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 1hiy_1_C DATA FIRST_RESID 406 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 406 V HA 0.000 nan 4.120 nan 0.000 0.244 406 V C 0.000 176.054 176.094 -0.066 0.000 1.182 406 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 406 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 407 N N 2.769 121.430 118.700 -0.066 0.000 2.828 407 N HA -0.139 4.602 4.740 0.002 0.000 0.248 407 N C 0.763 176.215 175.510 -0.097 0.000 1.044 407 N CA 1.607 54.564 53.050 -0.155 0.000 0.851 407 N CB -0.631 37.586 38.487 -0.451 0.000 1.136 407 N HN 0.734 nan 8.380 nan 0.000 0.572 408 K N 0.647 121.020 120.400 -0.044 0.000 2.402 408 K HA 0.126 4.447 4.320 0.002 0.000 0.204 408 K C 0.392 176.989 176.600 -0.005 0.000 1.056 408 K CA -0.156 56.117 56.287 -0.025 0.000 1.069 408 K CB 0.785 33.269 32.500 -0.027 0.000 0.888 408 K HN 0.464 nan 8.250 nan 0.000 0.546 409 E N 1.909 122.110 120.200 0.001 0.000 2.481 409 E HA -0.059 4.292 4.350 0.002 0.000 0.263 409 E C -0.674 175.919 176.600 -0.012 0.000 0.992 409 E CA 0.548 56.947 56.400 -0.001 0.000 0.938 409 E CB 0.548 30.247 29.700 -0.002 0.000 0.933 409 E HN 0.019 nan 8.360 nan 0.000 0.453 410 R N 2.050 122.549 120.500 -0.002 0.000 2.744 410 R HA 0.420 4.761 4.340 0.002 0.000 0.279 410 R C -0.879 175.437 176.300 0.026 0.000 0.977 410 R CA -0.803 55.300 56.100 0.006 0.000 0.906 410 R CB 2.300 32.613 30.300 0.023 0.000 1.197 410 R HN 0.517 nan 8.270 nan 0.000 0.463 411 T N 0.938 115.511 114.554 0.031 0.000 2.906 411 T HA 0.535 4.886 4.350 0.002 0.000 0.295 411 T C -1.710 173.072 174.700 0.137 0.000 1.061 411 T CA -0.640 61.501 62.100 0.068 0.000 1.000 411 T CB 1.108 69.962 68.868 -0.023 0.000 1.103 411 T HN 0.424 nan 8.240 nan 0.000 0.486 412 F N 5.652 125.636 119.950 0.056 0.000 2.388 412 F HA 0.717 5.245 4.527 0.002 0.000 0.358 412 F C -1.471 174.352 175.800 0.038 0.000 1.122 412 F CA -0.845 57.195 58.000 0.065 0.000 1.056 412 F CB 0.459 39.516 39.000 0.094 0.000 1.155 412 F HN 0.457 nan 8.300 nan 0.000 0.461 413 L N 5.643 126.422 121.223 -0.740 0.000 2.332 413 L HA 0.954 5.295 4.340 0.002 0.000 0.269 413 L C -0.550 175.705 176.870 -1.025 0.000 1.016 413 L CA -1.362 53.097 54.840 -0.635 0.000 0.809 413 L CB 1.841 43.653 42.059 -0.412 0.000 1.280 413 L HN 0.755 nan 8.230 nan 0.000 0.447 414 A N 0.951 123.402 122.820 -0.614 0.000 2.480 414 A HA 0.592 4.913 4.320 0.002 0.000 0.289 414 A C -1.164 176.290 177.584 -0.215 0.000 1.044 414 A CA -0.427 51.277 52.037 -0.555 0.000 0.761 414 A CB 1.338 19.867 19.000 -0.786 0.000 1.289 414 A HN 0.302 nan 8.150 nan 0.000 0.401 415 V N 4.003 123.828 119.914 -0.148 0.000 2.455 415 V HA 0.166 4.287 4.120 0.002 0.000 0.273 415 V C 0.596 176.668 176.094 -0.037 0.000 1.045 415 V CA -0.098 62.173 62.300 -0.049 0.000 0.976 415 V CB 0.662 32.467 31.823 -0.030 0.000 0.993 415 V HN 0.870 nan 8.190 nan 0.000 0.475 416 K N 5.644 126.059 120.400 0.025 0.000 2.138 416 K HA 0.225 4.546 4.320 0.002 0.000 0.251 416 K C -1.588 174.998 176.600 -0.024 0.000 1.015 416 K CA -1.427 54.879 56.287 0.032 0.000 0.917 416 K CB 0.236 32.836 32.500 0.167 0.000 1.021 416 K HN 0.253 nan 8.250 nan 0.000 0.485 417 P HA -0.259 nan 4.420 nan 0.000 0.219 417 P C 0.432 177.691 177.300 -0.069 0.000 1.145 417 P CA 1.538 64.477 63.100 -0.268 0.000 0.813 417 P CB 0.066 31.324 31.700 -0.737 0.000 0.771 418 D N -2.479 118.003 120.400 0.136 0.000 2.327 418 D HA 0.014 4.655 4.640 0.002 0.000 0.205 418 D C 1.981 178.346 176.300 0.107 0.000 0.989 418 D CA 0.946 55.083 54.000 0.227 0.000 0.873 418 D CB -0.960 40.071 40.800 0.384 0.000 0.955 418 D HN 0.119 nan 8.370 nan 0.000 0.515 419 G N 1.360 110.205 108.800 0.075 0.000 2.404 419 G HA2 -0.107 3.854 3.960 0.002 0.000 0.213 419 G HA3 -0.107 3.854 3.960 0.002 0.000 0.213 419 G C 1.829 176.719 174.900 -0.017 0.000 1.189 419 G CA 0.735 45.846 45.100 0.018 0.000 0.796 419 G HN 0.200 nan 8.290 nan 0.000 0.532 420 V N 1.598 121.503 119.914 -0.015 0.000 2.453 420 V HA -0.137 3.984 4.120 0.002 0.000 0.252 420 V C 3.107 179.187 176.094 -0.023 0.000 1.068 420 V CA 2.050 64.333 62.300 -0.027 0.000 1.070 420 V CB -0.512 31.290 31.823 -0.035 0.000 0.664 420 V HN 0.463 nan 8.190 nan 0.000 0.461 421 A N -0.774 122.040 122.820 -0.011 0.000 2.238 421 A HA 0.053 4.374 4.320 0.002 0.000 0.210 421 A C 2.132 179.716 177.584 0.001 0.000 1.179 421 A CA 0.310 52.346 52.037 -0.002 0.000 0.827 421 A CB -0.207 18.801 19.000 0.013 0.000 0.856 421 A HN 0.506 nan 8.150 nan 0.000 0.488 422 R N -0.785 119.710 120.500 -0.009 0.000 2.334 422 R HA 0.250 4.591 4.340 0.002 0.000 0.216 422 R C 0.749 177.014 176.300 -0.058 0.000 0.905 422 R CA 0.444 56.531 56.100 -0.023 0.000 1.064 422 R CB 0.182 30.471 30.300 -0.018 0.000 1.046 422 R HN 0.543 nan 8.270 nan 0.000 0.508 423 G N 1.617 110.382 108.800 -0.058 0.000 2.368 423 G HA2 -0.225 3.736 3.960 0.002 0.000 0.290 423 G HA3 -0.225 3.736 3.960 0.002 0.000 0.290 423 G C 0.128 174.961 174.900 -0.112 0.000 1.098 423 G CA -0.234 44.826 45.100 -0.066 0.000 1.073 423 G HN 0.317 nan 8.290 nan 0.000 0.511 424 L N -0.491 120.655 121.223 -0.129 0.000 3.184 424 L HA 0.163 4.504 4.340 0.002 0.000 0.283 424 L C 2.110 178.913 176.870 -0.112 0.000 1.218 424 L CA -0.276 54.445 54.840 -0.198 0.000 1.028 424 L CB 0.686 42.555 42.059 -0.317 0.000 1.400 424 L HN 0.219 nan 8.230 nan 0.000 0.591 425 V N 0.176 120.055 119.914 -0.059 0.000 2.548 425 V HA -0.095 4.027 4.120 0.002 0.000 0.249 425 V C 2.476 178.574 176.094 0.006 0.000 1.055 425 V CA 2.099 64.389 62.300 -0.017 0.000 1.065 425 V CB -0.702 31.114 31.823 -0.011 0.000 0.681 425 V HN 0.575 nan 8.190 nan 0.000 0.462 426 G N 0.068 108.861 108.800 -0.011 0.000 2.464 426 G HA2 -0.288 3.674 3.960 0.002 0.000 0.214 426 G HA3 -0.288 3.674 3.960 0.002 0.000 0.214 426 G C 1.435 176.344 174.900 0.015 0.000 1.218 426 G CA 1.010 46.115 45.100 0.008 0.000 0.794 426 G HN 0.508 nan 8.290 nan 0.000 0.542 427 E N 0.609 120.795 120.200 -0.023 0.000 2.065 427 E HA -0.195 4.156 4.350 0.002 0.000 0.201 427 E C 2.395 179.013 176.600 0.029 0.000 1.016 427 E CA 1.496 57.889 56.400 -0.013 0.000 0.818 427 E CB -0.470 29.172 29.700 -0.097 0.000 0.749 427 E HN 0.509 nan 8.360 nan 0.000 0.453 428 I N 0.149 120.740 120.570 0.035 0.000 2.163 428 I HA -0.285 3.886 4.170 0.002 0.000 0.243 428 I C 2.366 178.606 176.117 0.206 0.000 1.085 428 I CA 1.315 62.689 61.300 0.123 0.000 1.347 428 I CB -0.284 37.792 38.000 0.126 0.000 1.044 428 I HN 0.221 nan 8.210 nan 0.000 0.408 429 I N 0.574 121.256 120.570 0.188 0.000 2.226 429 I HA -0.267 3.904 4.170 0.002 0.000 0.245 429 I C 2.780 179.026 176.117 0.214 0.000 1.100 429 I CA 1.213 62.678 61.300 0.275 0.000 1.374 429 I CB -0.598 37.539 38.000 0.228 0.000 1.057 429 I HN 0.184 nan 8.210 nan 0.000 0.413 430 A N 1.065 123.952 122.820 0.112 0.000 1.940 430 A HA -0.215 4.106 4.320 0.002 0.000 0.219 430 A C 2.401 179.982 177.584 -0.006 0.000 1.176 430 A CA 1.535 53.607 52.037 0.058 0.000 0.631 430 A CB -0.555 18.463 19.000 0.030 0.000 0.814 430 A HN 0.339 nan 8.150 nan 0.000 0.446 431 R N -1.861 118.598 120.500 -0.068 0.000 2.073 431 R HA -0.134 4.207 4.340 0.002 0.000 0.234 431 R C 1.973 178.042 176.300 -0.385 0.000 1.134 431 R CA 1.854 57.809 56.100 -0.241 0.000 0.952 431 R CB -0.494 29.613 30.300 -0.322 0.000 0.850 431 R HN 0.671 nan 8.270 nan 0.000 0.433 432 Y N 0.510 120.693 120.300 -0.196 0.000 2.352 432 Y HA -0.126 4.425 4.550 0.002 0.000 0.292 432 Y C 2.275 178.032 175.900 -0.239 0.000 1.136 432 Y CA 1.024 58.924 58.100 -0.332 0.000 1.227 432 Y CB -0.147 37.772 38.460 -0.902 0.000 0.991 432 Y HN 0.156 nan 8.280 nan 0.000 0.545 433 E N 0.480 120.710 120.200 0.050 0.000 2.072 433 E HA -0.186 4.165 4.350 0.002 0.000 0.191 433 E C 1.895 178.489 176.600 -0.010 0.000 0.985 433 E CA 1.118 57.593 56.400 0.126 0.000 0.801 433 E CB 0.046 29.844 29.700 0.163 0.000 0.750 433 E HN 0.379 nan 8.360 nan 0.000 0.452 434 K N 0.236 120.590 120.400 -0.077 0.000 2.155 434 K HA -0.143 4.178 4.320 0.002 0.000 0.203 434 K C 2.087 178.571 176.600 -0.192 0.000 1.052 434 K CA 0.975 57.195 56.287 -0.110 0.000 0.948 434 K CB 0.008 32.446 32.500 -0.104 0.000 0.728 434 K HN -0.135 nan 8.250 nan 0.000 0.448 435 K N -0.022 120.199 120.400 -0.298 0.000 2.063 435 K HA -0.147 4.174 4.320 0.002 0.000 0.208 435 K C 1.084 177.355 176.600 -0.548 0.000 1.048 435 K CA 2.015 58.017 56.287 -0.475 0.000 0.928 435 K CB -0.088 31.987 32.500 -0.708 0.000 0.713 435 K HN 0.303 nan 8.250 nan 0.000 0.442 436 G N -2.263 106.268 108.800 -0.447 0.000 2.273 436 G HA2 -0.113 3.848 3.960 0.002 0.000 0.162 436 G HA3 -0.113 3.848 3.960 0.002 0.000 0.162 436 G C -0.299 174.570 174.900 -0.053 0.000 1.006 436 G CA -0.219 44.720 45.100 -0.269 0.000 0.704 436 G HN 0.092 nan 8.290 nan 0.000 0.487 437 F N 1.092 121.136 119.950 0.158 0.000 2.389 437 F HA 0.626 5.155 4.527 0.002 0.000 0.337 437 F C 0.913 176.954 175.800 0.401 0.000 1.112 437 F CA -1.358 56.812 58.000 0.283 0.000 1.192 437 F CB 1.306 40.475 39.000 0.280 0.000 1.185 437 F HN -0.061 nan 8.300 nan 0.000 0.552 438 V N 4.200 124.424 119.914 0.516 0.000 2.439 438 V HA 0.219 4.340 4.120 0.002 0.000 0.282 438 V C -0.189 175.927 176.094 0.037 0.000 1.039 438 V CA -0.862 61.596 62.300 0.264 0.000 0.913 438 V CB 1.429 33.340 31.823 0.147 0.000 0.983 438 V HN 0.504 nan 8.190 nan 0.000 0.460 439 L N 5.241 126.323 121.223 -0.235 0.000 2.360 439 L HA 0.314 4.655 4.340 0.002 0.000 0.276 439 L C 0.566 177.206 176.870 -0.382 0.000 1.121 439 L CA 0.806 55.213 54.840 -0.722 0.000 0.845 439 L CB 1.361 43.043 42.059 -0.627 0.000 1.143 439 L HN 0.469 nan 8.230 nan 0.000 0.452 440 V N 4.397 124.067 119.914 -0.407 0.000 3.380 440 V HA 0.583 4.704 4.120 0.002 0.000 0.307 440 V C 0.563 176.451 176.094 -0.342 0.000 1.434 440 V CA 0.584 62.718 62.300 -0.276 0.000 1.075 440 V CB 0.149 31.859 31.823 -0.188 0.000 0.954 440 V HN 0.956 nan 8.190 nan 0.000 0.444 441 G N 0.068 108.603 108.800 -0.441 0.000 2.489 441 G HA2 0.589 4.550 3.960 0.002 0.000 0.291 441 G HA3 0.589 4.550 3.960 0.002 0.000 0.291 441 G C -2.278 172.359 174.900 -0.439 0.000 1.487 441 G CA -0.372 44.382 45.100 -0.578 0.000 0.795 441 G HN 0.211 nan 8.290 nan 0.000 0.513 442 L N 0.014 121.081 121.223 -0.261 0.000 2.983 442 L HA 0.771 5.112 4.340 0.002 0.000 0.249 442 L C -1.621 175.326 176.870 0.129 0.000 0.963 442 L CA -0.547 54.283 54.840 -0.018 0.000 1.011 442 L CB 1.853 43.861 42.059 -0.084 0.000 1.607 442 L HN 1.184 nan 8.230 nan 0.000 0.447 443 K N 3.394 123.901 120.400 0.178 0.000 2.609 443 K HA 0.372 4.693 4.320 0.002 0.000 0.261 443 K C -1.948 174.706 176.600 0.089 0.000 0.945 443 K CA -0.874 55.501 56.287 0.146 0.000 0.898 443 K CB 1.251 33.888 32.500 0.228 0.000 1.349 443 K HN 0.737 nan 8.250 nan 0.000 0.420 444 Q N 3.434 123.265 119.800 0.052 0.000 2.256 444 Q HA 0.737 5.079 4.340 0.002 0.000 0.232 444 Q C -0.786 175.235 176.000 0.036 0.000 0.965 444 Q CA -0.676 55.145 55.803 0.029 0.000 0.908 444 Q CB 0.913 29.659 28.738 0.013 0.000 1.209 444 Q HN 0.703 nan 8.270 nan 0.000 0.489 445 L N -2.112 119.128 121.223 0.028 0.000 3.118 445 L HA 0.411 4.752 4.340 0.002 0.000 0.262 445 L C -1.812 175.069 176.870 0.018 0.000 0.978 445 L CA -1.200 53.656 54.840 0.027 0.000 1.032 445 L CB 0.956 43.042 42.059 0.046 0.000 1.520 445 L HN 0.332 nan 8.230 nan 0.000 0.400 446 V N 1.265 121.177 119.914 -0.004 0.000 2.293 446 V HA 0.463 4.584 4.120 0.002 0.000 0.275 446 V C -2.046 174.022 176.094 -0.044 0.000 1.021 446 V CA -1.241 61.044 62.300 -0.025 0.000 0.815 446 V CB 0.641 32.442 31.823 -0.037 0.000 1.025 446 V HN 0.641 nan 8.190 nan 0.000 0.448 447 P HA 0.199 nan 4.420 nan 0.000 0.267 447 P C 0.103 177.311 177.300 -0.154 0.000 1.200 447 P CA 0.106 63.120 63.100 -0.143 0.000 0.772 447 P CB 0.341 31.957 31.700 -0.140 0.000 0.855 448 T N -0.482 113.950 114.554 -0.205 0.000 2.907 448 T HA 0.256 4.607 4.350 0.002 0.000 0.284 448 T C 1.096 175.697 174.700 -0.166 0.000 1.004 448 T CA -0.942 61.064 62.100 -0.157 0.000 1.063 448 T CB 1.088 69.867 68.868 -0.148 0.000 0.992 448 T HN 0.136 nan 8.240 nan 0.000 0.483 449 K N 2.164 122.500 120.400 -0.107 0.000 2.144 449 K HA -0.211 4.111 4.320 0.002 0.000 0.209 449 K C 1.381 177.927 176.600 -0.089 0.000 1.047 449 K CA 2.064 58.303 56.287 -0.080 0.000 0.927 449 K CB -0.673 31.806 32.500 -0.035 0.000 0.716 449 K HN 0.762 nan 8.250 nan 0.000 0.454 450 D N 0.824 121.162 120.400 -0.103 0.000 2.088 450 D HA -0.181 4.461 4.640 0.002 0.000 0.191 450 D C 1.960 178.159 176.300 -0.168 0.000 0.992 450 D CA 1.134 55.070 54.000 -0.106 0.000 0.831 450 D CB -0.329 40.405 40.800 -0.109 0.000 0.973 450 D HN 0.090 nan 8.370 nan 0.000 0.447 451 L N 0.098 121.157 121.223 -0.273 0.000 2.131 451 L HA -0.057 4.284 4.340 0.002 0.000 0.210 451 L C 1.949 178.527 176.870 -0.486 0.000 1.092 451 L CA 1.421 55.995 54.840 -0.444 0.000 0.759 451 L CB -0.296 41.375 42.059 -0.647 0.000 0.903 451 L HN 0.052 nan 8.230 nan 0.000 0.435 452 A N -0.604 121.984 122.820 -0.386 0.000 1.872 452 A HA -0.159 4.162 4.320 0.002 0.000 0.214 452 A C 2.168 179.605 177.584 -0.244 0.000 1.187 452 A CA 1.547 53.370 52.037 -0.356 0.000 0.614 452 A CB -0.565 18.281 19.000 -0.258 0.000 0.826 452 A HN 0.565 nan 8.150 nan 0.000 0.442 453 E N -0.439 119.702 120.200 -0.098 0.000 2.268 453 E HA -0.099 4.253 4.350 0.002 0.000 0.195 453 E C 1.990 178.674 176.600 0.140 0.000 0.995 453 E CA 0.934 57.409 56.400 0.125 0.000 0.836 453 E CB -0.070 29.772 29.700 0.237 0.000 0.763 453 E HN 0.550 nan 8.360 nan 0.000 0.491 454 S N -0.338 115.353 115.700 -0.015 0.000 2.461 454 S HA -0.131 4.341 4.470 0.002 0.000 0.228 454 S C 1.778 176.369 174.600 -0.014 0.000 1.005 454 S CA 0.694 58.879 58.200 -0.024 0.000 0.942 454 S CB -0.019 63.114 63.200 -0.111 0.000 0.776 454 S HN 0.330 nan 8.310 nan 0.000 0.514 455 H N 0.100 119.040 119.070 -0.217 0.000 2.317 455 H HA 0.123 4.680 4.556 0.002 0.000 0.304 455 H C 0.131 175.440 175.328 -0.032 0.000 1.067 455 H CA 1.512 57.416 56.048 -0.240 0.000 1.352 455 H CB -0.265 29.206 29.762 -0.483 0.000 1.398 455 H HN 0.384 nan 8.280 nan 0.000 0.510 456 Y N 0.787 121.095 120.300 0.013 0.000 2.976 456 Y HA 0.386 4.937 4.550 0.002 0.000 0.389 456 Y C 1.657 177.736 175.900 0.299 0.000 1.072 456 Y CA -0.105 58.024 58.100 0.049 0.000 1.809 456 Y CB -1.106 37.384 38.460 0.049 0.000 1.736 456 Y HN 0.344 nan 8.280 nan 0.000 0.471 457 A N 0.575 123.575 122.820 0.299 0.000 1.858 457 A HA -0.231 4.091 4.320 0.002 0.000 0.216 457 A C 2.121 179.838 177.584 0.223 0.000 1.190 457 A CA 1.709 53.881 52.037 0.224 0.000 0.617 457 A CB -0.418 18.653 19.000 0.118 0.000 0.827 457 A HN 0.628 nan 8.150 nan 0.000 0.443 458 E N -0.935 119.425 120.200 0.267 0.000 2.396 458 E HA -0.235 4.116 4.350 0.002 0.000 0.200 458 E C 0.525 177.374 176.600 0.415 0.000 1.023 458 E CA 1.489 58.075 56.400 0.311 0.000 0.857 458 E CB -0.420 29.486 29.700 0.343 0.000 0.775 458 E HN 0.757 nan 8.360 nan 0.000 0.525 459 H N -0.198 118.980 119.070 0.181 0.000 2.528 459 H HA 0.261 4.818 4.556 0.002 0.000 0.282 459 H C 0.981 176.292 175.328 -0.028 0.000 1.097 459 H CA -0.628 55.509 56.048 0.149 0.000 1.121 459 H CB 0.501 30.461 29.762 0.329 0.000 1.590 459 H HN -0.014 nan 8.280 nan 0.000 0.553 460 K N 0.946 121.241 120.400 -0.175 0.000 2.107 460 K HA -0.211 4.110 4.320 0.002 0.000 0.211 460 K C 1.291 177.528 176.600 -0.605 0.000 1.049 460 K CA 1.998 57.836 56.287 -0.749 0.000 0.927 460 K CB 0.105 32.343 32.500 -0.437 0.000 0.714 460 K HN 0.715 nan 8.250 nan 0.000 0.452 461 E N 0.076 120.079 120.200 -0.329 0.000 2.481 461 E HA 0.053 4.404 4.350 0.002 0.000 0.198 461 E C 0.058 176.506 176.600 -0.254 0.000 1.027 461 E CA -0.335 55.915 56.400 -0.250 0.000 0.900 461 E CB 0.211 29.805 29.700 -0.178 0.000 0.993 461 E HN -0.063 nan 8.360 nan 0.000 0.482 462 R N 2.684 122.972 120.500 -0.352 0.000 2.537 462 R HA 0.059 4.400 4.340 0.002 0.000 0.280 462 R C -1.449 174.542 176.300 -0.514 0.000 1.058 462 R CA -1.774 53.970 56.100 -0.595 0.000 1.057 462 R CB -0.065 29.520 30.300 -1.192 0.000 0.973 462 R HN 0.116 nan 8.270 nan 0.000 0.438 463 P HA -0.143 nan 4.420 nan 0.000 0.226 463 P C 0.547 177.843 177.300 -0.008 0.000 1.146 463 P CA 1.301 64.325 63.100 -0.127 0.000 0.773 463 P CB -0.016 31.663 31.700 -0.035 0.000 0.772 464 F N -4.071 115.941 119.950 0.104 0.000 2.720 464 F HA 0.317 4.845 4.527 0.002 0.000 0.301 464 F C 1.880 177.767 175.800 0.145 0.000 1.103 464 F CA -1.023 57.034 58.000 0.095 0.000 1.291 464 F CB -1.536 37.497 39.000 0.056 0.000 1.086 464 F HN -0.283 nan 8.300 nan 0.000 0.592 465 F N 2.511 122.457 119.950 -0.008 0.000 2.250 465 F HA 0.076 4.604 4.527 0.002 0.000 0.301 465 F C 2.108 177.993 175.800 0.141 0.000 1.077 465 F CA 1.025 59.093 58.000 0.113 0.000 1.348 465 F CB -0.720 38.292 39.000 0.021 0.000 1.040 465 F HN 0.081 nan 8.300 nan 0.000 0.509 466 G N 0.238 109.230 108.800 0.320 0.000 2.877 466 G HA2 -0.276 3.685 3.960 0.002 0.000 0.211 466 G HA3 -0.276 3.685 3.960 0.002 0.000 0.211 466 G C 1.708 176.676 174.900 0.113 0.000 1.367 466 G CA 0.628 45.858 45.100 0.217 0.000 0.807 466 G HN 0.555 nan 8.290 nan 0.000 0.666 467 G N -0.292 108.580 108.800 0.120 0.000 2.916 467 G HA2 0.166 4.127 3.960 0.002 0.000 0.205 467 G HA3 0.166 4.127 3.960 0.002 0.000 0.205 467 G C 1.405 176.377 174.900 0.119 0.000 1.163 467 G CA 0.087 45.250 45.100 0.105 0.000 0.821 467 G HN 0.351 nan 8.290 nan 0.000 0.515 468 L N 0.168 121.448 121.223 0.094 0.000 2.062 468 L HA -0.020 4.321 4.340 0.002 0.000 0.202 468 L C 3.055 180.033 176.870 0.179 0.000 1.079 468 L CA 1.137 56.043 54.840 0.110 0.000 0.755 468 L CB -0.325 41.718 42.059 -0.028 0.000 0.913 468 L HN 0.216 nan 8.230 nan 0.000 0.445 469 V N -4.298 115.602 119.914 -0.022 0.000 2.469 469 V HA -0.221 3.900 4.120 0.002 0.000 0.251 469 V C 2.181 178.296 176.094 0.035 0.000 1.064 469 V CA 2.019 64.291 62.300 -0.047 0.000 1.066 469 V CB -0.849 30.808 31.823 -0.277 0.000 0.667 469 V HN 0.322 nan 8.190 nan 0.000 0.461 470 S N -0.726 115.018 115.700 0.072 0.000 2.603 470 S HA 0.128 4.600 4.470 0.002 0.000 0.229 470 S C 1.262 175.979 174.600 0.194 0.000 0.972 470 S CA 1.338 59.602 58.200 0.107 0.000 0.935 470 S CB -0.448 62.816 63.200 0.106 0.000 0.769 470 S HN 0.790 nan 8.310 nan 0.000 0.536 471 F N 0.335 120.314 119.950 0.048 0.000 2.592 471 F HA 0.440 4.968 4.527 0.002 0.000 0.280 471 F C 1.133 176.974 175.800 0.068 0.000 1.083 471 F CA -0.293 57.742 58.000 0.058 0.000 1.365 471 F CB 0.017 39.057 39.000 0.068 0.000 1.100 471 F HN 0.096 nan 8.300 nan 0.000 0.633 472 I N 0.828 121.434 120.570 0.060 0.000 3.620 472 I HA -0.029 4.142 4.170 0.002 0.000 0.305 472 I C 0.709 176.783 176.117 -0.072 0.000 1.243 472 I CA 1.408 62.694 61.300 -0.023 0.000 1.196 472 I CB -0.540 37.538 38.000 0.129 0.000 1.004 472 I HN 0.354 nan 8.210 nan 0.000 0.487 473 T N -4.585 109.912 114.554 -0.094 0.000 3.328 473 T HA 0.136 4.487 4.350 0.002 0.000 0.305 473 T C 1.019 175.668 174.700 -0.085 0.000 0.939 473 T CA 0.256 62.307 62.100 -0.081 0.000 0.950 473 T CB -0.507 68.324 68.868 -0.060 0.000 1.182 473 T HN 0.262 nan 8.240 nan 0.000 0.545 474 S N 0.200 115.817 115.700 -0.138 0.000 2.597 474 S HA 0.665 5.136 4.470 0.002 0.000 0.224 474 S C 0.985 175.505 174.600 -0.133 0.000 0.955 474 S CA 0.017 58.153 58.200 -0.106 0.000 0.933 474 S CB 0.099 63.249 63.200 -0.083 0.000 0.788 474 S HN 1.119 nan 8.310 nan 0.000 0.488 475 G N 0.845 109.557 108.800 -0.146 0.000 2.317 475 G HA2 0.433 4.394 3.960 0.002 0.000 0.293 475 G HA3 0.433 4.394 3.960 0.002 0.000 0.293 475 G C -3.619 171.215 174.900 -0.108 0.000 1.287 475 G CA -0.958 44.071 45.100 -0.120 0.000 0.850 475 G HN 0.102 nan 8.290 nan 0.000 0.515 476 P HA 0.490 nan 4.420 nan 0.000 0.271 476 P C -0.620 176.645 177.300 -0.059 0.000 1.218 476 P CA -0.269 62.799 63.100 -0.053 0.000 0.780 476 P CB 1.411 33.087 31.700 -0.040 0.000 0.901 477 V N 3.042 122.939 119.914 -0.028 0.000 2.686 477 V HA 0.239 4.360 4.120 0.002 0.000 0.306 477 V C -0.381 175.685 176.094 -0.047 0.000 1.065 477 V CA -0.690 61.588 62.300 -0.037 0.000 0.894 477 V CB 2.570 34.410 31.823 0.027 0.000 1.004 477 V HN 0.165 nan 8.190 nan 0.000 0.424 478 V N 4.294 124.159 119.914 -0.081 0.000 2.311 478 V HA 0.700 4.821 4.120 0.002 0.000 0.275 478 V C 0.596 176.595 176.094 -0.158 0.000 1.022 478 V CA -0.348 61.909 62.300 -0.071 0.000 0.830 478 V CB 1.293 33.092 31.823 -0.041 0.000 1.012 478 V HN 0.998 nan 8.190 nan 0.000 0.452 479 A N 7.346 130.081 122.820 -0.142 0.000 2.302 479 A HA 1.006 5.327 4.320 0.002 0.000 0.285 479 A C -0.209 177.391 177.584 0.027 0.000 1.105 479 A CA -0.416 51.470 52.037 -0.252 0.000 0.816 479 A CB 0.894 19.741 19.000 -0.254 0.000 1.067 479 A HN 1.063 nan 8.150 nan 0.000 0.489 480 M N -0.079 119.472 119.600 -0.081 0.000 2.694 480 M HA 0.662 5.143 4.480 0.002 0.000 0.276 480 M C -2.065 174.203 176.300 -0.053 0.000 1.167 480 M CA -0.743 54.545 55.300 -0.020 0.000 0.849 480 M CB 1.670 34.212 32.600 -0.096 0.000 1.705 480 M HN 0.306 nan 8.290 nan 0.000 0.504 481 V N 1.555 121.373 119.914 -0.160 0.000 2.709 481 V HA 0.730 4.851 4.120 0.002 0.000 0.308 481 V C -1.395 174.542 176.094 -0.261 0.000 1.062 481 V CA -0.293 61.944 62.300 -0.104 0.000 0.901 481 V CB 2.189 33.913 31.823 -0.164 0.000 1.003 481 V HN 0.806 nan 8.190 nan 0.000 0.425 482 F N 1.675 121.553 119.950 -0.120 0.000 2.654 482 F HA 0.737 5.265 4.527 0.002 0.000 0.334 482 F C 0.031 175.783 175.800 -0.081 0.000 1.078 482 F CA -0.560 57.393 58.000 -0.079 0.000 0.986 482 F CB 2.137 41.087 39.000 -0.083 0.000 1.362 482 F HN 0.556 nan 8.300 nan 0.000 0.498 483 E N 0.519 120.841 120.200 0.202 0.000 2.343 483 E HA 0.655 5.006 4.350 0.002 0.000 0.278 483 E C -1.014 175.709 176.600 0.205 0.000 0.910 483 E CA -0.670 55.793 56.400 0.105 0.000 0.757 483 E CB 2.387 32.121 29.700 0.056 0.000 1.218 483 E HN 0.895 nan 8.360 nan 0.000 0.435 484 G N 2.353 111.235 108.800 0.137 0.000 2.337 484 G HA2 0.077 4.039 3.960 0.002 0.000 0.298 484 G HA3 0.077 4.039 3.960 0.002 0.000 0.298 484 G C -1.379 173.649 174.900 0.213 0.000 1.335 484 G CA -1.059 44.238 45.100 0.329 0.000 0.875 484 G HN 0.465 nan 8.290 nan 0.000 0.579 485 K N 0.140 120.768 120.400 0.380 0.000 2.524 485 K HA 0.345 4.666 4.320 0.002 0.000 0.279 485 K C 1.423 178.124 176.600 0.168 0.000 0.993 485 K CA 1.073 57.519 56.287 0.265 0.000 1.030 485 K CB 0.398 33.115 32.500 0.362 0.000 0.891 485 K HN 1.793 nan 8.250 nan 0.000 0.488 486 G N 2.065 110.917 108.800 0.086 0.000 2.468 486 G HA2 -0.300 3.661 3.960 0.002 0.000 0.311 486 G HA3 -0.300 3.661 3.960 0.002 0.000 0.311 486 G C 0.826 175.705 174.900 -0.035 0.000 0.942 486 G CA 0.799 45.924 45.100 0.042 0.000 0.893 486 G HN 0.563 nan 8.290 nan 0.000 0.513 487 V N -0.567 119.225 119.914 -0.203 0.000 2.332 487 V HA -0.244 3.877 4.120 0.002 0.000 0.248 487 V C 2.717 178.638 176.094 -0.289 0.000 1.055 487 V CA 2.847 64.790 62.300 -0.596 0.000 1.038 487 V CB -0.296 31.009 31.823 -0.862 0.000 0.651 487 V HN 0.398 nan 8.190 nan 0.000 0.450 488 V N 0.804 120.632 119.914 -0.143 0.000 2.282 488 V HA -0.284 3.837 4.120 0.002 0.000 0.249 488 V C 2.899 178.978 176.094 -0.024 0.000 1.057 488 V CA 2.580 64.843 62.300 -0.061 0.000 1.032 488 V CB -1.484 30.331 31.823 -0.014 0.000 0.645 488 V HN 0.708 nan 8.190 nan 0.000 0.447 489 A N -1.232 121.586 122.820 -0.004 0.000 1.897 489 A HA -0.172 4.149 4.320 0.002 0.000 0.215 489 A C 2.512 180.123 177.584 0.046 0.000 1.181 489 A CA 1.873 53.924 52.037 0.024 0.000 0.620 489 A CB -0.720 18.299 19.000 0.032 0.000 0.821 489 A HN 0.449 nan 8.150 nan 0.000 0.443 490 S N -0.458 115.282 115.700 0.067 0.000 2.399 490 S HA -0.033 4.438 4.470 0.002 0.000 0.231 490 S C 2.128 176.833 174.600 0.175 0.000 1.022 490 S CA 1.435 59.724 58.200 0.149 0.000 0.983 490 S CB -0.423 62.968 63.200 0.318 0.000 0.803 490 S HN 0.748 nan 8.310 nan 0.000 0.480 491 A N 2.570 125.475 122.820 0.141 0.000 1.845 491 A HA -0.087 4.235 4.320 0.002 0.000 0.215 491 A C 2.218 179.902 177.584 0.166 0.000 1.195 491 A CA 1.209 53.392 52.037 0.243 0.000 0.616 491 A CB -0.636 18.396 19.000 0.054 0.000 0.832 491 A HN 0.443 nan 8.150 nan 0.000 0.443 492 R N -0.769 119.775 120.500 0.072 0.000 2.096 492 R HA -0.179 4.162 4.340 0.002 0.000 0.240 492 R C 2.037 178.365 176.300 0.047 0.000 1.139 492 R CA 1.548 57.674 56.100 0.042 0.000 0.952 492 R CB -1.607 28.704 30.300 0.019 0.000 0.854 492 R HN 0.519 nan 8.270 nan 0.000 0.436 493 L N 0.927 122.180 121.223 0.049 0.000 2.043 493 L HA -0.138 4.203 4.340 0.002 0.000 0.212 493 L C 2.283 179.165 176.870 0.019 0.000 1.075 493 L CA 1.759 56.617 54.840 0.032 0.000 0.752 493 L CB -0.374 41.706 42.059 0.035 0.000 0.891 493 L HN 0.141 nan 8.230 nan 0.000 0.432 494 M N -1.665 117.955 119.600 0.033 0.000 2.319 494 M HA -0.119 4.362 4.480 0.002 0.000 0.265 494 M C 2.092 178.396 176.300 0.007 0.000 1.068 494 M CA 1.309 56.596 55.300 -0.021 0.000 1.118 494 M CB -0.201 32.337 32.600 -0.104 0.000 1.395 494 M HN 0.238 nan 8.290 nan 0.000 0.435 495 I N -0.304 120.305 120.570 0.064 0.000 2.286 495 I HA -0.040 4.131 4.170 0.002 0.000 0.245 495 I C 1.492 177.629 176.117 0.033 0.000 1.104 495 I CA 1.015 62.358 61.300 0.072 0.000 1.397 495 I CB -0.479 37.566 38.000 0.075 0.000 1.072 495 I HN 0.503 nan 8.210 nan 0.000 0.417 496 G N 0.475 109.285 108.800 0.017 0.000 2.395 496 G HA2 -0.105 3.856 3.960 0.002 0.000 0.201 496 G HA3 -0.105 3.856 3.960 0.002 0.000 0.201 496 G C -0.571 174.331 174.900 0.003 0.000 1.206 496 G CA -0.236 44.865 45.100 0.001 0.000 1.210 496 G HN 0.409 nan 8.290 nan 0.000 0.557 497 V N -2.915 116.998 119.914 -0.002 0.000 3.001 497 V HA 0.831 4.952 4.120 0.002 0.000 0.314 497 V C 1.479 177.570 176.094 -0.005 0.000 1.099 497 V CA 0.789 63.087 62.300 -0.003 0.000 0.989 497 V CB 0.925 32.744 31.823 -0.006 0.000 1.040 497 V HN 1.419 nan 8.190 nan 0.000 0.434 498 T N 1.328 115.877 114.554 -0.009 0.000 2.620 498 T HA -0.216 4.135 4.350 0.002 0.000 0.267 498 T C 0.976 175.659 174.700 -0.029 0.000 1.044 498 T CA 2.690 64.777 62.100 -0.022 0.000 1.161 498 T CB -0.530 68.317 68.868 -0.035 0.000 0.862 498 T HN 0.874 nan 8.240 nan 0.000 0.438 499 N N 1.744 120.428 118.700 -0.028 0.000 2.411 499 N HA 0.151 4.892 4.740 0.002 0.000 0.259 499 N C -2.215 173.284 175.510 -0.019 0.000 1.103 499 N CA -2.287 50.746 53.050 -0.029 0.000 0.954 499 N CB 1.625 40.096 38.487 -0.028 0.000 1.085 499 N HN -0.052 nan 8.380 nan 0.000 0.485 500 P HA -0.053 nan 4.420 nan 0.000 0.218 500 P C 1.289 178.579 177.300 -0.017 0.000 1.149 500 P CA 0.932 64.028 63.100 -0.007 0.000 0.817 500 P CB 0.317 32.021 31.700 0.006 0.000 0.785 501 L N -1.469 119.743 121.223 -0.018 0.000 2.275 501 L HA -0.085 4.256 4.340 0.002 0.000 0.215 501 L C 2.068 178.925 176.870 -0.022 0.000 1.119 501 L CA 1.140 55.968 54.840 -0.020 0.000 0.790 501 L CB -0.674 41.375 42.059 -0.018 0.000 0.919 501 L HN -0.023 nan 8.230 nan 0.000 0.443 502 A N -1.561 121.247 122.820 -0.021 0.000 2.308 502 A HA 0.160 4.481 4.320 0.002 0.000 0.217 502 A C 1.060 178.630 177.584 -0.023 0.000 1.216 502 A CA -0.085 51.939 52.037 -0.020 0.000 0.864 502 A CB 0.044 19.034 19.000 -0.017 0.000 0.902 502 A HN 0.226 nan 8.150 nan 0.000 0.499 503 S N 0.634 116.319 115.700 -0.026 0.000 2.584 503 S HA 0.559 5.030 4.470 0.002 0.000 0.273 503 S C 0.514 175.089 174.600 -0.042 0.000 1.311 503 S CA -0.125 58.057 58.200 -0.030 0.000 1.034 503 S CB 1.243 64.426 63.200 -0.027 0.000 0.939 503 S HN 0.641 nan 8.310 nan 0.000 0.513 504 A N 3.693 126.487 122.820 -0.042 0.000 2.351 504 A HA 0.533 4.855 4.320 0.002 0.000 0.257 504 A C -2.557 174.984 177.584 -0.072 0.000 1.087 504 A CA -1.469 50.537 52.037 -0.050 0.000 0.798 504 A CB -0.460 18.515 19.000 -0.042 0.000 1.033 504 A HN 0.480 nan 8.150 nan 0.000 0.488 505 P HA 0.370 nan 4.420 nan 0.000 0.271 505 P C 0.942 178.179 177.300 -0.105 0.000 1.216 505 P CA 1.545 64.581 63.100 -0.107 0.000 0.776 505 P CB 0.988 32.634 31.700 -0.091 0.000 0.881 506 G N 1.276 109.995 108.800 -0.135 0.000 2.259 506 G HA2 -0.197 3.764 3.960 0.002 0.000 0.217 506 G HA3 -0.197 3.764 3.960 0.002 0.000 0.217 506 G C 0.386 175.216 174.900 -0.117 0.000 1.001 506 G CA 0.239 45.268 45.100 -0.117 0.000 0.627 506 G HN 0.782 nan 8.290 nan 0.000 0.501 507 S N -0.193 115.440 115.700 -0.112 0.000 2.730 507 S HA 0.764 5.235 4.470 0.002 0.000 0.284 507 S C 1.514 176.057 174.600 -0.094 0.000 1.153 507 S CA -0.140 58.010 58.200 -0.083 0.000 0.995 507 S CB 1.704 64.872 63.200 -0.053 0.000 1.058 507 S HN 0.326 nan 8.310 nan 0.000 0.552 508 I N 0.793 121.352 120.570 -0.018 0.000 2.235 508 I HA -0.061 4.110 4.170 0.002 0.000 0.241 508 I C 2.797 178.955 176.117 0.069 0.000 1.085 508 I CA 0.811 62.155 61.300 0.073 0.000 1.378 508 I CB -0.310 37.789 38.000 0.165 0.000 1.076 508 I HN 0.631 nan 8.210 nan 0.000 0.415 509 R N 0.954 121.484 120.500 0.050 0.000 2.115 509 R HA -0.045 4.296 4.340 0.002 0.000 0.230 509 R C 2.343 178.629 176.300 -0.023 0.000 1.111 509 R CA 1.347 57.474 56.100 0.044 0.000 0.976 509 R CB -0.801 29.519 30.300 0.033 0.000 0.870 509 R HN 0.451 nan 8.270 nan 0.000 0.445 510 G N 1.609 110.368 108.800 -0.068 0.000 2.402 510 G HA2 -0.227 3.734 3.960 0.002 0.000 0.216 510 G HA3 -0.227 3.734 3.960 0.002 0.000 0.216 510 G C 0.935 175.726 174.900 -0.182 0.000 1.162 510 G CA 0.732 45.770 45.100 -0.103 0.000 0.777 510 G HN 0.213 nan 8.290 nan 0.000 0.539 511 D N -0.092 120.105 120.400 -0.337 0.000 2.194 511 D HA 0.042 4.683 4.640 0.002 0.000 0.204 511 D C 1.518 177.394 176.300 -0.706 0.000 0.964 511 D CA 0.689 54.316 54.000 -0.623 0.000 0.846 511 D CB -0.029 40.138 40.800 -1.056 0.000 0.962 511 D HN 0.500 nan 8.370 nan 0.000 0.490 512 F N -0.218 119.731 119.950 -0.002 0.000 2.817 512 F HA 0.322 4.850 4.527 0.002 0.000 0.333 512 F C 1.431 177.235 175.800 0.008 0.000 1.085 512 F CA -0.590 57.412 58.000 0.005 0.000 1.170 512 F CB 0.605 39.612 39.000 0.011 0.000 1.066 512 F HN -0.220 nan 8.300 nan 0.000 0.564 513 G N 0.169 109.045 108.800 0.127 0.000 2.477 513 G HA2 0.454 4.415 3.960 0.002 0.000 0.304 513 G HA3 0.454 4.415 3.960 0.002 0.000 0.304 513 G C -0.031 174.894 174.900 0.041 0.000 1.175 513 G CA -0.082 45.071 45.100 0.088 0.000 0.907 513 G HN 0.012 nan 8.290 nan 0.000 0.509 514 V N -0.419 119.511 119.914 0.027 0.000 3.406 514 V HA 0.278 4.400 4.120 0.002 0.000 0.266 514 V C -0.556 175.535 176.094 -0.007 0.000 1.697 514 V CA 0.590 62.895 62.300 0.008 0.000 1.046 514 V CB 0.342 32.172 31.823 0.013 0.000 0.879 514 V HN 0.745 nan 8.190 nan 0.000 0.399 515 D N -1.798 118.594 120.400 -0.013 0.000 2.645 515 D HA 0.462 5.103 4.640 0.002 0.000 0.228 515 D C 0.769 177.041 176.300 -0.046 0.000 1.148 515 D CA -0.011 53.968 54.000 -0.034 0.000 0.860 515 D CB 2.603 43.375 40.800 -0.047 0.000 1.548 515 D HN -0.163 nan 8.370 nan 0.000 0.460 516 V N 1.857 121.732 119.914 -0.065 0.000 2.809 516 V HA 0.107 4.228 4.120 0.002 0.000 0.256 516 V C 2.076 178.104 176.094 -0.110 0.000 1.080 516 V CA 1.820 64.068 62.300 -0.086 0.000 1.102 516 V CB -0.408 31.346 31.823 -0.114 0.000 0.705 516 V HN 0.723 nan 8.190 nan 0.000 0.475 517 G N 0.134 108.856 108.800 -0.129 0.000 2.408 517 G HA2 -0.092 3.869 3.960 0.002 0.000 0.215 517 G HA3 -0.092 3.869 3.960 0.002 0.000 0.215 517 G C 1.133 175.889 174.900 -0.239 0.000 1.156 517 G CA -0.048 44.938 45.100 -0.189 0.000 0.793 517 G HN 0.356 nan 8.290 nan 0.000 0.535 518 R N 1.632 122.025 120.500 -0.179 0.000 3.760 518 R HA 0.147 4.488 4.340 0.002 0.000 0.310 518 R C 0.157 176.465 176.300 0.012 0.000 1.414 518 R CA -0.473 55.565 56.100 -0.103 0.000 1.410 518 R CB -0.277 29.966 30.300 -0.095 0.000 1.459 518 R HN 0.505 nan 8.270 nan 0.000 0.663 519 N N 1.102 119.824 118.700 0.037 0.000 2.295 519 N HA 0.022 4.763 4.740 0.002 0.000 0.221 519 N C 0.944 176.518 175.510 0.106 0.000 1.129 519 N CA -0.240 52.845 53.050 0.059 0.000 0.836 519 N CB -0.062 38.442 38.487 0.029 0.000 1.040 519 N HN 0.407 nan 8.380 nan 0.000 0.494 520 I N -1.376 119.277 120.570 0.139 0.000 4.473 520 I HA -0.387 3.784 4.170 0.002 0.000 0.062 520 I C 0.391 176.588 176.117 0.133 0.000 0.603 520 I CA 1.753 63.138 61.300 0.142 0.000 0.966 520 I CB -0.774 37.306 38.000 0.133 0.000 0.870 520 I HN 0.368 nan 8.210 nan 0.000 0.168 521 I N -0.656 119.991 120.570 0.128 0.000 2.934 521 I HA 0.517 4.688 4.170 0.002 0.000 0.306 521 I C -0.420 175.785 176.117 0.146 0.000 1.110 521 I CA -0.673 60.695 61.300 0.114 0.000 1.019 521 I CB 2.091 40.147 38.000 0.093 0.000 1.227 521 I HN 0.241 nan 8.210 nan 0.000 0.434 522 H N 3.973 123.070 119.070 0.046 0.000 2.573 522 H HA 0.838 5.395 4.556 0.002 0.000 0.351 522 H C -0.757 174.590 175.328 0.033 0.000 1.163 522 H CA -0.149 55.960 56.048 0.102 0.000 1.205 522 H CB 2.054 31.946 29.762 0.217 0.000 1.605 522 H HN 0.758 nan 8.280 nan 0.000 0.525 523 G N 0.796 109.162 108.800 -0.724 0.000 2.690 523 G HA2 0.396 4.357 3.960 0.002 0.000 0.291 523 G HA3 0.396 4.357 3.960 0.002 0.000 0.291 523 G C -1.376 173.313 174.900 -0.351 0.000 1.403 523 G CA -0.903 43.976 45.100 -0.369 0.000 0.864 523 G HN 0.621 nan 8.290 nan 0.000 0.480 524 S N 0.357 116.038 115.700 -0.032 0.000 2.465 524 S HA 0.242 4.713 4.470 0.002 0.000 0.279 524 S C 0.785 175.405 174.600 0.033 0.000 1.201 524 S CA -0.300 57.956 58.200 0.094 0.000 1.053 524 S CB 1.392 64.694 63.200 0.170 0.000 0.953 524 S HN 0.746 nan 8.310 nan 0.000 0.488 525 D N 1.297 121.725 120.400 0.046 0.000 2.355 525 D HA -0.005 4.636 4.640 0.002 0.000 0.218 525 D C 0.268 176.597 176.300 0.048 0.000 1.004 525 D CA 0.064 54.087 54.000 0.038 0.000 0.880 525 D CB 0.027 40.855 40.800 0.047 0.000 0.911 525 D HN 0.388 nan 8.370 nan 0.000 0.528 526 S N -1.932 113.804 115.700 0.060 0.000 2.543 526 S HA 0.288 4.759 4.470 0.002 0.000 0.274 526 S C 0.609 175.245 174.600 0.060 0.000 1.149 526 S CA -0.616 57.617 58.200 0.054 0.000 0.866 526 S CB 1.511 64.743 63.200 0.054 0.000 1.111 526 S HN -0.177 nan 8.310 nan 0.000 0.457 527 V N 1.682 121.625 119.914 0.048 0.000 2.250 527 V HA -0.273 3.849 4.120 0.002 0.000 0.253 527 V C 2.537 178.667 176.094 0.060 0.000 1.065 527 V CA 2.729 65.059 62.300 0.049 0.000 1.039 527 V CB -1.127 30.718 31.823 0.037 0.000 0.647 527 V HN 0.967 nan 8.190 nan 0.000 0.446 528 E N -0.262 119.971 120.200 0.056 0.000 2.130 528 E HA -0.199 4.152 4.350 0.002 0.000 0.196 528 E C 2.437 179.081 176.600 0.073 0.000 0.998 528 E CA 1.698 58.132 56.400 0.057 0.000 0.806 528 E CB -0.500 29.230 29.700 0.050 0.000 0.738 528 E HN 0.493 nan 8.360 nan 0.000 0.459 529 S N -0.951 114.801 115.700 0.087 0.000 2.414 529 S HA 0.016 4.488 4.470 0.002 0.000 0.227 529 S C 1.822 176.511 174.600 0.149 0.000 1.022 529 S CA 0.695 58.964 58.200 0.115 0.000 0.958 529 S CB -0.169 63.106 63.200 0.125 0.000 0.797 529 S HN 0.375 nan 8.310 nan 0.000 0.493 530 A N 2.638 125.543 122.820 0.143 0.000 1.835 530 A HA -0.145 4.176 4.320 0.002 0.000 0.215 530 A C 1.789 179.464 177.584 0.152 0.000 1.199 530 A CA 1.958 54.102 52.037 0.178 0.000 0.615 530 A CB -1.157 17.923 19.000 0.133 0.000 0.838 530 A HN 0.547 nan 8.150 nan 0.000 0.444 531 N N -0.444 118.321 118.700 0.108 0.000 2.247 531 N HA -0.188 4.553 4.740 0.002 0.000 0.189 531 N C 1.705 177.262 175.510 0.077 0.000 1.009 531 N CA 1.420 54.522 53.050 0.087 0.000 0.872 531 N CB -0.438 38.087 38.487 0.064 0.000 0.980 531 N HN 0.551 nan 8.380 nan 0.000 0.436 532 R N 1.172 121.720 120.500 0.081 0.000 2.080 532 R HA 0.035 4.376 4.340 0.002 0.000 0.222 532 R C 1.128 177.461 176.300 0.054 0.000 1.107 532 R CA 0.956 57.094 56.100 0.064 0.000 0.980 532 R CB 0.144 30.485 30.300 0.069 0.000 0.879 532 R HN 0.352 nan 8.270 nan 0.000 0.439 533 E N 0.107 120.350 120.200 0.072 0.000 2.230 533 E HA -0.026 4.325 4.350 0.002 0.000 0.192 533 E C 2.039 178.513 176.600 -0.210 0.000 0.987 533 E CA 0.537 56.924 56.400 -0.021 0.000 0.841 533 E CB 0.089 29.823 29.700 0.056 0.000 0.783 533 E HN 0.321 nan 8.360 nan 0.000 0.481 534 I N 1.610 122.169 120.570 -0.020 0.000 2.142 534 I HA -0.265 3.907 4.170 0.002 0.000 0.240 534 I C 2.565 178.767 176.117 0.142 0.000 1.078 534 I CA 1.146 62.534 61.300 0.146 0.000 1.343 534 I CB -0.310 37.825 38.000 0.226 0.000 1.046 534 I HN 0.089 nan 8.210 nan 0.000 0.405 535 A N 0.569 123.440 122.820 0.085 0.000 2.019 535 A HA -0.128 4.193 4.320 0.002 0.000 0.219 535 A C 2.288 179.872 177.584 -0.000 0.000 1.164 535 A CA 1.248 53.321 52.037 0.060 0.000 0.644 535 A CB -0.672 18.350 19.000 0.038 0.000 0.805 535 A HN 0.362 nan 8.150 nan 0.000 0.449 536 L N -2.397 118.794 121.223 -0.053 0.000 1.961 536 L HA -0.194 4.147 4.340 0.002 0.000 0.209 536 L C 2.585 179.309 176.870 -0.244 0.000 1.075 536 L CA 1.626 56.358 54.840 -0.180 0.000 0.749 536 L CB -0.545 41.352 42.059 -0.271 0.000 0.890 536 L HN 0.633 nan 8.230 nan 0.000 0.433 537 W N -1.232 119.792 121.300 -0.460 0.000 2.467 537 W HA -0.033 4.628 4.660 0.001 0.000 0.275 537 W C 0.420 176.567 176.519 -0.619 0.000 1.239 537 W CA -0.199 56.788 57.345 -0.596 0.000 1.266 537 W CB -0.221 28.732 29.460 -0.845 0.000 1.112 537 W HN -0.139 nan 8.180 nan 0.000 0.576 538 F N 1.417 121.454 119.950 0.145 0.000 2.482 538 F HA 0.354 4.882 4.527 0.002 0.000 0.331 538 F C 0.613 176.438 175.800 0.042 0.000 1.115 538 F CA -1.853 56.204 58.000 0.096 0.000 0.955 538 F CB 0.851 39.911 39.000 0.100 0.000 1.136 538 F HN -0.493 nan 8.300 nan 0.000 0.452 539 K N 4.445 124.989 120.400 0.241 0.000 2.202 539 K HA 0.205 4.526 4.320 0.002 0.000 0.264 539 K C -1.689 174.983 176.600 0.119 0.000 1.010 539 K CA -1.450 54.913 56.287 0.126 0.000 0.940 539 K CB 0.712 33.266 32.500 0.090 0.000 0.983 539 K HN 0.258 nan 8.250 nan 0.000 0.475 540 P HA -0.198 nan 4.420 nan 0.000 0.220 540 P C 0.551 177.866 177.300 0.026 0.000 1.144 540 P CA 1.420 64.547 63.100 0.046 0.000 0.800 540 P CB 0.265 31.984 31.700 0.031 0.000 0.772 541 E N 0.186 120.404 120.200 0.030 0.000 2.419 541 E HA 0.032 4.383 4.350 0.002 0.000 0.190 541 E C 0.661 177.267 176.600 0.009 0.000 1.040 541 E CA 0.040 56.449 56.400 0.013 0.000 0.900 541 E CB -0.082 29.626 29.700 0.014 0.000 1.054 541 E HN 0.315 nan 8.360 nan 0.000 0.462 542 E N 0.924 121.132 120.200 0.013 0.000 2.583 542 E HA 0.268 4.619 4.350 0.002 0.000 0.213 542 E C -0.170 176.348 176.600 -0.137 0.000 0.989 542 E CA -0.054 56.339 56.400 -0.011 0.000 0.991 542 E CB 0.729 30.493 29.700 0.106 0.000 1.040 542 E HN 0.259 nan 8.360 nan 0.000 0.481 543 L N 1.367 122.515 121.223 -0.126 0.000 2.386 543 L HA 0.464 4.805 4.340 0.002 0.000 0.271 543 L C 0.080 176.881 176.870 -0.115 0.000 0.993 543 L CA -0.931 53.800 54.840 -0.181 0.000 0.819 543 L CB 1.748 43.707 42.059 -0.167 0.000 1.294 543 L HN -0.119 nan 8.230 nan 0.000 0.414 544 L N 1.399 122.548 121.223 -0.123 0.000 2.479 544 L HA 0.182 4.523 4.340 0.002 0.000 0.270 544 L C 0.868 177.701 176.870 -0.060 0.000 1.236 544 L CA 0.387 55.178 54.840 -0.083 0.000 0.823 544 L CB 0.305 42.313 42.059 -0.085 0.000 1.098 544 L HN 0.803 nan 8.230 nan 0.000 0.500 545 T N -2.185 112.343 114.554 -0.043 0.000 3.313 545 T HA -0.013 4.338 4.350 0.002 0.000 0.266 545 T C 0.339 175.024 174.700 -0.025 0.000 0.987 545 T CA -0.238 61.844 62.100 -0.031 0.000 1.086 545 T CB 0.172 69.025 68.868 -0.024 0.000 1.159 545 T HN 0.533 nan 8.240 nan 0.000 0.450 546 E N 2.837 123.024 120.200 -0.022 0.000 1.932 546 E HA 0.370 4.721 4.350 0.002 0.000 0.275 546 E C -1.153 175.437 176.600 -0.016 0.000 1.159 546 E CA -0.132 56.258 56.400 -0.017 0.000 0.905 546 E CB 0.198 29.890 29.700 -0.013 0.000 1.059 546 E HN 0.097 nan 8.360 nan 0.000 0.400 547 V N 4.647 124.552 119.914 -0.015 0.000 2.769 547 V HA 0.443 4.564 4.120 0.002 0.000 0.312 547 V C -0.457 175.639 176.094 0.002 0.000 1.058 547 V CA -0.759 61.537 62.300 -0.007 0.000 0.952 547 V CB 1.893 33.711 31.823 -0.007 0.000 1.019 547 V HN 0.635 nan 8.190 nan 0.000 0.445 548 K N 2.210 122.621 120.400 0.019 0.000 2.793 548 K HA 0.515 4.836 4.320 0.002 0.000 0.269 548 K C -3.128 173.510 176.600 0.064 0.000 1.124 548 K CA -1.203 55.103 56.287 0.032 0.000 1.074 548 K CB 0.994 33.507 32.500 0.023 0.000 1.322 548 K HN 0.393 nan 8.250 nan 0.000 0.532 549 P HA 0.013 nan 4.420 nan 0.000 0.275 549 P C -0.496 176.883 177.300 0.132 0.000 1.270 549 P CA -0.697 62.500 63.100 0.161 0.000 0.791 549 P CB 0.465 32.351 31.700 0.310 0.000 1.089 550 N N 1.511 120.279 118.700 0.113 0.000 2.356 550 N HA -0.048 4.693 4.740 0.002 0.000 0.252 550 N C -1.348 174.217 175.510 0.091 0.000 1.241 550 N CA -0.676 52.417 53.050 0.072 0.000 0.861 550 N CB 0.460 38.968 38.487 0.035 0.000 1.075 550 N HN 0.227 nan 8.380 nan 0.000 0.461 551 P HA -0.057 nan 4.420 nan 0.000 0.230 551 P C 0.173 177.511 177.300 0.063 0.000 1.158 551 P CA 0.967 64.110 63.100 0.071 0.000 0.769 551 P CB 0.379 32.106 31.700 0.046 0.000 0.807 552 N N -0.710 118.014 118.700 0.039 0.000 2.353 552 N HA 0.025 4.766 4.740 0.002 0.000 0.185 552 N C 1.526 177.028 175.510 -0.013 0.000 1.098 552 N CA 0.036 53.094 53.050 0.013 0.000 0.872 552 N CB 0.017 38.502 38.487 -0.003 0.000 0.970 552 N HN 0.114 nan 8.380 nan 0.000 0.467 553 L N -0.010 121.206 121.223 -0.013 0.000 2.131 553 L HA 0.070 4.411 4.340 0.002 0.000 0.206 553 L C -0.046 176.649 176.870 -0.292 0.000 1.087 553 L CA 1.328 56.075 54.840 -0.155 0.000 0.767 553 L CB -0.093 41.869 42.059 -0.162 0.000 0.917 553 L HN -0.003 nan 8.230 nan 0.000 0.441 554 Y N -1.002 119.311 120.300 0.022 0.000 2.549 554 Y HA 0.398 4.949 4.550 0.002 0.000 0.339 554 Y C 0.565 176.476 175.900 0.019 0.000 1.053 554 Y CA -1.049 57.067 58.100 0.026 0.000 1.105 554 Y CB 0.976 39.458 38.460 0.036 0.000 1.258 554 Y HN -0.071 nan 8.280 nan 0.000 0.478 555 E N 0.000 120.310 120.200 0.183 0.000 2.725 555 E HA 0.000 4.351 4.350 0.002 0.000 0.291 555 E CA 0.000 56.463 56.400 0.104 0.000 0.976 555 E CB 0.000 29.745 29.700 0.075 0.000 0.812 555 E HN 0.000 nan 8.360 nan 0.000 0.440