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 2jgn_1_C DATA FIRST_RESID 411 DATA SEQUENCE SENITQKVVW VEESDKRSFL LDLLNXTGXX SLTLVFVETK KGADSLEDFL DATA SEQUENCE YHEGYACTSI HGDRSXXXRE EALHQFRSGK SPILVATAVA ARGLDISNVK DATA SEQUENCE HVINFDLPSD IEEYVHRIGR TGRVGNLGLA TSFFNERNIN ITKDLLDLLV DATA SEQUENCE EAKQEVPSWL ENMA 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 411 S HA 0.000 nan 4.470 nan 0.000 0.327 411 S C 0.000 174.628 174.600 0.047 0.000 1.055 411 S CA 0.000 58.229 58.200 0.048 0.000 1.107 411 S CB 0.000 63.238 63.200 0.063 0.000 0.593 412 E N 2.808 123.031 120.200 0.038 0.000 2.114 412 E HA -0.071 4.279 4.350 -0.000 0.000 0.199 412 E C 1.163 177.784 176.600 0.033 0.000 1.008 412 E CA 1.646 58.066 56.400 0.033 0.000 0.810 412 E CB -0.123 29.592 29.700 0.025 0.000 0.739 412 E HN 0.597 nan 8.360 nan 0.000 0.456 413 N N 0.039 118.758 118.700 0.032 0.000 2.313 413 N HA 0.096 4.836 4.740 -0.000 0.000 0.207 413 N C -0.594 174.936 175.510 0.035 0.000 1.141 413 N CA 0.295 53.363 53.050 0.030 0.000 0.830 413 N CB 0.429 38.932 38.487 0.026 0.000 1.008 413 N HN 0.164 nan 8.380 nan 0.000 0.481 414 I N 0.838 121.433 120.570 0.041 0.000 2.354 414 I HA 0.104 4.274 4.170 -0.000 0.000 0.286 414 I C 0.055 176.206 176.117 0.058 0.000 1.007 414 I CA -0.399 60.929 61.300 0.048 0.000 1.167 414 I CB 1.470 39.497 38.000 0.045 0.000 1.320 414 I HN -0.256 nan 8.210 nan 0.000 0.458 415 T N 6.269 120.857 114.554 0.056 0.000 2.817 415 T HA 0.131 4.481 4.350 -0.000 0.000 0.295 415 T C -0.064 174.692 174.700 0.093 0.000 0.958 415 T CA -0.012 62.126 62.100 0.063 0.000 1.157 415 T CB 0.056 68.952 68.868 0.047 0.000 0.898 415 T HN 0.486 nan 8.240 nan 0.000 0.536 416 Q N 2.954 122.821 119.800 0.111 0.000 2.333 416 Q HA 0.356 4.696 4.340 -0.000 0.000 0.265 416 Q C -0.455 175.642 176.000 0.162 0.000 0.989 416 Q CA -0.873 55.025 55.803 0.159 0.000 0.842 416 Q CB 1.393 30.250 28.738 0.199 0.000 1.262 416 Q HN 0.241 nan 8.270 nan 0.000 0.451 417 K N 2.672 123.194 120.400 0.204 0.000 2.464 417 K HA 0.362 4.681 4.320 -0.000 0.000 0.252 417 K C -1.083 175.684 176.600 0.279 0.000 1.000 417 K CA -0.502 55.915 56.287 0.217 0.000 0.951 417 K CB 1.652 34.290 32.500 0.231 0.000 1.183 417 K HN 0.352 nan 8.250 nan 0.000 0.445 418 V N 3.579 123.648 119.914 0.258 0.000 2.394 418 V HA 0.403 4.523 4.120 -0.000 0.000 0.282 418 V C 0.222 176.594 176.094 0.464 0.000 1.031 418 V CA -0.956 61.550 62.300 0.342 0.000 0.881 418 V CB 1.372 33.349 31.823 0.256 0.000 0.982 418 V HN 0.468 nan 8.190 nan 0.000 0.451 419 V N 1.024 121.237 119.914 0.498 0.000 2.823 419 V HA 0.601 4.721 4.120 -0.000 0.000 0.312 419 V C -0.647 175.563 176.094 0.193 0.000 1.072 419 V CA -1.011 61.562 62.300 0.455 0.000 0.937 419 V CB 2.173 34.207 31.823 0.352 0.000 1.013 419 V HN 0.935 nan 8.190 nan 0.000 0.430 420 W N 3.873 125.042 121.300 -0.217 0.000 2.356 420 W HA 0.640 5.300 4.660 0.000 0.000 0.311 420 W C -1.475 174.743 176.519 -0.501 0.000 1.328 420 W CA -0.067 56.908 57.345 -0.616 0.000 1.251 420 W CB 1.399 30.243 29.460 -1.026 0.000 1.280 420 W HN 0.589 nan 8.180 nan 0.000 0.524 421 V N 6.828 126.208 119.914 -0.891 0.000 2.532 421 V HA 0.063 4.183 4.120 -0.000 0.000 0.294 421 V C 0.055 175.718 176.094 -0.718 0.000 1.036 421 V CA -1.044 60.764 62.300 -0.821 0.000 0.876 421 V CB 1.474 32.517 31.823 -1.301 0.000 1.012 421 V HN 0.413 nan 8.190 nan 0.000 0.432 422 E N 3.021 122.960 120.200 -0.435 0.000 2.437 422 E HA 0.066 4.416 4.350 -0.000 0.000 0.263 422 E C 0.991 177.412 176.600 -0.300 0.000 1.030 422 E CA -0.100 56.122 56.400 -0.298 0.000 0.934 422 E CB 1.053 30.691 29.700 -0.104 0.000 0.943 422 E HN 0.556 nan 8.360 nan 0.000 0.444 423 E N 1.138 121.191 120.200 -0.245 0.000 2.097 423 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 423 E C 1.794 178.301 176.600 -0.156 0.000 1.000 423 E CA 1.724 57.999 56.400 -0.208 0.000 0.804 423 E CB -0.262 29.353 29.700 -0.142 0.000 0.740 423 E HN 0.567 nan 8.360 nan 0.000 0.454 424 S N 0.343 115.975 115.700 -0.113 0.000 2.507 424 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 424 S C 1.097 175.655 174.600 -0.069 0.000 0.988 424 S CA 0.900 59.057 58.200 -0.073 0.000 0.944 424 S CB 0.104 63.277 63.200 -0.044 0.000 0.762 424 S HN 0.078 nan 8.310 nan 0.000 0.526 425 D N 0.804 121.138 120.400 -0.110 0.000 2.407 425 D HA 0.181 4.821 4.640 -0.000 0.000 0.208 425 D C 1.428 177.663 176.300 -0.109 0.000 1.083 425 D CA 0.042 54.000 54.000 -0.069 0.000 0.844 425 D CB 0.140 40.912 40.800 -0.046 0.000 0.967 425 D HN 0.445 nan 8.370 nan 0.000 0.506 426 K N 0.917 121.170 120.400 -0.245 0.000 2.103 426 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 426 K C 2.076 178.726 176.600 0.083 0.000 1.048 426 K CA 0.861 56.925 56.287 -0.372 0.000 0.930 426 K CB 0.173 32.221 32.500 -0.754 0.000 0.716 426 K HN 0.037 nan 8.250 nan 0.000 0.444 427 R N 0.259 120.841 120.500 0.137 0.000 2.062 427 R HA -0.022 4.318 4.340 -0.000 0.000 0.229 427 R C 2.550 179.013 176.300 0.271 0.000 1.128 427 R CA 1.276 57.483 56.100 0.177 0.000 0.960 427 R CB -0.152 29.927 30.300 -0.369 0.000 0.855 427 R HN 0.063 nan 8.270 nan 0.000 0.432 428 S N 0.637 116.453 115.700 0.193 0.000 2.368 428 S HA -0.147 4.323 4.470 -0.000 0.000 0.225 428 S C 1.555 176.275 174.600 0.200 0.000 1.030 428 S CA 1.160 59.486 58.200 0.210 0.000 0.999 428 S CB -0.313 62.969 63.200 0.136 0.000 0.844 428 S HN 0.215 nan 8.310 nan 0.000 0.459 429 F N 1.785 121.735 119.950 0.000 0.000 2.091 429 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 429 F C 2.078 177.950 175.800 0.121 0.000 1.103 429 F CA 1.243 59.207 58.000 -0.060 0.000 1.228 429 F CB -0.447 38.301 39.000 -0.420 0.000 0.984 429 F HN 0.150 nan 8.300 nan 0.000 0.477 430 L N 0.214 121.761 121.223 0.539 0.000 2.013 430 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 430 L C 2.097 179.153 176.870 0.310 0.000 1.073 430 L CA 1.820 56.999 54.840 0.565 0.000 0.753 430 L CB -0.919 41.532 42.059 0.653 0.000 0.890 430 L HN 0.201 nan 8.230 nan 0.000 0.432 431 L N -0.753 120.644 121.223 0.290 0.000 2.046 431 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 431 L C 2.225 179.186 176.870 0.152 0.000 1.077 431 L CA 1.383 56.354 54.840 0.217 0.000 0.747 431 L CB -0.839 41.387 42.059 0.277 0.000 0.896 431 L HN 0.319 nan 8.230 nan 0.000 0.432 432 D N -0.218 120.238 120.400 0.092 0.000 2.149 432 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 432 D C 2.124 178.444 176.300 0.034 0.000 0.972 432 D CA 0.850 54.859 54.000 0.014 0.000 0.835 432 D CB -0.046 40.688 40.800 -0.111 0.000 0.966 432 D HN 0.108 nan 8.370 nan 0.000 0.476 433 L N 0.646 121.913 121.223 0.074 0.000 2.046 433 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 433 L C 2.245 179.215 176.870 0.166 0.000 1.077 433 L CA 1.290 56.228 54.840 0.164 0.000 0.747 433 L CB -0.502 41.750 42.059 0.322 0.000 0.896 433 L HN 0.009 nan 8.230 nan 0.000 0.432 434 L N -0.970 120.320 121.223 0.112 0.000 2.141 434 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 434 L C 1.119 178.076 176.870 0.146 0.000 1.094 434 L CA 0.119 54.986 54.840 0.045 0.000 0.763 434 L CB -0.646 41.245 42.059 -0.280 0.000 0.908 434 L HN 0.304 nan 8.230 nan 0.000 0.437 442 L N 3.638 124.807 121.223 -0.091 0.000 2.418 442 L HA 0.499 4.839 4.340 -0.000 0.000 0.274 442 L C 0.620 177.566 176.870 0.127 0.000 1.135 442 L CA 0.972 55.727 54.840 -0.142 0.000 0.870 442 L CB 0.564 42.387 42.059 -0.393 0.000 1.154 442 L HN 0.889 nan 8.230 nan 0.000 0.462 443 T N 4.820 119.519 114.554 0.242 0.000 2.792 443 T HA 0.507 4.857 4.350 -0.000 0.000 0.280 443 T C -0.683 174.099 174.700 0.135 0.000 0.990 443 T CA -0.482 61.720 62.100 0.170 0.000 0.960 443 T CB 1.546 70.457 68.868 0.071 0.000 0.939 443 T HN 0.253 nan 8.240 nan 0.000 0.439 444 L N 5.105 126.308 121.223 -0.033 0.000 2.296 444 L HA 0.704 5.044 4.340 -0.000 0.000 0.286 444 L C -1.017 175.592 176.870 -0.435 0.000 1.023 444 L CA -0.564 54.075 54.840 -0.335 0.000 0.812 444 L CB 1.127 42.993 42.059 -0.322 0.000 1.223 444 L HN 0.441 nan 8.230 nan 0.000 0.421 445 V N 5.925 125.535 119.914 -0.507 0.000 2.448 445 V HA 0.460 4.580 4.120 -0.000 0.000 0.295 445 V C -0.561 175.251 176.094 -0.470 0.000 1.025 445 V CA -0.444 61.629 62.300 -0.379 0.000 0.859 445 V CB 1.352 33.019 31.823 -0.260 0.000 0.988 445 V HN 0.507 nan 8.190 nan 0.000 0.431 446 F N 4.373 124.261 119.950 -0.103 0.000 2.420 446 F HA 0.738 5.265 4.527 -0.000 0.000 0.342 446 F C 0.287 176.072 175.800 -0.026 0.000 1.113 446 F CA -0.573 57.386 58.000 -0.068 0.000 1.059 446 F CB 1.981 40.946 39.000 -0.059 0.000 1.128 446 F HN 0.406 nan 8.300 nan 0.000 0.475 447 V N 0.188 120.200 119.914 0.162 0.000 3.126 447 V HA 0.528 4.648 4.120 -0.000 0.000 0.314 447 V C 0.511 176.660 176.094 0.092 0.000 1.138 447 V CA -0.782 61.589 62.300 0.118 0.000 1.034 447 V CB 1.862 33.688 31.823 0.006 0.000 1.075 447 V HN 0.830 nan 8.190 nan 0.000 0.442 448 E N 0.957 121.197 120.200 0.066 0.000 2.076 448 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 448 E C 0.833 177.433 176.600 0.001 0.000 0.979 448 E CA 1.506 57.922 56.400 0.027 0.000 0.807 448 E CB 0.226 29.931 29.700 0.009 0.000 0.761 448 E HN 1.023 nan 8.360 nan 0.000 0.454 449 T N -2.635 111.907 114.554 -0.020 0.000 2.887 449 T HA 0.298 4.648 4.350 -0.000 0.000 0.292 449 T C 0.526 175.151 174.700 -0.124 0.000 1.087 449 T CA -1.002 61.062 62.100 -0.061 0.000 1.009 449 T CB 1.716 70.551 68.868 -0.054 0.000 1.203 449 T HN -0.209 nan 8.240 nan 0.000 0.518 450 K N 0.837 121.110 120.400 -0.211 0.000 2.057 450 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 450 K C 2.011 178.447 176.600 -0.273 0.000 1.049 450 K CA 1.291 57.315 56.287 -0.439 0.000 0.931 450 K CB -0.472 31.687 32.500 -0.568 0.000 0.714 450 K HN 0.733 nan 8.250 nan 0.000 0.440 451 K N 0.740 121.050 120.400 -0.151 0.000 2.057 451 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 451 K C 2.144 178.710 176.600 -0.058 0.000 1.049 451 K CA 1.699 57.937 56.287 -0.081 0.000 0.931 451 K CB -0.378 32.091 32.500 -0.052 0.000 0.714 451 K HN 0.197 nan 8.250 nan 0.000 0.440 452 G N 0.353 109.119 108.800 -0.057 0.000 2.408 452 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 452 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 452 G C 1.570 176.424 174.900 -0.077 0.000 1.150 452 G CA 0.885 45.959 45.100 -0.044 0.000 0.776 452 G HN 0.451 nan 8.290 nan 0.000 0.542 453 A N 1.169 123.938 122.820 -0.084 0.000 1.877 453 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 453 A C 2.109 179.676 177.584 -0.028 0.000 1.186 453 A CA 2.068 54.064 52.037 -0.069 0.000 0.620 453 A CB -0.467 18.519 19.000 -0.023 0.000 0.822 453 A HN 0.260 nan 8.150 nan 0.000 0.443 454 D N -0.560 119.835 120.400 -0.009 0.000 2.123 454 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 454 D C 2.272 178.588 176.300 0.028 0.000 0.992 454 D CA 1.712 55.729 54.000 0.029 0.000 0.833 454 D CB -0.350 40.469 40.800 0.033 0.000 0.954 454 D HN 0.419 nan 8.370 nan 0.000 0.455 455 S N -0.424 115.286 115.700 0.017 0.000 2.387 455 S HA -0.088 4.382 4.470 -0.000 0.000 0.226 455 S C 1.810 176.454 174.600 0.072 0.000 1.026 455 S CA 0.334 58.563 58.200 0.049 0.000 0.972 455 S CB -0.156 63.060 63.200 0.026 0.000 0.814 455 S HN 0.125 nan 8.310 nan 0.000 0.477 456 L N 1.970 123.187 121.223 -0.010 0.000 2.109 456 L HA 0.163 4.503 4.340 -0.000 0.000 0.207 456 L C 2.303 179.214 176.870 0.070 0.000 1.086 456 L CA 1.981 56.806 54.840 -0.025 0.000 0.760 456 L CB -0.848 41.037 42.059 -0.291 0.000 0.910 456 L HN 0.391 nan 8.230 nan 0.000 0.437 457 E N -0.485 119.728 120.200 0.022 0.000 2.058 457 E HA -0.291 4.059 4.350 -0.000 0.000 0.194 457 E C 1.666 178.317 176.600 0.084 0.000 0.997 457 E CA 1.822 58.242 56.400 0.033 0.000 0.801 457 E CB -0.016 29.683 29.700 -0.002 0.000 0.746 457 E HN 0.552 nan 8.360 nan 0.000 0.450 458 D N -0.571 119.892 120.400 0.104 0.000 2.123 458 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 458 D C 1.539 177.999 176.300 0.266 0.000 0.992 458 D CA 0.935 55.022 54.000 0.144 0.000 0.833 458 D CB -0.243 40.676 40.800 0.200 0.000 0.954 458 D HN 0.192 nan 8.370 nan 0.000 0.455 459 F N 0.850 120.895 119.950 0.158 0.000 2.102 459 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 459 F C 1.844 177.745 175.800 0.169 0.000 1.105 459 F CA 1.260 59.368 58.000 0.181 0.000 1.239 459 F CB -0.332 38.734 39.000 0.109 0.000 0.991 459 F HN -0.071 nan 8.300 nan 0.000 0.474 460 L N -0.902 120.362 121.223 0.069 0.000 2.046 460 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 460 L C 2.452 179.348 176.870 0.043 0.000 1.077 460 L CA 1.698 56.540 54.840 0.003 0.000 0.747 460 L CB -1.094 41.016 42.059 0.084 0.000 0.896 460 L HN 0.311 nan 8.230 nan 0.000 0.432 461 Y N 0.514 120.766 120.300 -0.081 0.000 2.181 461 Y HA -0.286 4.264 4.550 -0.000 0.000 0.288 461 Y C 2.536 178.323 175.900 -0.188 0.000 1.146 461 Y CA 1.820 59.834 58.100 -0.142 0.000 1.164 461 Y CB -0.474 37.852 38.460 -0.224 0.000 0.982 461 Y HN 0.199 nan 8.280 nan 0.000 0.515 462 H N -0.504 118.472 119.070 -0.155 0.000 2.457 462 H HA -0.078 4.478 4.556 -0.000 0.000 0.294 462 H C 1.620 176.769 175.328 -0.299 0.000 1.064 462 H CA 1.159 57.046 56.048 -0.269 0.000 1.330 462 H CB 0.180 29.894 29.762 -0.080 0.000 1.395 462 H HN 0.288 nan 8.280 nan 0.000 0.541 463 E N -0.223 119.842 120.200 -0.225 0.000 2.502 463 E HA 0.042 4.392 4.350 -0.000 0.000 0.194 463 E C 1.244 177.705 176.600 -0.232 0.000 1.062 463 E CA 0.653 56.914 56.400 -0.231 0.000 0.867 463 E CB 0.502 30.017 29.700 -0.309 0.000 0.888 463 E HN 0.674 nan 8.360 nan 0.000 0.510 464 G N 0.714 109.351 108.800 -0.273 0.000 2.148 464 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.203 464 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.203 464 G C -0.367 174.301 174.900 -0.386 0.000 0.993 464 G CA -0.323 44.572 45.100 -0.342 0.000 0.661 464 G HN 0.169 nan 8.290 nan 0.000 0.518 465 Y N 1.040 121.277 120.300 -0.105 0.000 2.328 465 Y HA 0.638 5.188 4.550 -0.000 0.000 0.337 465 Y C 0.811 176.717 175.900 0.010 0.000 1.008 465 Y CA -0.281 57.797 58.100 -0.037 0.000 1.129 465 Y CB 1.724 40.171 38.460 -0.022 0.000 1.185 465 Y HN 0.458 nan 8.280 nan 0.000 0.476 466 A N 3.544 126.467 122.820 0.171 0.000 2.491 466 A HA 0.488 4.808 4.320 -0.000 0.000 0.261 466 A C -0.141 177.534 177.584 0.151 0.000 1.101 466 A CA -0.206 51.919 52.037 0.147 0.000 0.772 466 A CB -0.950 18.107 19.000 0.096 0.000 1.043 466 A HN 0.926 nan 8.150 nan 0.000 0.501 467 C N 1.163 120.538 119.300 0.124 0.000 3.173 467 C HA 0.973 5.433 4.460 -0.000 0.000 0.310 467 C C 0.144 175.156 174.990 0.037 0.000 1.306 467 C CA 0.033 59.101 59.018 0.082 0.000 1.426 467 C CB 1.152 28.928 27.740 0.061 0.000 1.800 467 C HN 1.173 nan 8.230 nan 0.000 0.470 468 T N -0.672 113.887 114.554 0.008 0.000 2.724 468 T HA 0.961 5.311 4.350 -0.000 0.000 0.274 468 T C -0.277 174.373 174.700 -0.083 0.000 0.984 468 T CA 0.012 62.092 62.100 -0.033 0.000 1.024 468 T CB 1.284 70.140 68.868 -0.019 0.000 1.320 468 T HN 2.214 nan 8.240 nan 0.000 0.555 469 S N -0.886 114.755 115.700 -0.098 0.000 2.596 469 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 469 S C -1.569 172.949 174.600 -0.137 0.000 1.155 469 S CA -1.012 57.120 58.200 -0.113 0.000 0.827 469 S CB 1.140 64.311 63.200 -0.048 0.000 1.130 469 S HN 0.846 nan 8.310 nan 0.000 0.467 470 I N 2.996 123.492 120.570 -0.123 0.000 2.569 470 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 470 I C -0.334 175.762 176.117 -0.036 0.000 1.088 470 I CA -0.449 60.772 61.300 -0.131 0.000 1.047 470 I CB 1.976 39.913 38.000 -0.105 0.000 1.237 470 I HN 1.011 nan 8.210 nan 0.000 0.421 471 H N 2.371 121.418 119.070 -0.037 0.000 2.950 471 H HA 0.319 4.875 4.556 -0.000 0.000 0.272 471 H C 0.444 175.763 175.328 -0.014 0.000 1.495 471 H CA -0.503 55.533 56.048 -0.020 0.000 1.183 471 H CB 1.200 30.950 29.762 -0.019 0.000 1.867 471 H HN 0.521 nan 8.280 nan 0.000 0.597 472 G N -0.246 108.722 108.800 0.280 0.000 2.432 472 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 472 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 472 G C 0.442 175.437 174.900 0.158 0.000 1.135 472 G CA 1.041 46.236 45.100 0.158 0.000 0.767 472 G HN 0.581 nan 8.290 nan 0.000 0.550 473 D N -0.083 120.521 120.400 0.341 0.000 2.349 473 D HA 0.103 4.743 4.640 -0.000 0.000 0.224 473 D C 1.378 177.691 176.300 0.022 0.000 1.029 473 D CA 0.135 54.247 54.000 0.185 0.000 0.879 473 D CB 0.290 41.241 40.800 0.251 0.000 0.906 473 D HN 0.299 nan 8.370 nan 0.000 0.528 474 R N 0.018 120.437 120.500 -0.134 0.000 2.607 474 R HA 0.564 4.904 4.340 -0.000 0.000 0.261 474 R C 0.540 176.786 176.300 -0.091 0.000 1.051 474 R CA -0.500 55.493 56.100 -0.178 0.000 1.110 474 R CB 1.428 31.530 30.300 -0.330 0.000 1.158 474 R HN -0.003 nan 8.270 nan 0.000 0.543 480 E N 1.003 121.199 120.200 -0.008 0.000 2.153 480 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 480 E C 1.324 177.953 176.600 0.049 0.000 0.988 480 E CA 1.642 58.052 56.400 0.016 0.000 0.811 480 E CB 0.097 29.798 29.700 0.000 0.000 0.746 480 E HN 0.226 nan 8.360 nan 0.000 0.466 481 E N 1.016 121.236 120.200 0.034 0.000 2.072 481 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 481 E C 1.824 178.479 176.600 0.092 0.000 0.985 481 E CA 1.319 57.763 56.400 0.073 0.000 0.801 481 E CB -0.169 29.551 29.700 0.032 0.000 0.750 481 E HN 0.206 nan 8.360 nan 0.000 0.452 482 A N 0.774 123.615 122.820 0.035 0.000 1.877 482 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 482 A C 2.083 179.705 177.584 0.063 0.000 1.186 482 A CA 1.504 53.552 52.037 0.019 0.000 0.620 482 A CB -0.733 18.241 19.000 -0.044 0.000 0.822 482 A HN 0.343 nan 8.150 nan 0.000 0.443 483 L N -0.260 121.002 121.223 0.065 0.000 2.042 483 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 483 L C 2.489 179.454 176.870 0.158 0.000 1.076 483 L CA 2.373 57.279 54.840 0.110 0.000 0.749 483 L CB -1.798 40.310 42.059 0.082 0.000 0.893 483 L HN 0.713 nan 8.230 nan 0.000 0.432 484 H N -0.116 118.989 119.070 0.058 0.000 2.357 484 H HA -0.137 4.419 4.556 0.000 0.000 0.301 484 H C 1.998 177.358 175.328 0.052 0.000 1.082 484 H CA 1.540 57.615 56.048 0.044 0.000 1.342 484 H CB 0.358 30.132 29.762 0.021 0.000 1.389 484 H HN 0.417 nan 8.280 nan 0.000 0.511 485 Q N -0.623 119.137 119.800 -0.066 0.000 2.170 485 Q HA -0.144 4.196 4.340 -0.000 0.000 0.203 485 Q C 2.193 178.173 176.000 -0.033 0.000 0.976 485 Q CA 1.383 57.124 55.803 -0.103 0.000 0.858 485 Q CB -0.130 28.624 28.738 0.027 0.000 0.907 485 Q HN 0.409 nan 8.270 nan 0.000 0.433 486 F N 1.955 121.843 119.950 -0.104 0.000 2.118 486 F HA -0.106 4.421 4.527 -0.000 0.000 0.293 486 F C 2.466 178.215 175.800 -0.086 0.000 1.102 486 F CA 1.297 59.249 58.000 -0.080 0.000 1.247 486 F CB -0.106 38.856 39.000 -0.062 0.000 1.017 486 F HN -0.085 nan 8.300 nan 0.000 0.475 487 R N 0.205 120.693 120.500 -0.020 0.000 2.189 487 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 487 R C 1.791 177.971 176.300 -0.199 0.000 1.092 487 R CA 1.387 57.403 56.100 -0.141 0.000 0.989 487 R CB -1.349 28.964 30.300 0.022 0.000 0.876 487 R HN 0.435 nan 8.270 nan 0.000 0.457 488 S N -0.401 115.161 115.700 -0.230 0.000 2.593 488 S HA 0.188 4.658 4.470 -0.000 0.000 0.217 488 S C 1.371 175.851 174.600 -0.201 0.000 0.966 488 S CA 0.196 58.254 58.200 -0.236 0.000 0.914 488 S CB 0.212 63.168 63.200 -0.407 0.000 0.776 488 S HN 0.643 nan 8.310 nan 0.000 0.523 489 G N 1.392 110.055 108.800 -0.228 0.000 2.184 489 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 489 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 489 G C 0.784 175.613 174.900 -0.119 0.000 0.975 489 G CA 0.665 45.653 45.100 -0.187 0.000 0.642 489 G HN 0.545 nan 8.290 nan 0.000 0.536 490 K N -0.063 120.266 120.400 -0.118 0.000 2.031 490 K HA 0.134 4.454 4.320 -0.000 0.000 0.205 490 K C 0.811 177.400 176.600 -0.017 0.000 1.049 490 K CA 1.389 57.636 56.287 -0.067 0.000 0.939 490 K CB -0.023 32.422 32.500 -0.091 0.000 0.717 490 K HN 0.318 nan 8.250 nan 0.000 0.438 491 S N 1.657 117.361 115.700 0.007 0.000 2.532 491 S HA 0.191 4.661 4.470 -0.000 0.000 0.256 491 S C -2.199 172.472 174.600 0.118 0.000 1.298 491 S CA -1.114 57.129 58.200 0.071 0.000 1.166 491 S CB 1.679 64.932 63.200 0.088 0.000 1.022 491 S HN 0.172 nan 8.310 nan 0.000 0.480 492 P HA 0.108 nan 4.420 nan 0.000 0.242 492 P C -0.146 177.282 177.300 0.213 0.000 1.197 492 P CA 0.382 63.491 63.100 0.014 0.000 0.765 492 P CB 0.060 31.753 31.700 -0.011 0.000 0.936 493 I N 0.520 121.237 120.570 0.246 0.000 2.404 493 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 493 I C -0.044 176.139 176.117 0.111 0.000 0.992 493 I CA -1.048 60.367 61.300 0.192 0.000 1.149 493 I CB 2.270 40.292 38.000 0.038 0.000 1.315 493 I HN -0.216 nan 8.210 nan 0.000 0.446 494 L N 7.293 128.429 121.223 -0.145 0.000 2.376 494 L HA 0.596 4.936 4.340 -0.000 0.000 0.275 494 L C -1.106 175.523 176.870 -0.401 0.000 0.987 494 L CA -0.589 53.996 54.840 -0.424 0.000 0.828 494 L CB 1.678 43.081 42.059 -1.093 0.000 1.249 494 L HN 0.288 nan 8.230 nan 0.000 0.409 495 V N 4.725 124.470 119.914 -0.281 0.000 2.407 495 V HA 0.788 4.908 4.120 -0.000 0.000 0.278 495 V C 0.330 176.282 176.094 -0.237 0.000 1.037 495 V CA -0.190 61.953 62.300 -0.262 0.000 0.900 495 V CB 1.051 32.769 31.823 -0.174 0.000 0.983 495 V HN 0.862 nan 8.190 nan 0.000 0.459 496 A N 3.560 126.212 122.820 -0.280 0.000 2.374 496 A HA 0.867 5.187 4.320 -0.000 0.000 0.317 496 A C 0.206 177.829 177.584 0.064 0.000 1.094 496 A CA -0.398 51.567 52.037 -0.119 0.000 0.765 496 A CB 1.615 20.505 19.000 -0.184 0.000 1.268 496 A HN 0.868 nan 8.150 nan 0.000 0.438 497 T N -1.030 113.595 114.554 0.119 0.000 2.754 497 T HA 0.507 4.857 4.350 -0.000 0.000 0.286 497 T C 1.382 176.190 174.700 0.181 0.000 0.997 497 T CA 0.137 62.309 62.100 0.121 0.000 0.982 497 T CB 0.988 69.892 68.868 0.060 0.000 1.027 497 T HN 1.391 nan 8.240 nan 0.000 0.529 498 A N 0.307 123.191 122.820 0.107 0.000 1.933 498 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 498 A C 2.351 179.970 177.584 0.059 0.000 1.175 498 A CA 1.384 53.457 52.037 0.061 0.000 0.628 498 A CB -1.128 17.882 19.000 0.017 0.000 0.814 498 A HN 0.683 nan 8.150 nan 0.000 0.444 499 V N -0.479 119.470 119.914 0.058 0.000 2.488 499 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 499 V C 2.908 179.041 176.094 0.064 0.000 1.046 499 V CA 1.593 63.923 62.300 0.050 0.000 1.053 499 V CB -0.811 31.033 31.823 0.035 0.000 0.679 499 V HN 0.579 nan 8.190 nan 0.000 0.458 500 A N -0.118 122.759 122.820 0.094 0.000 2.172 500 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 500 A C 2.348 180.000 177.584 0.113 0.000 1.154 500 A CA 1.455 53.547 52.037 0.091 0.000 0.701 500 A CB -0.487 18.572 19.000 0.099 0.000 0.789 500 A HN 0.533 nan 8.150 nan 0.000 0.465 501 A N 0.193 123.107 122.820 0.158 0.000 1.908 501 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 501 A C 1.637 179.216 177.584 -0.009 0.000 1.181 501 A CA 1.278 53.420 52.037 0.174 0.000 0.627 501 A CB -0.324 18.698 19.000 0.038 0.000 0.818 501 A HN 0.558 nan 8.150 nan 0.000 0.445 502 R N -0.579 119.868 120.500 -0.088 0.000 2.347 502 R HA 0.379 4.719 4.340 -0.000 0.000 0.304 502 R C 0.931 177.154 176.300 -0.128 0.000 1.072 502 R CA 0.755 56.705 56.100 -0.250 0.000 0.980 502 R CB -0.084 30.110 30.300 -0.176 0.000 0.986 502 R HN 0.819 nan 8.270 nan 0.000 0.448 503 G N 3.927 112.644 108.800 -0.138 0.000 2.153 503 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 503 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 503 G C 0.462 175.343 174.900 -0.031 0.000 0.994 503 G CA 0.277 45.336 45.100 -0.068 0.000 0.698 503 G HN 0.622 nan 8.290 nan 0.000 0.521 504 L N 0.598 121.811 121.223 -0.017 0.000 2.129 504 L HA 0.076 4.416 4.340 -0.000 0.000 0.212 504 L C 1.589 178.468 176.870 0.014 0.000 1.087 504 L CA 2.646 57.496 54.840 0.017 0.000 0.757 504 L CB -0.306 41.796 42.059 0.072 0.000 0.896 504 L HN 0.516 nan 8.230 nan 0.000 0.434 505 D N -0.956 119.452 120.400 0.014 0.000 2.907 505 D HA -0.229 4.411 4.640 -0.000 0.000 0.226 505 D C -0.342 175.985 176.300 0.046 0.000 1.141 505 D CA 0.751 54.765 54.000 0.023 0.000 0.779 505 D CB -1.289 39.521 40.800 0.016 0.000 1.095 505 D HN 0.368 nan 8.370 nan 0.000 0.430 506 I N 0.484 121.090 120.570 0.061 0.000 2.478 506 I HA 0.397 4.567 4.170 -0.000 0.000 0.287 506 I C 0.255 176.435 176.117 0.106 0.000 1.042 506 I CA -0.348 61.010 61.300 0.098 0.000 1.067 506 I CB 1.865 39.916 38.000 0.085 0.000 1.233 506 I HN 0.146 nan 8.210 nan 0.000 0.431 507 S N 3.934 119.697 115.700 0.105 0.000 2.776 507 S HA 0.440 4.910 4.470 -0.000 0.000 0.292 507 S C 0.015 174.668 174.600 0.087 0.000 1.187 507 S CA -0.723 57.533 58.200 0.094 0.000 0.834 507 S CB 1.772 65.012 63.200 0.068 0.000 1.199 507 S HN 0.840 nan 8.310 nan 0.000 0.514 508 N N -0.270 118.472 118.700 0.071 0.000 2.721 508 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 508 N C 0.018 175.565 175.510 0.062 0.000 1.072 508 N CA 0.346 53.430 53.050 0.056 0.000 0.710 508 N CB -1.284 37.224 38.487 0.035 0.000 0.993 508 N HN 1.082 nan 8.380 nan 0.000 0.547 509 V N -2.223 117.750 119.914 0.098 0.000 3.036 509 V HA 0.267 4.387 4.120 -0.000 0.000 0.308 509 V C 1.519 177.668 176.094 0.093 0.000 1.070 509 V CA -0.197 62.167 62.300 0.106 0.000 1.056 509 V CB 1.452 33.399 31.823 0.206 0.000 1.084 509 V HN 0.135 nan 8.190 nan 0.000 0.471 510 K N -0.485 119.966 120.400 0.086 0.000 2.155 510 K HA 0.100 4.420 4.320 -0.000 0.000 0.203 510 K C 0.488 177.179 176.600 0.152 0.000 1.052 510 K CA 1.251 57.588 56.287 0.084 0.000 0.948 510 K CB -0.080 32.453 32.500 0.055 0.000 0.728 510 K HN 0.922 nan 8.250 nan 0.000 0.448 511 H N -0.725 118.381 119.070 0.061 0.000 3.042 511 H HA 0.247 4.803 4.556 0.000 0.000 0.345 511 H C -1.806 173.558 175.328 0.060 0.000 1.052 511 H CA -0.871 55.213 56.048 0.061 0.000 1.311 511 H CB 1.508 31.306 29.762 0.059 0.000 1.810 511 H HN -0.241 nan 8.280 nan 0.000 0.505 512 V N 6.934 126.966 119.914 0.197 0.000 2.483 512 V HA 0.351 4.471 4.120 -0.000 0.000 0.295 512 V C -0.024 175.996 176.094 -0.123 0.000 1.035 512 V CA -0.460 61.860 62.300 0.034 0.000 0.896 512 V CB 1.533 33.431 31.823 0.124 0.000 0.986 512 V HN 0.543 nan 8.190 nan 0.000 0.447 513 I N 4.637 125.078 120.570 -0.214 0.000 2.410 513 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 513 I C -0.261 175.771 176.117 -0.143 0.000 1.009 513 I CA -0.512 60.619 61.300 -0.282 0.000 1.111 513 I CB 1.591 39.347 38.000 -0.406 0.000 1.262 513 I HN 0.486 nan 8.210 nan 0.000 0.443 514 N N 6.149 124.775 118.700 -0.123 0.000 2.555 514 N HA 0.085 4.825 4.740 -0.000 0.000 0.244 514 N C 0.688 176.049 175.510 -0.250 0.000 1.114 514 N CA 0.014 53.042 53.050 -0.036 0.000 0.963 514 N CB 0.623 39.135 38.487 0.041 0.000 1.276 514 N HN 0.586 nan 8.380 nan 0.000 0.510 515 F N 1.435 121.162 119.950 -0.371 0.000 2.134 515 F HA -0.084 4.443 4.527 -0.000 0.000 0.299 515 F C 0.227 175.958 175.800 -0.115 0.000 1.097 515 F CA 1.087 58.860 58.000 -0.379 0.000 1.264 515 F CB 0.491 39.389 39.000 -0.169 0.000 1.001 515 F HN 0.203 nan 8.300 nan 0.000 0.479 516 D N 0.821 121.303 120.400 0.137 0.000 2.375 516 D HA 0.292 4.932 4.640 -0.000 0.000 0.247 516 D C -0.439 175.861 176.300 0.001 0.000 1.061 516 D CA -0.338 53.679 54.000 0.029 0.000 0.834 516 D CB 2.080 42.924 40.800 0.073 0.000 1.247 516 D HN 0.024 nan 8.370 nan 0.000 0.489 517 L N 3.077 124.266 121.223 -0.057 0.000 2.452 517 L HA 0.229 4.569 4.340 -0.000 0.000 0.267 517 L C -1.688 175.148 176.870 -0.057 0.000 1.188 517 L CA -1.099 53.719 54.840 -0.036 0.000 0.821 517 L CB 0.351 42.361 42.059 -0.082 0.000 1.102 517 L HN 0.178 nan 8.230 nan 0.000 0.470 518 P HA 0.120 nan 4.420 nan 0.000 0.278 518 P C -0.011 177.249 177.300 -0.066 0.000 1.266 518 P CA -0.569 62.493 63.100 -0.063 0.000 0.807 518 P CB 1.112 32.761 31.700 -0.086 0.000 1.094 519 S N -1.593 114.071 115.700 -0.060 0.000 2.489 519 S HA -0.008 4.462 4.470 -0.000 0.000 0.228 519 S C 0.387 174.961 174.600 -0.044 0.000 0.995 519 S CA 0.395 58.560 58.200 -0.057 0.000 0.934 519 S CB -0.533 62.639 63.200 -0.047 0.000 0.771 519 S HN 0.539 nan 8.310 nan 0.000 0.522 520 D N -0.440 119.935 120.400 -0.042 0.000 2.498 520 D HA 0.482 5.122 4.640 -0.000 0.000 0.247 520 D C 0.539 176.819 176.300 -0.033 0.000 1.070 520 D CA -0.684 53.296 54.000 -0.032 0.000 0.842 520 D CB 1.317 42.103 40.800 -0.024 0.000 1.361 520 D HN -0.046 nan 8.370 nan 0.000 0.484 521 I N 2.586 123.142 120.570 -0.023 0.000 2.454 521 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 521 I C 1.647 177.772 176.117 0.014 0.000 1.156 521 I CA 1.366 62.661 61.300 -0.008 0.000 1.433 521 I CB 0.039 38.023 38.000 -0.026 0.000 1.082 521 I HN 0.475 nan 8.210 nan 0.000 0.432 522 E N 0.563 120.754 120.200 -0.015 0.000 2.204 522 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 522 E C 2.066 178.569 176.600 -0.162 0.000 0.989 522 E CA 0.976 57.362 56.400 -0.023 0.000 0.824 522 E CB -0.126 29.584 29.700 0.016 0.000 0.756 522 E HN 0.629 nan 8.360 nan 0.000 0.477 523 E N -0.476 119.583 120.200 -0.236 0.000 2.072 523 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 523 E C 1.927 178.141 176.600 -0.644 0.000 0.982 523 E CA 0.610 56.637 56.400 -0.621 0.000 0.803 523 E CB -0.275 29.242 29.700 -0.305 0.000 0.755 523 E HN 0.273 nan 8.360 nan 0.000 0.453 524 Y N 1.675 121.751 120.300 -0.375 0.000 2.102 524 Y HA -0.339 4.211 4.550 -0.000 0.000 0.280 524 Y C 2.166 177.925 175.900 -0.234 0.000 1.178 524 Y CA 1.583 59.524 58.100 -0.265 0.000 1.146 524 Y CB -0.339 38.042 38.460 -0.131 0.000 0.968 524 Y HN -0.178 nan 8.280 nan 0.000 0.504 525 V N 0.898 120.770 119.914 -0.069 0.000 2.255 525 V HA -0.399 3.720 4.120 -0.000 0.000 0.247 525 V C 2.392 178.415 176.094 -0.117 0.000 1.051 525 V CA 2.575 64.843 62.300 -0.053 0.000 1.018 525 V CB -1.266 30.579 31.823 0.036 0.000 0.641 525 V HN 0.770 nan 8.190 nan 0.000 0.445 526 H N 0.244 119.260 119.070 -0.090 0.000 2.462 526 H HA -0.017 4.539 4.556 -0.000 0.000 0.292 526 H C 2.202 177.441 175.328 -0.147 0.000 1.049 526 H CA 1.358 57.349 56.048 -0.094 0.000 1.334 526 H CB -0.559 29.162 29.762 -0.068 0.000 1.404 526 H HN 0.294 nan 8.280 nan 0.000 0.544 527 R N 0.537 120.884 120.500 -0.256 0.000 2.073 527 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 527 R C 2.395 178.634 176.300 -0.101 0.000 1.134 527 R CA 1.981 57.903 56.100 -0.298 0.000 0.952 527 R CB -0.413 29.437 30.300 -0.749 0.000 0.850 527 R HN 0.607 nan 8.270 nan 0.000 0.433 528 I N -2.640 117.772 120.570 -0.263 0.000 2.928 528 I HA 0.119 4.289 4.170 -0.000 0.000 0.266 528 I C 1.873 177.957 176.117 -0.056 0.000 1.234 528 I CA 1.307 62.494 61.300 -0.188 0.000 1.483 528 I CB -0.293 37.474 38.000 -0.389 0.000 1.097 528 I HN 0.009 nan 8.210 nan 0.000 0.455 529 G N 1.328 110.109 108.800 -0.031 0.000 2.598 529 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.215 529 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.215 529 G C 1.646 176.578 174.900 0.053 0.000 1.131 529 G CA -0.057 45.056 45.100 0.022 0.000 0.785 529 G HN 0.412 nan 8.290 nan 0.000 0.539 530 R N -0.307 120.241 120.500 0.080 0.000 2.323 530 R HA 0.070 4.410 4.340 -0.000 0.000 0.198 530 R C 0.721 177.084 176.300 0.104 0.000 0.988 530 R CA 0.377 56.542 56.100 0.108 0.000 1.041 530 R CB 0.032 30.431 30.300 0.165 0.000 0.926 530 R HN 0.230 nan 8.270 nan 0.000 0.476 531 T N -0.360 114.247 114.554 0.088 0.000 2.895 531 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 531 T C 0.019 174.757 174.700 0.064 0.000 1.014 531 T CA 0.288 62.441 62.100 0.088 0.000 1.037 531 T CB 1.527 70.460 68.868 0.107 0.000 1.006 531 T HN 0.462 nan 8.240 nan 0.000 0.468 532 G N 2.602 111.436 108.800 0.056 0.000 2.730 532 G HA2 0.099 4.059 3.960 -0.000 0.000 0.686 532 G HA3 0.099 4.059 3.960 -0.000 0.000 0.686 532 G C -0.801 174.121 174.900 0.036 0.000 1.343 532 G CA -0.116 45.009 45.100 0.041 0.000 0.826 532 G HN 0.973 nan 8.290 nan 0.000 0.582 533 R N -1.149 119.368 120.500 0.028 0.000 2.781 533 R HA 0.679 5.019 4.340 -0.000 0.000 0.269 533 R C -0.517 175.795 176.300 0.020 0.000 1.025 533 R CA -0.723 55.391 56.100 0.024 0.000 0.914 533 R CB 1.290 31.602 30.300 0.020 0.000 1.236 533 R HN 0.931 nan 8.270 nan 0.000 0.465 534 V N 2.212 122.136 119.914 0.018 0.000 2.599 534 V HA 0.266 4.386 4.120 -0.000 0.000 0.300 534 V C 1.335 177.438 176.094 0.014 0.000 1.034 534 V CA 1.977 64.286 62.300 0.016 0.000 1.115 534 V CB 0.811 32.643 31.823 0.014 0.000 0.934 534 V HN 1.087 nan 8.190 nan 0.000 0.485 535 G N 4.011 112.819 108.800 0.014 0.000 2.176 535 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 535 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 535 G C 0.042 174.949 174.900 0.012 0.000 0.979 535 G CA 0.340 45.447 45.100 0.012 0.000 0.641 535 G HN 0.687 nan 8.290 nan 0.000 0.530 536 N N -1.039 117.670 118.700 0.014 0.000 2.469 536 N HA 0.739 5.479 4.740 -0.000 0.000 0.286 536 N C -0.653 174.868 175.510 0.017 0.000 1.275 536 N CA -0.980 52.078 53.050 0.014 0.000 0.790 536 N CB 1.593 40.089 38.487 0.014 0.000 1.446 536 N HN 0.087 nan 8.380 nan 0.000 0.501 537 L N 0.692 121.925 121.223 0.017 0.000 2.309 537 L HA 0.526 4.866 4.340 -0.000 0.000 0.282 537 L C 0.966 177.850 176.870 0.025 0.000 1.036 537 L CA -0.621 54.232 54.840 0.021 0.000 0.806 537 L CB 1.403 43.473 42.059 0.019 0.000 1.220 537 L HN 0.575 nan 8.230 nan 0.000 0.429 538 G N 1.800 110.620 108.800 0.033 0.000 2.547 538 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 538 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 538 G C -1.377 173.551 174.900 0.047 0.000 1.211 538 G CA -0.333 44.794 45.100 0.045 0.000 0.950 538 G HN 0.406 nan 8.290 nan 0.000 0.504 539 L N 0.166 121.430 121.223 0.069 0.000 2.439 539 L HA 0.755 5.095 4.340 -0.000 0.000 0.270 539 L C -0.315 176.682 176.870 0.211 0.000 0.972 539 L CA -0.697 54.187 54.840 0.075 0.000 0.836 539 L CB 1.648 43.663 42.059 -0.074 0.000 1.255 539 L HN 0.777 nan 8.230 nan 0.000 0.404 540 A N 3.186 126.123 122.820 0.194 0.000 2.332 540 A HA 0.811 5.131 4.320 -0.000 0.000 0.300 540 A C -0.573 177.162 177.584 0.251 0.000 1.153 540 A CA -0.401 51.763 52.037 0.212 0.000 0.764 540 A CB 1.002 20.049 19.000 0.079 0.000 1.174 540 A HN 0.630 nan 8.150 nan 0.000 0.467 541 T N 1.894 116.628 114.554 0.301 0.000 2.824 541 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 541 T C -0.021 174.775 174.700 0.160 0.000 0.995 541 T CA -0.244 62.043 62.100 0.312 0.000 1.009 541 T CB 1.283 70.432 68.868 0.469 0.000 0.955 541 T HN 0.544 nan 8.240 nan 0.000 0.452 542 S N 1.823 117.671 115.700 0.247 0.000 2.536 542 S HA 0.689 5.159 4.470 -0.000 0.000 0.287 542 S C -1.323 173.487 174.600 0.350 0.000 1.101 542 S CA -0.740 57.571 58.200 0.184 0.000 0.950 542 S CB 0.776 64.168 63.200 0.320 0.000 1.056 542 S HN 0.458 nan 8.310 nan 0.000 0.481 543 F N 2.401 122.354 119.950 0.005 0.000 2.415 543 F HA 0.568 5.095 4.527 -0.000 0.000 0.348 543 F C -0.314 175.393 175.800 -0.156 0.000 1.119 543 F CA -1.838 56.050 58.000 -0.187 0.000 1.069 543 F CB 0.523 39.282 39.000 -0.402 0.000 1.124 543 F HN 0.512 nan 8.300 nan 0.000 0.472 544 F N 4.732 124.559 119.950 -0.206 0.000 2.520 544 F HA 0.569 5.096 4.527 0.000 0.000 0.322 544 F C -0.582 174.627 175.800 -0.986 0.000 1.103 544 F CA -0.483 57.306 58.000 -0.352 0.000 0.926 544 F CB 1.322 40.332 39.000 0.017 0.000 1.154 544 F HN 0.655 nan 8.300 nan 0.000 0.453 545 N N 1.541 119.702 118.700 -0.898 0.000 3.506 545 N HA 0.203 4.943 4.740 -0.000 0.000 0.331 545 N C -0.211 174.895 175.510 -0.675 0.000 1.631 545 N CA -0.682 51.571 53.050 -1.328 0.000 0.786 545 N CB 0.321 38.164 38.487 -1.072 0.000 2.023 545 N HN 0.389 nan 8.380 nan 0.000 0.621 546 E N -0.041 119.974 120.200 -0.309 0.000 2.265 546 E HA -0.084 4.266 4.350 -0.000 0.000 0.196 546 E C 1.160 177.691 176.600 -0.115 0.000 0.996 546 E CA 0.616 57.027 56.400 0.018 0.000 0.832 546 E CB -0.176 29.599 29.700 0.125 0.000 0.756 546 E HN 0.442 nan 8.360 nan 0.000 0.491 547 R N 0.586 120.947 120.500 -0.231 0.000 2.200 547 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 547 R C 0.826 176.962 176.300 -0.273 0.000 1.127 547 R CA 1.062 57.032 56.100 -0.217 0.000 0.989 547 R CB -0.226 29.935 30.300 -0.231 0.000 0.869 547 R HN 0.201 nan 8.270 nan 0.000 0.459 548 N N -0.169 118.252 118.700 -0.466 0.000 2.214 548 N HA 0.152 4.892 4.740 -0.000 0.000 0.214 548 N C 0.988 176.284 175.510 -0.357 0.000 1.132 548 N CA -0.178 52.486 53.050 -0.644 0.000 0.856 548 N CB 0.401 38.036 38.487 -1.420 0.000 1.020 548 N HN 0.082 nan 8.380 nan 0.000 0.509 549 I N 1.408 121.928 120.570 -0.083 0.000 2.335 549 I HA -0.328 3.842 4.170 -0.000 0.000 0.251 549 I C 1.916 178.092 176.117 0.098 0.000 1.129 549 I CA 0.950 62.329 61.300 0.132 0.000 1.402 549 I CB -0.300 37.769 38.000 0.115 0.000 1.069 549 I HN 0.367 nan 8.210 nan 0.000 0.424 550 N N 1.646 120.353 118.700 0.013 0.000 2.205 550 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 550 N C 1.609 177.131 175.510 0.020 0.000 1.015 550 N CA 1.546 54.601 53.050 0.008 0.000 0.862 550 N CB -0.661 37.813 38.487 -0.023 0.000 0.986 550 N HN 0.446 nan 8.380 nan 0.000 0.429 551 I N -0.084 120.499 120.570 0.021 0.000 3.883 551 I HA 0.012 4.182 4.170 -0.000 0.000 0.326 551 I C 0.741 176.934 176.117 0.127 0.000 1.283 551 I CA 0.131 61.452 61.300 0.035 0.000 1.161 551 I CB -0.143 37.845 38.000 -0.020 0.000 1.012 551 I HN 0.042 nan 8.210 nan 0.000 0.421 552 T N 1.255 115.943 114.554 0.224 0.000 2.570 552 T HA -0.295 4.055 4.350 -0.000 0.000 0.266 552 T C 1.882 176.632 174.700 0.084 0.000 1.071 552 T CA 1.991 64.241 62.100 0.250 0.000 1.172 552 T CB -0.177 68.841 68.868 0.252 0.000 0.864 552 T HN 0.164 nan 8.240 nan 0.000 0.421 553 K N 1.263 121.695 120.400 0.052 0.000 2.057 553 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 553 K C 1.881 178.473 176.600 -0.012 0.000 1.050 553 K CA 1.526 57.819 56.287 0.010 0.000 0.935 553 K CB -0.713 31.793 32.500 0.011 0.000 0.715 553 K HN 0.194 nan 8.250 nan 0.000 0.439 554 D N 0.125 120.519 120.400 -0.010 0.000 2.117 554 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 554 D C 1.787 178.047 176.300 -0.067 0.000 0.987 554 D CA 0.953 54.935 54.000 -0.031 0.000 0.829 554 D CB -0.225 40.559 40.800 -0.027 0.000 0.961 554 D HN 0.167 nan 8.370 nan 0.000 0.460 555 L N 0.487 121.659 121.223 -0.084 0.000 2.027 555 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 555 L C 2.088 178.875 176.870 -0.138 0.000 1.074 555 L CA 1.210 55.947 54.840 -0.171 0.000 0.745 555 L CB -0.752 41.220 42.059 -0.145 0.000 0.898 555 L HN 0.005 nan 8.230 nan 0.000 0.433 556 L N -0.221 120.939 121.223 -0.106 0.000 1.989 556 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 556 L C 2.077 178.898 176.870 -0.081 0.000 1.071 556 L CA 2.076 56.848 54.840 -0.114 0.000 0.749 556 L CB -1.133 40.862 42.059 -0.107 0.000 0.890 556 L HN 0.316 nan 8.230 nan 0.000 0.431 557 D N -0.548 119.816 120.400 -0.059 0.000 2.149 557 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 557 D C 2.279 178.559 176.300 -0.033 0.000 0.990 557 D CA 1.687 55.663 54.000 -0.040 0.000 0.839 557 D CB -0.270 40.514 40.800 -0.028 0.000 0.948 557 D HN 0.452 nan 8.370 nan 0.000 0.460 558 L N 0.075 121.273 121.223 -0.041 0.000 2.027 558 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 558 L C 2.265 179.132 176.870 -0.005 0.000 1.074 558 L CA 0.925 55.755 54.840 -0.016 0.000 0.745 558 L CB -0.113 41.933 42.059 -0.022 0.000 0.898 558 L HN 0.021 nan 8.230 nan 0.000 0.433 559 L N -1.169 120.034 121.223 -0.033 0.000 2.046 559 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 559 L C 2.478 179.335 176.870 -0.022 0.000 1.077 559 L CA 1.051 55.878 54.840 -0.021 0.000 0.747 559 L CB -0.595 41.427 42.059 -0.061 0.000 0.896 559 L HN 0.139 nan 8.230 nan 0.000 0.432 560 V N 0.110 120.003 119.914 -0.037 0.000 2.295 560 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 560 V C 2.473 178.558 176.094 -0.014 0.000 1.049 560 V CA 2.189 64.471 62.300 -0.031 0.000 1.024 560 V CB -0.484 31.316 31.823 -0.038 0.000 0.648 560 V HN 0.532 nan 8.190 nan 0.000 0.447 561 E N 0.568 120.764 120.200 -0.008 0.000 2.150 561 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 561 E C 1.827 178.434 176.600 0.011 0.000 0.985 561 E CA 1.191 57.592 56.400 0.002 0.000 0.814 561 E CB -0.225 29.478 29.700 0.006 0.000 0.752 561 E HN 0.567 nan 8.360 nan 0.000 0.466 562 A N 0.613 123.443 122.820 0.018 0.000 2.278 562 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 562 A C 0.188 177.784 177.584 0.021 0.000 1.213 562 A CA 0.310 52.364 52.037 0.027 0.000 0.840 562 A CB -0.326 18.702 19.000 0.047 0.000 0.866 562 A HN 0.280 nan 8.150 nan 0.000 0.489 563 K N -0.361 120.045 120.400 0.010 0.000 3.096 563 K HA -0.166 4.154 4.320 -0.000 0.000 0.266 563 K C -0.389 176.216 176.600 0.007 0.000 1.043 563 K CA 0.790 57.080 56.287 0.004 0.000 0.758 563 K CB -1.303 31.201 32.500 0.006 0.000 1.260 563 K HN 0.562 nan 8.250 nan 0.000 0.481 564 Q N 0.814 120.619 119.800 0.007 0.000 2.180 564 Q HA 0.240 4.580 4.340 -0.000 0.000 0.241 564 Q C 0.040 176.036 176.000 -0.006 0.000 0.970 564 Q CA -0.477 55.334 55.803 0.014 0.000 0.919 564 Q CB 0.872 29.631 28.738 0.035 0.000 1.222 564 Q HN 0.285 nan 8.270 nan 0.000 0.482 565 E N 0.166 120.366 120.200 0.000 0.000 2.384 565 E HA 0.190 4.540 4.350 -0.000 0.000 0.266 565 E C -1.096 175.466 176.600 -0.064 0.000 1.012 565 E CA -0.114 56.274 56.400 -0.020 0.000 0.901 565 E CB 0.660 30.363 29.700 0.006 0.000 0.967 565 E HN 0.145 nan 8.360 nan 0.000 0.435 566 V N 7.255 127.106 119.914 -0.105 0.000 2.326 566 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 566 V C -2.126 173.815 176.094 -0.256 0.000 1.015 566 V CA -1.726 60.461 62.300 -0.189 0.000 0.823 566 V CB 1.202 32.925 31.823 -0.166 0.000 1.009 566 V HN 0.772 nan 8.190 nan 0.000 0.436 567 P HA 0.077 nan 4.420 nan 0.000 0.266 567 P C 1.069 178.035 177.300 -0.557 0.000 1.195 567 P CA 0.238 63.018 63.100 -0.534 0.000 0.768 567 P CB 0.787 31.838 31.700 -1.082 0.000 0.838 568 S N 2.689 118.201 115.700 -0.314 0.000 2.382 568 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 568 S C 1.503 175.988 174.600 -0.190 0.000 1.027 568 S CA 1.082 59.166 58.200 -0.194 0.000 0.991 568 S CB -0.645 62.513 63.200 -0.070 0.000 0.823 568 S HN 0.684 nan 8.310 nan 0.000 0.469 569 W N 0.582 121.812 121.300 -0.116 0.000 2.425 569 W HA 0.005 4.665 4.660 -0.000 0.000 0.277 569 W C 1.638 178.065 176.519 -0.153 0.000 1.231 569 W CA 0.246 57.491 57.345 -0.167 0.000 1.248 569 W CB -0.977 28.336 29.460 -0.245 0.000 1.117 569 W HN 0.345 nan 8.180 nan 0.000 0.568 570 L N 1.624 122.376 121.223 -0.785 0.000 2.072 570 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 570 L C 2.691 179.375 176.870 -0.310 0.000 1.079 570 L CA 2.289 56.711 54.840 -0.696 0.000 0.752 570 L CB -1.099 40.349 42.059 -1.019 0.000 0.906 570 L HN -0.044 nan 8.230 nan 0.000 0.436 571 E N -0.437 119.587 120.200 -0.293 0.000 2.058 571 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 571 E C 1.866 178.411 176.600 -0.092 0.000 0.997 571 E CA 1.882 58.184 56.400 -0.164 0.000 0.801 571 E CB -0.062 29.548 29.700 -0.151 0.000 0.746 571 E HN 0.637 nan 8.360 nan 0.000 0.450 572 N N -0.768 117.888 118.700 -0.072 0.000 2.331 572 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 572 N C 1.685 177.199 175.510 0.007 0.000 1.019 572 N CA 0.820 53.855 53.050 -0.026 0.000 0.881 572 N CB 0.039 38.515 38.487 -0.019 0.000 0.972 572 N HN 0.134 nan 8.380 nan 0.000 0.435 573 M N 0.726 120.347 119.600 0.035 0.000 2.156 573 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 573 M C 1.116 177.454 176.300 0.064 0.000 1.067 573 M CA 0.373 55.724 55.300 0.086 0.000 1.131 573 M CB -0.069 32.647 32.600 0.192 0.000 1.368 573 M HN 0.126 nan 8.290 nan 0.000 0.416 574 A N 0.000 122.833 122.820 0.022 0.000 2.254 574 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 574 A CA 0.000 52.043 52.037 0.009 0.000 0.836 574 A CB 0.000 18.983 19.000 -0.027 0.000 0.831 574 A HN 0.000 nan 8.150 nan 0.000 0.486