0.233 502 N C -0.602 174.877 175.510 -0.052 0.000 1.058 502 N CA -0.578 52.438 53.050 -0.058 0.000 0.942 502 N CB 0.258 38.715 38.487 -0.049 0.000 1.210 502 N HN 0.607 nan 8.380 nan 0.000 0.512 503 I N 2.873 123.408 120.570 -0.059 0.000 2.337 503 I HA 0.113 4.292 4.170 0.016 0.000 0.291 503 I C 0.381 176.445 176.117 -0.089 0.000 1.046 503 I CA -0.381 60.883 61.300 -0.060 0.000 1.324 503 I CB 0.646 38.614 38.000 -0.053 0.000 1.409 503 I HN 0.410 nan 8.210 nan 0.000 0.494 504 K N 7.957 128.292 120.400 -0.108 0.000 2.293 504 K HA 0.601 4.931 4.320 0.016 0.000 0.267 504 K C -1.514 174.918 176.600 -0.280 0.000 1.010 504 K CA -0.409 55.752 56.287 -0.210 0.000 0.875 504 K CB 1.087 33.474 32.500 -0.190 0.000 1.106 504 K HN 0.595 nan 8.250 nan 0.000 0.450 505 L N 5.233 126.264 121.223 -0.320 0.000 2.322 505 L HA 0.400 4.750 4.340 0.016 0.000 0.281 505 L C -0.899 175.708 176.870 -0.439 0.000 1.014 505 L CA -1.239 53.435 54.840 -0.277 0.000 0.815 505 L CB 1.121 43.102 42.059 -0.129 0.000 1.247 505 L HN 0.670 nan 8.230 nan 0.000 0.421 506 Y N 1.772 122.065 120.300 -0.012 0.000 2.556 506 Y HA 0.203 4.762 4.550 0.017 0.000 0.352 506 Y C 0.586 176.484 175.900 -0.004 0.000 1.006 506 Y CA -0.295 57.797 58.100 -0.013 0.000 1.277 506 Y CB 0.395 38.850 38.460 -0.009 0.000 1.136 506 Y HN 0.515 nan 8.280 nan 0.000 0.523 507 E N 1.595 121.840 120.200 0.075 0.000 2.349 507 E HA 0.273 4.633 4.350 0.016 0.000 0.265 507 E C -0.499 176.142 176.600 0.068 0.000 1.064 507 E CA -0.405 56.031 56.400 0.059 0.000 0.886 507 E CB 0.958 30.667 29.700 0.014 0.000 1.036 507 E HN 0.503 nan 8.360 nan 0.000 0.413 508 S N 2.548 118.298 115.700 0.084 0.000 2.508 508 S HA 0.263 4.743 4.470 0.016 0.000 0.284 508 S C 0.628 175.259 174.600 0.052 0.000 1.192 508 S CA -0.528 57.718 58.200 0.076 0.000 1.070 508 S CB 0.594 63.855 63.200 0.103 0.000 1.004 508 S HN 0.553 nan 8.310 nan 0.000 0.493 509 L N 4.326 125.567 121.223 0.030 0.000 2.556 509 L HA 0.469 4.819 4.340 0.016 0.000 0.226 509 L C 1.237 178.212 176.870 0.175 0.000 1.089 509 L CA 0.533 55.399 54.840 0.044 0.000 0.864 509 L CB -0.170 41.794 42.059 -0.159 0.000 1.067 509 L HN 0.921 nan 8.230 nan 0.000 0.477 510 G N 0.242 109.162 108.800 0.201 0.000 2.315 510 G HA2 0.012 3.982 3.960 0.016 0.000 0.296 510 G HA3 0.012 3.982 3.960 0.016 0.000 0.296 510 G C -1.029 173.987 174.900 0.194 0.000 1.289 510 G CA -0.599 44.598 45.100 0.162 0.000 0.996 510 G HN -0.085 nan 8.290 nan 0.000 0.487 511 I N -0.858 119.759 120.570 0.078 0.000 2.713 511 I HA 0.513 4.693 4.170 0.016 0.000 0.300 511 I C 0.704 176.700 176.117 -0.201 0.000 1.009 511 I CA -0.709 60.586 61.300 -0.009 0.000 1.305 511 I CB 1.080 39.056 38.000 -0.039 0.000 1.430 511 I HN 0.595 nan 8.210 nan 0.000 0.546 512 K N 2.709 122.801 120.400 -0.514 0.000 2.401 512 K HA 0.030 4.360 4.320 0.016 0.000 0.278 512 K C -0.266 176.123 176.600 -0.352 0.000 1.018 512 K CA -0.379 55.403 56.287 -0.842 0.000 0.981 512 K CB 0.590 32.553 32.500 -0.895 0.000 0.933 512 K HN 0.471 nan 8.250 nan 0.000 0.477 513 Q N 2.804 122.453 119.800 -0.252 0.000 2.296 513 Q HA 0.123 4.473 4.340 0.016 0.000 0.263 513 Q C -0.162 175.802 176.000 -0.060 0.000 1.026 513 Q CA -0.157 55.593 55.803 -0.088 0.000 0.912 513 Q CB 0.729 29.457 28.738 -0.018 0.000 1.198 513 Q HN 0.402 nan 8.270 nan 0.000 0.407 514 V N 0.620 120.532 119.914 -0.003 0.000 2.975 514 V HA 0.501 4.631 4.120 0.016 0.000 0.318 514 V C -0.455 175.802 176.094 0.272 0.000 1.077 514 V CA -1.283 61.066 62.300 0.082 0.000 1.000 514 V CB 1.268 33.062 31.823 -0.048 0.000 1.066 514 V HN 0.644 nan 8.190 nan 0.000 0.452 515 Y N 0.930 121.336 120.300 0.177 0.000 2.308 515 Y HA 0.635 5.194 4.550 0.015 0.000 0.329 515 Y C -0.102 175.947 175.900 0.249 0.000 1.111 515 Y CA -0.622 57.581 58.100 0.171 0.000 1.179 515 Y CB 1.691 40.216 38.460 0.108 0.000 1.201 515 Y HN 0.529 nan 8.280 nan 0.000 0.483 516 V N 6.623 126.261 119.914 -0.461 0.000 2.288 516 V HA 0.132 4.261 4.120 0.016 0.000 0.266 516 V C -0.015 175.692 176.094 -0.645 0.000 1.048 516 V CA -0.865 61.167 62.300 -0.447 0.000 0.842 516 V CB 0.669 32.251 31.823 -0.401 0.000 1.064 516 V HN 0.761 nan 8.190 nan 0.000 0.472 517 E N 3.511 123.554 120.200 -0.262 0.000 2.376 517 E HA 0.013 4.373 4.350 0.016 0.000 0.266 517 E C -0.291 176.139 176.600 -0.283 0.000 1.009 517 E CA -0.428 55.849 56.400 -0.206 0.000 0.902 517 E CB 0.746 30.450 29.700 0.006 0.000 0.972 517 E HN 0.719 nan 8.360 nan 0.000 0.439 518 D N 3.534 123.705 120.400 -0.381 0.000 2.382 518 D HA -0.035 4.615 4.640 0.016 0.000 0.245 518 D C -0.460 175.544 176.300 -0.493 0.000 1.120 518 D CA 0.166 54.011 54.000 -0.258 0.000 0.890 518 D CB 0.346 41.053 40.800 -0.156 0.000 1.201 518 D HN 0.423 nan 8.370 nan 0.000 0.433 519 F N 0.564 120.564 119.950 0.084 0.000 2.825 519 F HA 0.158 4.690 4.527 0.009 0.000 0.322 519 F C 0.764 176.667 175.800 0.172 0.000 1.127 519 F CA -0.491 57.593 58.000 0.141 0.000 1.164 519 F CB 0.270 39.385 39.000 0.190 0.000 1.101 519 F HN 0.215 nan 8.300 nan 0.000 0.529 520 E N 2.822 123.167 120.200 0.241 0.000 2.311 520 E HA -0.021 4.339 4.350 0.016 0.000 0.247 520 E C -0.635 176.179 176.600 0.355 0.000 1.215 520 E CA 0.617 57.158 56.400 0.235 0.000 0.957 520 E CB -0.529 29.271 29.700 0.165 0.000 1.020 520 E HN 0.269 nan 8.360 nan 0.000 0.461 521 H N 1.466 120.610 119.070 0.124 0.000 4.213 521 H HA -0.091 4.472 4.556 0.011 0.000 0.363 521 H C -0.573 174.830 175.328 0.125 0.000 0.918 521 H CA 0.087 56.195 56.048 0.100 0.000 1.096 521 H CB -0.273 29.526 29.762 0.061 0.000 1.272 521 H HN 0.384 nan 8.280 nan 0.000 0.359 522 K N 1.216 121.739 120.400 0.205 0.000 6.471 522 K HA -0.034 4.296 4.320 0.016 0.000 0.806 522 K C -0.493 176.200 176.600 0.155 0.000 1.158 522 K CA 0.336 56.736 56.287 0.187 0.000 0.915 522 K CB -0.012 32.628 32.500 0.233 0.000 1.188 522 K HN 0.566 nan 8.250 nan 0.000 0.508 523 S N 3.226 118.986 115.700 0.099 0.000 2.998 523 S HA -0.037 4.443 4.470 0.016 0.000 0.348 523 S C 1.380 175.987 174.600 0.011 0.000 1.210 523 S CA 0.322 58.553 58.200 0.051 0.000 1.118 523 S CB -0.377 62.826 63.200 0.006 0.000 0.832 523 S HN 0.529 nan 8.310 nan 0.000 0.516 524 F N 3.819 123.711 119.950 -0.097 0.000 2.192 524 F HA -0.189 4.345 4.527 0.012 0.000 0.301 524 F C 2.396 178.033 175.800 -0.273 0.000 1.079 524 F CA 1.779 59.634 58.000 -0.242 0.000 1.303 524 F CB -0.714 38.135 39.000 -0.252 0.000 1.024 524 F HN 0.665 nan 8.300 nan 0.000 0.494 525 S N 0.542 116.090 115.700 -0.253 0.000 2.359 525 S HA -0.269 4.211 4.470 0.016 0.000 0.224 525 S C 2.141 176.513 174.600 -0.379 0.000 1.035 525 S CA 1.934 59.957 58.200 -0.295 0.000 1.018 525 S CB -0.413 62.729 63.200 -0.097 0.000 0.876 525 S HN 0.576 nan 8.310 nan 0.000 0.448 526 K N 2.380 122.618 120.400 -0.271 0.000 2.002 526 K HA 0.220 4.550 4.320 0.016 0.000 0.209 526 K C 2.102 178.433 176.600 -0.448 0.000 1.048 526 K CA 1.802 57.939 56.287 -0.251 0.000 0.930 526 K CB -1.614 30.826 32.500 -0.100 0.000 0.714 526 K HN 0.284 nan 8.250 nan 0.000 0.438 527 A N 1.760 124.201 122.820 -0.630 0.000 1.903 527 A HA -0.272 4.057 4.320 0.016 0.000 0.219 527 A C 2.271 179.271 177.584 -0.973 0.000 1.191 527 A CA 2.394 53.809 52.037 -1.037 0.000 0.638 527 A CB -0.764 17.557 19.000 -1.131 0.000 0.823 527 A HN 0.489 nan 8.150 nan 0.000 0.451 528 K N -0.321 119.375 120.400 -1.173 0.000 2.013 528 K HA -0.286 4.044 4.320 0.016 0.000 0.225 528 K C 2.086 178.416 176.600 -0.450 0.000 1.056 528 K CA 2.280 58.077 56.287 -0.817 0.000 0.971 528 K CB -0.370 31.641 32.500 -0.816 0.000 0.731 528 K HN 0.416 nan 8.250 nan 0.000 0.450 529 K N -0.061 120.114 120.400 -0.375 0.000 2.127 529 K HA -0.216 4.114 4.320 0.016 0.000 0.208 529 K C 2.026 178.535 176.600 -0.152 0.000 1.047 529 K CA 1.371 57.533 56.287 -0.209 0.000 0.927 529 K CB -0.201 32.201 32.500 -0.162 0.000 0.716 529 K HN 0.338 nan 8.250 nan 0.000 0.450 530 A N 1.549 124.243 122.820 -0.210 0.000 1.836 530 A HA -0.158 4.172 4.320 0.016 0.000 0.212 530 A C 2.094 179.669 177.584 -0.014 0.000 1.243 530 A CA 1.247 53.235 52.037 -0.081 0.000 0.620 530 A CB -1.055 17.891 19.000 -0.090 0.000 0.889 530 A HN 0.222 nan 8.150 nan 0.000 0.463 531 L N -0.635 120.552 121.223 -0.059 0.000 2.119 531 L HA -0.388 3.962 4.340 0.016 0.000 0.226 531 L C 2.610 179.647 176.870 0.279 0.000 1.093 531 L CA 2.344 57.270 54.840 0.143 0.000 0.806 531 L CB -0.944 41.080 42.059 -0.058 0.000 0.902 531 L HN 0.588 nan 8.230 nan 0.000 0.444 532 E N -0.305 119.946 120.200 0.084 0.000 1.998 532 E HA -0.161 4.199 4.350 0.016 0.000 0.195 532 E C 0.969 177.599 176.600 0.049 0.000 0.994 532 E CA 0.167 56.611 56.400 0.073 0.000 0.835 532 E CB -0.178 29.523 29.700 0.000 0.000 0.786 532 E HN 0.234 nan 8.360 nan 0.000 0.467 533 E N 2.157 122.364 120.200 0.012 0.000 3.102 533 E HA -0.183 4.177 4.350 0.016 0.000 0.235 533 E C -0.484 176.138 176.600 0.036 0.000 0.995 533 E CA 0.839 57.245 56.400 0.010 0.000 0.950 533 E CB -0.187 29.513 29.700 0.000 0.000 0.905 533 E HN 0.282 nan 8.360 nan 0.000 0.553 534 K N 1.755 122.157 120.400 0.003 0.000 10.325 534 K HA -0.106 4.224 4.320 0.016 0.000 1.164 534 K C 0.833 177.336 176.600 -0.162 0.000 1.236 534 K CA 0.818 57.089 56.287 -0.027 0.000 0.781 534 K CB -1.539 31.016 32.500 0.091 0.000 1.473 534 K HN 0.447 nan 8.250 nan 0.000 0.435 535 G N 0.079 108.586 108.800 -0.489 0.000 2.863 535 G HA2 -0.135 3.835 3.960 0.016 0.000 0.217 535 G HA3 -0.135 3.835 3.960 0.016 0.000 0.217 535 G C 0.480 175.154 174.900 -0.378 0.000 1.315 535 G CA 1.652 46.299 45.100 -0.754 0.000 0.796 535 G HN 0.436 nan 8.290 nan 0.000 0.669 536 F N 1.419 121.374 119.950 0.008 0.000 2.375 536 F HA 0.494 5.031 4.527 0.017 0.000 0.313 536 F C 0.902 176.711 175.800 0.015 0.000 1.176 536 F CA -1.112 56.897 58.000 0.014 0.000 1.142 536 F CB 0.429 39.446 39.000 0.027 0.000 1.275 536 F HN 0.167 nan 8.300 nan 0.000 0.544 537 K N 0.124 120.664 120.400 0.234 0.000 2.123 537 K HA 0.739 5.069 4.320 0.016 0.000 0.248 537 K C -1.336 175.370 176.600 0.177 0.000 0.969 537 K CA -0.647 55.733 56.287 0.155 0.000 0.882 537 K CB 1.840 34.398 32.500 0.097 0.000 1.080 537 K HN 0.480 nan 8.250 nan 0.000 0.441 538 V N 1.536 121.544 119.914 0.158 0.000 2.588 538 V HA 0.310 4.440 4.120 0.016 0.000 0.304 538 V C -0.641 175.585 176.094 0.220 0.000 1.042 538 V CA -0.776 61.664 62.300 0.235 0.000 0.877 538 V CB 1.652 33.590 31.823 0.192 0.000 0.996 538 V HN 0.789 nan 8.190 nan 0.000 0.425 539 E N 2.348 122.692 120.200 0.240 0.000 2.212 539 E HA 0.759 5.118 4.350 0.016 0.000 0.268 539 E C -0.846 175.852 176.600 0.164 0.000 0.902 539 E CA -0.430 56.062 56.400 0.154 0.000 0.779 539 E CB 2.310 32.058 29.700 0.080 0.000 1.172 539 E HN 0.800 nan 8.360 nan 0.000 0.409 540 S N 2.145 117.864 115.700 0.032 0.000 2.556 540 S HA 0.606 5.086 4.470 0.016 0.000 0.271 540 S C -1.025 173.489 174.600 -0.143 0.000 1.135 540 S CA -1.080 57.052 58.200 -0.114 0.000 0.858 540 S CB 1.890 64.788 63.200 -0.503 0.000 1.114 540 S HN 0.514 nan 8.310 nan 0.000 0.468 541 K N 0.963 121.269 120.400 -0.157 0.000 2.433 541 K HA 0.596 4.926 4.320 0.016 0.000 0.252 541 K C -1.354 175.139 176.600 -0.179 0.000 1.015 541 K CA -0.857 55.342 56.287 -0.146 0.000 0.860 541 K CB 1.764 34.205 32.500 -0.098 0.000 1.359 541 K HN 0.709 nan 8.250 nan 0.000 0.452 542 E N 1.322 121.420 120.200 -0.171 0.000 2.166 542 E HA 0.237 4.597 4.350 0.016 0.000 0.275 542 E C -0.954 175.521 176.600 -0.208 0.000 0.941 542 E CA -0.656 55.623 56.400 -0.202 0.000 0.784 542 E CB 2.053 31.621 29.700 -0.220 0.000 1.115 542 E HN 0.461 nan 8.360 nan 0.000 0.399 543 E N 1.631 121.712 120.200 -0.198 0.000 2.299 543 E HA 0.290 4.650 4.350 0.016 0.000 0.265 543 E C -0.995 175.484 176.600 -0.202 0.000 0.911 543 E CA -0.815 55.480 56.400 -0.174 0.000 0.789 543 E CB 1.693 31.346 29.700 -0.078 0.000 1.246 543 E HN 0.396 nan 8.360 nan 0.000 0.427 544 Y N 0.826 121.109 120.300 -0.028 0.000 2.359 544 Y HA 0.198 4.756 4.550 0.013 0.000 0.330 544 Y C 0.635 176.521 175.900 -0.023 0.000 1.143 544 Y CA 0.319 58.405 58.100 -0.024 0.000 1.318 544 Y CB 1.341 39.790 38.460 -0.018 0.000 1.234 544 Y HN 0.247 nan 8.280 nan 0.000 0.522 545 S N 2.292 118.089 115.700 0.162 0.000 2.575 545 S HA 0.285 4.765 4.470 0.016 0.000 0.278 545 S C -1.306 173.332 174.600 0.065 0.000 1.139 545 S CA -0.986 57.261 58.200 0.078 0.000 0.954 545 S CB 0.723 63.939 63.200 0.027 0.000 1.054 545 S HN 0.653 nan 8.310 nan 0.000 0.483 546 D N 4.059 124.484 120.400 0.042 0.000 3.163 546 D HA 0.299 4.949 4.640 0.016 0.000 0.284 546 D C -0.685 175.630 176.300 0.025 0.000 1.368 546 D CA -0.035 53.982 54.000 0.028 0.000 0.895 546 D CB 0.487 41.295 40.800 0.013 0.000 1.061 546 D HN 0.634 nan 8.370 nan 0.000 0.496 547 D N -0.113 120.302 120.400 0.024 0.000 2.672 547 D HA 0.205 4.855 4.640 0.016 0.000 0.321 547 D C -0.226 176.082 176.300 0.014 0.000 1.496 547 D CA -0.075 53.941 54.000 0.027 0.000 0.901 547 D CB 1.010 41.827 40.800 0.028 0.000 1.441 547 D HN 0.080 nan 8.370 nan 0.000 0.423 548 I N 1.654 122.220 120.570 -0.005 0.000 2.622 548 I HA 0.080 4.260 4.170 0.016 0.000 0.283 548 I C -1.005 175.099 176.117 -0.022 0.000 1.202 548 I CA -0.698 60.570 61.300 -0.053 0.000 1.075 548 I CB 1.812 39.725 38.000 -0.146 0.000 1.274 548 I HN -0.157 nan 8.210 nan 0.000 0.450 549 D N 6.149 126.549 120.400 0.000 0.000 2.648 549 D HA -0.118 4.532 4.640 0.016 0.000 0.229 549 D C 0.579 176.889 176.300 0.018 0.000 1.119 549 D CA 0.637 54.649 54.000 0.020 0.000 0.850 549 D CB 0.982 41.801 40.800 0.033 0.000 1.169 549 D HN 0.564 nan 8.370 nan 0.000 0.489 550 E N 1.144 121.360 120.200 0.027 0.000 2.901 550 E HA -0.051 4.309 4.350 0.016 0.000 0.225 550 E C 0.846 177.458 176.600 0.019 0.000 1.184 550 E CA 0.425 56.840 56.400 0.026 0.000 0.933 550 E CB -0.633 29.090 29.700 0.038 0.000 1.021 550 E HN 0.755 nan 8.360 nan 0.000 0.517 551 G N 3.691 112.497 108.800 0.011 0.000 2.485 551 G HA2 -0.155 3.815 3.960 0.016 0.000 0.181 551 G HA3 -0.155 3.815 3.960 0.016 0.000 0.181 551 G C 0.147 175.081 174.900 0.058 0.000 0.999 551 G CA -0.045 45.074 45.100 0.031 0.000 0.721 551 G HN 0.517 nan 8.290 nan 0.000 0.486 552 D N -0.319 120.102 120.400 0.036 0.000 2.342 552 D HA 0.579 5.229 4.640 0.016 0.000 0.284 552 D C 0.371 176.703 176.300 0.054 0.000 1.198 552 D CA -0.048 53.983 54.000 0.052 0.000 1.061 552 D CB 0.701 41.506 40.800 0.008 0.000 1.130 552 D HN 0.128 nan 8.370 nan 0.000 0.541 553 V N 0.734 120.673 119.914 0.043 0.000 2.531 553 V HA 0.202 4.332 4.120 0.016 0.000 0.301 553 V C 1.007 177.100 176.094 -0.002 0.000 1.034 553 V CA -0.411 61.945 62.300 0.094 0.000 0.865 553 V CB 1.752 33.743 31.823 0.280 0.000 0.995 553 V HN 0.371 nan 8.190 nan 0.000 0.424 554 I N 2.751 123.313 120.570 -0.014 0.000 2.277 554 I HA 0.015 4.195 4.170 0.016 0.000 0.243 554 I C 0.918 177.034 176.117 -0.002 0.000 1.094 554 I CA 0.997 62.272 61.300 -0.043 0.000 1.393 554 I CB 0.171 38.144 38.000 -0.045 0.000 1.078 554 I HN 0.738 nan 8.210 nan 0.000 0.417 555 S N -0.145 115.567 115.700 0.020 0.000 2.607 555 S HA 0.627 5.107 4.470 0.016 0.000 0.273 555 S C -0.875 173.705 174.600 -0.033 0.000 1.148 555 S CA -0.878 57.324 58.200 0.004 0.000 0.833 555 S CB 2.173 65.357 63.200 -0.028 0.000 1.130 555 S HN 0.256 nan 8.310 nan 0.000 0.470 556 Q N -0.097 119.641 119.800 -0.104 0.000 2.315 556 Q HA 0.701 5.051 4.340 0.016 0.000 0.273 556 Q C 0.173 176.009 176.000 -0.273 0.000 1.053 556 Q CA -0.736 54.886 55.803 -0.301 0.000 0.817 556 Q CB 1.884 30.426 28.738 -0.327 0.000 1.326 556 Q HN 0.567 nan 8.270 nan 0.000 0.423 557 S N 2.320 117.791 115.700 -0.383 0.000 2.355 557 S HA 0.151 4.631 4.470 0.016 0.000 0.210 557 S C -1.488 172.999 174.600 -0.189 0.000 1.035 557 S CA 0.684 58.732 58.200 -0.253 0.000 1.011 557 S CB -0.618 62.424 63.200 -0.263 0.000 1.000 557 S HN 0.768 nan 8.310 nan 0.000 0.423 558 P HA 0.280 nan 4.420 nan 0.000 0.279 558 P C -1.211 175.988 177.300 -0.168 0.000 1.318 558 P CA -0.060 62.948 63.100 -0.154 0.000 0.819 558 P CB 0.241 31.850 31.700 -0.151 0.000 0.927 559 K N 3.166 123.492 120.400 -0.124 0.000 2.258 559 K HA 0.065 4.395 4.320 0.016 0.000 0.266 559 K C 1.392 177.916 176.600 -0.127 0.000 1.204 559 K CA 0.055 56.279 56.287 -0.105 0.000 1.206 559 K CB -0.574 31.885 32.500 -0.069 0.000 0.854 559 K HN 0.619 nan 8.250 nan 0.000 0.453 560 G N 2.893 111.602 108.800 -0.152 0.000 3.597 560 G HA2 -0.273 3.697 3.960 0.016 0.000 0.243 560 G HA3 -0.273 3.697 3.960 0.016 0.000 0.243 560 G C 0.190 174.944 174.900 -0.244 0.000 1.275 560 G CA 0.549 45.517 45.100 -0.220 0.000 0.878 560 G HN 0.959 nan 8.290 nan 0.000 0.611 561 K N -2.095 118.015 120.400 -0.484 0.000 3.020 561 K HA -0.214 4.116 4.320 0.016 0.000 0.266 561 K C 0.398 176.969 176.600 -0.048 0.000 1.067 561 K CA 1.564 57.682 56.287 -0.281 0.000 0.780 561 K CB -2.179 30.368 32.500 0.077 0.000 1.220 561 K HN 0.862 nan 8.250 nan 0.000 0.483 562 S N -0.778 114.858 115.700 -0.108 0.000 2.748 562 S HA 0.805 5.284 4.470 0.016 0.000 0.299 562 S C 0.280 174.891 174.600 0.018 0.000 1.119 562 S CA -0.463 57.739 58.200 0.004 0.000 0.997 562 S CB 1.933 65.137 63.200 0.006 0.000 1.223 562 S HN 0.822 nan 8.310 nan 0.000 0.541 563 V N -1.100 118.868 119.914 0.089 0.000 2.876 563 V HA 0.907 5.037 4.120 0.016 0.000 0.312 563 V C -1.474 174.676 176.094 0.094 0.000 1.085 563 V CA -0.830 61.551 62.300 0.135 0.000 0.945 563 V CB 1.104 33.033 31.823 0.176 0.000 1.017 563 V HN 1.082 nan 8.190 nan 0.000 0.428 564 D N 1.670 122.139 120.400 0.116 0.000 4.113 564 D HA 0.415 5.065 4.640 0.016 0.000 0.322 564 D C -0.071 176.256 176.300 0.045 0.000 1.576 564 D CA -0.666 53.380 54.000 0.076 0.000 0.977 564 D CB 0.728 41.580 40.800 0.087 0.000 1.429 564 D HN 0.550 nan 8.370 nan 0.000 0.645 565 E N -0.247 119.975 120.200 0.037 0.000 3.565 565 E HA 0.460 4.820 4.350 0.016 0.000 0.475 565 E C 0.591 177.129 176.600 -0.104 0.000 0.425 565 E CA -0.761 55.617 56.400 -0.037 0.000 2.837 565 E CB -0.019 29.671 29.700 -0.018 0.000 2.245 565 E HN 0.420 nan 8.360 nan 0.000 0.509 566 G N 0.780 109.514 108.800 -0.109 0.000 3.709 566 G HA2 0.132 4.101 3.960 0.016 0.000 0.272 566 G HA3 0.132 4.101 3.960 0.016 0.000 0.272 566 G C 0.038 174.943 174.900 0.007 0.000 1.259 566 G CA -0.275 44.732 45.100 -0.155 0.000 1.512 566 G HN 0.163 nan 8.290 nan 0.000 0.625 567 S N -0.250 115.528 115.700 0.130 0.000 2.587 567 S HA 0.352 4.832 4.470 0.016 0.000 0.252 567 S C 0.472 175.201 174.600 0.215 0.000 1.282 567 S CA -0.095 58.202 58.200 0.160 0.000 0.977 567 S CB 0.337 63.626 63.200 0.149 0.000 1.015 567 S HN 0.244 nan 8.310 nan 0.000 0.557 568 T N 1.697 116.332 114.554 0.136 0.000 2.815 568 T HA 0.488 4.848 4.350 0.016 0.000 0.289 568 T C -0.684 174.041 174.700 0.040 0.000 1.000 568 T CA -0.514 61.650 62.100 0.107 0.000 0.958 568 T CB 0.477 69.385 68.868 0.066 0.000 0.944 568 T HN 0.264 nan 8.240 nan 0.000 0.442 569 I N 2.899 123.493 120.570 0.039 0.000 2.331 569 I HA 0.377 4.556 4.170 0.016 0.000 0.292 569 I C 0.558 176.635 176.117 -0.067 0.000 0.998 569 I CA -0.615 60.623 61.300 -0.103 0.000 1.267 569 I CB 0.991 38.881 38.000 -0.184 0.000 1.386 569 I HN 0.532 nan 8.210 nan 0.000 0.476 570 S N 6.420 121.983 115.700 -0.229 0.000 2.489 570 S HA 0.699 5.179 4.470 0.016 0.000 0.291 570 S C -0.621 173.716 174.600 -0.438 0.000 1.151 570 S CA -0.325 57.775 58.200 -0.167 0.000 1.082 570 S CB 0.904 64.042 63.200 -0.104 0.000 1.019 570 S HN 0.284 nan 8.310 nan 0.000 0.492 571 F N 1.074 120.983 119.950 -0.068 0.000 2.540 571 F HA 0.479 5.019 4.527 0.020 0.000 0.317 571 F C -0.287 175.399 175.800 -0.190 0.000 1.104 571 F CA -0.953 56.979 58.000 -0.113 0.000 0.913 571 F CB 1.564 40.460 39.000 -0.174 0.000 1.170 571 F HN 0.177 nan 8.300 nan 0.000 0.450 572 V N 4.196 124.114 119.914 0.008 0.000 2.350 572 V HA 0.404 4.533 4.120 0.016 0.000 0.276 572 V C -0.423 175.625 176.094 -0.076 0.000 1.028 572 V CA -0.741 61.524 62.300 -0.060 0.000 0.860 572 V CB 1.201 32.992 31.823 -0.054 0.000 0.990 572 V HN 0.495 nan 8.190 nan 0.000 0.453 573 V N 4.186 123.996 119.914 -0.173 0.000 2.370 573 V HA 0.307 4.437 4.120 0.016 0.000 0.283 573 V C 0.716 176.730 176.094 -0.133 0.000 1.023 573 V CA -0.356 61.833 62.300 -0.184 0.000 0.857 573 V CB 1.851 33.453 31.823 -0.369 0.000 0.985 573 V HN 0.962 nan 8.190 nan 0.000 0.443 574 S N 3.853 119.503 115.700 -0.084 0.000 2.673 574 S HA -0.050 4.430 4.470 0.016 0.000 0.308 574 S C 1.147 175.701 174.600 -0.077 0.000 1.246 574 S CA 0.135 58.295 58.200 -0.066 0.000 1.077 574 S CB 0.227 63.406 63.200 -0.034 0.000 0.814 574 S HN 0.852 nan 8.310 nan 0.000 0.503 575 K N 4.517 124.843 120.400 -0.123 0.000 2.365 575 K HA 0.347 4.677 4.320 0.016 0.000 0.197 575 K C 0.801 177.360 176.600 -0.068 0.000 1.042 575 K CA 1.009 57.163 56.287 -0.222 0.000 0.987 575 K CB -0.245 31.906 32.500 -0.582 0.000 0.779 575 K HN 0.994 nan 8.250 nan 0.000 0.484 576 G N 0.000 108.852 108.800 0.087 0.000 5.446 576 G HA2 0.000 3.970 3.960 0.016 0.000 0.244 576 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 576 G CA 0.000 45.218 45.100 0.196 0.000 0.502 576 G HN 0.000 nan 8.290 nan 0.000 0.925