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 2wz1_1_A DATA FIRST_RESID 412 DATA SEQUENCE VPAKRYDNVT ILFSGIVGFN AFCSKHASXX GAMKIVNLLN DLYTRFDTLT DATA SEQUENCE DSRKNPFVYK VETVGDKYMT VSGLPEPCIH HARSICHLAL DMMEIAGQVQ DATA SEQUENCE VDGESVQITI GIHTGEVVTG VIGQRMPRYC LFGNTVNLTS RTETTGEKGK DATA SEQUENCE INVSEYTYRC LMSPENSDPQ FHLEHRGPVS MKGKKEPMQV WFLSRKNTG 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 412 V HA 0.000 nan 4.120 nan 0.000 0.244 412 V C 0.000 176.143 176.094 0.082 0.000 1.182 412 V CA 0.000 62.331 62.300 0.052 0.000 1.235 412 V CB 0.000 31.849 31.823 0.043 0.000 1.184 413 P HA 0.706 nan 4.420 nan 0.000 0.276 413 P C -0.068 177.276 177.300 0.073 0.000 1.252 413 P CA -0.282 62.850 63.100 0.054 0.000 0.802 413 P CB 0.748 32.462 31.700 0.023 0.000 1.035 414 A N 1.439 124.294 122.820 0.057 0.000 2.531 414 A HA 0.331 4.652 4.320 0.003 0.000 0.236 414 A C 0.254 177.848 177.584 0.016 0.000 1.062 414 A CA 0.413 52.484 52.037 0.058 0.000 0.760 414 A CB -0.411 18.608 19.000 0.031 0.000 0.995 414 A HN 0.590 nan 8.150 nan 0.000 0.501 415 K N 0.896 121.303 120.400 0.012 0.000 2.498 415 K HA 0.447 4.769 4.320 0.003 0.000 0.254 415 K C -0.624 175.896 176.600 -0.133 0.000 0.933 415 K CA -0.619 55.592 56.287 -0.126 0.000 0.806 415 K CB 1.629 33.977 32.500 -0.253 0.000 1.301 415 K HN 0.802 nan 8.250 nan 0.000 0.432 416 R N 3.039 123.421 120.500 -0.198 0.000 2.368 416 R HA 0.310 4.652 4.340 0.003 0.000 0.302 416 R C -1.362 174.766 176.300 -0.288 0.000 1.002 416 R CA -0.319 55.704 56.100 -0.128 0.000 0.929 416 R CB 0.602 30.859 30.300 -0.072 0.000 1.073 416 R HN 0.538 nan 8.270 nan 0.000 0.464 417 Y N 2.050 122.330 120.300 -0.033 0.000 2.364 417 Y HA 0.283 4.835 4.550 0.003 0.000 0.340 417 Y C 0.015 175.872 175.900 -0.071 0.000 0.975 417 Y CA -0.627 57.441 58.100 -0.054 0.000 1.089 417 Y CB 1.820 40.241 38.460 -0.065 0.000 1.192 417 Y HN 0.524 nan 8.280 nan 0.000 0.454 418 D N 2.262 122.697 120.400 0.058 0.000 2.332 418 D HA 0.182 4.824 4.640 0.003 0.000 0.252 418 D C -0.412 175.839 176.300 -0.082 0.000 1.050 418 D CA -0.268 53.725 54.000 -0.012 0.000 0.970 418 D CB 0.927 41.715 40.800 -0.019 0.000 1.141 418 D HN 0.586 nan 8.370 nan 0.000 0.485 419 N N -0.319 118.283 118.700 -0.165 0.000 2.746 419 N HA -0.138 4.603 4.740 0.003 0.000 0.250 419 N C -1.104 173.946 175.510 -0.768 0.000 1.055 419 N CA 0.328 53.115 53.050 -0.438 0.000 0.699 419 N CB -1.302 36.997 38.487 -0.314 0.000 0.919 419 N HN 0.115 nan 8.380 nan 0.000 0.548 420 V N 0.397 120.048 119.914 -0.440 0.000 2.513 420 V HA 0.497 4.619 4.120 0.003 0.000 0.299 420 V C 0.670 176.681 176.094 -0.138 0.000 1.035 420 V CA -0.389 61.734 62.300 -0.296 0.000 0.889 420 V CB 2.315 34.039 31.823 -0.164 0.000 0.988 420 V HN 0.207 nan 8.190 nan 0.000 0.440 421 T N 5.984 120.553 114.554 0.025 0.000 2.797 421 T HA 0.697 5.049 4.350 0.003 0.000 0.279 421 T C -0.347 174.357 174.700 0.008 0.000 0.991 421 T CA -0.170 61.980 62.100 0.083 0.000 0.979 421 T CB 0.994 69.981 68.868 0.199 0.000 0.943 421 T HN 0.398 nan 8.240 nan 0.000 0.444 422 I N 3.220 123.784 120.570 -0.009 0.000 2.530 422 I HA 0.558 4.730 4.170 0.003 0.000 0.297 422 I C -0.710 175.380 176.117 -0.046 0.000 1.011 422 I CA -1.087 60.174 61.300 -0.065 0.000 1.107 422 I CB 2.073 40.029 38.000 -0.074 0.000 1.285 422 I HN 0.352 nan 8.210 nan 0.000 0.436 423 L N 5.497 126.639 121.223 -0.135 0.000 2.362 423 L HA 0.611 4.953 4.340 0.003 0.000 0.275 423 L C -1.684 175.046 176.870 -0.233 0.000 0.998 423 L CA -0.301 54.485 54.840 -0.090 0.000 0.820 423 L CB 1.667 43.685 42.059 -0.068 0.000 1.270 423 L HN 0.407 nan 8.230 nan 0.000 0.415 424 F N 2.744 122.703 119.950 0.015 0.000 2.508 424 F HA 0.524 5.052 4.527 0.002 0.000 0.325 424 F C 0.224 176.036 175.800 0.020 0.000 1.090 424 F CA -0.320 57.688 58.000 0.014 0.000 0.945 424 F CB 2.311 41.322 39.000 0.018 0.000 1.156 424 F HN 0.386 nan 8.300 nan 0.000 0.463 425 S N 1.709 117.560 115.700 0.251 0.000 2.532 425 S HA 0.832 5.304 4.470 0.003 0.000 0.299 425 S C -0.369 174.357 174.600 0.210 0.000 1.105 425 S CA -0.442 57.857 58.200 0.165 0.000 1.018 425 S CB 1.149 64.374 63.200 0.041 0.000 1.021 425 S HN 0.909 nan 8.310 nan 0.000 0.483 426 G N 2.663 111.555 108.800 0.154 0.000 2.685 426 G HA2 0.713 4.674 3.960 0.003 0.000 0.298 426 G HA3 0.713 4.674 3.960 0.003 0.000 0.298 426 G C -1.293 173.660 174.900 0.089 0.000 1.277 426 G CA -0.765 44.401 45.100 0.110 0.000 0.986 426 G HN 0.730 nan 8.290 nan 0.000 0.487 427 I N 0.867 121.455 120.570 0.030 0.000 2.339 427 I HA 0.218 4.390 4.170 0.003 0.000 0.290 427 I C 0.072 176.250 176.117 0.101 0.000 0.994 427 I CA -0.833 60.489 61.300 0.036 0.000 1.191 427 I CB 1.953 39.922 38.000 -0.053 0.000 1.343 427 I HN 0.017 nan 8.210 nan 0.000 0.458 428 V N 6.008 125.968 119.914 0.078 0.000 2.599 428 V HA 0.148 4.270 4.120 0.003 0.000 0.300 428 V C 1.315 177.472 176.094 0.104 0.000 1.034 428 V CA 1.049 63.398 62.300 0.081 0.000 1.115 428 V CB 0.464 32.316 31.823 0.049 0.000 0.934 428 V HN 1.162 nan 8.190 nan 0.000 0.485 429 G N 4.097 112.971 108.800 0.123 0.000 2.155 429 G HA2 -0.355 3.606 3.960 0.003 0.000 0.257 429 G HA3 -0.355 3.606 3.960 0.003 0.000 0.257 429 G C 0.559 175.580 174.900 0.203 0.000 0.983 429 G CA 0.665 45.846 45.100 0.136 0.000 0.676 429 G HN 0.792 nan 8.290 nan 0.000 0.528 430 F N 1.676 121.674 119.950 0.079 0.000 2.134 430 F HA -0.053 4.475 4.527 0.002 0.000 0.299 430 F C 2.308 178.212 175.800 0.174 0.000 1.097 430 F CA 2.188 60.260 58.000 0.120 0.000 1.264 430 F CB -0.178 38.869 39.000 0.078 0.000 1.001 430 F HN 0.228 nan 8.300 nan 0.000 0.479 431 N N 0.709 119.499 118.700 0.151 0.000 2.069 431 N HA -0.195 4.546 4.740 0.003 0.000 0.191 431 N C 2.003 177.505 175.510 -0.014 0.000 1.031 431 N CA 1.631 54.705 53.050 0.041 0.000 0.852 431 N CB -0.836 37.702 38.487 0.086 0.000 1.018 431 N HN 0.409 nan 8.380 nan 0.000 0.423 432 A N 0.395 123.237 122.820 0.036 0.000 1.969 432 A HA -0.078 4.243 4.320 0.003 0.000 0.218 432 A C 2.084 179.677 177.584 0.016 0.000 1.169 432 A CA 0.644 52.692 52.037 0.019 0.000 0.635 432 A CB -0.799 18.226 19.000 0.042 0.000 0.810 432 A HN 0.264 nan 8.150 nan 0.000 0.445 433 F N 0.643 120.533 119.950 -0.099 0.000 2.102 433 F HA -0.257 4.272 4.527 0.003 0.000 0.298 433 F C 2.462 178.192 175.800 -0.116 0.000 1.105 433 F CA 1.830 59.791 58.000 -0.066 0.000 1.239 433 F CB -0.616 38.342 39.000 -0.070 0.000 0.991 433 F HN 0.313 nan 8.300 nan 0.000 0.474 434 C N -0.135 119.031 119.300 -0.223 0.000 2.413 434 C HA -0.163 4.299 4.460 0.003 0.000 0.276 434 C C 3.152 178.022 174.990 -0.200 0.000 1.248 434 C CA 1.480 60.331 59.018 -0.278 0.000 1.742 434 C CB -1.641 25.909 27.740 -0.317 0.000 2.017 434 C HN 0.690 nan 8.230 nan 0.000 0.481 435 S N 0.331 115.935 115.700 -0.161 0.000 2.527 435 S HA -0.088 4.384 4.470 0.003 0.000 0.222 435 S C 1.742 176.234 174.600 -0.179 0.000 0.985 435 S CA 1.092 59.213 58.200 -0.132 0.000 0.921 435 S CB -0.420 62.728 63.200 -0.087 0.000 0.772 435 S HN 0.767 nan 8.310 nan 0.000 0.529 436 K N 0.215 120.452 120.400 -0.271 0.000 2.211 436 K HA 0.040 4.362 4.320 0.003 0.000 0.201 436 K C 0.902 177.150 176.600 -0.587 0.000 1.052 436 K CA 0.627 56.667 56.287 -0.411 0.000 0.973 436 K CB -0.075 32.139 32.500 -0.476 0.000 0.766 436 K HN 0.470 nan 8.250 nan 0.000 0.466 437 H N -0.014 118.834 119.070 -0.369 0.000 2.487 437 H HA 0.239 4.796 4.556 0.002 0.000 0.290 437 H C -0.411 174.778 175.328 -0.232 0.000 1.081 437 H CA 0.044 55.877 56.048 -0.359 0.000 1.116 437 H CB 0.718 30.120 29.762 -0.600 0.000 1.560 437 H HN 0.146 nan 8.280 nan 0.000 0.548 438 A N 2.047 124.796 122.820 -0.119 0.000 2.993 438 A HA 0.298 4.619 4.320 0.003 0.000 0.281 438 A C 0.481 178.031 177.584 -0.057 0.000 1.847 438 A CA 0.316 52.307 52.037 -0.078 0.000 1.470 438 A CB -0.736 18.218 19.000 -0.078 0.000 1.028 438 A HN 0.439 nan 8.150 nan 0.000 0.604 443 A N 0.509 123.313 122.820 -0.027 0.000 1.933 443 A HA 0.174 4.496 4.320 0.003 0.000 0.218 443 A C 2.233 179.814 177.584 -0.004 0.000 1.175 443 A CA 2.364 54.392 52.037 -0.014 0.000 0.628 443 A CB -0.331 18.668 19.000 -0.002 0.000 0.814 443 A HN 0.429 nan 8.150 nan 0.000 0.444 444 M N -0.161 119.432 119.600 -0.013 0.000 2.319 444 M HA -0.004 4.477 4.480 0.003 0.000 0.265 444 M C 1.723 178.017 176.300 -0.010 0.000 1.068 444 M CA 1.398 56.694 55.300 -0.006 0.000 1.118 444 M CB -0.422 32.173 32.600 -0.008 0.000 1.395 444 M HN 0.373 nan 8.290 nan 0.000 0.435 445 K N -0.385 119.987 120.400 -0.048 0.000 2.097 445 K HA -0.116 4.206 4.320 0.003 0.000 0.206 445 K C 1.820 178.485 176.600 0.108 0.000 1.049 445 K CA 1.543 57.803 56.287 -0.045 0.000 0.933 445 K CB -0.365 31.977 32.500 -0.264 0.000 0.717 445 K HN 0.351 nan 8.250 nan 0.000 0.442 446 I N 0.440 121.091 120.570 0.134 0.000 2.142 446 I HA -0.296 3.876 4.170 0.003 0.000 0.240 446 I C 2.237 178.451 176.117 0.161 0.000 1.078 446 I CA 1.122 62.583 61.300 0.268 0.000 1.343 446 I CB -0.342 37.771 38.000 0.189 0.000 1.046 446 I HN -0.079 nan 8.210 nan 0.000 0.405 447 V N 1.167 121.133 119.914 0.087 0.000 2.332 447 V HA -0.285 3.837 4.120 0.003 0.000 0.248 447 V C 2.203 178.296 176.094 -0.002 0.000 1.055 447 V CA 2.016 64.342 62.300 0.043 0.000 1.038 447 V CB -0.823 31.021 31.823 0.035 0.000 0.651 447 V HN 0.444 nan 8.190 nan 0.000 0.450 448 N N -0.021 118.678 118.700 -0.001 0.000 2.120 448 N HA -0.135 4.607 4.740 0.003 0.000 0.188 448 N C 1.644 177.113 175.510 -0.067 0.000 1.024 448 N CA 1.332 54.364 53.050 -0.029 0.000 0.852 448 N CB -0.574 37.901 38.487 -0.020 0.000 1.003 448 N HN 0.398 nan 8.380 nan 0.000 0.424 449 L N 1.151 122.340 121.223 -0.056 0.000 1.989 449 L HA -0.055 4.286 4.340 0.003 0.000 0.211 449 L C 1.940 178.661 176.870 -0.247 0.000 1.071 449 L CA 1.473 56.233 54.840 -0.134 0.000 0.749 449 L CB -0.859 41.124 42.059 -0.126 0.000 0.890 449 L HN 0.121 nan 8.230 nan 0.000 0.431 450 L N -0.348 120.718 121.223 -0.261 0.000 2.046 450 L HA -0.189 4.152 4.340 0.003 0.000 0.208 450 L C 2.375 178.927 176.870 -0.531 0.000 1.077 450 L CA 1.198 55.700 54.840 -0.564 0.000 0.747 450 L CB -0.805 40.992 42.059 -0.437 0.000 0.896 450 L HN 0.378 nan 8.230 nan 0.000 0.432 451 N N -0.283 118.277 118.700 -0.233 0.000 2.188 451 N HA -0.191 4.551 4.740 0.003 0.000 0.184 451 N C 1.538 176.971 175.510 -0.128 0.000 1.018 451 N CA 1.225 54.207 53.050 -0.113 0.000 0.858 451 N CB -0.310 38.152 38.487 -0.043 0.000 0.989 451 N HN 0.280 nan 8.380 nan 0.000 0.426 452 D N 0.781 121.084 120.400 -0.162 0.000 2.084 452 D HA -0.109 4.533 4.640 0.003 0.000 0.194 452 D C 2.009 178.168 176.300 -0.234 0.000 0.990 452 D CA 0.538 54.443 54.000 -0.157 0.000 0.826 452 D CB -0.192 40.523 40.800 -0.142 0.000 0.971 452 D HN 0.068 nan 8.370 nan 0.000 0.453 453 L N -0.031 120.976 121.223 -0.359 0.000 2.017 453 L HA -0.178 4.164 4.340 0.003 0.000 0.208 453 L C 2.194 178.695 176.870 -0.615 0.000 1.073 453 L CA 1.595 56.102 54.840 -0.554 0.000 0.745 453 L CB -0.907 40.774 42.059 -0.629 0.000 0.894 453 L HN 0.094 nan 8.230 nan 0.000 0.432 454 Y N -0.428 119.613 120.300 -0.432 0.000 2.314 454 Y HA -0.081 4.471 4.550 0.003 0.000 0.293 454 Y C 2.669 178.512 175.900 -0.095 0.000 1.129 454 Y CA 1.173 59.127 58.100 -0.243 0.000 1.201 454 Y CB -1.632 36.874 38.460 0.077 0.000 0.999 454 Y HN 0.212 nan 8.280 nan 0.000 0.541 455 T N -0.029 114.560 114.554 0.058 0.000 2.821 455 T HA -0.142 4.210 4.350 0.003 0.000 0.267 455 T C 2.052 176.757 174.700 0.008 0.000 1.046 455 T CA 1.274 63.401 62.100 0.045 0.000 1.139 455 T CB -0.081 68.796 68.868 0.014 0.000 0.871 455 T HN 0.305 nan 8.240 nan 0.000 0.454 456 R N 0.107 120.558 120.500 -0.082 0.000 2.075 456 R HA 0.008 4.350 4.340 0.003 0.000 0.232 456 R C 2.190 178.518 176.300 0.048 0.000 1.126 456 R CA 1.139 57.204 56.100 -0.058 0.000 0.963 456 R CB -0.437 29.787 30.300 -0.127 0.000 0.858 456 R HN 0.319 nan 8.270 nan 0.000 0.435 457 F N 1.762 121.641 119.950 -0.119 0.000 2.161 457 F HA -0.184 4.345 4.527 0.004 0.000 0.300 457 F C 1.884 177.649 175.800 -0.059 0.000 1.089 457 F CA 0.941 58.802 58.000 -0.232 0.000 1.282 457 F CB -0.815 37.698 39.000 -0.811 0.000 1.010 457 F HN -0.019 nan 8.300 nan 0.000 0.485 458 D N -0.395 120.136 120.400 0.218 0.000 2.218 458 D HA -0.135 4.507 4.640 0.003 0.000 0.204 458 D C 2.352 178.721 176.300 0.115 0.000 0.976 458 D CA 1.823 55.939 54.000 0.192 0.000 0.853 458 D CB -0.766 40.129 40.800 0.159 0.000 0.939 458 D HN 0.361 nan 8.370 nan 0.000 0.481 459 T N -1.623 112.987 114.554 0.093 0.000 2.962 459 T HA -0.060 4.292 4.350 0.003 0.000 0.270 459 T C 2.070 176.810 174.700 0.067 0.000 1.088 459 T CA 0.628 62.767 62.100 0.065 0.000 1.127 459 T CB -0.266 68.631 68.868 0.050 0.000 0.883 459 T HN 0.162 nan 8.240 nan 0.000 0.493 460 L N 1.183 122.458 121.223 0.088 0.000 2.357 460 L HA 0.170 4.511 4.340 0.003 0.000 0.211 460 L C 2.950 179.865 176.870 0.076 0.000 1.075 460 L CA 1.159 56.045 54.840 0.077 0.000 0.830 460 L CB -0.378 41.726 42.059 0.075 0.000 0.996 460 L HN 0.426 nan 8.230 nan 0.000 0.467 461 T N -4.806 109.806 114.554 0.095 0.000 3.060 461 T HA -0.002 4.350 4.350 0.003 0.000 0.249 461 T C 0.749 175.472 174.700 0.040 0.000 1.079 461 T CA -0.379 61.769 62.100 0.079 0.000 1.013 461 T CB -0.156 68.782 68.868 0.116 0.000 0.975 461 T HN 0.081 nan 8.240 nan 0.000 0.518 462 D N 2.517 122.940 120.400 0.039 0.000 2.488 462 D HA -0.027 4.615 4.640 0.003 0.000 0.238 462 D C 1.489 177.788 176.300 -0.001 0.000 1.138 462 D CA 0.600 54.608 54.000 0.013 0.000 0.873 462 D CB 1.398 42.209 40.800 0.017 0.000 1.183 462 D HN 0.429 nan 8.370 nan 0.000 0.458 463 S N 4.087 119.779 115.700 -0.014 0.000 2.419 463 S HA -0.190 4.281 4.470 0.003 0.000 0.233 463 S C 1.687 176.261 174.600 -0.043 0.000 1.016 463 S CA 0.695 58.878 58.200 -0.029 0.000 0.974 463 S CB 0.006 63.194 63.200 -0.021 0.000 0.786 463 S HN 0.521 nan 8.310 nan 0.000 0.492 464 R N 1.021 121.504 120.500 -0.028 0.000 2.148 464 R HA 0.120 4.461 4.340 0.003 0.000 0.227 464 R C 2.307 178.590 176.300 -0.028 0.000 1.103 464 R CA 1.377 57.460 56.100 -0.028 0.000 0.983 464 R CB -0.167 30.123 30.300 -0.016 0.000 0.874 464 R HN 0.406 nan 8.270 nan 0.000 0.451 465 K N -0.054 120.335 120.400 -0.018 0.000 2.168 465 K HA 0.049 4.370 4.320 0.003 0.000 0.201 465 K C -0.112 176.477 176.600 -0.018 0.000 1.049 465 K CA 0.857 57.139 56.287 -0.008 0.000 0.974 465 K CB 0.491 33.000 32.500 0.014 0.000 0.792 465 K HN -0.075 nan 8.250 nan 0.000 0.463 466 N N 0.118 118.799 118.700 -0.031 0.000 2.581 466 N HA 0.205 4.947 4.740 0.003 0.000 0.279 466 N C -2.564 172.874 175.510 -0.122 0.000 1.124 466 N CA -1.623 51.406 53.050 -0.034 0.000 0.833 466 N CB 1.872 40.396 38.487 0.062 0.000 1.338 466 N HN -0.072 nan 8.380 nan 0.000 0.533 467 P HA 0.093 nan 4.420 nan 0.000 0.245 467 P C 0.520 177.616 177.300 -0.339 0.000 1.212 467 P CA 0.400 63.263 63.100 -0.396 0.000 0.774 467 P CB -0.026 31.335 31.700 -0.564 0.000 0.999 468 F N 0.169 120.161 119.950 0.070 0.000 2.776 468 F HA 0.090 4.619 4.527 0.003 0.000 0.300 468 F C 1.491 177.327 175.800 0.059 0.000 1.116 468 F CA -0.205 57.835 58.000 0.066 0.000 1.375 468 F CB -0.409 38.673 39.000 0.138 0.000 1.109 468 F HN -0.218 nan 8.300 nan 0.000 0.585 469 V N -2.764 117.264 119.914 0.191 0.000 2.960 469 V HA 0.605 4.727 4.120 0.003 0.000 0.315 469 V C -1.685 174.499 176.094 0.151 0.000 1.087 469 V CA -1.232 61.160 62.300 0.153 0.000 0.982 469 V CB 2.284 34.184 31.823 0.128 0.000 1.039 469 V HN 0.046 nan 8.190 nan 0.000 0.437 470 Y N 2.219 122.499 120.300 -0.033 0.000 2.329 470 Y HA 0.519 5.070 4.550 0.003 0.000 0.328 470 Y C -0.063 175.780 175.900 -0.096 0.000 0.992 470 Y CA -0.863 57.199 58.100 -0.063 0.000 1.151 470 Y CB 1.644 40.059 38.460 -0.075 0.000 1.150 470 Y HN 0.955 nan 8.280 nan 0.000 0.450 471 K N 5.550 125.627 120.400 -0.537 0.000 2.379 471 K HA 0.467 4.789 4.320 0.003 0.000 0.284 471 K C -1.422 174.747 176.600 -0.719 0.000 1.044 471 K CA -0.248 55.715 56.287 -0.539 0.000 0.974 471 K CB 0.537 32.778 32.500 -0.431 0.000 0.962 471 K HN 0.547 nan 8.250 nan 0.000 0.474 472 V N 4.888 124.512 119.914 -0.484 0.000 2.398 472 V HA 0.124 4.246 4.120 0.003 0.000 0.286 472 V C -0.254 175.655 176.094 -0.309 0.000 1.026 472 V CA -0.880 61.235 62.300 -0.308 0.000 0.868 472 V CB 1.440 33.160 31.823 -0.171 0.000 0.982 472 V HN 0.775 nan 8.190 nan 0.000 0.443 473 E N 2.781 122.854 120.200 -0.211 0.000 2.351 473 E HA 0.278 4.630 4.350 0.003 0.000 0.266 473 E C 0.110 176.642 176.600 -0.114 0.000 1.031 473 E CA 0.256 56.557 56.400 -0.166 0.000 0.911 473 E CB 1.340 30.984 29.700 -0.093 0.000 0.986 473 E HN 0.741 nan 8.360 nan 0.000 0.446 474 T N 0.209 114.696 114.554 -0.110 0.000 2.742 474 T HA 0.404 4.756 4.350 0.003 0.000 0.282 474 T C -0.237 174.471 174.700 0.014 0.000 1.025 474 T CA -0.538 61.544 62.100 -0.029 0.000 1.020 474 T CB 1.010 69.892 68.868 0.024 0.000 1.317 474 T HN 0.273 nan 8.240 nan 0.000 0.538 475 V N 1.336 121.283 119.914 0.055 0.000 3.061 475 V HA 0.386 4.507 4.120 0.003 0.000 0.306 475 V C 1.747 177.901 176.094 0.099 0.000 1.118 475 V CA 0.666 63.009 62.300 0.071 0.000 1.231 475 V CB -0.412 31.451 31.823 0.067 0.000 0.956 475 V HN 1.029 nan 8.190 nan 0.000 0.499 476 G N 2.369 111.244 108.800 0.124 0.000 2.440 476 G HA2 -0.263 3.699 3.960 0.003 0.000 0.218 476 G HA3 -0.263 3.699 3.960 0.003 0.000 0.218 476 G C 0.916 175.935 174.900 0.198 0.000 1.154 476 G CA 0.971 46.180 45.100 0.181 0.000 0.767 476 G HN 1.100 nan 8.290 nan 0.000 0.552 477 D N -0.492 119.967 120.400 0.099 0.000 2.349 477 D HA 0.068 4.710 4.640 0.003 0.000 0.224 477 D C 0.504 176.811 176.300 0.011 0.000 1.029 477 D CA 0.364 54.307 54.000 -0.095 0.000 0.879 477 D CB 0.197 40.940 40.800 -0.094 0.000 0.906 477 D HN 0.053 nan 8.370 nan 0.000 0.528 478 K N -0.023 120.462 120.400 0.142 0.000 2.375 478 K HA 0.331 4.652 4.320 0.003 0.000 0.249 478 K C -1.490 175.194 176.600 0.139 0.000 0.942 478 K CA -0.929 55.471 56.287 0.189 0.000 0.806 478 K CB 1.989 34.611 32.500 0.203 0.000 1.227 478 K HN 0.026 nan 8.250 nan 0.000 0.430 479 Y N 1.464 121.752 120.300 -0.020 0.000 2.352 479 Y HA 0.503 5.054 4.550 0.002 0.000 0.339 479 Y C -0.559 175.255 175.900 -0.143 0.000 0.992 479 Y CA -0.720 57.243 58.100 -0.228 0.000 1.100 479 Y CB 1.616 39.941 38.460 -0.226 0.000 1.192 479 Y HN 0.556 nan 8.280 nan 0.000 0.458 480 M N 5.186 124.527 119.600 -0.431 0.000 2.395 480 M HA 0.566 5.048 4.480 0.003 0.000 0.307 480 M C -1.676 174.326 176.300 -0.497 0.000 1.091 480 M CA -0.097 54.881 55.300 -0.536 0.000 0.919 480 M CB 1.736 33.961 32.600 -0.626 0.000 1.662 480 M HN 0.754 nan 8.290 nan 0.000 0.440 481 T N 3.519 117.858 114.554 -0.358 0.000 2.923 481 T HA 0.678 5.030 4.350 0.003 0.000 0.311 481 T C -1.197 173.411 174.700 -0.154 0.000 1.183 481 T CA -0.658 61.309 62.100 -0.222 0.000 1.020 481 T CB 2.017 70.829 68.868 -0.094 0.000 1.165 481 T HN 0.640 nan 8.240 nan 0.000 0.482 482 V N -0.671 119.208 119.914 -0.058 0.000 3.102 482 V HA 1.015 5.137 4.120 0.003 0.000 0.312 482 V C -0.625 175.489 176.094 0.034 0.000 1.135 482 V CA -0.807 61.476 62.300 -0.028 0.000 1.022 482 V CB 2.073 33.870 31.823 -0.044 0.000 1.056 482 V HN 0.853 nan 8.190 nan 0.000 0.436 483 S N 0.392 116.108 115.700 0.027 0.000 2.547 483 S HA 0.777 5.249 4.470 0.003 0.000 0.281 483 S C 0.517 175.111 174.600 -0.009 0.000 1.118 483 S CA 0.683 58.916 58.200 0.055 0.000 0.947 483 S CB 1.165 64.441 63.200 0.126 0.000 1.053 483 S HN 2.823 nan 8.310 nan 0.000 0.482 484 G N 1.800 110.567 108.800 -0.055 0.000 2.184 484 G HA2 -0.101 3.861 3.960 0.003 0.000 0.206 484 G HA3 -0.101 3.861 3.960 0.003 0.000 0.206 484 G C -0.501 174.236 174.900 -0.272 0.000 0.995 484 G CA 0.302 45.318 45.100 -0.140 0.000 0.651 484 G HN 1.641 nan 8.290 nan 0.000 0.511 485 L N -3.830 117.168 121.223 -0.375 0.000 2.518 485 L HA 0.895 5.237 4.340 0.003 0.000 0.257 485 L C -2.098 174.437 176.870 -0.558 0.000 0.980 485 L CA -1.660 52.746 54.840 -0.725 0.000 0.837 485 L CB 1.303 42.653 42.059 -1.182 0.000 1.410 485 L HN -0.161 nan 8.230 nan 0.000 0.410 486 P HA 0.021 nan 4.420 nan 0.000 0.233 486 P C -0.385 176.788 177.300 -0.211 0.000 1.167 486 P CA 0.844 63.652 63.100 -0.488 0.000 0.770 486 P CB 0.377 31.853 31.700 -0.374 0.000 0.837 487 E N 1.120 121.208 120.200 -0.186 0.000 2.156 487 E HA 0.354 4.706 4.350 0.003 0.000 0.279 487 E C -2.376 174.201 176.600 -0.040 0.000 0.965 487 E CA -2.516 53.852 56.400 -0.054 0.000 0.789 487 E CB 0.945 30.621 29.700 -0.040 0.000 1.098 487 E HN 0.135 nan 8.360 nan 0.000 0.397 488 P HA 0.050 nan 4.420 nan 0.000 0.269 488 P C -0.539 176.760 177.300 -0.003 0.000 1.215 488 P CA -0.299 62.809 63.100 0.012 0.000 0.780 488 P CB 0.630 32.357 31.700 0.045 0.000 0.898 489 C N 4.309 123.597 119.300 -0.021 0.000 2.505 489 C HA 0.380 4.841 4.460 0.003 0.000 0.342 489 C C 1.682 176.632 174.990 -0.065 0.000 1.121 489 C CA -0.436 58.527 59.018 -0.091 0.000 1.306 489 C CB -0.986 26.694 27.740 -0.100 0.000 1.897 489 C HN 0.655 nan 8.230 nan 0.000 0.446 490 I N 2.984 123.487 120.570 -0.112 0.000 2.335 490 I HA -0.170 4.002 4.170 0.003 0.000 0.251 490 I C 1.486 177.603 176.117 0.001 0.000 1.129 490 I CA 1.654 62.956 61.300 0.003 0.000 1.402 490 I CB -0.152 37.857 38.000 0.014 0.000 1.069 490 I HN 0.883 nan 8.210 nan 0.000 0.424 491 H N -1.483 117.550 119.070 -0.061 0.000 2.591 491 H HA 0.160 4.717 4.556 0.003 0.000 0.302 491 H C 1.400 176.627 175.328 -0.170 0.000 1.163 491 H CA -0.443 55.501 56.048 -0.173 0.000 1.049 491 H CB -1.252 28.383 29.762 -0.212 0.000 1.543 491 H HN 0.424 nan 8.280 nan 0.000 0.523 492 H N -1.157 117.865 119.070 -0.081 0.000 2.352 492 H HA -0.079 4.479 4.556 0.003 0.000 0.299 492 H C 2.085 177.426 175.328 0.023 0.000 1.097 492 H CA 1.545 57.571 56.048 -0.036 0.000 1.311 492 H CB -0.261 29.472 29.762 -0.048 0.000 1.377 492 H HN 0.449 nan 8.280 nan 0.000 0.504 493 A N 1.072 123.631 122.820 -0.436 0.000 1.929 493 A HA -0.074 4.248 4.320 0.003 0.000 0.216 493 A C 2.489 180.037 177.584 -0.059 0.000 1.176 493 A CA 1.128 53.057 52.037 -0.180 0.000 0.628 493 A CB -0.663 18.195 19.000 -0.236 0.000 0.816 493 A HN 0.440 nan 8.150 nan 0.000 0.444 494 R N -0.047 120.451 120.500 -0.004 0.000 2.091 494 R HA -0.122 4.220 4.340 0.003 0.000 0.238 494 R C 2.278 178.726 176.300 0.247 0.000 1.136 494 R CA 1.903 58.117 56.100 0.189 0.000 0.959 494 R CB -0.284 30.098 30.300 0.137 0.000 0.856 494 R HN 0.486 nan 8.270 nan 0.000 0.437 495 S N 0.536 116.359 115.700 0.204 0.000 2.368 495 S HA -0.067 4.405 4.470 0.003 0.000 0.224 495 S C 1.839 176.553 174.600 0.190 0.000 1.029 495 S CA 0.908 59.251 58.200 0.238 0.000 0.988 495 S CB -0.075 63.277 63.200 0.252 0.000 0.838 495 S HN 0.268 nan 8.310 nan 0.000 0.462 496 I N 1.130 121.766 120.570 0.111 0.000 2.353 496 I HA -0.121 4.051 4.170 0.003 0.000 0.248 496 I C 2.289 178.409 176.117 0.004 0.000 1.119 496 I CA 0.766 62.100 61.300 0.057 0.000 1.417 496 I CB -1.341 36.680 38.000 0.035 0.000 1.078 496 I HN 0.352 nan 8.210 nan 0.000 0.421 497 C N -0.109 119.150 119.300 -0.067 0.000 2.446 497 C HA -0.152 4.310 4.460 0.003 0.000 0.277 497 C C 2.799 177.699 174.990 -0.150 0.000 1.275 497 C CA 0.383 59.243 59.018 -0.263 0.000 1.727 497 C CB -1.262 26.053 27.740 -0.707 0.000 2.010 497 C HN 0.486 nan 8.230 nan 0.000 0.486 498 H N 0.038 119.187 119.070 0.132 0.000 2.387 498 H HA -0.101 4.456 4.556 0.003 0.000 0.299 498 H C 2.085 177.467 175.328 0.089 0.000 1.090 498 H CA 1.570 57.730 56.048 0.186 0.000 1.332 498 H CB -0.545 29.335 29.762 0.198 0.000 1.386 498 H HN 0.365 nan 8.280 nan 0.000 0.516 499 L N 0.907 122.236 121.223 0.178 0.000 2.046 499 L HA -0.077 4.265 4.340 0.003 0.000 0.208 499 L C 2.532 179.408 176.870 0.010 0.000 1.077 499 L CA 1.892 56.784 54.840 0.086 0.000 0.747 499 L CB -0.894 41.202 42.059 0.063 0.000 0.896 499 L HN 0.152 nan 8.230 nan 0.000 0.432 500 A N -0.352 122.459 122.820 -0.016 0.000 1.883 500 A HA -0.190 4.132 4.320 0.003 0.000 0.217 500 A C 2.269 179.838 177.584 -0.024 0.000 1.186 500 A CA 2.097 54.101 52.037 -0.055 0.000 0.624 500 A CB -0.997 17.968 19.000 -0.058 0.000 0.822 500 A HN 0.522 nan 8.150 nan 0.000 0.444 501 L N -0.536 120.696 121.223 0.016 0.000 2.042 501 L HA -0.216 4.125 4.340 0.003 0.000 0.210 501 L C 2.065 178.974 176.870 0.064 0.000 1.076 501 L CA 1.551 56.424 54.840 0.055 0.000 0.749 501 L CB -0.639 41.486 42.059 0.110 0.000 0.893 501 L HN 0.300 nan 8.230 nan 0.000 0.432 502 D N -0.428 120.016 120.400 0.073 0.000 2.149 502 D HA -0.135 4.507 4.640 0.003 0.000 0.201 502 D C 2.349 178.678 176.300 0.049 0.000 0.972 502 D CA 1.169 55.210 54.000 0.068 0.000 0.835 502 D CB -0.061 40.785 40.800 0.076 0.000 0.966 502 D HN 0.295 nan 8.370 nan 0.000 0.476 503 M N -0.434 119.157 119.600 -0.016 0.000 2.117 503 M HA -0.160 4.322 4.480 0.003 0.000 0.262 503 M C 2.077 178.421 176.300 0.073 0.000 1.065 503 M CA 1.004 56.265 55.300 -0.065 0.000 1.114 503 M CB -0.162 32.171 32.600 -0.444 0.000 1.361 503 M HN -0.013 nan 8.290 nan 0.000 0.408 504 M N 0.891 120.510 119.600 0.032 0.000 2.108 504 M HA -0.184 4.298 4.480 0.003 0.000 0.261 504 M C 1.722 178.064 176.300 0.070 0.000 1.066 504 M CA 1.959 57.292 55.300 0.054 0.000 1.107 504 M CB -0.473 32.147 32.600 0.032 0.000 1.356 504 M HN 0.184 nan 8.290 nan 0.000 0.406 505 E N -0.891 119.349 120.200 0.066 0.000 2.072 505 E HA -0.149 4.203 4.350 0.003 0.000 0.191 505 E C 2.133 178.773 176.600 0.065 0.000 0.985 505 E CA 1.345 57.781 56.400 0.060 0.000 0.801 505 E CB -0.201 29.533 29.700 0.056 0.000 0.750 505 E HN 0.526 nan 8.360 nan 0.000 0.452 506 I N 0.534 121.160 120.570 0.094 0.000 2.617 506 I HA -0.145 4.027 4.170 0.003 0.000 0.256 506 I C 2.172 178.328 176.117 0.065 0.000 1.167 506 I CA 0.381 61.731 61.300 0.084 0.000 1.469 506 I CB 0.040 38.110 38.000 0.116 0.000 1.098 506 I HN 0.057 nan 8.210 nan 0.000 0.436 507 A N 0.493 123.387 122.820 0.123 0.000 1.978 507 A HA -0.159 4.162 4.320 0.003 0.000 0.220 507 A C 2.290 179.877 177.584 0.005 0.000 1.170 507 A CA 1.595 53.670 52.037 0.064 0.000 0.636 507 A CB -1.389 17.709 19.000 0.164 0.000 0.810 507 A HN 0.494 nan 8.150 nan 0.000 0.448 508 G N -0.830 107.982 108.800 0.020 0.000 2.501 508 G HA2 -0.203 3.759 3.960 0.003 0.000 0.220 508 G HA3 -0.203 3.759 3.960 0.003 0.000 0.220 508 G C 1.440 176.332 174.900 -0.014 0.000 1.114 508 G CA 0.856 45.957 45.100 0.002 0.000 0.757 508 G HN 0.702 nan 8.290 nan 0.000 0.559 509 Q N -0.465 119.323 119.800 -0.019 0.000 2.297 509 Q HA 0.063 4.405 4.340 0.003 0.000 0.204 509 Q C 0.473 176.443 176.000 -0.049 0.000 0.962 509 Q CA 0.124 55.910 55.803 -0.029 0.000 0.879 509 Q CB 0.231 28.952 28.738 -0.029 0.000 0.947 509 Q HN 0.350 nan 8.270 nan 0.000 0.462 510 V N 2.097 121.969 119.914 -0.071 0.000 2.498 510 V HA 0.121 4.242 4.120 0.003 0.000 0.279 510 V C 0.013 176.060 176.094 -0.078 0.000 1.048 510 V CA -0.241 62.002 62.300 -0.095 0.000 0.967 510 V CB 1.354 33.088 31.823 -0.149 0.000 0.988 510 V HN 0.149 nan 8.190 nan 0.000 0.473 511 Q N 3.356 123.114 119.800 -0.070 0.000 2.337 511 Q HA 0.637 4.978 4.340 0.003 0.000 0.270 511 Q C -1.304 174.664 176.000 -0.053 0.000 1.043 511 Q CA -0.521 55.252 55.803 -0.050 0.000 0.794 511 Q CB 2.695 31.414 28.738 -0.031 0.000 1.281 511 Q HN 0.544 nan 8.270 nan 0.000 0.446 512 V N 2.233 122.121 119.914 -0.044 0.000 2.577 512 V HA 0.256 4.377 4.120 0.003 0.000 0.303 512 V C -0.375 175.743 176.094 0.039 0.000 1.042 512 V CA -0.793 61.501 62.300 -0.010 0.000 0.872 512 V CB 1.788 33.578 31.823 -0.055 0.000 0.998 512 V HN 0.826 nan 8.190 nan 0.000 0.423 513 D N 3.763 124.197 120.400 0.057 0.000 2.699 513 D HA -0.175 4.467 4.640 0.003 0.000 0.239 513 D C 1.332 177.655 176.300 0.038 0.000 1.136 513 D CA 1.417 55.455 54.000 0.064 0.000 0.668 513 D CB -0.945 39.920 40.800 0.108 0.000 1.060 513 D HN 1.507 nan 8.370 nan 0.000 0.429 514 G N -0.199 108.613 108.800 0.021 0.000 2.269 514 G HA2 -0.315 3.647 3.960 0.003 0.000 0.277 514 G HA3 -0.315 3.647 3.960 0.003 0.000 0.277 514 G C 0.181 175.086 174.900 0.009 0.000 1.008 514 G CA 1.304 46.411 45.100 0.011 0.000 0.774 514 G HN 0.568 nan 8.290 nan 0.000 0.511 515 E N -0.596 119.609 120.200 0.008 0.000 2.369 515 E HA 0.686 5.038 4.350 0.003 0.000 0.270 515 E C -0.003 176.590 176.600 -0.012 0.000 0.909 515 E CA -0.512 55.889 56.400 0.002 0.000 0.775 515 E CB 1.199 30.906 29.700 0.010 0.000 1.270 515 E HN 0.034 nan 8.360 nan 0.000 0.445 516 S N 0.842 116.534 115.700 -0.014 0.000 2.549 516 S HA 0.191 4.662 4.470 0.003 0.000 0.283 516 S C -0.217 174.364 174.600 -0.032 0.000 1.320 516 S CA -0.542 57.645 58.200 -0.023 0.000 1.058 516 S CB 0.514 63.706 63.200 -0.013 0.000 0.882 516 S HN 0.367 nan 8.310 nan 0.000 0.498 517 V N 3.838 123.720 119.914 -0.053 0.000 2.811 517 V HA 0.156 4.277 4.120 0.003 0.000 0.302 517 V C 0.474 176.553 176.094 -0.026 0.000 1.063 517 V CA 0.141 62.402 62.300 -0.064 0.000 1.088 517 V CB 1.241 33.001 31.823 -0.105 0.000 0.982 517 V HN 0.793 nan 8.190 nan 0.000 0.485 518 Q N 3.695 123.488 119.800 -0.011 0.000 2.342 518 Q HA 0.721 5.063 4.340 0.003 0.000 0.267 518 Q C -0.933 175.087 176.000 0.033 0.000 1.038 518 Q CA -0.692 55.119 55.803 0.013 0.000 0.832 518 Q CB 2.032 30.776 28.738 0.011 0.000 1.323 518 Q HN 0.796 nan 8.270 nan 0.000 0.448 519 I N -1.191 119.412 120.570 0.055 0.000 3.002 519 I HA 0.710 4.881 4.170 0.003 0.000 0.310 519 I C -0.983 175.173 176.117 0.065 0.000 1.087 519 I CA -0.745 60.605 61.300 0.083 0.000 1.017 519 I CB 2.704 40.795 38.000 0.151 0.000 1.226 519 I HN 0.375 nan 8.210 nan 0.000 0.443 520 T N 4.576 119.175 114.554 0.074 0.000 2.861 520 T HA 0.644 4.995 4.350 0.003 0.000 0.287 520 T C -0.447 174.301 174.700 0.079 0.000 1.003 520 T CA -0.332 61.808 62.100 0.066 0.000 0.977 520 T CB 1.651 70.558 68.868 0.066 0.000 0.996 520 T HN 0.416 nan 8.240 nan 0.000 0.448 521 I N 1.735 122.350 120.570 0.075 0.000 2.509 521 I HA 0.651 4.822 4.170 0.003 0.000 0.293 521 I C 0.495 176.676 176.117 0.107 0.000 1.020 521 I CA -0.860 60.488 61.300 0.079 0.000 1.088 521 I CB 2.096 40.117 38.000 0.034 0.000 1.267 521 I HN 0.736 nan 8.210 nan 0.000 0.430 522 G N 6.501 115.383 108.800 0.137 0.000 2.461 522 G HA2 0.808 4.769 3.960 0.003 0.000 0.323 522 G HA3 0.808 4.769 3.960 0.003 0.000 0.323 522 G C -1.028 173.969 174.900 0.161 0.000 1.229 522 G CA -0.407 44.784 45.100 0.152 0.000 0.941 522 G HN 0.463 nan 8.290 nan 0.000 0.477 523 I N 1.286 121.949 120.570 0.154 0.000 2.499 523 I HA 0.402 4.574 4.170 0.003 0.000 0.288 523 I C -0.783 175.475 176.117 0.235 0.000 1.048 523 I CA -0.822 60.567 61.300 0.149 0.000 1.062 523 I CB 2.578 40.626 38.000 0.080 0.000 1.238 523 I HN 0.662 nan 8.210 nan 0.000 0.426 524 H N 3.462 122.594 119.070 0.103 0.000 2.985 524 H HA 0.658 5.216 4.556 0.003 0.000 0.360 524 H C -1.549 173.841 175.328 0.103 0.000 1.221 524 H CA -0.281 55.839 56.048 0.120 0.000 1.121 524 H CB 2.458 32.287 29.762 0.112 0.000 1.854 524 H HN 0.473 nan 8.280 nan 0.000 0.551 525 T N 1.919 116.146 114.554 -0.546 0.000 2.886 525 T HA 0.709 5.061 4.350 0.003 0.000 0.292 525 T C -0.379 174.004 174.700 -0.529 0.000 1.012 525 T CA 0.040 61.943 62.100 -0.328 0.000 0.982 525 T CB 1.433 70.299 68.868 -0.003 0.000 1.018 525 T HN 0.964 nan 8.240 nan 0.000 0.451 526 G N 1.638 110.262 108.800 -0.294 0.000 2.335 526 G HA2 0.488 4.450 3.960 0.003 0.000 0.291 526 G HA3 0.488 4.450 3.960 0.003 0.000 0.291 526 G C -1.679 173.151 174.900 -0.116 0.000 1.261 526 G CA -0.863 44.109 45.100 -0.212 0.000 0.871 526 G HN 0.842 nan 8.290 nan 0.000 0.491 527 E N -1.123 119.037 120.200 -0.066 0.000 2.283 527 E HA 0.668 5.019 4.350 0.003 0.000 0.271 527 E C -0.950 175.655 176.600 0.009 0.000 1.031 527 E CA -0.808 55.580 56.400 -0.019 0.000 0.868 527 E CB 2.192 31.887 29.700 -0.008 0.000 1.094 527 E HN 0.399 nan 8.360 nan 0.000 0.401 528 V N 2.529 122.472 119.914 0.048 0.000 2.760 528 V HA 0.254 4.376 4.120 0.003 0.000 0.309 528 V C -0.608 175.559 176.094 0.122 0.000 1.077 528 V CA -1.020 61.320 62.300 0.066 0.000 0.910 528 V CB 2.057 33.892 31.823 0.020 0.000 1.008 528 V HN 0.648 nan 8.190 nan 0.000 0.424 529 V N 3.530 123.521 119.914 0.128 0.000 2.427 529 V HA 0.668 4.790 4.120 0.003 0.000 0.286 529 V C 0.432 176.637 176.094 0.185 0.000 1.034 529 V CA -0.160 62.233 62.300 0.154 0.000 0.893 529 V CB 1.860 33.766 31.823 0.138 0.000 0.982 529 V HN 1.085 nan 8.190 nan 0.000 0.452 530 T N 1.407 116.053 114.554 0.153 0.000 2.924 530 T HA 0.950 5.302 4.350 0.003 0.000 0.291 530 T C -0.149 174.599 174.700 0.081 0.000 1.045 530 T CA -0.296 61.805 62.100 0.001 0.000 1.015 530 T CB 2.145 70.968 68.868 -0.075 0.000 1.103 530 T HN 1.219 nan 8.240 nan 0.000 0.496 531 G N -0.161 108.639 108.800 -0.000 0.000 2.466 531 G HA2 0.507 4.469 3.960 0.003 0.000 0.291 531 G HA3 0.507 4.469 3.960 0.003 0.000 0.291 531 G C -1.868 173.120 174.900 0.146 0.000 1.460 531 G CA -0.698 44.483 45.100 0.135 0.000 0.791 531 G HN 0.875 nan 8.290 nan 0.000 0.505 532 V N 1.623 121.652 119.914 0.193 0.000 2.350 532 V HA 0.431 4.553 4.120 0.003 0.000 0.276 532 V C -0.252 175.927 176.094 0.142 0.000 1.028 532 V CA -0.754 61.659 62.300 0.189 0.000 0.860 532 V CB 1.158 33.091 31.823 0.184 0.000 0.990 532 V HN 0.527 nan 8.190 nan 0.000 0.453 533 I N 4.426 125.083 120.570 0.145 0.000 2.336 533 I HA 0.783 4.955 4.170 0.003 0.000 0.292 533 I C 0.679 176.850 176.117 0.090 0.000 0.991 533 I CA 0.128 61.503 61.300 0.125 0.000 1.227 533 I CB 0.599 38.704 38.000 0.175 0.000 1.366 533 I HN 0.860 nan 8.210 nan 0.000 0.466 534 G N 5.303 114.143 108.800 0.067 0.000 2.650 534 G HA2 -0.143 3.818 3.960 0.003 0.000 0.686 534 G HA3 -0.143 3.818 3.960 0.003 0.000 0.686 534 G C -0.239 174.688 174.900 0.045 0.000 1.205 534 G CA -0.388 44.743 45.100 0.052 0.000 0.781 534 G HN 0.597 nan 8.290 nan 0.000 0.648 535 Q N -0.403 119.418 119.800 0.035 0.000 2.274 535 Q HA 0.161 4.502 4.340 0.003 0.000 0.198 535 Q C 1.471 177.489 176.000 0.030 0.000 0.955 535 Q CA 0.216 56.037 55.803 0.030 0.000 0.859 535 Q CB 0.288 29.040 28.738 0.024 0.000 0.956 535 Q HN 0.583 nan 8.270 nan 0.000 0.516 536 R N 0.730 121.246 120.500 0.028 0.000 2.389 536 R HA 0.136 4.478 4.340 0.003 0.000 0.295 536 R C -0.136 176.184 176.300 0.033 0.000 1.075 536 R CA -0.029 56.087 56.100 0.027 0.000 1.005 536 R CB 0.524 30.839 30.300 0.024 0.000 0.987 536 R HN 0.237 nan 8.270 nan 0.000 0.452 537 M N 1.600 121.219 119.600 0.032 0.000 2.427 537 M HA -0.139 4.342 4.480 0.003 0.000 0.204 537 M C -2.276 174.052 176.300 0.046 0.000 0.413 537 M CA 0.045 55.367 55.300 0.036 0.000 0.507 537 M CB -1.159 31.462 32.600 0.035 0.000 1.823 537 M HN 0.416 nan 8.290 nan 0.000 0.859 538 P HA 0.237 nan 4.420 nan 0.000 0.266 538 P C -0.693 176.654 177.300 0.079 0.000 1.193 538 P CA 0.225 63.364 63.100 0.065 0.000 0.770 538 P CB 0.576 32.315 31.700 0.064 0.000 0.836 539 R N 2.010 122.569 120.500 0.098 0.000 2.604 539 R HA 0.337 4.678 4.340 0.003 0.000 0.281 539 R C -1.461 174.934 176.300 0.158 0.000 1.020 539 R CA -0.881 55.287 56.100 0.113 0.000 0.899 539 R CB 0.880 31.229 30.300 0.081 0.000 1.205 539 R HN 0.373 nan 8.270 nan 0.000 0.450 540 Y N 4.211 124.535 120.300 0.039 0.000 2.480 540 Y HA 0.297 4.848 4.550 0.002 0.000 0.341 540 Y C -0.869 175.023 175.900 -0.012 0.000 1.031 540 Y CA 0.162 58.285 58.100 0.037 0.000 1.295 540 Y CB 0.424 38.916 38.460 0.054 0.000 1.162 540 Y HN 0.549 nan 8.280 nan 0.000 0.523 541 C N 5.979 125.045 119.300 -0.390 0.000 2.889 541 C HA 0.638 5.099 4.460 0.003 0.000 0.307 541 C C -1.021 173.458 174.990 -0.851 0.000 1.251 541 C CA -1.252 57.427 59.018 -0.565 0.000 1.593 541 C CB 1.269 28.652 27.740 -0.594 0.000 2.104 541 C HN 0.637 nan 8.230 nan 0.000 0.476 542 L N 1.796 122.535 121.223 -0.807 0.000 2.322 542 L HA 0.715 5.056 4.340 0.003 0.000 0.281 542 L C -0.546 175.897 176.870 -0.712 0.000 1.014 542 L CA 0.304 54.780 54.840 -0.606 0.000 0.815 542 L CB 0.397 42.265 42.059 -0.318 0.000 1.247 542 L HN 0.548 nan 8.230 nan 0.000 0.421 543 F N 0.674 120.597 119.950 -0.045 0.000 2.593 543 F HA 0.900 5.429 4.527 0.002 0.000 0.320 543 F C 0.764 176.565 175.800 0.002 0.000 1.060 543 F CA -0.531 57.461 58.000 -0.013 0.000 0.940 543 F CB 2.334 41.321 39.000 -0.022 0.000 1.268 543 F HN 0.627 nan 8.300 nan 0.000 0.475 544 G N 1.426 110.362 108.800 0.227 0.000 2.423 544 G HA2 -0.180 3.781 3.960 0.003 0.000 0.684 544 G HA3 -0.180 3.781 3.960 0.003 0.000 0.684 544 G C -0.365 174.593 174.900 0.098 0.000 1.309 544 G CA -0.567 44.612 45.100 0.133 0.000 0.950 544 G HN 0.702 nan 8.290 nan 0.000 0.587 545 N N -0.866 117.876 118.700 0.069 0.000 2.381 545 N HA -0.040 4.702 4.740 0.003 0.000 0.182 545 N C 2.310 177.871 175.510 0.085 0.000 1.025 545 N CA 2.384 55.468 53.050 0.056 0.000 0.888 545 N CB -0.025 38.480 38.487 0.030 0.000 0.965 545 N HN 0.552 nan 8.380 nan 0.000 0.438 546 T N -0.751 113.866 114.554 0.105 0.000 2.777 546 T HA -0.063 4.288 4.350 0.003 0.000 0.266 546 T C 1.928 176.759 174.700 0.219 0.000 1.040 546 T CA 1.150 63.358 62.100 0.180 0.000 1.141 546 T CB -0.290 68.610 68.868 0.053 0.000 0.868 546 T HN -0.004 nan 8.240 nan 0.000 0.444 547 V N 2.515 122.521 119.914 0.154 0.000 2.295 547 V HA -0.212 3.910 4.120 0.003 0.000 0.246 547 V C 2.479 178.694 176.094 0.202 0.000 1.049 547 V CA 2.039 64.462 62.300 0.205 0.000 1.024 547 V CB -0.828 31.082 31.823 0.146 0.000 0.648 547 V HN 0.507 nan 8.190 nan 0.000 0.447 548 N N 0.508 119.273 118.700 0.108 0.000 2.069 548 N HA -0.178 4.563 4.740 0.003 0.000 0.191 548 N C 1.677 177.191 175.510 0.007 0.000 1.031 548 N CA 1.854 54.926 53.050 0.036 0.000 0.852 548 N CB -0.387 38.115 38.487 0.025 0.000 1.018 548 N HN 0.453 nan 8.380 nan 0.000 0.423 549 L N -0.465 120.762 121.223 0.008 0.000 2.141 549 L HA -0.097 4.245 4.340 0.003 0.000 0.209 549 L C 2.033 178.865 176.870 -0.062 0.000 1.094 549 L CA 1.227 56.002 54.840 -0.107 0.000 0.763 549 L CB -0.659 41.209 42.059 -0.318 0.000 0.908 549 L HN 0.297 nan 8.230 nan 0.000 0.437 550 T N -1.594 113.044 114.554 0.140 0.000 2.777 550 T HA -0.190 4.161 4.350 0.003 0.000 0.266 550 T C 2.133 176.961 174.700 0.214 0.000 1.040 550 T CA 1.582 63.846 62.100 0.273 0.000 1.141 550 T CB -0.137 68.993 68.868 0.437 0.000 0.868 550 T HN 0.289 nan 8.240 nan 0.000 0.444 551 S N 0.988 116.691 115.700 0.006 0.000 2.368 551 S HA -0.131 4.341 4.470 0.003 0.000 0.225 551 S C 2.185 176.675 174.600 -0.182 0.000 1.030 551 S CA 1.057 59.010 58.200 -0.412 0.000 0.999 551 S CB -0.183 62.670 63.200 -0.578 0.000 0.844 551 S HN 0.425 nan 8.310 nan 0.000 0.459 552 R N -0.103 120.338 120.500 -0.099 0.000 2.115 552 R HA -0.007 4.335 4.340 0.003 0.000 0.230 552 R C 2.430 178.710 176.300 -0.032 0.000 1.111 552 R CA 1.656 57.717 56.100 -0.066 0.000 0.976 552 R CB -0.834 29.430 30.300 -0.061 0.000 0.870 552 R HN 0.407 nan 8.270 nan 0.000 0.445 553 T N 1.041 115.589 114.554 -0.010 0.000 2.759 553 T HA -0.177 4.174 4.350 0.003 0.000 0.269 553 T C 1.668 176.400 174.700 0.053 0.000 1.042 553 T CA 1.290 63.406 62.100 0.027 0.000 1.140 553 T CB -0.090 68.814 68.868 0.060 0.000 0.864 553 T HN 0.276 nan 8.240 nan 0.000 0.455 554 E N 1.076 121.312 120.200 0.060 0.000 2.046 554 E HA -0.124 4.228 4.350 0.003 0.000 0.190 554 E C 2.503 179.122 176.600 0.032 0.000 0.982 554 E CA 1.746 58.187 56.400 0.067 0.000 0.800 554 E CB -0.308 29.452 29.700 0.099 0.000 0.756 554 E HN 0.650 nan 8.360 nan 0.000 0.449 555 T N -1.581 112.966 114.554 -0.011 0.000 2.951 555 T HA -0.077 4.274 4.350 0.003 0.000 0.268 555 T C 1.889 176.594 174.700 0.007 0.000 1.073 555 T CA 1.645 63.740 62.100 -0.008 0.000 1.134 555 T CB -0.660 68.186 68.868 -0.037 0.000 0.884 555 T HN 0.162 nan 8.240 nan 0.000 0.479 556 T N -0.807 113.750 114.554 0.005 0.000 3.144 556 T HA 0.400 4.751 4.350 0.003 0.000 0.249 556 T C 1.089 175.808 174.700 0.031 0.000 1.089 556 T CA -0.151 61.955 62.100 0.010 0.000 0.989 556 T CB -0.445 68.420 68.868 -0.006 0.000 0.992 556 T HN 0.493 nan 8.240 nan 0.000 0.540 557 G N 0.909 109.739 108.800 0.051 0.000 2.527 557 G HA2 0.345 4.307 3.960 0.003 0.000 0.248 557 G HA3 0.345 4.307 3.960 0.003 0.000 0.248 557 G C -0.492 174.469 174.900 0.102 0.000 1.231 557 G CA -0.689 44.466 45.100 0.092 0.000 0.838 557 G HN 0.568 nan 8.290 nan 0.000 0.570 558 E N 0.923 121.225 120.200 0.169 0.000 2.376 558 E HA 0.079 4.431 4.350 0.003 0.000 0.266 558 E C 0.138 176.762 176.600 0.039 0.000 1.009 558 E CA -0.493 55.975 56.400 0.114 0.000 0.902 558 E CB 0.452 30.247 29.700 0.157 0.000 0.972 558 E HN 0.112 nan 8.360 nan 0.000 0.439 559 K N 2.882 123.292 120.400 0.017 0.000 2.484 559 K HA 0.074 4.396 4.320 0.003 0.000 0.280 559 K C 0.843 177.429 176.600 -0.023 0.000 1.013 559 K CA 0.931 57.224 56.287 0.010 0.000 1.029 559 K CB 0.615 33.124 32.500 0.014 0.000 0.902 559 K HN 0.901 nan 8.250 nan 0.000 0.481 560 G N 2.023 110.818 108.800 -0.008 0.000 2.176 560 G HA2 -0.231 3.731 3.960 0.003 0.000 0.253 560 G HA3 -0.231 3.731 3.960 0.003 0.000 0.253 560 G C -0.010 174.859 174.900 -0.052 0.000 0.979 560 G CA 0.180 45.265 45.100 -0.024 0.000 0.641 560 G HN 0.454 nan 8.290 nan 0.000 0.530 561 K N -0.123 120.241 120.400 -0.060 0.000 2.238 561 K HA 0.689 5.010 4.320 0.003 0.000 0.239 561 K C 0.186 176.810 176.600 0.039 0.000 0.987 561 K CA -1.030 55.209 56.287 -0.081 0.000 0.857 561 K CB 1.692 34.036 32.500 -0.260 0.000 1.154 561 K HN 0.191 nan 8.250 nan 0.000 0.439 562 I N 2.458 123.075 120.570 0.078 0.000 2.301 562 I HA 0.121 4.293 4.170 0.003 0.000 0.292 562 I C 0.006 176.266 176.117 0.237 0.000 1.046 562 I CA -0.300 61.071 61.300 0.117 0.000 1.282 562 I CB 0.302 38.343 38.000 0.067 0.000 1.409 562 I HN 0.155 nan 8.210 nan 0.000 0.484 563 N N 6.644 125.475 118.700 0.218 0.000 2.437 563 N HA 0.365 5.106 4.740 0.003 0.000 0.259 563 N C -0.925 174.679 175.510 0.157 0.000 0.983 563 N CA -0.314 52.871 53.050 0.226 0.000 0.937 563 N CB 2.638 41.235 38.487 0.184 0.000 1.122 563 N HN 0.207 nan 8.380 nan 0.000 0.499 564 V N 1.718 121.730 119.914 0.163 0.000 2.448 564 V HA 0.214 4.335 4.120 0.003 0.000 0.295 564 V C 0.634 176.869 176.094 0.236 0.000 1.025 564 V CA -0.843 61.566 62.300 0.181 0.000 0.859 564 V CB 1.542 33.461 31.823 0.160 0.000 0.988 564 V HN 0.727 nan 8.190 nan 0.000 0.431 565 S N 2.912 118.770 115.700 0.263 0.000 2.600 565 S HA 0.121 4.592 4.470 0.003 0.000 0.265 565 S C 1.174 175.996 174.600 0.371 0.000 1.325 565 S CA 0.277 58.667 58.200 0.316 0.000 1.002 565 S CB 0.676 64.141 63.200 0.442 0.000 0.921 565 S HN 0.919 nan 8.310 nan 0.000 0.554 566 E N 0.681 121.077 120.200 0.326 0.000 2.209 566 E HA -0.240 4.111 4.350 0.003 0.000 0.196 566 E C 1.206 177.874 176.600 0.113 0.000 0.993 566 E CA 1.418 57.956 56.400 0.231 0.000 0.819 566 E CB -0.698 29.040 29.700 0.063 0.000 0.745 566 E HN 0.844 nan 8.360 nan 0.000 0.477 567 Y N 1.958 122.409 120.300 0.252 0.000 2.163 567 Y HA -0.125 4.427 4.550 0.003 0.000 0.288 567 Y C 2.799 178.768 175.900 0.114 0.000 1.136 567 Y CA 1.688 59.896 58.100 0.179 0.000 1.147 567 Y CB -0.527 38.043 38.460 0.184 0.000 0.987 567 Y HN 0.031 nan 8.280 nan 0.000 0.509 568 T N -0.491 114.226 114.554 0.272 0.000 2.746 568 T HA -0.271 4.081 4.350 0.003 0.000 0.267 568 T C 1.571 176.300 174.700 0.049 0.000 1.039 568 T CA 1.646 63.824 62.100 0.130 0.000 1.142 568 T CB -0.800 68.140 68.868 0.120 0.000 0.866 568 T HN 0.415 nan 8.240 nan 0.000 0.444 569 Y N 2.261 122.510 120.300 -0.085 0.000 2.114 569 Y HA -0.224 4.327 4.550 0.003 0.000 0.282 569 Y C 2.513 178.274 175.900 -0.232 0.000 1.165 569 Y CA 1.449 59.379 58.100 -0.284 0.000 1.148 569 Y CB -0.179 37.956 38.460 -0.541 0.000 0.972 569 Y HN 0.019 nan 8.280 nan 0.000 0.504 570 R N -1.174 119.288 120.500 -0.063 0.000 2.092 570 R HA -0.186 4.156 4.340 0.003 0.000 0.231 570 R C 2.568 178.780 176.300 -0.146 0.000 1.119 570 R CA 1.202 57.227 56.100 -0.125 0.000 0.970 570 R CB -1.111 29.178 30.300 -0.019 0.000 0.864 570 R HN 0.468 nan 8.270 nan 0.000 0.440 571 C N 1.028 120.276 119.300 -0.086 0.000 2.413 571 C HA -0.055 4.406 4.460 0.003 0.000 0.276 571 C C 2.364 177.263 174.990 -0.152 0.000 1.248 571 C CA 0.724 59.688 59.018 -0.090 0.000 1.742 571 C CB -0.926 26.781 27.740 -0.055 0.000 2.017 571 C HN 0.434 nan 8.230 nan 0.000 0.481 572 L N 0.301 121.401 121.223 -0.204 0.000 2.549 572 L HA -0.052 4.290 4.340 0.003 0.000 0.229 572 L C 2.057 178.773 176.870 -0.258 0.000 1.158 572 L CA 0.667 55.389 54.840 -0.197 0.000 0.842 572 L CB -0.493 41.439 42.059 -0.211 0.000 0.952 572 L HN 0.374 nan 8.230 nan 0.000 0.452 573 M N -0.780 118.623 119.600 -0.328 0.000 2.494 573 M HA 0.129 4.611 4.480 0.003 0.000 0.232 573 M C 0.736 176.932 176.300 -0.173 0.000 1.137 573 M CA 0.239 55.361 55.300 -0.296 0.000 1.012 573 M CB -0.502 31.872 32.600 -0.378 0.000 1.567 573 M HN 0.197 nan 8.290 nan 0.000 0.486 574 S N -0.197 115.421 115.700 -0.137 0.000 2.607 574 S HA 0.584 5.056 4.470 0.003 0.000 0.303 574 S C -2.109 172.443 174.600 -0.080 0.000 1.086 574 S CA -1.192 56.954 58.200 -0.091 0.000 0.995 574 S CB 2.089 65.249 63.200 -0.067 0.000 1.084 574 S HN -0.065 nan 8.310 nan 0.000 0.507 575 P HA 0.010 nan 4.420 nan 0.000 0.226 575 P C 0.617 177.884 177.300 -0.055 0.000 1.153 575 P CA 0.925 63.989 63.100 -0.060 0.000 0.777 575 P CB 0.005 31.677 31.700 -0.047 0.000 0.794 576 E N -0.366 119.807 120.200 -0.044 0.000 2.204 576 E HA -0.067 4.284 4.350 0.003 0.000 0.194 576 E C 1.492 178.067 176.600 -0.042 0.000 0.989 576 E CA 0.896 57.278 56.400 -0.029 0.000 0.824 576 E CB -0.347 29.344 29.700 -0.014 0.000 0.756 576 E HN 0.304 nan 8.360 nan 0.000 0.477 577 N N -0.517 118.141 118.700 -0.070 0.000 2.143 577 N HA 0.048 4.790 4.740 0.003 0.000 0.222 577 N C -0.305 175.183 175.510 -0.037 0.000 1.264 577 N CA 0.178 53.187 53.050 -0.069 0.000 0.897 577 N CB 0.827 39.230 38.487 -0.140 0.000 1.092 577 N HN 0.045 nan 8.380 nan 0.000 0.516 578 S N 0.479 116.136 115.700 -0.073 0.000 2.593 578 S HA 0.311 4.782 4.470 0.003 0.000 0.269 578 S C -0.334 174.161 174.600 -0.175 0.000 1.334 578 S CA -0.206 57.942 58.200 -0.087 0.000 1.015 578 S CB 1.990 65.125 63.200 -0.107 0.000 0.912 578 S HN 0.077 nan 8.310 nan 0.000 0.541 579 D N 0.393 120.618 120.400 -0.293 0.000 2.861 579 D HA 0.311 4.952 4.640 0.003 0.000 0.216 579 D C -2.163 173.913 176.300 -0.374 0.000 1.323 579 D CA -1.659 52.047 54.000 -0.492 0.000 0.917 579 D CB 2.109 42.239 40.800 -1.116 0.000 1.582 579 D HN 0.307 nan 8.370 nan 0.000 0.576 580 P HA -0.118 nan 4.420 nan 0.000 0.223 580 P C 0.978 178.221 177.300 -0.094 0.000 1.144 580 P CA 0.933 63.962 63.100 -0.119 0.000 0.783 580 P CB 0.522 32.173 31.700 -0.082 0.000 0.771 581 Q N -1.434 118.260 119.800 -0.178 0.000 2.291 581 Q HA -0.035 4.307 4.340 0.003 0.000 0.205 581 Q C 0.206 176.246 176.000 0.066 0.000 0.970 581 Q CA 0.501 56.263 55.803 -0.069 0.000 0.876 581 Q CB -0.252 28.455 28.738 -0.051 0.000 0.935 581 Q HN 0.259 nan 8.270 nan 0.000 0.455 582 F N 0.067 120.016 119.950 -0.001 0.000 2.396 582 F HA 0.237 4.766 4.527 0.003 0.000 0.343 582 F C 0.232 176.077 175.800 0.075 0.000 1.104 582 F CA -1.145 56.853 58.000 -0.003 0.000 1.161 582 F CB 0.488 39.437 39.000 -0.086 0.000 1.146 582 F HN -0.046 nan 8.300 nan 0.000 0.522 583 H N 3.204 122.406 119.070 0.219 0.000 2.505 583 H HA 0.657 5.214 4.556 0.003 0.000 0.338 583 H C -1.524 173.911 175.328 0.177 0.000 1.057 583 H CA -0.556 55.591 56.048 0.165 0.000 1.202 583 H CB 0.929 30.776 29.762 0.141 0.000 1.466 583 H HN 0.560 nan 8.280 nan 0.000 0.499 584 L N 4.786 125.835 121.223 -0.291 0.000 2.319 584 L HA 0.354 4.695 4.340 0.003 0.000 0.281 584 L C -0.233 176.657 176.870 0.033 0.000 1.005 584 L CA -0.451 54.379 54.840 -0.017 0.000 0.828 584 L CB 1.606 43.697 42.059 0.052 0.000 1.227 584 L HN 0.647 nan 8.230 nan 0.000 0.415 585 E N 2.245 122.594 120.200 0.248 0.000 2.171 585 E HA 0.201 4.552 4.350 0.003 0.000 0.271 585 E C -1.057 175.683 176.600 0.233 0.000 0.916 585 E CA -0.948 55.627 56.400 0.292 0.000 0.774 585 E CB 1.227 31.135 29.700 0.347 0.000 1.128 585 E HN 0.561 nan 8.360 nan 0.000 0.403 586 H N 3.885 122.859 119.070 -0.161 0.000 2.764 586 H HA 0.078 4.636 4.556 0.003 0.000 0.341 586 H C 0.891 175.821 175.328 -0.664 0.000 1.072 586 H CA 0.645 56.146 56.048 -0.911 0.000 1.444 586 H CB 0.925 30.126 29.762 -0.935 0.000 1.458 586 H HN 0.625 nan 8.280 nan 0.000 0.572 587 R N 2.963 122.678 120.500 -1.309 0.000 2.051 587 R HA 0.278 4.620 4.340 0.003 0.000 0.218 587 R C 0.014 175.672 176.300 -1.069 0.000 1.188 587 R CA 0.780 56.183 56.100 -1.161 0.000 0.992 587 R CB 0.151 29.627 30.300 -1.373 0.000 0.883 587 R HN 0.870 nan 8.270 nan 0.000 0.444 588 G N -0.188 107.847 108.800 -1.274 0.000 2.369 588 G HA2 0.062 4.024 3.960 0.003 0.000 0.293 588 G HA3 0.062 4.024 3.960 0.003 0.000 0.293 588 G C -3.047 171.586 174.900 -0.444 0.000 1.301 588 G CA -0.941 43.681 45.100 -0.797 0.000 0.913 588 G HN 0.128 nan 8.290 nan 0.000 0.540 589 P HA 0.540 nan 4.420 nan 0.000 0.280 589 P C -0.602 176.622 177.300 -0.126 0.000 1.244 589 P CA -0.303 62.713 63.100 -0.140 0.000 0.784 589 P CB 1.731 33.382 31.700 -0.081 0.000 0.913 590 V N 2.054 121.909 119.914 -0.098 0.000 2.525 590 V HA 0.237 4.359 4.120 0.003 0.000 0.299 590 V C 0.476 176.543 176.094 -0.045 0.000 1.034 590 V CA -0.680 61.576 62.300 -0.073 0.000 0.863 590 V CB 1.603 33.380 31.823 -0.078 0.000 0.999 590 V HN 0.620 nan 8.190 nan 0.000 0.423 591 S N 6.288 121.967 115.700 -0.035 0.000 2.531 591 S HA 0.622 5.094 4.470 0.003 0.000 0.279 591 S C -0.385 174.201 174.600 -0.024 0.000 1.305 591 S CA -0.112 58.074 58.200 -0.024 0.000 1.058 591 S CB -0.009 63.180 63.200 -0.019 0.000 0.899 591 S HN 0.632 nan 8.310 nan 0.000 0.493 592 M N 4.335 123.922 119.600 -0.021 0.000 2.271 592 M HA 0.294 4.776 4.480 0.003 0.000 0.285 592 M C -0.625 175.662 176.300 -0.022 0.000 1.059 592 M CA -0.674 54.610 55.300 -0.027 0.000 0.940 592 M CB 2.203 34.779 32.600 -0.041 0.000 1.636 592 M HN 0.613 nan 8.290 nan 0.000 0.460 593 K N 1.179 121.567 120.400 -0.021 0.000 2.484 593 K HA 0.258 4.579 4.320 0.003 0.000 0.280 593 K C 1.006 177.595 176.600 -0.018 0.000 1.013 593 K CA 1.881 58.158 56.287 -0.016 0.000 1.029 593 K CB 0.291 32.783 32.500 -0.014 0.000 0.902 593 K HN 0.893 nan 8.250 nan 0.000 0.481 594 G N 2.910 111.703 108.800 -0.011 0.000 2.179 594 G HA2 -0.246 3.716 3.960 0.003 0.000 0.220 594 G HA3 -0.246 3.716 3.960 0.003 0.000 0.220 594 G C -0.256 174.638 174.900 -0.010 0.000 0.990 594 G CA 0.323 45.416 45.100 -0.011 0.000 0.646 594 G HN 0.629 nan 8.290 nan 0.000 0.517 595 K N 0.109 120.506 120.400 -0.004 0.000 2.482 595 K HA 0.604 4.925 4.320 0.003 0.000 0.251 595 K C 1.064 177.676 176.600 0.020 0.000 0.936 595 K CA -0.599 55.697 56.287 0.015 0.000 0.791 595 K CB 1.586 34.100 32.500 0.024 0.000 1.213 595 K HN -0.026 nan 8.250 nan 0.000 0.428 596 K N 1.694 122.111 120.400 0.029 0.000 2.002 596 K HA -0.051 4.270 4.320 0.003 0.000 0.209 596 K C 0.093 176.706 176.600 0.022 0.000 1.048 596 K CA 1.715 58.016 56.287 0.024 0.000 0.930 596 K CB 0.168 32.685 32.500 0.028 0.000 0.714 596 K HN 0.519 nan 8.250 nan 0.000 0.438 597 E N 0.658 120.878 120.200 0.033 0.000 2.283 597 E HA 0.267 4.618 4.350 0.003 0.000 0.267 597 E C -2.388 174.226 176.600 0.023 0.000 1.045 597 E CA -2.835 53.580 56.400 0.026 0.000 0.884 597 E CB 0.259 29.977 29.700 0.031 0.000 1.106 597 E HN 0.027 nan 8.360 nan 0.000 0.408 598 P HA -0.013 nan 4.420 nan 0.000 0.266 598 P C -0.225 177.080 177.300 0.009 0.000 1.195 598 P CA 0.012 63.110 63.100 -0.003 0.000 0.768 598 P CB 0.301 31.989 31.700 -0.020 0.000 0.838 599 M N 3.160 122.764 119.600 0.007 0.000 2.188 599 M HA 0.074 4.556 4.480 0.003 0.000 0.354 599 M C 0.245 176.531 176.300 -0.023 0.000 1.342 599 M CA 0.188 55.505 55.300 0.027 0.000 1.117 599 M CB 0.028 32.641 32.600 0.022 0.000 1.670 599 M HN 0.266 nan 8.290 nan 0.000 0.466 600 Q N 4.273 124.065 119.800 -0.013 0.000 2.296 600 Q HA 0.450 4.791 4.340 0.003 0.000 0.262 600 Q C -1.669 174.266 176.000 -0.108 0.000 0.981 600 Q CA -0.411 55.339 55.803 -0.088 0.000 0.905 600 Q CB 0.687 29.403 28.738 -0.037 0.000 1.186 600 Q HN 0.691 nan 8.270 nan 0.000 0.399 601 V N 4.790 124.513 119.914 -0.319 0.000 2.628 601 V HA 0.503 4.625 4.120 0.003 0.000 0.306 601 V C -0.993 174.709 176.094 -0.654 0.000 1.045 601 V CA -0.718 61.405 62.300 -0.295 0.000 0.905 601 V CB 1.351 33.022 31.823 -0.253 0.000 0.997 601 V HN 0.803 nan 8.190 nan 0.000 0.436 602 W N 2.210 123.314 121.300 -0.326 0.000 2.799 602 W HA 0.752 5.413 4.660 0.002 0.000 0.349 602 W C -0.920 175.421 176.519 -0.297 0.000 1.100 602 W CA -0.606 56.531 57.345 -0.347 0.000 1.174 602 W CB 1.318 30.673 29.460 -0.176 0.000 1.427 602 W HN 0.293 nan 8.180 nan 0.000 0.547 603 F N 2.687 122.754 119.950 0.195 0.000 2.421 603 F HA 0.478 5.007 4.527 0.003 0.000 0.337 603 F C -0.043 175.837 175.800 0.134 0.000 1.105 603 F CA -1.311 56.763 58.000 0.124 0.000 1.049 603 F CB 0.701 39.751 39.000 0.083 0.000 1.139 603 F HN -0.087 nan 8.300 nan 0.000 0.479 604 L N 3.593 124.980 121.223 0.274 0.000 2.309 604 L HA 0.770 5.112 4.340 0.003 0.000 0.282 604 L C -0.205 176.745 176.870 0.133 0.000 1.036 604 L CA 0.075 54.989 54.840 0.123 0.000 0.806 604 L CB 1.055 43.094 42.059 -0.034 0.000 1.220 604 L HN 0.696 nan 8.230 nan 0.000 0.429 605 S N 3.485 119.286 115.700 0.168 0.000 2.671 605 S HA 0.667 5.139 4.470 0.003 0.000 0.277 605 S C -0.764 173.955 174.600 0.198 0.000 1.165 605 S CA -1.192 57.107 58.200 0.164 0.000 0.822 605 S CB 1.198 64.509 63.200 0.185 0.000 1.150 605 S HN 0.629 nan 8.310 nan 0.000 0.479 606 R N 1.029 121.625 120.500 0.160 0.000 2.298 606 R HA 0.316 4.658 4.340 0.003 0.000 0.310 606 R C 0.853 177.232 176.300 0.132 0.000 1.068 606 R CA -0.722 55.477 56.100 0.165 0.000 0.957 606 R CB 0.539 30.913 30.300 0.123 0.000 1.003 606 R HN 0.556 nan 8.270 nan 0.000 0.454 607 K N 1.580 122.069 120.400 0.148 0.000 2.059 607 K HA -0.128 4.193 4.320 0.003 0.000 0.212 607 K C 0.214 176.823 176.600 0.015 0.000 1.050 607 K CA 1.551 57.882 56.287 0.073 0.000 0.927 607 K CB 0.015 32.567 32.500 0.087 0.000 0.714 607 K HN 0.565 nan 8.250 nan 0.000 0.447 608 N N 0.042 118.762 118.700 0.035 0.000 2.410 608 N HA 0.068 4.809 4.740 0.003 0.000 0.287 608 N C 0.177 175.706 175.510 0.032 0.000 1.044 608 N CA -0.025 53.037 53.050 0.020 0.000 0.881 608 N CB 2.018 40.514 38.487 0.015 0.000 1.405 608 N HN 0.052 nan 8.380 nan 0.000 0.490 609 T N -2.055 112.514 114.554 0.024 0.000 3.107 609 T HA 0.160 4.511 4.350 0.003 0.000 0.249 609 T C 1.061 175.777 174.700 0.025 0.000 1.096 609 T CA -0.352 61.767 62.100 0.031 0.000 1.012 609 T CB 0.204 69.087 68.868 0.026 0.000 0.977 609 T HN 0.403 nan 8.240 nan 0.000 0.527 610 G N 0.000 108.811 108.800 0.019 0.000 5.446 610 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 610 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 610 G CA 0.000 45.109 45.100 0.014 0.000 0.502 610 G HN 0.000 nan 8.290 nan 0.000 0.925