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 1f0v_1_C DATA FIRST_RESID 401 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 401 K HA 0.000 nan 4.320 nan 0.000 0.191 401 K C 0.000 176.607 176.600 0.012 0.000 0.988 401 K CA 0.000 56.292 56.287 0.009 0.000 0.838 401 K CB 0.000 32.505 32.500 0.009 0.000 1.064 402 E N 2.806 123.013 120.200 0.012 0.000 2.415 402 E HA 0.016 4.372 4.350 0.010 0.000 0.263 402 E C -0.116 176.497 176.600 0.022 0.000 0.995 402 E CA 0.139 56.548 56.400 0.016 0.000 0.915 402 E CB 0.690 30.398 29.700 0.014 0.000 0.951 402 E HN 0.547 nan 8.360 nan 0.000 0.449 403 T N 1.371 115.941 114.554 0.026 0.000 2.868 403 T HA 0.336 4.692 4.350 0.010 0.000 0.292 403 T C 1.193 175.919 174.700 0.044 0.000 1.028 403 T CA -0.199 61.919 62.100 0.030 0.000 1.059 403 T CB 1.588 70.473 68.868 0.029 0.000 0.991 403 T HN 0.513 nan 8.240 nan 0.000 0.531 404 A N 1.621 124.469 122.820 0.045 0.000 1.933 404 A HA 0.158 4.484 4.320 0.010 0.000 0.218 404 A C 2.646 180.289 177.584 0.098 0.000 1.175 404 A CA 1.830 53.906 52.037 0.066 0.000 0.628 404 A CB -1.518 17.513 19.000 0.051 0.000 0.814 404 A HN 1.260 nan 8.150 nan 0.000 0.444 405 A N -0.229 122.634 122.820 0.072 0.000 1.898 405 A HA 0.193 4.519 4.320 0.010 0.000 0.216 405 A C 2.486 180.153 177.584 0.139 0.000 1.181 405 A CA 1.972 54.063 52.037 0.090 0.000 0.620 405 A CB -0.948 18.073 19.000 0.036 0.000 0.819 405 A HN 1.049 nan 8.150 nan 0.000 0.442 406 A N -0.249 122.626 122.820 0.093 0.000 1.930 406 A HA -0.135 4.191 4.320 0.010 0.000 0.217 406 A C 2.116 179.751 177.584 0.084 0.000 1.175 406 A CA 1.890 53.977 52.037 0.083 0.000 0.627 406 A CB -0.412 18.617 19.000 0.048 0.000 0.815 406 A HN 0.561 nan 8.150 nan 0.000 0.443 407 K N -1.372 119.078 120.400 0.084 0.000 2.097 407 K HA -0.156 4.170 4.320 0.010 0.000 0.205 407 K C 1.781 178.419 176.600 0.062 0.000 1.050 407 K CA 1.577 57.893 56.287 0.050 0.000 0.938 407 K CB -0.333 32.197 32.500 0.049 0.000 0.718 407 K HN 0.404 nan 8.250 nan 0.000 0.442 408 F N 2.311 122.281 119.950 0.035 0.000 2.171 408 F HA -0.150 4.379 4.527 0.003 0.000 0.300 408 F C 1.716 177.565 175.800 0.082 0.000 1.090 408 F CA 1.704 59.770 58.000 0.110 0.000 1.293 408 F CB 0.023 39.090 39.000 0.113 0.000 1.013 408 F HN 0.132 nan 8.300 nan 0.000 0.486 409 E N -0.018 120.301 120.200 0.198 0.000 2.072 409 E HA -0.243 4.113 4.350 0.010 0.000 0.191 409 E C 2.307 178.886 176.600 -0.035 0.000 0.985 409 E CA 1.122 57.583 56.400 0.102 0.000 0.801 409 E CB -0.344 29.439 29.700 0.139 0.000 0.750 409 E HN 0.404 nan 8.360 nan 0.000 0.452 410 R N 1.124 121.599 120.500 -0.042 0.000 2.096 410 R HA -0.178 4.168 4.340 0.010 0.000 0.235 410 R C 2.042 178.254 176.300 -0.147 0.000 1.127 410 R CA 1.582 57.645 56.100 -0.061 0.000 0.968 410 R CB 0.074 30.345 30.300 -0.047 0.000 0.861 410 R HN 0.211 nan 8.270 nan 0.000 0.440 411 Q N -1.616 117.957 119.800 -0.378 0.000 2.331 411 Q HA -0.043 4.304 4.340 0.010 0.000 0.203 411 Q C 0.792 176.128 176.000 -1.106 0.000 0.944 411 Q CA 0.714 56.071 55.803 -0.742 0.000 0.892 411 Q CB 0.545 28.629 28.738 -1.090 0.000 0.983 411 Q HN 0.586 nan 8.270 nan 0.000 0.482 412 H N -1.949 116.796 119.070 -0.542 0.000 3.622 412 H HA 0.254 4.815 4.556 0.010 0.000 0.259 412 H C 0.080 175.266 175.328 -0.235 0.000 1.145 412 H CA -0.042 55.633 56.048 -0.622 0.000 1.178 412 H CB 0.938 30.055 29.762 -1.076 0.000 1.542 412 H HN 0.082 nan 8.280 nan 0.000 0.586 413 M N 1.539 121.138 119.600 -0.000 0.000 2.157 413 M HA 0.194 4.680 4.480 0.010 0.000 0.354 413 M C -0.449 175.921 176.300 0.118 0.000 1.170 413 M CA -0.105 55.247 55.300 0.086 0.000 1.060 413 M CB 1.402 34.060 32.600 0.097 0.000 1.615 413 M HN -0.018 nan 8.290 nan 0.000 0.460 414 D N 1.340 121.780 120.400 0.067 0.000 2.735 414 D HA 0.173 4.819 4.640 0.010 0.000 0.291 414 D C 0.826 177.166 176.300 0.067 0.000 1.205 414 D CA -0.034 53.985 54.000 0.032 0.000 0.777 414 D CB 0.699 41.484 40.800 -0.026 0.000 1.234 414 D HN 0.559 nan 8.370 nan 0.000 0.520 415 S N -0.820 114.924 115.700 0.073 0.000 2.515 415 S HA -0.083 4.394 4.470 0.010 0.000 0.231 415 S C 1.678 176.330 174.600 0.086 0.000 0.987 415 S CA 0.432 58.683 58.200 0.085 0.000 0.936 415 S CB 0.061 63.301 63.200 0.068 0.000 0.766 415 S HN 0.139 nan 8.310 nan 0.000 0.528 416 S N 1.620 117.368 115.700 0.081 0.000 2.474 416 S HA 0.051 4.527 4.470 0.010 0.000 0.235 416 S C 1.030 175.679 174.600 0.081 0.000 0.997 416 S CA 0.999 59.239 58.200 0.066 0.000 0.949 416 S CB -0.243 62.984 63.200 0.046 0.000 0.766 416 S HN 0.933 nan 8.310 nan 0.000 0.517 417 T N -1.374 113.263 114.554 0.140 0.000 2.906 417 T HA 0.479 4.835 4.350 0.010 0.000 0.295 417 T C 0.756 175.510 174.700 0.090 0.000 1.061 417 T CA -0.284 61.882 62.100 0.111 0.000 1.000 417 T CB 1.914 70.866 68.868 0.140 0.000 1.103 417 T HN -0.025 nan 8.240 nan 0.000 0.486 418 S N 0.400 116.063 115.700 -0.062 0.000 2.528 418 S HA 0.586 5.062 4.470 0.010 0.000 0.219 418 S C 0.797 175.169 174.600 -0.379 0.000 0.985 418 S CA 0.084 58.215 58.200 -0.114 0.000 0.914 418 S CB -0.385 62.767 63.200 -0.080 0.000 0.776 418 S HN 1.591 nan 8.310 nan 0.000 0.526 419 A N 0.143 122.545 122.820 -0.696 0.000 2.544 419 A HA 0.737 5.064 4.320 0.010 0.000 0.291 419 A C -0.787 176.277 177.584 -0.865 0.000 1.055 419 A CA -0.541 50.902 52.037 -0.991 0.000 0.651 419 A CB -0.060 18.677 19.000 -0.438 0.000 1.296 419 A HN 1.033 nan 8.150 nan 0.000 0.431 420 A N 0.607 122.947 122.820 -0.800 0.000 2.492 420 A HA 0.491 4.817 4.320 0.010 0.000 0.254 420 A C 1.268 178.671 177.584 -0.300 0.000 1.091 420 A CA 0.576 52.146 52.037 -0.779 0.000 0.768 420 A CB -0.316 18.319 19.000 -0.608 0.000 1.028 420 A HN 2.053 nan 8.150 nan 0.000 0.498 421 S N 1.223 116.857 115.700 -0.110 0.000 2.528 421 S HA 0.247 4.723 4.470 0.010 0.000 0.219 421 S C 0.690 175.289 174.600 -0.001 0.000 0.985 421 S CA 0.506 58.681 58.200 -0.042 0.000 0.914 421 S CB -0.472 62.728 63.200 0.001 0.000 0.776 421 S HN 1.801 nan 8.310 nan 0.000 0.526 422 S N 0.397 116.124 115.700 0.044 0.000 2.625 422 S HA 0.501 4.977 4.470 0.010 0.000 0.271 422 S C 0.582 175.232 174.600 0.083 0.000 1.161 422 S CA -0.036 58.196 58.200 0.053 0.000 0.820 422 S CB 0.928 64.163 63.200 0.057 0.000 1.137 422 S HN 0.365 nan 8.310 nan 0.000 0.470 423 S N 0.655 116.395 115.700 0.066 0.000 2.507 423 S HA 0.001 4.478 4.470 0.010 0.000 0.235 423 S C 0.746 175.408 174.600 0.103 0.000 0.988 423 S CA 0.662 58.908 58.200 0.078 0.000 0.944 423 S CB -0.744 62.489 63.200 0.055 0.000 0.762 423 S HN 0.663 nan 8.310 nan 0.000 0.526 424 N N 0.298 119.056 118.700 0.097 0.000 2.270 424 N HA 0.169 4.915 4.740 0.010 0.000 0.198 424 N C 0.680 176.244 175.510 0.091 0.000 1.117 424 N CA -0.027 53.075 53.050 0.087 0.000 0.845 424 N CB -0.246 38.271 38.487 0.050 0.000 0.980 424 N HN 0.574 nan 8.380 nan 0.000 0.486 425 Y N 1.103 121.405 120.300 0.003 0.000 2.114 425 Y HA -0.323 4.231 4.550 0.007 0.000 0.282 425 Y C 2.227 178.096 175.900 -0.052 0.000 1.165 425 Y CA 1.693 59.773 58.100 -0.033 0.000 1.148 425 Y CB -0.348 38.101 38.460 -0.018 0.000 0.972 425 Y HN 0.065 nan 8.280 nan 0.000 0.504 426 c N 0.786 119.464 118.600 0.130 0.000 2.429 426 c HA -0.174 4.402 4.570 0.010 0.000 0.277 426 c C 2.506 176.542 174.090 -0.090 0.000 1.262 426 c CA 1.217 57.549 56.329 0.006 0.000 1.733 426 c CB -1.376 41.233 42.510 0.165 0.000 2.010 426 c HN 0.634 nan 8.230 nan 0.000 0.483 427 N N 0.817 119.552 118.700 0.059 0.000 2.149 427 N HA -0.155 4.591 4.740 0.010 0.000 0.188 427 N C 1.785 177.275 175.510 -0.032 0.000 1.019 427 N CA 1.420 54.531 53.050 0.101 0.000 0.857 427 N CB -0.475 38.077 38.487 0.109 0.000 0.997 427 N HN 0.672 nan 8.380 nan 0.000 0.426 428 Q N -0.461 119.267 119.800 -0.120 0.000 2.049 428 Q HA 0.084 4.431 4.340 0.010 0.000 0.198 428 Q C 1.952 177.791 176.000 -0.268 0.000 0.971 428 Q CA 0.922 56.620 55.803 -0.175 0.000 0.833 428 Q CB 0.016 28.636 28.738 -0.198 0.000 0.896 428 Q HN 0.298 nan 8.270 nan 0.000 0.434 429 M N -0.349 118.974 119.600 -0.461 0.000 2.236 429 M HA -0.029 4.457 4.480 0.010 0.000 0.266 429 M C 2.015 178.161 176.300 -0.257 0.000 1.070 429 M CA 1.066 56.026 55.300 -0.567 0.000 1.137 429 M CB -0.432 31.418 32.600 -1.249 0.000 1.378 429 M HN 0.307 nan 8.290 nan 0.000 0.426 430 M N 0.054 119.530 119.600 -0.206 0.000 2.159 430 M HA -0.175 4.311 4.480 0.010 0.000 0.263 430 M C 2.074 178.331 176.300 -0.072 0.000 1.063 430 M CA 1.472 56.678 55.300 -0.158 0.000 1.110 430 M CB -1.213 31.072 32.600 -0.525 0.000 1.374 430 M HN 0.279 nan 8.290 nan 0.000 0.411 431 K N 0.548 120.909 120.400 -0.064 0.000 2.031 431 K HA -0.094 4.232 4.320 0.010 0.000 0.205 431 K C 2.087 178.661 176.600 -0.043 0.000 1.049 431 K CA 1.713 57.986 56.287 -0.023 0.000 0.939 431 K CB 0.028 32.517 32.500 -0.018 0.000 0.717 431 K HN 0.322 nan 8.250 nan 0.000 0.438 432 S N 0.190 115.838 115.700 -0.085 0.000 2.447 432 S HA -0.001 4.475 4.470 0.010 0.000 0.233 432 S C 1.485 176.047 174.600 -0.063 0.000 1.006 432 S CA 0.318 58.469 58.200 -0.082 0.000 0.957 432 S CB -0.051 63.077 63.200 -0.120 0.000 0.773 432 S HN 0.222 nan 8.310 nan 0.000 0.507 433 R N 1.453 121.922 120.500 -0.051 0.000 2.388 433 R HA 0.309 4.655 4.340 0.010 0.000 0.247 433 R C -0.077 176.211 176.300 -0.020 0.000 0.931 433 R CA 0.114 56.203 56.100 -0.019 0.000 1.082 433 R CB -1.469 28.860 30.300 0.049 0.000 1.135 433 R HN 0.650 nan 8.270 nan 0.000 0.525 434 N N 0.333 119.024 118.700 -0.015 0.000 2.776 434 N HA -0.165 4.581 4.740 0.010 0.000 0.250 434 N C 0.130 175.642 175.510 0.003 0.000 1.112 434 N CA 0.148 53.197 53.050 -0.000 0.000 0.733 434 N CB -1.018 37.467 38.487 -0.003 0.000 1.097 434 N HN 0.188 nan 8.380 nan 0.000 0.558 435 L N -0.237 120.985 121.223 -0.003 0.000 2.611 435 L HA 0.106 4.452 4.340 0.010 0.000 0.229 435 L C 1.515 178.423 176.870 0.064 0.000 1.137 435 L CA 1.069 55.906 54.840 -0.005 0.000 0.901 435 L CB -0.145 41.878 42.059 -0.061 0.000 1.098 435 L HN 0.348 nan 8.230 nan 0.000 0.456 436 T N -6.093 108.520 114.554 0.098 0.000 3.275 436 T HA 0.120 4.477 4.350 0.010 0.000 0.298 436 T C 1.222 176.065 174.700 0.238 0.000 0.988 436 T CA -0.423 61.792 62.100 0.191 0.000 0.936 436 T CB 0.543 69.534 68.868 0.203 0.000 1.159 436 T HN -0.150 nan 8.240 nan 0.000 0.519 437 K N 2.381 122.873 120.400 0.154 0.000 2.002 437 K HA -0.051 4.275 4.320 0.010 0.000 0.209 437 K C 1.225 177.976 176.600 0.252 0.000 1.048 437 K CA 1.972 58.356 56.287 0.161 0.000 0.930 437 K CB -0.138 32.407 32.500 0.075 0.000 0.714 437 K HN 0.345 nan 8.250 nan 0.000 0.438 438 D N -0.995 119.459 120.400 0.090 0.000 2.479 438 D HA 0.088 4.734 4.640 0.010 0.000 0.216 438 D C -0.092 175.806 176.300 -0.669 0.000 1.110 438 D CA 0.093 53.985 54.000 -0.180 0.000 0.841 438 D CB 0.720 41.449 40.800 -0.120 0.000 1.040 438 D HN 0.303 nan 8.370 nan 0.000 0.505 439 R N -0.984 119.323 120.500 -0.323 0.000 2.712 439 R HA 0.494 4.840 4.340 0.010 0.000 0.272 439 R C -1.423 174.915 176.300 0.064 0.000 1.032 439 R CA -0.705 55.219 56.100 -0.293 0.000 0.874 439 R CB 0.414 30.596 30.300 -0.198 0.000 1.256 439 R HN -0.194 nan 8.270 nan 0.000 0.468 440 c N 1.866 120.544 118.600 0.130 0.000 2.349 440 c HA 0.304 4.880 4.570 0.010 0.000 0.348 440 c C 0.522 174.711 174.090 0.165 0.000 1.223 440 c CA -0.434 56.015 56.329 0.200 0.000 1.746 440 c CB -0.185 42.412 42.510 0.146 0.000 2.360 440 c HN 0.721 nan 8.230 nan 0.000 0.533 441 K N 5.852 126.366 120.400 0.190 0.000 2.451 441 K HA 0.053 4.380 4.320 0.010 0.000 0.280 441 K C -1.077 175.657 176.600 0.225 0.000 1.020 441 K CA -0.637 55.733 56.287 0.137 0.000 1.008 441 K CB 0.863 33.401 32.500 0.063 0.000 0.917 441 K HN 0.419 nan 8.250 nan 0.000 0.478 442 P HA -0.059 nan 4.420 nan 0.000 0.218 442 P C -0.239 177.179 177.300 0.197 0.000 1.152 442 P CA 0.550 63.740 63.100 0.150 0.000 0.826 442 P CB 0.384 32.127 31.700 0.072 0.000 0.790 443 V N -0.127 119.870 119.914 0.139 0.000 2.808 443 V HA 0.489 4.615 4.120 0.010 0.000 0.308 443 V C -0.958 175.166 176.094 0.050 0.000 1.099 443 V CA -0.563 61.805 62.300 0.113 0.000 0.920 443 V CB 1.990 33.857 31.823 0.075 0.000 1.014 443 V HN 0.053 nan 8.190 nan 0.000 0.425 444 N N 1.113 119.818 118.700 0.008 0.000 2.431 444 N HA 0.559 5.305 4.740 0.010 0.000 0.275 444 N C -1.267 174.163 175.510 -0.134 0.000 1.091 444 N CA -0.266 52.723 53.050 -0.102 0.000 0.922 444 N CB 2.351 40.679 38.487 -0.264 0.000 1.666 444 N HN 0.614 nan 8.380 nan 0.000 0.484 445 T N 2.560 117.040 114.554 -0.124 0.000 2.823 445 T HA 0.524 4.880 4.350 0.010 0.000 0.279 445 T C -0.975 173.589 174.700 -0.227 0.000 0.998 445 T CA -0.131 61.911 62.100 -0.097 0.000 0.994 445 T CB 0.257 69.094 68.868 -0.051 0.000 0.960 445 T HN 0.250 nan 8.240 nan 0.000 0.448 446 F N 1.605 121.574 119.950 0.030 0.000 2.450 446 F HA 0.598 5.128 4.527 0.005 0.000 0.332 446 F C 0.032 175.719 175.800 -0.188 0.000 1.093 446 F CA -0.938 57.021 58.000 -0.069 0.000 1.003 446 F CB 1.501 40.477 39.000 -0.041 0.000 1.151 446 F HN 0.168 nan 8.300 nan 0.000 0.474 447 V N 3.162 123.064 119.914 -0.020 0.000 2.417 447 V HA 0.257 4.383 4.120 0.010 0.000 0.291 447 V C -0.249 175.763 176.094 -0.135 0.000 1.024 447 V CA -0.838 61.432 62.300 -0.051 0.000 0.861 447 V CB 1.283 33.135 31.823 0.047 0.000 0.985 447 V HN 0.657 nan 8.190 nan 0.000 0.436 448 H N 4.134 123.253 119.070 0.080 0.000 2.483 448 H HA 0.493 5.055 4.556 0.010 0.000 0.224 448 H C -0.376 174.976 175.328 0.040 0.000 1.690 448 H CA -0.223 55.856 56.048 0.051 0.000 1.217 448 H CB 0.509 30.272 29.762 0.003 0.000 1.619 448 H HN 0.624 nan 8.280 nan 0.000 0.528 449 E N 0.805 121.076 120.200 0.118 0.000 2.446 449 E HA 0.196 4.552 4.350 0.010 0.000 0.276 449 E C -0.060 176.586 176.600 0.077 0.000 0.969 449 E CA -0.761 55.693 56.400 0.089 0.000 0.800 449 E CB 1.955 31.700 29.700 0.074 0.000 1.341 449 E HN 0.375 nan 8.360 nan 0.000 0.460 450 S N 0.071 115.807 115.700 0.061 0.000 2.584 450 S HA 0.023 4.499 4.470 0.010 0.000 0.270 450 S C 1.161 175.796 174.600 0.058 0.000 1.346 450 S CA -0.465 57.767 58.200 0.053 0.000 1.018 450 S CB 0.546 63.769 63.200 0.038 0.000 0.899 450 S HN 0.527 nan 8.310 nan 0.000 0.542 451 L N 2.108 123.365 121.223 0.057 0.000 2.131 451 L HA 0.085 4.432 4.340 0.010 0.000 0.210 451 L C 2.536 179.428 176.870 0.036 0.000 1.092 451 L CA 2.211 57.089 54.840 0.063 0.000 0.759 451 L CB -1.572 40.522 42.059 0.059 0.000 0.903 451 L HN 0.949 nan 8.230 nan 0.000 0.435 452 A N -0.805 122.029 122.820 0.023 0.000 1.902 452 A HA -0.217 4.109 4.320 0.010 0.000 0.217 452 A C 2.008 179.592 177.584 0.001 0.000 1.181 452 A CA 1.886 53.926 52.037 0.005 0.000 0.623 452 A CB -0.808 18.195 19.000 0.004 0.000 0.818 452 A HN 0.488 nan 8.150 nan 0.000 0.443 453 D N -0.463 119.946 120.400 0.016 0.000 2.144 453 D HA -0.086 4.560 4.640 0.010 0.000 0.199 453 D C 2.033 178.338 176.300 0.009 0.000 0.984 453 D CA 1.359 55.368 54.000 0.015 0.000 0.834 453 D CB -0.260 40.558 40.800 0.030 0.000 0.955 453 D HN 0.220 nan 8.370 nan 0.000 0.465 454 V N 0.540 120.472 119.914 0.029 0.000 2.379 454 V HA -0.193 3.934 4.120 0.010 0.000 0.245 454 V C 2.379 178.451 176.094 -0.037 0.000 1.044 454 V CA 1.355 63.675 62.300 0.033 0.000 1.036 454 V CB -0.469 31.428 31.823 0.124 0.000 0.664 454 V HN 0.180 nan 8.190 nan 0.000 0.453 455 Q N -0.039 119.734 119.800 -0.045 0.000 2.170 455 Q HA -0.144 4.202 4.340 0.010 0.000 0.203 455 Q C 2.347 178.271 176.000 -0.127 0.000 0.976 455 Q CA 1.580 57.321 55.803 -0.102 0.000 0.858 455 Q CB -0.371 28.322 28.738 -0.075 0.000 0.907 455 Q HN 0.673 nan 8.270 nan 0.000 0.433 456 A N 0.262 123.025 122.820 -0.094 0.000 2.070 456 A HA -0.103 4.223 4.320 0.010 0.000 0.220 456 A C 2.191 179.679 177.584 -0.161 0.000 1.159 456 A CA 0.854 52.825 52.037 -0.110 0.000 0.656 456 A CB -0.393 18.570 19.000 -0.062 0.000 0.800 456 A HN 0.211 nan 8.150 nan 0.000 0.453 457 V N -0.945 118.880 119.914 -0.149 0.000 2.568 457 V HA -0.315 3.811 4.120 0.010 0.000 0.253 457 V C 2.382 178.328 176.094 -0.246 0.000 1.072 457 V CA 1.838 64.038 62.300 -0.167 0.000 1.084 457 V CB -1.167 30.604 31.823 -0.087 0.000 0.676 457 V HN 0.721 nan 8.190 nan 0.000 0.469 458 c N -0.187 118.211 118.600 -0.338 0.000 2.422 458 c HA -0.060 4.516 4.570 0.010 0.000 0.286 458 c C 2.430 175.998 174.090 -0.870 0.000 1.412 458 c CA 1.119 57.062 56.329 -0.643 0.000 1.786 458 c CB -1.209 41.032 42.510 -0.449 0.000 1.835 458 c HN 0.556 nan 8.230 nan 0.000 0.533 459 S N -0.471 114.948 115.700 -0.469 0.000 2.575 459 S HA 0.125 4.601 4.470 0.010 0.000 0.237 459 S C 0.776 175.244 174.600 -0.221 0.000 0.975 459 S CA -0.102 57.907 58.200 -0.318 0.000 0.960 459 S CB 0.143 63.230 63.200 -0.189 0.000 0.822 459 S HN 0.688 nan 8.310 nan 0.000 0.472 460 Q N 1.282 120.909 119.800 -0.287 0.000 3.065 460 Q HA 0.345 4.691 4.340 0.010 0.000 0.207 460 Q C 0.077 176.014 176.000 -0.104 0.000 1.165 460 Q CA -0.665 54.830 55.803 -0.512 0.000 0.371 460 Q CB 0.285 28.464 28.738 -0.931 0.000 5.665 460 Q HN 0.047 nan 8.270 nan 0.000 0.313 461 K N 2.451 122.768 120.400 -0.138 0.000 2.338 461 K HA 0.051 4.377 4.320 0.010 0.000 0.290 461 K C -0.563 176.036 176.600 -0.000 0.000 1.069 461 K CA 0.059 56.396 56.287 0.082 0.000 0.941 461 K CB 0.020 32.589 32.500 0.116 0.000 1.023 461 K HN 0.376 nan 8.250 nan 0.000 0.477 462 N N 3.666 122.321 118.700 -0.076 0.000 2.468 462 N HA 0.056 4.802 4.740 0.010 0.000 0.265 462 N C -0.672 174.673 175.510 -0.275 0.000 1.199 462 N CA -0.303 52.475 53.050 -0.453 0.000 0.928 462 N CB 0.635 38.943 38.487 -0.298 0.000 1.059 462 N HN 0.328 nan 8.380 nan 0.000 0.467 463 V N 0.335 120.055 119.914 -0.324 0.000 3.159 463 V HA 0.807 4.934 4.120 0.010 0.000 0.308 463 V C -0.250 175.738 176.094 -0.177 0.000 1.190 463 V CA -1.205 60.986 62.300 -0.182 0.000 1.037 463 V CB 1.034 32.784 31.823 -0.123 0.000 1.060 463 V HN 0.683 nan 8.190 nan 0.000 0.437 464 A N 0.830 123.583 122.820 -0.112 0.000 2.371 464 A HA 0.611 4.937 4.320 0.010 0.000 0.257 464 A C 0.381 177.918 177.584 -0.078 0.000 1.089 464 A CA -0.116 51.866 52.037 -0.092 0.000 0.794 464 A CB 0.050 19.014 19.000 -0.061 0.000 1.029 464 A HN 1.207 nan 8.150 nan 0.000 0.488 465 c N 1.403 119.963 118.600 -0.067 0.000 2.520 465 c HA 0.223 4.799 4.570 0.010 0.000 0.376 465 c C 2.042 176.114 174.090 -0.030 0.000 1.268 465 c CA -0.508 55.794 56.329 -0.045 0.000 2.414 465 c CB 0.444 42.933 42.510 -0.035 0.000 2.521 465 c HN 1.053 nan 8.230 nan 0.000 0.618 466 K N 1.721 122.109 120.400 -0.020 0.000 2.074 466 K HA -0.181 4.145 4.320 0.010 0.000 0.209 466 K C 1.469 178.063 176.600 -0.011 0.000 1.048 466 K CA 2.034 58.314 56.287 -0.013 0.000 0.926 466 K CB -0.204 32.293 32.500 -0.005 0.000 0.713 466 K HN 0.785 nan 8.250 nan 0.000 0.444 467 N N -0.350 118.345 118.700 -0.009 0.000 2.521 467 N HA -0.022 4.724 4.740 0.010 0.000 0.188 467 N C 0.971 176.475 175.510 -0.011 0.000 1.146 467 N CA 1.095 54.141 53.050 -0.007 0.000 0.893 467 N CB 0.494 38.980 38.487 -0.002 0.000 0.975 467 N HN 0.305 nan 8.380 nan 0.000 0.451 468 G N -0.944 107.846 108.800 -0.017 0.000 2.234 468 G HA2 -0.298 3.668 3.960 0.010 0.000 0.235 468 G HA3 -0.298 3.668 3.960 0.010 0.000 0.235 468 G C -0.100 174.786 174.900 -0.024 0.000 0.997 468 G CA 0.134 45.222 45.100 -0.019 0.000 0.623 468 G HN 0.500 nan 8.290 nan 0.000 0.514 469 Q N 0.271 120.058 119.800 -0.022 0.000 2.524 469 Q HA 0.434 4.780 4.340 0.010 0.000 0.246 469 Q C 1.533 177.508 176.000 -0.043 0.000 1.063 469 Q CA 0.902 56.690 55.803 -0.024 0.000 0.945 469 Q CB 0.470 29.200 28.738 -0.015 0.000 1.292 469 Q HN 0.532 nan 8.270 nan 0.000 0.518 470 T N -2.651 111.877 114.554 -0.044 0.000 3.134 470 T HA 0.038 4.394 4.350 0.010 0.000 0.260 470 T C 0.431 175.067 174.700 -0.107 0.000 1.027 470 T CA -0.314 61.741 62.100 -0.075 0.000 0.913 470 T CB -0.073 68.763 68.868 -0.054 0.000 1.046 470 T HN 0.611 nan 8.240 nan 0.000 0.553 471 N N 0.654 119.314 118.700 -0.066 0.000 2.376 471 N HA 0.161 4.907 4.740 0.010 0.000 0.249 471 N C -0.505 174.975 175.510 -0.050 0.000 1.140 471 N CA -0.465 52.576 53.050 -0.015 0.000 0.870 471 N CB -0.810 37.715 38.487 0.063 0.000 1.124 471 N HN 0.279 nan 8.380 nan 0.000 0.505 472 c N 0.676 119.140 118.600 -0.226 0.000 2.366 472 c HA 0.557 5.134 4.570 0.010 0.000 0.345 472 c C -0.603 173.198 174.090 -0.481 0.000 1.209 472 c CA -0.384 55.832 56.329 -0.188 0.000 2.050 472 c CB -0.428 42.010 42.510 -0.120 0.000 2.359 472 c HN 0.412 nan 8.230 nan 0.000 0.527 473 Y N 0.935 121.193 120.300 -0.069 0.000 2.477 473 Y HA 0.486 5.043 4.550 0.011 0.000 0.347 473 Y C 0.006 175.859 175.900 -0.079 0.000 0.981 473 Y CA -0.441 57.608 58.100 -0.085 0.000 1.033 473 Y CB 1.250 39.640 38.460 -0.116 0.000 1.245 473 Y HN 0.614 nan 8.280 nan 0.000 0.455 474 Q N 2.051 121.869 119.800 0.029 0.000 2.293 474 Q HA 0.511 4.857 4.340 0.010 0.000 0.261 474 Q C -0.702 175.301 176.000 0.005 0.000 0.960 474 Q CA -0.895 54.920 55.803 0.020 0.000 0.882 474 Q CB 1.313 30.046 28.738 -0.009 0.000 1.275 474 Q HN 0.796 nan 8.270 nan 0.000 0.445 475 S N 3.149 118.886 115.700 0.062 0.000 2.549 475 S HA 0.064 4.540 4.470 0.010 0.000 0.283 475 S C 0.456 175.184 174.600 0.213 0.000 1.320 475 S CA -0.414 57.817 58.200 0.053 0.000 1.058 475 S CB 0.363 63.617 63.200 0.090 0.000 0.882 475 S HN 0.657 nan 8.310 nan 0.000 0.498 476 Y N 2.208 122.599 120.300 0.151 0.000 2.181 476 Y HA 0.056 4.613 4.550 0.011 0.000 0.288 476 Y C 2.015 178.056 175.900 0.235 0.000 1.146 476 Y CA 0.801 58.992 58.100 0.151 0.000 1.164 476 Y CB -0.845 37.666 38.460 0.085 0.000 0.982 476 Y HN 0.743 nan 8.280 nan 0.000 0.515 477 S N -0.253 115.633 115.700 0.310 0.000 2.654 477 S HA 0.353 4.829 4.470 0.010 0.000 0.283 477 S C 0.113 174.652 174.600 -0.102 0.000 1.180 477 S CA -0.596 57.679 58.200 0.125 0.000 1.021 477 S CB 0.478 63.726 63.200 0.080 0.000 1.018 477 S HN 0.333 nan 8.310 nan 0.000 0.532 478 T N 2.144 116.520 114.554 -0.297 0.000 2.898 478 T HA 0.536 4.892 4.350 0.010 0.000 0.301 478 T C -0.061 174.552 174.700 -0.146 0.000 1.049 478 T CA -0.444 61.410 62.100 -0.410 0.000 1.095 478 T CB 0.208 68.890 68.868 -0.310 0.000 0.976 478 T HN 0.609 nan 8.240 nan 0.000 0.539 479 M N 1.588 121.132 119.600 -0.093 0.000 2.572 479 M HA 0.380 4.867 4.480 0.010 0.000 0.299 479 M C 0.089 176.397 176.300 0.014 0.000 1.205 479 M CA -0.893 54.400 55.300 -0.013 0.000 0.876 479 M CB 2.666 35.278 32.600 0.021 0.000 1.728 479 M HN 0.747 nan 8.290 nan 0.000 0.458 480 S N 3.483 119.212 115.700 0.049 0.000 2.488 480 S HA 0.562 5.039 4.470 0.010 0.000 0.278 480 S C -0.607 174.107 174.600 0.189 0.000 1.259 480 S CA -0.570 57.676 58.200 0.077 0.000 1.061 480 S CB -0.289 62.945 63.200 0.057 0.000 0.910 480 S HN 0.556 nan 8.310 nan 0.000 0.491 481 I N 1.722 122.395 120.570 0.172 0.000 3.042 481 I HA 0.711 4.887 4.170 0.010 0.000 0.310 481 I C -0.914 175.326 176.117 0.205 0.000 1.117 481 I CA -0.817 60.602 61.300 0.199 0.000 1.003 481 I CB 2.418 40.475 38.000 0.095 0.000 1.228 481 I HN 0.342 nan 8.210 nan 0.000 0.443 482 T N 1.709 116.392 114.554 0.215 0.000 2.841 482 T HA 0.355 4.711 4.350 0.010 0.000 0.285 482 T C -1.127 173.693 174.700 0.200 0.000 0.991 482 T CA -0.433 61.785 62.100 0.196 0.000 0.966 482 T CB 1.292 70.293 68.868 0.221 0.000 0.962 482 T HN 0.502 nan 8.240 nan 0.000 0.438 483 D N 1.916 122.405 120.400 0.147 0.000 2.249 483 D HA 0.343 4.989 4.640 0.010 0.000 0.246 483 D C -0.449 175.953 176.300 0.171 0.000 1.114 483 D CA -0.166 53.911 54.000 0.128 0.000 0.854 483 D CB 1.141 41.997 40.800 0.094 0.000 1.132 483 D HN 0.472 nan 8.370 nan 0.000 0.461 484 c N 3.295 121.996 118.600 0.167 0.000 2.298 484 c HA 0.487 5.063 4.570 0.010 0.000 0.323 484 c C 0.448 174.690 174.090 0.255 0.000 1.284 484 c CA -0.770 55.682 56.329 0.205 0.000 1.577 484 c CB 0.125 42.688 42.510 0.088 0.000 2.249 484 c HN 0.376 nan 8.230 nan 0.000 0.497 485 R N 1.920 122.612 120.500 0.319 0.000 2.561 485 R HA 0.354 4.700 4.340 0.010 0.000 0.297 485 R C -0.469 175.963 176.300 0.219 0.000 0.969 485 R CA -0.527 55.724 56.100 0.252 0.000 0.879 485 R CB 1.781 32.163 30.300 0.136 0.000 1.178 485 R HN 0.731 nan 8.270 nan 0.000 0.445 486 E N 1.739 121.982 120.200 0.072 0.000 2.442 486 E HA -0.031 4.325 4.350 0.010 0.000 0.262 486 E C 0.243 176.763 176.600 -0.133 0.000 1.004 486 E CA 0.468 56.711 56.400 -0.263 0.000 0.928 486 E CB 0.826 30.385 29.700 -0.234 0.000 0.937 486 E HN 0.519 nan 8.360 nan 0.000 0.446 487 T N -0.439 114.010 114.554 -0.174 0.000 2.816 487 T HA 0.244 4.600 4.350 0.010 0.000 0.282 487 T C 1.284 175.938 174.700 -0.077 0.000 0.993 487 T CA -0.391 61.660 62.100 -0.082 0.000 0.994 487 T CB 1.425 70.256 68.868 -0.063 0.000 1.025 487 T HN 0.469 nan 8.240 nan 0.000 0.529 488 G N -0.125 108.649 108.800 -0.043 0.000 2.509 488 G HA2 -0.029 3.937 3.960 0.010 0.000 0.218 488 G HA3 -0.029 3.937 3.960 0.010 0.000 0.218 488 G C 1.305 176.183 174.900 -0.037 0.000 1.124 488 G CA 0.314 45.394 45.100 -0.034 0.000 0.776 488 G HN 0.695 nan 8.290 nan 0.000 0.547 489 S N -0.181 115.493 115.700 -0.043 0.000 2.556 489 S HA 0.208 4.684 4.470 0.010 0.000 0.216 489 S C 1.152 175.721 174.600 -0.052 0.000 0.970 489 S CA -0.265 57.913 58.200 -0.038 0.000 0.912 489 S CB 0.347 63.529 63.200 -0.030 0.000 0.790 489 S HN 0.275 nan 8.310 nan 0.000 0.504 490 S N 2.218 117.868 115.700 -0.083 0.000 2.525 490 S HA 0.277 4.753 4.470 0.010 0.000 0.285 490 S C -0.441 174.127 174.600 -0.053 0.000 1.283 490 S CA 0.055 58.189 58.200 -0.110 0.000 1.072 490 S CB 0.061 63.131 63.200 -0.217 0.000 0.867 490 S HN 0.182 nan 8.310 nan 0.000 0.492 491 K N 4.088 124.472 120.400 -0.027 0.000 2.695 491 K HA 0.215 4.541 4.320 0.010 0.000 0.255 491 K C -1.383 175.243 176.600 0.042 0.000 1.016 491 K CA -0.534 55.764 56.287 0.019 0.000 0.928 491 K CB 0.630 33.134 32.500 0.006 0.000 1.235 491 K HN 0.661 nan 8.250 nan 0.000 0.467 492 Y N 5.192 125.482 120.300 -0.017 0.000 2.987 492 Y HA -0.052 4.503 4.550 0.009 0.000 0.339 492 Y C -1.079 174.819 175.900 -0.002 0.000 1.272 492 Y CA -0.266 57.833 58.100 -0.002 0.000 1.562 492 Y CB 0.747 39.209 38.460 0.003 0.000 1.253 492 Y HN 0.555 nan 8.280 nan 0.000 0.604 493 P HA 0.022 nan 4.420 nan 0.000 0.257 493 P C -0.839 176.231 177.300 -0.384 0.000 1.281 493 P CA 0.439 62.922 63.100 -1.028 0.000 0.826 493 P CB 0.308 31.473 31.700 -0.891 0.000 1.237 494 N N 0.630 119.209 118.700 -0.201 0.000 3.234 494 N HA 0.118 4.864 4.740 0.010 0.000 0.272 494 N C -0.116 175.362 175.510 -0.053 0.000 1.254 494 N CA -0.190 52.801 53.050 -0.099 0.000 1.087 494 N CB 0.109 38.551 38.487 -0.075 0.000 1.356 494 N HN 0.121 nan 8.380 nan 0.000 0.511 495 c N 1.018 119.609 118.600 -0.015 0.000 2.657 495 c HA 0.670 5.246 4.570 0.010 0.000 0.404 495 c C 1.029 175.090 174.090 -0.049 0.000 1.291 495 c CA -0.396 55.929 56.329 -0.007 0.000 2.218 495 c CB -0.045 42.562 42.510 0.162 0.000 2.687 495 c HN 0.645 nan 8.230 nan 0.000 0.634 496 A N 1.669 124.325 122.820 -0.274 0.000 2.547 496 A HA 0.813 5.139 4.320 0.010 0.000 0.297 496 A C -1.713 175.582 177.584 -0.482 0.000 1.056 496 A CA -0.390 51.536 52.037 -0.185 0.000 0.688 496 A CB 0.851 19.792 19.000 -0.099 0.000 1.282 496 A HN 0.768 nan 8.150 nan 0.000 0.400 497 Y N 0.299 120.624 120.300 0.042 0.000 2.553 497 Y HA 0.590 5.149 4.550 0.015 0.000 0.347 497 Y C 0.089 176.025 175.900 0.061 0.000 1.019 497 Y CA -0.736 57.399 58.100 0.057 0.000 1.032 497 Y CB 2.260 40.766 38.460 0.077 0.000 1.284 497 Y HN 0.717 nan 8.280 nan 0.000 0.466 498 K N 1.069 121.597 120.400 0.214 0.000 2.156 498 K HA 0.534 4.860 4.320 0.010 0.000 0.271 498 K C -1.055 175.661 176.600 0.194 0.000 0.995 498 K CA -0.317 56.065 56.287 0.158 0.000 0.890 498 K CB 0.957 33.521 32.500 0.105 0.000 1.073 498 K HN 0.739 nan 8.250 nan 0.000 0.454 499 T N 2.863 117.517 114.554 0.167 0.000 2.767 499 T HA 0.292 4.648 4.350 0.010 0.000 0.284 499 T C -0.958 173.809 174.700 0.112 0.000 0.973 499 T CA -0.347 61.856 62.100 0.172 0.000 0.996 499 T CB 1.363 70.341 68.868 0.183 0.000 0.927 499 T HN 0.551 nan 8.240 nan 0.000 0.456 500 T N 4.192 118.808 114.554 0.103 0.000 2.928 500 T HA 0.351 4.707 4.350 0.010 0.000 0.296 500 T C -0.407 174.321 174.700 0.048 0.000 1.000 500 T CA -0.843 61.295 62.100 0.064 0.000 0.989 500 T CB 1.529 70.436 68.868 0.065 0.000 1.005 500 T HN 0.491 nan 8.240 nan 0.000 0.442 501 Q N 1.354 121.161 119.800 0.011 0.000 2.259 501 Q HA 0.792 5.138 4.340 0.010 0.000 0.246 501 Q C -0.418 175.586 176.000 0.006 0.000 0.920 501 Q CA -0.844 54.953 55.803 -0.011 0.000 0.895 501 Q CB 1.641 30.342 28.738 -0.062 0.000 1.220 501 Q HN 0.810 nan 8.270 nan 0.000 0.439 502 A N 2.228 125.057 122.820 0.015 0.000 2.609 502 A HA 0.573 4.899 4.320 0.010 0.000 0.291 502 A C -1.525 176.065 177.584 0.011 0.000 1.096 502 A CA -0.900 51.146 52.037 0.016 0.000 0.684 502 A CB 1.564 20.582 19.000 0.030 0.000 1.282 502 A HN 0.734 nan 8.150 nan 0.000 0.412 503 N N 1.245 119.944 118.700 -0.002 0.000 2.617 503 N HA 0.408 5.154 4.740 0.010 0.000 0.263 503 N C -1.355 174.130 175.510 -0.042 0.000 1.074 503 N CA -0.187 52.850 53.050 -0.022 0.000 0.841 503 N CB 1.518 39.986 38.487 -0.030 0.000 1.221 503 N HN 0.604 nan 8.380 nan 0.000 0.529 504 K N 0.502 120.872 120.400 -0.050 0.000 2.495 504 K HA 0.422 4.748 4.320 0.010 0.000 0.268 504 K C -1.053 175.475 176.600 -0.119 0.000 1.008 504 K CA -0.791 55.462 56.287 -0.057 0.000 0.882 504 K CB 1.563 34.083 32.500 0.033 0.000 1.443 504 K HN 0.354 nan 8.250 nan 0.000 0.447 505 H N 0.735 119.827 119.070 0.038 0.000 2.562 505 H HA 0.267 4.829 4.556 0.010 0.000 0.352 505 H C -0.009 175.337 175.328 0.030 0.000 1.125 505 H CA -0.371 55.700 56.048 0.039 0.000 1.379 505 H CB 0.410 30.197 29.762 0.042 0.000 1.464 505 H HN 0.401 nan 8.280 nan 0.000 0.563 506 I N 0.059 120.708 120.570 0.131 0.000 2.577 506 I HA 0.529 4.706 4.170 0.010 0.000 0.305 506 I C -0.699 175.462 176.117 0.073 0.000 0.986 506 I CA -0.844 60.505 61.300 0.082 0.000 1.189 506 I CB 1.541 39.578 38.000 0.063 0.000 1.355 506 I HN 0.393 nan 8.210 nan 0.000 0.476 507 I N 5.580 126.176 120.570 0.044 0.000 2.418 507 I HA 0.486 4.662 4.170 0.010 0.000 0.287 507 I C -0.495 175.633 176.117 0.019 0.000 1.008 507 I CA -0.874 60.442 61.300 0.026 0.000 1.104 507 I CB 1.918 39.923 38.000 0.008 0.000 1.264 507 I HN 0.556 nan 8.210 nan 0.000 0.438 508 V N 2.601 122.528 119.914 0.022 0.000 2.914 508 V HA 0.927 5.053 4.120 0.010 0.000 0.314 508 V C -0.125 175.974 176.094 0.010 0.000 1.084 508 V CA -0.795 61.507 62.300 0.004 0.000 0.963 508 V CB 1.746 33.525 31.823 -0.073 0.000 1.025 508 V HN 0.729 nan 8.190 nan 0.000 0.432 509 A N 1.576 124.393 122.820 -0.006 0.000 2.309 509 A HA 0.774 5.100 4.320 0.010 0.000 0.298 509 A C -0.129 177.442 177.584 -0.021 0.000 1.165 509 A CA -0.306 51.739 52.037 0.014 0.000 0.821 509 A CB 0.467 19.475 19.000 0.013 0.000 1.102 509 A HN 1.161 nan 8.150 nan 0.000 0.500 510 c N 1.330 119.953 118.600 0.039 0.000 2.561 510 c HA 0.768 5.344 4.570 0.010 0.000 0.319 510 c C 0.076 174.160 174.090 -0.010 0.000 1.198 510 c CA -0.520 55.788 56.329 -0.036 0.000 1.665 510 c CB 1.094 43.560 42.510 -0.072 0.000 2.258 510 c HN 0.947 nan 8.230 nan 0.000 0.493 511 E N 0.122 120.295 120.200 -0.045 0.000 2.343 511 E HA 0.734 5.091 4.350 0.010 0.000 0.270 511 E C -0.123 176.457 176.600 -0.033 0.000 0.895 511 E CA -0.354 56.033 56.400 -0.021 0.000 0.767 511 E CB 2.633 32.327 29.700 -0.010 0.000 1.248 511 E HN 0.992 nan 8.360 nan 0.000 0.440 512 G N 1.341 110.132 108.800 -0.016 0.000 2.427 512 G HA2 0.265 4.232 3.960 0.010 0.000 0.306 512 G HA3 0.265 4.232 3.960 0.010 0.000 0.306 512 G C -1.676 173.226 174.900 0.004 0.000 1.280 512 G CA -0.683 44.409 45.100 -0.014 0.000 0.837 512 G HN 0.347 nan 8.290 nan 0.000 0.482 513 N N 1.245 119.954 118.700 0.015 0.000 2.260 513 N HA 0.568 5.315 4.740 0.010 0.000 0.293 513 N C -2.464 173.074 175.510 0.048 0.000 1.058 513 N CA -0.661 52.406 53.050 0.028 0.000 0.824 513 N CB 2.202 40.707 38.487 0.030 0.000 1.551 513 N HN 0.585 nan 8.380 nan 0.000 0.475 514 P HA 0.064 nan 4.420 nan 0.000 0.269 514 P C -0.870 176.501 177.300 0.118 0.000 1.209 514 P CA -0.063 63.081 63.100 0.073 0.000 0.776 514 P CB 0.675 32.404 31.700 0.049 0.000 0.876 515 Y N 3.188 123.483 120.300 -0.008 0.000 2.585 515 Y HA 0.338 4.895 4.550 0.011 0.000 0.354 515 Y C 0.112 176.011 175.900 -0.001 0.000 1.024 515 Y CA -0.306 57.790 58.100 -0.006 0.000 1.321 515 Y CB -0.120 38.334 38.460 -0.010 0.000 1.151 515 Y HN 0.257 nan 8.280 nan 0.000 0.525 516 V N 3.963 123.770 119.914 -0.178 0.000 3.074 516 V HA 0.756 4.882 4.120 0.010 0.000 0.314 516 V C -2.605 173.366 176.094 -0.204 0.000 1.117 516 V CA -2.834 59.376 62.300 -0.149 0.000 1.014 516 V CB 1.189 32.978 31.823 -0.055 0.000 1.057 516 V HN 0.563 nan 8.190 nan 0.000 0.438 517 P HA 0.395 nan 4.420 nan 0.000 0.271 517 P C 0.387 177.652 177.300 -0.058 0.000 1.220 517 P CA 0.077 63.111 63.100 -0.110 0.000 0.768 517 P CB 1.158 32.821 31.700 -0.062 0.000 0.848 518 V N -0.507 119.386 119.914 -0.035 0.000 3.548 518 V HA 0.307 4.433 4.120 0.010 0.000 0.279 518 V C 0.241 176.403 176.094 0.112 0.000 1.446 518 V CA 0.269 62.582 62.300 0.022 0.000 1.023 518 V CB -1.002 30.825 31.823 0.005 0.000 0.820 518 V HN 0.705 nan 8.190 nan 0.000 0.438 519 H N -0.762 118.296 119.070 -0.020 0.000 2.996 519 H HA 0.634 5.197 4.556 0.011 0.000 0.368 519 H C -1.982 173.365 175.328 0.033 0.000 1.185 519 H CA -0.994 55.066 56.048 0.021 0.000 1.160 519 H CB 1.923 31.687 29.762 0.003 0.000 1.820 519 H HN 0.071 nan 8.280 nan 0.000 0.547 520 F N 3.735 123.405 119.950 -0.468 0.000 2.405 520 F HA 0.254 4.788 4.527 0.011 0.000 0.355 520 F C 0.304 175.681 175.800 -0.705 0.000 1.121 520 F CA -0.285 57.452 58.000 -0.440 0.000 1.112 520 F CB 1.379 40.260 39.000 -0.199 0.000 1.126 520 F HN 0.836 nan 8.300 nan 0.000 0.481 521 D N 3.362 123.239 120.400 -0.872 0.000 2.369 521 D HA 0.440 5.086 4.640 0.010 0.000 0.231 521 D C -0.206 176.014 176.300 -0.134 0.000 0.967 521 D CA 1.192 54.920 54.000 -0.453 0.000 0.905 521 D CB 0.507 41.141 40.800 -0.277 0.000 1.044 521 D HN 0.643 nan 8.370 nan 0.000 0.487 522 A N -1.458 121.212 122.820 -0.251 0.000 2.456 522 A HA 0.639 4.965 4.320 0.010 0.000 0.294 522 A C -1.304 176.280 177.584 -0.001 0.000 1.057 522 A CA -0.595 51.458 52.037 0.027 0.000 0.623 522 A CB 0.841 19.839 19.000 -0.003 0.000 1.338 522 A HN -0.035 nan 8.150 nan 0.000 0.464 523 S N -1.525 114.243 115.700 0.112 0.000 2.595 523 S HA 0.841 5.317 4.470 0.010 0.000 0.281 523 S C -1.009 173.618 174.600 0.044 0.000 1.117 523 S CA -0.203 58.051 58.200 0.091 0.000 0.873 523 S CB 1.814 65.135 63.200 0.202 0.000 1.108 523 S HN 1.835 nan 8.310 nan 0.000 0.477 524 V N 0.000 119.929 119.914 0.025 0.000 2.409 524 V HA 0.000 4.126 4.120 0.010 0.000 0.244 524 V CA 0.000 62.309 62.300 0.016 0.000 1.235 524 V CB 0.000 31.824 31.823 0.001 0.000 1.184 524 V HN 0.000 nan 8.190 nan 0.000 0.556