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 2wct_1_A DATA FIRST_RESID 389 DATA SEQUENCE KIKACIDEVT TTLEETKFLT NKLLLFADIN GKLYHDSQNM LRGEDMSFLE DATA SEQUENCE KDAPYMVGDV ITSGDITCVV IPSKKAGGTT EMLSRALKKV PVDEYITTYP DATA SEQUENCE GQGcAGYTLE EAKTALKKCK SAFYVLPSXX XXXXXEILGT VSWNLREMLA DATA SEQUENCE HAEETRKLMP ICMDVRAIMA TIQRKYKGIK IQEGIVDYGV RFFFYTSKEP DATA SEQUENCE VASIITKLNS LNEPLVTMPI GYVTHGFNLE EAARcMRSLR APAVVSVSSP DATA SEQUENCE DAVTTYNGYL TSSS 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 389 K HA 0.000 nan 4.320 nan 0.000 0.191 389 K C 0.000 176.653 176.600 0.088 0.000 0.988 389 K CA 0.000 56.331 56.287 0.074 0.000 0.838 389 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 390 I N 3.808 124.441 120.570 0.105 0.000 2.389 390 I HA -0.015 4.112 4.170 -0.072 0.000 0.295 390 I C 1.402 177.494 176.117 -0.042 0.000 1.117 390 I CA -0.045 61.292 61.300 0.063 0.000 1.317 390 I CB 0.436 38.481 38.000 0.074 0.000 1.431 390 I HN 0.559 nan 8.210 nan 0.000 0.521 391 K N 5.425 125.712 120.400 -0.187 0.000 2.025 391 K HA 0.095 4.372 4.320 -0.072 0.000 0.207 391 K C 0.448 177.004 176.600 -0.073 0.000 1.049 391 K CA 1.177 57.339 56.287 -0.208 0.000 0.933 391 K CB 0.237 32.442 32.500 -0.491 0.000 0.714 391 K HN 0.753 nan 8.250 nan 0.000 0.438 392 A N -1.691 121.090 122.820 -0.066 0.000 2.610 392 A HA 0.515 4.792 4.320 -0.072 0.000 0.291 392 A C -1.624 176.010 177.584 0.083 0.000 1.086 392 A CA -0.704 51.382 52.037 0.081 0.000 0.677 392 A CB 1.332 20.463 19.000 0.218 0.000 1.278 392 A HN 0.182 nan 8.150 nan 0.000 0.414 393 C N 1.609 120.964 119.300 0.091 0.000 2.340 393 C HA 0.694 5.111 4.460 -0.072 0.000 0.323 393 C C -0.368 174.673 174.990 0.084 0.000 1.260 393 C CA -0.660 58.407 59.018 0.082 0.000 1.464 393 C CB -1.008 26.789 27.740 0.095 0.000 2.156 393 C HN 0.662 nan 8.230 nan 0.000 0.476 394 I N 5.705 126.320 120.570 0.075 0.000 2.587 394 I HA 0.151 4.278 4.170 -0.072 0.000 0.284 394 I C 1.192 177.341 176.117 0.054 0.000 1.134 394 I CA 1.141 62.477 61.300 0.061 0.000 1.410 394 I CB 0.340 38.368 38.000 0.047 0.000 1.392 394 I HN 0.674 nan 8.210 nan 0.000 0.545 395 D N 4.385 124.812 120.400 0.046 0.000 2.516 395 D HA 0.009 4.606 4.640 -0.072 0.000 0.241 395 D C 0.877 177.194 176.300 0.029 0.000 1.246 395 D CA 0.191 54.215 54.000 0.040 0.000 0.808 395 D CB 0.591 41.416 40.800 0.042 0.000 1.147 395 D HN 0.637 nan 8.370 nan 0.000 0.527 396 E N -0.526 119.689 120.200 0.025 0.000 4.223 396 E HA -0.164 4.143 4.350 -0.072 0.000 0.379 396 E C -0.590 176.021 176.600 0.018 0.000 0.610 396 E CA 0.902 57.312 56.400 0.017 0.000 1.397 396 E CB -1.006 28.702 29.700 0.013 0.000 1.803 396 E HN 0.260 nan 8.360 nan 0.000 0.385 397 V N -1.650 118.278 119.914 0.023 0.000 2.775 397 V HA 0.479 4.556 4.120 -0.072 0.000 0.295 397 V C 0.238 176.350 176.094 0.031 0.000 1.226 397 V CA -0.142 62.173 62.300 0.024 0.000 0.934 397 V CB 1.353 33.188 31.823 0.020 0.000 1.056 397 V HN 0.092 nan 8.190 nan 0.000 0.436 398 T N -0.889 113.686 114.554 0.035 0.000 3.269 398 T HA 0.409 4.716 4.350 -0.072 0.000 0.269 398 T C 0.332 175.055 174.700 0.039 0.000 0.993 398 T CA 0.257 62.377 62.100 0.033 0.000 0.909 398 T CB -0.446 68.441 68.868 0.031 0.000 1.115 398 T HN 1.171 nan 8.240 nan 0.000 0.543 399 T N 0.114 114.692 114.554 0.041 0.000 2.949 399 T HA 0.620 4.927 4.350 -0.072 0.000 0.300 399 T C -0.235 174.480 174.700 0.025 0.000 0.988 399 T CA -0.772 61.353 62.100 0.042 0.000 0.993 399 T CB 1.535 70.447 68.868 0.074 0.000 0.984 399 T HN 0.357 nan 8.240 nan 0.000 0.442 400 T N 0.614 115.169 114.554 0.001 0.000 2.942 400 T HA 0.553 4.860 4.350 -0.072 0.000 0.289 400 T C 1.092 175.759 174.700 -0.056 0.000 1.044 400 T CA -1.020 61.069 62.100 -0.019 0.000 1.023 400 T CB 1.632 70.488 68.868 -0.020 0.000 1.123 400 T HN 0.364 nan 8.240 nan 0.000 0.512 401 L N 0.991 122.178 121.223 -0.060 0.000 2.046 401 L HA -0.040 4.257 4.340 -0.072 0.000 0.208 401 L C 2.488 179.262 176.870 -0.160 0.000 1.077 401 L CA 1.788 56.575 54.840 -0.088 0.000 0.747 401 L CB -0.921 41.101 42.059 -0.062 0.000 0.896 401 L HN 0.811 nan 8.230 nan 0.000 0.432 402 E N -0.441 119.660 120.200 -0.164 0.000 2.150 402 E HA -0.278 4.030 4.350 -0.072 0.000 0.193 402 E C 1.956 178.306 176.600 -0.417 0.000 0.985 402 E CA 1.398 57.646 56.400 -0.254 0.000 0.814 402 E CB -0.518 29.082 29.700 -0.166 0.000 0.752 402 E HN 0.750 nan 8.360 nan 0.000 0.466 403 E N 1.079 121.131 120.200 -0.245 0.000 2.107 403 E HA -0.119 4.188 4.350 -0.072 0.000 0.191 403 E C 1.966 178.442 176.600 -0.206 0.000 0.982 403 E CA 1.730 58.035 56.400 -0.158 0.000 0.809 403 E CB 0.069 29.763 29.700 -0.011 0.000 0.756 403 E HN 0.377 nan 8.360 nan 0.000 0.459 404 T N -1.346 113.064 114.554 -0.241 0.000 2.995 404 T HA -0.004 4.303 4.350 -0.072 0.000 0.269 404 T C 1.629 176.121 174.700 -0.347 0.000 1.091 404 T CA 0.531 62.439 62.100 -0.320 0.000 1.128 404 T CB -0.089 68.572 68.868 -0.345 0.000 0.891 404 T HN 0.031 nan 8.240 nan 0.000 0.492 405 K N 0.042 120.213 120.400 -0.383 0.000 2.360 405 K HA 0.029 4.306 4.320 -0.072 0.000 0.201 405 K C 1.387 177.821 176.600 -0.278 0.000 1.046 405 K CA 0.897 56.974 56.287 -0.350 0.000 0.945 405 K CB -0.296 31.980 32.500 -0.374 0.000 0.750 405 K HN 0.372 nan 8.250 nan 0.000 0.464 406 F N 0.424 120.299 119.950 -0.124 0.000 2.259 406 F HA -0.113 4.372 4.527 -0.070 0.000 0.298 406 F C 1.984 177.710 175.800 -0.123 0.000 1.088 406 F CA 0.599 58.535 58.000 -0.105 0.000 1.358 406 F CB -0.292 38.654 39.000 -0.089 0.000 1.040 406 F HN -0.031 nan 8.300 nan 0.000 0.505 407 L N -1.097 120.115 121.223 -0.018 0.000 2.131 407 L HA 0.062 4.359 4.340 -0.072 0.000 0.206 407 L C 0.810 177.609 176.870 -0.120 0.000 1.087 407 L CA 1.541 56.317 54.840 -0.106 0.000 0.767 407 L CB -0.655 41.231 42.059 -0.288 0.000 0.917 407 L HN 0.238 nan 8.230 nan 0.000 0.441 408 T N -2.856 111.601 114.554 -0.160 0.000 2.893 408 T HA 0.195 4.502 4.350 -0.072 0.000 0.337 408 T C -0.093 174.529 174.700 -0.129 0.000 1.587 408 T CA -0.499 61.520 62.100 -0.134 0.000 1.066 408 T CB 1.268 70.062 68.868 -0.122 0.000 1.414 408 T HN -0.016 nan 8.240 nan 0.000 0.488 409 N N 0.682 119.318 118.700 -0.106 0.000 2.193 409 N HA 0.320 5.017 4.740 -0.072 0.000 0.210 409 N C -0.285 175.188 175.510 -0.061 0.000 1.215 409 N CA -0.072 52.926 53.050 -0.086 0.000 0.901 409 N CB 0.516 38.958 38.487 -0.075 0.000 1.060 409 N HN 0.459 nan 8.380 nan 0.000 0.508 410 K N 0.975 121.326 120.400 -0.081 0.000 2.451 410 K HA 0.167 4.444 4.320 -0.072 0.000 0.280 410 K C -0.590 176.062 176.600 0.087 0.000 1.020 410 K CA 0.397 56.655 56.287 -0.047 0.000 1.008 410 K CB 0.755 33.105 32.500 -0.250 0.000 0.917 410 K HN 0.115 nan 8.250 nan 0.000 0.478 411 L N 3.508 124.819 121.223 0.148 0.000 2.346 411 L HA 0.450 4.748 4.340 -0.072 0.000 0.274 411 L C -0.825 176.130 176.870 0.141 0.000 1.007 411 L CA -1.263 53.664 54.840 0.144 0.000 0.818 411 L CB 1.235 43.319 42.059 0.042 0.000 1.284 411 L HN 0.366 nan 8.230 nan 0.000 0.424 412 L N 3.911 125.135 121.223 0.001 0.000 2.295 412 L HA 0.530 4.827 4.340 -0.072 0.000 0.281 412 L C -0.700 175.792 176.870 -0.630 0.000 1.018 412 L CA 0.063 54.715 54.840 -0.314 0.000 0.841 412 L CB 0.860 42.664 42.059 -0.424 0.000 1.218 412 L HN 0.412 nan 8.230 nan 0.000 0.424 413 L N 4.227 125.122 121.223 -0.547 0.000 2.344 413 L HA 0.591 4.888 4.340 -0.072 0.000 0.272 413 L C -0.939 175.517 176.870 -0.691 0.000 1.035 413 L CA -0.632 53.872 54.840 -0.560 0.000 0.807 413 L CB 1.312 43.254 42.059 -0.194 0.000 1.237 413 L HN 0.341 nan 8.230 nan 0.000 0.442 414 F N 0.572 120.498 119.950 -0.041 0.000 2.495 414 F HA 0.788 5.272 4.527 -0.072 0.000 0.327 414 F C 0.292 176.196 175.800 0.173 0.000 1.103 414 F CA -0.614 57.349 58.000 -0.062 0.000 0.949 414 F CB 1.834 40.647 39.000 -0.312 0.000 1.142 414 F HN 0.455 nan 8.300 nan 0.000 0.457 415 A N 1.360 124.399 122.820 0.364 0.000 2.485 415 A HA 0.773 5.050 4.320 -0.072 0.000 0.292 415 A C -1.259 176.556 177.584 0.386 0.000 1.147 415 A CA -0.771 51.474 52.037 0.346 0.000 0.750 415 A CB 1.211 20.272 19.000 0.101 0.000 1.331 415 A HN 0.748 nan 8.150 nan 0.000 0.419 416 D N -0.577 119.959 120.400 0.227 0.000 2.529 416 D HA 0.412 5.009 4.640 -0.072 0.000 0.273 416 D C 1.052 177.445 176.300 0.155 0.000 1.197 416 D CA -0.663 53.442 54.000 0.175 0.000 1.070 416 D CB 0.273 41.086 40.800 0.022 0.000 1.134 416 D HN 0.155 nan 8.370 nan 0.000 0.590 417 I N 0.157 120.807 120.570 0.133 0.000 2.163 417 I HA -0.244 3.883 4.170 -0.072 0.000 0.243 417 I C 1.640 177.848 176.117 0.151 0.000 1.085 417 I CA 1.298 62.683 61.300 0.142 0.000 1.347 417 I CB -1.192 36.866 38.000 0.097 0.000 1.044 417 I HN 0.445 nan 8.210 nan 0.000 0.408 418 N N 0.751 119.509 118.700 0.098 0.000 2.289 418 N HA -0.117 4.580 4.740 -0.072 0.000 0.184 418 N C 1.639 177.219 175.510 0.118 0.000 1.016 418 N CA 1.553 54.647 53.050 0.072 0.000 0.872 418 N CB 0.062 38.569 38.487 0.032 0.000 0.973 418 N HN 0.562 nan 8.380 nan 0.000 0.433 419 G N 0.405 109.304 108.800 0.164 0.000 2.192 419 G HA2 -0.206 3.711 3.960 -0.072 0.000 0.193 419 G HA3 -0.206 3.711 3.960 -0.072 0.000 0.193 419 G C -0.002 174.938 174.900 0.068 0.000 0.999 419 G CA -0.354 44.859 45.100 0.189 0.000 0.659 419 G HN 0.273 nan 8.290 nan 0.000 0.503 420 K N 1.387 121.810 120.400 0.038 0.000 2.339 420 K HA 0.495 4.772 4.320 -0.072 0.000 0.286 420 K C 0.758 177.365 176.600 0.011 0.000 1.050 420 K CA -0.504 55.785 56.287 0.002 0.000 0.956 420 K CB 0.255 32.742 32.500 -0.022 0.000 0.990 420 K HN 0.291 nan 8.250 nan 0.000 0.475 421 L N 4.350 125.588 121.223 0.025 0.000 2.452 421 L HA 0.068 4.365 4.340 -0.072 0.000 0.267 421 L C 0.277 177.216 176.870 0.115 0.000 1.188 421 L CA -0.410 54.487 54.840 0.095 0.000 0.821 421 L CB 0.075 42.168 42.059 0.056 0.000 1.102 421 L HN 0.526 nan 8.230 nan 0.000 0.470 422 Y N 1.318 121.675 120.300 0.096 0.000 2.457 422 Y HA -0.070 4.422 4.550 -0.097 0.000 0.341 422 Y C 1.645 177.625 175.900 0.134 0.000 1.240 422 Y CA 0.355 58.535 58.100 0.133 0.000 1.437 422 Y CB 0.215 38.782 38.460 0.179 0.000 1.328 422 Y HN 0.485 nan 8.280 nan 0.000 0.588 423 H N 1.036 120.206 119.070 0.168 0.000 2.319 423 H HA -0.226 4.329 4.556 -0.001 0.000 0.297 423 H C 1.103 176.502 175.328 0.119 0.000 1.097 423 H CA 2.401 58.511 56.048 0.105 0.000 1.285 423 H CB 0.280 30.086 29.762 0.075 0.000 1.368 423 H HN 0.787 nan 8.280 nan 0.000 0.495 424 D N -0.427 120.123 120.400 0.250 0.000 2.144 424 D HA -0.087 4.510 4.640 -0.072 0.000 0.199 424 D C 2.277 178.640 176.300 0.104 0.000 0.984 424 D CA 0.999 55.098 54.000 0.165 0.000 0.834 424 D CB -0.163 40.761 40.800 0.206 0.000 0.955 424 D HN 0.233 nan 8.370 nan 0.000 0.465 425 S N -0.038 115.749 115.700 0.145 0.000 2.461 425 S HA -0.102 4.325 4.470 -0.072 0.000 0.228 425 S C 1.774 176.389 174.600 0.025 0.000 1.005 425 S CA 0.390 58.633 58.200 0.071 0.000 0.942 425 S CB 0.131 63.381 63.200 0.083 0.000 0.776 425 S HN 0.156 nan 8.310 nan 0.000 0.514 426 Q N 2.147 121.957 119.800 0.016 0.000 2.123 426 Q HA 0.059 4.356 4.340 -0.072 0.000 0.199 426 Q C 1.514 177.478 176.000 -0.060 0.000 0.966 426 Q CA 1.183 56.968 55.803 -0.031 0.000 0.845 426 Q CB -0.151 28.550 28.738 -0.062 0.000 0.907 426 Q HN 0.329 nan 8.270 nan 0.000 0.439 427 N N -0.637 118.013 118.700 -0.082 0.000 2.396 427 N HA -0.066 4.631 4.740 -0.072 0.000 0.180 427 N C 1.268 176.757 175.510 -0.035 0.000 1.028 427 N CA 0.874 53.879 53.050 -0.074 0.000 0.893 427 N CB -0.079 38.359 38.487 -0.082 0.000 0.967 427 N HN 0.370 nan 8.380 nan 0.000 0.440 428 M N 0.355 119.942 119.600 -0.022 0.000 2.460 428 M HA 0.004 4.441 4.480 -0.072 0.000 0.263 428 M C 0.175 176.467 176.300 -0.014 0.000 1.071 428 M CA 0.526 55.817 55.300 -0.015 0.000 1.096 428 M CB 0.019 32.609 32.600 -0.016 0.000 1.408 428 M HN 0.002 nan 8.290 nan 0.000 0.463 429 L N 0.872 122.087 121.223 -0.013 0.000 2.417 429 L HA 0.109 4.406 4.340 -0.072 0.000 0.268 429 L C 0.600 177.466 176.870 -0.007 0.000 1.158 429 L CA -0.138 54.700 54.840 -0.004 0.000 0.819 429 L CB 0.374 42.434 42.059 0.002 0.000 1.112 429 L HN 0.092 nan 8.230 nan 0.000 0.458 430 R N 2.446 122.945 120.500 -0.002 0.000 2.835 430 R HA 0.216 4.514 4.340 -0.072 0.000 0.290 430 R C 0.383 176.683 176.300 0.001 0.000 1.410 430 R CA -0.052 56.044 56.100 -0.005 0.000 1.590 430 R CB 0.886 31.180 30.300 -0.011 0.000 1.288 430 R HN 0.959 nan 8.270 nan 0.000 0.637 431 G N 1.620 110.422 108.800 0.005 0.000 2.295 431 G HA2 -0.323 3.594 3.960 -0.072 0.000 0.287 431 G HA3 -0.323 3.594 3.960 -0.072 0.000 0.287 431 G C -0.160 174.753 174.900 0.021 0.000 1.055 431 G CA 0.349 45.456 45.100 0.010 0.000 0.922 431 G HN 0.407 nan 8.290 nan 0.000 0.503 432 E N -0.363 119.856 120.200 0.033 0.000 2.283 432 E HA 0.448 4.755 4.350 -0.072 0.000 0.267 432 E C 0.103 176.752 176.600 0.082 0.000 1.045 432 E CA -0.664 55.768 56.400 0.053 0.000 0.884 432 E CB 0.816 30.555 29.700 0.064 0.000 1.106 432 E HN 0.237 nan 8.360 nan 0.000 0.408 433 D N 1.724 122.186 120.400 0.104 0.000 2.342 433 D HA -0.008 4.589 4.640 -0.072 0.000 0.260 433 D C -0.265 176.186 176.300 0.253 0.000 1.278 433 D CA 0.156 54.238 54.000 0.137 0.000 0.910 433 D CB 0.389 41.260 40.800 0.118 0.000 1.079 433 D HN 0.202 nan 8.370 nan 0.000 0.496 434 M N 2.636 122.319 119.600 0.139 0.000 2.738 434 M HA 0.083 4.520 4.480 -0.072 0.000 0.295 434 M C 1.104 177.356 176.300 -0.080 0.000 1.266 434 M CA 0.038 55.346 55.300 0.014 0.000 0.985 434 M CB -0.100 32.475 32.600 -0.042 0.000 1.365 434 M HN 0.251 nan 8.290 nan 0.000 0.492 435 S N 0.652 116.390 115.700 0.065 0.000 2.446 435 S HA -0.040 4.387 4.470 -0.072 0.000 0.225 435 S C 1.517 176.152 174.600 0.059 0.000 1.016 435 S CA 0.468 58.698 58.200 0.050 0.000 0.943 435 S CB -0.260 62.993 63.200 0.088 0.000 0.786 435 S HN 0.664 nan 8.310 nan 0.000 0.508 436 F N 1.151 121.127 119.950 0.043 0.000 2.269 436 F HA 0.104 4.589 4.527 -0.070 0.000 0.301 436 F C 1.634 177.491 175.800 0.095 0.000 1.082 436 F CA 0.413 58.447 58.000 0.057 0.000 1.360 436 F CB -0.585 38.440 39.000 0.041 0.000 1.041 436 F HN 0.093 nan 8.300 nan 0.000 0.512 437 L N 0.483 121.306 121.223 -0.667 0.000 2.240 437 L HA 0.056 4.353 4.340 -0.072 0.000 0.211 437 L C 2.107 178.976 176.870 -0.002 0.000 1.106 437 L CA 1.474 56.066 54.840 -0.413 0.000 0.793 437 L CB -0.750 40.935 42.059 -0.623 0.000 0.927 437 L HN 0.171 nan 8.230 nan 0.000 0.446 438 E N -1.252 118.923 120.200 -0.041 0.000 2.447 438 E HA -0.084 4.224 4.350 -0.072 0.000 0.195 438 E C 1.878 178.483 176.600 0.007 0.000 1.028 438 E CA 0.275 56.678 56.400 0.005 0.000 0.876 438 E CB 0.228 29.918 29.700 -0.016 0.000 0.885 438 E HN 0.104 nan 8.360 nan 0.000 0.500 439 K N 0.150 120.572 120.400 0.037 0.000 2.288 439 K HA -0.041 4.236 4.320 -0.072 0.000 0.201 439 K C 0.120 176.729 176.600 0.015 0.000 1.048 439 K CA 1.259 57.571 56.287 0.041 0.000 0.956 439 K CB 0.256 32.807 32.500 0.084 0.000 0.746 439 K HN 0.080 nan 8.250 nan 0.000 0.461 440 D N -0.890 119.515 120.400 0.009 0.000 2.513 440 D HA 0.189 4.786 4.640 -0.072 0.000 0.222 440 D C -0.787 175.136 176.300 -0.629 0.000 1.210 440 D CA -0.115 53.808 54.000 -0.129 0.000 0.825 440 D CB 0.868 41.721 40.800 0.089 0.000 1.037 440 D HN 0.115 nan 8.370 nan 0.000 0.506 441 A N 2.015 124.510 122.820 -0.542 0.000 2.407 441 A HA 0.488 4.765 4.320 -0.072 0.000 0.248 441 A C -1.840 175.524 177.584 -0.365 0.000 1.082 441 A CA -0.829 50.830 52.037 -0.630 0.000 0.785 441 A CB -0.011 18.876 19.000 -0.188 0.000 1.020 441 A HN 0.009 nan 8.150 nan 0.000 0.489 442 P HA 0.491 nan 4.420 nan 0.000 0.279 442 P C -1.310 175.768 177.300 -0.370 0.000 1.252 442 P CA -0.002 62.943 63.100 -0.259 0.000 0.811 442 P CB 0.446 32.091 31.700 -0.091 0.000 1.035 443 Y N -0.682 119.631 120.300 0.022 0.000 2.587 443 Y HA 0.528 5.034 4.550 -0.072 0.000 0.337 443 Y C 0.958 176.879 175.900 0.034 0.000 1.065 443 Y CA -1.028 57.090 58.100 0.030 0.000 1.126 443 Y CB 1.393 39.874 38.460 0.035 0.000 1.279 443 Y HN 0.161 nan 8.280 nan 0.000 0.489 444 M N 0.508 120.240 119.600 0.220 0.000 2.471 444 M HA 0.414 4.851 4.480 -0.072 0.000 0.309 444 M C -0.816 175.561 176.300 0.128 0.000 1.186 444 M CA -0.869 54.512 55.300 0.135 0.000 1.008 444 M CB 1.284 33.944 32.600 0.100 0.000 1.551 444 M HN 0.277 nan 8.290 nan 0.000 0.477 445 V N 2.190 122.162 119.914 0.097 0.000 2.485 445 V HA 0.286 4.363 4.120 -0.072 0.000 0.287 445 V C 0.963 177.095 176.094 0.065 0.000 1.022 445 V CA 1.538 63.887 62.300 0.082 0.000 1.067 445 V CB 0.087 31.956 31.823 0.075 0.000 0.967 445 V HN 1.129 nan 8.190 nan 0.000 0.479 446 G N 4.079 112.911 108.800 0.053 0.000 2.179 446 G HA2 -0.163 3.754 3.960 -0.072 0.000 0.220 446 G HA3 -0.163 3.754 3.960 -0.072 0.000 0.220 446 G C -0.162 174.760 174.900 0.036 0.000 0.990 446 G CA -0.188 44.935 45.100 0.038 0.000 0.646 446 G HN 0.660 nan 8.290 nan 0.000 0.517 447 D N 0.709 121.134 120.400 0.041 0.000 2.383 447 D HA 0.461 5.058 4.640 -0.072 0.000 0.252 447 D C 0.439 176.716 176.300 -0.039 0.000 1.166 447 D CA 0.208 54.227 54.000 0.032 0.000 0.879 447 D CB 1.680 42.539 40.800 0.098 0.000 1.164 447 D HN 0.154 nan 8.370 nan 0.000 0.462 448 V N 4.363 124.270 119.914 -0.012 0.000 2.370 448 V HA 0.389 4.466 4.120 -0.072 0.000 0.283 448 V C 0.215 176.304 176.094 -0.008 0.000 1.023 448 V CA -0.699 61.588 62.300 -0.021 0.000 0.857 448 V CB 1.072 32.898 31.823 0.005 0.000 0.985 448 V HN 0.297 nan 8.190 nan 0.000 0.443 449 I N 4.186 124.744 120.570 -0.020 0.000 2.406 449 I HA 0.585 4.712 4.170 -0.072 0.000 0.290 449 I C 0.123 176.328 176.117 0.147 0.000 0.999 449 I CA 0.062 61.405 61.300 0.071 0.000 1.124 449 I CB 2.168 40.182 38.000 0.024 0.000 1.289 449 I HN 0.553 nan 8.210 nan 0.000 0.441 450 T N 2.961 117.583 114.554 0.113 0.000 2.861 450 T HA 0.504 4.811 4.350 -0.072 0.000 0.287 450 T C -0.374 174.225 174.700 -0.168 0.000 1.003 450 T CA -0.837 61.272 62.100 0.015 0.000 0.977 450 T CB 1.631 70.509 68.868 0.015 0.000 0.996 450 T HN 0.445 nan 8.240 nan 0.000 0.448 451 S N 2.039 117.497 115.700 -0.404 0.000 2.279 451 S HA 0.579 5.006 4.470 -0.072 0.000 0.176 451 S C 0.858 175.241 174.600 -0.362 0.000 1.554 451 S CA 0.418 58.245 58.200 -0.622 0.000 1.242 451 S CB -0.656 61.585 63.200 -1.599 0.000 1.163 451 S HN 1.379 nan 8.310 nan 0.000 0.449 452 G N 4.369 113.048 108.800 -0.202 0.000 2.609 452 G HA2 -0.289 3.628 3.960 -0.072 0.000 0.288 452 G HA3 -0.289 3.628 3.960 -0.072 0.000 0.288 452 G C 0.394 175.240 174.900 -0.089 0.000 1.211 452 G CA 0.652 45.676 45.100 -0.127 0.000 0.963 452 G HN 0.562 nan 8.290 nan 0.000 0.541 453 D N 0.890 121.244 120.400 -0.076 0.000 2.271 453 D HA 0.171 4.768 4.640 -0.072 0.000 0.206 453 D C 1.442 177.741 176.300 -0.002 0.000 0.967 453 D CA 0.349 54.325 54.000 -0.041 0.000 0.867 453 D CB 0.059 40.833 40.800 -0.043 0.000 0.960 453 D HN 0.452 nan 8.370 nan 0.000 0.509 454 I N 1.509 122.065 120.570 -0.024 0.000 2.505 454 I HA 0.006 4.134 4.170 -0.072 0.000 0.287 454 I C 0.036 176.188 176.117 0.058 0.000 1.104 454 I CA 0.585 61.904 61.300 0.032 0.000 1.387 454 I CB 0.691 38.735 38.000 0.074 0.000 1.404 454 I HN -0.283 nan 8.210 nan 0.000 0.528 455 T N 5.281 119.886 114.554 0.086 0.000 2.812 455 T HA 0.488 4.795 4.350 -0.072 0.000 0.282 455 T C -0.657 174.032 174.700 -0.018 0.000 0.990 455 T CA -0.524 61.616 62.100 0.068 0.000 0.960 455 T CB 0.942 69.887 68.868 0.128 0.000 0.948 455 T HN 0.489 nan 8.240 nan 0.000 0.438 456 C N 2.612 121.909 119.300 -0.005 0.000 2.455 456 C HA 0.851 5.268 4.460 -0.072 0.000 0.320 456 C C 0.058 174.990 174.990 -0.096 0.000 1.226 456 C CA -0.863 58.107 59.018 -0.081 0.000 1.569 456 C CB 1.109 28.813 27.740 -0.060 0.000 2.200 456 C HN 0.781 nan 8.230 nan 0.000 0.491 457 V N 3.772 123.635 119.914 -0.085 0.000 2.588 457 V HA 0.580 4.657 4.120 -0.072 0.000 0.304 457 V C -0.609 175.509 176.094 0.040 0.000 1.042 457 V CA -0.288 61.999 62.300 -0.021 0.000 0.877 457 V CB 2.102 33.934 31.823 0.016 0.000 0.996 457 V HN 0.737 nan 8.190 nan 0.000 0.425 458 V N 8.266 128.182 119.914 0.004 0.000 2.405 458 V HA 0.325 4.403 4.120 -0.072 0.000 0.264 458 V C 0.336 176.479 176.094 0.082 0.000 1.048 458 V CA 0.030 62.368 62.300 0.062 0.000 0.966 458 V CB 0.663 32.517 31.823 0.050 0.000 1.015 458 V HN 0.741 nan 8.190 nan 0.000 0.477 459 I N 5.029 125.662 120.570 0.104 0.000 2.676 459 I HA 0.712 4.839 4.170 -0.072 0.000 0.309 459 I C -2.291 173.891 176.117 0.108 0.000 0.990 459 I CA -2.578 58.739 61.300 0.030 0.000 1.168 459 I CB 1.575 39.474 38.000 -0.167 0.000 1.343 459 I HN 0.330 nan 8.210 nan 0.000 0.482 460 P HA 0.095 nan 4.420 nan 0.000 0.274 460 P C -0.717 176.746 177.300 0.272 0.000 1.231 460 P CA -0.337 62.867 63.100 0.173 0.000 0.790 460 P CB 1.255 33.054 31.700 0.164 0.000 0.951 461 S N 0.886 116.697 115.700 0.185 0.000 2.438 461 S HA 0.142 4.569 4.470 -0.072 0.000 0.293 461 S C 1.196 175.774 174.600 -0.036 0.000 1.141 461 S CA -0.634 57.644 58.200 0.130 0.000 1.080 461 S CB 0.142 63.405 63.200 0.105 0.000 0.978 461 S HN 0.395 nan 8.310 nan 0.000 0.479 462 K N 3.865 124.089 120.400 -0.293 0.000 2.097 462 K HA -0.090 4.187 4.320 -0.072 0.000 0.205 462 K C 1.813 178.288 176.600 -0.208 0.000 1.050 462 K CA 1.462 57.464 56.287 -0.475 0.000 0.938 462 K CB -0.051 31.856 32.500 -0.988 0.000 0.718 462 K HN 0.734 nan 8.250 nan 0.000 0.442 463 K N -0.726 119.597 120.400 -0.129 0.000 2.283 463 K HA -0.021 4.256 4.320 -0.072 0.000 0.202 463 K C 1.437 178.022 176.600 -0.025 0.000 1.048 463 K CA 1.261 57.517 56.287 -0.051 0.000 0.948 463 K CB 0.062 32.549 32.500 -0.022 0.000 0.742 463 K HN 0.021 nan 8.250 nan 0.000 0.458 464 A N 0.719 123.525 122.820 -0.022 0.000 2.345 464 A HA 0.442 4.719 4.320 -0.072 0.000 0.225 464 A C 1.423 179.005 177.584 -0.003 0.000 1.243 464 A CA 0.213 52.250 52.037 -0.001 0.000 0.875 464 A CB -0.128 18.883 19.000 0.017 0.000 0.929 464 A HN 0.524 nan 8.150 nan 0.000 0.502 465 G N -1.578 107.208 108.800 -0.024 0.000 2.201 465 G HA2 -0.019 3.898 3.960 -0.072 0.000 0.212 465 G HA3 -0.019 3.898 3.960 -0.072 0.000 0.212 465 G C 0.778 175.671 174.900 -0.012 0.000 0.994 465 G CA 0.013 45.102 45.100 -0.017 0.000 0.644 465 G HN 1.417 nan 8.290 nan 0.000 0.508 466 G N 0.853 109.648 108.800 -0.010 0.000 2.391 466 G HA2 0.532 4.449 3.960 -0.072 0.000 0.234 466 G HA3 0.532 4.449 3.960 -0.072 0.000 0.234 466 G C 0.605 175.547 174.900 0.070 0.000 1.284 466 G CA 1.386 46.521 45.100 0.058 0.000 0.873 466 G HN 1.400 nan 8.290 nan 0.000 0.549 467 T N -1.056 113.587 114.554 0.147 0.000 2.948 467 T HA 0.464 4.771 4.350 -0.072 0.000 0.285 467 T C 1.538 176.397 174.700 0.265 0.000 1.019 467 T CA -0.022 62.174 62.100 0.159 0.000 1.013 467 T CB 1.473 70.390 68.868 0.081 0.000 1.117 467 T HN 0.277 nan 8.240 nan 0.000 0.533 468 T N 0.781 115.457 114.554 0.203 0.000 2.788 468 T HA -0.072 4.235 4.350 -0.072 0.000 0.268 468 T C 1.647 176.347 174.700 -0.000 0.000 1.044 468 T CA 1.584 63.742 62.100 0.096 0.000 1.139 468 T CB -0.382 68.525 68.868 0.066 0.000 0.867 468 T HN 0.720 nan 8.240 nan 0.000 0.454 469 E N 1.040 121.254 120.200 0.024 0.000 2.106 469 E HA 0.046 4.353 4.350 -0.072 0.000 0.192 469 E C 2.114 178.715 176.600 0.001 0.000 0.984 469 E CA 0.859 57.263 56.400 0.006 0.000 0.806 469 E CB -0.377 29.333 29.700 0.017 0.000 0.750 469 E HN 0.445 nan 8.360 nan 0.000 0.458 470 M N -0.293 119.320 119.600 0.023 0.000 2.132 470 M HA -0.095 4.342 4.480 -0.072 0.000 0.263 470 M C 2.068 178.359 176.300 -0.016 0.000 1.065 470 M CA 0.913 56.228 55.300 0.025 0.000 1.122 470 M CB -0.079 32.560 32.600 0.066 0.000 1.365 470 M HN 0.167 nan 8.290 nan 0.000 0.411 471 L N -0.779 120.399 121.223 -0.076 0.000 2.027 471 L HA -0.112 4.185 4.340 -0.072 0.000 0.206 471 L C 2.468 179.230 176.870 -0.180 0.000 1.074 471 L CA 1.731 56.437 54.840 -0.222 0.000 0.745 471 L CB -0.693 41.023 42.059 -0.572 0.000 0.898 471 L HN 0.120 nan 8.230 nan 0.000 0.433 472 S N -0.843 114.773 115.700 -0.140 0.000 2.400 472 S HA -0.226 4.202 4.470 -0.072 0.000 0.232 472 S C 2.228 176.802 174.600 -0.044 0.000 1.025 472 S CA 1.456 59.603 58.200 -0.089 0.000 0.993 472 S CB -0.294 62.869 63.200 -0.061 0.000 0.808 472 S HN 0.467 nan 8.310 nan 0.000 0.478 473 R N 0.152 120.633 120.500 -0.032 0.000 2.115 473 R HA 0.100 4.397 4.340 -0.072 0.000 0.226 473 R C 2.261 178.557 176.300 -0.006 0.000 1.100 473 R CA 1.095 57.189 56.100 -0.009 0.000 0.980 473 R CB -0.346 29.954 30.300 0.001 0.000 0.875 473 R HN 0.391 nan 8.270 nan 0.000 0.445 474 A N 0.252 123.060 122.820 -0.020 0.000 1.968 474 A HA -0.067 4.210 4.320 -0.072 0.000 0.217 474 A C 1.861 179.440 177.584 -0.008 0.000 1.169 474 A CA 0.784 52.815 52.037 -0.010 0.000 0.638 474 A CB -0.203 18.786 19.000 -0.017 0.000 0.812 474 A HN 0.250 nan 8.150 nan 0.000 0.446 475 L N -0.446 120.762 121.223 -0.025 0.000 2.217 475 L HA -0.033 4.264 4.340 -0.072 0.000 0.211 475 L C 2.128 179.020 176.870 0.036 0.000 1.107 475 L CA 1.551 56.392 54.840 0.002 0.000 0.783 475 L CB -0.229 41.810 42.059 -0.032 0.000 0.919 475 L HN 0.262 nan 8.230 nan 0.000 0.442 476 K N -0.770 119.644 120.400 0.025 0.000 2.439 476 K HA -0.061 4.216 4.320 -0.072 0.000 0.197 476 K C 1.663 178.282 176.600 0.030 0.000 1.041 476 K CA 0.533 56.840 56.287 0.033 0.000 0.970 476 K CB 0.087 32.601 32.500 0.023 0.000 0.773 476 K HN 0.216 nan 8.250 nan 0.000 0.479 477 K N 0.516 120.930 120.400 0.024 0.000 2.418 477 K HA 0.055 4.332 4.320 -0.072 0.000 0.195 477 K C 0.114 176.729 176.600 0.025 0.000 1.035 477 K CA 0.218 56.520 56.287 0.025 0.000 1.003 477 K CB 0.471 32.984 32.500 0.023 0.000 0.793 477 K HN -0.083 nan 8.250 nan 0.000 0.494 478 V N 4.579 124.505 119.914 0.019 0.000 2.555 478 V HA 0.069 4.146 4.120 -0.072 0.000 0.286 478 V C -2.056 174.070 176.094 0.052 0.000 1.044 478 V CA -1.637 60.665 62.300 0.004 0.000 1.026 478 V CB 0.677 32.457 31.823 -0.073 0.000 0.981 478 V HN 0.138 nan 8.190 nan 0.000 0.480 479 P HA 0.106 nan 4.420 nan 0.000 0.271 479 P C -0.339 177.068 177.300 0.178 0.000 1.226 479 P CA -0.133 63.037 63.100 0.116 0.000 0.765 479 P CB 0.601 32.368 31.700 0.113 0.000 0.835 480 V N 4.563 124.539 119.914 0.105 0.000 2.479 480 V HA -0.007 4.070 4.120 -0.072 0.000 0.284 480 V C 0.848 176.974 176.094 0.054 0.000 0.981 480 V CA 1.217 63.564 62.300 0.078 0.000 1.139 480 V CB -1.018 30.819 31.823 0.023 0.000 0.947 480 V HN 0.700 nan 8.190 nan 0.000 0.468 481 D N 2.741 123.182 120.400 0.068 0.000 2.851 481 D HA 0.311 4.908 4.640 -0.072 0.000 0.339 481 D C -1.011 175.137 176.300 -0.254 0.000 1.347 481 D CA -0.688 53.217 54.000 -0.158 0.000 0.888 481 D CB 2.008 42.592 40.800 -0.360 0.000 1.431 481 D HN 0.556 nan 8.370 nan 0.000 0.509 482 E N 0.392 120.383 120.200 -0.348 0.000 2.174 482 E HA 0.456 4.763 4.350 -0.072 0.000 0.282 482 E C -1.148 175.274 176.600 -0.297 0.000 0.992 482 E CA -0.231 56.070 56.400 -0.166 0.000 0.803 482 E CB 1.231 30.952 29.700 0.035 0.000 1.090 482 E HN 0.195 nan 8.360 nan 0.000 0.396 483 Y N 1.326 121.674 120.300 0.080 0.000 2.512 483 Y HA 0.447 4.955 4.550 -0.069 0.000 0.348 483 Y C -0.492 175.585 175.900 0.295 0.000 0.990 483 Y CA -1.142 57.056 58.100 0.163 0.000 1.033 483 Y CB 1.308 39.884 38.460 0.194 0.000 1.259 483 Y HN 0.361 nan 8.280 nan 0.000 0.461 484 I N 1.947 122.731 120.570 0.356 0.000 2.321 484 I HA 0.508 4.635 4.170 -0.072 0.000 0.291 484 I C 0.185 176.400 176.117 0.163 0.000 0.998 484 I CA 0.166 61.617 61.300 0.251 0.000 1.227 484 I CB 1.445 39.516 38.000 0.119 0.000 1.368 484 I HN 0.625 nan 8.210 nan 0.000 0.466 485 T N 3.271 117.891 114.554 0.109 0.000 2.696 485 T HA 0.716 5.023 4.350 -0.072 0.000 0.291 485 T C -0.319 174.338 174.700 -0.072 0.000 1.095 485 T CA -0.347 61.740 62.100 -0.021 0.000 1.026 485 T CB 1.419 70.245 68.868 -0.069 0.000 1.390 485 T HN 0.675 nan 8.240 nan 0.000 0.513 486 T N -0.590 113.938 114.554 -0.043 0.000 2.841 486 T HA 0.673 4.980 4.350 -0.072 0.000 0.276 486 T C -1.112 173.544 174.700 -0.073 0.000 1.003 486 T CA -0.614 61.459 62.100 -0.046 0.000 0.995 486 T CB 0.462 69.384 68.868 0.091 0.000 1.260 486 T HN 0.466 nan 8.240 nan 0.000 0.581 487 Y N 2.401 122.724 120.300 0.038 0.000 2.359 487 Y HA 0.375 4.879 4.550 -0.077 0.000 0.334 487 Y C -1.930 173.832 175.900 -0.231 0.000 1.058 487 Y CA -2.074 55.970 58.100 -0.094 0.000 1.244 487 Y CB 0.508 38.919 38.460 -0.081 0.000 1.187 487 Y HN 0.399 nan 8.280 nan 0.000 0.510 488 P HA 0.173 nan 4.420 nan 0.000 0.275 488 P C 0.111 177.083 177.300 -0.547 0.000 1.227 488 P CA -0.005 62.480 63.100 -1.026 0.000 0.781 488 P CB 1.189 31.912 31.700 -1.628 0.000 0.906 489 G N 1.973 110.439 108.800 -0.556 0.000 2.473 489 G HA2 -0.148 3.770 3.960 -0.072 0.000 0.289 489 G HA3 -0.148 3.770 3.960 -0.072 0.000 0.289 489 G C -0.465 174.518 174.900 0.139 0.000 1.084 489 G CA -0.476 44.574 45.100 -0.084 0.000 1.215 489 G HN 0.570 nan 8.290 nan 0.000 0.527 490 Q N -0.690 119.225 119.800 0.191 0.000 2.337 490 Q HA 0.727 5.024 4.340 -0.072 0.000 0.266 490 Q C 0.883 176.986 176.000 0.173 0.000 1.023 490 Q CA -0.101 55.795 55.803 0.155 0.000 0.829 490 Q CB 1.867 30.682 28.738 0.130 0.000 1.306 490 Q HN 0.875 nan 8.270 nan 0.000 0.449 491 G N 0.068 108.910 108.800 0.070 0.000 2.351 491 G HA2 -0.065 3.852 3.960 -0.072 0.000 0.169 491 G HA3 -0.065 3.852 3.960 -0.072 0.000 0.169 491 G C -0.098 174.786 174.900 -0.027 0.000 1.484 491 G CA 0.022 45.133 45.100 0.018 0.000 0.715 491 G HN 0.603 nan 8.290 nan 0.000 1.084 492 c N 2.580 121.160 118.600 -0.034 0.000 2.610 492 c HA 0.516 5.043 4.570 -0.072 0.000 0.382 492 c C 1.885 175.961 174.090 -0.023 0.000 1.287 492 c CA 0.740 57.042 56.329 -0.045 0.000 1.640 492 c CB -1.242 41.242 42.510 -0.043 0.000 2.335 492 c HN 1.681 nan 8.230 nan 0.000 0.577 493 A N 4.350 127.150 122.820 -0.032 0.000 3.413 493 A HA -0.125 4.152 4.320 -0.072 0.000 0.268 493 A C 1.009 178.550 177.584 -0.073 0.000 1.128 493 A CA 1.505 53.539 52.037 -0.005 0.000 1.062 493 A CB -2.154 16.892 19.000 0.077 0.000 1.121 493 A HN 1.629 nan 8.150 nan 0.000 0.895 494 G N -2.077 106.675 108.800 -0.080 0.000 2.494 494 G HA2 0.478 4.395 3.960 -0.072 0.000 0.270 494 G HA3 0.478 4.395 3.960 -0.072 0.000 0.270 494 G C -0.067 174.721 174.900 -0.186 0.000 1.423 494 G CA -0.260 44.758 45.100 -0.136 0.000 1.055 494 G HN 0.486 nan 8.290 nan 0.000 0.536 495 Y N 0.137 120.414 120.300 -0.038 0.000 2.346 495 Y HA 0.325 4.828 4.550 -0.078 0.000 0.330 495 Y C 1.615 177.463 175.900 -0.088 0.000 1.178 495 Y CA -0.078 57.979 58.100 -0.072 0.000 1.331 495 Y CB 0.680 39.075 38.460 -0.107 0.000 1.253 495 Y HN 0.536 nan 8.280 nan 0.000 0.529 496 T N -0.274 114.318 114.554 0.064 0.000 2.828 496 T HA 0.132 4.439 4.350 -0.072 0.000 0.290 496 T C 1.030 175.682 174.700 -0.081 0.000 1.019 496 T CA -0.773 61.309 62.100 -0.030 0.000 1.031 496 T CB 0.806 69.644 68.868 -0.050 0.000 1.001 496 T HN 0.728 nan 8.240 nan 0.000 0.531 497 L N 0.183 121.308 121.223 -0.164 0.000 2.083 497 L HA -0.031 4.266 4.340 -0.072 0.000 0.209 497 L C 2.801 179.496 176.870 -0.290 0.000 1.083 497 L CA 1.579 56.220 54.840 -0.331 0.000 0.752 497 L CB -0.441 41.387 42.059 -0.385 0.000 0.899 497 L HN 0.701 nan 8.230 nan 0.000 0.433 498 E N -0.174 119.925 120.200 -0.168 0.000 2.106 498 E HA -0.218 4.089 4.350 -0.072 0.000 0.192 498 E C 2.068 178.621 176.600 -0.078 0.000 0.984 498 E CA 1.205 57.538 56.400 -0.111 0.000 0.806 498 E CB 0.087 29.743 29.700 -0.074 0.000 0.750 498 E HN 0.640 nan 8.360 nan 0.000 0.458 499 E N 0.251 120.415 120.200 -0.059 0.000 2.072 499 E HA -0.064 4.243 4.350 -0.072 0.000 0.190 499 E C 1.989 178.534 176.600 -0.091 0.000 0.982 499 E CA 0.770 57.150 56.400 -0.033 0.000 0.803 499 E CB -0.003 29.730 29.700 0.054 0.000 0.755 499 E HN 0.154 nan 8.360 nan 0.000 0.453 500 A N 1.454 124.206 122.820 -0.114 0.000 1.930 500 A HA -0.199 4.078 4.320 -0.072 0.000 0.217 500 A C 1.979 179.536 177.584 -0.045 0.000 1.175 500 A CA 1.312 53.264 52.037 -0.142 0.000 0.627 500 A CB -0.252 18.693 19.000 -0.092 0.000 0.815 500 A HN 0.013 nan 8.150 nan 0.000 0.443 501 K N -0.781 119.611 120.400 -0.015 0.000 2.032 501 K HA -0.130 4.147 4.320 -0.072 0.000 0.209 501 K C 2.072 178.683 176.600 0.018 0.000 1.048 501 K CA 1.937 58.267 56.287 0.071 0.000 0.927 501 K CB -0.280 32.224 32.500 0.005 0.000 0.712 501 K HN 0.561 nan 8.250 nan 0.000 0.441 502 T N 0.518 115.058 114.554 -0.022 0.000 2.821 502 T HA -0.102 4.205 4.350 -0.072 0.000 0.267 502 T C 1.906 176.584 174.700 -0.036 0.000 1.046 502 T CA 1.143 63.230 62.100 -0.021 0.000 1.139 502 T CB -0.225 68.628 68.868 -0.025 0.000 0.871 502 T HN 0.289 nan 8.240 nan 0.000 0.454 503 A N 1.430 124.199 122.820 -0.086 0.000 1.902 503 A HA 0.041 4.318 4.320 -0.072 0.000 0.217 503 A C 2.300 179.825 177.584 -0.098 0.000 1.181 503 A CA 1.159 53.121 52.037 -0.125 0.000 0.623 503 A CB -0.812 18.045 19.000 -0.239 0.000 0.818 503 A HN 0.478 nan 8.150 nan 0.000 0.443 504 L N -1.079 120.071 121.223 -0.123 0.000 2.072 504 L HA -0.119 4.178 4.340 -0.072 0.000 0.205 504 L C 2.501 179.452 176.870 0.136 0.000 1.079 504 L CA 1.444 56.202 54.840 -0.136 0.000 0.752 504 L CB -0.370 41.487 42.059 -0.338 0.000 0.906 504 L HN 0.286 nan 8.230 nan 0.000 0.436 505 K N -0.044 120.403 120.400 0.079 0.000 2.211 505 K HA -0.164 4.113 4.320 -0.072 0.000 0.203 505 K C 2.155 178.798 176.600 0.071 0.000 1.050 505 K CA 0.924 57.263 56.287 0.087 0.000 0.945 505 K CB 0.017 32.547 32.500 0.050 0.000 0.732 505 K HN 0.119 nan 8.250 nan 0.000 0.451 506 K N 0.574 121.005 120.400 0.052 0.000 2.228 506 K HA -0.026 4.251 4.320 -0.072 0.000 0.202 506 K C 0.555 177.190 176.600 0.058 0.000 1.051 506 K CA 0.158 56.468 56.287 0.038 0.000 0.960 506 K CB 0.031 32.539 32.500 0.012 0.000 0.743 506 K HN 0.142 nan 8.250 nan 0.000 0.458 507 C N 1.750 121.116 119.300 0.110 0.000 2.676 507 C HA 0.090 4.507 4.460 -0.072 0.000 0.416 507 C C 1.637 176.683 174.990 0.092 0.000 1.299 507 C CA -0.157 58.947 59.018 0.143 0.000 2.048 507 C CB 0.233 28.158 27.740 0.307 0.000 2.713 507 C HN 0.436 nan 8.230 nan 0.000 0.624 508 K N 1.747 122.175 120.400 0.048 0.000 2.288 508 K HA -0.008 4.269 4.320 -0.072 0.000 0.201 508 K C 0.931 177.491 176.600 -0.067 0.000 1.048 508 K CA 0.614 56.900 56.287 -0.001 0.000 0.956 508 K CB 0.012 32.515 32.500 0.005 0.000 0.746 508 K HN 0.641 nan 8.250 nan 0.000 0.461 509 S N 0.773 116.399 115.700 -0.124 0.000 2.592 509 S HA 0.329 4.756 4.470 -0.072 0.000 0.271 509 S C -0.148 174.022 174.600 -0.717 0.000 1.326 509 S CA -0.853 57.140 58.200 -0.345 0.000 1.024 509 S CB 1.462 64.463 63.200 -0.333 0.000 0.921 509 S HN 0.269 nan 8.310 nan 0.000 0.527 510 A N 1.972 124.413 122.820 -0.631 0.000 2.301 510 A HA 0.736 5.013 4.320 -0.072 0.000 0.312 510 A C -0.894 176.192 177.584 -0.830 0.000 1.182 510 A CA -0.447 51.229 52.037 -0.602 0.000 0.826 510 A CB -0.078 18.728 19.000 -0.324 0.000 1.134 510 A HN 0.585 nan 8.150 nan 0.000 0.501 511 F N 0.363 120.128 119.950 -0.308 0.000 2.532 511 F HA 0.534 5.023 4.527 -0.064 0.000 0.321 511 F C -0.893 174.540 175.800 -0.611 0.000 1.089 511 F CA -0.495 57.325 58.000 -0.300 0.000 0.926 511 F CB 1.818 40.739 39.000 -0.132 0.000 1.168 511 F HN 0.467 nan 8.300 nan 0.000 0.459 512 Y N 1.839 122.260 120.300 0.202 0.000 2.575 512 Y HA 0.522 5.029 4.550 -0.073 0.000 0.326 512 Y C -0.515 175.408 175.900 0.038 0.000 0.979 512 Y CA -1.188 56.963 58.100 0.085 0.000 1.286 512 Y CB 1.125 39.614 38.460 0.048 0.000 1.093 512 Y HN 0.230 nan 8.280 nan 0.000 0.501 513 V N 5.134 125.067 119.914 0.033 0.000 2.406 513 V HA 0.244 4.321 4.120 -0.072 0.000 0.272 513 V C 0.242 176.275 176.094 -0.102 0.000 1.043 513 V CA -0.776 61.437 62.300 -0.145 0.000 0.915 513 V CB 0.718 32.278 31.823 -0.439 0.000 0.988 513 V HN 0.577 nan 8.190 nan 0.000 0.466 514 L N 8.135 129.299 121.223 -0.097 0.000 2.371 514 L HA 0.415 4.712 4.340 -0.072 0.000 0.272 514 L C -1.769 175.097 176.870 -0.006 0.000 1.124 514 L CA -1.468 53.357 54.840 -0.026 0.000 0.816 514 L CB 1.247 43.303 42.059 -0.006 0.000 1.129 514 L HN 0.463 nan 8.230 nan 0.000 0.448 515 P HA 0.061 nan 4.420 nan 0.000 0.274 515 P C -0.332 177.056 177.300 0.147 0.000 1.237 515 P CA -0.362 62.835 63.100 0.161 0.000 0.793 515 P CB 1.178 32.948 31.700 0.118 0.000 0.977 525 I N 3.241 123.805 120.570 -0.011 0.000 2.264 525 I HA -0.250 3.877 4.170 -0.072 0.000 0.248 525 I C 1.927 178.032 176.117 -0.021 0.000 1.111 525 I CA 1.230 62.523 61.300 -0.012 0.000 1.382 525 I CB -0.430 37.557 38.000 -0.021 0.000 1.060 525 I HN 0.563 nan 8.210 nan 0.000 0.418 526 L N 0.372 121.581 121.223 -0.023 0.000 2.141 526 L HA -0.060 4.237 4.340 -0.072 0.000 0.209 526 L C 2.502 179.337 176.870 -0.058 0.000 1.094 526 L CA 1.295 56.116 54.840 -0.032 0.000 0.763 526 L CB -1.029 41.019 42.059 -0.019 0.000 0.908 526 L HN 0.358 nan 8.230 nan 0.000 0.437 527 G N -1.005 107.759 108.800 -0.059 0.000 2.712 527 G HA2 -0.053 3.864 3.960 -0.072 0.000 0.212 527 G HA3 -0.053 3.864 3.960 -0.072 0.000 0.212 527 G C 0.588 175.386 174.900 -0.170 0.000 1.142 527 G CA 0.019 45.058 45.100 -0.101 0.000 0.789 527 G HN 0.236 nan 8.290 nan 0.000 0.535 528 T N 1.555 116.033 114.554 -0.128 0.000 2.727 528 T HA 0.444 4.752 4.350 -0.072 0.000 0.295 528 T C 0.201 174.741 174.700 -0.267 0.000 0.915 528 T CA -0.291 61.706 62.100 -0.171 0.000 1.066 528 T CB 1.459 70.317 68.868 -0.016 0.000 0.891 528 T HN 0.286 nan 8.240 nan 0.000 0.516 529 V N 0.489 120.138 119.914 -0.442 0.000 3.166 529 V HA 0.880 4.957 4.120 -0.072 0.000 0.317 529 V C 0.072 175.905 176.094 -0.435 0.000 1.136 529 V CA -1.019 60.926 62.300 -0.593 0.000 1.035 529 V CB 2.255 33.260 31.823 -1.363 0.000 1.110 529 V HN 0.622 nan 8.190 nan 0.000 0.450 530 S N 1.815 117.334 115.700 -0.303 0.000 2.060 530 S HA 0.496 4.923 4.470 -0.072 0.000 0.156 530 S C -1.383 173.324 174.600 0.178 0.000 1.690 530 S CA -0.483 57.679 58.200 -0.062 0.000 1.238 530 S CB -0.341 62.860 63.200 0.002 0.000 1.150 530 S HN 0.636 nan 8.310 nan 0.000 0.437 531 W N 2.962 124.243 121.300 -0.032 0.000 2.627 531 W HA 0.458 5.079 4.660 -0.066 0.000 0.339 531 W C 0.203 176.727 176.519 0.008 0.000 1.058 531 W CA -1.839 55.497 57.345 -0.014 0.000 1.223 531 W CB 0.358 29.801 29.460 -0.029 0.000 1.389 531 W HN 0.574 nan 8.180 nan 0.000 0.541 532 N N 0.322 119.168 118.700 0.244 0.000 2.405 532 N HA 0.308 5.005 4.740 -0.072 0.000 0.269 532 N C 0.704 176.317 175.510 0.171 0.000 1.249 532 N CA -0.622 52.527 53.050 0.165 0.000 0.974 532 N CB 0.473 39.027 38.487 0.112 0.000 1.204 532 N HN 0.237 nan 8.380 nan 0.000 0.565 533 L N -0.382 120.930 121.223 0.148 0.000 2.042 533 L HA -0.079 4.218 4.340 -0.072 0.000 0.210 533 L C 2.546 179.510 176.870 0.156 0.000 1.076 533 L CA 1.698 56.636 54.840 0.165 0.000 0.749 533 L CB -0.616 41.536 42.059 0.156 0.000 0.893 533 L HN 0.735 nan 8.230 nan 0.000 0.432 534 R N -0.465 120.102 120.500 0.110 0.000 2.083 534 R HA -0.197 4.100 4.340 -0.072 0.000 0.237 534 R C 2.129 178.454 176.300 0.041 0.000 1.137 534 R CA 1.999 58.144 56.100 0.076 0.000 0.951 534 R CB -0.268 30.057 30.300 0.041 0.000 0.851 534 R HN 0.526 nan 8.270 nan 0.000 0.434 535 E N 0.075 120.280 120.200 0.007 0.000 2.051 535 E HA -0.211 4.096 4.350 -0.072 0.000 0.192 535 E C 2.146 178.682 176.600 -0.107 0.000 0.991 535 E CA 1.730 58.050 56.400 -0.133 0.000 0.799 535 E CB -0.112 29.464 29.700 -0.207 0.000 0.748 535 E HN 0.403 nan 8.360 nan 0.000 0.449 536 M N 0.383 120.061 119.600 0.130 0.000 2.175 536 M HA -0.146 4.291 4.480 -0.072 0.000 0.264 536 M C 2.236 178.664 176.300 0.214 0.000 1.063 536 M CA 1.207 56.672 55.300 0.275 0.000 1.119 536 M CB -0.113 32.677 32.600 0.317 0.000 1.377 536 M HN 0.103 nan 8.290 nan 0.000 0.415 537 L N -0.508 120.826 121.223 0.185 0.000 2.141 537 L HA -0.127 4.170 4.340 -0.072 0.000 0.209 537 L C 2.772 179.727 176.870 0.142 0.000 1.094 537 L CA 0.955 55.915 54.840 0.200 0.000 0.763 537 L CB -0.750 41.503 42.059 0.323 0.000 0.908 537 L HN 0.281 nan 8.230 nan 0.000 0.437 538 A N -0.640 122.229 122.820 0.082 0.000 1.898 538 A HA -0.279 3.998 4.320 -0.072 0.000 0.216 538 A C 2.109 179.695 177.584 0.003 0.000 1.181 538 A CA 1.781 53.832 52.037 0.023 0.000 0.620 538 A CB -0.760 18.216 19.000 -0.040 0.000 0.819 538 A HN 0.501 nan 8.150 nan 0.000 0.442 539 H N -0.195 118.822 119.070 -0.089 0.000 2.389 539 H HA 0.089 4.601 4.556 -0.072 0.000 0.299 539 H C 2.110 177.440 175.328 0.003 0.000 1.081 539 H CA 1.755 57.767 56.048 -0.060 0.000 1.345 539 H CB -0.128 29.613 29.762 -0.034 0.000 1.393 539 H HN 0.391 nan 8.280 nan 0.000 0.520 540 A N 0.835 123.689 122.820 0.056 0.000 1.930 540 A HA -0.157 4.120 4.320 -0.072 0.000 0.217 540 A C 2.237 179.747 177.584 -0.123 0.000 1.175 540 A CA 1.485 53.496 52.037 -0.044 0.000 0.627 540 A CB -0.487 18.479 19.000 -0.057 0.000 0.815 540 A HN 0.821 nan 8.150 nan 0.000 0.443 541 E N 0.661 120.812 120.200 -0.082 0.000 2.152 541 E HA -0.229 4.079 4.350 -0.072 0.000 0.192 541 E C 1.743 178.296 176.600 -0.079 0.000 0.983 541 E CA 1.239 57.597 56.400 -0.069 0.000 0.818 541 E CB -0.422 29.296 29.700 0.031 0.000 0.758 541 E HN 0.889 nan 8.360 nan 0.000 0.467 542 E N 1.562 121.702 120.200 -0.100 0.000 2.102 542 E HA -0.108 4.199 4.350 -0.072 0.000 0.190 542 E C 2.058 178.574 176.600 -0.140 0.000 0.971 542 E CA 1.453 57.788 56.400 -0.109 0.000 0.821 542 E CB -0.362 29.276 29.700 -0.103 0.000 0.777 542 E HN 0.288 nan 8.360 nan 0.000 0.460 543 T N -1.801 112.622 114.554 -0.219 0.000 3.067 543 T HA 0.107 4.415 4.350 -0.072 0.000 0.261 543 T C 1.141 175.760 174.700 -0.135 0.000 1.110 543 T CA 0.436 62.408 62.100 -0.213 0.000 1.113 543 T CB -0.061 68.583 68.868 -0.372 0.000 0.917 543 T HN 0.191 nan 8.240 nan 0.000 0.499 544 R N 0.486 120.910 120.500 -0.127 0.000 3.875 544 R HA -0.121 4.177 4.340 -0.072 0.000 0.321 544 R C -0.443 175.802 176.300 -0.091 0.000 1.196 544 R CA 0.733 56.771 56.100 -0.103 0.000 0.868 544 R CB -2.194 28.059 30.300 -0.078 0.000 1.333 544 R HN 0.573 nan 8.270 nan 0.000 0.522 545 K N -0.082 120.266 120.400 -0.087 0.000 2.180 545 K HA 0.181 4.458 4.320 -0.072 0.000 0.251 545 K C 0.148 176.709 176.600 -0.066 0.000 1.014 545 K CA -0.521 55.736 56.287 -0.049 0.000 0.913 545 K CB 0.384 32.889 32.500 0.007 0.000 1.008 545 K HN 0.002 nan 8.250 nan 0.000 0.490 546 L N 2.032 123.227 121.223 -0.048 0.000 2.371 546 L HA 0.228 4.525 4.340 -0.072 0.000 0.272 546 L C -0.403 176.457 176.870 -0.016 0.000 1.124 546 L CA 0.536 55.346 54.840 -0.049 0.000 0.816 546 L CB 0.702 42.729 42.059 -0.053 0.000 1.129 546 L HN 0.560 nan 8.230 nan 0.000 0.448 547 M N 7.270 126.863 119.600 -0.013 0.000 2.018 547 M HA 0.468 4.905 4.480 -0.072 0.000 0.311 547 M C -2.501 173.921 176.300 0.204 0.000 0.928 547 M CA -1.711 53.630 55.300 0.070 0.000 0.911 547 M CB 1.610 34.208 32.600 -0.004 0.000 1.447 547 M HN 0.337 nan 8.290 nan 0.000 0.407 548 P HA 0.241 nan 4.420 nan 0.000 0.276 548 P C -1.208 176.370 177.300 0.463 0.000 1.253 548 P CA -0.022 63.360 63.100 0.471 0.000 0.766 548 P CB 0.443 32.380 31.700 0.395 0.000 0.845 549 I N 3.234 124.019 120.570 0.358 0.000 2.533 549 I HA 0.148 4.275 4.170 -0.072 0.000 0.290 549 I C -0.022 175.968 176.117 -0.212 0.000 1.056 549 I CA -0.977 60.417 61.300 0.157 0.000 1.057 549 I CB 1.781 39.896 38.000 0.191 0.000 1.240 549 I HN 0.319 nan 8.210 nan 0.000 0.423 550 C N 6.772 125.789 119.300 -0.472 0.000 2.555 550 C HA 0.189 4.606 4.460 -0.072 0.000 0.385 550 C C 1.950 176.765 174.990 -0.291 0.000 1.296 550 C CA -0.209 58.372 59.018 -0.730 0.000 1.757 550 C CB -0.448 27.003 27.740 -0.482 0.000 2.445 550 C HN 0.871 nan 8.230 nan 0.000 0.571 551 M N 2.650 122.094 119.600 -0.261 0.000 2.279 551 M HA -0.077 4.360 4.480 -0.072 0.000 0.264 551 M C 1.053 177.231 176.300 -0.203 0.000 1.062 551 M CA 1.588 56.750 55.300 -0.229 0.000 1.099 551 M CB -0.118 32.343 32.600 -0.232 0.000 1.394 551 M HN 0.709 nan 8.290 nan 0.000 0.426 552 D N -0.135 120.156 120.400 -0.182 0.000 2.324 552 D HA 0.054 4.651 4.640 -0.072 0.000 0.235 552 D C -0.185 176.041 176.300 -0.122 0.000 1.095 552 D CA 0.360 54.271 54.000 -0.147 0.000 0.871 552 D CB 0.047 40.760 40.800 -0.145 0.000 0.906 552 D HN 0.108 nan 8.370 nan 0.000 0.522 553 V N 2.535 122.380 119.914 -0.116 0.000 2.277 553 V HA 0.132 4.210 4.120 -0.072 0.000 0.269 553 V C 1.480 177.529 176.094 -0.075 0.000 1.036 553 V CA -0.636 61.617 62.300 -0.079 0.000 0.821 553 V CB 1.159 32.952 31.823 -0.051 0.000 1.052 553 V HN 0.004 nan 8.190 nan 0.000 0.462 554 R N 3.416 123.873 120.500 -0.072 0.000 2.105 554 R HA -0.182 4.115 4.340 -0.072 0.000 0.239 554 R C 2.206 178.477 176.300 -0.048 0.000 1.135 554 R CA 1.511 57.570 56.100 -0.068 0.000 0.967 554 R CB -0.560 29.703 30.300 -0.062 0.000 0.861 554 R HN 0.689 nan 8.270 nan 0.000 0.442 555 A N 1.657 124.458 122.820 -0.031 0.000 1.902 555 A HA -0.115 4.163 4.320 -0.072 0.000 0.217 555 A C 2.296 179.881 177.584 0.003 0.000 1.181 555 A CA 1.201 53.232 52.037 -0.011 0.000 0.623 555 A CB -0.437 18.563 19.000 -0.000 0.000 0.818 555 A HN 0.190 nan 8.150 nan 0.000 0.443 556 I N -0.857 119.716 120.570 0.005 0.000 2.286 556 I HA -0.222 3.905 4.170 -0.072 0.000 0.245 556 I C 2.508 178.630 176.117 0.007 0.000 1.104 556 I CA 0.909 62.227 61.300 0.029 0.000 1.397 556 I CB -0.267 37.760 38.000 0.044 0.000 1.072 556 I HN 0.241 nan 8.210 nan 0.000 0.417 557 M N 0.414 119.986 119.600 -0.047 0.000 2.159 557 M HA -0.165 4.273 4.480 -0.072 0.000 0.263 557 M C 2.564 178.823 176.300 -0.067 0.000 1.063 557 M CA 1.804 57.043 55.300 -0.101 0.000 1.110 557 M CB -1.353 31.152 32.600 -0.158 0.000 1.374 557 M HN 0.299 nan 8.290 nan 0.000 0.411 558 A N -0.078 122.718 122.820 -0.040 0.000 1.898 558 A HA -0.124 4.153 4.320 -0.072 0.000 0.216 558 A C 2.286 179.874 177.584 0.007 0.000 1.181 558 A CA 2.194 54.217 52.037 -0.023 0.000 0.620 558 A CB -1.080 17.908 19.000 -0.019 0.000 0.819 558 A HN 0.498 nan 8.150 nan 0.000 0.442 559 T N 0.276 114.847 114.554 0.030 0.000 2.788 559 T HA -0.067 4.240 4.350 -0.072 0.000 0.268 559 T C 1.785 176.550 174.700 0.109 0.000 1.044 559 T CA 1.453 63.590 62.100 0.061 0.000 1.139 559 T CB -0.382 68.533 68.868 0.078 0.000 0.867 559 T HN 0.408 nan 8.240 nan 0.000 0.454 560 I N 0.947 121.593 120.570 0.126 0.000 2.202 560 I HA -0.169 3.958 4.170 -0.072 0.000 0.242 560 I C 2.746 178.990 176.117 0.212 0.000 1.091 560 I CA 1.338 62.774 61.300 0.226 0.000 1.368 560 I CB -0.325 37.701 38.000 0.044 0.000 1.058 560 I HN 0.226 nan 8.210 nan 0.000 0.410 561 Q N -0.126 119.716 119.800 0.070 0.000 2.297 561 Q HA -0.150 4.147 4.340 -0.072 0.000 0.204 561 Q C 2.139 178.171 176.000 0.054 0.000 0.962 561 Q CA 0.902 56.730 55.803 0.042 0.000 0.879 561 Q CB 0.093 28.814 28.738 -0.029 0.000 0.947 561 Q HN 0.217 nan 8.270 nan 0.000 0.462 562 R N 0.258 120.784 120.500 0.044 0.000 2.112 562 R HA 0.040 4.337 4.340 -0.072 0.000 0.216 562 R C 1.758 178.052 176.300 -0.010 0.000 1.080 562 R CA 1.082 57.192 56.100 0.017 0.000 0.996 562 R CB 0.050 30.354 30.300 0.007 0.000 0.902 562 R HN 0.032 nan 8.270 nan 0.000 0.449 563 K N -1.184 119.194 120.400 -0.037 0.000 2.137 563 K HA 0.013 4.290 4.320 -0.072 0.000 0.202 563 K C -0.348 176.032 176.600 -0.366 0.000 1.052 563 K CA 0.837 56.977 56.287 -0.243 0.000 0.961 563 K CB 0.303 32.592 32.500 -0.351 0.000 0.741 563 K HN 0.063 nan 8.250 nan 0.000 0.452 564 Y N 1.875 122.287 120.300 0.186 0.000 2.915 564 Y HA 0.298 4.806 4.550 -0.071 0.000 0.350 564 Y C -0.887 175.161 175.900 0.247 0.000 1.061 564 Y CA -1.003 57.273 58.100 0.293 0.000 1.179 564 Y CB 0.768 39.494 38.460 0.443 0.000 1.180 564 Y HN -0.235 nan 8.280 nan 0.000 0.605 565 K N 0.494 121.055 120.400 0.268 0.000 2.326 565 K HA 0.456 4.733 4.320 -0.072 0.000 0.275 565 K C 1.109 177.829 176.600 0.201 0.000 1.018 565 K CA 0.703 57.089 56.287 0.166 0.000 0.962 565 K CB 0.557 33.119 32.500 0.103 0.000 0.953 565 K HN 0.781 nan 8.250 nan 0.000 0.475 566 G N 1.994 110.817 108.800 0.038 0.000 2.157 566 G HA2 -0.280 3.638 3.960 -0.072 0.000 0.248 566 G HA3 -0.280 3.638 3.960 -0.072 0.000 0.248 566 G C 0.085 174.729 174.900 -0.428 0.000 0.979 566 G CA -0.245 44.827 45.100 -0.047 0.000 0.650 566 G HN 0.598 nan 8.290 nan 0.000 0.529 567 I N 0.787 121.035 120.570 -0.536 0.000 2.588 567 I HA 0.376 4.503 4.170 -0.072 0.000 0.283 567 I C 0.678 176.572 176.117 -0.372 0.000 1.119 567 I CA -0.314 60.546 61.300 -0.734 0.000 1.419 567 I CB 0.576 38.376 38.000 -0.333 0.000 1.394 567 I HN 0.012 nan 8.210 nan 0.000 0.562 568 K N 8.960 129.177 120.400 -0.305 0.000 2.356 568 K HA 0.347 4.624 4.320 -0.072 0.000 0.243 568 K C -0.751 175.758 176.600 -0.152 0.000 1.072 568 K CA -0.599 55.581 56.287 -0.178 0.000 1.014 568 K CB 0.279 32.711 32.500 -0.113 0.000 1.523 568 K HN 0.580 nan 8.250 nan 0.000 0.455 569 I N 3.756 124.175 120.570 -0.252 0.000 2.581 569 I HA -0.044 4.083 4.170 -0.072 0.000 0.285 569 I C 0.419 176.354 176.117 -0.303 0.000 1.129 569 I CA 0.668 61.705 61.300 -0.439 0.000 1.397 569 I CB 0.369 37.943 38.000 -0.712 0.000 1.399 569 I HN 0.554 nan 8.210 nan 0.000 0.537 570 Q N 5.418 125.110 119.800 -0.180 0.000 2.456 570 Q HA 0.315 4.612 4.340 -0.072 0.000 0.284 570 Q C -0.975 175.042 176.000 0.027 0.000 1.061 570 Q CA -0.874 54.888 55.803 -0.068 0.000 0.799 570 Q CB 2.257 30.993 28.738 -0.003 0.000 1.445 570 Q HN 0.582 nan 8.270 nan 0.000 0.411 571 E N 0.308 120.505 120.200 -0.006 0.000 2.376 571 E HA 0.373 4.680 4.350 -0.072 0.000 0.266 571 E C 0.166 176.763 176.600 -0.005 0.000 1.009 571 E CA 1.437 57.834 56.400 -0.005 0.000 0.902 571 E CB 0.345 30.027 29.700 -0.029 0.000 0.972 571 E HN 0.813 nan 8.360 nan 0.000 0.439 572 G N 3.590 112.313 108.800 -0.128 0.000 2.484 572 G HA2 -0.228 3.689 3.960 -0.072 0.000 0.225 572 G HA3 -0.228 3.689 3.960 -0.072 0.000 0.225 572 G C -0.481 174.421 174.900 0.003 0.000 1.250 572 G CA -0.381 44.626 45.100 -0.156 0.000 0.926 572 G HN 0.539 nan 8.290 nan 0.000 0.581 573 I N 1.130 121.798 120.570 0.164 0.000 2.517 573 I HA 0.395 4.522 4.170 -0.072 0.000 0.285 573 I C 0.570 176.778 176.117 0.151 0.000 1.106 573 I CA -0.005 61.403 61.300 0.179 0.000 1.402 573 I CB 0.287 38.394 38.000 0.178 0.000 1.399 573 I HN 0.402 nan 8.210 nan 0.000 0.535 574 V N 5.814 125.824 119.914 0.160 0.000 2.398 574 V HA 0.177 4.254 4.120 -0.072 0.000 0.282 574 V C -0.192 176.039 176.094 0.228 0.000 1.014 574 V CA -0.651 61.788 62.300 0.231 0.000 0.838 574 V CB 1.788 33.848 31.823 0.395 0.000 1.018 574 V HN 0.629 nan 8.190 nan 0.000 0.432 575 D N 3.802 124.306 120.400 0.173 0.000 2.411 575 D HA 0.264 4.861 4.640 -0.072 0.000 0.225 575 D C -1.197 175.230 176.300 0.212 0.000 1.156 575 D CA -0.005 54.066 54.000 0.119 0.000 0.874 575 D CB 0.677 41.515 40.800 0.062 0.000 1.034 575 D HN 0.547 nan 8.370 nan 0.000 0.502 576 Y N 2.990 123.319 120.300 0.048 0.000 2.412 576 Y HA 0.389 4.896 4.550 -0.072 0.000 0.339 576 Y C 0.844 176.751 175.900 0.011 0.000 1.151 576 Y CA 0.300 58.448 58.100 0.080 0.000 1.355 576 Y CB 0.748 39.303 38.460 0.158 0.000 1.120 576 Y HN 0.519 nan 8.280 nan 0.000 0.529 577 G N 1.846 110.566 108.800 -0.132 0.000 3.444 577 G HA2 -0.285 3.632 3.960 -0.072 0.000 0.222 577 G HA3 -0.285 3.632 3.960 -0.072 0.000 0.222 577 G C -0.677 174.087 174.900 -0.227 0.000 1.358 577 G CA 0.246 45.296 45.100 -0.084 0.000 0.880 577 G HN 0.734 nan 8.290 nan 0.000 0.555 578 V N 2.098 121.695 119.914 -0.529 0.000 2.555 578 V HA 0.560 4.637 4.120 -0.072 0.000 0.302 578 V C 0.495 176.176 176.094 -0.688 0.000 1.038 578 V CA -0.827 61.011 62.300 -0.770 0.000 0.887 578 V CB 1.751 32.764 31.823 -1.350 0.000 0.991 578 V HN 0.415 nan 8.190 nan 0.000 0.434 579 R N 3.897 124.129 120.500 -0.447 0.000 2.441 579 R HA 0.293 4.590 4.340 -0.072 0.000 0.300 579 R C -1.053 175.078 176.300 -0.280 0.000 1.284 579 R CA 0.002 55.958 56.100 -0.239 0.000 1.069 579 R CB -0.114 30.109 30.300 -0.129 0.000 1.087 579 R HN 0.424 nan 8.270 nan 0.000 0.519 580 F N 1.766 121.605 119.950 -0.184 0.000 2.371 580 F HA 0.239 4.722 4.527 -0.074 0.000 0.329 580 F C 0.333 175.946 175.800 -0.312 0.000 1.107 580 F CA -0.619 57.145 58.000 -0.394 0.000 1.137 580 F CB 0.618 39.091 39.000 -0.877 0.000 1.214 580 F HN 0.284 nan 8.300 nan 0.000 0.536 581 F N 3.816 123.633 119.950 -0.222 0.000 2.532 581 F HA 0.479 4.964 4.527 -0.071 0.000 0.365 581 F C -1.539 174.224 175.800 -0.062 0.000 1.112 581 F CA -1.214 56.729 58.000 -0.095 0.000 1.082 581 F CB 0.064 39.080 39.000 0.026 0.000 1.319 581 F HN 0.137 nan 8.300 nan 0.000 0.457 582 F N 6.722 126.534 119.950 -0.230 0.000 2.421 582 F HA 0.311 4.795 4.527 -0.071 0.000 0.358 582 F C -0.195 175.396 175.800 -0.349 0.000 1.115 582 F CA -0.678 57.173 58.000 -0.249 0.000 1.160 582 F CB -0.020 38.857 39.000 -0.206 0.000 1.123 582 F HN 0.427 nan 8.300 nan 0.000 0.508 583 Y N 0.024 120.274 120.300 -0.083 0.000 2.549 583 Y HA 0.834 5.351 4.550 -0.056 0.000 0.339 583 Y C -0.183 175.737 175.900 0.033 0.000 1.053 583 Y CA -1.456 56.602 58.100 -0.070 0.000 1.105 583 Y CB 0.872 39.349 38.460 0.028 0.000 1.258 583 Y HN 0.520 nan 8.280 nan 0.000 0.478 584 T N -1.804 112.859 114.554 0.182 0.000 2.952 584 T HA 0.324 4.631 4.350 -0.072 0.000 0.286 584 T C 0.725 175.499 174.700 0.124 0.000 1.024 584 T CA -0.297 61.837 62.100 0.057 0.000 1.029 584 T CB 1.298 70.169 68.868 0.005 0.000 1.094 584 T HN 0.881 nan 8.240 nan 0.000 0.515 585 S N -0.697 114.929 115.700 -0.124 0.000 2.562 585 S HA 0.045 4.472 4.470 -0.072 0.000 0.221 585 S C 1.602 176.024 174.600 -0.297 0.000 0.975 585 S CA -0.014 57.894 58.200 -0.486 0.000 0.918 585 S CB -0.373 62.560 63.200 -0.444 0.000 0.772 585 S HN 0.776 nan 8.310 nan 0.000 0.531 586 K N 1.712 122.057 120.400 -0.090 0.000 2.044 586 K HA 0.065 4.342 4.320 -0.072 0.000 0.204 586 K C 0.843 177.469 176.600 0.044 0.000 1.049 586 K CA 0.583 56.850 56.287 -0.033 0.000 0.945 586 K CB -0.092 32.394 32.500 -0.024 0.000 0.724 586 K HN 0.514 nan 8.250 nan 0.000 0.440 587 E N 2.018 122.288 120.200 0.116 0.000 2.366 587 E HA 0.077 4.384 4.350 -0.072 0.000 0.266 587 E C -2.389 174.347 176.600 0.228 0.000 1.015 587 E CA -2.271 54.221 56.400 0.155 0.000 0.906 587 E CB 0.888 30.689 29.700 0.167 0.000 0.979 587 E HN 0.040 nan 8.360 nan 0.000 0.443 588 P HA -0.098 nan 4.420 nan 0.000 0.268 588 P C 0.514 177.826 177.300 0.020 0.000 1.208 588 P CA -0.166 62.995 63.100 0.102 0.000 0.777 588 P CB 0.781 32.516 31.700 0.058 0.000 0.875 589 V N 2.289 122.166 119.914 -0.062 0.000 2.343 589 V HA -0.266 3.811 4.120 -0.072 0.000 0.247 589 V C 2.287 178.346 176.094 -0.059 0.000 1.051 589 V CA 2.633 64.848 62.300 -0.142 0.000 1.036 589 V CB -1.651 30.162 31.823 -0.017 0.000 0.654 589 V HN 0.664 nan 8.190 nan 0.000 0.451 590 A N -0.800 122.016 122.820 -0.007 0.000 2.015 590 A HA -0.189 4.088 4.320 -0.072 0.000 0.219 590 A C 2.516 180.087 177.584 -0.021 0.000 1.163 590 A CA 1.950 53.977 52.037 -0.017 0.000 0.646 590 A CB -0.537 18.460 19.000 -0.005 0.000 0.806 590 A HN 0.479 nan 8.150 nan 0.000 0.448 591 S N -0.610 115.088 115.700 -0.004 0.000 2.395 591 S HA -0.041 4.387 4.470 -0.072 0.000 0.225 591 S C 1.825 176.439 174.600 0.023 0.000 1.027 591 S CA 1.102 59.310 58.200 0.015 0.000 0.965 591 S CB -0.443 62.780 63.200 0.039 0.000 0.812 591 S HN 0.487 nan 8.310 nan 0.000 0.482 592 I N 0.925 121.494 120.570 -0.002 0.000 2.233 592 I HA -0.084 4.043 4.170 -0.072 0.000 0.243 592 I C 2.144 178.223 176.117 -0.064 0.000 1.093 592 I CA 1.034 62.335 61.300 0.002 0.000 1.380 592 I CB -0.313 37.591 38.000 -0.161 0.000 1.067 592 I HN 0.265 nan 8.210 nan 0.000 0.413 593 I N 0.355 120.867 120.570 -0.097 0.000 2.264 593 I HA -0.310 3.817 4.170 -0.072 0.000 0.248 593 I C 2.480 178.540 176.117 -0.095 0.000 1.111 593 I CA 1.605 62.842 61.300 -0.106 0.000 1.382 593 I CB -0.379 37.566 38.000 -0.092 0.000 1.060 593 I HN 0.245 nan 8.210 nan 0.000 0.418 594 T N 0.134 114.648 114.554 -0.066 0.000 2.746 594 T HA -0.186 4.121 4.350 -0.072 0.000 0.267 594 T C 1.888 176.556 174.700 -0.053 0.000 1.039 594 T CA 1.220 63.287 62.100 -0.055 0.000 1.142 594 T CB -0.119 68.728 68.868 -0.035 0.000 0.866 594 T HN 0.300 nan 8.240 nan 0.000 0.444 595 K N 0.523 120.899 120.400 -0.038 0.000 2.148 595 K HA 0.091 4.369 4.320 -0.072 0.000 0.204 595 K C 2.070 178.568 176.600 -0.170 0.000 1.050 595 K CA 0.862 57.127 56.287 -0.036 0.000 0.942 595 K CB -0.165 32.397 32.500 0.104 0.000 0.724 595 K HN 0.306 nan 8.250 nan 0.000 0.446 596 L N 0.619 121.698 121.223 -0.240 0.000 2.209 596 L HA -0.066 4.231 4.340 -0.072 0.000 0.207 596 L C 1.682 178.444 176.870 -0.179 0.000 1.094 596 L CA 0.484 55.141 54.840 -0.305 0.000 0.790 596 L CB -0.244 41.612 42.059 -0.338 0.000 0.932 596 L HN 0.123 nan 8.230 nan 0.000 0.447 597 N N -0.497 118.126 118.700 -0.128 0.000 2.270 597 N HA -0.147 4.550 4.740 -0.072 0.000 0.181 597 N C 2.119 177.587 175.510 -0.069 0.000 1.016 597 N CA 1.462 54.458 53.050 -0.089 0.000 0.870 597 N CB -0.140 38.298 38.487 -0.082 0.000 0.979 597 N HN 0.207 nan 8.380 nan 0.000 0.431 598 S N 0.405 116.065 115.700 -0.068 0.000 2.368 598 S HA -0.031 4.396 4.470 -0.072 0.000 0.224 598 S C 1.771 176.342 174.600 -0.049 0.000 1.029 598 S CA 0.573 58.746 58.200 -0.045 0.000 0.988 598 S CB -0.132 63.049 63.200 -0.032 0.000 0.838 598 S HN 0.052 nan 8.310 nan 0.000 0.462 599 L N 2.600 123.776 121.223 -0.079 0.000 2.201 599 L HA 0.189 4.486 4.340 -0.072 0.000 0.212 599 L C 1.321 178.150 176.870 -0.068 0.000 1.105 599 L CA 0.869 55.662 54.840 -0.079 0.000 0.775 599 L CB -1.545 40.432 42.059 -0.136 0.000 0.913 599 L HN 0.459 nan 8.230 nan 0.000 0.440 600 N N 1.555 120.211 118.700 -0.074 0.000 2.689 600 N HA -0.225 4.473 4.740 -0.072 0.000 0.263 600 N C -0.128 175.351 175.510 -0.051 0.000 0.987 600 N CA 0.556 53.572 53.050 -0.057 0.000 0.782 600 N CB -0.303 38.162 38.487 -0.037 0.000 0.903 600 N HN 0.548 nan 8.380 nan 0.000 0.547 601 E N -0.083 120.076 120.200 -0.067 0.000 2.232 601 E HA 0.461 4.768 4.350 -0.072 0.000 0.264 601 E C -2.464 174.107 176.600 -0.048 0.000 0.973 601 E CA -1.829 54.538 56.400 -0.055 0.000 0.849 601 E CB 1.080 30.739 29.700 -0.068 0.000 1.198 601 E HN 0.155 nan 8.360 nan 0.000 0.407 602 P HA 0.185 nan 4.420 nan 0.000 0.280 602 P C -0.931 176.364 177.300 -0.007 0.000 1.244 602 P CA 0.081 63.175 63.100 -0.010 0.000 0.784 602 P CB 0.553 32.257 31.700 0.006 0.000 0.913 603 L N 2.246 123.470 121.223 0.002 0.000 2.303 603 L HA 0.768 5.065 4.340 -0.072 0.000 0.266 603 L C -0.278 176.624 176.870 0.053 0.000 1.011 603 L CA -1.140 53.706 54.840 0.010 0.000 0.818 603 L CB 2.134 44.178 42.059 -0.025 0.000 1.326 603 L HN 0.064 nan 8.230 nan 0.000 0.435 604 V N 0.751 120.711 119.914 0.076 0.000 2.498 604 V HA 0.592 4.669 4.120 -0.072 0.000 0.283 604 V C -0.746 175.409 176.094 0.101 0.000 1.015 604 V CA 0.274 62.639 62.300 0.107 0.000 0.867 604 V CB 1.624 33.597 31.823 0.250 0.000 1.025 604 V HN 0.909 nan 8.190 nan 0.000 0.441 605 T N 5.998 120.586 114.554 0.057 0.000 2.812 605 T HA 0.709 5.016 4.350 -0.072 0.000 0.294 605 T C -0.574 174.150 174.700 0.040 0.000 1.159 605 T CA -0.519 61.634 62.100 0.089 0.000 1.008 605 T CB 1.909 70.832 68.868 0.093 0.000 1.289 605 T HN 0.617 nan 8.240 nan 0.000 0.514 606 M N 1.971 121.624 119.600 0.088 0.000 2.613 606 M HA 0.483 4.920 4.480 -0.072 0.000 0.301 606 M C -2.320 174.004 176.300 0.039 0.000 1.205 606 M CA -2.225 53.102 55.300 0.044 0.000 0.950 606 M CB 1.570 34.253 32.600 0.140 0.000 1.585 606 M HN 0.333 nan 8.290 nan 0.000 0.490 607 P HA 0.084 nan 4.420 nan 0.000 0.259 607 P C -0.927 176.480 177.300 0.178 0.000 1.211 607 P CA 0.271 63.394 63.100 0.038 0.000 0.810 607 P CB -0.375 31.315 31.700 -0.016 0.000 0.815 608 I N 2.986 123.635 120.570 0.131 0.000 2.828 608 I HA 0.022 4.149 4.170 -0.072 0.000 0.292 608 I C 1.721 177.945 176.117 0.177 0.000 1.206 608 I CA 1.435 62.797 61.300 0.104 0.000 1.420 608 I CB -0.648 37.294 38.000 -0.098 0.000 1.368 608 I HN 0.704 nan 8.210 nan 0.000 0.556 609 G N 4.619 113.554 108.800 0.225 0.000 2.232 609 G HA2 -0.323 3.595 3.960 -0.072 0.000 0.226 609 G HA3 -0.323 3.595 3.960 -0.072 0.000 0.226 609 G C 0.201 175.361 174.900 0.435 0.000 0.996 609 G CA -0.449 44.803 45.100 0.253 0.000 0.626 609 G HN 0.601 nan 8.290 nan 0.000 0.509 610 Y N 2.201 122.690 120.300 0.315 0.000 2.677 610 Y HA 0.343 4.848 4.550 -0.075 0.000 0.335 610 Y C 1.795 177.808 175.900 0.187 0.000 1.162 610 Y CA 1.132 59.383 58.100 0.252 0.000 1.483 610 Y CB 0.352 38.922 38.460 0.184 0.000 1.209 610 Y HN 0.873 nan 8.280 nan 0.000 0.528 611 V N 1.880 121.649 119.914 -0.242 0.000 0.550 611 V HA -0.557 3.520 4.120 -0.072 0.000 0.092 611 V C 2.023 178.061 176.094 -0.095 0.000 2.065 611 V CA 2.809 64.946 62.300 -0.271 0.000 3.496 611 V CB -2.304 29.271 31.823 -0.414 0.000 0.788 611 V HN 0.913 nan 8.190 nan 0.000 0.820 612 T N -1.821 112.735 114.554 0.003 0.000 2.737 612 T HA -0.286 4.021 4.350 -0.072 0.000 0.269 612 T C 1.148 175.777 174.700 -0.120 0.000 1.040 612 T CA 2.729 64.835 62.100 0.011 0.000 1.142 612 T CB -0.409 68.559 68.868 0.167 0.000 0.861 612 T HN 0.818 nan 8.240 nan 0.000 0.456 613 H N 0.233 119.216 119.070 -0.146 0.000 2.594 613 H HA 0.504 5.025 4.556 -0.060 0.000 0.279 613 H C 1.613 176.670 175.328 -0.451 0.000 1.042 613 H CA -0.158 55.699 56.048 -0.318 0.000 1.177 613 H CB 0.492 29.985 29.762 -0.447 0.000 1.524 613 H HN 0.592 nan 8.280 nan 0.000 0.537 614 G N -0.056 108.630 108.800 -0.189 0.000 2.141 614 G HA2 -0.259 3.658 3.960 -0.072 0.000 0.231 614 G HA3 -0.259 3.658 3.960 -0.072 0.000 0.231 614 G C -0.294 174.620 174.900 0.023 0.000 0.984 614 G CA -0.402 44.626 45.100 -0.119 0.000 0.660 614 G HN 0.118 nan 8.290 nan 0.000 0.525 615 F N 1.980 121.971 119.950 0.069 0.000 2.375 615 F HA 0.541 5.028 4.527 -0.067 0.000 0.333 615 F C 0.900 176.777 175.800 0.127 0.000 1.104 615 F CA -1.785 56.270 58.000 0.090 0.000 1.149 615 F CB 0.856 39.935 39.000 0.131 0.000 1.190 615 F HN 0.310 nan 8.300 nan 0.000 0.533 616 N N 1.835 120.738 118.700 0.339 0.000 2.447 616 N HA 0.148 4.846 4.740 -0.072 0.000 0.271 616 N C 0.775 176.485 175.510 0.333 0.000 1.226 616 N CA -0.609 52.633 53.050 0.320 0.000 0.980 616 N CB 0.326 38.898 38.487 0.140 0.000 1.206 616 N HN 0.473 nan 8.380 nan 0.000 0.558 617 L N 0.116 121.495 121.223 0.260 0.000 2.043 617 L HA -0.180 4.117 4.340 -0.072 0.000 0.212 617 L C 2.419 179.173 176.870 -0.193 0.000 1.075 617 L CA 1.931 56.741 54.840 -0.050 0.000 0.752 617 L CB -0.979 41.057 42.059 -0.039 0.000 0.891 617 L HN 0.890 nan 8.230 nan 0.000 0.432 618 E N -0.656 119.187 120.200 -0.595 0.000 2.038 618 E HA -0.281 4.026 4.350 -0.072 0.000 0.195 618 E C 2.035 178.362 176.600 -0.455 0.000 1.000 618 E CA 1.818 57.635 56.400 -0.972 0.000 0.803 618 E CB -0.143 28.902 29.700 -1.091 0.000 0.750 618 E HN 0.616 nan 8.360 nan 0.000 0.448 619 E N -0.179 119.814 120.200 -0.345 0.000 2.077 619 E HA -0.173 4.134 4.350 -0.072 0.000 0.193 619 E C 1.966 178.204 176.600 -0.603 0.000 0.989 619 E CA 0.952 57.073 56.400 -0.465 0.000 0.800 619 E CB -0.127 29.291 29.700 -0.470 0.000 0.746 619 E HN 0.394 nan 8.360 nan 0.000 0.452 620 A N 1.090 123.728 122.820 -0.303 0.000 1.969 620 A HA -0.037 4.240 4.320 -0.072 0.000 0.218 620 A C 2.312 179.871 177.584 -0.041 0.000 1.169 620 A CA 1.414 53.398 52.037 -0.088 0.000 0.635 620 A CB -0.446 18.689 19.000 0.226 0.000 0.810 620 A HN 0.289 nan 8.150 nan 0.000 0.445 621 A N -0.098 122.683 122.820 -0.066 0.000 1.930 621 A HA -0.115 4.162 4.320 -0.072 0.000 0.217 621 A C 2.228 179.696 177.584 -0.194 0.000 1.175 621 A CA 1.272 53.213 52.037 -0.160 0.000 0.627 621 A CB -0.403 18.392 19.000 -0.341 0.000 0.815 621 A HN 0.532 nan 8.150 nan 0.000 0.443 622 R N -1.290 119.081 120.500 -0.215 0.000 2.092 622 R HA -0.117 4.180 4.340 -0.072 0.000 0.231 622 R C 2.149 178.349 176.300 -0.166 0.000 1.119 622 R CA 1.478 57.462 56.100 -0.194 0.000 0.970 622 R CB -0.688 29.478 30.300 -0.224 0.000 0.864 622 R HN 0.567 nan 8.270 nan 0.000 0.440 623 c N 0.432 118.918 118.600 -0.191 0.000 2.450 623 c HA 0.043 4.571 4.570 -0.072 0.000 0.279 623 c C 2.550 176.596 174.090 -0.073 0.000 1.335 623 c CA 0.393 56.647 56.329 -0.126 0.000 1.749 623 c CB -0.441 42.000 42.510 -0.114 0.000 1.963 623 c HN 0.435 nan 8.230 nan 0.000 0.501 624 M N 0.252 119.823 119.600 -0.048 0.000 2.374 624 M HA -0.046 4.391 4.480 -0.072 0.000 0.264 624 M C 2.094 178.374 176.300 -0.033 0.000 1.067 624 M CA 1.202 56.500 55.300 -0.004 0.000 1.103 624 M CB -1.107 31.558 32.600 0.108 0.000 1.402 624 M HN 0.436 nan 8.290 nan 0.000 0.444 625 R N -0.511 119.949 120.500 -0.067 0.000 2.105 625 R HA -0.074 4.223 4.340 -0.072 0.000 0.239 625 R C 1.989 178.247 176.300 -0.069 0.000 1.135 625 R CA 1.530 57.589 56.100 -0.069 0.000 0.967 625 R CB -0.422 29.832 30.300 -0.076 0.000 0.861 625 R HN 0.281 nan 8.270 nan 0.000 0.442 626 S N 0.696 116.346 115.700 -0.083 0.000 2.607 626 S HA 0.009 4.436 4.470 -0.072 0.000 0.224 626 S C 0.377 174.908 174.600 -0.114 0.000 0.969 626 S CA -0.026 58.105 58.200 -0.115 0.000 0.927 626 S CB 0.009 63.144 63.200 -0.109 0.000 0.772 626 S HN 0.079 nan 8.310 nan 0.000 0.533 627 L N 2.657 123.831 121.223 -0.081 0.000 2.325 627 L HA 0.291 4.588 4.340 -0.072 0.000 0.284 627 L C 0.976 177.808 176.870 -0.064 0.000 1.089 627 L CA 0.152 54.948 54.840 -0.074 0.000 0.836 627 L CB 0.400 42.425 42.059 -0.057 0.000 1.184 627 L HN -0.074 nan 8.230 nan 0.000 0.444 628 R N 3.401 123.859 120.500 -0.071 0.000 2.189 628 R HA 0.321 4.618 4.340 -0.072 0.000 0.203 628 R C 0.546 176.825 176.300 -0.036 0.000 1.012 628 R CA 0.406 56.478 56.100 -0.046 0.000 1.015 628 R CB 0.127 30.403 30.300 -0.041 0.000 0.938 628 R HN 0.717 nan 8.270 nan 0.000 0.472 629 A N 3.677 126.467 122.820 -0.050 0.000 2.488 629 A HA 0.205 4.482 4.320 -0.072 0.000 0.249 629 A C -2.100 175.462 177.584 -0.038 0.000 1.083 629 A CA -1.286 50.722 52.037 -0.048 0.000 0.768 629 A CB -0.230 18.726 19.000 -0.073 0.000 1.017 629 A HN 0.005 nan 8.150 nan 0.000 0.496 630 P HA 0.236 nan 4.420 nan 0.000 0.261 630 P C -0.382 176.909 177.300 -0.015 0.000 1.183 630 P CA 0.701 63.792 63.100 -0.014 0.000 0.761 630 P CB 0.562 32.258 31.700 -0.005 0.000 0.785 631 A N 3.430 126.240 122.820 -0.017 0.000 2.539 631 A HA 0.560 4.837 4.320 -0.072 0.000 0.296 631 A C -1.070 176.487 177.584 -0.046 0.000 1.073 631 A CA -0.651 51.372 52.037 -0.023 0.000 0.700 631 A CB 1.699 20.681 19.000 -0.029 0.000 1.296 631 A HN 0.265 nan 8.150 nan 0.000 0.405 632 V N 2.202 122.075 119.914 -0.068 0.000 2.311 632 V HA 0.343 4.420 4.120 -0.072 0.000 0.275 632 V C -0.331 175.640 176.094 -0.205 0.000 1.022 632 V CA -0.422 61.770 62.300 -0.180 0.000 0.830 632 V CB 1.115 32.790 31.823 -0.246 0.000 1.012 632 V HN 0.622 nan 8.190 nan 0.000 0.452 633 V N 4.323 124.100 119.914 -0.228 0.000 2.406 633 V HA 0.365 4.442 4.120 -0.072 0.000 0.272 633 V C 0.541 176.411 176.094 -0.374 0.000 1.043 633 V CA -0.020 62.126 62.300 -0.258 0.000 0.915 633 V CB 1.558 33.233 31.823 -0.248 0.000 0.988 633 V HN 0.820 nan 8.190 nan 0.000 0.466 634 S N 4.878 120.392 115.700 -0.309 0.000 2.442 634 S HA 0.699 5.126 4.470 -0.072 0.000 0.297 634 S C -0.441 174.008 174.600 -0.252 0.000 1.131 634 S CA -0.580 57.445 58.200 -0.291 0.000 1.092 634 S CB 1.211 64.330 63.200 -0.136 0.000 0.998 634 S HN 0.850 nan 8.310 nan 0.000 0.478 635 V N 3.202 122.962 119.914 -0.257 0.000 2.994 635 V HA 0.652 4.729 4.120 -0.072 0.000 0.318 635 V C 1.137 177.186 176.094 -0.076 0.000 1.085 635 V CA -0.417 61.756 62.300 -0.211 0.000 0.998 635 V CB 0.956 32.617 31.823 -0.269 0.000 1.063 635 V HN 0.876 nan 8.190 nan 0.000 0.447 636 S N 2.305 117.992 115.700 -0.021 0.000 2.436 636 S HA -0.084 4.343 4.470 -0.072 0.000 0.215 636 S C 1.136 175.759 174.600 0.038 0.000 1.047 636 S CA 1.338 59.565 58.200 0.044 0.000 1.086 636 S CB -0.798 62.455 63.200 0.089 0.000 1.072 636 S HN 1.414 nan 8.310 nan 0.000 0.411 637 S N 2.080 117.799 115.700 0.033 0.000 2.652 637 S HA 0.395 4.822 4.470 -0.072 0.000 0.270 637 S C -2.474 172.135 174.600 0.015 0.000 1.243 637 S CA -1.359 56.861 58.200 0.032 0.000 0.999 637 S CB 0.764 63.987 63.200 0.037 0.000 0.973 637 S HN 0.020 nan 8.310 nan 0.000 0.544 638 P HA 0.072 nan 4.420 nan 0.000 0.229 638 P C -0.050 177.251 177.300 0.002 0.000 1.160 638 P CA 0.824 63.929 63.100 0.009 0.000 0.777 638 P CB -0.154 31.558 31.700 0.021 0.000 0.814 639 D N -0.493 119.912 120.400 0.008 0.000 2.277 639 D HA -0.034 4.563 4.640 -0.072 0.000 0.208 639 D C 1.882 178.184 176.300 0.003 0.000 0.962 639 D CA 0.782 54.785 54.000 0.006 0.000 0.865 639 D CB -0.499 40.310 40.800 0.015 0.000 0.939 639 D HN 0.075 nan 8.370 nan 0.000 0.510 640 A N 0.429 123.253 122.820 0.007 0.000 2.072 640 A HA 0.012 4.289 4.320 -0.072 0.000 0.216 640 A C 2.186 179.777 177.584 0.010 0.000 1.156 640 A CA 0.295 52.339 52.037 0.012 0.000 0.701 640 A CB -0.432 18.571 19.000 0.004 0.000 0.816 640 A HN 0.114 nan 8.150 nan 0.000 0.458 641 V N 0.926 120.833 119.914 -0.012 0.000 2.231 641 V HA -0.302 3.775 4.120 -0.072 0.000 0.248 641 V C 2.996 179.097 176.094 0.012 0.000 1.054 641 V CA 2.685 64.979 62.300 -0.011 0.000 1.015 641 V CB -1.646 30.154 31.823 -0.039 0.000 0.638 641 V HN 0.781 nan 8.190 nan 0.000 0.444 642 T N -1.852 112.688 114.554 -0.022 0.000 2.833 642 T HA -0.187 4.120 4.350 -0.072 0.000 0.269 642 T C 1.738 176.372 174.700 -0.110 0.000 1.054 642 T CA 1.853 63.921 62.100 -0.054 0.000 1.135 642 T CB -0.801 68.034 68.868 -0.054 0.000 0.869 642 T HN 0.581 nan 8.240 nan 0.000 0.466 643 T N 0.801 115.287 114.554 -0.114 0.000 2.701 643 T HA -0.083 4.224 4.350 -0.072 0.000 0.263 643 T C 1.606 176.111 174.700 -0.324 0.000 1.040 643 T CA 1.268 63.207 62.100 -0.269 0.000 1.147 643 T CB -0.826 67.962 68.868 -0.132 0.000 0.865 643 T HN 0.482 nan 8.240 nan 0.000 0.426 644 Y N 2.845 123.067 120.300 -0.129 0.000 2.207 644 Y HA -0.164 4.341 4.550 -0.074 0.000 0.287 644 Y C 2.126 177.995 175.900 -0.051 0.000 1.156 644 Y CA 1.249 59.347 58.100 -0.004 0.000 1.182 644 Y CB -0.520 37.916 38.460 -0.040 0.000 0.979 644 Y HN 0.073 nan 8.280 nan 0.000 0.521 645 N N 0.124 118.791 118.700 -0.055 0.000 2.309 645 N HA -0.087 4.610 4.740 -0.072 0.000 0.182 645 N C 1.955 177.353 175.510 -0.185 0.000 1.018 645 N CA 1.192 54.170 53.050 -0.120 0.000 0.876 645 N CB -0.781 37.684 38.487 -0.038 0.000 0.972 645 N HN 0.567 nan 8.380 nan 0.000 0.434 646 G N -0.362 108.290 108.800 -0.246 0.000 2.394 646 G HA2 -0.196 3.721 3.960 -0.072 0.000 0.214 646 G HA3 -0.196 3.721 3.960 -0.072 0.000 0.214 646 G C 1.044 175.799 174.900 -0.242 0.000 1.176 646 G CA 0.334 45.268 45.100 -0.276 0.000 0.786 646 G HN 0.261 nan 8.290 nan 0.000 0.533 647 Y N -0.123 120.070 120.300 -0.179 0.000 2.352 647 Y HA 0.124 4.629 4.550 -0.074 0.000 0.292 647 Y C 2.452 178.192 175.900 -0.267 0.000 1.136 647 Y CA 0.239 58.216 58.100 -0.205 0.000 1.227 647 Y CB -0.523 37.811 38.460 -0.210 0.000 0.991 647 Y HN 0.180 nan 8.280 nan 0.000 0.545 648 L N -1.060 120.028 121.223 -0.224 0.000 2.095 648 L HA -0.103 4.194 4.340 -0.072 0.000 0.204 648 L C 2.500 179.278 176.870 -0.153 0.000 1.080 648 L CA 1.989 56.666 54.840 -0.271 0.000 0.759 648 L CB -0.853 40.952 42.059 -0.423 0.000 0.914 648 L HN 0.189 nan 8.230 nan 0.000 0.439 649 T N -1.545 112.931 114.554 -0.130 0.000 2.812 649 T HA -0.000 4.307 4.350 -0.072 0.000 0.264 649 T C 1.216 175.876 174.700 -0.067 0.000 1.042 649 T CA 0.966 63.014 62.100 -0.087 0.000 1.140 649 T CB -0.101 68.721 68.868 -0.078 0.000 0.870 649 T HN 0.395 nan 8.240 nan 0.000 0.445 650 S N 1.691 117.352 115.700 -0.066 0.000 2.634 650 S HA 0.329 4.756 4.470 -0.072 0.000 0.254 650 S C 0.474 175.043 174.600 -0.052 0.000 1.299 650 S CA -0.342 57.828 58.200 -0.049 0.000 0.974 650 S CB 0.615 63.793 63.200 -0.037 0.000 1.001 650 S HN 0.767 nan 8.310 nan 0.000 0.584 651 S N 0.395 116.063 115.700 -0.054 0.000 2.589 651 S HA 0.310 4.737 4.470 -0.072 0.000 0.265 651 S C 0.379 174.929 174.600 -0.082 0.000 1.342 651 S CA -0.656 57.496 58.200 -0.080 0.000 1.005 651 S CB 0.816 63.959 63.200 -0.094 0.000 0.909 651 S HN 0.579 nan 8.310 nan 0.000 0.555 652 S N 0.000 115.634 115.700 -0.109 0.000 2.498 652 S HA 0.000 4.427 4.470 -0.072 0.000 0.327 652 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 652 S CB 0.000 63.133 63.200 -0.111 0.000 0.593 652 S HN 0.000 nan 8.310 nan 0.000 0.517