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 1kgj_1_C DATA FIRST_RESID 407 DATA SEQUENCE ESKCPLMVKV LDAVRGSPAV DVAVKVFKKT ADGSWEPFAS GKTAESGELH DATA SEQUENCE GLTTDEKFTE GVYRVELDTK SYWKALGISP FHEYAEVVFT ANDSGHRHYT DATA SEQUENCE IAALLSPYSY STTAVVSNPQ N 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 407 E HA 0.000 nan 4.350 nan 0.000 0.291 407 E C 0.000 176.635 176.600 0.059 0.000 1.382 407 E CA 0.000 56.428 56.400 0.046 0.000 0.976 407 E CB 0.000 29.733 29.700 0.055 0.000 0.812 408 S N 2.923 118.671 115.700 0.080 0.000 2.531 408 S HA 0.235 4.705 4.470 0.000 0.000 0.279 408 S C 0.680 175.284 174.600 0.007 0.000 1.305 408 S CA -0.280 57.946 58.200 0.044 0.000 1.058 408 S CB 0.424 63.645 63.200 0.035 0.000 0.899 408 S HN 0.433 nan 8.310 nan 0.000 0.493 409 K N 2.536 122.888 120.400 -0.080 0.000 2.128 409 K HA 0.094 4.414 4.320 0.000 0.000 0.202 409 K C 0.755 177.133 176.600 -0.370 0.000 1.050 409 K CA 0.400 56.603 56.287 -0.140 0.000 0.966 409 K CB -0.607 31.859 32.500 -0.056 0.000 0.759 409 K HN 0.599 nan 8.250 nan 0.000 0.454 410 C N 2.817 121.956 119.300 -0.268 0.000 2.576 410 C HA 0.142 4.602 4.460 0.000 0.000 0.401 410 C C -1.067 173.696 174.990 -0.379 0.000 1.314 410 C CA -1.500 57.374 59.018 -0.239 0.000 1.855 410 C CB 0.658 28.362 27.740 -0.060 0.000 2.537 410 C HN 0.246 nan 8.230 nan 0.000 0.578 411 P HA -0.111 nan 4.420 nan 0.000 0.214 411 P C -0.249 177.095 177.300 0.074 0.000 1.163 411 P CA 1.164 64.306 63.100 0.070 0.000 0.889 411 P CB 0.138 31.947 31.700 0.182 0.000 0.790 412 L N -1.615 119.510 121.223 -0.164 0.000 2.404 412 L HA 0.526 4.866 4.340 0.000 0.000 0.272 412 L C -1.009 175.769 176.870 -0.153 0.000 0.980 412 L CA -0.433 54.297 54.840 -0.182 0.000 0.836 412 L CB 1.159 42.916 42.059 -0.503 0.000 1.238 412 L HN -0.173 nan 8.230 nan 0.000 0.408 413 M N 5.142 124.673 119.600 -0.115 0.000 2.464 413 M HA 0.642 5.122 4.480 0.000 0.000 0.308 413 M C -1.784 174.423 176.300 -0.155 0.000 1.127 413 M CA -0.679 54.519 55.300 -0.170 0.000 0.913 413 M CB 2.250 34.735 32.600 -0.193 0.000 1.689 413 M HN 0.395 nan 8.290 nan 0.000 0.445 414 V N 4.200 124.002 119.914 -0.186 0.000 2.495 414 V HA 0.541 4.661 4.120 0.000 0.000 0.298 414 V C -0.585 175.412 176.094 -0.161 0.000 1.031 414 V CA -0.778 61.434 62.300 -0.147 0.000 0.871 414 V CB 2.009 33.758 31.823 -0.124 0.000 0.988 414 V HN 0.781 nan 8.190 nan 0.000 0.432 415 K N 3.269 123.595 120.400 -0.122 0.000 2.397 415 K HA 0.801 5.121 4.320 0.000 0.000 0.253 415 K C -1.741 174.801 176.600 -0.098 0.000 0.932 415 K CA -0.467 55.755 56.287 -0.109 0.000 0.795 415 K CB 2.213 34.663 32.500 -0.082 0.000 1.159 415 K HN 0.507 nan 8.250 nan 0.000 0.424 416 V N 5.137 124.983 119.914 -0.114 0.000 2.604 416 V HA 0.543 4.663 4.120 0.000 0.000 0.305 416 V C -0.462 175.555 176.094 -0.127 0.000 1.043 416 V CA -0.954 61.264 62.300 -0.136 0.000 0.888 416 V CB 1.666 33.365 31.823 -0.207 0.000 0.995 416 V HN 0.676 nan 8.190 nan 0.000 0.429 417 L N 2.527 123.693 121.223 -0.095 0.000 2.354 417 L HA 0.641 4.981 4.340 0.000 0.000 0.264 417 L C -0.820 176.031 176.870 -0.030 0.000 1.008 417 L CA -0.566 54.242 54.840 -0.054 0.000 0.819 417 L CB 2.419 44.475 42.059 -0.005 0.000 1.339 417 L HN 0.600 nan 8.230 nan 0.000 0.420 418 D N 1.076 121.487 120.400 0.019 0.000 2.427 418 D HA 0.329 4.969 4.640 0.000 0.000 0.226 418 D C 0.405 176.809 176.300 0.174 0.000 1.076 418 D CA -0.252 53.824 54.000 0.126 0.000 0.849 418 D CB 2.245 43.131 40.800 0.144 0.000 1.052 418 D HN 0.650 nan 8.370 nan 0.000 0.515 419 A N 3.357 126.310 122.820 0.223 0.000 2.168 419 A HA -0.007 4.313 4.320 0.000 0.000 0.215 419 A C 1.854 179.545 177.584 0.179 0.000 1.152 419 A CA 0.567 52.709 52.037 0.174 0.000 0.716 419 A CB 0.184 19.281 19.000 0.161 0.000 0.794 419 A HN 0.486 nan 8.150 nan 0.000 0.465 420 V N -0.769 119.300 119.914 0.259 0.000 2.374 420 V HA -0.071 4.049 4.120 0.000 0.000 0.241 420 V C 2.389 178.585 176.094 0.170 0.000 1.034 420 V CA 1.805 64.242 62.300 0.227 0.000 1.037 420 V CB -0.497 31.529 31.823 0.339 0.000 0.682 420 V HN 0.452 nan 8.190 nan 0.000 0.463 421 R N 0.332 120.938 120.500 0.176 0.000 2.276 421 R HA 0.283 4.623 4.340 0.000 0.000 0.196 421 R C 1.328 177.682 176.300 0.091 0.000 0.961 421 R CA 0.674 56.845 56.100 0.119 0.000 1.024 421 R CB -0.101 30.264 30.300 0.109 0.000 0.940 421 R HN 0.553 nan 8.270 nan 0.000 0.480 422 G N 1.093 109.951 108.800 0.097 0.000 2.333 422 G HA2 -0.280 3.680 3.960 0.000 0.000 0.296 422 G HA3 -0.280 3.680 3.960 0.000 0.000 0.296 422 G C -0.239 174.695 174.900 0.057 0.000 1.059 422 G CA 0.524 45.666 45.100 0.071 0.000 1.050 422 G HN 0.450 nan 8.290 nan 0.000 0.508 423 S N -1.818 113.918 115.700 0.060 0.000 2.656 423 S HA 0.861 5.331 4.470 0.000 0.000 0.273 423 S C -3.285 171.331 174.600 0.027 0.000 1.168 423 S CA -1.560 56.666 58.200 0.042 0.000 0.817 423 S CB 2.545 65.773 63.200 0.047 0.000 1.146 423 S HN 0.079 nan 8.310 nan 0.000 0.475 424 P HA 0.393 nan 4.420 nan 0.000 0.271 424 P C -1.097 176.181 177.300 -0.038 0.000 1.218 424 P CA -0.088 63.001 63.100 -0.019 0.000 0.780 424 P CB 0.384 32.077 31.700 -0.012 0.000 0.901 425 A N 3.569 126.309 122.820 -0.132 0.000 2.391 425 A HA 0.373 4.693 4.320 0.000 0.000 0.316 425 A C -0.068 177.399 177.584 -0.195 0.000 1.381 425 A CA -0.322 51.534 52.037 -0.303 0.000 0.998 425 A CB -0.476 18.145 19.000 -0.632 0.000 1.147 425 A HN 0.356 nan 8.150 nan 0.000 0.545 426 V N 2.698 122.605 119.914 -0.011 0.000 2.607 426 V HA 0.289 4.409 4.120 0.000 0.000 0.289 426 V C 0.653 176.776 176.094 0.048 0.000 1.053 426 V CA 0.122 62.430 62.300 0.013 0.000 0.996 426 V CB 0.952 32.796 31.823 0.034 0.000 0.995 426 V HN 1.001 nan 8.190 nan 0.000 0.476 427 D N 1.204 121.607 120.400 0.004 0.000 3.076 427 D HA -0.147 4.493 4.640 0.000 0.000 0.218 427 D C -0.065 176.238 176.300 0.005 0.000 1.156 427 D CA 0.819 54.825 54.000 0.009 0.000 0.921 427 D CB -0.895 39.920 40.800 0.026 0.000 1.113 427 D HN 0.319 nan 8.370 nan 0.000 0.418 428 V N 0.394 120.279 119.914 -0.049 0.000 2.521 428 V HA 0.459 4.579 4.120 0.000 0.000 0.286 428 V C 1.113 177.166 176.094 -0.068 0.000 1.034 428 V CA 0.124 62.373 62.300 -0.084 0.000 1.045 428 V CB 1.235 32.925 31.823 -0.221 0.000 0.974 428 V HN 0.340 nan 8.190 nan 0.000 0.480 429 A N 5.784 128.577 122.820 -0.044 0.000 2.401 429 A HA 0.627 4.947 4.320 0.000 0.000 0.259 429 A C -0.421 177.123 177.584 -0.066 0.000 1.103 429 A CA -0.262 51.746 52.037 -0.047 0.000 0.789 429 A CB 0.522 19.505 19.000 -0.028 0.000 1.035 429 A HN 0.699 nan 8.150 nan 0.000 0.491 430 V N 4.529 124.395 119.914 -0.081 0.000 2.483 430 V HA 0.393 4.513 4.120 0.000 0.000 0.297 430 V C -0.595 175.421 176.094 -0.130 0.000 1.027 430 V CA -0.852 61.389 62.300 -0.097 0.000 0.855 430 V CB 1.719 33.484 31.823 -0.097 0.000 0.995 430 V HN 0.891 nan 8.190 nan 0.000 0.424 431 K N 3.983 124.278 120.400 -0.174 0.000 2.270 431 K HA 0.775 5.095 4.320 0.000 0.000 0.255 431 K C -1.044 175.289 176.600 -0.444 0.000 0.936 431 K CA -0.669 55.413 56.287 -0.341 0.000 0.809 431 K CB 2.772 35.039 32.500 -0.388 0.000 1.131 431 K HN 0.382 nan 8.250 nan 0.000 0.427 432 V N 3.345 122.970 119.914 -0.482 0.000 2.628 432 V HA 0.580 4.700 4.120 0.000 0.000 0.306 432 V C -0.741 175.092 176.094 -0.434 0.000 1.045 432 V CA -0.822 61.316 62.300 -0.269 0.000 0.905 432 V CB 1.023 32.902 31.823 0.093 0.000 0.997 432 V HN 0.582 nan 8.190 nan 0.000 0.436 433 F N 1.863 121.873 119.950 0.100 0.000 2.588 433 F HA 0.658 5.185 4.527 0.000 0.000 0.314 433 F C -0.060 175.860 175.800 0.201 0.000 1.069 433 F CA -0.835 57.252 58.000 0.145 0.000 0.931 433 F CB 2.171 41.153 39.000 -0.029 0.000 1.260 433 F HN 0.282 nan 8.300 nan 0.000 0.465 434 K N 2.009 122.646 120.400 0.394 0.000 2.324 434 K HA 0.367 4.687 4.320 0.000 0.000 0.253 434 K C -1.005 175.603 176.600 0.012 0.000 0.932 434 K CA -0.836 55.400 56.287 -0.085 0.000 0.799 434 K CB 1.815 34.087 32.500 -0.380 0.000 1.154 434 K HN 0.656 nan 8.250 nan 0.000 0.425 435 K N 1.978 122.122 120.400 -0.427 0.000 2.270 435 K HA 0.136 4.456 4.320 0.000 0.000 0.276 435 K C -0.689 175.645 176.600 -0.444 0.000 1.023 435 K CA -0.054 55.742 56.287 -0.818 0.000 0.955 435 K CB 0.879 32.706 32.500 -1.121 0.000 0.975 435 K HN 0.602 nan 8.250 nan 0.000 0.471 436 T N 1.874 116.210 114.554 -0.363 0.000 2.902 436 T HA 0.209 4.559 4.350 0.000 0.000 0.280 436 T C 1.200 175.767 174.700 -0.221 0.000 0.992 436 T CA -0.411 61.557 62.100 -0.219 0.000 1.015 436 T CB 1.575 70.361 68.868 -0.136 0.000 1.044 436 T HN 0.665 nan 8.240 nan 0.000 0.520 437 A N 1.081 123.808 122.820 -0.154 0.000 2.234 437 A HA -0.064 4.256 4.320 0.000 0.000 0.216 437 A C 1.329 178.837 177.584 -0.126 0.000 1.167 437 A CA 1.239 53.197 52.037 -0.133 0.000 0.698 437 A CB -0.509 18.436 19.000 -0.092 0.000 0.779 437 A HN 0.858 nan 8.150 nan 0.000 0.475 438 D N -3.207 117.112 120.400 -0.134 0.000 2.593 438 D HA 0.343 4.983 4.640 0.000 0.000 0.241 438 D C 1.027 177.240 176.300 -0.146 0.000 1.257 438 D CA 0.538 54.468 54.000 -0.116 0.000 0.828 438 D CB -0.368 40.383 40.800 -0.083 0.000 1.049 438 D HN 0.566 nan 8.370 nan 0.000 0.490 439 G N 0.689 109.360 108.800 -0.214 0.000 2.363 439 G HA2 -0.339 3.621 3.960 0.000 0.000 0.238 439 G HA3 -0.339 3.621 3.960 0.000 0.000 0.238 439 G C 0.551 175.229 174.900 -0.371 0.000 1.062 439 G CA 0.323 45.259 45.100 -0.274 0.000 0.629 439 G HN 0.621 nan 8.290 nan 0.000 0.514 440 S N -0.622 114.924 115.700 -0.256 0.000 2.553 440 S HA 0.223 4.693 4.470 0.000 0.000 0.271 440 S C -0.125 174.300 174.600 -0.292 0.000 1.362 440 S CA 0.828 58.914 58.200 -0.191 0.000 1.010 440 S CB 0.133 63.276 63.200 -0.096 0.000 0.865 440 S HN 0.505 nan 8.310 nan 0.000 0.543 441 W N 2.782 124.019 121.300 -0.104 0.000 2.433 441 W HA 0.295 4.955 4.660 -0.000 0.000 0.288 441 W C -0.183 176.304 176.519 -0.054 0.000 0.986 441 W CA -0.789 56.479 57.345 -0.128 0.000 1.680 441 W CB 0.474 29.772 29.460 -0.269 0.000 1.615 441 W HN 0.732 nan 8.180 nan 0.000 0.416 442 E N 2.902 123.274 120.200 0.287 0.000 2.366 442 E HA 0.294 4.644 4.350 0.000 0.000 0.266 442 E C -2.183 174.705 176.600 0.480 0.000 1.051 442 E CA -1.955 54.617 56.400 0.285 0.000 0.884 442 E CB 1.007 30.812 29.700 0.174 0.000 1.006 442 E HN -0.020 nan 8.360 nan 0.000 0.417 443 P HA -0.042 nan 4.420 nan 0.000 0.271 443 P C -0.919 176.535 177.300 0.257 0.000 1.226 443 P CA -0.034 63.295 63.100 0.381 0.000 0.765 443 P CB 0.535 32.380 31.700 0.242 0.000 0.835 444 F N 3.739 123.695 119.950 0.009 0.000 2.399 444 F HA 0.507 5.034 4.527 -0.000 0.000 0.282 444 F C 0.367 176.161 175.800 -0.011 0.000 1.027 444 F CA 0.731 58.763 58.000 0.052 0.000 1.333 444 F CB 0.376 39.471 39.000 0.159 0.000 1.132 444 F HN 0.477 nan 8.300 nan 0.000 0.590 445 A N -0.523 122.270 122.820 -0.045 0.000 2.597 445 A HA 0.623 4.943 4.320 0.000 0.000 0.292 445 A C -1.127 176.367 177.584 -0.151 0.000 1.057 445 A CA 0.025 51.966 52.037 -0.161 0.000 0.674 445 A CB 0.552 19.434 19.000 -0.196 0.000 1.278 445 A HN 0.478 nan 8.150 nan 0.000 0.416 446 S N -0.512 115.103 115.700 -0.142 0.000 2.596 446 S HA 0.992 5.462 4.470 0.000 0.000 0.270 446 S C -0.187 174.353 174.600 -0.100 0.000 1.155 446 S CA 0.001 58.120 58.200 -0.136 0.000 0.827 446 S CB 1.333 64.445 63.200 -0.146 0.000 1.130 446 S HN 2.714 nan 8.310 nan 0.000 0.467 447 G N 0.458 109.205 108.800 -0.089 0.000 2.340 447 G HA2 0.551 4.511 3.960 0.000 0.000 0.299 447 G HA3 0.551 4.511 3.960 0.000 0.000 0.299 447 G C -2.388 172.473 174.900 -0.065 0.000 1.291 447 G CA -0.931 44.127 45.100 -0.069 0.000 0.841 447 G HN 0.746 nan 8.290 nan 0.000 0.500 448 K N 0.330 120.697 120.400 -0.054 0.000 2.422 448 K HA 0.588 4.908 4.320 0.000 0.000 0.251 448 K C -0.171 176.398 176.600 -0.052 0.000 0.933 448 K CA -0.722 55.534 56.287 -0.052 0.000 0.798 448 K CB 2.169 34.648 32.500 -0.035 0.000 1.238 448 K HN 0.812 nan 8.250 nan 0.000 0.428 449 T N -0.158 114.356 114.554 -0.066 0.000 2.928 449 T HA 0.278 4.628 4.350 0.000 0.000 0.305 449 T C 0.654 175.332 174.700 -0.036 0.000 1.035 449 T CA -0.664 61.396 62.100 -0.067 0.000 1.145 449 T CB 0.954 69.762 68.868 -0.099 0.000 0.963 449 T HN 0.602 nan 8.240 nan 0.000 0.545 450 A N 2.951 125.762 122.820 -0.016 0.000 2.267 450 A HA 0.308 4.628 4.320 0.000 0.000 0.276 450 A C 1.709 179.293 177.584 -0.000 0.000 1.336 450 A CA -0.509 51.530 52.037 0.004 0.000 0.815 450 A CB -0.077 18.943 19.000 0.034 0.000 1.256 450 A HN 0.881 nan 8.150 nan 0.000 0.512 451 E N 0.104 120.308 120.200 0.006 0.000 2.338 451 E HA -0.112 4.238 4.350 0.000 0.000 0.197 451 E C 1.943 178.546 176.600 0.005 0.000 1.007 451 E CA 1.423 57.826 56.400 0.005 0.000 0.849 451 E CB -0.419 29.284 29.700 0.005 0.000 0.774 451 E HN 0.663 nan 8.360 nan 0.000 0.506 452 S N -0.943 114.764 115.700 0.011 0.000 2.593 452 S HA 0.248 4.718 4.470 0.000 0.000 0.217 452 S C 1.674 176.271 174.600 -0.005 0.000 0.966 452 S CA 0.501 58.709 58.200 0.013 0.000 0.914 452 S CB 0.386 63.609 63.200 0.040 0.000 0.776 452 S HN 0.312 nan 8.310 nan 0.000 0.523 453 G N 1.686 110.471 108.800 -0.024 0.000 2.225 453 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 453 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 453 G C -0.141 174.710 174.900 -0.081 0.000 0.988 453 G CA 0.286 45.350 45.100 -0.060 0.000 0.625 453 G HN 0.828 nan 8.290 nan 0.000 0.527 454 E N 0.083 120.243 120.200 -0.066 0.000 2.222 454 E HA 0.730 5.080 4.350 0.000 0.000 0.272 454 E C -0.759 175.734 176.600 -0.177 0.000 0.982 454 E CA -1.205 55.110 56.400 -0.141 0.000 0.842 454 E CB 2.314 31.921 29.700 -0.156 0.000 1.144 454 E HN 0.453 nan 8.360 nan 0.000 0.397 455 L N 2.406 123.456 121.223 -0.287 0.000 2.325 455 L HA 0.351 4.691 4.340 0.000 0.000 0.281 455 L C -1.310 175.339 176.870 -0.369 0.000 1.004 455 L CA -0.507 54.195 54.840 -0.229 0.000 0.823 455 L CB 1.145 43.112 42.059 -0.153 0.000 1.236 455 L HN 0.576 nan 8.230 nan 0.000 0.415 456 H N 3.987 123.021 119.070 -0.061 0.000 2.524 456 H HA 0.599 5.155 4.556 0.000 0.000 0.353 456 H C 0.574 175.861 175.328 -0.068 0.000 1.136 456 H CA -0.107 55.902 56.048 -0.065 0.000 1.193 456 H CB 2.116 31.843 29.762 -0.058 0.000 1.558 456 H HN 0.858 nan 8.280 nan 0.000 0.515 457 G N 2.184 111.009 108.800 0.042 0.000 2.134 457 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 457 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 457 G C 1.047 175.913 174.900 -0.056 0.000 0.993 457 G CA 0.213 45.307 45.100 -0.010 0.000 0.669 457 G HN 0.562 nan 8.290 nan 0.000 0.519 458 L N -0.603 120.574 121.223 -0.076 0.000 1.994 458 L HA 0.195 4.535 4.340 0.000 0.000 0.208 458 L C 1.594 178.394 176.870 -0.116 0.000 1.071 458 L CA 2.225 57.008 54.840 -0.095 0.000 0.745 458 L CB -0.183 41.820 42.059 -0.092 0.000 0.892 458 L HN 0.527 nan 8.230 nan 0.000 0.431 459 T N -2.368 112.129 114.554 -0.095 0.000 2.786 459 T HA 0.333 4.683 4.350 0.000 0.000 0.316 459 T C -0.502 174.199 174.700 0.002 0.000 1.503 459 T CA -0.279 61.787 62.100 -0.057 0.000 1.019 459 T CB 1.374 70.296 68.868 0.091 0.000 1.415 459 T HN 0.224 nan 8.240 nan 0.000 0.496 460 T N 0.298 114.893 114.554 0.069 0.000 2.849 460 T HA 0.440 4.790 4.350 0.000 0.000 0.276 460 T C 0.661 175.498 174.700 0.228 0.000 0.971 460 T CA -0.393 61.770 62.100 0.104 0.000 0.949 460 T CB 0.693 69.609 68.868 0.080 0.000 1.093 460 T HN 0.513 nan 8.240 nan 0.000 0.545 461 D N -0.337 120.191 120.400 0.213 0.000 2.183 461 D HA -0.065 4.575 4.640 0.000 0.000 0.203 461 D C 1.849 178.296 176.300 0.245 0.000 0.969 461 D CA 0.992 55.146 54.000 0.257 0.000 0.842 461 D CB -0.080 40.733 40.800 0.020 0.000 0.957 461 D HN 0.849 nan 8.370 nan 0.000 0.484 462 E N 1.000 121.301 120.200 0.168 0.000 2.110 462 E HA -0.188 4.162 4.350 0.000 0.000 0.193 462 E C 1.948 178.697 176.600 0.248 0.000 0.988 462 E CA 0.940 57.439 56.400 0.165 0.000 0.804 462 E CB 0.155 29.917 29.700 0.104 0.000 0.745 462 E HN 0.063 nan 8.360 nan 0.000 0.458 463 K N -0.296 120.279 120.400 0.292 0.000 2.186 463 K HA -0.041 4.279 4.320 0.000 0.000 0.202 463 K C 0.555 177.537 176.600 0.638 0.000 1.052 463 K CA 0.151 56.659 56.287 0.369 0.000 0.965 463 K CB -0.050 32.593 32.500 0.238 0.000 0.746 463 K HN 0.124 nan 8.250 nan 0.000 0.457 464 F N 3.788 123.999 119.950 0.435 0.000 2.662 464 F HA 0.006 4.533 4.527 -0.000 0.000 0.365 464 F C 0.454 176.409 175.800 0.258 0.000 1.222 464 F CA -0.704 57.509 58.000 0.354 0.000 1.315 464 F CB -0.038 39.142 39.000 0.300 0.000 1.711 464 F HN 0.057 nan 8.300 nan 0.000 0.651 465 T N -0.424 114.297 114.554 0.279 0.000 2.754 465 T HA 0.068 4.418 4.350 0.000 0.000 0.286 465 T C 0.150 174.800 174.700 -0.083 0.000 0.997 465 T CA -0.849 61.305 62.100 0.090 0.000 0.982 465 T CB 1.177 70.122 68.868 0.128 0.000 1.027 465 T HN 0.567 nan 8.240 nan 0.000 0.529 466 E N -0.139 119.996 120.200 -0.109 0.000 2.384 466 E HA 0.470 4.820 4.350 0.000 0.000 0.266 466 E C 0.253 176.797 176.600 -0.093 0.000 1.012 466 E CA 0.021 56.342 56.400 -0.132 0.000 0.901 466 E CB -0.316 29.321 29.700 -0.105 0.000 0.967 466 E HN 1.075 nan 8.360 nan 0.000 0.435 467 G N 1.463 110.206 108.800 -0.095 0.000 2.337 467 G HA2 0.102 4.062 3.960 0.000 0.000 0.298 467 G HA3 0.102 4.062 3.960 0.000 0.000 0.298 467 G C -1.314 173.457 174.900 -0.214 0.000 1.335 467 G CA -0.554 44.428 45.100 -0.197 0.000 0.875 467 G HN 0.475 nan 8.290 nan 0.000 0.579 468 V N 0.401 120.125 119.914 -0.316 0.000 2.546 468 V HA 0.629 4.749 4.120 0.000 0.000 0.284 468 V C -0.527 175.356 176.094 -0.352 0.000 1.050 468 V CA -0.037 62.113 62.300 -0.250 0.000 0.981 468 V CB 0.753 32.461 31.823 -0.191 0.000 0.990 468 V HN 0.603 nan 8.190 nan 0.000 0.474 469 Y N 3.249 123.327 120.300 -0.369 0.000 2.545 469 Y HA 0.715 5.265 4.550 0.000 0.000 0.348 469 Y C 0.207 175.970 175.900 -0.227 0.000 1.002 469 Y CA -1.069 56.848 58.100 -0.305 0.000 1.039 469 Y CB 2.087 40.157 38.460 -0.650 0.000 1.271 469 Y HN 0.662 nan 8.280 nan 0.000 0.467 470 R N 0.749 121.292 120.500 0.072 0.000 2.532 470 R HA 0.782 5.122 4.340 0.000 0.000 0.297 470 R C -2.410 173.924 176.300 0.057 0.000 0.984 470 R CA -0.782 55.301 56.100 -0.028 0.000 0.884 470 R CB 1.383 31.433 30.300 -0.415 0.000 1.182 470 R HN 0.430 nan 8.270 nan 0.000 0.442 471 V N 3.318 123.305 119.914 0.121 0.000 2.348 471 V HA 0.250 4.370 4.120 0.000 0.000 0.270 471 V C 0.005 176.107 176.094 0.012 0.000 1.037 471 V CA -0.381 61.964 62.300 0.076 0.000 0.872 471 V CB 1.116 33.010 31.823 0.119 0.000 1.002 471 V HN 0.794 nan 8.190 nan 0.000 0.464 472 E N 5.418 125.599 120.200 -0.031 0.000 2.133 472 E HA 0.484 4.834 4.350 0.000 0.000 0.274 472 E C -1.407 175.156 176.600 -0.061 0.000 0.930 472 E CA -0.540 55.827 56.400 -0.055 0.000 0.770 472 E CB 1.410 31.079 29.700 -0.052 0.000 1.104 472 E HN 0.589 nan 8.360 nan 0.000 0.403 473 L N 3.927 125.122 121.223 -0.047 0.000 2.298 473 L HA 0.262 4.602 4.340 0.000 0.000 0.284 473 L C 0.054 176.924 176.870 -0.000 0.000 1.013 473 L CA -0.894 53.913 54.840 -0.055 0.000 0.824 473 L CB 1.389 43.387 42.059 -0.102 0.000 1.221 473 L HN 0.425 nan 8.230 nan 0.000 0.418 474 D N 1.971 122.376 120.400 0.008 0.000 2.600 474 D HA -0.016 4.624 4.640 0.000 0.000 0.226 474 D C 1.521 177.865 176.300 0.073 0.000 1.119 474 D CA -0.021 54.019 54.000 0.067 0.000 1.051 474 D CB 0.627 41.456 40.800 0.048 0.000 1.106 474 D HN 0.665 nan 8.370 nan 0.000 0.491 475 T N -0.414 114.194 114.554 0.090 0.000 2.915 475 T HA -0.162 4.188 4.350 0.000 0.000 0.269 475 T C 1.782 176.652 174.700 0.284 0.000 1.071 475 T CA 0.786 62.967 62.100 0.135 0.000 1.132 475 T CB -0.016 68.941 68.868 0.148 0.000 0.878 475 T HN 0.263 nan 8.240 nan 0.000 0.479 476 K N 0.943 121.488 120.400 0.241 0.000 2.026 476 K HA -0.084 4.236 4.320 0.000 0.000 0.208 476 K C 2.637 179.362 176.600 0.207 0.000 1.048 476 K CA 1.509 57.941 56.287 0.242 0.000 0.929 476 K CB -0.378 32.214 32.500 0.152 0.000 0.713 476 K HN 0.327 nan 8.250 nan 0.000 0.439 477 S N 0.011 115.796 115.700 0.141 0.000 2.370 477 S HA -0.192 4.278 4.470 0.000 0.000 0.226 477 S C 1.579 176.221 174.600 0.069 0.000 1.033 477 S CA 1.415 59.671 58.200 0.093 0.000 1.011 477 S CB -0.476 62.764 63.200 0.067 0.000 0.852 477 S HN 0.434 nan 8.310 nan 0.000 0.457 478 Y N 0.665 120.910 120.300 -0.092 0.000 2.081 478 Y HA -0.281 4.269 4.550 0.000 0.000 0.280 478 Y C 1.925 177.660 175.900 -0.276 0.000 1.163 478 Y CA 1.885 59.832 58.100 -0.256 0.000 1.135 478 Y CB -0.415 37.781 38.460 -0.440 0.000 0.970 478 Y HN 0.312 nan 8.280 nan 0.000 0.498 479 W N 0.773 122.102 121.300 0.048 0.000 2.381 479 W HA -0.138 4.522 4.660 0.000 0.000 0.301 479 W C 2.308 178.795 176.519 -0.054 0.000 1.205 479 W CA 0.877 58.205 57.345 -0.030 0.000 1.285 479 W CB -0.171 29.338 29.460 0.082 0.000 1.133 479 W HN -0.149 nan 8.180 nan 0.000 0.521 480 K N 0.381 120.887 120.400 0.177 0.000 2.057 480 K HA -0.114 4.206 4.320 0.000 0.000 0.207 480 K C 2.124 178.742 176.600 0.029 0.000 1.049 480 K CA 1.507 57.854 56.287 0.099 0.000 0.931 480 K CB -1.210 31.337 32.500 0.080 0.000 0.714 480 K HN 0.187 nan 8.250 nan 0.000 0.440 481 A N 1.421 124.223 122.820 -0.030 0.000 2.024 481 A HA -0.107 4.213 4.320 0.000 0.000 0.220 481 A C 2.109 179.642 177.584 -0.084 0.000 1.164 481 A CA 1.168 53.164 52.037 -0.069 0.000 0.643 481 A CB -0.534 18.397 19.000 -0.115 0.000 0.806 481 A HN 0.209 nan 8.150 nan 0.000 0.451 482 L N -1.496 119.665 121.223 -0.103 0.000 2.591 482 L HA 0.178 4.518 4.340 0.000 0.000 0.228 482 L C 1.625 178.511 176.870 0.027 0.000 1.133 482 L CA 0.516 55.317 54.840 -0.064 0.000 0.880 482 L CB -0.262 41.738 42.059 -0.098 0.000 1.033 482 L HN 0.589 nan 8.230 nan 0.000 0.450 483 G N 0.983 109.809 108.800 0.044 0.000 2.136 483 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 483 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 483 G C 0.086 175.036 174.900 0.084 0.000 0.989 483 G CA -0.143 44.990 45.100 0.055 0.000 0.682 483 G HN 0.290 nan 8.290 nan 0.000 0.522 484 I N 0.602 121.253 120.570 0.135 0.000 2.493 484 I HA 0.529 4.699 4.170 0.000 0.000 0.298 484 I C 0.321 176.522 176.117 0.140 0.000 0.998 484 I CA -0.803 60.584 61.300 0.146 0.000 1.137 484 I CB 2.101 40.231 38.000 0.218 0.000 1.310 484 I HN 0.089 nan 8.210 nan 0.000 0.445 485 S N 6.986 122.740 115.700 0.091 0.000 2.420 485 S HA 0.456 4.926 4.470 0.000 0.000 0.313 485 S C -2.109 172.499 174.600 0.012 0.000 1.079 485 S CA -1.346 56.894 58.200 0.067 0.000 1.104 485 S CB 0.438 63.675 63.200 0.061 0.000 0.969 485 S HN 0.370 nan 8.310 nan 0.000 0.471 486 P HA 0.224 nan 4.420 nan 0.000 0.278 486 P C 0.361 177.497 177.300 -0.273 0.000 1.258 486 P CA -0.604 62.387 63.100 -0.181 0.000 0.811 486 P CB 0.651 32.354 31.700 0.004 0.000 1.063 487 F N 0.811 120.334 119.950 -0.711 0.000 2.179 487 F HA 0.038 4.565 4.527 -0.000 0.000 0.292 487 F C 1.129 176.631 175.800 -0.496 0.000 1.089 487 F CA 0.892 58.430 58.000 -0.769 0.000 1.295 487 F CB -0.604 37.666 39.000 -1.216 0.000 1.041 487 F HN 0.317 nan 8.300 nan 0.000 0.487 488 H N 0.169 119.174 119.070 -0.109 0.000 2.546 488 H HA 0.158 4.714 4.556 0.000 0.000 0.365 488 H C 1.120 176.334 175.328 -0.190 0.000 1.220 488 H CA 0.016 55.980 56.048 -0.140 0.000 1.386 488 H CB 0.543 30.366 29.762 0.102 0.000 1.510 488 H HN 0.049 nan 8.280 nan 0.000 0.591 489 E N 0.552 120.632 120.200 -0.200 0.000 2.216 489 E HA 0.020 4.370 4.350 0.000 0.000 0.192 489 E C -0.501 176.051 176.600 -0.081 0.000 0.973 489 E CA 0.644 56.910 56.400 -0.223 0.000 0.851 489 E CB 0.433 29.903 29.700 -0.384 0.000 0.804 489 E HN 0.624 nan 8.360 nan 0.000 0.477 490 Y N -2.458 117.881 120.300 0.065 0.000 2.960 490 Y HA 0.617 5.167 4.550 0.000 0.000 0.361 490 Y C -1.559 174.279 175.900 -0.104 0.000 1.318 490 Y CA -1.799 56.296 58.100 -0.008 0.000 1.103 490 Y CB 0.523 38.974 38.460 -0.015 0.000 1.650 490 Y HN -0.163 nan 8.280 nan 0.000 0.436 491 A N 0.591 123.450 122.820 0.066 0.000 2.356 491 A HA 0.747 5.067 4.320 0.000 0.000 0.310 491 A C -1.283 176.305 177.584 0.007 0.000 1.075 491 A CA -0.716 51.172 52.037 -0.249 0.000 0.746 491 A CB 1.264 19.743 19.000 -0.868 0.000 1.221 491 A HN 0.617 nan 8.150 nan 0.000 0.443 492 E N 1.093 121.356 120.200 0.105 0.000 2.212 492 E HA 0.562 4.912 4.350 0.000 0.000 0.268 492 E C -1.363 175.309 176.600 0.119 0.000 0.902 492 E CA -0.845 55.614 56.400 0.098 0.000 0.779 492 E CB 2.539 32.306 29.700 0.112 0.000 1.172 492 E HN 0.343 nan 8.360 nan 0.000 0.409 493 V N 2.686 122.672 119.914 0.120 0.000 2.409 493 V HA 0.246 4.366 4.120 0.000 0.000 0.290 493 V C -0.500 175.748 176.094 0.257 0.000 1.017 493 V CA -0.822 61.586 62.300 0.180 0.000 0.841 493 V CB 1.645 33.558 31.823 0.150 0.000 1.003 493 V HN 0.408 nan 8.190 nan 0.000 0.426 494 V N 6.683 126.748 119.914 0.250 0.000 2.350 494 V HA 0.638 4.758 4.120 0.000 0.000 0.285 494 V C -0.404 175.863 176.094 0.288 0.000 1.014 494 V CA -0.462 61.976 62.300 0.230 0.000 0.831 494 V CB 0.798 32.727 31.823 0.177 0.000 1.000 494 V HN 0.784 nan 8.190 nan 0.000 0.433 495 F N 1.334 121.356 119.950 0.120 0.000 2.640 495 F HA 0.849 5.376 4.527 -0.000 0.000 0.324 495 F C -0.133 175.718 175.800 0.085 0.000 1.077 495 F CA -0.885 57.165 58.000 0.084 0.000 0.965 495 F CB 1.711 40.736 39.000 0.041 0.000 1.351 495 F HN 0.173 nan 8.300 nan 0.000 0.487 496 T N 1.778 116.386 114.554 0.090 0.000 2.799 496 T HA 0.712 5.062 4.350 0.000 0.000 0.286 496 T C -0.427 174.307 174.700 0.057 0.000 0.973 496 T CA -0.289 61.803 62.100 -0.013 0.000 1.035 496 T CB 1.103 69.987 68.868 0.026 0.000 0.932 496 T HN 0.898 nan 8.240 nan 0.000 0.469 497 A N 3.407 126.171 122.820 -0.093 0.000 2.355 497 A HA 0.687 5.007 4.320 0.000 0.000 0.324 497 A C 0.442 177.888 177.584 -0.230 0.000 1.117 497 A CA -0.834 51.080 52.037 -0.205 0.000 0.785 497 A CB 0.450 19.043 19.000 -0.678 0.000 1.254 497 A HN 0.829 nan 8.150 nan 0.000 0.453 498 N N 0.658 119.273 118.700 -0.141 0.000 2.721 498 N HA -0.188 4.552 4.740 0.000 0.000 0.249 498 N C 0.125 175.552 175.510 -0.138 0.000 1.072 498 N CA 1.451 54.365 53.050 -0.226 0.000 0.710 498 N CB -0.643 37.466 38.487 -0.630 0.000 0.993 498 N HN 0.882 nan 8.380 nan 0.000 0.547 499 D N -1.662 118.708 120.400 -0.050 0.000 2.262 499 D HA 0.055 4.695 4.640 0.000 0.000 0.212 499 D C 1.003 177.296 176.300 -0.012 0.000 0.964 499 D CA 0.620 54.601 54.000 -0.032 0.000 0.875 499 D CB -0.587 40.204 40.800 -0.015 0.000 0.996 499 D HN 0.124 nan 8.370 nan 0.000 0.497 500 S N -0.422 115.282 115.700 0.005 0.000 2.605 500 S HA 0.535 5.005 4.470 0.000 0.000 0.217 500 S C 0.884 175.487 174.600 0.004 0.000 0.958 500 S CA 0.083 58.288 58.200 0.008 0.000 0.919 500 S CB 0.400 63.611 63.200 0.018 0.000 0.780 500 S HN 0.770 nan 8.310 nan 0.000 0.507 501 G N 0.714 109.513 108.800 -0.002 0.000 2.334 501 G HA2 0.032 3.992 3.960 0.000 0.000 0.566 501 G HA3 0.032 3.992 3.960 0.000 0.000 0.566 501 G C -1.348 173.559 174.900 0.012 0.000 1.413 501 G CA -1.036 44.072 45.100 0.013 0.000 0.993 501 G HN 0.205 nan 8.290 nan 0.000 0.642 502 H N 1.765 120.828 119.070 -0.011 0.000 2.899 502 H HA 0.403 4.959 4.556 0.000 0.000 0.303 502 H C 0.543 175.842 175.328 -0.048 0.000 1.042 502 H CA 0.400 56.446 56.048 -0.003 0.000 1.479 502 H CB 0.555 30.320 29.762 0.005 0.000 1.493 502 H HN 0.424 nan 8.280 nan 0.000 0.534 503 R N 2.848 123.412 120.500 0.105 0.000 2.930 503 R HA 0.339 4.679 4.340 0.000 0.000 0.257 503 R C -0.544 175.793 176.300 0.063 0.000 1.107 503 R CA -0.894 55.155 56.100 -0.084 0.000 0.999 503 R CB 1.082 31.174 30.300 -0.346 0.000 1.209 503 R HN 0.725 nan 8.270 nan 0.000 0.486 504 H N 0.009 119.027 119.070 -0.087 0.000 2.481 504 H HA 0.395 4.951 4.556 -0.000 0.000 0.333 504 H C -0.653 174.573 175.328 -0.169 0.000 1.066 504 H CA -0.406 55.664 56.048 0.037 0.000 1.209 504 H CB 1.279 31.064 29.762 0.039 0.000 1.445 504 H HN 0.353 nan 8.280 nan 0.000 0.488 505 Y N 0.836 121.247 120.300 0.186 0.000 2.596 505 Y HA 0.473 5.024 4.550 0.000 0.000 0.326 505 Y C 0.279 176.150 175.900 -0.049 0.000 1.167 505 Y CA -0.748 57.368 58.100 0.027 0.000 1.246 505 Y CB 2.099 40.535 38.460 -0.039 0.000 1.347 505 Y HN 0.469 nan 8.280 nan 0.000 0.515 506 T N 2.917 117.512 114.554 0.069 0.000 3.842 506 T HA 0.324 4.674 4.350 0.000 0.000 0.336 506 T C -1.391 173.278 174.700 -0.051 0.000 0.900 506 T CA -0.579 61.510 62.100 -0.017 0.000 1.022 506 T CB 0.273 69.127 68.868 -0.023 0.000 1.068 506 T HN 0.237 nan 8.240 nan 0.000 0.464 507 I N 2.775 123.293 120.570 -0.087 0.000 2.315 507 I HA 0.728 4.898 4.170 0.000 0.000 0.291 507 I C 0.480 176.557 176.117 -0.066 0.000 1.006 507 I CA -1.071 60.173 61.300 -0.093 0.000 1.265 507 I CB 0.485 38.416 38.000 -0.114 0.000 1.387 507 I HN 0.707 nan 8.210 nan 0.000 0.475 508 A N 5.402 128.197 122.820 -0.042 0.000 2.342 508 A HA 0.920 5.240 4.320 0.000 0.000 0.323 508 A C -0.416 177.161 177.584 -0.012 0.000 1.125 508 A CA -0.557 51.460 52.037 -0.033 0.000 0.785 508 A CB 1.475 20.461 19.000 -0.022 0.000 1.221 508 A HN 0.857 nan 8.150 nan 0.000 0.463 509 A N 1.845 124.654 122.820 -0.020 0.000 2.359 509 A HA 0.645 4.965 4.320 0.000 0.000 0.303 509 A C -1.189 176.405 177.584 0.017 0.000 1.066 509 A CA -0.417 51.625 52.037 0.007 0.000 0.730 509 A CB 0.926 19.907 19.000 -0.033 0.000 1.211 509 A HN 1.290 nan 8.150 nan 0.000 0.439 510 L N 3.228 124.493 121.223 0.069 0.000 2.289 510 L HA 0.700 5.040 4.340 0.000 0.000 0.285 510 L C -0.838 176.124 176.870 0.153 0.000 1.049 510 L CA -0.186 54.706 54.840 0.087 0.000 0.804 510 L CB 0.836 42.947 42.059 0.086 0.000 1.195 510 L HN 0.637 nan 8.230 nan 0.000 0.428 511 L N 3.846 125.179 121.223 0.183 0.000 2.333 511 L HA 0.751 5.091 4.340 0.000 0.000 0.269 511 L C -0.207 176.942 176.870 0.466 0.000 1.010 511 L CA -0.537 54.505 54.840 0.337 0.000 0.818 511 L CB 1.968 44.234 42.059 0.347 0.000 1.306 511 L HN 0.586 nan 8.230 nan 0.000 0.430 512 S N 0.413 116.374 115.700 0.435 0.000 2.537 512 S HA 0.333 4.803 4.470 0.000 0.000 0.270 512 S C -2.186 172.320 174.600 -0.157 0.000 1.142 512 S CA -0.661 57.641 58.200 0.170 0.000 0.870 512 S CB 2.395 65.669 63.200 0.124 0.000 1.112 512 S HN 0.339 nan 8.310 nan 0.000 0.466 513 P HA -0.131 nan 4.420 nan 0.000 0.218 513 P C 0.174 177.303 177.300 -0.285 0.000 1.152 513 P CA 1.655 64.302 63.100 -0.756 0.000 0.857 513 P CB 0.048 31.477 31.700 -0.452 0.000 0.787 514 Y N -2.727 117.491 120.300 -0.136 0.000 2.500 514 Y HA 0.414 4.964 4.550 -0.000 0.000 0.246 514 Y C 0.960 176.895 175.900 0.058 0.000 1.146 514 Y CA -0.056 57.996 58.100 -0.081 0.000 1.230 514 Y CB 0.611 38.944 38.460 -0.213 0.000 1.214 514 Y HN -0.164 nan 8.280 nan 0.000 0.526 515 S N -0.174 115.669 115.700 0.238 0.000 2.579 515 S HA 0.697 5.167 4.470 0.000 0.000 0.272 515 S C -2.030 172.720 174.600 0.250 0.000 1.141 515 S CA -0.461 57.853 58.200 0.190 0.000 0.843 515 S CB 1.180 64.429 63.200 0.082 0.000 1.122 515 S HN 0.154 nan 8.310 nan 0.000 0.468 516 Y N -0.038 120.295 120.300 0.055 0.000 2.474 516 Y HA 0.704 5.254 4.550 -0.000 0.000 0.326 516 Y C -0.865 175.039 175.900 0.006 0.000 1.160 516 Y CA -0.843 57.271 58.100 0.024 0.000 1.056 516 Y CB 0.605 39.053 38.460 -0.019 0.000 1.330 516 Y HN 0.634 nan 8.280 nan 0.000 0.447 517 S N 2.063 117.877 115.700 0.191 0.000 2.566 517 S HA 0.895 5.365 4.470 0.000 0.000 0.298 517 S C -0.920 173.779 174.600 0.165 0.000 1.083 517 S CA -0.382 57.884 58.200 0.109 0.000 0.978 517 S CB 2.148 65.382 63.200 0.057 0.000 1.073 517 S HN 1.245 nan 8.310 nan 0.000 0.491 518 T N 0.690 115.320 114.554 0.126 0.000 2.993 518 T HA 0.605 4.955 4.350 0.000 0.000 0.312 518 T C -1.040 173.695 174.700 0.058 0.000 1.115 518 T CA -0.278 61.881 62.100 0.098 0.000 1.027 518 T CB 1.845 70.789 68.868 0.126 0.000 1.116 518 T HN 0.875 nan 8.240 nan 0.000 0.464 519 T N 2.187 116.760 114.554 0.032 0.000 2.924 519 T HA 0.843 5.193 4.350 0.000 0.000 0.291 519 T C -0.961 173.737 174.700 -0.003 0.000 1.045 519 T CA -0.273 61.837 62.100 0.018 0.000 1.015 519 T CB 1.267 70.144 68.868 0.014 0.000 1.103 519 T HN 1.009 nan 8.240 nan 0.000 0.496 520 A N 1.865 124.681 122.820 -0.006 0.000 2.374 520 A HA 0.790 5.110 4.320 0.000 0.000 0.317 520 A C -1.284 176.293 177.584 -0.011 0.000 1.094 520 A CA -0.566 51.458 52.037 -0.022 0.000 0.765 520 A CB 1.623 20.607 19.000 -0.027 0.000 1.268 520 A HN 0.711 nan 8.150 nan 0.000 0.438 521 V N 2.997 122.902 119.914 -0.016 0.000 2.445 521 V HA 0.419 4.539 4.120 0.000 0.000 0.283 521 V C -0.178 175.879 176.094 -0.062 0.000 1.014 521 V CA -0.524 61.759 62.300 -0.027 0.000 0.852 521 V CB 1.052 32.862 31.823 -0.021 0.000 1.021 521 V HN 1.028 nan 8.190 nan 0.000 0.435 522 V N 2.522 122.371 119.914 -0.109 0.000 2.539 522 V HA 1.029 5.149 4.120 0.000 0.000 0.292 522 V C 0.046 176.032 176.094 -0.180 0.000 1.045 522 V CA -0.305 61.832 62.300 -0.272 0.000 0.945 522 V CB 1.648 33.289 31.823 -0.302 0.000 0.993 522 V HN 0.930 nan 8.190 nan 0.000 0.464 523 S N 2.067 117.649 115.700 -0.196 0.000 2.533 523 S HA 0.455 4.925 4.470 0.000 0.000 0.271 523 S C -0.850 173.678 174.600 -0.119 0.000 1.143 523 S CA -0.797 57.340 58.200 -0.105 0.000 0.891 523 S CB 1.066 64.242 63.200 -0.040 0.000 1.105 523 S HN 1.005 nan 8.310 nan 0.000 0.468 524 N N 3.384 122.027 118.700 -0.095 0.000 2.468 524 N HA 0.299 5.039 4.740 0.000 0.000 0.265 524 N C -2.149 173.288 175.510 -0.121 0.000 1.199 524 N CA -1.059 51.928 53.050 -0.105 0.000 0.928 524 N CB 0.510 38.957 38.487 -0.067 0.000 1.059 524 N HN 0.449 nan 8.380 nan 0.000 0.467 525 P HA -0.050 nan 4.420 nan 0.000 0.266 525 P C -1.071 176.167 177.300 -0.102 0.000 1.195 525 P CA -0.031 62.871 63.100 -0.330 0.000 0.768 525 P CB 0.328 31.661 31.700 -0.612 0.000 0.838 526 Q N 1.826 121.626 119.800 -0.001 0.000 2.308 526 Q HA 0.095 4.435 4.340 0.000 0.000 0.313 526 Q C -0.177 175.824 176.000 0.002 0.000 1.075 526 Q CA 0.487 56.302 55.803 0.021 0.000 0.995 526 Q CB -0.256 28.517 28.738 0.058 0.000 1.107 526 Q HN 0.426 nan 8.270 nan 0.000 0.380 527 N N 0.000 118.698 118.700 -0.003 0.000 1.763 527 N HA 0.000 4.740 4.740 0.000 0.000 0.220 527 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 527 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 527 N HN 0.000 nan 8.380 nan 0.000 0.667