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 2hkp_1_A DATA FIRST_RESID 401 DATA SEQUENCE GSLVPELNEK DDDQVQKALA SRXXTQLMNR DNIEITVRDF KTLAPRRWLN DATA SEQUENCE DTIIEFFMKY IEKSTPNTVA FNSFFYTNLS ERGYQGVRRW MKRKKTQIDK DATA SEQUENCE LDKIFTPINL NQSHWALGII DLKKKTIGYV DSLSNGPNAM SFAILTDLQK DATA SEQUENCE YVMEESKHTI GEDFDLIHLD CPQQPNGYDX GIYVCMNTLY GSADAPLDFD DATA SEQUENCE YKDAIRMRRF IAHLILTDAL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 401 G HA2 0.000 nan 3.960 nan 0.000 0.244 401 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 401 G C 0.000 174.865 174.900 -0.059 0.000 0.946 401 G CA 0.000 45.071 45.100 -0.049 0.000 0.502 402 S N -0.165 115.492 115.700 -0.072 0.000 2.722 402 S HA 0.683 5.141 4.470 -0.020 0.000 0.292 402 S C 1.466 175.983 174.600 -0.138 0.000 1.135 402 S CA -0.791 57.360 58.200 -0.082 0.000 1.003 402 S CB 1.328 64.493 63.200 -0.058 0.000 1.067 402 S HN 0.289 nan 8.310 nan 0.000 0.546 403 L N 1.448 122.558 121.223 -0.189 0.000 2.202 403 L HA 0.237 4.565 4.340 -0.020 0.000 0.205 403 L C -0.082 176.640 176.870 -0.246 0.000 1.083 403 L CA 0.481 55.176 54.840 -0.242 0.000 0.790 403 L CB 0.139 41.925 42.059 -0.456 0.000 0.942 403 L HN 0.348 nan 8.230 nan 0.000 0.452 404 V N 2.425 122.198 119.914 -0.235 0.000 2.304 404 V HA 0.238 4.346 4.120 -0.020 0.000 0.269 404 V C -1.874 173.961 176.094 -0.432 0.000 1.036 404 V CA -1.533 60.521 62.300 -0.410 0.000 0.840 404 V CB 0.530 32.225 31.823 -0.214 0.000 1.036 404 V HN 0.072 nan 8.190 nan 0.000 0.466 405 P HA 0.172 nan 4.420 nan 0.000 0.272 405 P C -0.407 176.739 177.300 -0.256 0.000 1.240 405 P CA -0.349 62.528 63.100 -0.372 0.000 0.791 405 P CB 1.354 32.846 31.700 -0.348 0.000 0.978 406 E N 1.164 121.270 120.200 -0.157 0.000 2.227 406 E HA 0.258 4.596 4.350 -0.020 0.000 0.282 406 E C -0.377 176.162 176.600 -0.102 0.000 1.015 406 E CA -0.656 55.680 56.400 -0.108 0.000 0.823 406 E CB 0.582 30.234 29.700 -0.081 0.000 1.081 406 E HN 0.365 nan 8.360 nan 0.000 0.396 407 L N 3.639 124.808 121.223 -0.090 0.000 2.417 407 L HA 0.112 4.439 4.340 -0.020 0.000 0.268 407 L C 0.676 177.491 176.870 -0.091 0.000 1.158 407 L CA -0.630 54.138 54.840 -0.119 0.000 0.819 407 L CB 0.333 42.325 42.059 -0.111 0.000 1.112 407 L HN 0.624 nan 8.230 nan 0.000 0.458 408 N N 0.366 119.005 118.700 -0.101 0.000 2.424 408 N HA -0.021 4.707 4.740 -0.020 0.000 0.257 408 N C 0.460 175.942 175.510 -0.046 0.000 1.250 408 N CA -0.440 52.574 53.050 -0.061 0.000 0.946 408 N CB 0.634 39.092 38.487 -0.048 0.000 1.175 408 N HN 0.470 nan 8.380 nan 0.000 0.477 409 E N 0.012 120.196 120.200 -0.027 0.000 2.085 409 E HA -0.232 4.106 4.350 -0.020 0.000 0.194 409 E C 1.350 177.945 176.600 -0.008 0.000 0.994 409 E CA 1.449 57.840 56.400 -0.015 0.000 0.801 409 E CB -0.121 29.573 29.700 -0.011 0.000 0.743 409 E HN 0.700 nan 8.360 nan 0.000 0.453 410 K N 0.755 121.152 120.400 -0.005 0.000 2.026 410 K HA -0.133 4.175 4.320 -0.020 0.000 0.208 410 K C 1.460 178.071 176.600 0.017 0.000 1.048 410 K CA 1.979 58.270 56.287 0.007 0.000 0.929 410 K CB -0.439 32.068 32.500 0.011 0.000 0.713 410 K HN 0.080 nan 8.250 nan 0.000 0.439 411 D N 0.721 121.124 120.400 0.004 0.000 2.097 411 D HA -0.164 4.464 4.640 -0.020 0.000 0.197 411 D C 1.596 177.913 176.300 0.028 0.000 0.984 411 D CA 1.202 55.214 54.000 0.020 0.000 0.826 411 D CB -0.476 40.243 40.800 -0.136 0.000 0.973 411 D HN 0.399 nan 8.370 nan 0.000 0.460 412 D N 0.550 120.946 120.400 -0.007 0.000 2.182 412 D HA -0.183 4.445 4.640 -0.020 0.000 0.201 412 D C 1.410 177.731 176.300 0.034 0.000 0.986 412 D CA 0.924 54.932 54.000 0.013 0.000 0.847 412 D CB 0.127 40.923 40.800 -0.007 0.000 0.942 412 D HN 0.119 nan 8.370 nan 0.000 0.467 413 D N -0.066 120.349 120.400 0.026 0.000 2.183 413 D HA -0.149 4.479 4.640 -0.020 0.000 0.203 413 D C 2.136 178.457 176.300 0.035 0.000 0.969 413 D CA 0.745 54.761 54.000 0.026 0.000 0.842 413 D CB -0.052 40.757 40.800 0.015 0.000 0.957 413 D HN 0.197 nan 8.370 nan 0.000 0.484 414 Q N -0.074 119.751 119.800 0.042 0.000 2.124 414 Q HA -0.136 4.192 4.340 -0.020 0.000 0.202 414 Q C 1.924 177.958 176.000 0.056 0.000 0.977 414 Q CA 1.178 57.002 55.803 0.036 0.000 0.850 414 Q CB 0.112 28.877 28.738 0.044 0.000 0.901 414 Q HN 0.230 nan 8.270 nan 0.000 0.429 415 V N 1.189 121.173 119.914 0.117 0.000 2.270 415 V HA -0.262 3.845 4.120 -0.020 0.000 0.245 415 V C 2.493 178.702 176.094 0.191 0.000 1.043 415 V CA 1.794 64.227 62.300 0.222 0.000 1.014 415 V CB -0.649 31.299 31.823 0.208 0.000 0.645 415 V HN 0.415 nan 8.190 nan 0.000 0.447 416 Q N 0.014 119.878 119.800 0.106 0.000 2.112 416 Q HA -0.276 4.052 4.340 -0.020 0.000 0.206 416 Q C 2.269 178.308 176.000 0.065 0.000 0.987 416 Q CA 1.828 57.677 55.803 0.076 0.000 0.858 416 Q CB -0.430 28.334 28.738 0.044 0.000 0.905 416 Q HN 0.509 nan 8.270 nan 0.000 0.420 417 K N 0.355 120.780 120.400 0.042 0.000 2.026 417 K HA -0.053 4.255 4.320 -0.020 0.000 0.208 417 K C 1.933 178.534 176.600 0.001 0.000 1.048 417 K CA 1.369 57.664 56.287 0.014 0.000 0.929 417 K CB -0.493 32.003 32.500 -0.007 0.000 0.713 417 K HN 0.230 nan 8.250 nan 0.000 0.439 418 A N 0.250 123.057 122.820 -0.021 0.000 1.968 418 A HA -0.062 4.246 4.320 -0.020 0.000 0.217 418 A C 2.059 179.667 177.584 0.041 0.000 1.169 418 A CA 1.090 53.052 52.037 -0.125 0.000 0.638 418 A CB -0.526 18.190 19.000 -0.474 0.000 0.812 418 A HN 0.209 nan 8.150 nan 0.000 0.446 419 L N -1.008 120.337 121.223 0.204 0.000 2.201 419 L HA -0.122 4.205 4.340 -0.020 0.000 0.212 419 L C 2.870 179.805 176.870 0.108 0.000 1.105 419 L CA 0.819 55.793 54.840 0.223 0.000 0.775 419 L CB -0.278 41.893 42.059 0.187 0.000 0.913 419 L HN 0.452 nan 8.230 nan 0.000 0.440 420 A N -0.981 121.880 122.820 0.068 0.000 2.021 420 A HA -0.042 4.266 4.320 -0.020 0.000 0.216 420 A C 1.857 179.458 177.584 0.028 0.000 1.163 420 A CA 0.604 52.665 52.037 0.040 0.000 0.676 420 A CB -0.225 18.792 19.000 0.028 0.000 0.818 420 A HN 0.336 nan 8.150 nan 0.000 0.453 421 S N 1.875 117.586 115.700 0.019 0.000 3.188 421 S HA 0.164 4.622 4.470 -0.020 0.000 0.257 421 S C 0.699 175.311 174.600 0.020 0.000 1.163 421 S CA 0.087 58.291 58.200 0.006 0.000 1.259 421 S CB -1.088 62.101 63.200 -0.018 0.000 0.995 421 S HN 0.708 nan 8.310 nan 0.000 0.474 426 Q N 2.447 122.221 119.800 -0.043 0.000 2.289 426 Q HA 0.376 4.703 4.340 -0.020 0.000 0.273 426 Q C 0.013 175.958 176.000 -0.092 0.000 1.029 426 Q CA -0.131 55.641 55.803 -0.051 0.000 0.896 426 Q CB 0.402 29.119 28.738 -0.035 0.000 1.182 426 Q HN 0.712 nan 8.270 nan 0.000 0.385 427 L N 3.660 124.810 121.223 -0.121 0.000 2.515 427 L HA 0.363 4.690 4.340 -0.020 0.000 0.223 427 L C 0.551 177.337 176.870 -0.139 0.000 1.079 427 L CA 0.108 54.837 54.840 -0.186 0.000 0.857 427 L CB 0.404 42.260 42.059 -0.338 0.000 1.050 427 L HN 0.695 nan 8.230 nan 0.000 0.476 428 M N -0.266 119.280 119.600 -0.090 0.000 2.373 428 M HA 0.235 4.703 4.480 -0.020 0.000 0.290 428 M C -1.934 174.355 176.300 -0.019 0.000 1.143 428 M CA -0.321 54.944 55.300 -0.058 0.000 0.949 428 M CB 2.444 34.997 32.600 -0.078 0.000 1.756 428 M HN -0.056 nan 8.290 nan 0.000 0.494 429 N N 3.182 121.879 118.700 -0.005 0.000 2.707 429 N HA 0.418 5.146 4.740 -0.020 0.000 0.249 429 N C -1.641 173.879 175.510 0.018 0.000 1.299 429 N CA -0.401 52.655 53.050 0.010 0.000 0.769 429 N CB 1.062 39.550 38.487 0.003 0.000 1.236 429 N HN 0.680 nan 8.380 nan 0.000 0.524 430 R N 1.540 122.063 120.500 0.038 0.000 2.795 430 R HA 0.288 4.616 4.340 -0.020 0.000 0.275 430 R C -0.802 175.525 176.300 0.045 0.000 0.981 430 R CA -0.226 55.897 56.100 0.038 0.000 0.917 430 R CB 0.943 31.272 30.300 0.048 0.000 1.202 430 R HN 0.369 nan 8.270 nan 0.000 0.469 431 D N 1.483 121.896 120.400 0.022 0.000 2.882 431 D HA -0.221 4.407 4.640 -0.020 0.000 0.229 431 D C -0.926 175.382 176.300 0.012 0.000 1.167 431 D CA 1.678 55.684 54.000 0.009 0.000 0.759 431 D CB -1.062 39.741 40.800 0.005 0.000 1.088 431 D HN 0.830 nan 8.370 nan 0.000 0.425 432 N N -1.106 117.602 118.700 0.013 0.000 2.708 432 N HA -0.202 4.526 4.740 -0.020 0.000 0.255 432 N C -1.309 174.218 175.510 0.027 0.000 1.046 432 N CA 1.036 54.091 53.050 0.009 0.000 0.715 432 N CB -0.497 37.981 38.487 -0.014 0.000 0.895 432 N HN 0.539 nan 8.380 nan 0.000 0.545 433 I N 0.282 120.883 120.570 0.052 0.000 2.531 433 I HA 0.139 4.296 4.170 -0.020 0.000 0.283 433 I C -0.107 176.051 176.117 0.069 0.000 1.083 433 I CA -0.548 60.801 61.300 0.082 0.000 1.071 433 I CB 1.692 39.777 38.000 0.142 0.000 1.210 433 I HN 0.144 nan 8.210 nan 0.000 0.450 434 E N 7.466 127.697 120.200 0.052 0.000 2.167 434 E HA 0.509 4.847 4.350 -0.020 0.000 0.284 434 E C -1.131 175.493 176.600 0.041 0.000 1.016 434 E CA -0.478 55.943 56.400 0.036 0.000 0.817 434 E CB 1.140 30.855 29.700 0.025 0.000 1.080 434 E HN 0.517 nan 8.360 nan 0.000 0.397 435 I N 4.804 125.385 120.570 0.018 0.000 2.339 435 I HA 0.203 4.360 4.170 -0.020 0.000 0.290 435 I C 0.520 176.640 176.117 0.004 0.000 0.994 435 I CA -0.576 60.735 61.300 0.018 0.000 1.191 435 I CB 1.694 39.682 38.000 -0.020 0.000 1.343 435 I HN 0.588 nan 8.210 nan 0.000 0.458 436 T N 1.893 116.468 114.554 0.034 0.000 2.910 436 T HA 0.325 4.663 4.350 -0.020 0.000 0.279 436 T C 1.144 175.875 174.700 0.052 0.000 0.989 436 T CA -0.756 61.357 62.100 0.021 0.000 0.968 436 T CB 1.732 70.619 68.868 0.032 0.000 1.135 436 T HN 0.202 nan 8.240 nan 0.000 0.562 437 V N 0.682 120.611 119.914 0.026 0.000 2.490 437 V HA -0.106 4.002 4.120 -0.020 0.000 0.250 437 V C 2.983 179.157 176.094 0.134 0.000 1.061 437 V CA 1.934 64.278 62.300 0.074 0.000 1.064 437 V CB -1.086 30.750 31.823 0.022 0.000 0.670 437 V HN 0.866 nan 8.190 nan 0.000 0.461 438 R N 0.250 120.806 120.500 0.093 0.000 2.097 438 R HA -0.212 4.116 4.340 -0.020 0.000 0.236 438 R C 2.155 178.523 176.300 0.115 0.000 1.135 438 R CA 2.354 58.511 56.100 0.095 0.000 0.934 438 R CB -0.433 29.913 30.300 0.077 0.000 0.846 438 R HN 0.529 nan 8.270 nan 0.000 0.431 439 D N -0.232 120.239 120.400 0.119 0.000 2.097 439 D HA -0.201 4.426 4.640 -0.020 0.000 0.195 439 D C 1.708 178.077 176.300 0.116 0.000 0.989 439 D CA 1.157 55.229 54.000 0.119 0.000 0.827 439 D CB -0.388 40.478 40.800 0.111 0.000 0.966 439 D HN 0.202 nan 8.370 nan 0.000 0.456 440 F N 1.862 121.798 119.950 -0.023 0.000 2.161 440 F HA -0.168 4.357 4.527 -0.003 0.000 0.300 440 F C 2.069 177.853 175.800 -0.027 0.000 1.089 440 F CA 1.368 59.337 58.000 -0.051 0.000 1.282 440 F CB 0.057 39.017 39.000 -0.065 0.000 1.010 440 F HN -0.186 nan 8.300 nan 0.000 0.485 441 K N -0.609 119.858 120.400 0.112 0.000 2.439 441 K HA -0.090 4.218 4.320 -0.020 0.000 0.197 441 K C 1.864 178.456 176.600 -0.014 0.000 1.041 441 K CA 1.335 57.643 56.287 0.035 0.000 0.970 441 K CB -0.325 32.227 32.500 0.088 0.000 0.773 441 K HN 0.425 nan 8.250 nan 0.000 0.479 442 T N -1.188 113.363 114.554 -0.006 0.000 3.035 442 T HA -0.014 4.324 4.350 -0.020 0.000 0.268 442 T C 1.654 176.317 174.700 -0.061 0.000 1.109 442 T CA 0.584 62.694 62.100 0.016 0.000 1.119 442 T CB -0.115 68.796 68.868 0.072 0.000 0.900 442 T HN 0.094 nan 8.240 nan 0.000 0.503 443 L N 0.792 121.911 121.223 -0.174 0.000 2.395 443 L HA 0.345 4.673 4.340 -0.020 0.000 0.218 443 L C 1.931 178.690 176.870 -0.185 0.000 1.130 443 L CA -0.117 54.578 54.840 -0.242 0.000 0.826 443 L CB -0.699 41.085 42.059 -0.459 0.000 0.941 443 L HN 0.328 nan 8.230 nan 0.000 0.451 444 A N 0.706 123.438 122.820 -0.146 0.000 2.547 444 A HA 0.159 4.467 4.320 -0.020 0.000 0.233 444 A C -2.098 175.459 177.584 -0.045 0.000 1.067 444 A CA -0.841 51.147 52.037 -0.082 0.000 0.763 444 A CB -0.663 18.316 19.000 -0.035 0.000 1.007 444 A HN -0.020 nan 8.150 nan 0.000 0.506 445 P HA 0.122 nan 4.420 nan 0.000 0.264 445 P C 0.053 177.325 177.300 -0.047 0.000 1.183 445 P CA 0.355 63.452 63.100 -0.004 0.000 0.763 445 P CB 0.220 31.923 31.700 0.004 0.000 0.807 446 R N -0.705 119.758 120.500 -0.060 0.000 3.953 446 R HA -0.212 4.116 4.340 -0.020 0.000 0.340 446 R C 0.096 176.210 176.300 -0.309 0.000 1.195 446 R CA 0.740 56.575 56.100 -0.442 0.000 0.929 446 R CB -1.640 28.298 30.300 -0.604 0.000 1.402 446 R HN 0.561 nan 8.270 nan 0.000 0.540 447 R N 0.159 120.637 120.500 -0.038 0.000 2.540 447 R HA 0.176 4.504 4.340 -0.020 0.000 0.287 447 R C -0.205 176.225 176.300 0.218 0.000 0.980 447 R CA -0.796 55.348 56.100 0.073 0.000 0.966 447 R CB 0.770 31.107 30.300 0.062 0.000 1.106 447 R HN 0.062 nan 8.270 nan 0.000 0.480 448 W N 4.685 126.054 121.300 0.116 0.000 2.489 448 W HA 0.041 4.689 4.660 -0.019 0.000 0.327 448 W C -0.237 176.402 176.519 0.200 0.000 1.436 448 W CA 0.138 57.599 57.345 0.193 0.000 1.315 448 W CB 0.241 29.803 29.460 0.170 0.000 1.373 448 W HN 0.387 nan 8.180 nan 0.000 0.557 449 L N 7.704 128.770 121.223 -0.262 0.000 2.513 449 L HA -0.082 4.246 4.340 -0.020 0.000 0.272 449 L C 0.759 177.344 176.870 -0.474 0.000 1.187 449 L CA -0.050 54.600 54.840 -0.317 0.000 0.895 449 L CB -0.127 41.701 42.059 -0.385 0.000 1.147 449 L HN 0.580 nan 8.230 nan 0.000 0.483 450 N N 2.041 120.677 118.700 -0.106 0.000 2.463 450 N HA 0.037 4.765 4.740 -0.020 0.000 0.270 450 N C 0.456 176.070 175.510 0.173 0.000 1.205 450 N CA -0.595 52.520 53.050 0.108 0.000 0.974 450 N CB 0.567 39.236 38.487 0.304 0.000 1.197 450 N HN 0.398 nan 8.380 nan 0.000 0.504 451 D N -0.113 120.535 120.400 0.413 0.000 2.149 451 D HA -0.179 4.449 4.640 -0.020 0.000 0.194 451 D C 1.077 177.559 176.300 0.304 0.000 1.001 451 D CA 1.892 56.163 54.000 0.452 0.000 0.849 451 D CB -0.399 40.744 40.800 0.571 0.000 0.939 451 D HN 0.679 nan 8.370 nan 0.000 0.449 452 T N 1.431 116.144 114.554 0.265 0.000 2.746 452 T HA -0.100 4.237 4.350 -0.020 0.000 0.267 452 T C 2.034 176.839 174.700 0.175 0.000 1.039 452 T CA 0.458 62.686 62.100 0.213 0.000 1.142 452 T CB 0.037 69.011 68.868 0.178 0.000 0.866 452 T HN 0.101 nan 8.240 nan 0.000 0.444 453 I N 1.114 121.751 120.570 0.111 0.000 2.252 453 I HA -0.078 4.080 4.170 -0.020 0.000 0.245 453 I C 2.331 178.503 176.117 0.091 0.000 1.102 453 I CA 0.879 62.225 61.300 0.078 0.000 1.385 453 I CB -1.152 36.825 38.000 -0.040 0.000 1.064 453 I HN 0.217 nan 8.210 nan 0.000 0.414 454 I N 0.999 121.548 120.570 -0.034 0.000 2.163 454 I HA -0.292 3.866 4.170 -0.020 0.000 0.243 454 I C 2.607 178.764 176.117 0.067 0.000 1.085 454 I CA 1.494 62.729 61.300 -0.109 0.000 1.347 454 I CB -1.110 36.630 38.000 -0.434 0.000 1.044 454 I HN 0.378 nan 8.210 nan 0.000 0.408 455 E N 0.805 121.092 120.200 0.145 0.000 2.058 455 E HA -0.299 4.038 4.350 -0.020 0.000 0.194 455 E C 2.385 179.073 176.600 0.147 0.000 0.997 455 E CA 1.420 57.927 56.400 0.179 0.000 0.801 455 E CB -0.406 29.432 29.700 0.230 0.000 0.746 455 E HN 0.310 nan 8.360 nan 0.000 0.450 456 F N 0.434 120.427 119.950 0.072 0.000 2.063 456 F HA -0.260 4.256 4.527 -0.019 0.000 0.298 456 F C 1.928 177.763 175.800 0.059 0.000 1.109 456 F CA 1.954 59.987 58.000 0.056 0.000 1.212 456 F CB -0.579 38.449 39.000 0.047 0.000 0.973 456 F HN 0.154 nan 8.300 nan 0.000 0.480 457 F N 0.374 120.263 119.950 -0.102 0.000 2.146 457 F HA -0.199 4.313 4.527 -0.024 0.000 0.298 457 F C 2.227 177.929 175.800 -0.163 0.000 1.096 457 F CA 1.461 59.355 58.000 -0.177 0.000 1.275 457 F CB -0.446 38.510 39.000 -0.073 0.000 1.008 457 F HN -0.075 nan 8.300 nan 0.000 0.480 458 M N 0.037 119.561 119.600 -0.126 0.000 2.073 458 M HA -0.252 4.216 4.480 -0.020 0.000 0.258 458 M C 2.226 178.379 176.300 -0.246 0.000 1.070 458 M CA 1.727 56.929 55.300 -0.163 0.000 1.103 458 M CB -1.409 31.189 32.600 -0.004 0.000 1.321 458 M HN 0.028 nan 8.290 nan 0.000 0.405 459 K N -0.206 120.061 120.400 -0.221 0.000 2.097 459 K HA -0.184 4.123 4.320 -0.020 0.000 0.206 459 K C 1.945 178.341 176.600 -0.341 0.000 1.049 459 K CA 1.251 57.398 56.287 -0.232 0.000 0.933 459 K CB -0.734 31.674 32.500 -0.152 0.000 0.717 459 K HN 0.322 nan 8.250 nan 0.000 0.442 460 Y N 0.352 120.260 120.300 -0.653 0.000 2.181 460 Y HA -0.182 4.356 4.550 -0.020 0.000 0.288 460 Y C 1.592 177.162 175.900 -0.551 0.000 1.146 460 Y CA 1.553 59.250 58.100 -0.671 0.000 1.164 460 Y CB -0.076 37.832 38.460 -0.919 0.000 0.982 460 Y HN -0.016 nan 8.280 nan 0.000 0.515 461 I N 0.755 120.897 120.570 -0.713 0.000 2.226 461 I HA -0.277 3.881 4.170 -0.020 0.000 0.245 461 I C 2.404 178.257 176.117 -0.441 0.000 1.100 461 I CA 1.715 62.639 61.300 -0.626 0.000 1.374 461 I CB -1.306 36.355 38.000 -0.567 0.000 1.057 461 I HN 0.413 nan 8.210 nan 0.000 0.413 462 E N 1.103 121.095 120.200 -0.347 0.000 2.038 462 E HA -0.240 4.097 4.350 -0.020 0.000 0.195 462 E C 2.150 178.600 176.600 -0.250 0.000 1.000 462 E CA 1.457 57.713 56.400 -0.241 0.000 0.803 462 E CB 0.079 29.661 29.700 -0.195 0.000 0.750 462 E HN 0.363 nan 8.360 nan 0.000 0.448 463 K N -0.195 120.024 120.400 -0.301 0.000 2.283 463 K HA -0.061 4.247 4.320 -0.020 0.000 0.202 463 K C 1.782 178.200 176.600 -0.303 0.000 1.048 463 K CA 1.249 57.376 56.287 -0.268 0.000 0.948 463 K CB 0.100 32.454 32.500 -0.243 0.000 0.742 463 K HN 0.102 nan 8.250 nan 0.000 0.458 464 S N -0.366 115.070 115.700 -0.441 0.000 2.575 464 S HA 0.101 4.559 4.470 -0.020 0.000 0.237 464 S C -0.049 174.385 174.600 -0.276 0.000 0.975 464 S CA -0.640 57.312 58.200 -0.414 0.000 0.960 464 S CB 0.526 63.300 63.200 -0.710 0.000 0.822 464 S HN -0.094 nan 8.310 nan 0.000 0.472 465 T N 4.437 118.859 114.554 -0.219 0.000 3.031 465 T HA 0.447 4.785 4.350 -0.020 0.000 0.305 465 T C -3.167 171.477 174.700 -0.094 0.000 0.985 465 T CA -1.179 60.839 62.100 -0.137 0.000 1.008 465 T CB 2.028 70.827 68.868 -0.114 0.000 1.005 465 T HN 0.082 nan 8.240 nan 0.000 0.444 466 P HA 0.120 nan 4.420 nan 0.000 0.268 466 P C -0.096 177.182 177.300 -0.036 0.000 1.205 466 P CA -0.070 62.999 63.100 -0.052 0.000 0.771 466 P CB 0.356 32.031 31.700 -0.041 0.000 0.858 467 N N -0.633 118.046 118.700 -0.036 0.000 2.725 467 N HA -0.115 4.612 4.740 -0.020 0.000 0.251 467 N C -0.704 174.790 175.510 -0.026 0.000 1.031 467 N CA 1.159 54.193 53.050 -0.027 0.000 0.720 467 N CB -1.893 36.583 38.487 -0.018 0.000 0.930 467 N HN 0.482 nan 8.380 nan 0.000 0.543 468 T N -0.174 114.359 114.554 -0.036 0.000 2.916 468 T HA 0.553 4.891 4.350 -0.020 0.000 0.298 468 T C -0.068 174.590 174.700 -0.070 0.000 1.031 468 T CA -0.458 61.630 62.100 -0.020 0.000 0.993 468 T CB 2.914 71.811 68.868 0.049 0.000 1.045 468 T HN -0.072 nan 8.240 nan 0.000 0.454 469 V N 2.068 121.916 119.914 -0.110 0.000 2.680 469 V HA 0.880 4.988 4.120 -0.020 0.000 0.309 469 V C -0.503 175.450 176.094 -0.235 0.000 1.052 469 V CA -0.770 61.370 62.300 -0.268 0.000 0.908 469 V CB 1.812 33.354 31.823 -0.467 0.000 1.001 469 V HN 1.086 nan 8.190 nan 0.000 0.431 470 A N 4.708 127.367 122.820 -0.269 0.000 2.651 470 A HA 0.735 5.042 4.320 -0.020 0.000 0.290 470 A C -0.802 176.727 177.584 -0.090 0.000 1.185 470 A CA -0.410 51.566 52.037 -0.103 0.000 0.746 470 A CB 0.281 19.262 19.000 -0.032 0.000 1.213 470 A HN 0.597 nan 8.150 nan 0.000 0.429 471 F N 1.833 121.808 119.950 0.042 0.000 2.444 471 F HA 0.244 4.758 4.527 -0.021 0.000 0.331 471 F C 1.407 177.335 175.800 0.213 0.000 1.167 471 F CA -0.030 58.035 58.000 0.108 0.000 1.262 471 F CB 0.942 39.886 39.000 -0.093 0.000 1.196 471 F HN 0.774 nan 8.300 nan 0.000 0.583 472 N N -0.586 118.464 118.700 0.584 0.000 2.347 472 N HA 0.035 4.762 4.740 -0.020 0.000 0.253 472 N C 0.687 176.519 175.510 0.535 0.000 1.274 472 N CA 0.032 53.380 53.050 0.497 0.000 0.941 472 N CB 0.247 39.046 38.487 0.519 0.000 1.200 472 N HN 0.559 nan 8.380 nan 0.000 0.514 473 S N -1.231 114.756 115.700 0.478 0.000 2.442 473 S HA -0.120 4.338 4.470 -0.020 0.000 0.236 473 S C 1.218 175.974 174.600 0.260 0.000 1.007 473 S CA 0.564 59.003 58.200 0.398 0.000 0.965 473 S CB -0.854 62.632 63.200 0.477 0.000 0.773 473 S HN 0.509 nan 8.310 nan 0.000 0.504 474 F N 0.741 120.907 119.950 0.359 0.000 2.558 474 F HA 0.252 4.767 4.527 -0.021 0.000 0.298 474 F C 1.775 177.593 175.800 0.030 0.000 1.119 474 F CA -0.326 57.832 58.000 0.263 0.000 1.451 474 F CB -0.601 38.617 39.000 0.364 0.000 1.091 474 F HN 0.232 nan 8.300 nan 0.000 0.563 475 F N 0.089 119.990 119.950 -0.082 0.000 2.046 475 F HA -0.329 4.186 4.527 -0.020 0.000 0.297 475 F C 2.517 178.000 175.800 -0.528 0.000 1.123 475 F CA 1.846 59.364 58.000 -0.803 0.000 1.199 475 F CB -1.008 37.583 39.000 -0.683 0.000 0.972 475 F HN 0.037 nan 8.300 nan 0.000 0.474 476 Y N 1.214 121.360 120.300 -0.257 0.000 2.181 476 Y HA -0.204 4.333 4.550 -0.021 0.000 0.288 476 Y C 2.515 178.255 175.900 -0.265 0.000 1.146 476 Y CA 2.323 60.268 58.100 -0.259 0.000 1.164 476 Y CB -0.937 37.541 38.460 0.029 0.000 0.982 476 Y HN 0.143 nan 8.280 nan 0.000 0.515 477 T N 0.646 115.073 114.554 -0.212 0.000 2.684 477 T HA -0.212 4.126 4.350 -0.020 0.000 0.267 477 T C 1.706 176.214 174.700 -0.320 0.000 1.036 477 T CA 1.641 63.615 62.100 -0.211 0.000 1.148 477 T CB -0.357 68.462 68.868 -0.082 0.000 0.863 477 T HN 0.445 nan 8.240 nan 0.000 0.436 478 N N 1.092 119.577 118.700 -0.357 0.000 2.084 478 N HA -0.053 4.675 4.740 -0.020 0.000 0.190 478 N C 1.910 177.122 175.510 -0.497 0.000 1.030 478 N CA 0.856 53.686 53.050 -0.366 0.000 0.849 478 N CB -0.468 37.797 38.487 -0.370 0.000 1.012 478 N HN 0.182 nan 8.380 nan 0.000 0.423 479 L N 1.379 122.139 121.223 -0.771 0.000 1.990 479 L HA -0.170 4.157 4.340 -0.020 0.000 0.213 479 L C 2.541 179.085 176.870 -0.543 0.000 1.072 479 L CA 1.728 56.135 54.840 -0.722 0.000 0.755 479 L CB -1.276 40.185 42.059 -0.997 0.000 0.889 479 L HN 0.032 nan 8.230 nan 0.000 0.432 480 S N -0.904 114.359 115.700 -0.727 0.000 2.359 480 S HA -0.249 4.209 4.470 -0.020 0.000 0.222 480 S C 1.887 176.328 174.600 -0.264 0.000 1.038 480 S CA 1.907 59.802 58.200 -0.509 0.000 1.051 480 S CB -0.337 62.534 63.200 -0.548 0.000 0.944 480 S HN 0.675 nan 8.310 nan 0.000 0.433 481 E N -0.246 119.809 120.200 -0.242 0.000 2.112 481 E HA 0.019 4.357 4.350 -0.020 0.000 0.190 481 E C 2.093 178.621 176.600 -0.120 0.000 0.979 481 E CA 0.672 56.986 56.400 -0.142 0.000 0.814 481 E CB 0.034 29.668 29.700 -0.109 0.000 0.762 481 E HN 0.454 nan 8.360 nan 0.000 0.460 482 R N -0.101 120.306 120.500 -0.155 0.000 2.437 482 R HA 0.218 4.546 4.340 -0.020 0.000 0.257 482 R C 0.510 176.741 176.300 -0.114 0.000 0.927 482 R CA 0.289 56.317 56.100 -0.119 0.000 1.078 482 R CB 1.415 31.645 30.300 -0.115 0.000 1.161 482 R HN 0.109 nan 8.270 nan 0.000 0.529 483 G N 1.017 109.732 108.800 -0.141 0.000 2.855 483 G HA2 -0.404 3.543 3.960 -0.020 0.000 0.352 483 G HA3 -0.404 3.543 3.960 -0.020 0.000 0.352 483 G C 0.192 175.051 174.900 -0.069 0.000 1.415 483 G CA 0.094 45.148 45.100 -0.078 0.000 0.871 483 G HN 0.245 nan 8.290 nan 0.000 0.543 484 Y N 0.504 120.764 120.300 -0.068 0.000 2.132 484 Y HA -0.266 4.271 4.550 -0.020 0.000 0.280 484 Y C 3.024 178.915 175.900 -0.014 0.000 1.193 484 Y CA 3.188 61.279 58.100 -0.014 0.000 1.157 484 Y CB -0.096 38.373 38.460 0.016 0.000 0.966 484 Y HN 0.514 nan 8.280 nan 0.000 0.511 485 Q N -0.379 119.344 119.800 -0.128 0.000 2.170 485 Q HA -0.093 4.235 4.340 -0.020 0.000 0.203 485 Q C 2.486 178.374 176.000 -0.185 0.000 0.976 485 Q CA 1.379 57.087 55.803 -0.158 0.000 0.858 485 Q CB -1.141 27.585 28.738 -0.021 0.000 0.907 485 Q HN 0.638 nan 8.270 nan 0.000 0.433 486 G N 0.414 109.105 108.800 -0.182 0.000 2.679 486 G HA2 0.034 3.982 3.960 -0.020 0.000 0.212 486 G HA3 0.034 3.982 3.960 -0.020 0.000 0.212 486 G C 1.081 175.850 174.900 -0.218 0.000 1.137 486 G CA 0.944 45.947 45.100 -0.162 0.000 0.787 486 G HN 0.338 nan 8.290 nan 0.000 0.534 487 V N -2.124 117.583 119.914 -0.344 0.000 3.261 487 V HA 0.314 4.422 4.120 -0.020 0.000 0.330 487 V C 1.800 177.810 176.094 -0.141 0.000 1.461 487 V CA 0.304 62.357 62.300 -0.412 0.000 1.127 487 V CB -0.072 31.196 31.823 -0.925 0.000 1.044 487 V HN 0.361 nan 8.190 nan 0.000 0.499 488 R N 1.098 121.421 120.500 -0.295 0.000 2.148 488 R HA 0.087 4.415 4.340 -0.020 0.000 0.227 488 R C 1.825 178.149 176.300 0.040 0.000 1.103 488 R CA 1.390 57.259 56.100 -0.385 0.000 0.983 488 R CB -0.326 29.734 30.300 -0.399 0.000 0.874 488 R HN 0.475 nan 8.270 nan 0.000 0.451 489 R N -0.697 119.899 120.500 0.160 0.000 2.290 489 R HA 0.036 4.363 4.340 -0.020 0.000 0.197 489 R C 1.155 177.615 176.300 0.267 0.000 0.913 489 R CA 0.287 56.495 56.100 0.180 0.000 1.040 489 R CB -0.042 30.322 30.300 0.107 0.000 0.992 489 R HN 0.222 nan 8.270 nan 0.000 0.500 490 W N 1.452 122.812 121.300 0.099 0.000 2.321 490 W HA -0.177 4.471 4.660 -0.020 0.000 0.306 490 W C 2.234 178.937 176.519 0.308 0.000 1.217 490 W CA 1.171 58.606 57.345 0.149 0.000 1.257 490 W CB -0.438 29.021 29.460 -0.002 0.000 1.145 490 W HN 0.028 nan 8.180 nan 0.000 0.509 491 M N 0.609 120.551 119.600 0.570 0.000 2.099 491 M HA -0.121 4.346 4.480 -0.020 0.000 0.262 491 M C 1.893 178.359 176.300 0.277 0.000 1.067 491 M CA 1.811 57.402 55.300 0.485 0.000 1.124 491 M CB -0.559 32.313 32.600 0.454 0.000 1.353 491 M HN -0.270 nan 8.290 nan 0.000 0.410 492 K N -0.297 120.233 120.400 0.218 0.000 2.147 492 K HA -0.033 4.275 4.320 -0.020 0.000 0.205 492 K C 1.871 178.529 176.600 0.097 0.000 1.049 492 K CA 1.237 57.604 56.287 0.132 0.000 0.936 492 K CB -0.158 32.407 32.500 0.108 0.000 0.722 492 K HN 0.359 nan 8.250 nan 0.000 0.446 493 R N 0.237 120.797 120.500 0.101 0.000 2.189 493 R HA -0.032 4.296 4.340 -0.020 0.000 0.223 493 R C 1.130 177.460 176.300 0.050 0.000 1.092 493 R CA 0.751 56.878 56.100 0.045 0.000 0.989 493 R CB -0.023 30.265 30.300 -0.020 0.000 0.876 493 R HN 0.019 nan 8.270 nan 0.000 0.457 494 K N 0.843 121.301 120.400 0.097 0.000 2.487 494 K HA 0.021 4.329 4.320 -0.020 0.000 0.192 494 K C 0.217 176.835 176.600 0.029 0.000 1.027 494 K CA 0.137 56.459 56.287 0.058 0.000 1.054 494 K CB 0.285 32.825 32.500 0.067 0.000 0.824 494 K HN -0.002 nan 8.250 nan 0.000 0.510 495 K N 0.550 120.973 120.400 0.038 0.000 3.117 495 K HA -0.161 4.147 4.320 -0.020 0.000 0.269 495 K C 0.128 176.741 176.600 0.023 0.000 1.098 495 K CA 0.898 57.200 56.287 0.024 0.000 0.785 495 K CB -2.329 30.175 32.500 0.007 0.000 1.242 495 K HN 0.401 nan 8.250 nan 0.000 0.491 496 T N -1.128 113.450 114.554 0.039 0.000 2.762 496 T HA 0.484 4.822 4.350 -0.020 0.000 0.301 496 T C -1.507 173.226 174.700 0.056 0.000 1.299 496 T CA -0.680 61.441 62.100 0.034 0.000 1.005 496 T CB 1.595 70.472 68.868 0.016 0.000 1.377 496 T HN 0.196 nan 8.240 nan 0.000 0.504 497 Q N 1.165 120.993 119.800 0.046 0.000 2.377 497 Q HA 0.498 4.826 4.340 -0.020 0.000 0.271 497 Q C 0.936 176.966 176.000 0.050 0.000 1.077 497 Q CA -0.679 55.156 55.803 0.052 0.000 0.820 497 Q CB 2.670 31.430 28.738 0.036 0.000 1.347 497 Q HN 0.696 nan 8.270 nan 0.000 0.444 498 I N 1.848 122.451 120.570 0.056 0.000 2.361 498 I HA -0.256 3.902 4.170 -0.020 0.000 0.251 498 I C 1.633 177.773 176.117 0.039 0.000 1.133 498 I CA 1.683 63.016 61.300 0.055 0.000 1.413 498 I CB 0.135 38.156 38.000 0.036 0.000 1.073 498 I HN 0.803 nan 8.210 nan 0.000 0.424 499 D N 0.399 120.815 120.400 0.027 0.000 2.350 499 D HA -0.195 4.433 4.640 -0.020 0.000 0.216 499 D C 1.185 177.499 176.300 0.024 0.000 0.968 499 D CA 0.694 54.709 54.000 0.026 0.000 0.894 499 D CB -0.232 40.578 40.800 0.017 0.000 0.909 499 D HN 0.323 nan 8.370 nan 0.000 0.520 500 K N 0.272 120.685 120.400 0.021 0.000 2.387 500 K HA 0.280 4.588 4.320 -0.020 0.000 0.198 500 K C 0.600 177.205 176.600 0.008 0.000 1.022 500 K CA -0.171 56.123 56.287 0.013 0.000 1.128 500 K CB 0.868 33.374 32.500 0.011 0.000 0.853 500 K HN 0.288 nan 8.250 nan 0.000 0.523 501 L N 0.587 121.818 121.223 0.014 0.000 2.344 501 L HA 0.256 4.584 4.340 -0.020 0.000 0.272 501 L C 0.828 177.699 176.870 0.001 0.000 1.035 501 L CA -0.624 54.219 54.840 0.004 0.000 0.807 501 L CB 1.189 43.250 42.059 0.004 0.000 1.237 501 L HN -0.148 nan 8.230 nan 0.000 0.442 502 D N 0.451 120.843 120.400 -0.013 0.000 2.269 502 D HA 0.102 4.730 4.640 -0.020 0.000 0.220 502 D C 0.095 176.366 176.300 -0.047 0.000 0.962 502 D CA 1.203 55.190 54.000 -0.022 0.000 0.884 502 D CB 0.508 41.299 40.800 -0.016 0.000 1.023 502 D HN 0.412 nan 8.370 nan 0.000 0.484 503 K N -0.119 120.238 120.400 -0.072 0.000 2.512 503 K HA 0.615 4.923 4.320 -0.020 0.000 0.263 503 K C -0.938 175.539 176.600 -0.205 0.000 0.966 503 K CA -0.613 55.562 56.287 -0.186 0.000 0.851 503 K CB 2.983 35.278 32.500 -0.343 0.000 1.395 503 K HN -0.176 nan 8.250 nan 0.000 0.440 504 I N 1.821 122.212 120.570 -0.299 0.000 2.466 504 I HA 0.396 4.554 4.170 -0.020 0.000 0.289 504 I C -1.142 174.741 176.117 -0.390 0.000 1.026 504 I CA -0.744 60.407 61.300 -0.249 0.000 1.078 504 I CB 1.150 39.111 38.000 -0.065 0.000 1.249 504 I HN 0.366 nan 8.210 nan 0.000 0.429 505 F N 2.928 122.831 119.950 -0.078 0.000 2.443 505 F HA 0.534 5.050 4.527 -0.018 0.000 0.335 505 F C 0.476 176.288 175.800 0.020 0.000 1.104 505 F CA -0.653 57.337 58.000 -0.016 0.000 1.013 505 F CB 2.220 41.206 39.000 -0.024 0.000 1.136 505 F HN 0.335 nan 8.300 nan 0.000 0.470 506 T N 1.690 116.391 114.554 0.244 0.000 2.963 506 T HA 0.425 4.763 4.350 -0.020 0.000 0.328 506 T C -3.060 171.788 174.700 0.247 0.000 1.048 506 T CA -2.453 59.811 62.100 0.273 0.000 1.033 506 T CB 1.256 70.321 68.868 0.328 0.000 1.010 506 T HN 0.182 nan 8.240 nan 0.000 0.469 507 P HA 0.437 nan 4.420 nan 0.000 0.271 507 P C -0.680 176.807 177.300 0.312 0.000 1.216 507 P CA -0.462 62.767 63.100 0.215 0.000 0.771 507 P CB 0.945 32.714 31.700 0.116 0.000 0.864 508 I N 2.888 123.631 120.570 0.290 0.000 2.418 508 I HA 0.265 4.423 4.170 -0.020 0.000 0.287 508 I C 0.615 176.889 176.117 0.261 0.000 1.008 508 I CA -0.465 60.956 61.300 0.201 0.000 1.104 508 I CB 1.571 39.540 38.000 -0.053 0.000 1.264 508 I HN 0.283 nan 8.210 nan 0.000 0.438 509 N N 7.705 126.473 118.700 0.113 0.000 2.558 509 N HA 0.338 5.065 4.740 -0.020 0.000 0.233 509 N C -0.948 174.499 175.510 -0.104 0.000 1.038 509 N CA -0.512 52.398 53.050 -0.234 0.000 0.934 509 N CB 0.663 38.804 38.487 -0.577 0.000 1.175 509 N HN 0.508 nan 8.380 nan 0.000 0.512 510 L N 3.802 124.994 121.223 -0.052 0.000 2.325 510 L HA 0.172 4.500 4.340 -0.020 0.000 0.284 510 L C 0.321 177.195 176.870 0.007 0.000 1.089 510 L CA -0.415 54.441 54.840 0.026 0.000 0.836 510 L CB 0.260 42.388 42.059 0.114 0.000 1.184 510 L HN 0.663 nan 8.230 nan 0.000 0.444 511 N N 3.247 121.934 118.700 -0.021 0.000 2.780 511 N HA -0.273 4.455 4.740 -0.020 0.000 0.247 511 N C 0.899 176.352 175.510 -0.096 0.000 1.076 511 N CA 1.257 54.282 53.050 -0.041 0.000 0.688 511 N CB -0.858 37.620 38.487 -0.015 0.000 0.957 511 N HN 0.827 nan 8.380 nan 0.000 0.551 512 Q N -3.438 116.280 119.800 -0.136 0.000 2.204 512 Q HA -0.398 3.930 4.340 -0.020 0.000 0.158 512 Q C 1.678 177.479 176.000 -0.331 0.000 0.604 512 Q CA 3.697 59.373 55.803 -0.212 0.000 1.414 512 Q CB -2.434 26.191 28.738 -0.189 0.000 1.448 512 Q HN 1.242 nan 8.270 nan 0.000 0.905 513 S N -2.433 113.120 115.700 -0.245 0.000 3.148 513 S HA 0.354 4.812 4.470 -0.020 0.000 0.246 513 S C 0.680 175.336 174.600 0.093 0.000 1.041 513 S CA 0.498 58.556 58.200 -0.237 0.000 0.813 513 S CB -0.097 62.984 63.200 -0.198 0.000 0.813 513 S HN 1.205 nan 8.310 nan 0.000 0.546 514 H N 1.221 120.284 119.070 -0.011 0.000 2.955 514 H HA 0.346 4.890 4.556 -0.020 0.000 0.290 514 H C -1.427 173.979 175.328 0.130 0.000 1.047 514 H CA -0.876 55.228 56.048 0.094 0.000 1.484 514 H CB -0.167 29.638 29.762 0.071 0.000 1.501 514 H HN 0.444 nan 8.280 nan 0.000 0.521 515 W N 4.873 126.195 121.300 0.037 0.000 2.335 515 W HA 0.578 5.227 4.660 -0.019 0.000 0.307 515 W C -0.294 176.029 176.519 -0.327 0.000 1.117 515 W CA -0.429 56.864 57.345 -0.086 0.000 1.228 515 W CB 1.006 30.452 29.460 -0.023 0.000 1.240 515 W HN 0.759 nan 8.180 nan 0.000 0.468 516 A N 2.888 125.710 122.820 0.003 0.000 2.483 516 A HA 0.886 5.194 4.320 -0.020 0.000 0.286 516 A C -2.152 175.398 177.584 -0.057 0.000 1.207 516 A CA -0.774 51.175 52.037 -0.148 0.000 0.764 516 A CB 1.698 20.516 19.000 -0.302 0.000 1.341 516 A HN 0.557 nan 8.150 nan 0.000 0.428 517 L N -0.160 120.957 121.223 -0.176 0.000 2.408 517 L HA 0.761 5.088 4.340 -0.020 0.000 0.268 517 L C 0.140 176.963 176.870 -0.078 0.000 0.986 517 L CA 0.061 54.869 54.840 -0.054 0.000 0.820 517 L CB 1.956 44.031 42.059 0.027 0.000 1.303 517 L HN 0.948 nan 8.230 nan 0.000 0.411 518 G N 5.152 113.980 108.800 0.047 0.000 2.379 518 G HA2 0.661 4.609 3.960 -0.020 0.000 0.327 518 G HA3 0.661 4.609 3.960 -0.020 0.000 0.327 518 G C -1.075 173.873 174.900 0.080 0.000 1.145 518 G CA -0.411 44.736 45.100 0.078 0.000 0.905 518 G HN 0.569 nan 8.290 nan 0.000 0.466 519 I N 2.487 123.074 120.570 0.028 0.000 2.439 519 I HA 0.304 4.462 4.170 -0.020 0.000 0.283 519 I C -0.579 175.491 176.117 -0.078 0.000 1.023 519 I CA -0.521 60.711 61.300 -0.114 0.000 1.100 519 I CB 2.049 39.993 38.000 -0.094 0.000 1.238 519 I HN 0.224 nan 8.210 nan 0.000 0.445 520 I N 5.082 125.584 120.570 -0.113 0.000 2.307 520 I HA 0.218 4.376 4.170 -0.020 0.000 0.289 520 I C -0.257 175.812 176.117 -0.080 0.000 1.021 520 I CA -0.179 61.130 61.300 0.015 0.000 1.224 520 I CB 1.009 39.083 38.000 0.123 0.000 1.376 520 I HN 0.506 nan 8.210 nan 0.000 0.470 521 D N 7.294 127.656 120.400 -0.062 0.000 2.443 521 D HA 0.241 4.869 4.640 -0.020 0.000 0.221 521 D C 0.933 177.153 176.300 -0.134 0.000 1.097 521 D CA -0.247 53.686 54.000 -0.112 0.000 0.865 521 D CB 1.281 42.008 40.800 -0.122 0.000 1.034 521 D HN 0.465 nan 8.370 nan 0.000 0.511 522 L N 2.834 124.037 121.223 -0.034 0.000 2.083 522 L HA -0.174 4.154 4.340 -0.020 0.000 0.209 522 L C 2.067 178.876 176.870 -0.102 0.000 1.083 522 L CA 0.891 55.739 54.840 0.014 0.000 0.752 522 L CB -0.129 41.990 42.059 0.101 0.000 0.899 522 L HN 0.154 nan 8.230 nan 0.000 0.433 523 K N 0.257 120.601 120.400 -0.094 0.000 2.031 523 K HA -0.105 4.203 4.320 -0.020 0.000 0.205 523 K C 2.039 178.559 176.600 -0.134 0.000 1.049 523 K CA 1.192 57.427 56.287 -0.087 0.000 0.939 523 K CB -0.146 32.321 32.500 -0.055 0.000 0.717 523 K HN -0.088 nan 8.250 nan 0.000 0.438 524 K N 0.718 121.021 120.400 -0.162 0.000 2.296 524 K HA 0.089 4.397 4.320 -0.020 0.000 0.200 524 K C -0.285 176.140 176.600 -0.291 0.000 1.048 524 K CA 0.437 56.623 56.287 -0.168 0.000 0.966 524 K CB 0.090 32.514 32.500 -0.126 0.000 0.754 524 K HN 0.134 nan 8.250 nan 0.000 0.466 525 K N 0.762 120.837 120.400 -0.542 0.000 3.181 525 K HA -0.141 4.167 4.320 -0.020 0.000 0.269 525 K C -0.753 175.330 176.600 -0.862 0.000 1.097 525 K CA 0.900 56.491 56.287 -1.160 0.000 0.783 525 K CB -2.363 29.737 32.500 -0.667 0.000 1.267 525 K HN 0.481 nan 8.250 nan 0.000 0.484 526 T N -2.293 111.927 114.554 -0.556 0.000 2.906 526 T HA 0.782 5.120 4.350 -0.020 0.000 0.295 526 T C -0.125 174.589 174.700 0.023 0.000 1.061 526 T CA -1.061 60.944 62.100 -0.157 0.000 1.000 526 T CB 2.139 70.957 68.868 -0.082 0.000 1.103 526 T HN 0.169 nan 8.240 nan 0.000 0.486 527 I N 1.649 122.300 120.570 0.136 0.000 2.410 527 I HA 0.579 4.737 4.170 -0.020 0.000 0.286 527 I C 0.490 176.663 176.117 0.095 0.000 1.009 527 I CA -0.925 60.465 61.300 0.150 0.000 1.111 527 I CB 1.709 39.837 38.000 0.214 0.000 1.262 527 I HN 0.973 nan 8.210 nan 0.000 0.443 528 G N 4.674 113.515 108.800 0.068 0.000 2.416 528 G HA2 0.471 4.418 3.960 -0.020 0.000 0.329 528 G HA3 0.471 4.418 3.960 -0.020 0.000 0.329 528 G C -1.863 173.079 174.900 0.071 0.000 1.173 528 G CA -0.384 44.753 45.100 0.061 0.000 0.929 528 G HN 0.474 nan 8.290 nan 0.000 0.475 529 Y N 2.562 122.816 120.300 -0.078 0.000 2.335 529 Y HA 0.549 5.087 4.550 -0.020 0.000 0.339 529 Y C -0.584 175.315 175.900 -0.001 0.000 0.987 529 Y CA -0.732 57.316 58.100 -0.086 0.000 1.140 529 Y CB 1.624 39.943 38.460 -0.235 0.000 1.173 529 Y HN 0.354 nan 8.280 nan 0.000 0.486 530 V N 6.088 125.689 119.914 -0.521 0.000 2.443 530 V HA 0.367 4.475 4.120 -0.020 0.000 0.293 530 V C -1.089 174.767 176.094 -0.397 0.000 1.021 530 V CA -0.814 61.322 62.300 -0.275 0.000 0.848 530 V CB 1.456 33.244 31.823 -0.058 0.000 0.998 530 V HN 0.714 nan 8.190 nan 0.000 0.424 531 D N 2.560 122.835 120.400 -0.208 0.000 2.757 531 D HA 0.330 4.957 4.640 -0.020 0.000 0.249 531 D C 0.862 177.202 176.300 0.067 0.000 1.168 531 D CA -0.147 53.813 54.000 -0.067 0.000 0.870 531 D CB 2.645 43.497 40.800 0.087 0.000 1.411 531 D HN 0.523 nan 8.370 nan 0.000 0.525 532 S N 2.663 118.421 115.700 0.095 0.000 2.558 532 S HA 0.031 4.489 4.470 -0.020 0.000 0.217 532 S C 0.836 175.420 174.600 -0.027 0.000 0.975 532 S CA -0.089 58.137 58.200 0.042 0.000 0.912 532 S CB 0.324 63.529 63.200 0.007 0.000 0.776 532 S HN 0.316 nan 8.310 nan 0.000 0.526 533 L N 1.981 123.251 121.223 0.078 0.000 2.913 533 L HA 0.503 4.831 4.340 -0.020 0.000 0.283 533 L C -0.198 176.678 176.870 0.010 0.000 1.336 533 L CA -0.097 54.736 54.840 -0.011 0.000 0.815 533 L CB 0.777 42.799 42.059 -0.062 0.000 1.188 533 L HN 0.224 nan 8.230 nan 0.000 0.551 534 S N -0.338 115.397 115.700 0.057 0.000 2.513 534 S HA 0.282 4.739 4.470 -0.020 0.000 0.276 534 S C 1.008 175.629 174.600 0.035 0.000 1.254 534 S CA -0.277 57.986 58.200 0.104 0.000 1.053 534 S CB 0.712 63.994 63.200 0.138 0.000 0.958 534 S HN 0.509 nan 8.310 nan 0.000 0.491 535 N N 2.960 121.678 118.700 0.030 0.000 2.398 535 N HA 0.279 5.007 4.740 -0.020 0.000 0.188 535 N C 0.757 176.251 175.510 -0.026 0.000 1.122 535 N CA 0.909 53.950 53.050 -0.016 0.000 0.866 535 N CB 0.208 38.674 38.487 -0.036 0.000 0.970 535 N HN 0.955 nan 8.380 nan 0.000 0.462 536 G N 0.312 109.111 108.800 -0.003 0.000 2.757 536 G HA2 -0.191 3.757 3.960 -0.020 0.000 0.638 536 G HA3 -0.191 3.757 3.960 -0.020 0.000 0.638 536 G C -2.652 172.165 174.900 -0.138 0.000 1.344 536 G CA -1.123 43.945 45.100 -0.053 0.000 0.855 536 G HN 0.033 nan 8.290 nan 0.000 0.537 537 P HA 0.285 nan 4.420 nan 0.000 0.265 537 P C -0.015 176.960 177.300 -0.541 0.000 1.187 537 P CA 0.399 63.148 63.100 -0.585 0.000 0.766 537 P CB 0.495 31.797 31.700 -0.665 0.000 0.820 538 N N 0.331 118.618 118.700 -0.687 0.000 3.204 538 N HA 0.512 5.240 4.740 -0.020 0.000 0.285 538 N C 0.444 175.537 175.510 -0.695 0.000 1.536 538 N CA -0.743 51.967 53.050 -0.567 0.000 0.832 538 N CB -0.101 38.224 38.487 -0.270 0.000 1.645 538 N HN 0.114 nan 8.380 nan 0.000 0.586 539 A N -0.077 122.538 122.820 -0.341 0.000 1.933 539 A HA -0.060 4.248 4.320 -0.020 0.000 0.218 539 A C 1.893 179.428 177.584 -0.083 0.000 1.175 539 A CA 1.407 53.357 52.037 -0.145 0.000 0.628 539 A CB -0.875 18.102 19.000 -0.039 0.000 0.814 539 A HN 0.666 nan 8.150 nan 0.000 0.444 540 M N 0.114 119.641 119.600 -0.121 0.000 2.132 540 M HA -0.134 4.334 4.480 -0.020 0.000 0.263 540 M C 2.563 178.753 176.300 -0.182 0.000 1.065 540 M CA 1.775 57.022 55.300 -0.088 0.000 1.122 540 M CB -0.402 32.166 32.600 -0.053 0.000 1.365 540 M HN 0.670 nan 8.290 nan 0.000 0.411 541 S N 0.266 115.746 115.700 -0.367 0.000 2.402 541 S HA -0.090 4.368 4.470 -0.020 0.000 0.229 541 S C 1.822 176.340 174.600 -0.137 0.000 1.021 541 S CA 0.891 58.700 58.200 -0.653 0.000 0.974 541 S CB -0.976 61.691 63.200 -0.888 0.000 0.800 541 S HN 0.484 nan 8.310 nan 0.000 0.484 542 F N 1.970 121.874 119.950 -0.078 0.000 2.146 542 F HA 0.013 4.528 4.527 -0.020 0.000 0.298 542 F C 3.103 178.903 175.800 -0.001 0.000 1.096 542 F CA 0.445 58.446 58.000 0.002 0.000 1.275 542 F CB -0.456 38.562 39.000 0.029 0.000 1.008 542 F HN 0.367 nan 8.300 nan 0.000 0.480 543 A N 0.899 123.838 122.820 0.198 0.000 1.902 543 A HA -0.169 4.139 4.320 -0.020 0.000 0.217 543 A C 2.044 179.730 177.584 0.171 0.000 1.181 543 A CA 1.416 53.545 52.037 0.153 0.000 0.623 543 A CB -1.064 18.014 19.000 0.131 0.000 0.818 543 A HN 0.357 nan 8.150 nan 0.000 0.443 544 I N -0.258 120.374 120.570 0.104 0.000 2.091 544 I HA -0.320 3.838 4.170 -0.020 0.000 0.239 544 I C 2.444 178.647 176.117 0.144 0.000 1.061 544 I CA 1.543 62.883 61.300 0.068 0.000 1.317 544 I CB -0.442 37.478 38.000 -0.134 0.000 1.031 544 I HN 0.300 nan 8.210 nan 0.000 0.401 545 L N -0.107 121.175 121.223 0.099 0.000 2.079 545 L HA -0.232 4.096 4.340 -0.020 0.000 0.210 545 L C 2.611 179.554 176.870 0.122 0.000 1.081 545 L CA 1.630 56.537 54.840 0.112 0.000 0.752 545 L CB -0.913 41.195 42.059 0.081 0.000 0.896 545 L HN 0.334 nan 8.230 nan 0.000 0.433 546 T N -1.288 113.336 114.554 0.118 0.000 2.770 546 T HA -0.149 4.189 4.350 -0.020 0.000 0.263 546 T C 1.469 176.236 174.700 0.112 0.000 1.039 546 T CA 1.262 63.418 62.100 0.094 0.000 1.142 546 T CB -0.178 68.739 68.868 0.081 0.000 0.868 546 T HN 0.286 nan 8.240 nan 0.000 0.435 547 D N 1.180 121.675 120.400 0.159 0.000 2.117 547 D HA -0.009 4.619 4.640 -0.020 0.000 0.197 547 D C 2.151 178.577 176.300 0.209 0.000 0.987 547 D CA 0.772 54.873 54.000 0.167 0.000 0.829 547 D CB -0.332 40.601 40.800 0.222 0.000 0.961 547 D HN 0.301 nan 8.370 nan 0.000 0.460 548 L N 0.454 121.834 121.223 0.261 0.000 2.056 548 L HA -0.166 4.161 4.340 -0.020 0.000 0.207 548 L C 2.645 179.654 176.870 0.231 0.000 1.078 548 L CA 0.944 55.961 54.840 0.296 0.000 0.749 548 L CB -0.421 41.801 42.059 0.272 0.000 0.901 548 L HN 0.062 nan 8.230 nan 0.000 0.433 549 Q N 0.675 120.556 119.800 0.135 0.000 2.061 549 Q HA -0.260 4.068 4.340 -0.020 0.000 0.204 549 Q C 2.196 178.186 176.000 -0.016 0.000 0.984 549 Q CA 1.788 57.607 55.803 0.027 0.000 0.846 549 Q CB 0.076 28.824 28.738 0.016 0.000 0.902 549 Q HN 0.407 nan 8.270 nan 0.000 0.421 550 K N -0.518 119.902 120.400 0.034 0.000 2.103 550 K HA -0.220 4.087 4.320 -0.020 0.000 0.207 550 K C 2.056 178.640 176.600 -0.028 0.000 1.048 550 K CA 1.514 57.800 56.287 -0.002 0.000 0.930 550 K CB -0.380 32.143 32.500 0.039 0.000 0.716 550 K HN 0.312 nan 8.250 nan 0.000 0.444 551 Y N 1.789 122.088 120.300 -0.002 0.000 2.114 551 Y HA -0.275 4.263 4.550 -0.020 0.000 0.284 551 Y C 2.034 177.913 175.900 -0.033 0.000 1.143 551 Y CA 1.236 59.379 58.100 0.072 0.000 1.135 551 Y CB -0.469 38.133 38.460 0.236 0.000 0.980 551 Y HN -0.250 nan 8.280 nan 0.000 0.499 552 V N 0.827 120.672 119.914 -0.116 0.000 2.282 552 V HA -0.415 3.693 4.120 -0.020 0.000 0.249 552 V C 2.435 178.278 176.094 -0.419 0.000 1.057 552 V CA 2.507 64.644 62.300 -0.273 0.000 1.032 552 V CB -0.754 30.904 31.823 -0.276 0.000 0.645 552 V HN 0.496 nan 8.190 nan 0.000 0.447 553 M N -1.020 118.324 119.600 -0.426 0.000 2.132 553 M HA -0.131 4.336 4.480 -0.020 0.000 0.263 553 M C 2.340 178.090 176.300 -0.918 0.000 1.065 553 M CA 1.593 56.564 55.300 -0.549 0.000 1.122 553 M CB -0.504 31.870 32.600 -0.376 0.000 1.365 553 M HN 0.289 nan 8.290 nan 0.000 0.411 554 E N 0.433 120.127 120.200 -0.843 0.000 2.028 554 E HA -0.201 4.136 4.350 -0.020 0.000 0.191 554 E C 1.856 177.900 176.600 -0.927 0.000 0.988 554 E CA 1.393 57.177 56.400 -1.026 0.000 0.799 554 E CB -0.425 28.431 29.700 -1.407 0.000 0.755 554 E HN 0.392 nan 8.360 nan 0.000 0.447 555 E N 1.104 120.796 120.200 -0.847 0.000 2.110 555 E HA -0.118 4.220 4.350 -0.020 0.000 0.193 555 E C 1.741 178.175 176.600 -0.277 0.000 0.988 555 E CA 1.456 57.582 56.400 -0.456 0.000 0.804 555 E CB -0.205 29.132 29.700 -0.604 0.000 0.745 555 E HN 0.131 nan 8.360 nan 0.000 0.458 556 S N -0.240 115.265 115.700 -0.326 0.000 2.650 556 S HA 0.048 4.506 4.470 -0.020 0.000 0.219 556 S C 0.342 174.840 174.600 -0.170 0.000 0.960 556 S CA 0.229 58.307 58.200 -0.203 0.000 0.925 556 S CB -0.442 62.645 63.200 -0.189 0.000 0.775 556 S HN 0.297 nan 8.310 nan 0.000 0.525 557 K N 0.589 120.865 120.400 -0.207 0.000 3.077 557 K HA -0.220 4.088 4.320 -0.020 0.000 0.264 557 K C -0.513 176.092 176.600 0.009 0.000 1.008 557 K CA 0.780 57.027 56.287 -0.067 0.000 0.740 557 K CB -2.535 29.963 32.500 -0.004 0.000 1.273 557 K HN 0.753 nan 8.250 nan 0.000 0.477 558 H N -2.699 116.293 119.070 -0.131 0.000 2.826 558 H HA -0.170 4.374 4.556 -0.020 0.000 0.306 558 H C 1.128 176.408 175.328 -0.080 0.000 1.235 558 H CA 1.324 57.305 56.048 -0.111 0.000 1.150 558 H CB -1.897 27.808 29.762 -0.095 0.000 1.409 558 H HN 0.641 nan 8.280 nan 0.000 0.420 559 T N -2.496 112.032 114.554 -0.043 0.000 2.990 559 T HA 0.366 4.704 4.350 -0.020 0.000 0.249 559 T C 0.900 175.585 174.700 -0.025 0.000 1.039 559 T CA 0.494 62.584 62.100 -0.018 0.000 1.036 559 T CB 0.809 69.669 68.868 -0.013 0.000 0.994 559 T HN 0.558 nan 8.240 nan 0.000 0.489 560 I N -4.327 116.193 120.570 -0.083 0.000 3.102 560 I HA 0.782 4.939 4.170 -0.020 0.000 0.310 560 I C 0.784 176.713 176.117 -0.313 0.000 1.246 560 I CA -0.668 60.578 61.300 -0.090 0.000 0.979 560 I CB 1.634 39.640 38.000 0.009 0.000 1.267 560 I HN 0.198 nan 8.210 nan 0.000 0.451 561 G N 2.372 110.839 108.800 -0.555 0.000 2.254 561 G HA2 -0.269 3.679 3.960 -0.020 0.000 0.225 561 G HA3 -0.269 3.679 3.960 -0.020 0.000 0.225 561 G C 0.871 175.486 174.900 -0.475 0.000 1.003 561 G CA 0.388 44.800 45.100 -1.147 0.000 0.622 561 G HN 1.046 nan 8.290 nan 0.000 0.507 562 E N 1.753 121.843 120.200 -0.183 0.000 2.338 562 E HA -0.066 4.272 4.350 -0.020 0.000 0.197 562 E C 1.165 177.782 176.600 0.028 0.000 1.007 562 E CA 1.723 58.092 56.400 -0.053 0.000 0.849 562 E CB -0.252 29.438 29.700 -0.018 0.000 0.774 562 E HN 0.609 nan 8.360 nan 0.000 0.506 563 D N -0.336 120.129 120.400 0.109 0.000 2.501 563 D HA 0.062 4.690 4.640 -0.020 0.000 0.224 563 D C -0.261 176.198 176.300 0.265 0.000 1.202 563 D CA -0.686 53.407 54.000 0.154 0.000 0.829 563 D CB -0.733 40.142 40.800 0.124 0.000 1.023 563 D HN -0.122 nan 8.370 nan 0.000 0.499 564 F N 1.671 121.627 119.950 0.010 0.000 2.459 564 F HA 0.196 4.710 4.527 -0.021 0.000 0.346 564 F C 1.259 177.069 175.800 0.017 0.000 1.128 564 F CA -1.031 56.978 58.000 0.014 0.000 1.268 564 F CB 0.394 39.405 39.000 0.018 0.000 1.161 564 F HN -0.138 nan 8.300 nan 0.000 0.583 565 D N 3.476 123.958 120.400 0.137 0.000 2.343 565 D HA 0.175 4.803 4.640 -0.020 0.000 0.255 565 D C -0.467 175.899 176.300 0.110 0.000 1.187 565 D CA -0.054 53.998 54.000 0.088 0.000 0.875 565 D CB 0.724 41.545 40.800 0.036 0.000 1.136 565 D HN 0.319 nan 8.370 nan 0.000 0.469 566 L N 5.893 127.178 121.223 0.103 0.000 2.270 566 L HA 0.311 4.638 4.340 -0.020 0.000 0.286 566 L C 0.378 177.316 176.870 0.113 0.000 1.059 566 L CA -0.652 54.249 54.840 0.102 0.000 0.839 566 L CB 0.609 42.717 42.059 0.082 0.000 1.221 566 L HN 0.224 nan 8.230 nan 0.000 0.431 567 I N 0.150 120.781 120.570 0.100 0.000 2.797 567 I HA 0.450 4.608 4.170 -0.020 0.000 0.307 567 I C -0.907 175.266 176.117 0.094 0.000 1.033 567 I CA -0.802 60.581 61.300 0.139 0.000 1.071 567 I CB 1.731 39.799 38.000 0.114 0.000 1.255 567 I HN 0.445 nan 8.210 nan 0.000 0.445 568 H N 5.111 124.281 119.070 0.168 0.000 2.623 568 H HA 0.502 5.045 4.556 -0.020 0.000 0.299 568 H C -0.415 174.995 175.328 0.136 0.000 1.052 568 H CA -0.373 55.794 56.048 0.199 0.000 1.231 568 H CB 1.218 31.099 29.762 0.199 0.000 1.389 568 H HN 0.480 nan 8.280 nan 0.000 0.469 569 L N 4.025 125.354 121.223 0.177 0.000 2.260 569 L HA 0.180 4.508 4.340 -0.020 0.000 0.289 569 L C -0.351 176.577 176.870 0.097 0.000 1.057 569 L CA -0.697 54.211 54.840 0.113 0.000 0.811 569 L CB 0.423 42.530 42.059 0.079 0.000 1.184 569 L HN 0.651 nan 8.230 nan 0.000 0.429 570 D N 3.714 124.162 120.400 0.079 0.000 2.423 570 D HA 0.213 4.841 4.640 -0.020 0.000 0.238 570 D C -0.025 176.280 176.300 0.009 0.000 1.142 570 D CA 0.126 54.153 54.000 0.046 0.000 0.884 570 D CB 1.181 41.997 40.800 0.026 0.000 1.199 570 D HN 0.600 nan 8.370 nan 0.000 0.438 571 C N -0.248 119.041 119.300 -0.019 0.000 3.291 571 C HA 0.601 5.049 4.460 -0.020 0.000 0.316 571 C C -2.957 171.950 174.990 -0.138 0.000 1.391 571 C CA -2.161 56.804 59.018 -0.087 0.000 1.394 571 C CB 1.008 28.748 27.740 0.000 0.000 1.744 571 C HN 0.305 nan 8.230 nan 0.000 0.461 572 P HA 0.199 nan 4.420 nan 0.000 0.264 572 P C -0.830 176.488 177.300 0.031 0.000 1.193 572 P CA 0.726 63.681 63.100 -0.241 0.000 0.763 572 P CB 0.372 31.672 31.700 -0.666 0.000 0.810 573 Q N 2.542 122.341 119.800 -0.002 0.000 2.278 573 Q HA 0.136 4.464 4.340 -0.020 0.000 0.257 573 Q C 0.339 176.264 176.000 -0.125 0.000 0.928 573 Q CA -0.362 55.408 55.803 -0.054 0.000 0.932 573 Q CB 1.225 29.924 28.738 -0.065 0.000 1.221 573 Q HN 0.523 nan 8.270 nan 0.000 0.434 574 Q N 2.862 122.427 119.800 -0.391 0.000 2.364 574 Q HA 0.143 4.471 4.340 -0.020 0.000 0.267 574 Q C -1.675 174.090 176.000 -0.392 0.000 0.999 574 Q CA -1.260 54.188 55.803 -0.592 0.000 0.886 574 Q CB 0.416 28.572 28.738 -0.970 0.000 1.243 574 Q HN 0.227 nan 8.270 nan 0.000 0.415 575 P HA -0.045 nan 4.420 nan 0.000 0.236 575 P C -0.854 176.215 177.300 -0.384 0.000 1.177 575 P CA 0.950 63.794 63.100 -0.428 0.000 0.773 575 P CB 0.181 31.507 31.700 -0.623 0.000 0.878 576 N N -1.720 116.700 118.700 -0.466 0.000 3.379 576 N HA 0.509 5.236 4.740 -0.020 0.000 0.350 576 N C 0.397 175.675 175.510 -0.386 0.000 1.553 576 N CA -0.665 52.117 53.050 -0.445 0.000 0.712 576 N CB -0.079 37.962 38.487 -0.743 0.000 1.880 576 N HN -0.211 nan 8.380 nan 0.000 0.648 577 G N -2.172 106.436 108.800 -0.320 0.000 3.969 577 G HA2 0.187 4.134 3.960 -0.020 0.000 0.291 577 G HA3 0.187 4.134 3.960 -0.020 0.000 0.291 577 G C -0.655 174.281 174.900 0.061 0.000 1.016 577 G CA -0.061 44.978 45.100 -0.103 0.000 0.819 577 G HN 0.658 nan 8.290 nan 0.000 0.493 578 Y N -2.741 117.616 120.300 0.096 0.000 2.437 578 Y HA 0.441 4.979 4.550 -0.021 0.000 0.266 578 Y C 0.059 176.081 175.900 0.204 0.000 1.077 578 Y CA -1.098 57.116 58.100 0.191 0.000 1.235 578 Y CB 0.220 38.781 38.460 0.168 0.000 1.303 578 Y HN -0.094 nan 8.280 nan 0.000 0.536 582 I N 1.186 121.691 120.570 -0.108 0.000 2.315 582 I HA 0.010 4.168 4.170 -0.020 0.000 0.248 582 I C 2.348 178.397 176.117 -0.114 0.000 1.117 582 I CA 1.271 62.495 61.300 -0.127 0.000 1.404 582 I CB -0.935 37.046 38.000 -0.031 0.000 1.071 582 I HN 0.204 nan 8.210 nan 0.000 0.419 583 Y N 0.547 120.779 120.300 -0.114 0.000 2.263 583 Y HA -0.126 4.412 4.550 -0.020 0.000 0.292 583 Y C 2.638 178.497 175.900 -0.069 0.000 1.130 583 Y CA 0.868 58.939 58.100 -0.049 0.000 1.179 583 Y CB -0.909 37.603 38.460 0.086 0.000 0.998 583 Y HN -0.125 nan 8.280 nan 0.000 0.532 584 V N -1.234 118.704 119.914 0.040 0.000 2.255 584 V HA -0.397 3.711 4.120 -0.020 0.000 0.247 584 V C 2.412 178.451 176.094 -0.092 0.000 1.051 584 V CA 1.937 64.212 62.300 -0.041 0.000 1.018 584 V CB -1.084 30.654 31.823 -0.141 0.000 0.641 584 V HN 0.517 nan 8.190 nan 0.000 0.445 585 C N -0.747 118.431 119.300 -0.203 0.000 2.413 585 C HA -0.212 4.236 4.460 -0.020 0.000 0.276 585 C C 2.850 177.704 174.990 -0.227 0.000 1.248 585 C CA 0.991 59.843 59.018 -0.278 0.000 1.742 585 C CB -0.997 26.320 27.740 -0.704 0.000 2.017 585 C HN 0.495 nan 8.230 nan 0.000 0.481 586 M N 1.287 120.666 119.600 -0.368 0.000 2.067 586 M HA -0.102 4.366 4.480 -0.020 0.000 0.260 586 M C 1.989 178.100 176.300 -0.316 0.000 1.069 586 M CA 1.605 56.554 55.300 -0.585 0.000 1.117 586 M CB -1.637 30.148 32.600 -1.358 0.000 1.334 586 M HN 0.432 nan 8.290 nan 0.000 0.407 587 N N -0.132 118.496 118.700 -0.121 0.000 2.149 587 N HA -0.118 4.610 4.740 -0.020 0.000 0.188 587 N C 1.662 177.248 175.510 0.127 0.000 1.019 587 N CA 1.833 54.962 53.050 0.132 0.000 0.857 587 N CB -0.574 38.023 38.487 0.183 0.000 0.997 587 N HN 0.399 nan 8.380 nan 0.000 0.426 588 T N 1.805 116.365 114.554 0.010 0.000 2.737 588 T HA -0.081 4.257 4.350 -0.020 0.000 0.265 588 T C 2.001 176.561 174.700 -0.234 0.000 1.038 588 T CA 0.525 62.476 62.100 -0.247 0.000 1.144 588 T CB -0.365 68.349 68.868 -0.256 0.000 0.866 588 T HN 0.073 nan 8.240 nan 0.000 0.434 589 L N 0.248 121.502 121.223 0.052 0.000 1.994 589 L HA -0.048 4.280 4.340 -0.020 0.000 0.208 589 L C 2.127 179.049 176.870 0.087 0.000 1.071 589 L CA 1.772 56.676 54.840 0.108 0.000 0.745 589 L CB -1.029 41.200 42.059 0.282 0.000 0.892 589 L HN 0.225 nan 8.230 nan 0.000 0.431 590 Y N 0.188 120.487 120.300 -0.002 0.000 2.145 590 Y HA -0.109 4.429 4.550 -0.021 0.000 0.286 590 Y C 2.568 178.525 175.900 0.094 0.000 1.145 590 Y CA 1.651 59.788 58.100 0.061 0.000 1.148 590 Y CB -1.320 37.221 38.460 0.134 0.000 0.981 590 Y HN 0.270 nan 8.280 nan 0.000 0.507 591 G N -0.754 108.221 108.800 0.292 0.000 2.469 591 G HA2 -0.331 3.617 3.960 -0.020 0.000 0.219 591 G HA3 -0.331 3.617 3.960 -0.020 0.000 0.219 591 G C 1.895 176.992 174.900 0.328 0.000 1.150 591 G CA 1.590 46.889 45.100 0.331 0.000 0.763 591 G HN 0.491 nan 8.290 nan 0.000 0.561 592 S N 0.599 116.426 115.700 0.212 0.000 2.419 592 S HA 0.252 4.709 4.470 -0.020 0.000 0.233 592 S C 2.192 176.831 174.600 0.066 0.000 1.016 592 S CA 1.371 59.659 58.200 0.147 0.000 0.974 592 S CB -0.170 62.958 63.200 -0.119 0.000 0.786 592 S HN 0.651 nan 8.310 nan 0.000 0.492 593 A N 0.690 123.528 122.820 0.031 0.000 2.308 593 A HA 0.291 4.599 4.320 -0.020 0.000 0.217 593 A C 0.505 178.096 177.584 0.013 0.000 1.216 593 A CA 0.225 52.254 52.037 -0.014 0.000 0.864 593 A CB -0.262 18.684 19.000 -0.089 0.000 0.902 593 A HN 0.390 nan 8.150 nan 0.000 0.499 594 D N -0.845 119.593 120.400 0.063 0.000 2.751 594 D HA -0.179 4.449 4.640 -0.020 0.000 0.233 594 D C 0.337 176.675 176.300 0.063 0.000 1.149 594 D CA 1.128 55.167 54.000 0.066 0.000 0.682 594 D CB -1.368 39.455 40.800 0.038 0.000 1.068 594 D HN 0.673 nan 8.370 nan 0.000 0.429 595 A N 0.388 123.256 122.820 0.080 0.000 2.303 595 A HA 0.616 4.924 4.320 -0.020 0.000 0.317 595 A C -2.121 175.581 177.584 0.197 0.000 1.149 595 A CA -1.157 50.940 52.037 0.099 0.000 0.822 595 A CB 0.842 19.849 19.000 0.012 0.000 1.131 595 A HN -0.144 nan 8.150 nan 0.000 0.493 596 P HA 0.106 nan 4.420 nan 0.000 0.266 596 P C -0.582 176.859 177.300 0.236 0.000 1.195 596 P CA 0.134 63.330 63.100 0.161 0.000 0.768 596 P CB 0.260 32.024 31.700 0.106 0.000 0.838 597 L N 3.025 124.324 121.223 0.126 0.000 2.376 597 L HA 0.098 4.425 4.340 -0.020 0.000 0.250 597 L C 0.675 177.411 176.870 -0.224 0.000 1.335 597 L CA 0.356 55.199 54.840 0.004 0.000 1.214 597 L CB -0.822 41.234 42.059 -0.005 0.000 1.395 597 L HN 0.441 nan 8.230 nan 0.000 0.424 598 D N 0.083 120.410 120.400 -0.122 0.000 2.535 598 D HA 0.008 4.636 4.640 -0.020 0.000 0.229 598 D C 0.407 176.627 176.300 -0.133 0.000 1.238 598 D CA -0.543 53.379 54.000 -0.130 0.000 0.824 598 D CB -0.196 40.612 40.800 0.013 0.000 1.045 598 D HN 0.202 nan 8.370 nan 0.000 0.500 599 F N 1.677 121.505 119.950 -0.204 0.000 2.480 599 F HA 0.502 5.018 4.527 -0.018 0.000 0.319 599 F C 0.274 176.000 175.800 -0.123 0.000 1.230 599 F CA -0.962 56.907 58.000 -0.217 0.000 1.285 599 F CB 0.249 38.936 39.000 -0.522 0.000 1.208 599 F HN -0.123 nan 8.300 nan 0.000 0.579 600 D N -1.028 119.470 120.400 0.163 0.000 2.533 600 D HA 0.170 4.797 4.640 -0.020 0.000 0.247 600 D C 0.394 176.832 176.300 0.230 0.000 1.056 600 D CA -0.786 53.299 54.000 0.142 0.000 1.054 600 D CB 0.401 41.256 40.800 0.093 0.000 1.400 600 D HN 0.662 nan 8.370 nan 0.000 0.533 601 Y N 0.164 120.530 120.300 0.110 0.000 2.256 601 Y HA -0.185 4.354 4.550 -0.019 0.000 0.288 601 Y C 1.852 177.786 175.900 0.058 0.000 1.155 601 Y CA 1.302 59.477 58.100 0.125 0.000 1.203 601 Y CB 0.197 38.738 38.460 0.134 0.000 0.980 601 Y HN 0.233 nan 8.280 nan 0.000 0.530 602 K N 0.012 120.379 120.400 -0.054 0.000 2.097 602 K HA -0.179 4.129 4.320 -0.020 0.000 0.206 602 K C 1.476 177.994 176.600 -0.138 0.000 1.049 602 K CA 1.568 57.764 56.287 -0.152 0.000 0.933 602 K CB -0.182 32.285 32.500 -0.055 0.000 0.717 602 K HN 0.449 nan 8.250 nan 0.000 0.442 603 D N 0.756 121.113 120.400 -0.071 0.000 2.144 603 D HA -0.140 4.488 4.640 -0.020 0.000 0.199 603 D C 1.807 177.994 176.300 -0.189 0.000 0.984 603 D CA 1.131 55.077 54.000 -0.090 0.000 0.834 603 D CB -0.109 40.684 40.800 -0.012 0.000 0.955 603 D HN 0.180 nan 8.370 nan 0.000 0.465 604 A N 0.780 123.463 122.820 -0.228 0.000 1.930 604 A HA -0.115 4.193 4.320 -0.020 0.000 0.217 604 A C 2.343 179.804 177.584 -0.205 0.000 1.175 604 A CA 0.787 52.648 52.037 -0.294 0.000 0.627 604 A CB -0.646 18.167 19.000 -0.310 0.000 0.815 604 A HN 0.167 nan 8.150 nan 0.000 0.443 605 I N -0.664 119.756 120.570 -0.251 0.000 2.315 605 I HA -0.240 3.918 4.170 -0.020 0.000 0.248 605 I C 2.622 178.653 176.117 -0.142 0.000 1.117 605 I CA 1.144 62.317 61.300 -0.211 0.000 1.404 605 I CB -0.285 37.538 38.000 -0.296 0.000 1.071 605 I HN 0.248 nan 8.210 nan 0.000 0.419 606 R N -0.169 120.248 120.500 -0.138 0.000 2.120 606 R HA -0.187 4.141 4.340 -0.020 0.000 0.234 606 R C 2.232 178.495 176.300 -0.062 0.000 1.123 606 R CA 1.343 57.385 56.100 -0.096 0.000 0.975 606 R CB -0.451 29.785 30.300 -0.107 0.000 0.866 606 R HN 0.252 nan 8.270 nan 0.000 0.446 607 M N 1.297 120.834 119.600 -0.105 0.000 2.082 607 M HA -0.191 4.277 4.480 -0.020 0.000 0.258 607 M C 1.899 178.144 176.300 -0.091 0.000 1.069 607 M CA 1.735 56.979 55.300 -0.093 0.000 1.102 607 M CB -0.222 32.236 32.600 -0.238 0.000 1.336 607 M HN -0.054 nan 8.290 nan 0.000 0.404 608 R N -0.789 119.639 120.500 -0.120 0.000 2.113 608 R HA -0.187 4.141 4.340 -0.020 0.000 0.244 608 R C 2.279 178.508 176.300 -0.119 0.000 1.142 608 R CA 1.864 57.883 56.100 -0.134 0.000 0.953 608 R CB -0.525 29.710 30.300 -0.108 0.000 0.860 608 R HN 0.411 nan 8.270 nan 0.000 0.438 609 R N -0.261 120.209 120.500 -0.051 0.000 2.066 609 R HA -0.110 4.218 4.340 -0.020 0.000 0.232 609 R C 2.187 178.546 176.300 0.097 0.000 1.131 609 R CA 1.045 57.146 56.100 0.001 0.000 0.955 609 R CB -0.776 29.530 30.300 0.009 0.000 0.851 609 R HN 0.203 nan 8.270 nan 0.000 0.432 610 F N 2.054 121.969 119.950 -0.057 0.000 2.065 610 F HA -0.183 4.332 4.527 -0.019 0.000 0.298 610 F C 2.242 178.052 175.800 0.016 0.000 1.112 610 F CA 1.207 59.205 58.000 -0.003 0.000 1.212 610 F CB -0.538 38.441 39.000 -0.035 0.000 0.975 610 F HN -0.135 nan 8.300 nan 0.000 0.476 611 I N -0.082 120.374 120.570 -0.190 0.000 2.226 611 I HA -0.321 3.837 4.170 -0.020 0.000 0.245 611 I C 2.660 178.663 176.117 -0.191 0.000 1.100 611 I CA 1.209 62.379 61.300 -0.216 0.000 1.374 611 I CB -1.073 36.817 38.000 -0.183 0.000 1.057 611 I HN 0.194 nan 8.210 nan 0.000 0.413 612 A N 0.411 123.134 122.820 -0.162 0.000 1.883 612 A HA -0.327 3.981 4.320 -0.020 0.000 0.217 612 A C 2.230 179.923 177.584 0.182 0.000 1.186 612 A CA 2.351 54.365 52.037 -0.039 0.000 0.624 612 A CB -1.046 17.818 19.000 -0.226 0.000 0.822 612 A HN 0.555 nan 8.150 nan 0.000 0.444 613 H N 0.092 119.162 119.070 0.001 0.000 2.319 613 H HA -0.057 4.485 4.556 -0.024 0.000 0.299 613 H C 1.716 176.996 175.328 -0.081 0.000 1.092 613 H CA 2.082 58.125 56.048 -0.007 0.000 1.302 613 H CB -0.381 29.408 29.762 0.045 0.000 1.373 613 H HN 0.364 nan 8.280 nan 0.000 0.497 614 L N -0.388 120.628 121.223 -0.345 0.000 2.079 614 L HA -0.166 4.162 4.340 -0.020 0.000 0.210 614 L C 2.600 179.356 176.870 -0.189 0.000 1.081 614 L CA 1.333 55.964 54.840 -0.349 0.000 0.752 614 L CB -0.443 41.368 42.059 -0.414 0.000 0.896 614 L HN 0.330 nan 8.230 nan 0.000 0.433 615 I N -0.226 120.137 120.570 -0.345 0.000 2.113 615 I HA -0.318 3.839 4.170 -0.020 0.000 0.238 615 I C 2.408 178.384 176.117 -0.234 0.000 1.070 615 I CA 1.498 62.512 61.300 -0.477 0.000 1.332 615 I CB -0.248 37.497 38.000 -0.425 0.000 1.044 615 I HN 0.189 nan 8.210 nan 0.000 0.402 616 L N 0.141 121.264 121.223 -0.168 0.000 2.191 616 L HA -0.162 4.166 4.340 -0.020 0.000 0.212 616 L C 2.212 178.996 176.870 -0.143 0.000 1.103 616 L CA 1.670 56.411 54.840 -0.164 0.000 0.769 616 L CB -0.892 41.099 42.059 -0.113 0.000 0.908 616 L HN 0.442 nan 8.230 nan 0.000 0.438 617 T N -5.054 109.385 114.554 -0.192 0.000 3.206 617 T HA 0.077 4.415 4.350 -0.020 0.000 0.253 617 T C 0.504 175.143 174.700 -0.101 0.000 1.042 617 T CA -0.067 61.931 62.100 -0.171 0.000 0.931 617 T CB -0.176 68.506 68.868 -0.310 0.000 1.029 617 T HN 0.228 nan 8.240 nan 0.000 0.564 618 D N 0.765 121.123 120.400 -0.070 0.000 2.689 618 D HA -0.213 4.415 4.640 -0.020 0.000 0.237 618 D C 1.145 177.472 176.300 0.044 0.000 1.148 618 D CA 0.618 54.617 54.000 -0.003 0.000 0.656 618 D CB -1.251 39.540 40.800 -0.014 0.000 1.050 618 D HN 0.587 nan 8.370 nan 0.000 0.426 619 A N -0.104 122.766 122.820 0.083 0.000 2.076 619 A HA -0.093 4.215 4.320 -0.020 0.000 0.220 619 A C 2.117 179.784 177.584 0.138 0.000 1.160 619 A CA 1.114 53.220 52.037 0.114 0.000 0.653 619 A CB -0.260 18.800 19.000 0.099 0.000 0.801 619 A HN 0.548 nan 8.150 nan 0.000 0.455 620 L N -0.216 121.086 121.223 0.133 0.000 2.713 620 L HA 0.032 4.359 4.340 -0.020 0.000 0.245 620 L C 0.719 177.600 176.870 0.019 0.000 1.169 620 L CA 0.540 55.407 54.840 0.046 0.000 0.962 620 L CB -1.113 40.973 42.059 0.044 0.000 1.161 620 L HN 0.701 nan 8.230 nan 0.000 0.427 621 K N 0.000 120.415 120.400 0.025 0.000 2.780 621 K HA 0.000 4.308 4.320 -0.020 0.000 0.191 621 K CA 0.000 56.293 56.287 0.009 0.000 0.838 621 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 621 K HN 0.000 nan 8.250 nan 0.000 0.543