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 3dob_1_A DATA FIRST_RESID 396 DATA SEQUENCE DVAPLSLGIE TAGGVMTNLI DRNTRIPTKA CKTFTTYADN QPGVSIQVYE DATA SEQUENCE GERAMTRDNH RLGTFELSGI PPAPRGVPQI EVTFNIDANG ILNVSAEDKS DATA SEQUENCE TGKSNRITIQ NEXXXXTQSD IDRMVHEAKQ FEKEDGEQRE RVQARNQLE 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 396 D HA 0.000 nan 4.640 nan 0.000 0.175 396 D C 0.000 176.313 176.300 0.021 0.000 2.045 396 D CA 0.000 54.010 54.000 0.017 0.000 0.868 396 D CB 0.000 40.809 40.800 0.015 0.000 0.688 397 V N -0.160 119.769 119.914 0.024 0.000 3.182 397 V HA 0.992 5.112 4.120 -0.001 0.000 0.308 397 V C -0.474 175.642 176.094 0.036 0.000 1.240 397 V CA -0.863 61.455 62.300 0.030 0.000 1.063 397 V CB 1.522 33.361 31.823 0.028 0.000 1.076 397 V HN 0.701 nan 8.190 nan 0.000 0.446 398 A N 2.209 125.056 122.820 0.045 0.000 2.347 398 A HA 0.690 5.010 4.320 -0.001 0.000 0.287 398 A C -1.276 176.337 177.584 0.050 0.000 1.199 398 A CA -1.084 50.986 52.037 0.055 0.000 0.851 398 A CB 0.062 19.106 19.000 0.073 0.000 1.118 398 A HN 0.841 nan 8.150 nan 0.000 0.525 399 P HA 0.054 nan 4.420 nan 0.000 0.227 399 P C 0.002 177.331 177.300 0.048 0.000 1.161 399 P CA 0.787 63.911 63.100 0.041 0.000 0.788 399 P CB 0.208 31.928 31.700 0.033 0.000 0.822 400 L N -1.012 120.247 121.223 0.060 0.000 2.341 400 L HA 0.359 4.699 4.340 -0.001 0.000 0.267 400 L C 0.404 177.323 176.870 0.081 0.000 1.009 400 L CA -1.044 53.838 54.840 0.070 0.000 0.819 400 L CB 1.895 44.001 42.059 0.078 0.000 1.323 400 L HN -0.340 nan 8.230 nan 0.000 0.425 401 S N 1.831 117.576 115.700 0.076 0.000 2.560 401 S HA 0.398 4.867 4.470 -0.001 0.000 0.284 401 S C -0.344 174.322 174.600 0.110 0.000 1.327 401 S CA -0.194 58.050 58.200 0.074 0.000 1.055 401 S CB 0.139 63.370 63.200 0.051 0.000 0.868 401 S HN 0.258 nan 8.310 nan 0.000 0.506 402 L N 2.301 123.593 121.223 0.115 0.000 2.362 402 L HA 0.819 5.158 4.340 -0.001 0.000 0.275 402 L C 0.571 177.482 176.870 0.069 0.000 0.998 402 L CA -0.325 54.644 54.840 0.214 0.000 0.820 402 L CB 1.980 44.259 42.059 0.367 0.000 1.270 402 L HN 0.840 nan 8.230 nan 0.000 0.415 403 G N 2.418 111.318 108.800 0.167 0.000 2.554 403 G HA2 0.606 4.565 3.960 -0.001 0.000 0.306 403 G HA3 0.606 4.565 3.960 -0.001 0.000 0.306 403 G C -1.721 173.296 174.900 0.195 0.000 1.320 403 G CA -0.603 44.473 45.100 -0.039 0.000 0.800 403 G HN 0.652 nan 8.290 nan 0.000 0.481 404 I N -2.354 118.254 120.570 0.064 0.000 2.846 404 I HA 0.760 4.929 4.170 -0.001 0.000 0.307 404 I C -0.323 175.800 176.117 0.010 0.000 1.053 404 I CA -0.953 60.390 61.300 0.071 0.000 1.050 404 I CB 2.538 40.471 38.000 -0.112 0.000 1.239 404 I HN 0.539 nan 8.210 nan 0.000 0.439 405 E N 3.283 123.502 120.200 0.031 0.000 2.299 405 E HA 0.222 4.572 4.350 -0.001 0.000 0.272 405 E C -0.548 176.002 176.600 -0.082 0.000 1.043 405 E CA -0.277 56.081 56.400 -0.070 0.000 0.895 405 E CB 0.764 30.431 29.700 -0.055 0.000 1.011 405 E HN 0.775 nan 8.360 nan 0.000 0.432 406 T N 0.933 115.451 114.554 -0.060 0.000 2.948 406 T HA 0.605 4.955 4.350 -0.001 0.000 0.285 406 T C 0.215 174.862 174.700 -0.088 0.000 1.019 406 T CA -0.700 61.387 62.100 -0.023 0.000 1.013 406 T CB 1.532 70.454 68.868 0.090 0.000 1.117 406 T HN 0.533 nan 8.240 nan 0.000 0.533 407 A N 0.032 122.779 122.820 -0.121 0.000 2.591 407 A HA 0.440 4.759 4.320 -0.001 0.000 0.244 407 A C 1.603 179.045 177.584 -0.236 0.000 1.031 407 A CA 0.467 52.321 52.037 -0.306 0.000 0.767 407 A CB -1.599 17.108 19.000 -0.490 0.000 0.942 407 A HN 2.421 nan 8.150 nan 0.000 0.514 408 G N 1.240 109.889 108.800 -0.251 0.000 2.134 408 G HA2 0.225 4.185 3.960 -0.001 0.000 0.209 408 G HA3 0.225 4.185 3.960 -0.001 0.000 0.209 408 G C 1.545 176.368 174.900 -0.129 0.000 0.993 408 G CA 0.713 45.716 45.100 -0.162 0.000 0.669 408 G HN 2.856 nan 8.290 nan 0.000 0.519 409 G N -1.940 106.774 108.800 -0.143 0.000 2.198 409 G HA2 0.003 3.962 3.960 -0.001 0.000 0.260 409 G HA3 0.003 3.962 3.960 -0.001 0.000 0.260 409 G C 0.437 175.238 174.900 -0.165 0.000 1.025 409 G CA 0.643 45.650 45.100 -0.155 0.000 0.769 409 G HN 1.653 nan 8.290 nan 0.000 0.507 410 V N 0.687 120.522 119.914 -0.132 0.000 2.583 410 V HA 0.551 4.671 4.120 -0.001 0.000 0.287 410 V C 0.852 176.876 176.094 -0.117 0.000 1.051 410 V CA -0.233 62.004 62.300 -0.105 0.000 1.010 410 V CB 1.624 33.412 31.823 -0.059 0.000 0.988 410 V HN 0.450 nan 8.190 nan 0.000 0.478 411 M N 5.028 124.560 119.600 -0.114 0.000 2.156 411 M HA 0.274 4.753 4.480 -0.001 0.000 0.345 411 M C -0.062 176.222 176.300 -0.027 0.000 1.398 411 M CA 0.652 55.897 55.300 -0.091 0.000 1.148 411 M CB 0.270 32.817 32.600 -0.089 0.000 1.663 411 M HN 0.701 nan 8.290 nan 0.000 0.464 412 T N 5.129 119.688 114.554 0.008 0.000 2.788 412 T HA 0.435 4.784 4.350 -0.001 0.000 0.296 412 T C -0.161 174.555 174.700 0.026 0.000 1.009 412 T CA -0.782 61.351 62.100 0.055 0.000 0.949 412 T CB 0.186 69.161 68.868 0.179 0.000 0.946 412 T HN 0.565 nan 8.240 nan 0.000 0.453 413 N N 2.749 121.443 118.700 -0.010 0.000 2.525 413 N HA 0.250 4.990 4.740 -0.001 0.000 0.271 413 N C 0.492 175.925 175.510 -0.130 0.000 1.194 413 N CA -0.587 52.422 53.050 -0.070 0.000 0.964 413 N CB 1.009 39.472 38.487 -0.041 0.000 1.126 413 N HN 0.338 nan 8.380 nan 0.000 0.452 414 L N 0.873 121.913 121.223 -0.305 0.000 2.547 414 L HA 0.395 4.734 4.340 -0.001 0.000 0.218 414 L C 0.446 177.205 176.870 -0.186 0.000 1.048 414 L CA 0.745 55.379 54.840 -0.343 0.000 0.859 414 L CB 0.073 41.631 42.059 -0.835 0.000 1.128 414 L HN 0.445 nan 8.230 nan 0.000 0.483 415 I N 0.463 120.948 120.570 -0.142 0.000 2.447 415 I HA 0.231 4.401 4.170 -0.001 0.000 0.287 415 I C -0.864 175.260 176.117 0.011 0.000 1.023 415 I CA -0.717 60.575 61.300 -0.013 0.000 1.083 415 I CB 2.227 40.271 38.000 0.074 0.000 1.245 415 I HN -0.103 nan 8.210 nan 0.000 0.434 416 D N 5.329 125.737 120.400 0.013 0.000 2.313 416 D HA 0.184 4.824 4.640 -0.001 0.000 0.247 416 D C 0.264 176.585 176.300 0.034 0.000 1.094 416 D CA -0.426 53.587 54.000 0.021 0.000 0.925 416 D CB 0.915 41.724 40.800 0.014 0.000 1.188 416 D HN 0.501 nan 8.370 nan 0.000 0.430 417 R N 1.014 121.537 120.500 0.038 0.000 2.679 417 R HA 0.058 4.397 4.340 -0.001 0.000 0.268 417 R C 0.011 176.331 176.300 0.035 0.000 1.044 417 R CA -0.199 55.927 56.100 0.042 0.000 1.105 417 R CB 0.139 30.465 30.300 0.043 0.000 0.989 417 R HN 0.291 nan 8.270 nan 0.000 0.447 418 N N -0.898 117.823 118.700 0.035 0.000 2.909 418 N HA -0.153 4.586 4.740 -0.001 0.000 0.242 418 N C -1.016 174.511 175.510 0.028 0.000 0.975 418 N CA 1.709 54.776 53.050 0.030 0.000 0.921 418 N CB -1.792 36.710 38.487 0.026 0.000 1.112 418 N HN 0.818 nan 8.380 nan 0.000 0.581 419 T N 2.223 116.796 114.554 0.032 0.000 2.867 419 T HA 0.042 4.392 4.350 -0.001 0.000 0.297 419 T C 1.002 175.722 174.700 0.033 0.000 0.989 419 T CA -0.177 61.942 62.100 0.032 0.000 1.159 419 T CB 0.943 69.833 68.868 0.037 0.000 0.928 419 T HN 0.003 nan 8.240 nan 0.000 0.538 420 R N 2.664 123.181 120.500 0.028 0.000 2.570 420 R HA 0.196 4.536 4.340 -0.001 0.000 0.277 420 R C 0.500 176.819 176.300 0.031 0.000 1.039 420 R CA -0.007 56.109 56.100 0.027 0.000 1.065 420 R CB 0.183 30.496 30.300 0.022 0.000 0.964 420 R HN 0.716 nan 8.270 nan 0.000 0.428 421 I N 0.823 121.411 120.570 0.030 0.000 2.648 421 I HA 0.544 4.714 4.170 -0.001 0.000 0.304 421 I C -2.155 173.977 176.117 0.025 0.000 1.009 421 I CA -2.752 58.567 61.300 0.032 0.000 1.114 421 I CB 1.978 39.999 38.000 0.035 0.000 1.293 421 I HN 0.346 nan 8.210 nan 0.000 0.449 422 P HA 0.244 nan 4.420 nan 0.000 0.271 422 P C -0.562 176.759 177.300 0.036 0.000 1.218 422 P CA 0.058 63.176 63.100 0.030 0.000 0.780 422 P CB 1.340 33.054 31.700 0.024 0.000 0.901 423 T N 0.196 114.778 114.554 0.047 0.000 2.868 423 T HA 0.510 4.859 4.350 -0.001 0.000 0.306 423 T C -1.704 173.040 174.700 0.072 0.000 1.224 423 T CA -0.734 61.398 62.100 0.054 0.000 1.012 423 T CB 1.486 70.387 68.868 0.055 0.000 1.221 423 T HN 0.520 nan 8.240 nan 0.000 0.499 424 K N 1.402 121.845 120.400 0.072 0.000 2.513 424 K HA 0.784 5.104 4.320 -0.001 0.000 0.251 424 K C -1.798 174.854 176.600 0.087 0.000 0.939 424 K CA -0.677 55.664 56.287 0.089 0.000 0.793 424 K CB 1.739 34.281 32.500 0.070 0.000 1.241 424 K HN 0.769 nan 8.250 nan 0.000 0.431 425 A N 2.198 125.088 122.820 0.116 0.000 2.539 425 A HA 0.755 5.075 4.320 -0.001 0.000 0.296 425 A C -1.709 175.943 177.584 0.113 0.000 1.073 425 A CA -0.708 51.379 52.037 0.084 0.000 0.700 425 A CB 1.727 20.751 19.000 0.041 0.000 1.296 425 A HN 0.782 nan 8.150 nan 0.000 0.405 426 C N 0.930 120.280 119.300 0.083 0.000 2.985 426 C HA 0.834 5.294 4.460 -0.001 0.000 0.314 426 C C -1.013 174.019 174.990 0.070 0.000 1.215 426 C CA -0.494 58.593 59.018 0.114 0.000 1.414 426 C CB 1.140 28.942 27.740 0.104 0.000 1.842 426 C HN 0.938 nan 8.230 nan 0.000 0.477 427 K N 2.168 122.632 120.400 0.107 0.000 2.480 427 K HA 0.593 4.913 4.320 -0.001 0.000 0.258 427 K C -1.119 175.458 176.600 -0.038 0.000 0.990 427 K CA -0.527 55.727 56.287 -0.054 0.000 0.857 427 K CB 2.296 34.639 32.500 -0.262 0.000 1.384 427 K HN 0.619 nan 8.250 nan 0.000 0.446 428 T N 1.857 116.295 114.554 -0.195 0.000 2.744 428 T HA 0.456 4.805 4.350 -0.001 0.000 0.291 428 T C -0.614 173.913 174.700 -0.288 0.000 0.957 428 T CA -0.323 61.721 62.100 -0.093 0.000 1.002 428 T CB -0.006 68.828 68.868 -0.057 0.000 0.919 428 T HN 0.217 nan 8.240 nan 0.000 0.468 429 F N 0.945 120.910 119.950 0.026 0.000 2.525 429 F HA 0.803 5.330 4.527 -0.000 0.000 0.346 429 F C 1.062 176.878 175.800 0.027 0.000 1.072 429 F CA -0.642 57.372 58.000 0.024 0.000 1.033 429 F CB 1.970 40.984 39.000 0.024 0.000 1.324 429 F HN 0.467 nan 8.300 nan 0.000 0.491 430 T N -1.356 113.340 114.554 0.237 0.000 2.665 430 T HA 0.367 4.717 4.350 -0.001 0.000 0.303 430 T C -1.258 173.523 174.700 0.136 0.000 1.334 430 T CA -0.595 61.587 62.100 0.138 0.000 1.011 430 T CB 0.853 69.770 68.868 0.081 0.000 1.573 430 T HN 0.756 nan 8.240 nan 0.000 0.492 431 T N 0.552 115.166 114.554 0.100 0.000 2.910 431 T HA 0.356 4.706 4.350 -0.001 0.000 0.293 431 T C 0.515 175.297 174.700 0.136 0.000 1.015 431 T CA -0.405 61.757 62.100 0.105 0.000 1.094 431 T CB 0.833 69.740 68.868 0.065 0.000 0.968 431 T HN 0.588 nan 8.240 nan 0.000 0.521 432 Y N 1.973 122.287 120.300 0.023 0.000 2.420 432 Y HA 0.486 5.035 4.550 -0.001 0.000 0.292 432 Y C 0.768 176.674 175.900 0.011 0.000 1.119 432 Y CA 0.205 58.316 58.100 0.017 0.000 1.229 432 Y CB -0.221 38.246 38.460 0.012 0.000 1.026 432 Y HN 0.978 nan 8.280 nan 0.000 0.554 433 A N -0.097 122.684 122.820 -0.065 0.000 2.435 433 A HA 0.443 4.762 4.320 -0.001 0.000 0.304 433 A C -1.210 176.337 177.584 -0.061 0.000 1.064 433 A CA -0.826 51.131 52.037 -0.133 0.000 0.727 433 A CB 0.502 19.475 19.000 -0.045 0.000 1.284 433 A HN 0.131 nan 8.150 nan 0.000 0.415 434 D N 2.132 122.488 120.400 -0.073 0.000 2.525 434 D HA 0.054 4.694 4.640 -0.001 0.000 0.235 434 D C 0.402 176.691 176.300 -0.018 0.000 1.137 434 D CA 1.318 55.294 54.000 -0.041 0.000 0.868 434 D CB 0.170 40.945 40.800 -0.043 0.000 1.180 434 D HN 0.531 nan 8.370 nan 0.000 0.465 435 N N 0.663 119.358 118.700 -0.008 0.000 2.778 435 N HA -0.262 4.477 4.740 -0.001 0.000 0.249 435 N C 0.055 175.571 175.510 0.009 0.000 1.069 435 N CA 0.599 53.649 53.050 0.001 0.000 0.831 435 N CB -1.113 37.373 38.487 -0.001 0.000 1.142 435 N HN 0.668 nan 8.380 nan 0.000 0.573 436 Q N 1.659 121.468 119.800 0.014 0.000 2.262 436 Q HA 0.005 4.345 4.340 -0.001 0.000 0.298 436 Q C -1.138 174.877 176.000 0.024 0.000 1.083 436 Q CA -0.789 55.030 55.803 0.026 0.000 0.962 436 Q CB 0.833 29.597 28.738 0.043 0.000 1.104 436 Q HN 0.142 nan 8.270 nan 0.000 0.376 437 P HA 0.075 nan 4.420 nan 0.000 0.227 437 P C -0.012 177.301 177.300 0.021 0.000 1.161 437 P CA 0.657 63.769 63.100 0.020 0.000 0.788 437 P CB 0.478 32.188 31.700 0.016 0.000 0.822 438 G N -0.817 107.996 108.800 0.021 0.000 2.623 438 G HA2 0.524 4.483 3.960 -0.001 0.000 0.290 438 G HA3 0.524 4.483 3.960 -0.001 0.000 0.290 438 G C -1.609 173.296 174.900 0.009 0.000 1.437 438 G CA -0.399 44.710 45.100 0.015 0.000 0.798 438 G HN 0.032 nan 8.290 nan 0.000 0.488 439 V N -2.121 117.786 119.914 -0.011 0.000 2.914 439 V HA 0.917 5.037 4.120 -0.001 0.000 0.314 439 V C -0.215 175.819 176.094 -0.100 0.000 1.084 439 V CA -0.970 61.305 62.300 -0.042 0.000 0.963 439 V CB 1.730 33.529 31.823 -0.039 0.000 1.025 439 V HN 0.839 nan 8.190 nan 0.000 0.432 440 S N 4.585 120.209 115.700 -0.127 0.000 2.437 440 S HA 0.667 5.137 4.470 -0.001 0.000 0.305 440 S C -0.354 174.075 174.600 -0.285 0.000 1.109 440 S CA -0.494 57.592 58.200 -0.191 0.000 1.099 440 S CB 1.057 64.183 63.200 -0.124 0.000 1.004 440 S HN 0.647 nan 8.310 nan 0.000 0.475 441 I N 3.675 123.936 120.570 -0.516 0.000 2.287 441 I HA 0.223 4.392 4.170 -0.001 0.000 0.290 441 I C 0.127 176.005 176.117 -0.398 0.000 1.069 441 I CA -0.085 60.858 61.300 -0.595 0.000 1.237 441 I CB 0.085 37.393 38.000 -1.153 0.000 1.418 441 I HN 0.619 nan 8.210 nan 0.000 0.481 442 Q N 5.393 125.087 119.800 -0.177 0.000 2.372 442 Q HA 0.445 4.785 4.340 -0.001 0.000 0.259 442 Q C -0.672 175.348 176.000 0.033 0.000 0.993 442 Q CA -0.570 55.192 55.803 -0.067 0.000 0.854 442 Q CB 2.635 31.424 28.738 0.086 0.000 1.231 442 Q HN 0.378 nan 8.270 nan 0.000 0.462 443 V N 3.996 123.860 119.914 -0.083 0.000 2.406 443 V HA 0.301 4.421 4.120 -0.001 0.000 0.272 443 V C -0.713 175.304 176.094 -0.128 0.000 1.043 443 V CA -0.305 62.014 62.300 0.030 0.000 0.915 443 V CB -0.121 31.680 31.823 -0.036 0.000 0.988 443 V HN 0.615 nan 8.190 nan 0.000 0.466 444 Y N 2.343 122.696 120.300 0.088 0.000 2.562 444 Y HA 0.577 5.127 4.550 -0.000 0.000 0.343 444 Y C 0.194 176.162 175.900 0.113 0.000 1.025 444 Y CA -0.790 57.344 58.100 0.057 0.000 1.082 444 Y CB 2.078 40.554 38.460 0.027 0.000 1.264 444 Y HN 0.556 nan 8.280 nan 0.000 0.478 445 E N 0.957 121.324 120.200 0.278 0.000 2.210 445 E HA 0.651 5.000 4.350 -0.001 0.000 0.266 445 E C -0.620 176.105 176.600 0.209 0.000 0.883 445 E CA -0.469 56.066 56.400 0.225 0.000 0.761 445 E CB 1.715 31.543 29.700 0.214 0.000 1.156 445 E HN 0.891 nan 8.360 nan 0.000 0.412 446 G N 2.626 111.515 108.800 0.148 0.000 2.351 446 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.353 446 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.353 446 G C -0.300 174.646 174.900 0.076 0.000 1.358 446 G CA -0.637 44.529 45.100 0.111 0.000 0.995 446 G HN 0.459 nan 8.290 nan 0.000 0.611 447 E N -0.229 120.006 120.200 0.059 0.000 2.481 447 E HA 0.122 4.472 4.350 -0.001 0.000 0.198 447 E C 1.102 177.720 176.600 0.029 0.000 1.027 447 E CA 0.099 56.526 56.400 0.044 0.000 0.900 447 E CB 0.336 30.064 29.700 0.048 0.000 0.993 447 E HN 0.375 nan 8.360 nan 0.000 0.482 448 R N 0.338 120.849 120.500 0.018 0.000 2.560 448 R HA 0.416 4.756 4.340 -0.001 0.000 0.270 448 R C 1.100 177.384 176.300 -0.027 0.000 1.074 448 R CA 0.124 56.221 56.100 -0.005 0.000 1.140 448 R CB 0.475 30.757 30.300 -0.030 0.000 1.073 448 R HN -0.003 nan 8.270 nan 0.000 0.527 449 A N 2.098 124.899 122.820 -0.031 0.000 1.968 449 A HA 0.017 4.337 4.320 -0.001 0.000 0.217 449 A C 0.635 178.174 177.584 -0.074 0.000 1.169 449 A CA 1.093 53.106 52.037 -0.040 0.000 0.638 449 A CB 0.040 19.024 19.000 -0.026 0.000 0.812 449 A HN 0.425 nan 8.150 nan 0.000 0.446 450 M N -0.172 119.370 119.600 -0.097 0.000 2.364 450 M HA 0.221 4.700 4.480 -0.001 0.000 0.334 450 M C 1.323 177.500 176.300 -0.206 0.000 1.107 450 M CA 0.196 55.412 55.300 -0.141 0.000 0.988 450 M CB 0.870 33.397 32.600 -0.121 0.000 1.673 450 M HN 0.380 nan 8.290 nan 0.000 0.441 451 T N -0.411 113.938 114.554 -0.342 0.000 2.881 451 T HA -0.151 4.199 4.350 -0.001 0.000 0.270 451 T C 1.436 175.881 174.700 -0.425 0.000 1.068 451 T CA 1.130 62.829 62.100 -0.669 0.000 1.131 451 T CB -0.381 67.686 68.868 -1.335 0.000 0.871 451 T HN 0.811 nan 8.240 nan 0.000 0.479 452 R N 1.361 121.725 120.500 -0.227 0.000 2.241 452 R HA 0.009 4.349 4.340 -0.001 0.000 0.224 452 R C 1.054 177.325 176.300 -0.048 0.000 1.101 452 R CA 1.513 57.560 56.100 -0.089 0.000 0.995 452 R CB -0.391 29.861 30.300 -0.079 0.000 0.870 452 R HN 0.292 nan 8.270 nan 0.000 0.463 453 D N -0.161 120.193 120.400 -0.077 0.000 2.349 453 D HA 0.119 4.758 4.640 -0.001 0.000 0.214 453 D C -0.255 176.046 176.300 0.001 0.000 1.063 453 D CA 0.120 54.085 54.000 -0.058 0.000 0.847 453 D CB 0.164 40.900 40.800 -0.107 0.000 0.933 453 D HN 0.194 nan 8.370 nan 0.000 0.513 454 N N -0.192 118.531 118.700 0.038 0.000 2.813 454 N HA 0.165 4.904 4.740 -0.001 0.000 0.320 454 N C -0.629 175.068 175.510 0.312 0.000 1.315 454 N CA -0.469 52.673 53.050 0.153 0.000 0.871 454 N CB 0.686 39.251 38.487 0.130 0.000 1.241 454 N HN -0.013 nan 8.380 nan 0.000 0.602 455 H N 0.052 119.270 119.070 0.246 0.000 2.587 455 H HA 0.338 4.893 4.556 -0.001 0.000 0.325 455 H C -0.459 174.890 175.328 0.034 0.000 1.012 455 H CA -0.603 55.534 56.048 0.148 0.000 1.213 455 H CB 0.702 30.505 29.762 0.068 0.000 1.431 455 H HN 0.239 nan 8.280 nan 0.000 0.492 456 R N 5.041 125.155 120.500 -0.643 0.000 2.449 456 R HA 0.082 4.422 4.340 -0.001 0.000 0.296 456 R C 0.304 176.147 176.300 -0.763 0.000 1.047 456 R CA 0.085 55.584 56.100 -1.002 0.000 1.018 456 R CB 0.377 30.132 30.300 -0.908 0.000 0.962 456 R HN 0.829 nan 8.270 nan 0.000 0.428 457 L N 2.834 123.760 121.223 -0.494 0.000 2.253 457 L HA 0.314 4.654 4.340 -0.001 0.000 0.205 457 L C 1.083 177.830 176.870 -0.205 0.000 1.078 457 L CA 0.619 55.307 54.840 -0.253 0.000 0.805 457 L CB 0.353 42.347 42.059 -0.109 0.000 0.963 457 L HN 0.872 nan 8.230 nan 0.000 0.459 458 G N -1.443 107.221 108.800 -0.228 0.000 2.368 458 G HA2 0.446 4.406 3.960 -0.001 0.000 0.293 458 G HA3 0.446 4.406 3.960 -0.001 0.000 0.293 458 G C -1.464 173.368 174.900 -0.114 0.000 1.467 458 G CA -0.407 44.614 45.100 -0.131 0.000 0.804 458 G HN -0.245 nan 8.290 nan 0.000 0.535 459 T N 0.172 114.703 114.554 -0.039 0.000 2.933 459 T HA 0.757 5.106 4.350 -0.001 0.000 0.305 459 T C -1.072 173.685 174.700 0.095 0.000 1.092 459 T CA -0.352 61.719 62.100 -0.048 0.000 1.008 459 T CB 1.420 70.239 68.868 -0.082 0.000 1.102 459 T HN 1.185 nan 8.240 nan 0.000 0.469 460 F N -0.516 119.395 119.950 -0.065 0.000 2.685 460 F HA 0.885 5.411 4.527 -0.001 0.000 0.315 460 F C -1.004 174.774 175.800 -0.037 0.000 1.126 460 F CA -1.214 56.756 58.000 -0.051 0.000 0.950 460 F CB 1.283 40.250 39.000 -0.054 0.000 1.360 460 F HN 0.199 nan 8.300 nan 0.000 0.469 461 E N 1.593 121.849 120.200 0.095 0.000 2.195 461 E HA 0.517 4.867 4.350 -0.001 0.000 0.271 461 E C -1.705 174.951 176.600 0.094 0.000 0.923 461 E CA -0.805 55.594 56.400 -0.001 0.000 0.790 461 E CB 2.813 32.527 29.700 0.024 0.000 1.155 461 E HN 0.707 nan 8.360 nan 0.000 0.402 462 L N 1.682 122.916 121.223 0.019 0.000 2.345 462 L HA 0.319 4.659 4.340 -0.001 0.000 0.274 462 L C -0.860 176.032 176.870 0.037 0.000 0.999 462 L CA -0.088 54.793 54.840 0.068 0.000 0.849 462 L CB 1.206 43.310 42.059 0.076 0.000 1.220 462 L HN 0.312 nan 8.230 nan 0.000 0.422 463 S N 2.409 118.135 115.700 0.043 0.000 2.722 463 S HA 0.801 5.271 4.470 -0.001 0.000 0.292 463 S C 0.655 175.274 174.600 0.031 0.000 1.135 463 S CA -0.127 58.092 58.200 0.031 0.000 1.003 463 S CB 1.556 64.772 63.200 0.028 0.000 1.067 463 S HN 1.123 nan 8.310 nan 0.000 0.546 464 G N 0.727 109.542 108.800 0.025 0.000 2.149 464 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.235 464 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.235 464 G C -0.155 174.760 174.900 0.025 0.000 1.018 464 G CA -0.454 44.660 45.100 0.023 0.000 0.728 464 G HN 0.605 nan 8.290 nan 0.000 0.508 465 I N 1.589 122.175 120.570 0.026 0.000 2.517 465 I HA 0.199 4.369 4.170 -0.001 0.000 0.285 465 I C -1.429 174.701 176.117 0.022 0.000 1.106 465 I CA -1.838 59.479 61.300 0.027 0.000 1.402 465 I CB 0.729 38.747 38.000 0.031 0.000 1.399 465 I HN -0.060 nan 8.210 nan 0.000 0.535 466 P HA 0.090 nan 4.420 nan 0.000 0.269 466 P C -2.382 174.927 177.300 0.014 0.000 1.215 466 P CA -0.904 62.205 63.100 0.016 0.000 0.780 466 P CB -0.294 31.416 31.700 0.015 0.000 0.898 467 P HA 0.246 nan 4.420 nan 0.000 0.267 467 P C -0.990 176.313 177.300 0.006 0.000 1.205 467 P CA 0.441 63.545 63.100 0.008 0.000 0.765 467 P CB 0.354 32.057 31.700 0.005 0.000 0.828 468 A N 4.613 127.436 122.820 0.005 0.000 2.610 468 A HA 0.735 5.055 4.320 -0.001 0.000 0.291 468 A C -3.019 174.563 177.584 -0.003 0.000 1.086 468 A CA -1.698 50.340 52.037 0.003 0.000 0.677 468 A CB 0.732 19.736 19.000 0.008 0.000 1.278 468 A HN 0.242 nan 8.150 nan 0.000 0.414 469 P HA 0.268 nan 4.420 nan 0.000 0.269 469 P C -0.517 176.772 177.300 -0.018 0.000 1.215 469 P CA -0.303 62.787 63.100 -0.017 0.000 0.780 469 P CB 0.332 32.022 31.700 -0.017 0.000 0.898 470 R N 1.538 122.016 120.500 -0.037 0.000 2.583 470 R HA 0.240 4.580 4.340 -0.001 0.000 0.274 470 R C 0.835 177.123 176.300 -0.019 0.000 0.998 470 R CA 0.498 56.573 56.100 -0.041 0.000 1.081 470 R CB -1.184 29.054 30.300 -0.104 0.000 0.940 470 R HN 0.777 nan 8.270 nan 0.000 0.413 471 G N 1.413 110.217 108.800 0.006 0.000 2.176 471 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 471 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 471 G C 0.465 175.373 174.900 0.013 0.000 0.979 471 G CA 0.158 45.267 45.100 0.015 0.000 0.641 471 G HN 0.473 nan 8.290 nan 0.000 0.530 472 V N 1.015 120.936 119.914 0.012 0.000 2.575 472 V HA 0.128 4.248 4.120 -0.001 0.000 0.242 472 V C -0.649 175.457 176.094 0.020 0.000 1.045 472 V CA 1.441 63.748 62.300 0.011 0.000 1.065 472 V CB -0.474 31.352 31.823 0.006 0.000 0.717 472 V HN 0.315 nan 8.190 nan 0.000 0.467 473 P HA 0.098 nan 4.420 nan 0.000 0.266 473 P C -0.717 176.611 177.300 0.047 0.000 1.195 473 P CA 0.536 63.659 63.100 0.038 0.000 0.768 473 P CB 0.151 31.877 31.700 0.045 0.000 0.838 474 Q N 2.251 122.080 119.800 0.048 0.000 2.368 474 Q HA 0.475 4.815 4.340 -0.001 0.000 0.263 474 Q C -0.583 175.464 176.000 0.078 0.000 1.009 474 Q CA -0.235 55.602 55.803 0.055 0.000 0.818 474 Q CB 1.311 30.072 28.738 0.038 0.000 1.239 474 Q HN 0.398 nan 8.270 nan 0.000 0.464 475 I N 2.493 123.132 120.570 0.115 0.000 2.390 475 I HA 0.252 4.421 4.170 -0.001 0.000 0.283 475 I C -0.086 176.155 176.117 0.205 0.000 1.016 475 I CA -0.515 60.872 61.300 0.146 0.000 1.151 475 I CB 1.255 39.347 38.000 0.152 0.000 1.293 475 I HN 0.503 nan 8.210 nan 0.000 0.458 476 E N 5.293 125.594 120.200 0.168 0.000 2.223 476 E HA 0.341 4.691 4.350 -0.001 0.000 0.282 476 E C -0.813 175.926 176.600 0.231 0.000 1.046 476 E CA -0.359 56.153 56.400 0.186 0.000 0.857 476 E CB 2.226 32.000 29.700 0.124 0.000 1.055 476 E HN 0.285 nan 8.360 nan 0.000 0.409 477 V N 3.743 123.850 119.914 0.322 0.000 2.384 477 V HA 0.232 4.351 4.120 -0.001 0.000 0.287 477 V C -0.076 176.218 176.094 0.333 0.000 1.020 477 V CA -0.571 61.921 62.300 0.320 0.000 0.850 477 V CB 1.831 33.811 31.823 0.261 0.000 0.987 477 V HN 0.660 nan 8.190 nan 0.000 0.436 478 T N 5.706 120.445 114.554 0.309 0.000 2.779 478 T HA 0.605 4.955 4.350 -0.001 0.000 0.280 478 T C -0.714 174.238 174.700 0.420 0.000 0.987 478 T CA -0.193 62.083 62.100 0.295 0.000 0.966 478 T CB 0.724 69.696 68.868 0.172 0.000 0.933 478 T HN 0.252 nan 8.240 nan 0.000 0.442 479 F N 3.056 123.056 119.950 0.084 0.000 2.404 479 F HA 0.478 5.004 4.527 -0.000 0.000 0.354 479 F C 0.627 176.456 175.800 0.048 0.000 1.122 479 F CA -1.644 56.395 58.000 0.066 0.000 1.080 479 F CB 1.009 40.051 39.000 0.069 0.000 1.131 479 F HN 0.481 nan 8.300 nan 0.000 0.471 480 N N 4.106 122.885 118.700 0.131 0.000 2.448 480 N HA 0.574 5.314 4.740 -0.001 0.000 0.279 480 N C -1.579 173.959 175.510 0.047 0.000 1.025 480 N CA -0.334 52.766 53.050 0.084 0.000 0.898 480 N CB 0.976 39.490 38.487 0.046 0.000 1.303 480 N HN 0.453 nan 8.380 nan 0.000 0.495 481 I N 2.413 123.021 120.570 0.065 0.000 2.354 481 I HA 0.302 4.471 4.170 -0.001 0.000 0.292 481 I C -0.194 175.942 176.117 0.031 0.000 0.989 481 I CA -1.023 60.303 61.300 0.043 0.000 1.188 481 I CB 1.298 39.336 38.000 0.062 0.000 1.342 481 I HN 0.617 nan 8.210 nan 0.000 0.457 482 D N 5.346 125.756 120.400 0.016 0.000 2.466 482 D HA 0.291 4.931 4.640 -0.001 0.000 0.262 482 D C 1.051 177.359 176.300 0.014 0.000 1.177 482 D CA -0.650 53.357 54.000 0.013 0.000 1.035 482 D CB 1.001 41.803 40.800 0.004 0.000 1.105 482 D HN 0.494 nan 8.370 nan 0.000 0.551 483 A N -0.139 122.687 122.820 0.011 0.000 2.125 483 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 483 A C 1.419 179.009 177.584 0.009 0.000 1.156 483 A CA 0.981 53.024 52.037 0.011 0.000 0.671 483 A CB -0.744 18.261 19.000 0.009 0.000 0.794 483 A HN 0.531 nan 8.150 nan 0.000 0.459 484 N N -0.838 117.865 118.700 0.006 0.000 2.398 484 N HA 0.152 4.892 4.740 -0.001 0.000 0.188 484 N C 1.148 176.661 175.510 0.005 0.000 1.122 484 N CA 0.980 54.032 53.050 0.004 0.000 0.866 484 N CB 0.325 38.811 38.487 -0.001 0.000 0.970 484 N HN 0.612 nan 8.380 nan 0.000 0.462 485 G N 0.788 109.593 108.800 0.009 0.000 2.143 485 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.249 485 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.249 485 G C 0.050 174.954 174.900 0.006 0.000 0.981 485 G CA -0.297 44.810 45.100 0.013 0.000 0.665 485 G HN 0.316 nan 8.290 nan 0.000 0.528 486 I N 0.780 121.348 120.570 -0.002 0.000 2.416 486 I HA 0.338 4.507 4.170 -0.001 0.000 0.288 486 I C 0.450 176.554 176.117 -0.023 0.000 1.051 486 I CA -0.627 60.664 61.300 -0.015 0.000 1.375 486 I CB 1.181 39.168 38.000 -0.021 0.000 1.407 486 I HN 0.130 nan 8.210 nan 0.000 0.516 487 L N 8.808 130.007 121.223 -0.042 0.000 2.272 487 L HA 0.393 4.733 4.340 -0.001 0.000 0.289 487 L C -0.422 176.373 176.870 -0.125 0.000 1.032 487 L CA 0.020 54.816 54.840 -0.074 0.000 0.810 487 L CB 0.560 42.568 42.059 -0.086 0.000 1.205 487 L HN 0.471 nan 8.230 nan 0.000 0.422 488 N N 4.349 122.975 118.700 -0.122 0.000 2.419 488 N HA 0.404 5.144 4.740 -0.001 0.000 0.277 488 N C -1.340 174.044 175.510 -0.210 0.000 1.006 488 N CA -0.393 52.565 53.050 -0.152 0.000 0.923 488 N CB 2.372 40.798 38.487 -0.103 0.000 1.140 488 N HN 0.368 nan 8.380 nan 0.000 0.488 489 V N 1.909 121.663 119.914 -0.267 0.000 2.384 489 V HA 0.335 4.455 4.120 -0.001 0.000 0.287 489 V C -0.070 175.961 176.094 -0.105 0.000 1.020 489 V CA -0.470 61.687 62.300 -0.239 0.000 0.850 489 V CB 1.400 33.005 31.823 -0.363 0.000 0.987 489 V HN 0.578 nan 8.190 nan 0.000 0.436 490 S N 3.249 118.973 115.700 0.039 0.000 2.503 490 S HA 0.892 5.362 4.470 -0.001 0.000 0.301 490 S C -0.175 174.568 174.600 0.238 0.000 1.087 490 S CA -0.551 57.678 58.200 0.049 0.000 1.042 490 S CB 1.958 65.173 63.200 0.024 0.000 1.043 490 S HN 1.042 nan 8.310 nan 0.000 0.489 491 A N 2.255 125.249 122.820 0.289 0.000 2.371 491 A HA 0.775 5.095 4.320 -0.001 0.000 0.311 491 A C -0.686 177.005 177.584 0.178 0.000 1.068 491 A CA -0.781 51.416 52.037 0.267 0.000 0.744 491 A CB 1.045 20.221 19.000 0.294 0.000 1.239 491 A HN 0.868 nan 8.150 nan 0.000 0.435 492 E N 1.613 121.897 120.200 0.139 0.000 2.292 492 E HA 0.468 4.817 4.350 -0.001 0.000 0.272 492 E C -1.538 175.117 176.600 0.092 0.000 0.881 492 E CA -0.696 55.765 56.400 0.102 0.000 0.754 492 E CB 1.731 31.477 29.700 0.077 0.000 1.201 492 E HN 0.398 nan 8.360 nan 0.000 0.425 493 D N 3.003 123.448 120.400 0.076 0.000 2.325 493 D HA 0.088 4.727 4.640 -0.001 0.000 0.251 493 D C 0.550 176.882 176.300 0.053 0.000 1.196 493 D CA -0.092 53.947 54.000 0.065 0.000 0.866 493 D CB 1.179 42.012 40.800 0.056 0.000 1.101 493 D HN 0.483 nan 8.370 nan 0.000 0.476 494 K N 1.689 122.121 120.400 0.052 0.000 2.152 494 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 494 K C 1.723 178.342 176.600 0.033 0.000 1.048 494 K CA 1.386 57.698 56.287 0.042 0.000 0.933 494 K CB 0.060 32.584 32.500 0.039 0.000 0.721 494 K HN 0.521 nan 8.250 nan 0.000 0.447 495 S N -0.316 115.403 115.700 0.032 0.000 2.441 495 S HA -0.069 4.401 4.470 -0.001 0.000 0.224 495 S C 2.025 176.639 174.600 0.024 0.000 1.043 495 S CA 1.120 59.335 58.200 0.025 0.000 0.948 495 S CB -0.091 63.122 63.200 0.022 0.000 0.810 495 S HN 0.331 nan 8.310 nan 0.000 0.504 496 T N -2.832 111.738 114.554 0.027 0.000 3.057 496 T HA 0.419 4.768 4.350 -0.001 0.000 0.254 496 T C 1.776 176.491 174.700 0.025 0.000 1.094 496 T CA 0.916 63.031 62.100 0.025 0.000 1.088 496 T CB -0.504 68.379 68.868 0.026 0.000 0.934 496 T HN 1.252 nan 8.240 nan 0.000 0.497 497 G N 1.758 110.576 108.800 0.030 0.000 2.175 497 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.265 497 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.265 497 G C 0.032 174.952 174.900 0.033 0.000 0.979 497 G CA 0.400 45.519 45.100 0.030 0.000 0.663 497 G HN 0.681 nan 8.290 nan 0.000 0.533 498 K N 0.834 121.256 120.400 0.036 0.000 2.448 498 K HA 0.468 4.788 4.320 -0.001 0.000 0.278 498 K C 0.147 176.779 176.600 0.054 0.000 1.009 498 K CA 0.534 56.845 56.287 0.040 0.000 0.995 498 K CB 0.653 33.178 32.500 0.040 0.000 0.917 498 K HN 0.199 nan 8.250 nan 0.000 0.481 499 S N 1.920 117.651 115.700 0.051 0.000 2.549 499 S HA 0.501 4.970 4.470 -0.001 0.000 0.280 499 S C -1.111 173.520 174.600 0.053 0.000 1.109 499 S CA -0.962 57.271 58.200 0.055 0.000 0.905 499 S CB 1.687 64.902 63.200 0.026 0.000 1.081 499 S HN 0.635 nan 8.310 nan 0.000 0.477 500 N N 0.843 119.581 118.700 0.063 0.000 2.823 500 N HA 0.547 5.287 4.740 -0.001 0.000 0.251 500 N C -1.525 173.786 175.510 -0.333 0.000 1.392 500 N CA -0.666 52.362 53.050 -0.037 0.000 0.864 500 N CB 1.974 40.552 38.487 0.151 0.000 1.481 500 N HN 0.730 nan 8.380 nan 0.000 0.508 501 R N 1.542 121.623 120.500 -0.698 0.000 2.680 501 R HA 0.666 5.006 4.340 -0.001 0.000 0.269 501 R C -1.595 174.148 176.300 -0.929 0.000 1.026 501 R CA -0.640 54.988 56.100 -0.787 0.000 0.889 501 R CB 1.325 31.418 30.300 -0.345 0.000 1.241 501 R HN 0.590 nan 8.270 nan 0.000 0.463 502 I N 1.727 121.837 120.570 -0.767 0.000 2.769 502 I HA 0.396 4.565 4.170 -0.001 0.000 0.298 502 I C -1.162 174.803 176.117 -0.254 0.000 1.128 502 I CA -0.663 60.388 61.300 -0.416 0.000 1.031 502 I CB 2.924 40.778 38.000 -0.244 0.000 1.235 502 I HN 0.679 nan 8.210 nan 0.000 0.423 503 T N 7.331 121.782 114.554 -0.172 0.000 2.758 503 T HA 0.549 4.898 4.350 -0.001 0.000 0.285 503 T C -0.284 174.356 174.700 -0.100 0.000 0.981 503 T CA -0.201 61.822 62.100 -0.127 0.000 0.965 503 T CB 0.731 69.539 68.868 -0.100 0.000 0.927 503 T HN 0.259 nan 8.240 nan 0.000 0.448 504 I N 3.543 124.054 120.570 -0.098 0.000 2.354 504 I HA 0.246 4.415 4.170 -0.001 0.000 0.292 504 I C 0.362 176.450 176.117 -0.048 0.000 0.989 504 I CA -0.971 60.286 61.300 -0.072 0.000 1.188 504 I CB 1.380 39.330 38.000 -0.083 0.000 1.342 504 I HN 0.312 nan 8.210 nan 0.000 0.457 505 Q N 4.042 123.823 119.800 -0.032 0.000 2.352 505 Q HA 0.044 4.384 4.340 -0.001 0.000 0.260 505 Q C 0.809 176.803 176.000 -0.009 0.000 0.976 505 Q CA 0.064 55.855 55.803 -0.020 0.000 0.881 505 Q CB 0.619 29.347 28.738 -0.016 0.000 1.235 505 Q HN 0.550 nan 8.270 nan 0.000 0.419 506 N N 2.489 121.185 118.700 -0.006 0.000 2.036 506 N HA -0.225 4.514 4.740 -0.001 0.000 0.195 506 N C -0.380 175.134 175.510 0.006 0.000 1.037 506 N CA 1.483 54.534 53.050 0.002 0.000 0.855 506 N CB 0.131 38.619 38.487 0.002 0.000 1.033 506 N HN 0.592 nan 8.380 nan 0.000 0.423 513 Q N 0.823 120.622 119.800 -0.002 0.000 2.119 513 Q HA -0.075 4.264 4.340 -0.001 0.000 0.201 513 Q C 2.280 178.282 176.000 0.003 0.000 0.972 513 Q CA 1.936 57.740 55.803 0.002 0.000 0.847 513 Q CB -0.331 28.408 28.738 0.002 0.000 0.903 513 Q HN 0.688 nan 8.270 nan 0.000 0.433 514 S N 1.073 116.773 115.700 0.000 0.000 2.368 514 S HA -0.129 4.341 4.470 -0.001 0.000 0.225 514 S C 1.179 175.782 174.600 0.005 0.000 1.030 514 S CA 1.564 59.764 58.200 -0.000 0.000 0.999 514 S CB -0.070 63.128 63.200 -0.004 0.000 0.844 514 S HN 0.472 nan 8.310 nan 0.000 0.459 515 D N 0.700 121.102 120.400 0.004 0.000 2.289 515 D HA 0.021 4.661 4.640 -0.001 0.000 0.207 515 D C 1.885 178.196 176.300 0.018 0.000 0.966 515 D CA 0.352 54.357 54.000 0.009 0.000 0.868 515 D CB -0.415 40.382 40.800 -0.004 0.000 0.943 515 D HN 0.447 nan 8.370 nan 0.000 0.514 516 I N 1.568 122.147 120.570 0.016 0.000 2.179 516 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 516 I C 1.856 177.997 176.117 0.039 0.000 1.088 516 I CA 1.230 62.546 61.300 0.026 0.000 1.357 516 I CB -0.094 37.919 38.000 0.022 0.000 1.051 516 I HN -0.183 nan 8.210 nan 0.000 0.409 517 D N 0.644 121.064 120.400 0.033 0.000 2.149 517 D HA -0.211 4.429 4.640 -0.001 0.000 0.198 517 D C 2.194 178.536 176.300 0.069 0.000 0.990 517 D CA 1.397 55.421 54.000 0.040 0.000 0.839 517 D CB -0.207 40.602 40.800 0.016 0.000 0.948 517 D HN 0.487 nan 8.370 nan 0.000 0.460 518 R N -0.107 120.433 120.500 0.066 0.000 2.173 518 R HA 0.145 4.485 4.340 -0.001 0.000 0.208 518 R C 2.170 178.555 176.300 0.141 0.000 1.035 518 R CA 0.466 56.632 56.100 0.109 0.000 1.004 518 R CB -0.377 29.967 30.300 0.073 0.000 0.917 518 R HN 0.058 nan 8.270 nan 0.000 0.462 519 M N 1.299 120.957 119.600 0.096 0.000 2.159 519 M HA -0.110 4.370 4.480 -0.001 0.000 0.263 519 M C 2.297 178.654 176.300 0.095 0.000 1.063 519 M CA 1.799 57.153 55.300 0.089 0.000 1.110 519 M CB -0.063 32.576 32.600 0.064 0.000 1.374 519 M HN 0.251 nan 8.290 nan 0.000 0.411 520 V N -1.403 118.568 119.914 0.094 0.000 2.667 520 V HA -0.227 3.893 4.120 -0.001 0.000 0.252 520 V C 2.191 178.348 176.094 0.104 0.000 1.065 520 V CA 1.804 64.156 62.300 0.086 0.000 1.083 520 V CB -0.811 31.055 31.823 0.071 0.000 0.692 520 V HN 0.525 nan 8.190 nan 0.000 0.468 521 H N 0.490 119.586 119.070 0.044 0.000 2.307 521 H HA -0.087 4.469 4.556 -0.001 0.000 0.303 521 H C 2.267 177.633 175.328 0.063 0.000 1.073 521 H CA 2.119 58.191 56.048 0.039 0.000 1.338 521 H CB 0.044 29.823 29.762 0.029 0.000 1.389 521 H HN 0.589 nan 8.280 nan 0.000 0.503 522 E N 0.310 120.577 120.200 0.112 0.000 2.130 522 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 522 E C 2.290 179.016 176.600 0.211 0.000 0.998 522 E CA 0.815 57.323 56.400 0.180 0.000 0.806 522 E CB -0.040 29.806 29.700 0.243 0.000 0.738 522 E HN 0.502 nan 8.360 nan 0.000 0.459 523 A N 1.572 124.461 122.820 0.114 0.000 1.930 523 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 523 A C 2.097 179.703 177.584 0.038 0.000 1.175 523 A CA 1.094 53.189 52.037 0.096 0.000 0.627 523 A CB -0.222 18.816 19.000 0.062 0.000 0.815 523 A HN -0.036 nan 8.150 nan 0.000 0.443 524 K N -0.093 120.279 120.400 -0.047 0.000 2.057 524 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 524 K C 2.154 178.652 176.600 -0.171 0.000 1.050 524 K CA 1.645 57.870 56.287 -0.103 0.000 0.935 524 K CB -0.349 32.071 32.500 -0.135 0.000 0.715 524 K HN 0.664 nan 8.250 nan 0.000 0.439 525 Q N -0.887 118.739 119.800 -0.291 0.000 2.077 525 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 525 Q C 1.204 176.949 176.000 -0.424 0.000 0.989 525 Q CA 1.712 57.258 55.803 -0.429 0.000 0.853 525 Q CB -0.099 28.276 28.738 -0.605 0.000 0.907 525 Q HN 0.237 nan 8.270 nan 0.000 0.418 526 F N -0.081 119.823 119.950 -0.076 0.000 2.730 526 F HA 0.140 4.666 4.527 -0.001 0.000 0.295 526 F C 1.642 177.418 175.800 -0.040 0.000 1.143 526 F CA -0.105 57.867 58.000 -0.047 0.000 1.367 526 F CB 0.200 39.178 39.000 -0.036 0.000 0.970 526 F HN 0.078 nan 8.300 nan 0.000 0.514 527 E N 0.650 120.880 120.200 0.051 0.000 2.107 527 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 527 E C 2.371 178.986 176.600 0.025 0.000 0.982 527 E CA 0.743 57.162 56.400 0.032 0.000 0.809 527 E CB 0.205 29.901 29.700 -0.006 0.000 0.756 527 E HN 0.319 nan 8.360 nan 0.000 0.459 528 K N 0.724 121.131 120.400 0.011 0.000 2.002 528 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 528 K C 2.034 178.652 176.600 0.031 0.000 1.048 528 K CA 1.698 57.992 56.287 0.010 0.000 0.930 528 K CB -0.076 32.421 32.500 -0.005 0.000 0.714 528 K HN 0.144 nan 8.250 nan 0.000 0.438 529 E N 0.526 120.762 120.200 0.060 0.000 2.153 529 E HA -0.205 4.144 4.350 -0.001 0.000 0.194 529 E C 1.352 177.985 176.600 0.055 0.000 0.988 529 E CA 1.163 57.606 56.400 0.072 0.000 0.811 529 E CB -0.318 29.459 29.700 0.128 0.000 0.746 529 E HN 0.330 nan 8.360 nan 0.000 0.466 530 D N 1.225 121.663 120.400 0.064 0.000 2.123 530 D HA -0.037 4.602 4.640 -0.001 0.000 0.200 530 D C 2.078 178.387 176.300 0.016 0.000 0.976 530 D CA 1.618 55.639 54.000 0.034 0.000 0.831 530 D CB -0.623 40.203 40.800 0.044 0.000 0.974 530 D HN 0.378 nan 8.370 nan 0.000 0.469 531 G N 0.793 109.604 108.800 0.018 0.000 2.440 531 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.218 531 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.218 531 G C 1.496 176.399 174.900 0.006 0.000 1.154 531 G CA 0.655 45.760 45.100 0.008 0.000 0.767 531 G HN 0.301 nan 8.290 nan 0.000 0.552 532 E N -0.307 119.898 120.200 0.009 0.000 2.110 532 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 532 E C 2.464 179.065 176.600 0.002 0.000 0.988 532 E CA 1.046 57.450 56.400 0.006 0.000 0.804 532 E CB -0.090 29.616 29.700 0.010 0.000 0.745 532 E HN 0.411 nan 8.360 nan 0.000 0.458 533 Q N 1.153 120.953 119.800 0.001 0.000 2.124 533 Q HA -0.126 4.214 4.340 -0.001 0.000 0.202 533 Q C 1.847 177.839 176.000 -0.013 0.000 0.977 533 Q CA 1.494 57.292 55.803 -0.009 0.000 0.850 533 Q CB 0.090 28.819 28.738 -0.015 0.000 0.901 533 Q HN 0.129 nan 8.270 nan 0.000 0.429 534 R N -0.210 120.284 120.500 -0.010 0.000 2.115 534 R HA -0.065 4.274 4.340 -0.001 0.000 0.226 534 R C 2.026 178.323 176.300 -0.006 0.000 1.100 534 R CA 1.272 57.366 56.100 -0.010 0.000 0.980 534 R CB -0.113 30.182 30.300 -0.008 0.000 0.875 534 R HN 0.418 nan 8.270 nan 0.000 0.445 535 E N 0.523 120.721 120.200 -0.003 0.000 2.265 535 E HA -0.152 4.197 4.350 -0.001 0.000 0.196 535 E C 1.816 178.417 176.600 0.000 0.000 0.996 535 E CA 0.699 57.099 56.400 -0.001 0.000 0.832 535 E CB 0.045 29.745 29.700 0.000 0.000 0.756 535 E HN 0.281 nan 8.360 nan 0.000 0.491 536 R N 0.329 120.828 120.500 -0.002 0.000 2.189 536 R HA 0.006 4.345 4.340 -0.001 0.000 0.218 536 R C 0.766 177.068 176.300 0.004 0.000 1.074 536 R CA 0.450 56.550 56.100 -0.000 0.000 0.991 536 R CB 0.320 30.617 30.300 -0.005 0.000 0.883 536 R HN -0.009 nan 8.270 nan 0.000 0.457 537 V N 0.442 120.358 119.914 0.004 0.000 2.483 537 V HA 0.168 4.287 4.120 -0.001 0.000 0.297 537 V C -0.369 175.734 176.094 0.015 0.000 1.027 537 V CA -0.575 61.733 62.300 0.014 0.000 0.855 537 V CB 2.111 33.940 31.823 0.011 0.000 0.995 537 V HN 0.009 nan 8.190 nan 0.000 0.424 538 Q N 4.800 124.612 119.800 0.020 0.000 2.339 538 Q HA 0.508 4.848 4.340 -0.001 0.000 0.205 538 Q C 1.153 177.163 176.000 0.016 0.000 0.925 538 Q CA 1.035 56.846 55.803 0.014 0.000 0.898 538 Q CB 0.205 28.949 28.738 0.011 0.000 1.013 538 Q HN 1.020 nan 8.270 nan 0.000 0.504 539 A N 0.996 123.835 122.820 0.032 0.000 2.346 539 A HA 0.474 4.794 4.320 -0.001 0.000 0.252 539 A C -0.066 177.537 177.584 0.031 0.000 1.089 539 A CA -0.127 51.932 52.037 0.037 0.000 0.797 539 A CB 0.456 19.497 19.000 0.068 0.000 1.047 539 A HN 0.026 nan 8.150 nan 0.000 0.494 540 R N 0.341 120.854 120.500 0.022 0.000 2.673 540 R HA 0.359 4.699 4.340 -0.001 0.000 0.281 540 R C -0.795 175.510 176.300 0.008 0.000 0.991 540 R CA -0.707 55.395 56.100 0.004 0.000 0.896 540 R CB 1.257 31.537 30.300 -0.035 0.000 1.201 540 R HN 0.877 nan 8.270 nan 0.000 0.457 541 N N 0.311 119.034 118.700 0.038 0.000 2.829 541 N HA -0.179 4.561 4.740 -0.001 0.000 0.250 541 N C -0.948 174.720 175.510 0.263 0.000 1.090 541 N CA 0.932 54.023 53.050 0.069 0.000 0.781 541 N CB -0.936 37.334 38.487 -0.361 0.000 1.124 541 N HN 0.590 nan 8.380 nan 0.000 0.559 542 Q N 0.056 119.982 119.800 0.210 0.000 2.235 542 Q HA 0.644 4.983 4.340 -0.001 0.000 0.250 542 Q C -0.061 176.043 176.000 0.174 0.000 0.909 542 Q CA -0.256 55.672 55.803 0.208 0.000 0.910 542 Q CB 1.489 30.379 28.738 0.252 0.000 1.223 542 Q HN 0.251 nan 8.270 nan 0.000 0.432 543 L N 1.651 122.965 121.223 0.151 0.000 2.346 543 L HA 0.444 4.783 4.340 -0.001 0.000 0.276 543 L C 0.082 176.985 176.870 0.055 0.000 1.006 543 L CA -0.752 54.118 54.840 0.051 0.000 0.817 543 L CB 1.723 43.783 42.059 0.003 0.000 1.272 543 L HN 0.588 nan 8.230 nan 0.000 0.421 544 E N 0.000 120.185 120.200 -0.026 0.000 2.725 544 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 544 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 544 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 544 E HN 0.000 nan 8.360 nan 0.000 0.440