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 1z0g_1_F DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFKE 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.425 176.600 -0.291 0.000 0.988 417 K CA 0.000 56.100 56.287 -0.311 0.000 0.838 417 K CB 0.000 32.255 32.500 -0.409 0.000 1.064 418 L N 3.328 124.369 121.223 -0.303 0.000 2.416 418 L HA 0.298 4.638 4.340 0.000 0.000 0.216 418 L C 0.147 177.043 176.870 0.043 0.000 1.098 418 L CA 0.852 55.654 54.840 -0.064 0.000 0.840 418 L CB -0.485 41.618 42.059 0.074 0.000 0.981 418 L HN 0.499 nan 8.230 nan 0.000 0.462 419 F N -1.990 117.970 119.950 0.017 0.000 2.561 419 F HA 0.679 5.206 4.527 0.000 0.000 0.321 419 F C -0.066 175.736 175.800 0.002 0.000 1.065 419 F CA -1.931 56.077 58.000 0.013 0.000 0.934 419 F CB 0.437 39.448 39.000 0.018 0.000 1.215 419 F HN -0.308 nan 8.300 nan 0.000 0.471 420 I N 1.484 122.169 120.570 0.192 0.000 2.428 420 I HA 0.220 4.390 4.170 0.000 0.000 0.289 420 I C 0.833 177.063 176.117 0.188 0.000 1.019 420 I CA -0.364 61.004 61.300 0.114 0.000 1.351 420 I CB 1.749 39.783 38.000 0.057 0.000 1.412 420 I HN 0.922 nan 8.210 nan 0.000 0.513 421 T N 0.776 115.412 114.554 0.138 0.000 3.069 421 T HA 0.229 4.580 4.350 0.000 0.000 0.252 421 T C 0.172 174.889 174.700 0.028 0.000 1.053 421 T CA -0.235 61.936 62.100 0.120 0.000 0.964 421 T CB -0.217 68.739 68.868 0.146 0.000 1.005 421 T HN 0.796 nan 8.240 nan 0.000 0.532 422 E N -0.394 119.807 120.200 0.000 0.000 2.388 422 E HA 0.536 4.886 4.350 0.000 0.000 0.280 422 E C -0.076 176.499 176.600 -0.042 0.000 1.019 422 E CA -0.999 55.380 56.400 -0.035 0.000 0.806 422 E CB 1.017 30.708 29.700 -0.015 0.000 1.246 422 E HN 0.420 nan 8.360 nan 0.000 0.443 423 G N 0.137 108.889 108.800 -0.081 0.000 2.660 423 G HA2 -0.134 3.826 3.960 0.000 0.000 0.247 423 G HA3 -0.134 3.826 3.960 0.000 0.000 0.247 423 G C -1.731 173.063 174.900 -0.178 0.000 1.328 423 G CA -0.533 44.545 45.100 -0.036 0.000 0.884 423 G HN 0.476 nan 8.290 nan 0.000 0.531 424 Y N 0.796 121.105 120.300 0.015 0.000 2.391 424 Y HA 0.636 5.186 4.550 0.000 0.000 0.341 424 Y C 0.151 176.059 175.900 0.013 0.000 0.965 424 Y CA -0.602 57.506 58.100 0.013 0.000 1.067 424 Y CB 2.300 40.766 38.460 0.009 0.000 1.199 424 Y HN 0.528 nan 8.280 nan 0.000 0.450 425 E N 2.360 122.635 120.200 0.126 0.000 2.292 425 E HA 0.322 4.672 4.350 0.000 0.000 0.272 425 E C -1.182 175.468 176.600 0.082 0.000 0.881 425 E CA -0.929 55.525 56.400 0.090 0.000 0.754 425 E CB 2.935 32.665 29.700 0.050 0.000 1.201 425 E HN 0.331 nan 8.360 nan 0.000 0.425 426 V N 1.670 121.624 119.914 0.066 0.000 2.509 426 V HA 0.149 4.269 4.120 0.000 0.000 0.297 426 V C 1.435 177.550 176.094 0.036 0.000 1.014 426 V CA 1.610 63.940 62.300 0.050 0.000 1.127 426 V CB 0.008 31.854 31.823 0.038 0.000 0.925 426 V HN 1.033 nan 8.190 nan 0.000 0.480 427 G N 4.349 113.169 108.800 0.034 0.000 2.143 427 G HA2 -0.221 3.739 3.960 0.000 0.000 0.248 427 G HA3 -0.221 3.739 3.960 0.000 0.000 0.248 427 G C 0.166 175.072 174.900 0.009 0.000 0.991 427 G CA -0.118 44.994 45.100 0.020 0.000 0.689 427 G HN 0.609 nan 8.290 nan 0.000 0.522 428 R N -0.504 120.006 120.500 0.016 0.000 2.534 428 R HA 0.679 5.019 4.340 0.000 0.000 0.301 428 R C -0.881 175.424 176.300 0.009 0.000 0.961 428 R CA -0.625 55.482 56.100 0.011 0.000 0.871 428 R CB 2.553 32.865 30.300 0.020 0.000 1.170 428 R HN 0.196 nan 8.270 nan 0.000 0.446 429 V N 2.724 122.640 119.914 0.004 0.000 2.760 429 V HA 0.254 4.374 4.120 0.000 0.000 0.309 429 V C -0.502 175.596 176.094 0.005 0.000 1.077 429 V CA -1.087 61.214 62.300 0.001 0.000 0.910 429 V CB 2.506 34.329 31.823 -0.001 0.000 1.008 429 V HN 0.618 nan 8.190 nan 0.000 0.424 430 N N 3.480 122.173 118.700 -0.011 0.000 2.521 430 N HA 0.324 5.064 4.740 0.000 0.000 0.236 430 N C 0.403 175.891 175.510 -0.037 0.000 1.067 430 N CA 0.148 53.178 53.050 -0.033 0.000 0.939 430 N CB 1.820 40.255 38.487 -0.086 0.000 1.201 430 N HN 0.923 nan 8.380 nan 0.000 0.511 431 G N 0.920 109.720 108.800 -0.000 0.000 2.653 431 G HA2 0.531 4.491 3.960 0.000 0.000 0.265 431 G HA3 0.531 4.491 3.960 0.000 0.000 0.265 431 G C -0.226 174.662 174.900 -0.019 0.000 1.237 431 G CA -0.315 44.792 45.100 0.011 0.000 0.946 431 G HN 0.433 nan 8.290 nan 0.000 0.522 432 L N -0.673 120.543 121.223 -0.012 0.000 2.409 432 L HA 0.746 5.086 4.340 0.000 0.000 0.262 432 L C 0.247 177.106 176.870 -0.018 0.000 0.992 432 L CA -0.787 54.033 54.840 -0.032 0.000 0.817 432 L CB 2.164 44.194 42.059 -0.049 0.000 1.350 432 L HN 0.800 nan 8.230 nan 0.000 0.411 433 A N 1.806 124.608 122.820 -0.028 0.000 2.583 433 A HA 0.901 5.221 4.320 0.000 0.000 0.299 433 A C -1.719 175.830 177.584 -0.058 0.000 1.258 433 A CA -0.521 51.492 52.037 -0.040 0.000 0.682 433 A CB 1.863 20.834 19.000 -0.047 0.000 1.332 433 A HN 0.288 nan 8.150 nan 0.000 0.485 434 V N 1.197 121.062 119.914 -0.082 0.000 2.482 434 V HA 0.394 4.514 4.120 0.000 0.000 0.295 434 V C -1.064 174.940 176.094 -0.151 0.000 1.026 434 V CA -0.132 62.113 62.300 -0.092 0.000 0.856 434 V CB 1.133 32.913 31.823 -0.071 0.000 1.001 434 V HN 0.624 nan 8.190 nan 0.000 0.424 435 I N 3.543 124.002 120.570 -0.185 0.000 2.325 435 I HA 0.715 4.885 4.170 0.000 0.000 0.291 435 I C 1.415 177.413 176.117 -0.198 0.000 1.019 435 I CA 0.246 61.364 61.300 -0.303 0.000 1.302 435 I CB 0.643 38.400 38.000 -0.405 0.000 1.401 435 I HN 0.734 nan 8.210 nan 0.000 0.485 436 G N 5.767 114.451 108.800 -0.194 0.000 2.693 436 G HA2 -0.369 3.591 3.960 0.000 0.000 0.354 436 G HA3 -0.369 3.591 3.960 0.000 0.000 0.354 436 G C 0.870 175.717 174.900 -0.088 0.000 1.207 436 G CA 1.255 46.285 45.100 -0.116 0.000 0.958 436 G HN 0.906 nan 8.290 nan 0.000 0.560 437 E N -0.081 120.080 120.200 -0.065 0.000 2.639 437 E HA 0.156 4.506 4.350 0.000 0.000 0.225 437 E C 2.161 178.736 176.600 -0.041 0.000 0.921 437 E CA 1.289 57.660 56.400 -0.050 0.000 1.184 437 E CB -0.562 29.115 29.700 -0.039 0.000 1.160 437 E HN 0.626 nan 8.360 nan 0.000 0.547 438 S N 1.623 117.298 115.700 -0.041 0.000 2.351 438 S HA 0.223 4.693 4.470 0.000 0.000 0.220 438 S C 1.239 175.821 174.600 -0.030 0.000 1.035 438 S CA 1.017 59.200 58.200 -0.030 0.000 1.031 438 S CB -0.189 62.998 63.200 -0.021 0.000 0.928 438 S HN 0.576 nan 8.310 nan 0.000 0.433 439 A N -0.057 122.739 122.820 -0.039 0.000 2.568 439 A HA 0.740 5.060 4.320 0.000 0.000 0.291 439 A C -0.235 177.324 177.584 -0.042 0.000 1.159 439 A CA -0.409 51.610 52.037 -0.030 0.000 0.679 439 A CB 0.582 19.575 19.000 -0.012 0.000 1.285 439 A HN 0.647 nan 8.150 nan 0.000 0.428 440 G N -0.791 107.992 108.800 -0.029 0.000 2.434 440 G HA2 0.723 4.683 3.960 0.000 0.000 0.330 440 G HA3 0.723 4.683 3.960 0.000 0.000 0.330 440 G C -0.506 174.379 174.900 -0.025 0.000 1.155 440 G CA -0.267 44.812 45.100 -0.034 0.000 0.917 440 G HN 1.466 nan 8.290 nan 0.000 0.493 441 I N -2.092 118.460 120.570 -0.030 0.000 3.006 441 I HA 0.551 4.722 4.170 0.000 0.000 0.306 441 I C -0.650 175.444 176.117 -0.038 0.000 1.250 441 I CA -1.459 59.839 61.300 -0.002 0.000 0.996 441 I CB 2.171 40.197 38.000 0.045 0.000 1.261 441 I HN 0.240 nan 8.210 nan 0.000 0.442 442 V N 3.898 123.763 119.914 -0.081 0.000 2.470 442 V HA 0.150 4.270 4.120 0.000 0.000 0.276 442 V C -0.075 176.007 176.094 -0.020 0.000 1.040 442 V CA -0.155 62.029 62.300 -0.194 0.000 1.008 442 V CB 0.913 32.304 31.823 -0.721 0.000 0.990 442 V HN 0.475 nan 8.190 nan 0.000 0.477 443 L N 10.098 131.330 121.223 0.016 0.000 2.353 443 L HA 0.513 4.853 4.340 0.000 0.000 0.269 443 L C -2.143 174.813 176.870 0.143 0.000 1.085 443 L CA -2.258 52.655 54.840 0.123 0.000 0.938 443 L CB 0.841 42.979 42.059 0.132 0.000 1.312 443 L HN 0.405 nan 8.230 nan 0.000 0.429 444 P HA 0.299 nan 4.420 nan 0.000 0.280 444 P C -0.763 176.611 177.300 0.123 0.000 1.244 444 P CA -0.026 63.154 63.100 0.133 0.000 0.784 444 P CB 1.223 33.031 31.700 0.180 0.000 0.913 445 I N 3.117 123.704 120.570 0.028 0.000 2.569 445 I HA 0.444 4.614 4.170 0.000 0.000 0.296 445 I C 0.144 176.211 176.117 -0.084 0.000 1.028 445 I CA -1.219 60.005 61.300 -0.126 0.000 1.082 445 I CB 1.589 39.475 38.000 -0.190 0.000 1.264 445 I HN 0.142 nan 8.210 nan 0.000 0.429 446 I N 3.440 123.948 120.570 -0.105 0.000 2.493 446 I HA 0.838 5.008 4.170 0.000 0.000 0.298 446 I C -0.082 175.989 176.117 -0.076 0.000 0.998 446 I CA -0.602 60.663 61.300 -0.058 0.000 1.137 446 I CB 1.799 39.782 38.000 -0.028 0.000 1.310 446 I HN 0.583 nan 8.210 nan 0.000 0.445 447 A N 4.088 126.886 122.820 -0.037 0.000 2.343 447 A HA 0.835 5.155 4.320 0.000 0.000 0.316 447 A C -0.732 176.865 177.584 0.021 0.000 1.104 447 A CA -0.512 51.517 52.037 -0.013 0.000 0.768 447 A CB 0.932 19.923 19.000 -0.016 0.000 1.213 447 A HN 0.772 nan 8.150 nan 0.000 0.456 448 E N 0.441 120.677 120.200 0.061 0.000 2.266 448 E HA 0.569 4.919 4.350 0.000 0.000 0.268 448 E C -0.963 175.735 176.600 0.164 0.000 0.879 448 E CA -0.838 55.609 56.400 0.079 0.000 0.762 448 E CB 2.577 32.293 29.700 0.028 0.000 1.199 448 E HN 0.659 nan 8.360 nan 0.000 0.422 449 V N -0.446 119.546 119.914 0.131 0.000 2.680 449 V HA 0.849 4.969 4.120 0.000 0.000 0.309 449 V C -0.275 175.908 176.094 0.149 0.000 1.052 449 V CA -0.621 61.766 62.300 0.145 0.000 0.908 449 V CB 1.473 33.338 31.823 0.070 0.000 1.001 449 V HN 0.813 nan 8.190 nan 0.000 0.431 450 T N 1.108 115.770 114.554 0.181 0.000 2.883 450 T HA 0.744 5.094 4.350 0.000 0.000 0.296 450 T C -3.217 171.536 174.700 0.088 0.000 1.117 450 T CA -2.171 60.010 62.100 0.133 0.000 1.006 450 T CB 1.828 70.806 68.868 0.184 0.000 1.191 450 T HN 0.589 nan 8.240 nan 0.000 0.508 451 P HA 0.202 nan 4.420 nan 0.000 0.267 451 P C -0.082 177.239 177.300 0.036 0.000 1.200 451 P CA -0.249 62.873 63.100 0.037 0.000 0.772 451 P CB 0.225 31.941 31.700 0.028 0.000 0.855 452 S N 3.251 118.962 115.700 0.018 0.000 2.549 452 S HA 0.221 4.691 4.470 0.000 0.000 0.283 452 S C 0.668 175.278 174.600 0.016 0.000 1.320 452 S CA -0.768 57.438 58.200 0.011 0.000 1.058 452 S CB -0.094 63.105 63.200 -0.002 0.000 0.882 452 S HN 0.244 nan 8.310 nan 0.000 0.498 458 G N 1.153 109.942 108.800 -0.017 0.000 2.406 458 G HA2 0.487 4.447 3.960 0.000 0.000 0.251 458 G HA3 0.487 4.447 3.960 0.000 0.000 0.251 458 G C -0.548 174.330 174.900 -0.038 0.000 1.271 458 G CA -0.133 44.950 45.100 -0.028 0.000 0.859 458 G HN 0.314 nan 8.290 nan 0.000 0.540 459 R N 0.682 121.146 120.500 -0.059 0.000 2.875 459 R HA 0.636 4.976 4.340 0.000 0.000 0.251 459 R C -1.180 175.060 176.300 -0.099 0.000 1.123 459 R CA -1.010 55.051 56.100 -0.064 0.000 1.064 459 R CB 1.716 31.984 30.300 -0.054 0.000 1.205 459 R HN 0.256 nan 8.270 nan 0.000 0.503 460 V N 2.298 122.169 119.914 -0.072 0.000 2.347 460 V HA 0.332 4.453 4.120 0.000 0.000 0.280 460 V C -0.407 175.650 176.094 -0.061 0.000 1.021 460 V CA -0.602 61.656 62.300 -0.071 0.000 0.847 460 V CB 1.060 32.865 31.823 -0.029 0.000 0.990 460 V HN 0.487 nan 8.190 nan 0.000 0.444 461 I N 4.792 125.305 120.570 -0.094 0.000 2.328 461 I HA 0.779 4.950 4.170 0.000 0.000 0.287 461 I C 0.314 176.442 176.117 0.017 0.000 1.012 461 I CA 0.121 61.397 61.300 -0.041 0.000 1.195 461 I CB 1.435 39.398 38.000 -0.061 0.000 1.350 461 I HN 0.707 nan 8.210 nan 0.000 0.464 462 A N 4.200 127.048 122.820 0.048 0.000 2.574 462 A HA 0.921 5.242 4.320 0.000 0.000 0.297 462 A C -0.330 177.314 177.584 0.099 0.000 1.062 462 A CA -0.459 51.633 52.037 0.090 0.000 0.686 462 A CB 1.654 20.734 19.000 0.133 0.000 1.285 462 A HN 0.612 nan 8.150 nan 0.000 0.403 463 T N -1.595 113.031 114.554 0.120 0.000 2.693 463 T HA 0.928 5.278 4.350 0.000 0.000 0.278 463 T C 0.711 175.476 174.700 0.107 0.000 0.994 463 T CA 0.116 62.272 62.100 0.094 0.000 1.033 463 T CB 0.850 69.763 68.868 0.075 0.000 1.342 463 T HN 2.724 nan 8.240 nan 0.000 0.538 464 G N 0.561 109.404 108.800 0.072 0.000 2.698 464 G HA2 -0.207 3.753 3.960 0.000 0.000 0.233 464 G HA3 -0.207 3.753 3.960 0.000 0.000 0.233 464 G C 0.301 175.221 174.900 0.033 0.000 1.352 464 G CA 0.380 45.514 45.100 0.057 0.000 0.879 464 G HN 0.876 nan 8.290 nan 0.000 0.567 465 R N -0.804 119.700 120.500 0.006 0.000 2.241 465 R HA 0.194 4.535 4.340 0.000 0.000 0.224 465 R C 2.023 178.279 176.300 -0.073 0.000 1.101 465 R CA 1.500 57.586 56.100 -0.024 0.000 0.995 465 R CB -0.215 30.075 30.300 -0.016 0.000 0.870 465 R HN 0.414 nan 8.270 nan 0.000 0.463 466 L N 0.296 121.440 121.223 -0.131 0.000 3.122 466 L HA 0.122 4.462 4.340 0.000 0.000 0.274 466 L C 1.348 178.191 176.870 -0.044 0.000 1.222 466 L CA -0.188 54.513 54.840 -0.231 0.000 1.028 466 L CB 0.416 41.999 42.059 -0.794 0.000 1.386 466 L HN 0.196 nan 8.230 nan 0.000 0.578 467 Q N -0.207 119.628 119.800 0.059 0.000 2.226 467 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 467 Q C 1.120 177.182 176.000 0.102 0.000 0.975 467 Q CA 1.242 57.127 55.803 0.137 0.000 0.866 467 Q CB 0.017 28.814 28.738 0.098 0.000 0.915 467 Q HN 0.482 nan 8.270 nan 0.000 0.440 468 E N 1.379 121.613 120.200 0.056 0.000 2.016 468 E HA -0.076 4.274 4.350 0.000 0.000 0.190 468 E C 2.259 178.892 176.600 0.055 0.000 0.985 468 E CA 0.770 57.197 56.400 0.044 0.000 0.802 468 E CB -0.159 29.555 29.700 0.023 0.000 0.762 468 E HN 0.392 nan 8.360 nan 0.000 0.448 469 I N 1.557 122.156 120.570 0.048 0.000 2.151 469 I HA -0.422 3.749 4.170 0.000 0.000 0.236 469 I C 2.618 178.813 176.117 0.130 0.000 1.000 469 I CA 1.736 63.080 61.300 0.073 0.000 1.285 469 I CB -0.899 37.133 38.000 0.054 0.000 0.994 469 I HN 0.075 nan 8.210 nan 0.000 0.396 470 A N 0.578 123.537 122.820 0.231 0.000 1.894 470 A HA -0.328 3.993 4.320 0.000 0.000 0.220 470 A C 2.378 180.020 177.584 0.096 0.000 1.237 470 A CA 2.689 54.845 52.037 0.199 0.000 0.660 470 A CB -0.978 18.156 19.000 0.224 0.000 0.835 470 A HN 0.438 nan 8.150 nan 0.000 0.461 471 R N -0.430 120.119 120.500 0.081 0.000 2.080 471 R HA -0.189 4.151 4.340 0.000 0.000 0.236 471 R C 2.407 178.732 176.300 0.041 0.000 1.137 471 R CA 1.753 57.881 56.100 0.047 0.000 0.943 471 R CB -0.534 29.791 30.300 0.041 0.000 0.846 471 R HN 0.932 nan 8.270 nan 0.000 0.431 472 E N 1.038 121.265 120.200 0.045 0.000 2.019 472 E HA -0.280 4.070 4.350 0.000 0.000 0.208 472 E C 1.981 178.606 176.600 0.042 0.000 1.030 472 E CA 1.677 58.100 56.400 0.038 0.000 0.856 472 E CB -0.461 29.262 29.700 0.038 0.000 0.781 472 E HN 0.258 nan 8.360 nan 0.000 0.471 473 A N 0.954 123.807 122.820 0.056 0.000 1.881 473 A HA -0.245 4.075 4.320 0.000 0.000 0.219 473 A C 2.636 180.246 177.584 0.043 0.000 1.215 473 A CA 2.648 54.717 52.037 0.054 0.000 0.648 473 A CB -1.242 17.799 19.000 0.069 0.000 0.832 473 A HN 0.286 nan 8.150 nan 0.000 0.455 474 V N -0.686 119.250 119.914 0.036 0.000 2.427 474 V HA -0.297 3.823 4.120 0.000 0.000 0.248 474 V C 2.537 178.645 176.094 0.023 0.000 1.051 474 V CA 2.141 64.457 62.300 0.026 0.000 1.048 474 V CB -0.760 31.071 31.823 0.013 0.000 0.666 474 V HN 0.631 nan 8.190 nan 0.000 0.456 475 M N 0.478 120.091 119.600 0.021 0.000 2.088 475 M HA -0.257 4.223 4.480 0.000 0.000 0.256 475 M C 2.201 178.514 176.300 0.021 0.000 1.071 475 M CA 2.144 57.455 55.300 0.018 0.000 1.097 475 M CB -0.385 32.224 32.600 0.016 0.000 1.315 475 M HN 0.393 nan 8.290 nan 0.000 0.406 476 N N -0.506 118.211 118.700 0.027 0.000 2.244 476 N HA -0.121 4.619 4.740 0.000 0.000 0.183 476 N C 1.416 176.948 175.510 0.037 0.000 1.016 476 N CA 1.474 54.542 53.050 0.030 0.000 0.866 476 N CB -0.388 38.119 38.487 0.032 0.000 0.980 476 N HN 0.360 nan 8.380 nan 0.000 0.430 477 V N 1.147 121.087 119.914 0.042 0.000 3.623 477 V HA 0.038 4.158 4.120 0.000 0.000 0.271 477 V C 1.885 178.008 176.094 0.049 0.000 1.248 477 V CA 1.001 63.336 62.300 0.057 0.000 1.156 477 V CB -0.628 31.236 31.823 0.068 0.000 0.870 477 V HN 0.282 nan 8.190 nan 0.000 0.453 478 S N 0.438 116.155 115.700 0.028 0.000 2.428 478 S HA 0.039 4.509 4.470 0.000 0.000 0.230 478 S C 2.099 176.697 174.600 -0.003 0.000 1.014 478 S CA 1.038 59.247 58.200 0.015 0.000 0.957 478 S CB -0.309 62.894 63.200 0.005 0.000 0.784 478 S HN 0.885 nan 8.310 nan 0.000 0.499 479 A N 3.016 125.832 122.820 -0.006 0.000 1.851 479 A HA -0.006 4.314 4.320 0.000 0.000 0.216 479 A C 2.210 179.748 177.584 -0.077 0.000 1.195 479 A CA 1.737 53.751 52.037 -0.039 0.000 0.622 479 A CB -1.023 17.963 19.000 -0.023 0.000 0.831 479 A HN 0.592 nan 8.150 nan 0.000 0.444 480 I N -0.719 119.849 120.570 -0.003 0.000 2.091 480 I HA -0.302 3.869 4.170 0.000 0.000 0.239 480 I C 2.423 178.590 176.117 0.084 0.000 1.061 480 I CA 1.800 63.154 61.300 0.089 0.000 1.317 480 I CB -0.725 37.400 38.000 0.209 0.000 1.031 480 I HN 0.272 nan 8.210 nan 0.000 0.401 481 I N 1.424 122.048 120.570 0.089 0.000 2.113 481 I HA -0.383 3.787 4.170 0.000 0.000 0.242 481 I C 2.734 178.850 176.117 -0.000 0.000 1.064 481 I CA 2.295 63.641 61.300 0.075 0.000 1.320 481 I CB -0.406 37.627 38.000 0.056 0.000 1.028 481 I HN 0.324 nan 8.210 nan 0.000 0.406 482 K N 0.659 121.026 120.400 -0.056 0.000 2.211 482 K HA -0.192 4.128 4.320 0.000 0.000 0.203 482 K C 2.056 178.527 176.600 -0.215 0.000 1.050 482 K CA 1.364 57.589 56.287 -0.103 0.000 0.945 482 K CB -0.287 32.163 32.500 -0.084 0.000 0.732 482 K HN 0.179 nan 8.250 nan 0.000 0.451 483 K N -0.545 119.608 120.400 -0.412 0.000 2.525 483 K HA -0.045 4.276 4.320 0.000 0.000 0.192 483 K C 0.268 176.322 176.600 -0.911 0.000 1.029 483 K CA 0.623 56.448 56.287 -0.770 0.000 1.029 483 K CB 0.213 32.024 32.500 -1.148 0.000 0.814 483 K HN 0.288 nan 8.250 nan 0.000 0.503 484 Y N -1.540 118.639 120.300 -0.201 0.000 2.494 484 Y HA 0.098 4.648 4.550 0.000 0.000 0.271 484 Y C 1.379 177.245 175.900 -0.056 0.000 1.113 484 Y CA -0.292 57.641 58.100 -0.278 0.000 1.240 484 Y CB 0.074 38.118 38.460 -0.693 0.000 1.268 484 Y HN -0.101 nan 8.280 nan 0.000 0.510 485 T N -1.212 113.389 114.554 0.079 0.000 3.367 485 T HA 0.527 4.878 4.350 0.000 0.000 0.330 485 T C 1.029 175.710 174.700 -0.032 0.000 1.269 485 T CA 0.173 62.294 62.100 0.036 0.000 0.912 485 T CB -0.087 68.802 68.868 0.034 0.000 2.087 485 T HN 0.206 nan 8.240 nan 0.000 0.562 486 G N 0.148 108.931 108.800 -0.028 0.000 4.876 486 G HA2 0.443 4.403 3.960 0.000 0.000 0.219 486 G HA3 0.443 4.403 3.960 0.000 0.000 0.219 486 G C -0.505 174.377 174.900 -0.030 0.000 0.877 486 G CA -0.619 44.449 45.100 -0.052 0.000 0.718 486 G HN 0.262 nan 8.290 nan 0.000 0.518 487 R N 0.971 121.462 120.500 -0.016 0.000 2.349 487 R HA 0.429 4.769 4.340 0.000 0.000 0.299 487 R C -0.444 175.846 176.300 -0.017 0.000 1.027 487 R CA -0.586 55.508 56.100 -0.009 0.000 0.958 487 R CB 1.156 31.459 30.300 0.005 0.000 1.047 487 R HN 0.225 nan 8.270 nan 0.000 0.468 488 D N 2.147 122.537 120.400 -0.017 0.000 2.256 488 D HA 0.045 4.685 4.640 0.000 0.000 0.250 488 D C 0.758 177.051 176.300 -0.012 0.000 1.093 488 D CA -0.306 53.682 54.000 -0.019 0.000 0.882 488 D CB 1.149 41.937 40.800 -0.020 0.000 1.185 488 D HN 0.261 nan 8.370 nan 0.000 0.437 489 I N 2.723 123.286 120.570 -0.011 0.000 2.676 489 I HA -0.200 3.970 4.170 0.000 0.000 0.259 489 I C 2.396 178.505 176.117 -0.013 0.000 1.194 489 I CA 0.921 62.216 61.300 -0.009 0.000 1.473 489 I CB -0.516 37.481 38.000 -0.005 0.000 1.096 489 I HN 0.425 nan 8.210 nan 0.000 0.443 490 S N -0.319 115.373 115.700 -0.014 0.000 2.555 490 S HA -0.024 4.446 4.470 0.000 0.000 0.230 490 S C 1.491 176.084 174.600 -0.012 0.000 0.978 490 S CA 0.592 58.783 58.200 -0.014 0.000 0.934 490 S CB -0.457 62.735 63.200 -0.013 0.000 0.766 490 S HN 0.409 nan 8.310 nan 0.000 0.533 491 N N 1.558 120.252 118.700 -0.010 0.000 2.280 491 N HA 0.280 5.020 4.740 0.000 0.000 0.192 491 N C 0.324 175.832 175.510 -0.002 0.000 1.109 491 N CA 0.369 53.416 53.050 -0.006 0.000 0.855 491 N CB 0.402 38.886 38.487 -0.005 0.000 0.974 491 N HN 0.750 nan 8.380 nan 0.000 0.482 492 M N -1.417 118.179 119.600 -0.007 0.000 2.550 492 M HA 0.492 4.972 4.480 0.000 0.000 0.292 492 M C -1.848 174.432 176.300 -0.035 0.000 1.221 492 M CA -0.803 54.493 55.300 -0.006 0.000 0.873 492 M CB 2.261 34.865 32.600 0.007 0.000 1.727 492 M HN -0.360 nan 8.290 nan 0.000 0.459 493 D N 2.956 123.324 120.400 -0.054 0.000 2.277 493 D HA 0.365 5.005 4.640 0.000 0.000 0.249 493 D C -0.476 175.672 176.300 -0.254 0.000 1.134 493 D CA -0.105 53.786 54.000 -0.182 0.000 0.863 493 D CB 2.197 42.850 40.800 -0.245 0.000 1.143 493 D HN 0.570 nan 8.370 nan 0.000 0.458 494 V N 3.218 122.986 119.914 -0.244 0.000 2.333 494 V HA 0.266 4.386 4.120 0.000 0.000 0.274 494 V C -0.459 175.512 176.094 -0.205 0.000 1.028 494 V CA -0.497 61.717 62.300 -0.142 0.000 0.851 494 V CB 0.578 32.372 31.823 -0.049 0.000 1.000 494 V HN 0.470 nan 8.190 nan 0.000 0.456 495 H N 7.151 126.215 119.070 -0.010 0.000 2.640 495 H HA 0.483 5.039 4.556 0.000 0.000 0.297 495 H C -0.437 174.868 175.328 -0.037 0.000 1.073 495 H CA -0.403 55.637 56.048 -0.014 0.000 1.305 495 H CB 1.405 31.162 29.762 -0.009 0.000 1.404 495 H HN 0.601 nan 8.280 nan 0.000 0.459 496 I N 4.017 124.608 120.570 0.036 0.000 2.378 496 I HA 0.189 4.359 4.170 0.000 0.000 0.291 496 I C -0.156 175.908 176.117 -0.089 0.000 0.992 496 I CA -0.585 60.674 61.300 -0.069 0.000 1.154 496 I CB 1.651 39.576 38.000 -0.125 0.000 1.315 496 I HN 0.452 nan 8.210 nan 0.000 0.448 497 Q N 5.113 124.830 119.800 -0.138 0.000 2.399 497 Q HA 0.605 4.945 4.340 0.000 0.000 0.276 497 Q C -1.503 174.354 176.000 -0.239 0.000 1.098 497 Q CA -0.748 54.998 55.803 -0.094 0.000 0.827 497 Q CB 2.776 31.529 28.738 0.024 0.000 1.386 497 Q HN 0.372 nan 8.270 nan 0.000 0.443 498 F N 0.332 120.312 119.950 0.050 0.000 2.420 498 F HA 0.335 4.862 4.527 0.000 0.000 0.342 498 F C -0.114 175.719 175.800 0.056 0.000 1.113 498 F CA -1.053 56.981 58.000 0.057 0.000 1.059 498 F CB 1.389 40.427 39.000 0.063 0.000 1.128 498 F HN 0.192 nan 8.300 nan 0.000 0.475 499 V N 3.901 123.928 119.914 0.188 0.000 2.387 499 V HA 0.649 4.769 4.120 0.000 0.000 0.260 499 V C 0.513 176.685 176.094 0.131 0.000 1.054 499 V CA 0.130 62.508 62.300 0.129 0.000 0.967 499 V CB -0.137 31.742 31.823 0.093 0.000 1.036 499 V HN 1.063 nan 8.190 nan 0.000 0.481 500 G N 3.909 112.766 108.800 0.093 0.000 2.462 500 G HA2 0.057 4.018 3.960 0.000 0.000 0.685 500 G HA3 0.057 4.018 3.960 0.000 0.000 0.685 500 G C -0.313 174.621 174.900 0.057 0.000 1.295 500 G CA -0.354 44.778 45.100 0.054 0.000 0.941 500 G HN 1.101 nan 8.290 nan 0.000 0.554 501 T N -1.262 113.280 114.554 -0.020 0.000 2.770 501 T HA 0.676 5.026 4.350 0.000 0.000 0.283 501 T C -0.775 173.904 174.700 -0.035 0.000 0.988 501 T CA -0.455 61.632 62.100 -0.022 0.000 0.957 501 T CB 1.035 69.880 68.868 -0.039 0.000 0.930 501 T HN 0.812 nan 8.240 nan 0.000 0.443 502 Y N 3.285 123.573 120.300 -0.019 0.000 2.749 502 Y HA 0.305 4.855 4.550 0.000 0.000 0.343 502 Y C 0.380 176.243 175.900 -0.062 0.000 1.015 502 Y CA -1.057 57.018 58.100 -0.042 0.000 1.270 502 Y CB 0.908 39.353 38.460 -0.026 0.000 1.097 502 Y HN 0.777 nan 8.280 nan 0.000 0.571 503 E N 2.378 122.901 120.200 0.539 0.000 2.259 503 E HA 0.409 4.759 4.350 0.000 0.000 0.281 503 E C 0.917 177.579 176.600 0.104 0.000 1.027 503 E CA 0.476 57.030 56.400 0.256 0.000 0.838 503 E CB 1.044 30.872 29.700 0.214 0.000 1.066 503 E HN 0.860 nan 8.360 nan 0.000 0.401 504 G N 2.703 111.478 108.800 -0.043 0.000 2.159 504 G HA2 -0.231 3.729 3.960 0.000 0.000 0.256 504 G HA3 -0.231 3.729 3.960 0.000 0.000 0.256 504 G C -0.112 174.636 174.900 -0.253 0.000 0.977 504 G CA 0.147 45.157 45.100 -0.151 0.000 0.652 504 G HN 0.482 nan 8.290 nan 0.000 0.531 505 V N 0.720 120.489 119.914 -0.243 0.000 2.435 505 V HA 0.457 4.577 4.120 0.000 0.000 0.290 505 V C 0.364 176.365 176.094 -0.155 0.000 1.030 505 V CA -0.684 61.467 62.300 -0.247 0.000 0.881 505 V CB 1.819 33.491 31.823 -0.253 0.000 0.983 505 V HN 0.333 nan 8.190 nan 0.000 0.445 506 E N 3.124 123.246 120.200 -0.130 0.000 2.089 506 E HA 0.427 4.777 4.350 0.000 0.000 0.284 506 E C 0.373 176.925 176.600 -0.081 0.000 1.023 506 E CA -0.250 56.094 56.400 -0.094 0.000 0.819 506 E CB 1.480 31.135 29.700 -0.074 0.000 1.076 506 E HN 0.873 nan 8.360 nan 0.000 0.396 507 G N 3.487 112.239 108.800 -0.081 0.000 2.503 507 G HA2 0.047 4.007 3.960 0.000 0.000 0.257 507 G HA3 0.047 4.007 3.960 0.000 0.000 0.257 507 G C -0.094 174.797 174.900 -0.016 0.000 1.214 507 G CA -0.655 44.418 45.100 -0.046 0.000 0.839 507 G HN 0.480 nan 8.290 nan 0.000 0.559 508 D N 0.290 120.693 120.400 0.006 0.000 2.382 508 D HA 0.192 4.832 4.640 0.000 0.000 0.240 508 D C 0.948 177.263 176.300 0.026 0.000 1.146 508 D CA 0.286 54.294 54.000 0.012 0.000 0.897 508 D CB 1.081 41.890 40.800 0.016 0.000 1.197 508 D HN 0.384 nan 8.370 nan 0.000 0.432 509 S N -0.694 115.018 115.700 0.021 0.000 2.652 509 S HA 0.503 4.973 4.470 0.000 0.000 0.270 509 S C 0.674 175.295 174.600 0.034 0.000 1.243 509 S CA -0.346 57.870 58.200 0.027 0.000 0.999 509 S CB 1.462 64.674 63.200 0.019 0.000 0.973 509 S HN 0.810 nan 8.310 nan 0.000 0.544 510 A N 0.169 123.013 122.820 0.040 0.000 2.745 510 A HA -0.133 4.187 4.320 0.000 0.000 0.296 510 A C 0.712 178.323 177.584 0.045 0.000 1.500 510 A CA 0.717 52.779 52.037 0.042 0.000 0.766 510 A CB -2.454 16.567 19.000 0.035 0.000 1.030 510 A HN 1.759 nan 8.150 nan 0.000 0.489 511 S N -0.267 115.465 115.700 0.054 0.000 2.515 511 S HA 0.303 4.773 4.470 0.000 0.000 0.285 511 S C 1.607 176.235 174.600 0.047 0.000 1.265 511 S CA -0.058 58.175 58.200 0.054 0.000 1.079 511 S CB -0.311 62.937 63.200 0.080 0.000 0.877 511 S HN 1.423 nan 8.310 nan 0.000 0.493 512 I N 3.806 124.398 120.570 0.036 0.000 2.248 512 I HA -0.168 4.002 4.170 0.000 0.000 0.248 512 I C 2.178 178.311 176.117 0.027 0.000 1.107 512 I CA 1.966 63.285 61.300 0.030 0.000 1.373 512 I CB -1.140 36.870 38.000 0.018 0.000 1.055 512 I HN 0.742 nan 8.210 nan 0.000 0.418 513 S N 1.654 117.371 115.700 0.028 0.000 2.402 513 S HA -0.052 4.418 4.470 0.000 0.000 0.229 513 S C 1.982 176.593 174.600 0.018 0.000 1.021 513 S CA 1.091 59.304 58.200 0.022 0.000 0.974 513 S CB -0.895 62.320 63.200 0.026 0.000 0.800 513 S HN 0.579 nan 8.310 nan 0.000 0.484 514 I N 2.233 122.820 120.570 0.028 0.000 2.286 514 I HA -0.063 4.108 4.170 0.000 0.000 0.245 514 I C 3.069 179.197 176.117 0.020 0.000 1.104 514 I CA 0.987 62.293 61.300 0.010 0.000 1.397 514 I CB -0.621 37.396 38.000 0.029 0.000 1.072 514 I HN 0.409 nan 8.210 nan 0.000 0.417 515 A N 0.437 123.279 122.820 0.037 0.000 1.908 515 A HA -0.231 4.089 4.320 0.000 0.000 0.218 515 A C 2.386 179.999 177.584 0.048 0.000 1.181 515 A CA 2.614 54.681 52.037 0.049 0.000 0.627 515 A CB -1.171 17.868 19.000 0.065 0.000 0.818 515 A HN 0.400 nan 8.150 nan 0.000 0.445 516 T N 0.315 114.890 114.554 0.035 0.000 2.708 516 T HA -0.003 4.347 4.350 0.000 0.000 0.266 516 T C 2.262 176.979 174.700 0.028 0.000 1.037 516 T CA 1.618 63.735 62.100 0.029 0.000 1.146 516 T CB -0.568 68.309 68.868 0.016 0.000 0.865 516 T HN 0.628 nan 8.240 nan 0.000 0.435 517 A N 1.063 123.892 122.820 0.015 0.000 1.892 517 A HA -0.116 4.204 4.320 0.000 0.000 0.218 517 A C 2.606 180.201 177.584 0.018 0.000 1.188 517 A CA 1.736 53.777 52.037 0.007 0.000 0.631 517 A CB -1.171 17.817 19.000 -0.020 0.000 0.822 517 A HN 0.357 nan 8.150 nan 0.000 0.447 518 V N -0.274 119.654 119.914 0.022 0.000 2.307 518 V HA -0.236 3.884 4.120 0.000 0.000 0.245 518 V C 2.429 178.552 176.094 0.047 0.000 1.045 518 V CA 2.019 64.337 62.300 0.030 0.000 1.024 518 V CB -0.584 31.256 31.823 0.029 0.000 0.651 518 V HN 0.570 nan 8.190 nan 0.000 0.449 519 I N -0.267 120.340 120.570 0.063 0.000 2.163 519 I HA -0.239 3.931 4.170 0.000 0.000 0.240 519 I C 2.764 178.923 176.117 0.071 0.000 1.081 519 I CA 1.730 63.082 61.300 0.087 0.000 1.353 519 I CB -0.450 37.622 38.000 0.120 0.000 1.054 519 I HN 0.322 nan 8.210 nan 0.000 0.407 520 S N 0.610 116.344 115.700 0.057 0.000 2.378 520 S HA -0.329 4.141 4.470 0.000 0.000 0.229 520 S C 2.215 176.843 174.600 0.046 0.000 1.052 520 S CA 1.981 60.211 58.200 0.049 0.000 1.084 520 S CB -0.372 62.854 63.200 0.044 0.000 0.950 520 S HN 0.498 nan 8.310 nan 0.000 0.440 521 A N 0.952 123.796 122.820 0.041 0.000 1.902 521 A HA 0.007 4.327 4.320 0.000 0.000 0.217 521 A C 2.175 179.784 177.584 0.040 0.000 1.181 521 A CA 1.625 53.685 52.037 0.038 0.000 0.623 521 A CB -0.755 18.267 19.000 0.037 0.000 0.818 521 A HN 0.658 nan 8.150 nan 0.000 0.443 522 I N -0.512 120.085 120.570 0.045 0.000 2.315 522 I HA -0.152 4.018 4.170 0.000 0.000 0.248 522 I C 1.905 178.049 176.117 0.045 0.000 1.117 522 I CA 1.046 62.373 61.300 0.045 0.000 1.404 522 I CB -0.230 37.799 38.000 0.049 0.000 1.071 522 I HN 0.250 nan 8.210 nan 0.000 0.419 523 E N 0.774 121.005 120.200 0.052 0.000 2.478 523 E HA 0.051 4.401 4.350 0.000 0.000 0.194 523 E C 1.437 178.059 176.600 0.037 0.000 1.045 523 E CA 0.652 57.082 56.400 0.050 0.000 0.868 523 E CB 0.108 29.846 29.700 0.063 0.000 0.885 523 E HN 0.504 nan 8.360 nan 0.000 0.505 524 G N 2.096 110.916 108.800 0.034 0.000 2.249 524 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 524 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 524 G C 0.174 175.090 174.900 0.026 0.000 1.036 524 G CA 0.356 45.472 45.100 0.027 0.000 0.824 524 G HN 0.255 nan 8.290 nan 0.000 0.504 525 I N 0.658 121.248 120.570 0.034 0.000 2.389 525 I HA 0.320 4.490 4.170 0.000 0.000 0.288 525 I C -2.156 173.991 176.117 0.050 0.000 0.999 525 I CA -2.655 58.662 61.300 0.029 0.000 1.129 525 I CB 2.287 40.303 38.000 0.027 0.000 1.288 525 I HN -0.133 nan 8.210 nan 0.000 0.444 526 P HA 0.192 nan 4.420 nan 0.000 0.274 526 P C -0.829 176.613 177.300 0.237 0.000 1.237 526 P CA -0.283 62.899 63.100 0.135 0.000 0.793 526 P CB 0.882 32.678 31.700 0.160 0.000 0.977 527 V N 1.310 121.352 119.914 0.213 0.000 2.628 527 V HA 0.244 4.364 4.120 0.000 0.000 0.306 527 V C 0.091 176.187 176.094 0.003 0.000 1.045 527 V CA -0.612 61.772 62.300 0.139 0.000 0.905 527 V CB 1.740 33.593 31.823 0.049 0.000 0.997 527 V HN 0.483 nan 8.190 nan 0.000 0.436 528 D N 2.867 123.157 120.400 -0.183 0.000 2.371 528 D HA 0.089 4.729 4.640 0.000 0.000 0.256 528 D C 0.832 176.954 176.300 -0.296 0.000 1.193 528 D CA 0.083 53.712 54.000 -0.618 0.000 0.881 528 D CB 1.438 42.016 40.800 -0.371 0.000 1.143 528 D HN 0.459 nan 8.370 nan 0.000 0.473 529 Q N 1.712 121.344 119.800 -0.279 0.000 2.432 529 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 529 Q C 1.674 177.622 176.000 -0.088 0.000 0.945 529 Q CA 0.309 56.042 55.803 -0.116 0.000 0.924 529 Q CB 0.030 28.735 28.738 -0.056 0.000 1.016 529 Q HN 0.555 nan 8.270 nan 0.000 0.503 530 S N -0.946 114.678 115.700 -0.126 0.000 2.527 530 S HA 0.057 4.527 4.470 0.000 0.000 0.222 530 S C 0.838 175.394 174.600 -0.073 0.000 0.985 530 S CA -0.252 57.899 58.200 -0.082 0.000 0.921 530 S CB 0.151 63.299 63.200 -0.086 0.000 0.772 530 S HN -0.006 nan 8.310 nan 0.000 0.529 531 V N 2.482 122.347 119.914 -0.083 0.000 2.328 531 V HA 0.726 4.846 4.120 0.000 0.000 0.278 531 V C 0.513 176.568 176.094 -0.065 0.000 1.021 531 V CA -0.778 61.483 62.300 -0.066 0.000 0.838 531 V CB 0.339 32.131 31.823 -0.050 0.000 0.999 531 V HN 0.539 nan 8.190 nan 0.000 0.447 532 A N 7.038 129.814 122.820 -0.073 0.000 2.351 532 A HA 0.888 5.209 4.320 0.000 0.000 0.257 532 A C -0.109 177.440 177.584 -0.059 0.000 1.087 532 A CA -0.273 51.718 52.037 -0.077 0.000 0.798 532 A CB 0.551 19.489 19.000 -0.103 0.000 1.033 532 A HN 1.100 nan 8.150 nan 0.000 0.488 533 M N 0.339 119.911 119.600 -0.047 0.000 2.520 533 M HA 0.765 5.245 4.480 0.000 0.000 0.283 533 M C -0.815 175.470 176.300 -0.025 0.000 1.237 533 M CA -0.365 54.913 55.300 -0.036 0.000 0.885 533 M CB 2.139 34.724 32.600 -0.026 0.000 1.727 533 M HN 0.599 nan 8.290 nan 0.000 0.468 534 T N 0.420 114.960 114.554 -0.022 0.000 2.894 534 T HA 0.914 5.264 4.350 0.000 0.000 0.309 534 T C -0.917 173.777 174.700 -0.010 0.000 1.208 534 T CA 0.380 62.472 62.100 -0.013 0.000 1.016 534 T CB 1.978 70.835 68.868 -0.019 0.000 1.192 534 T HN 1.667 nan 8.240 nan 0.000 0.491 535 G N 1.788 110.588 108.800 -0.001 0.000 2.306 535 G HA2 0.388 4.349 3.960 0.000 0.000 0.340 535 G HA3 0.388 4.349 3.960 0.000 0.000 0.340 535 G C -1.222 173.686 174.900 0.014 0.000 1.630 535 G CA -0.423 44.679 45.100 0.004 0.000 0.937 535 G HN 0.858 nan 8.290 nan 0.000 0.693 536 S N -0.053 115.656 115.700 0.015 0.000 2.537 536 S HA 0.740 5.210 4.470 0.000 0.000 0.301 536 S C -0.487 174.129 174.600 0.027 0.000 1.092 536 S CA -0.764 57.449 58.200 0.022 0.000 1.048 536 S CB 2.039 65.250 63.200 0.019 0.000 1.053 536 S HN 1.162 nan 8.310 nan 0.000 0.501 537 L N 3.021 124.265 121.223 0.035 0.000 2.265 537 L HA 0.511 4.852 4.340 0.000 0.000 0.289 537 L C 0.345 177.241 176.870 0.044 0.000 1.033 537 L CA -0.065 54.801 54.840 0.044 0.000 0.814 537 L CB 1.124 43.215 42.059 0.055 0.000 1.203 537 L HN 0.772 nan 8.230 nan 0.000 0.423 538 S N 3.482 119.208 115.700 0.044 0.000 2.572 538 S HA 0.110 4.580 4.470 0.000 0.000 0.279 538 S C 1.563 176.196 174.600 0.055 0.000 1.341 538 S CA -0.145 58.081 58.200 0.043 0.000 1.043 538 S CB 0.954 64.178 63.200 0.040 0.000 0.887 538 S HN 0.928 nan 8.310 nan 0.000 0.516 539 V N 1.962 121.904 119.914 0.046 0.000 2.982 539 V HA -0.041 4.080 4.120 0.000 0.000 0.265 539 V C 1.507 177.638 176.094 0.061 0.000 1.122 539 V CA 1.685 64.014 62.300 0.049 0.000 1.143 539 V CB -1.095 30.748 31.823 0.033 0.000 0.726 539 V HN 0.882 nan 8.190 nan 0.000 0.507 540 K N 0.615 121.053 120.400 0.064 0.000 2.372 540 K HA 0.450 4.770 4.320 0.000 0.000 0.200 540 K C 1.405 178.067 176.600 0.103 0.000 1.022 540 K CA 0.498 56.831 56.287 0.076 0.000 1.125 540 K CB 0.524 33.057 32.500 0.056 0.000 0.855 540 K HN 0.698 nan 8.250 nan 0.000 0.524 541 G N 1.553 110.419 108.800 0.110 0.000 2.157 541 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 541 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 541 G C -0.249 174.702 174.900 0.084 0.000 0.979 541 G CA -0.239 44.938 45.100 0.129 0.000 0.650 541 G HN 0.234 nan 8.290 nan 0.000 0.529 542 E N 0.056 120.294 120.200 0.064 0.000 2.373 542 E HA 0.367 4.718 4.350 0.000 0.000 0.267 542 E C 0.415 177.036 176.600 0.035 0.000 1.032 542 E CA -0.181 56.245 56.400 0.043 0.000 0.889 542 E CB 1.795 31.517 29.700 0.037 0.000 0.984 542 E HN 0.198 nan 8.360 nan 0.000 0.425 543 V N 4.973 124.901 119.914 0.024 0.000 2.348 543 V HA 0.217 4.337 4.120 0.000 0.000 0.270 543 V C 0.411 176.513 176.094 0.012 0.000 1.037 543 V CA -0.376 61.935 62.300 0.017 0.000 0.872 543 V CB 0.186 32.014 31.823 0.008 0.000 1.002 543 V HN 0.384 nan 8.190 nan 0.000 0.464 544 L N 7.276 128.507 121.223 0.013 0.000 2.360 544 L HA 0.565 4.905 4.340 0.000 0.000 0.271 544 L C -2.124 174.749 176.870 0.005 0.000 1.057 544 L CA -2.061 52.785 54.840 0.010 0.000 0.803 544 L CB 1.721 43.787 42.059 0.013 0.000 1.207 544 L HN 0.361 nan 8.230 nan 0.000 0.445 545 P HA 0.136 nan 4.420 nan 0.000 0.272 545 P C -0.912 176.386 177.300 -0.003 0.000 1.223 545 P CA -0.123 62.975 63.100 -0.003 0.000 0.784 545 P CB 1.089 32.787 31.700 -0.004 0.000 0.923 546 V N -1.488 118.422 119.914 -0.007 0.000 3.141 546 V HA 0.924 5.044 4.120 0.000 0.000 0.312 546 V C 0.143 176.229 176.094 -0.012 0.000 1.157 546 V CA -0.979 61.316 62.300 -0.008 0.000 1.041 546 V CB 1.486 33.305 31.823 -0.007 0.000 1.071 546 V HN 0.671 nan 8.190 nan 0.000 0.441 547 G N -0.630 108.161 108.800 -0.015 0.000 2.502 547 G HA2 0.587 4.547 3.960 0.000 0.000 0.305 547 G HA3 0.587 4.547 3.960 0.000 0.000 0.305 547 G C 0.888 175.775 174.900 -0.022 0.000 1.190 547 G CA -0.240 44.849 45.100 -0.018 0.000 0.933 547 G HN 2.442 nan 8.290 nan 0.000 0.503 548 G N -1.422 107.363 108.800 -0.024 0.000 2.160 548 G HA2 -0.216 3.745 3.960 0.000 0.000 0.251 548 G HA3 -0.216 3.745 3.960 0.000 0.000 0.251 548 G C 1.194 176.079 174.900 -0.025 0.000 1.008 548 G CA 0.868 45.952 45.100 -0.027 0.000 0.724 548 G HN 1.479 nan 8.290 nan 0.000 0.514 549 V N -0.008 119.892 119.914 -0.022 0.000 2.332 549 V HA -0.174 3.947 4.120 0.000 0.000 0.248 549 V C 2.701 178.782 176.094 -0.020 0.000 1.055 549 V CA 3.488 65.775 62.300 -0.022 0.000 1.038 549 V CB -0.429 31.382 31.823 -0.020 0.000 0.651 549 V HN 0.545 nan 8.190 nan 0.000 0.450 550 T N -0.740 113.802 114.554 -0.020 0.000 2.896 550 T HA -0.133 4.218 4.350 0.000 0.000 0.263 550 T C 1.801 176.492 174.700 -0.015 0.000 1.050 550 T CA 1.494 63.583 62.100 -0.017 0.000 1.140 550 T CB -0.134 68.721 68.868 -0.023 0.000 0.877 550 T HN 0.590 nan 8.240 nan 0.000 0.457 551 Q N 0.851 120.640 119.800 -0.020 0.000 2.061 551 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 551 Q C 2.382 178.370 176.000 -0.019 0.000 0.984 551 Q CA 1.406 57.197 55.803 -0.019 0.000 0.846 551 Q CB -0.099 28.623 28.738 -0.026 0.000 0.902 551 Q HN 0.460 nan 8.270 nan 0.000 0.421 552 K N 0.326 120.711 120.400 -0.025 0.000 2.026 552 K HA -0.111 4.209 4.320 0.000 0.000 0.208 552 K C 2.079 178.660 176.600 -0.031 0.000 1.048 552 K CA 1.146 57.414 56.287 -0.032 0.000 0.929 552 K CB -0.133 32.347 32.500 -0.034 0.000 0.713 552 K HN 0.206 nan 8.250 nan 0.000 0.439 553 I N 1.072 121.629 120.570 -0.021 0.000 2.208 553 I HA -0.247 3.924 4.170 0.000 0.000 0.245 553 I C 2.405 178.526 176.117 0.006 0.000 1.097 553 I CA 1.131 62.422 61.300 -0.014 0.000 1.363 553 I CB -0.266 37.732 38.000 -0.003 0.000 1.051 553 I HN 0.159 nan 8.210 nan 0.000 0.413 554 E N 1.288 121.502 120.200 0.023 0.000 2.110 554 E HA -0.173 4.177 4.350 0.000 0.000 0.193 554 E C 2.123 178.741 176.600 0.031 0.000 0.988 554 E CA 1.518 57.951 56.400 0.055 0.000 0.804 554 E CB -0.197 29.528 29.700 0.042 0.000 0.745 554 E HN 0.448 nan 8.360 nan 0.000 0.458 555 A N 0.296 123.117 122.820 0.001 0.000 1.969 555 A HA 0.031 4.351 4.320 0.000 0.000 0.218 555 A C 2.344 179.899 177.584 -0.048 0.000 1.169 555 A CA 1.686 53.715 52.037 -0.013 0.000 0.635 555 A CB -0.602 18.379 19.000 -0.032 0.000 0.810 555 A HN 0.302 nan 8.150 nan 0.000 0.445 556 A N 0.206 122.989 122.820 -0.061 0.000 1.898 556 A HA -0.047 4.273 4.320 0.000 0.000 0.216 556 A C 2.085 179.639 177.584 -0.050 0.000 1.181 556 A CA 1.416 53.401 52.037 -0.086 0.000 0.620 556 A CB -0.570 18.380 19.000 -0.084 0.000 0.819 556 A HN 0.486 nan 8.150 nan 0.000 0.442 557 I N -0.647 119.909 120.570 -0.023 0.000 2.127 557 I HA -0.300 3.870 4.170 0.000 0.000 0.241 557 I C 2.821 178.928 176.117 -0.016 0.000 1.075 557 I CA 1.403 62.685 61.300 -0.029 0.000 1.334 557 I CB -0.466 37.510 38.000 -0.039 0.000 1.040 557 I HN 0.351 nan 8.210 nan 0.000 0.405 558 Q N 0.672 120.480 119.800 0.013 0.000 2.061 558 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 558 Q C 2.444 178.485 176.000 0.068 0.000 0.984 558 Q CA 1.922 57.748 55.803 0.038 0.000 0.846 558 Q CB -0.449 28.323 28.738 0.057 0.000 0.902 558 Q HN 0.592 nan 8.270 nan 0.000 0.421 559 A N -0.020 122.842 122.820 0.070 0.000 2.076 559 A HA -0.031 4.289 4.320 0.000 0.000 0.220 559 A C 1.595 179.262 177.584 0.138 0.000 1.160 559 A CA 1.596 53.727 52.037 0.156 0.000 0.653 559 A CB -0.695 18.236 19.000 -0.114 0.000 0.801 559 A HN 0.550 nan 8.150 nan 0.000 0.455 560 G N -1.795 107.036 108.800 0.051 0.000 2.147 560 G HA2 -0.222 3.739 3.960 0.000 0.000 0.244 560 G HA3 -0.222 3.739 3.960 0.000 0.000 0.244 560 G C 0.059 174.974 174.900 0.025 0.000 1.005 560 G CA 0.246 45.367 45.100 0.036 0.000 0.713 560 G HN 0.522 nan 8.290 nan 0.000 0.515 561 L N -0.644 120.578 121.223 -0.003 0.000 2.467 561 L HA 0.318 4.659 4.340 0.000 0.000 0.270 561 L C 1.757 178.607 176.870 -0.033 0.000 1.205 561 L CA -0.201 54.621 54.840 -0.029 0.000 0.828 561 L CB 0.402 42.419 42.059 -0.071 0.000 1.101 561 L HN -0.064 nan 8.230 nan 0.000 0.479 562 K N 1.137 121.516 120.400 -0.036 0.000 2.335 562 K HA 0.234 4.554 4.320 0.000 0.000 0.195 562 K C -0.017 176.561 176.600 -0.036 0.000 1.058 562 K CA 0.675 56.943 56.287 -0.031 0.000 0.988 562 K CB 0.589 33.074 32.500 -0.026 0.000 0.880 562 K HN 0.530 nan 8.250 nan 0.000 0.513 563 K N 0.088 120.461 120.400 -0.045 0.000 2.480 563 K HA 0.452 4.772 4.320 0.000 0.000 0.258 563 K C -1.504 175.059 176.600 -0.061 0.000 0.990 563 K CA -0.747 55.509 56.287 -0.051 0.000 0.857 563 K CB 3.113 35.582 32.500 -0.052 0.000 1.384 563 K HN -0.223 nan 8.250 nan 0.000 0.446 564 V N 3.043 122.916 119.914 -0.067 0.000 2.612 564 V HA 0.456 4.576 4.120 0.000 0.000 0.301 564 V C -1.359 174.685 176.094 -0.083 0.000 1.059 564 V CA -0.649 61.610 62.300 -0.068 0.000 0.886 564 V CB 1.222 33.012 31.823 -0.056 0.000 1.007 564 V HN 0.630 nan 8.190 nan 0.000 0.426 565 I N 7.985 128.503 120.570 -0.085 0.000 2.365 565 I HA 0.497 4.667 4.170 0.000 0.000 0.291 565 I C 0.091 176.167 176.117 -0.068 0.000 1.004 565 I CA -0.263 60.977 61.300 -0.101 0.000 1.311 565 I CB 1.265 39.211 38.000 -0.091 0.000 1.401 565 I HN 0.662 nan 8.210 nan 0.000 0.491 566 I N 4.427 124.958 120.570 -0.064 0.000 3.145 566 I HA 0.653 4.823 4.170 0.000 0.000 0.313 566 I C -2.816 173.279 176.117 -0.036 0.000 1.122 566 I CA -3.009 58.265 61.300 -0.043 0.000 0.987 566 I CB 1.799 39.777 38.000 -0.037 0.000 1.236 566 I HN 0.172 nan 8.210 nan 0.000 0.453 567 P HA 0.041 nan 4.420 nan 0.000 0.264 567 P C 0.244 177.534 177.300 -0.017 0.000 1.193 567 P CA -0.145 62.946 63.100 -0.016 0.000 0.763 567 P CB 0.718 32.412 31.700 -0.010 0.000 0.810 568 K N 3.610 124.001 120.400 -0.015 0.000 2.077 568 K HA -0.273 4.047 4.320 0.000 0.000 0.213 568 K C 0.685 177.279 176.600 -0.009 0.000 1.051 568 K CA 1.941 58.221 56.287 -0.012 0.000 0.929 568 K CB -0.317 32.180 32.500 -0.006 0.000 0.715 568 K HN 0.378 nan 8.250 nan 0.000 0.451 569 D N 0.309 120.705 120.400 -0.007 0.000 2.378 569 D HA -0.079 4.562 4.640 0.000 0.000 0.222 569 D C 0.523 176.818 176.300 -0.008 0.000 0.980 569 D CA 0.845 54.841 54.000 -0.006 0.000 0.907 569 D CB -0.206 40.592 40.800 -0.003 0.000 0.899 569 D HN 0.426 nan 8.370 nan 0.000 0.527 570 N N -0.172 118.521 118.700 -0.011 0.000 2.230 570 N HA 0.051 4.791 4.740 0.000 0.000 0.202 570 N C 1.424 176.926 175.510 -0.015 0.000 1.119 570 N CA -0.332 52.710 53.050 -0.013 0.000 0.851 570 N CB 0.673 39.151 38.487 -0.015 0.000 0.990 570 N HN -0.056 nan 8.380 nan 0.000 0.497 571 I N 2.127 122.688 120.570 -0.014 0.000 2.185 571 I HA -0.273 3.897 4.170 0.000 0.000 0.246 571 I C 1.308 177.417 176.117 -0.013 0.000 1.088 571 I CA 1.675 62.967 61.300 -0.015 0.000 1.347 571 I CB -0.793 37.199 38.000 -0.014 0.000 1.041 571 I HN 0.320 nan 8.210 nan 0.000 0.415 572 D N -0.684 119.709 120.400 -0.011 0.000 2.363 572 D HA -0.117 4.523 4.640 0.000 0.000 0.220 572 D C 1.074 177.367 176.300 -0.012 0.000 0.994 572 D CA 0.435 54.428 54.000 -0.011 0.000 0.890 572 D CB -0.525 40.270 40.800 -0.009 0.000 0.906 572 D HN 0.292 nan 8.370 nan 0.000 0.530 573 D N 0.092 120.484 120.400 -0.013 0.000 2.340 573 D HA 0.059 4.699 4.640 0.000 0.000 0.217 573 D C -0.124 176.167 176.300 -0.016 0.000 1.081 573 D CA -0.017 53.974 54.000 -0.015 0.000 0.842 573 D CB 0.972 41.763 40.800 -0.015 0.000 0.934 573 D HN 0.078 nan 8.370 nan 0.000 0.511 574 V N 2.111 122.016 119.914 -0.015 0.000 2.304 574 V HA 0.196 4.316 4.120 0.000 0.000 0.269 574 V C 0.340 176.425 176.094 -0.014 0.000 1.036 574 V CA -0.317 61.974 62.300 -0.014 0.000 0.840 574 V CB 1.213 33.028 31.823 -0.014 0.000 1.036 574 V HN 0.015 nan 8.190 nan 0.000 0.466 575 L N 7.107 128.319 121.223 -0.018 0.000 2.589 575 L HA 0.455 4.796 4.340 0.000 0.000 0.244 575 L C -0.412 176.442 176.870 -0.028 0.000 1.159 575 L CA -0.025 54.801 54.840 -0.023 0.000 1.074 575 L CB 0.193 42.235 42.059 -0.029 0.000 1.391 575 L HN 0.430 nan 8.230 nan 0.000 0.423 576 L N 1.202 122.417 121.223 -0.013 0.000 2.312 576 L HA 0.286 4.626 4.340 0.000 0.000 0.281 576 L C -0.045 176.820 176.870 -0.009 0.000 1.070 576 L CA -0.618 54.219 54.840 -0.004 0.000 0.805 576 L CB 1.198 43.286 42.059 0.049 0.000 1.174 576 L HN 0.379 nan 8.230 nan 0.000 0.434 577 D N 1.847 122.217 120.400 -0.050 0.000 3.133 577 D HA 0.424 5.064 4.640 0.000 0.000 0.288 577 D C 0.777 177.064 176.300 -0.022 0.000 1.346 577 D CA -0.442 53.513 54.000 -0.076 0.000 0.934 577 D CB 0.497 41.201 40.800 -0.159 0.000 1.042 577 D HN 0.610 nan 8.370 nan 0.000 0.506 578 A N 1.092 123.930 122.820 0.031 0.000 3.396 578 A HA -0.247 4.074 4.320 0.000 0.000 1.024 578 A C 1.666 179.341 177.584 0.151 0.000 1.981 578 A CA 1.447 53.530 52.037 0.077 0.000 3.427 578 A CB -0.672 18.354 19.000 0.043 0.000 1.715 578 A HN 0.479 nan 8.150 nan 0.000 1.039 579 E N -2.827 117.437 120.200 0.107 0.000 5.361 579 E HA -0.354 3.997 4.350 0.000 0.000 0.166 579 E C 1.069 177.713 176.600 0.074 0.000 1.327 579 E CA 3.003 59.458 56.400 0.092 0.000 1.977 579 E CB -1.675 28.091 29.700 0.110 0.000 1.900 579 E HN 0.878 nan 8.360 nan 0.000 0.313 580 H N 0.329 119.396 119.070 -0.006 0.000 2.387 580 H HA 0.013 4.569 4.556 0.000 0.000 0.299 580 H C 2.018 177.340 175.328 -0.010 0.000 1.099 580 H CA 1.654 57.697 56.048 -0.008 0.000 1.315 580 H CB -0.120 29.636 29.762 -0.009 0.000 1.380 580 H HN 0.422 nan 8.280 nan 0.000 0.513 581 E N -0.581 119.672 120.200 0.090 0.000 2.118 581 E HA -0.138 4.212 4.350 0.000 0.000 0.195 581 E C 2.401 179.008 176.600 0.011 0.000 0.992 581 E CA 0.948 57.371 56.400 0.038 0.000 0.804 581 E CB -0.241 29.477 29.700 0.029 0.000 0.741 581 E HN 0.589 nan 8.360 nan 0.000 0.458 582 G N 0.925 109.728 108.800 0.005 0.000 2.534 582 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 582 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 582 G C 1.394 176.279 174.900 -0.026 0.000 1.128 582 G CA 0.214 45.308 45.100 -0.009 0.000 0.784 582 G HN 0.057 nan 8.290 nan 0.000 0.542 583 K N -0.791 119.582 120.400 -0.044 0.000 2.323 583 K HA 0.329 4.649 4.320 0.000 0.000 0.197 583 K C 0.193 176.763 176.600 -0.051 0.000 1.043 583 K CA -0.009 56.236 56.287 -0.070 0.000 0.997 583 K CB 0.950 33.366 32.500 -0.140 0.000 0.807 583 K HN 0.332 nan 8.250 nan 0.000 0.497 584 I N 0.687 121.235 120.570 -0.036 0.000 2.769 584 I HA 0.121 4.291 4.170 0.000 0.000 0.298 584 I C -1.295 174.807 176.117 -0.026 0.000 1.128 584 I CA -0.831 60.450 61.300 -0.031 0.000 1.031 584 I CB 2.956 40.938 38.000 -0.030 0.000 1.235 584 I HN -0.103 nan 8.210 nan 0.000 0.423 585 E N 4.974 125.155 120.200 -0.031 0.000 2.174 585 E HA 0.429 4.779 4.350 0.000 0.000 0.282 585 E C -1.547 175.025 176.600 -0.047 0.000 0.992 585 E CA -0.611 55.768 56.400 -0.034 0.000 0.803 585 E CB 1.636 31.315 29.700 -0.034 0.000 1.090 585 E HN 0.347 nan 8.360 nan 0.000 0.396 586 V N 6.755 126.642 119.914 -0.046 0.000 2.370 586 V HA 0.316 4.436 4.120 0.000 0.000 0.279 586 V C 0.000 176.047 176.094 -0.079 0.000 1.029 586 V CA -0.437 61.830 62.300 -0.055 0.000 0.870 586 V CB 1.035 32.837 31.823 -0.036 0.000 0.984 586 V HN 0.589 nan 8.190 nan 0.000 0.451 587 I N 8.211 128.709 120.570 -0.120 0.000 2.390 587 I HA 0.386 4.556 4.170 0.000 0.000 0.283 587 I C -2.454 173.568 176.117 -0.157 0.000 1.016 587 I CA -1.757 59.429 61.300 -0.190 0.000 1.151 587 I CB 2.297 40.079 38.000 -0.364 0.000 1.293 587 I HN 0.425 nan 8.210 nan 0.000 0.458 588 P HA 0.358 nan 4.420 nan 0.000 0.294 588 P C -0.894 176.373 177.300 -0.055 0.000 1.294 588 P CA -0.338 62.723 63.100 -0.065 0.000 0.827 588 P CB 2.260 33.935 31.700 -0.041 0.000 0.992 589 V N 0.039 119.931 119.914 -0.037 0.000 3.040 589 V HA 0.664 4.784 4.120 0.000 0.000 0.312 589 V C 0.772 176.864 176.094 -0.004 0.000 1.115 589 V CA -0.638 61.654 62.300 -0.013 0.000 0.998 589 V CB 1.536 33.353 31.823 -0.009 0.000 1.042 589 V HN 0.583 nan 8.190 nan 0.000 0.433 590 S N 0.633 116.337 115.700 0.005 0.000 2.603 590 S HA 0.509 4.979 4.470 0.000 0.000 0.232 590 S C 0.379 174.987 174.600 0.012 0.000 1.016 590 S CA -0.471 57.733 58.200 0.008 0.000 0.976 590 S CB 0.028 63.234 63.200 0.009 0.000 0.921 590 S HN 0.828 nan 8.310 nan 0.000 0.516 591 R N -0.262 120.243 120.500 0.008 0.000 2.626 591 R HA 0.470 4.810 4.340 0.000 0.000 0.274 591 R C 0.159 176.448 176.300 -0.018 0.000 1.031 591 R CA -0.696 55.407 56.100 0.006 0.000 0.898 591 R CB 1.001 31.304 30.300 0.004 0.000 1.222 591 R HN 0.044 nan 8.270 nan 0.000 0.455 592 I N 2.866 123.429 120.570 -0.012 0.000 2.113 592 I HA -0.440 3.730 4.170 0.000 0.000 0.242 592 I C 1.874 177.859 176.117 -0.220 0.000 1.057 592 I CA 2.056 63.326 61.300 -0.050 0.000 1.314 592 I CB -0.235 37.797 38.000 0.054 0.000 1.022 592 I HN 0.764 nan 8.210 nan 0.000 0.408 593 N N 0.450 118.930 118.700 -0.365 0.000 2.061 593 N HA -0.274 4.466 4.740 0.000 0.000 0.193 593 N C 1.668 176.968 175.510 -0.350 0.000 1.030 593 N CA 2.193 54.853 53.050 -0.650 0.000 0.856 593 N CB -0.946 37.222 38.487 -0.532 0.000 1.023 593 N HN 0.582 nan 8.380 nan 0.000 0.424 594 E N 0.665 120.763 120.200 -0.169 0.000 2.077 594 E HA -0.075 4.275 4.350 0.000 0.000 0.193 594 E C 2.257 178.897 176.600 0.066 0.000 0.989 594 E CA 1.019 57.389 56.400 -0.049 0.000 0.800 594 E CB -0.035 29.686 29.700 0.036 0.000 0.746 594 E HN 0.161 nan 8.360 nan 0.000 0.452 595 V N 1.697 121.618 119.914 0.012 0.000 2.282 595 V HA -0.299 3.821 4.120 0.000 0.000 0.249 595 V C 2.340 178.425 176.094 -0.015 0.000 1.057 595 V CA 1.705 64.016 62.300 0.018 0.000 1.032 595 V CB -0.584 31.230 31.823 -0.015 0.000 0.645 595 V HN 0.265 nan 8.190 nan 0.000 0.447 596 L N -0.555 120.596 121.223 -0.120 0.000 2.056 596 L HA -0.178 4.162 4.340 0.000 0.000 0.207 596 L C 2.588 179.386 176.870 -0.120 0.000 1.078 596 L CA 1.704 56.461 54.840 -0.138 0.000 0.749 596 L CB -0.633 41.263 42.059 -0.271 0.000 0.901 596 L HN 0.352 nan 8.230 nan 0.000 0.433 597 E N -0.197 119.895 120.200 -0.180 0.000 2.097 597 E HA -0.276 4.074 4.350 0.000 0.000 0.196 597 E C 1.905 178.391 176.600 -0.189 0.000 1.000 597 E CA 1.693 57.966 56.400 -0.212 0.000 0.804 597 E CB 0.005 29.523 29.700 -0.302 0.000 0.740 597 E HN 0.558 nan 8.360 nan 0.000 0.454 598 H N -2.067 116.973 119.070 -0.050 0.000 2.548 598 H HA 0.008 4.564 4.556 0.000 0.000 0.268 598 H C 1.549 176.875 175.328 -0.004 0.000 0.975 598 H CA 0.926 56.959 56.048 -0.025 0.000 1.195 598 H CB 0.711 30.453 29.762 -0.033 0.000 1.397 598 H HN 0.158 nan 8.280 nan 0.000 0.572 599 V N -3.159 116.807 119.914 0.087 0.000 3.473 599 V HA 0.219 4.339 4.120 0.000 0.000 0.253 599 V C 0.585 176.760 176.094 0.136 0.000 1.340 599 V CA -0.245 62.105 62.300 0.083 0.000 1.103 599 V CB 0.154 32.002 31.823 0.042 0.000 0.881 599 V HN 0.016 nan 8.190 nan 0.000 0.451 600 L N 2.516 123.792 121.223 0.090 0.000 2.410 600 L HA 0.279 4.620 4.340 0.000 0.000 0.273 600 L C 0.714 177.655 176.870 0.117 0.000 1.152 600 L CA 0.285 55.182 54.840 0.096 0.000 0.855 600 L CB 0.652 42.723 42.059 0.020 0.000 1.129 600 L HN 0.405 nan 8.230 nan 0.000 0.463 601 E N 2.354 122.617 120.200 0.105 0.000 2.608 601 E HA -0.104 4.246 4.350 0.000 0.000 0.259 601 E C -0.676 175.834 176.600 -0.149 0.000 0.951 601 E CA -0.316 55.962 56.400 -0.204 0.000 0.945 601 E CB 0.496 29.884 29.700 -0.520 0.000 0.916 601 E HN 0.378 nan 8.360 nan 0.000 0.477 602 D N 2.205 122.507 120.400 -0.162 0.000 2.458 602 D HA 0.372 5.012 4.640 0.000 0.000 0.243 602 D C 0.187 176.425 176.300 -0.104 0.000 1.146 602 D CA 0.899 54.839 54.000 -0.101 0.000 0.877 602 D CB 1.286 42.038 40.800 -0.079 0.000 1.176 602 D HN 0.592 nan 8.370 nan 0.000 0.461 603 G N 0.961 109.720 108.800 -0.068 0.000 2.313 603 G HA2 0.011 3.971 3.960 0.000 0.000 0.296 603 G HA3 0.011 3.971 3.960 0.000 0.000 0.296 603 G C 0.394 175.273 174.900 -0.034 0.000 1.356 603 G CA -0.737 44.330 45.100 -0.054 0.000 0.833 603 G HN 0.285 nan 8.290 nan 0.000 0.552 604 K N -0.127 120.257 120.400 -0.026 0.000 2.063 604 K HA -0.104 4.217 4.320 0.000 0.000 0.208 604 K C 2.399 178.996 176.600 -0.005 0.000 1.048 604 K CA 1.476 57.755 56.287 -0.013 0.000 0.928 604 K CB -0.104 32.389 32.500 -0.011 0.000 0.713 604 K HN 0.368 nan 8.250 nan 0.000 0.442 605 K N 1.214 121.611 120.400 -0.006 0.000 2.032 605 K HA -0.204 4.116 4.320 0.000 0.000 0.209 605 K C 2.227 178.835 176.600 0.014 0.000 1.048 605 K CA 1.381 57.672 56.287 0.006 0.000 0.927 605 K CB -0.149 32.353 32.500 0.004 0.000 0.712 605 K HN 0.128 nan 8.250 nan 0.000 0.441 606 K N 1.073 121.472 120.400 -0.001 0.000 2.009 606 K HA -0.188 4.132 4.320 0.000 0.000 0.210 606 K C 1.794 178.393 176.600 -0.000 0.000 1.049 606 K CA 1.780 58.064 56.287 -0.005 0.000 0.929 606 K CB -0.050 32.433 32.500 -0.028 0.000 0.714 606 K HN 0.039 nan 8.250 nan 0.000 0.440 607 N N 0.896 119.593 118.700 -0.006 0.000 2.061 607 N HA -0.173 4.567 4.740 0.000 0.000 0.193 607 N C 1.836 177.359 175.510 0.021 0.000 1.030 607 N CA 1.381 54.430 53.050 -0.002 0.000 0.856 607 N CB -0.308 38.175 38.487 -0.005 0.000 1.023 607 N HN 0.263 nan 8.380 nan 0.000 0.424 608 R N -0.001 120.516 120.500 0.029 0.000 2.081 608 R HA -0.048 4.293 4.340 0.000 0.000 0.235 608 R C 2.076 178.423 176.300 0.078 0.000 1.131 608 R CA 0.720 56.846 56.100 0.045 0.000 0.960 608 R CB -0.393 29.930 30.300 0.040 0.000 0.856 608 R HN 0.146 nan 8.270 nan 0.000 0.436 609 L N 0.298 121.575 121.223 0.091 0.000 2.056 609 L HA -0.119 4.221 4.340 0.000 0.000 0.207 609 L C 1.998 179.003 176.870 0.226 0.000 1.078 609 L CA 1.701 56.639 54.840 0.163 0.000 0.749 609 L CB -0.243 41.900 42.059 0.139 0.000 0.901 609 L HN 0.098 nan 8.230 nan 0.000 0.433 610 M N -0.369 119.292 119.600 0.102 0.000 2.159 610 M HA -0.137 4.343 4.480 0.000 0.000 0.263 610 M C 2.579 178.965 176.300 0.143 0.000 1.063 610 M CA 1.769 57.109 55.300 0.067 0.000 1.110 610 M CB -1.877 30.697 32.600 -0.043 0.000 1.374 610 M HN 0.617 nan 8.290 nan 0.000 0.411 611 S N 0.127 115.892 115.700 0.107 0.000 2.440 611 S HA -0.165 4.305 4.470 0.000 0.000 0.238 611 S C 1.785 176.456 174.600 0.119 0.000 1.010 611 S CA 1.177 59.433 58.200 0.093 0.000 0.972 611 S CB -0.409 62.828 63.200 0.061 0.000 0.774 611 S HN 0.545 nan 8.310 nan 0.000 0.501 612 K N -0.102 120.397 120.400 0.164 0.000 2.305 612 K HA 0.203 4.524 4.320 0.000 0.000 0.199 612 K C -0.366 176.273 176.600 0.066 0.000 1.047 612 K CA 0.107 56.462 56.287 0.114 0.000 0.976 612 K CB -0.117 32.448 32.500 0.108 0.000 0.765 612 K HN 0.401 nan 8.250 nan 0.000 0.474 613 F N 2.608 122.542 119.950 -0.027 0.000 2.487 613 F HA 0.009 4.536 4.527 0.000 0.000 0.364 613 F C 0.490 176.263 175.800 -0.045 0.000 1.126 613 F CA 0.384 58.268 58.000 -0.193 0.000 1.135 613 F CB 0.110 38.903 39.000 -0.344 0.000 1.127 613 F HN -0.027 nan 8.300 nan 0.000 0.559 614 K N 1.578 122.034 120.400 0.093 0.000 1.833 614 K HA 0.583 4.903 4.320 0.000 0.000 0.253 614 K C -1.165 175.487 176.600 0.086 0.000 0.656 614 K CA -1.201 55.138 56.287 0.085 0.000 0.463 614 K CB 1.189 33.731 32.500 0.069 0.000 1.873 614 K HN 0.261 nan 8.250 nan 0.000 0.599 615 E N 0.000 120.237 120.200 0.062 0.000 2.725 615 E HA 0.000 4.350 4.350 0.000 0.000 0.291 615 E CA 0.000 56.429 56.400 0.048 0.000 0.976 615 E CB 0.000 29.722 29.700 0.037 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440