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 3fwz_1_B DATA FIRST_RESID 414 DATA SEQUENCE VDIcNHALLV GYGRVGSLLG EKLLASDIPL VVIETSRTRV DELRERGVRA DATA SEQUENCE VLGNAANEEI XQLAHLEcAK WLILTIPNGY EAGEIVASAR AKNPDIEIIA DATA SEQUENCE RAHYDDEVAY ITERGANQVV XGEREIARTX LELLE 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 414 V HA 0.000 nan 4.120 nan 0.000 0.244 414 V C 0.000 175.867 176.094 -0.378 0.000 1.182 414 V CA 0.000 61.895 62.300 -0.675 0.000 1.235 414 V CB 0.000 31.654 31.823 -0.281 0.000 1.184 415 D N -0.042 120.207 120.400 -0.251 0.000 2.479 415 D HA 0.701 5.341 4.640 -0.000 0.000 0.218 415 D C 0.206 176.499 176.300 -0.013 0.000 1.177 415 D CA 0.611 54.578 54.000 -0.055 0.000 0.830 415 D CB 0.881 41.649 40.800 -0.054 0.000 1.014 415 D HN 0.785 nan 8.370 nan 0.000 0.503 416 I N -0.270 120.276 120.570 -0.039 0.000 2.582 416 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 416 I C -1.305 174.836 176.117 0.040 0.000 1.066 416 I CA -0.581 60.676 61.300 -0.072 0.000 1.053 416 I CB 1.993 39.829 38.000 -0.272 0.000 1.241 416 I HN 0.210 nan 8.210 nan 0.000 0.421 417 c N 4.080 122.745 118.600 0.109 0.000 3.108 417 c HA 0.507 5.077 4.570 -0.000 0.000 0.321 417 c C 0.305 174.594 174.090 0.332 0.000 1.357 417 c CA -0.514 55.977 56.329 0.270 0.000 1.562 417 c CB 1.601 44.188 42.510 0.130 0.000 2.003 417 c HN 0.956 nan 8.230 nan 0.000 0.460 418 N N 1.160 120.007 118.700 0.246 0.000 2.693 418 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 418 N C -0.160 175.444 175.510 0.157 0.000 1.119 418 N CA 1.415 54.515 53.050 0.084 0.000 0.717 418 N CB -1.540 36.961 38.487 0.023 0.000 1.071 418 N HN 0.947 nan 8.380 nan 0.000 0.555 419 H N -1.428 117.705 119.070 0.106 0.000 2.517 419 H HA 0.725 5.281 4.556 -0.000 0.000 0.346 419 H C 0.285 175.818 175.328 0.342 0.000 1.222 419 H CA -0.387 55.785 56.048 0.206 0.000 1.314 419 H CB 0.724 30.576 29.762 0.149 0.000 1.609 419 H HN 0.121 nan 8.280 nan 0.000 0.571 420 A N 1.810 124.895 122.820 0.442 0.000 2.362 420 A HA 0.334 4.654 4.320 -0.000 0.000 0.276 420 A C -0.444 177.261 177.584 0.201 0.000 1.153 420 A CA -0.583 51.662 52.037 0.346 0.000 0.813 420 A CB -0.327 18.751 19.000 0.130 0.000 1.081 420 A HN 0.486 nan 8.150 nan 0.000 0.507 421 L N 4.269 125.563 121.223 0.118 0.000 2.277 421 L HA 0.563 4.903 4.340 -0.000 0.000 0.284 421 L C -0.927 176.008 176.870 0.109 0.000 1.028 421 L CA -0.708 54.203 54.840 0.119 0.000 0.835 421 L CB 0.978 43.060 42.059 0.038 0.000 1.215 421 L HN 0.603 nan 8.230 nan 0.000 0.425 422 L N 6.490 127.785 121.223 0.121 0.000 2.287 422 L HA 0.581 4.921 4.340 -0.000 0.000 0.287 422 L C -0.952 175.987 176.870 0.115 0.000 1.022 422 L CA -0.183 54.722 54.840 0.109 0.000 0.814 422 L CB 1.634 43.776 42.059 0.139 0.000 1.217 422 L HN 0.349 nan 8.230 nan 0.000 0.420 423 V N 5.547 125.515 119.914 0.091 0.000 2.350 423 V HA 0.860 4.980 4.120 -0.000 0.000 0.276 423 V C 0.528 176.677 176.094 0.091 0.000 1.028 423 V CA 0.118 62.471 62.300 0.088 0.000 0.860 423 V CB 0.416 32.281 31.823 0.070 0.000 0.990 423 V HN 1.108 nan 8.190 nan 0.000 0.453 424 G N 3.960 112.829 108.800 0.116 0.000 2.907 424 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 424 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 424 G C -1.129 173.878 174.900 0.178 0.000 1.115 424 G CA -0.507 44.664 45.100 0.118 0.000 0.760 424 G HN 0.937 nan 8.290 nan 0.000 0.620 425 Y N 2.286 122.597 120.300 0.018 0.000 2.685 425 Y HA 0.502 5.052 4.550 -0.000 0.000 0.284 425 Y C 1.188 177.095 175.900 0.012 0.000 0.944 425 Y CA 0.490 58.598 58.100 0.013 0.000 1.107 425 Y CB 0.201 38.667 38.460 0.011 0.000 1.188 425 Y HN 0.993 nan 8.280 nan 0.000 0.635 426 G N 0.343 109.157 108.800 0.023 0.000 3.022 426 G HA2 0.143 4.103 3.960 -0.000 0.000 0.157 426 G HA3 0.143 4.103 3.960 -0.000 0.000 0.157 426 G C 0.854 175.720 174.900 -0.057 0.000 1.468 426 G CA -0.487 44.617 45.100 0.007 0.000 1.058 426 G HN 0.321 nan 8.290 nan 0.000 0.581 427 R N -1.313 119.167 120.500 -0.033 0.000 2.103 427 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 427 R C 2.499 178.753 176.300 -0.076 0.000 1.142 427 R CA 1.541 57.614 56.100 -0.045 0.000 0.960 427 R CB -0.593 29.695 30.300 -0.019 0.000 0.858 427 R HN 0.242 nan 8.270 nan 0.000 0.439 428 V N -0.745 119.129 119.914 -0.067 0.000 2.331 428 V HA -0.023 4.097 4.120 -0.000 0.000 0.242 428 V C 2.304 178.306 176.094 -0.154 0.000 1.034 428 V CA 1.924 64.175 62.300 -0.081 0.000 1.027 428 V CB -0.664 31.138 31.823 -0.034 0.000 0.667 428 V HN 0.521 nan 8.190 nan 0.000 0.457 429 G N 0.417 109.110 108.800 -0.179 0.000 2.408 429 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 429 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 429 G C 1.890 176.363 174.900 -0.713 0.000 1.150 429 G CA 1.396 46.326 45.100 -0.283 0.000 0.776 429 G HN 0.613 nan 8.290 nan 0.000 0.542 430 S N 0.471 115.688 115.700 -0.806 0.000 2.383 430 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 430 S C 2.350 176.646 174.600 -0.507 0.000 1.026 430 S CA 0.946 58.502 58.200 -1.074 0.000 0.981 430 S CB -0.386 62.538 63.200 -0.460 0.000 0.818 430 S HN 0.277 nan 8.310 nan 0.000 0.472 431 L N 0.080 121.126 121.223 -0.296 0.000 2.056 431 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 431 L C 2.682 179.455 176.870 -0.160 0.000 1.078 431 L CA 0.968 55.705 54.840 -0.171 0.000 0.749 431 L CB -0.542 41.446 42.059 -0.119 0.000 0.901 431 L HN 0.316 nan 8.230 nan 0.000 0.433 432 L N 0.132 121.243 121.223 -0.188 0.000 2.027 432 L HA -0.052 4.288 4.340 -0.000 0.000 0.206 432 L C 2.390 179.189 176.870 -0.119 0.000 1.074 432 L CA 2.115 56.868 54.840 -0.145 0.000 0.745 432 L CB -1.238 40.738 42.059 -0.138 0.000 0.898 432 L HN 0.143 nan 8.230 nan 0.000 0.433 433 G N -1.180 107.527 108.800 -0.154 0.000 2.422 433 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 433 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 433 G C 1.397 176.347 174.900 0.085 0.000 1.146 433 G CA 0.574 45.709 45.100 0.058 0.000 0.769 433 G HN 0.407 nan 8.290 nan 0.000 0.547 434 E N 0.856 121.071 120.200 0.025 0.000 2.110 434 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 434 E C 2.541 179.146 176.600 0.009 0.000 0.988 434 E CA 0.706 57.132 56.400 0.044 0.000 0.804 434 E CB -0.156 29.557 29.700 0.022 0.000 0.745 434 E HN 0.292 nan 8.360 nan 0.000 0.458 435 K N 0.637 121.022 120.400 -0.025 0.000 2.057 435 K HA -0.010 4.310 4.320 -0.000 0.000 0.206 435 K C 2.455 179.033 176.600 -0.037 0.000 1.050 435 K CA 0.450 56.716 56.287 -0.035 0.000 0.935 435 K CB -0.481 31.985 32.500 -0.057 0.000 0.715 435 K HN 0.176 nan 8.250 nan 0.000 0.439 436 L N 0.844 122.041 121.223 -0.045 0.000 2.012 436 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 436 L C 2.501 179.366 176.870 -0.008 0.000 1.073 436 L CA 1.086 55.895 54.840 -0.051 0.000 0.748 436 L CB -0.608 41.411 42.059 -0.066 0.000 0.891 436 L HN 0.075 nan 8.230 nan 0.000 0.431 437 L N -0.353 120.884 121.223 0.023 0.000 2.042 437 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 437 L C 2.837 179.719 176.870 0.019 0.000 1.076 437 L CA 1.197 56.056 54.840 0.032 0.000 0.749 437 L CB -0.765 41.324 42.059 0.049 0.000 0.893 437 L HN 0.257 nan 8.230 nan 0.000 0.432 438 A N -1.267 121.559 122.820 0.011 0.000 2.015 438 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 438 A C 2.326 179.912 177.584 0.003 0.000 1.163 438 A CA 1.733 53.773 52.037 0.006 0.000 0.646 438 A CB -0.349 18.652 19.000 0.001 0.000 0.806 438 A HN 0.344 nan 8.150 nan 0.000 0.448 439 S N -0.140 115.558 115.700 -0.003 0.000 2.605 439 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 439 S C -0.203 174.404 174.600 0.012 0.000 0.958 439 S CA 0.167 58.366 58.200 -0.003 0.000 0.919 439 S CB -0.182 63.004 63.200 -0.023 0.000 0.780 439 S HN 0.585 nan 8.310 nan 0.000 0.507 440 D N 1.472 121.883 120.400 0.019 0.000 2.751 440 D HA -0.144 4.496 4.640 -0.000 0.000 0.233 440 D C -0.554 175.777 176.300 0.051 0.000 1.149 440 D CA 0.551 54.571 54.000 0.033 0.000 0.682 440 D CB -1.067 39.752 40.800 0.032 0.000 1.068 440 D HN 0.295 nan 8.370 nan 0.000 0.429 441 I N 0.642 121.239 120.570 0.045 0.000 2.371 441 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 441 I C -1.685 174.496 176.117 0.107 0.000 1.028 441 I CA -2.136 59.210 61.300 0.078 0.000 1.345 441 I CB 0.187 38.180 38.000 -0.011 0.000 1.407 441 I HN -0.290 nan 8.210 nan 0.000 0.501 442 P HA 0.210 nan 4.420 nan 0.000 0.267 442 P C -0.711 176.708 177.300 0.197 0.000 1.205 442 P CA -0.160 63.033 63.100 0.155 0.000 0.765 442 P CB 0.668 32.473 31.700 0.175 0.000 0.828 443 L N 4.814 126.122 121.223 0.141 0.000 2.408 443 L HA 0.582 4.922 4.340 -0.000 0.000 0.268 443 L C -1.331 175.614 176.870 0.125 0.000 0.986 443 L CA -0.603 54.327 54.840 0.149 0.000 0.820 443 L CB 2.287 44.407 42.059 0.100 0.000 1.303 443 L HN 0.074 nan 8.230 nan 0.000 0.411 444 V N 5.006 125.034 119.914 0.190 0.000 2.588 444 V HA 0.602 4.722 4.120 -0.000 0.000 0.304 444 V C -0.698 175.466 176.094 0.116 0.000 1.042 444 V CA -0.749 61.626 62.300 0.124 0.000 0.877 444 V CB 2.069 33.987 31.823 0.159 0.000 0.996 444 V HN 0.499 nan 8.190 nan 0.000 0.425 445 V N 5.832 125.776 119.914 0.049 0.000 2.417 445 V HA 0.521 4.641 4.120 -0.000 0.000 0.291 445 V C -0.171 175.947 176.094 0.039 0.000 1.024 445 V CA -0.437 61.894 62.300 0.052 0.000 0.861 445 V CB 1.758 33.558 31.823 -0.039 0.000 0.985 445 V HN 0.676 nan 8.190 nan 0.000 0.436 446 I N 4.364 124.975 120.570 0.067 0.000 2.359 446 I HA 0.533 4.703 4.170 -0.000 0.000 0.294 446 I C -0.009 176.145 176.117 0.061 0.000 0.987 446 I CA -0.157 61.175 61.300 0.054 0.000 1.225 446 I CB 1.272 39.309 38.000 0.062 0.000 1.366 446 I HN 0.516 nan 8.210 nan 0.000 0.466 447 E N 3.082 123.308 120.200 0.043 0.000 2.331 447 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 447 E C 0.258 176.881 176.600 0.037 0.000 0.895 447 E CA -0.220 56.211 56.400 0.050 0.000 0.753 447 E CB 2.331 32.059 29.700 0.047 0.000 1.216 447 E HN 0.713 nan 8.360 nan 0.000 0.434 448 T N -1.440 113.139 114.554 0.041 0.000 3.055 448 T HA -0.017 4.333 4.350 -0.000 0.000 0.265 448 T C 1.108 175.824 174.700 0.028 0.000 1.111 448 T CA 0.176 62.295 62.100 0.033 0.000 1.118 448 T CB 0.142 69.031 68.868 0.035 0.000 0.909 448 T HN 0.140 nan 8.240 nan 0.000 0.501 449 S N 1.287 117.006 115.700 0.031 0.000 2.416 449 S HA 0.289 4.759 4.470 -0.000 0.000 0.287 449 S C 1.335 175.944 174.600 0.015 0.000 1.139 449 S CA -0.855 57.361 58.200 0.026 0.000 1.058 449 S CB 0.741 63.962 63.200 0.035 0.000 0.967 449 S HN 0.487 nan 8.310 nan 0.000 0.495 450 R N 3.391 123.897 120.500 0.010 0.000 2.091 450 R HA -0.107 4.233 4.340 -0.000 0.000 0.238 450 R C 1.595 177.895 176.300 -0.001 0.000 1.136 450 R CA 2.330 58.432 56.100 0.003 0.000 0.959 450 R CB -0.805 29.497 30.300 0.003 0.000 0.856 450 R HN 0.720 nan 8.270 nan 0.000 0.437 451 T N 0.326 114.884 114.554 0.006 0.000 2.708 451 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 451 T C 1.764 176.465 174.700 0.002 0.000 1.037 451 T CA 1.610 63.713 62.100 0.005 0.000 1.146 451 T CB -0.253 68.622 68.868 0.012 0.000 0.865 451 T HN 0.226 nan 8.240 nan 0.000 0.435 452 R N 0.826 121.331 120.500 0.009 0.000 2.075 452 R HA 0.016 4.356 4.340 -0.000 0.000 0.232 452 R C 2.280 178.552 176.300 -0.048 0.000 1.126 452 R CA 0.947 57.050 56.100 0.004 0.000 0.963 452 R CB -1.011 29.317 30.300 0.048 0.000 0.858 452 R HN 0.241 nan 8.270 nan 0.000 0.435 453 V N 1.219 121.109 119.914 -0.040 0.000 2.287 453 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 453 V C 1.583 177.642 176.094 -0.059 0.000 1.053 453 V CA 2.279 64.544 62.300 -0.059 0.000 1.027 453 V CB -0.531 31.271 31.823 -0.035 0.000 0.646 453 V HN 0.355 nan 8.190 nan 0.000 0.447 454 D N -0.311 120.067 120.400 -0.038 0.000 2.117 454 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 454 D C 2.239 178.515 176.300 -0.040 0.000 0.987 454 D CA 1.291 55.271 54.000 -0.033 0.000 0.829 454 D CB -0.159 40.630 40.800 -0.020 0.000 0.961 454 D HN 0.568 nan 8.370 nan 0.000 0.460 455 E N 0.050 120.225 120.200 -0.042 0.000 2.072 455 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 455 E C 2.356 178.915 176.600 -0.070 0.000 0.985 455 E CA 0.383 56.760 56.400 -0.039 0.000 0.801 455 E CB -0.030 29.657 29.700 -0.022 0.000 0.750 455 E HN 0.233 nan 8.360 nan 0.000 0.452 456 L N 0.457 121.608 121.223 -0.121 0.000 2.017 456 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 456 L C 2.527 179.330 176.870 -0.111 0.000 1.073 456 L CA 1.253 55.990 54.840 -0.173 0.000 0.745 456 L CB -0.273 41.613 42.059 -0.289 0.000 0.894 456 L HN 0.038 nan 8.230 nan 0.000 0.432 457 R N -0.490 119.959 120.500 -0.086 0.000 2.115 457 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 457 R C 2.120 178.392 176.300 -0.047 0.000 1.111 457 R CA 0.727 56.790 56.100 -0.062 0.000 0.976 457 R CB -0.188 30.081 30.300 -0.052 0.000 0.870 457 R HN 0.289 nan 8.270 nan 0.000 0.445 458 E N 0.712 120.887 120.200 -0.042 0.000 2.204 458 E HA -0.155 4.194 4.350 -0.000 0.000 0.195 458 E C 1.383 177.967 176.600 -0.027 0.000 0.990 458 E CA 1.102 57.484 56.400 -0.029 0.000 0.821 458 E CB 0.044 29.730 29.700 -0.023 0.000 0.750 458 E HN 0.325 nan 8.360 nan 0.000 0.477 459 R N -0.730 119.749 120.500 -0.035 0.000 2.359 459 R HA 0.152 4.492 4.340 -0.000 0.000 0.231 459 R C 0.971 177.254 176.300 -0.029 0.000 0.913 459 R CA 0.483 56.566 56.100 -0.027 0.000 1.075 459 R CB 0.487 30.771 30.300 -0.027 0.000 1.087 459 R HN 0.128 nan 8.270 nan 0.000 0.515 460 G N 1.071 109.850 108.800 -0.035 0.000 2.160 460 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.251 460 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.251 460 G C 0.070 174.947 174.900 -0.040 0.000 1.008 460 G CA 0.065 45.146 45.100 -0.033 0.000 0.724 460 G HN 0.153 nan 8.290 nan 0.000 0.514 461 V N 0.646 120.526 119.914 -0.058 0.000 2.439 461 V HA 0.422 4.542 4.120 -0.000 0.000 0.282 461 V C 1.165 177.213 176.094 -0.077 0.000 1.039 461 V CA -0.759 61.500 62.300 -0.069 0.000 0.913 461 V CB 1.387 33.144 31.823 -0.111 0.000 0.983 461 V HN 0.407 nan 8.190 nan 0.000 0.460 462 R N 3.026 123.489 120.500 -0.062 0.000 2.401 462 R HA 0.601 4.941 4.340 -0.000 0.000 0.299 462 R C -0.129 176.131 176.300 -0.067 0.000 1.064 462 R CA 0.140 56.201 56.100 -0.066 0.000 1.000 462 R CB 0.664 30.922 30.300 -0.071 0.000 0.973 462 R HN 0.864 nan 8.270 nan 0.000 0.438 463 A N 2.681 125.460 122.820 -0.068 0.000 2.520 463 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 463 A C -1.161 176.397 177.584 -0.043 0.000 1.051 463 A CA -0.682 51.318 52.037 -0.063 0.000 0.690 463 A CB 1.817 20.759 19.000 -0.098 0.000 1.281 463 A HN 0.413 nan 8.150 nan 0.000 0.402 464 V N 2.385 122.287 119.914 -0.021 0.000 2.487 464 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 464 V C -0.595 175.499 176.094 -0.001 0.000 1.028 464 V CA -0.524 61.770 62.300 -0.011 0.000 0.860 464 V CB 1.449 33.274 31.823 0.004 0.000 0.991 464 V HN 0.857 nan 8.190 nan 0.000 0.427 465 L N 5.330 126.551 121.223 -0.003 0.000 2.278 465 L HA 0.889 5.229 4.340 -0.000 0.000 0.287 465 L C 0.372 177.250 176.870 0.012 0.000 1.072 465 L CA 1.146 55.988 54.840 0.004 0.000 0.819 465 L CB 0.293 42.351 42.059 -0.001 0.000 1.176 465 L HN 0.915 nan 8.230 nan 0.000 0.435 466 G N 3.582 112.394 108.800 0.020 0.000 2.341 466 G HA2 0.021 3.981 3.960 -0.000 0.000 0.293 466 G HA3 0.021 3.981 3.960 -0.000 0.000 0.293 466 G C -1.796 173.122 174.900 0.031 0.000 1.298 466 G CA -0.950 44.164 45.100 0.024 0.000 0.868 466 G HN 0.679 nan 8.290 nan 0.000 0.540 467 N N 0.412 119.131 118.700 0.033 0.000 2.455 467 N HA 0.454 5.194 4.740 -0.000 0.000 0.280 467 N C 1.356 176.891 175.510 0.042 0.000 1.055 467 N CA 0.385 53.457 53.050 0.038 0.000 0.961 467 N CB 1.756 40.265 38.487 0.036 0.000 1.121 467 N HN 0.853 nan 8.380 nan 0.000 0.476 468 A N 3.421 126.269 122.820 0.047 0.000 2.121 468 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 468 A C 1.850 179.461 177.584 0.046 0.000 1.154 468 A CA 1.543 53.610 52.037 0.049 0.000 0.679 468 A CB -0.360 18.672 19.000 0.054 0.000 0.795 468 A HN 0.748 nan 8.150 nan 0.000 0.458 469 A N -0.146 122.701 122.820 0.046 0.000 2.119 469 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 469 A C 1.195 178.802 177.584 0.038 0.000 1.153 469 A CA 0.345 52.408 52.037 0.044 0.000 0.692 469 A CB -0.398 18.631 19.000 0.048 0.000 0.799 469 A HN 0.521 nan 8.150 nan 0.000 0.458 470 N N 0.681 119.403 118.700 0.037 0.000 2.442 470 N HA 0.016 4.756 4.740 -0.000 0.000 0.265 470 N C 0.460 175.990 175.510 0.034 0.000 1.138 470 N CA 0.057 53.126 53.050 0.033 0.000 0.956 470 N CB 0.657 39.162 38.487 0.030 0.000 1.067 470 N HN 0.411 nan 8.380 nan 0.000 0.474 471 E N 2.894 123.113 120.200 0.031 0.000 2.085 471 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 471 E C 0.887 177.508 176.600 0.035 0.000 0.994 471 E CA 1.540 57.959 56.400 0.031 0.000 0.801 471 E CB 0.210 29.925 29.700 0.026 0.000 0.743 471 E HN 0.716 nan 8.360 nan 0.000 0.453 472 E N 0.389 120.608 120.200 0.032 0.000 2.110 472 E HA -0.128 4.221 4.350 -0.000 0.000 0.193 472 E C 1.061 177.684 176.600 0.038 0.000 0.988 472 E CA 0.417 56.837 56.400 0.033 0.000 0.804 472 E CB 0.077 29.793 29.700 0.026 0.000 0.745 472 E HN 0.117 nan 8.360 nan 0.000 0.458 476 L N 1.123 122.398 121.223 0.086 0.000 2.191 476 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 476 L C 1.972 178.847 176.870 0.010 0.000 1.103 476 L CA 1.499 56.363 54.840 0.040 0.000 0.769 476 L CB -0.169 41.899 42.059 0.015 0.000 0.908 476 L HN 0.374 nan 8.230 nan 0.000 0.438 477 A N -2.536 120.330 122.820 0.076 0.000 2.275 477 A HA 0.002 4.322 4.320 -0.000 0.000 0.212 477 A C 0.577 178.332 177.584 0.284 0.000 1.201 477 A CA -0.114 51.988 52.037 0.109 0.000 0.843 477 A CB -0.596 18.478 19.000 0.123 0.000 0.873 477 A HN 0.612 nan 8.150 nan 0.000 0.492 478 H N -2.290 116.856 119.070 0.128 0.000 2.839 478 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 478 H C 1.119 176.570 175.328 0.204 0.000 1.224 478 H CA 0.191 56.338 56.048 0.165 0.000 1.144 478 H CB -1.268 28.578 29.762 0.140 0.000 1.372 478 H HN 0.522 nan 8.280 nan 0.000 0.408 479 L N 0.853 122.203 121.223 0.212 0.000 2.043 479 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 479 L C 2.028 178.921 176.870 0.040 0.000 1.075 479 L CA 2.437 57.333 54.840 0.093 0.000 0.752 479 L CB -0.294 41.803 42.059 0.064 0.000 0.891 479 L HN 0.353 nan 8.230 nan 0.000 0.432 480 E N -1.220 119.000 120.200 0.033 0.000 2.265 480 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 480 E C 1.812 178.393 176.600 -0.031 0.000 0.996 480 E CA 1.254 57.646 56.400 -0.013 0.000 0.832 480 E CB -0.171 29.512 29.700 -0.028 0.000 0.756 480 E HN 0.834 nan 8.360 nan 0.000 0.491 481 c N -1.593 117.003 118.600 -0.007 0.000 3.125 481 c HA 0.695 5.265 4.570 -0.000 0.000 0.284 481 c C 1.035 175.137 174.090 0.019 0.000 1.386 481 c CA -0.903 55.425 56.329 -0.002 0.000 1.763 481 c CB -0.769 41.729 42.510 -0.021 0.000 2.377 481 c HN 0.136 nan 8.230 nan 0.000 0.620 482 A N 1.409 124.183 122.820 -0.077 0.000 2.386 482 A HA 0.378 4.698 4.320 -0.000 0.000 0.248 482 A C 1.424 178.852 177.584 -0.261 0.000 1.082 482 A CA -0.043 51.756 52.037 -0.397 0.000 0.789 482 A CB 0.396 19.051 19.000 -0.574 0.000 1.025 482 A HN 0.554 nan 8.150 nan 0.000 0.490 483 K N 0.396 120.613 120.400 -0.305 0.000 2.099 483 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 483 K C -0.417 175.898 176.600 -0.475 0.000 1.047 483 K CA 0.658 56.662 56.287 -0.473 0.000 0.963 483 K CB 0.093 32.096 32.500 -0.829 0.000 0.759 483 K HN 0.780 nan 8.250 nan 0.000 0.451 484 W N 0.950 122.186 121.300 -0.107 0.000 2.761 484 W HA 0.348 5.008 4.660 0.000 0.000 0.340 484 W C -0.927 175.541 176.519 -0.085 0.000 1.072 484 W CA -1.094 56.207 57.345 -0.073 0.000 1.215 484 W CB 0.966 30.399 29.460 -0.044 0.000 1.420 484 W HN -0.132 nan 8.180 nan 0.000 0.519 485 L N 3.558 124.887 121.223 0.177 0.000 2.333 485 L HA 0.607 4.947 4.340 -0.000 0.000 0.280 485 L C -0.995 175.935 176.870 0.099 0.000 1.004 485 L CA -0.565 54.335 54.840 0.100 0.000 0.820 485 L CB 1.096 43.184 42.059 0.049 0.000 1.247 485 L HN 0.287 nan 8.230 nan 0.000 0.416 486 I N 6.427 127.041 120.570 0.074 0.000 2.411 486 I HA 0.344 4.514 4.170 -0.000 0.000 0.284 486 I C -0.818 175.320 176.117 0.034 0.000 1.012 486 I CA -0.379 60.944 61.300 0.039 0.000 1.119 486 I CB 1.361 39.362 38.000 0.002 0.000 1.261 486 I HN 0.417 nan 8.210 nan 0.000 0.448 487 L N 5.970 127.209 121.223 0.027 0.000 2.264 487 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 487 L C 0.840 177.723 176.870 0.022 0.000 1.044 487 L CA -0.226 54.632 54.840 0.031 0.000 0.807 487 L CB 1.290 43.368 42.059 0.032 0.000 1.192 487 L HN 0.668 nan 8.230 nan 0.000 0.425 488 T N -0.164 114.408 114.554 0.030 0.000 3.296 488 T HA 0.304 4.654 4.350 -0.000 0.000 0.285 488 T C 0.184 174.914 174.700 0.049 0.000 1.014 488 T CA -0.461 61.652 62.100 0.023 0.000 0.920 488 T CB -0.434 68.433 68.868 -0.002 0.000 1.143 488 T HN 0.437 nan 8.240 nan 0.000 0.522 489 I N -0.857 119.751 120.570 0.064 0.000 2.532 489 I HA 0.503 4.673 4.170 -0.000 0.000 0.292 489 I C -1.649 174.541 176.117 0.122 0.000 1.014 489 I CA -2.708 58.642 61.300 0.084 0.000 1.340 489 I CB 1.637 39.685 38.000 0.079 0.000 1.422 489 I HN -0.244 nan 8.210 nan 0.000 0.528 490 P HA -0.108 nan 4.420 nan 0.000 0.224 490 P C 0.145 177.597 177.300 0.253 0.000 1.157 490 P CA 0.776 64.018 63.100 0.236 0.000 0.799 490 P CB -0.037 31.731 31.700 0.114 0.000 0.809 491 N N 1.012 119.815 118.700 0.172 0.000 2.415 491 N HA 0.070 4.810 4.740 -0.000 0.000 0.250 491 N C 1.457 177.081 175.510 0.190 0.000 1.127 491 N CA 0.180 53.337 53.050 0.177 0.000 0.945 491 N CB 0.389 38.954 38.487 0.130 0.000 1.196 491 N HN -0.075 nan 8.380 nan 0.000 0.499 492 G N 2.623 111.560 108.800 0.228 0.000 2.422 492 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 492 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 492 G C 1.008 175.992 174.900 0.141 0.000 1.146 492 G CA 0.650 45.851 45.100 0.169 0.000 0.769 492 G HN 0.613 nan 8.290 nan 0.000 0.547 493 Y N 0.486 120.850 120.300 0.106 0.000 2.314 493 Y HA 0.002 4.552 4.550 -0.000 0.000 0.293 493 Y C 2.723 178.728 175.900 0.175 0.000 1.129 493 Y CA 1.430 59.581 58.100 0.085 0.000 1.201 493 Y CB 0.015 38.388 38.460 -0.145 0.000 0.999 493 Y HN 0.343 nan 8.280 nan 0.000 0.541 494 E N 0.078 120.422 120.200 0.240 0.000 2.077 494 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 494 E C 2.326 179.010 176.600 0.141 0.000 0.989 494 E CA 1.047 57.548 56.400 0.169 0.000 0.800 494 E CB -0.171 29.605 29.700 0.126 0.000 0.746 494 E HN 0.401 nan 8.360 nan 0.000 0.452 495 A N 0.886 123.782 122.820 0.126 0.000 1.902 495 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 495 A C 2.443 180.061 177.584 0.057 0.000 1.181 495 A CA 1.722 53.807 52.037 0.081 0.000 0.623 495 A CB -1.255 17.785 19.000 0.067 0.000 0.818 495 A HN 0.466 nan 8.150 nan 0.000 0.443 496 G N -0.361 108.491 108.800 0.086 0.000 2.442 496 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 496 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 496 G C 1.405 176.272 174.900 -0.055 0.000 1.141 496 G CA 1.022 46.091 45.100 -0.053 0.000 0.763 496 G HN 0.689 nan 8.290 nan 0.000 0.554 497 E N 0.020 120.277 120.200 0.094 0.000 2.106 497 E HA -0.037 4.313 4.350 -0.000 0.000 0.192 497 E C 2.493 179.113 176.600 0.033 0.000 0.984 497 E CA 0.518 56.962 56.400 0.073 0.000 0.806 497 E CB -0.122 29.652 29.700 0.124 0.000 0.750 497 E HN 0.491 nan 8.360 nan 0.000 0.458 498 I N 0.824 121.418 120.570 0.040 0.000 2.179 498 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 498 I C 2.401 178.521 176.117 0.006 0.000 1.088 498 I CA 0.752 62.069 61.300 0.029 0.000 1.357 498 I CB -0.259 37.765 38.000 0.041 0.000 1.051 498 I HN -0.026 nan 8.210 nan 0.000 0.409 499 V N 1.161 121.067 119.914 -0.013 0.000 2.255 499 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 499 V C 2.758 178.822 176.094 -0.049 0.000 1.051 499 V CA 2.209 64.487 62.300 -0.037 0.000 1.018 499 V CB -1.090 30.692 31.823 -0.067 0.000 0.641 499 V HN 0.526 nan 8.190 nan 0.000 0.445 500 A N -0.776 122.003 122.820 -0.068 0.000 1.883 500 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 500 A C 2.573 180.139 177.584 -0.030 0.000 1.186 500 A CA 2.483 54.481 52.037 -0.064 0.000 0.624 500 A CB -0.900 18.055 19.000 -0.074 0.000 0.822 500 A HN 0.508 nan 8.150 nan 0.000 0.444 501 S N -0.568 115.125 115.700 -0.013 0.000 2.368 501 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 501 S C 2.180 176.779 174.600 -0.002 0.000 1.030 501 S CA 1.622 59.822 58.200 -0.000 0.000 0.999 501 S CB -0.495 62.713 63.200 0.013 0.000 0.844 501 S HN 0.836 nan 8.310 nan 0.000 0.459 502 A N 1.674 124.492 122.820 -0.003 0.000 1.898 502 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 502 A C 2.124 179.699 177.584 -0.014 0.000 1.181 502 A CA 1.873 53.909 52.037 -0.003 0.000 0.620 502 A CB -0.752 18.249 19.000 0.001 0.000 0.819 502 A HN 0.545 nan 8.150 nan 0.000 0.442 503 R N 0.365 120.851 120.500 -0.022 0.000 2.096 503 R HA -0.002 4.338 4.340 -0.000 0.000 0.235 503 R C 2.059 178.343 176.300 -0.026 0.000 1.127 503 R CA 1.912 57.995 56.100 -0.029 0.000 0.968 503 R CB -0.897 29.379 30.300 -0.039 0.000 0.861 503 R HN 0.369 nan 8.270 nan 0.000 0.440 504 A N 0.522 123.329 122.820 -0.022 0.000 1.933 504 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 504 A C 1.919 179.494 177.584 -0.015 0.000 1.175 504 A CA 1.755 53.782 52.037 -0.017 0.000 0.628 504 A CB -0.338 18.655 19.000 -0.013 0.000 0.814 504 A HN 0.416 nan 8.150 nan 0.000 0.444 505 K N -1.353 119.039 120.400 -0.012 0.000 2.243 505 K HA 0.009 4.329 4.320 -0.000 0.000 0.201 505 K C 0.224 176.813 176.600 -0.018 0.000 1.051 505 K CA 0.720 57.000 56.287 -0.011 0.000 0.970 505 K CB 0.170 32.668 32.500 -0.002 0.000 0.755 505 K HN 0.356 nan 8.250 nan 0.000 0.465 506 N N 0.187 118.873 118.700 -0.023 0.000 2.707 506 N HA 0.169 4.909 4.740 -0.000 0.000 0.249 506 N C -2.632 172.855 175.510 -0.038 0.000 1.299 506 N CA -1.935 51.095 53.050 -0.033 0.000 0.769 506 N CB 1.377 39.842 38.487 -0.037 0.000 1.236 506 N HN -0.244 nan 8.380 nan 0.000 0.524 507 P HA -0.068 nan 4.420 nan 0.000 0.221 507 P C 0.224 177.498 177.300 -0.044 0.000 1.145 507 P CA 1.219 64.297 63.100 -0.037 0.000 0.795 507 P CB 0.273 31.953 31.700 -0.033 0.000 0.775 508 D N -2.207 118.160 120.400 -0.054 0.000 2.440 508 D HA 0.033 4.673 4.640 -0.000 0.000 0.216 508 D C 0.424 176.670 176.300 -0.090 0.000 1.150 508 D CA -0.527 53.432 54.000 -0.067 0.000 0.832 508 D CB -0.903 39.855 40.800 -0.070 0.000 0.992 508 D HN 0.123 nan 8.370 nan 0.000 0.502 509 I N 1.027 121.548 120.570 -0.081 0.000 2.588 509 I HA 0.086 4.256 4.170 -0.000 0.000 0.283 509 I C 0.033 176.108 176.117 -0.070 0.000 1.119 509 I CA -0.429 60.813 61.300 -0.097 0.000 1.419 509 I CB 0.864 38.822 38.000 -0.070 0.000 1.394 509 I HN -0.137 nan 8.210 nan 0.000 0.562 510 E N 7.615 127.765 120.200 -0.083 0.000 2.223 510 E HA 0.359 4.709 4.350 -0.000 0.000 0.282 510 E C -1.212 175.439 176.600 0.085 0.000 1.046 510 E CA -0.069 56.336 56.400 0.008 0.000 0.857 510 E CB 0.601 30.330 29.700 0.047 0.000 1.055 510 E HN 0.433 nan 8.360 nan 0.000 0.409 511 I N 6.798 127.403 120.570 0.058 0.000 2.406 511 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 511 I C -0.328 175.817 176.117 0.047 0.000 0.999 511 I CA -1.006 60.325 61.300 0.052 0.000 1.124 511 I CB 1.102 39.109 38.000 0.013 0.000 1.289 511 I HN 0.540 nan 8.210 nan 0.000 0.441 512 I N 3.311 123.910 120.570 0.048 0.000 2.533 512 I HA 0.957 5.126 4.170 -0.000 0.000 0.290 512 I C -0.773 175.347 176.117 0.004 0.000 1.056 512 I CA -0.502 60.810 61.300 0.021 0.000 1.057 512 I CB 2.051 40.061 38.000 0.018 0.000 1.240 512 I HN 0.559 nan 8.210 nan 0.000 0.423 513 A N 5.382 128.195 122.820 -0.011 0.000 2.515 513 A HA 0.762 5.082 4.320 -0.000 0.000 0.296 513 A C -0.830 176.734 177.584 -0.034 0.000 1.094 513 A CA -0.938 51.091 52.037 -0.013 0.000 0.718 513 A CB 1.964 20.959 19.000 -0.009 0.000 1.307 513 A HN 0.912 nan 8.150 nan 0.000 0.408 514 R N 0.491 120.969 120.500 -0.036 0.000 2.459 514 R HA 0.711 5.051 4.340 -0.000 0.000 0.281 514 R C -0.337 175.904 176.300 -0.099 0.000 1.050 514 R CA 0.403 56.453 56.100 -0.085 0.000 1.055 514 R CB 1.059 31.327 30.300 -0.053 0.000 1.045 514 R HN 1.220 nan 8.270 nan 0.000 0.495 515 A N 2.001 124.681 122.820 -0.233 0.000 2.609 515 A HA 0.424 4.744 4.320 -0.000 0.000 0.291 515 A C -1.077 176.211 177.584 -0.493 0.000 1.096 515 A CA -0.708 51.220 52.037 -0.182 0.000 0.684 515 A CB 1.498 20.464 19.000 -0.057 0.000 1.282 515 A HN 0.948 nan 8.150 nan 0.000 0.412 516 H N -1.333 117.757 119.070 0.033 0.000 3.535 516 H HA 0.257 4.813 4.556 -0.000 0.000 0.260 516 H C -1.257 173.828 175.328 -0.405 0.000 1.173 516 H CA 0.524 56.477 56.048 -0.158 0.000 1.168 516 H CB 0.734 30.396 29.762 -0.167 0.000 1.568 516 H HN 0.575 nan 8.280 nan 0.000 0.602 517 Y N 0.912 121.277 120.300 0.108 0.000 2.562 517 Y HA 0.093 4.642 4.550 -0.000 0.000 0.345 517 Y C 0.967 176.908 175.900 0.069 0.000 1.045 517 Y CA -1.155 57.001 58.100 0.093 0.000 1.028 517 Y CB 1.442 39.971 38.460 0.117 0.000 1.297 517 Y HN -0.054 nan 8.280 nan 0.000 0.463 518 D N -0.587 119.945 120.400 0.220 0.000 2.219 518 D HA -0.186 4.454 4.640 -0.000 0.000 0.205 518 D C 1.101 177.489 176.300 0.147 0.000 0.970 518 D CA 1.760 55.842 54.000 0.136 0.000 0.851 518 D CB -0.284 40.574 40.800 0.097 0.000 0.943 518 D HN 0.712 nan 8.370 nan 0.000 0.488 519 D N 1.334 121.852 120.400 0.198 0.000 2.117 519 D HA -0.229 4.411 4.640 -0.000 0.000 0.197 519 D C 1.678 178.082 176.300 0.172 0.000 0.987 519 D CA 1.152 55.276 54.000 0.207 0.000 0.829 519 D CB -0.753 40.192 40.800 0.240 0.000 0.961 519 D HN 0.411 nan 8.370 nan 0.000 0.460 520 E N 0.397 120.703 120.200 0.177 0.000 2.085 520 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 520 E C 2.435 179.052 176.600 0.028 0.000 0.994 520 E CA 1.091 57.506 56.400 0.026 0.000 0.801 520 E CB -0.036 29.747 29.700 0.139 0.000 0.743 520 E HN 0.150 nan 8.360 nan 0.000 0.453 521 V N 1.580 121.527 119.914 0.055 0.000 2.255 521 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 521 V C 2.392 178.498 176.094 0.020 0.000 1.051 521 V CA 1.984 64.298 62.300 0.023 0.000 1.018 521 V CB -0.864 30.971 31.823 0.021 0.000 0.641 521 V HN 0.347 nan 8.190 nan 0.000 0.445 522 A N -0.989 121.858 122.820 0.046 0.000 1.883 522 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 522 A C 2.188 179.801 177.584 0.048 0.000 1.186 522 A CA 2.335 54.401 52.037 0.048 0.000 0.624 522 A CB -0.821 18.224 19.000 0.074 0.000 0.822 522 A HN 0.649 nan 8.150 nan 0.000 0.444 523 Y N 0.360 120.590 120.300 -0.117 0.000 2.163 523 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 523 Y C 2.024 177.819 175.900 -0.174 0.000 1.136 523 Y CA 1.673 59.657 58.100 -0.193 0.000 1.147 523 Y CB -0.312 37.848 38.460 -0.500 0.000 0.987 523 Y HN 0.259 nan 8.280 nan 0.000 0.509 524 I N -0.698 119.796 120.570 -0.127 0.000 2.226 524 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 524 I C 2.187 178.209 176.117 -0.159 0.000 1.100 524 I CA 1.808 63.001 61.300 -0.179 0.000 1.374 524 I CB -0.689 37.268 38.000 -0.073 0.000 1.057 524 I HN 0.208 nan 8.210 nan 0.000 0.413 525 T N -0.168 114.327 114.554 -0.098 0.000 2.708 525 T HA -0.252 4.097 4.350 -0.000 0.000 0.266 525 T C 1.826 176.467 174.700 -0.097 0.000 1.037 525 T CA 1.617 63.672 62.100 -0.075 0.000 1.146 525 T CB -0.275 68.570 68.868 -0.039 0.000 0.865 525 T HN 0.435 nan 8.240 nan 0.000 0.435 526 E N 0.475 120.605 120.200 -0.116 0.000 2.153 526 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 526 E C 2.043 178.539 176.600 -0.174 0.000 0.988 526 E CA 0.690 57.020 56.400 -0.117 0.000 0.811 526 E CB 0.141 29.789 29.700 -0.086 0.000 0.746 526 E HN 0.088 nan 8.360 nan 0.000 0.466 527 R N -0.965 119.363 120.500 -0.286 0.000 2.307 527 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 527 R C 1.270 177.471 176.300 -0.166 0.000 1.000 527 R CA 0.873 56.801 56.100 -0.287 0.000 1.023 527 R CB 0.444 30.470 30.300 -0.458 0.000 0.908 527 R HN 0.356 nan 8.270 nan 0.000 0.473 528 G N -1.055 107.667 108.800 -0.130 0.000 2.173 528 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.142 528 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.142 528 G C 0.080 174.943 174.900 -0.062 0.000 1.019 528 G CA -0.159 44.892 45.100 -0.081 0.000 0.699 528 G HN 0.479 nan 8.290 nan 0.000 0.495 529 A N 0.073 122.853 122.820 -0.068 0.000 2.425 529 A HA 0.632 4.952 4.320 -0.000 0.000 0.249 529 A C 1.124 178.691 177.584 -0.028 0.000 1.084 529 A CA 0.859 52.871 52.037 -0.042 0.000 0.781 529 A CB 0.190 19.165 19.000 -0.043 0.000 1.019 529 A HN 0.375 nan 8.150 nan 0.000 0.490 530 N N -0.038 118.656 118.700 -0.010 0.000 2.250 530 N HA -0.017 4.723 4.740 -0.000 0.000 0.181 530 N C -0.038 175.472 175.510 -0.000 0.000 1.017 530 N CA 1.072 54.121 53.050 -0.002 0.000 0.866 530 N CB 0.106 38.602 38.487 0.015 0.000 0.985 530 N HN 0.631 nan 8.380 nan 0.000 0.429 531 Q N 0.066 119.866 119.800 0.001 0.000 2.345 531 Q HA 0.457 4.797 4.340 -0.000 0.000 0.275 531 Q C -1.458 174.533 176.000 -0.015 0.000 1.063 531 Q CA -0.515 55.285 55.803 -0.004 0.000 0.819 531 Q CB 2.978 31.718 28.738 0.004 0.000 1.356 531 Q HN -0.155 nan 8.270 nan 0.000 0.418 532 V N 1.681 121.581 119.914 -0.023 0.000 2.656 532 V HA 0.661 4.781 4.120 -0.000 0.000 0.307 532 V C -0.062 176.006 176.094 -0.043 0.000 1.051 532 V CA -0.651 61.629 62.300 -0.033 0.000 0.893 532 V CB 2.113 33.916 31.823 -0.032 0.000 0.999 532 V HN 0.561 nan 8.190 nan 0.000 0.426 536 E N 0.775 120.949 120.200 -0.042 0.000 2.150 536 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 536 E C 2.224 178.800 176.600 -0.041 0.000 0.985 536 E CA 0.845 57.222 56.400 -0.038 0.000 0.814 536 E CB -0.092 29.567 29.700 -0.068 0.000 0.752 536 E HN 0.452 nan 8.360 nan 0.000 0.466 537 R N 0.516 120.987 120.500 -0.049 0.000 2.081 537 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 537 R C 1.562 177.843 176.300 -0.032 0.000 1.131 537 R CA 1.180 57.259 56.100 -0.037 0.000 0.960 537 R CB 0.145 30.422 30.300 -0.038 0.000 0.856 537 R HN 0.068 nan 8.270 nan 0.000 0.436 538 E N 0.343 120.520 120.200 -0.038 0.000 2.208 538 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 538 E C 1.999 178.584 176.600 -0.024 0.000 0.988 538 E CA 0.782 57.163 56.400 -0.032 0.000 0.828 538 E CB -0.043 29.634 29.700 -0.038 0.000 0.763 538 E HN 0.456 nan 8.360 nan 0.000 0.478 539 I N 1.309 121.866 120.570 -0.021 0.000 2.179 539 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 539 I C 2.509 178.617 176.117 -0.015 0.000 1.088 539 I CA 1.235 62.525 61.300 -0.016 0.000 1.357 539 I CB -0.396 37.596 38.000 -0.013 0.000 1.051 539 I HN 0.001 nan 8.210 nan 0.000 0.409 540 A N 0.633 123.443 122.820 -0.016 0.000 1.908 540 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 540 A C 2.453 180.029 177.584 -0.013 0.000 1.181 540 A CA 1.814 53.843 52.037 -0.013 0.000 0.627 540 A CB -0.687 18.305 19.000 -0.013 0.000 0.818 540 A HN 0.343 nan 8.150 nan 0.000 0.445 541 R N -0.606 119.885 120.500 -0.015 0.000 2.073 541 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 541 R C 0.721 177.014 176.300 -0.013 0.000 1.134 541 R CA 1.592 57.683 56.100 -0.014 0.000 0.952 541 R CB -0.560 29.730 30.300 -0.016 0.000 0.850 541 R HN 0.494 nan 8.270 nan 0.000 0.433 545 E N 1.164 121.359 120.200 -0.007 0.000 2.118 545 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 545 E C 1.996 178.592 176.600 -0.007 0.000 0.992 545 E CA 1.497 57.892 56.400 -0.007 0.000 0.804 545 E CB 0.056 29.751 29.700 -0.009 0.000 0.741 545 E HN 0.415 nan 8.360 nan 0.000 0.458 546 L N 0.401 121.620 121.223 -0.007 0.000 2.141 546 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 546 L C 2.239 179.106 176.870 -0.005 0.000 1.094 546 L CA 0.765 55.601 54.840 -0.006 0.000 0.763 546 L CB -0.230 41.825 42.059 -0.006 0.000 0.908 546 L HN 0.176 nan 8.230 nan 0.000 0.437 547 L N -0.495 120.725 121.223 -0.005 0.000 2.084 547 L HA 0.020 4.360 4.340 -0.000 0.000 0.202 547 L C 1.684 178.551 176.870 -0.004 0.000 1.074 547 L CA 0.781 55.618 54.840 -0.004 0.000 0.757 547 L CB -0.575 41.482 42.059 -0.004 0.000 0.918 547 L HN 0.240 nan 8.230 nan 0.000 0.444 548 E N 0.000 120.198 120.200 -0.004 0.000 2.725 548 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 548 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 548 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 548 E HN 0.000 nan 8.360 nan 0.000 0.440