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 1ezs_1_C DATA FIRST_RESID 416 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RXLGEHNINV LEGDEQFVNA AKIIKHPNFD RKTLNNNIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 416 I HA 0.000 nan 4.170 nan 0.000 0.288 416 I C 0.000 176.111 176.117 -0.010 0.000 1.063 416 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 416 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 417 V N 4.070 123.990 119.914 0.011 0.000 2.427 417 V HA 0.705 4.824 4.120 -0.002 0.000 0.286 417 V C 1.107 177.211 176.094 0.015 0.000 1.034 417 V CA 0.480 62.788 62.300 0.013 0.000 0.893 417 V CB 1.369 33.204 31.823 0.020 0.000 0.982 417 V HN 1.137 nan 8.190 nan 0.000 0.452 418 G N 3.504 112.308 108.800 0.007 0.000 2.160 418 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.251 418 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.251 418 G C 0.468 175.381 174.900 0.023 0.000 1.008 418 G CA 0.285 45.389 45.100 0.007 0.000 0.724 418 G HN 1.291 nan 8.290 nan 0.000 0.514 419 G N -0.694 108.107 108.800 0.002 0.000 2.782 419 G HA2 0.882 4.841 3.960 -0.002 0.000 0.201 419 G HA3 0.882 4.841 3.960 -0.002 0.000 0.201 419 G C -0.378 174.552 174.900 0.050 0.000 1.374 419 G CA -0.378 44.702 45.100 -0.033 0.000 1.039 419 G HN 1.362 nan 8.290 nan 0.000 0.576 420 Y N -3.129 117.159 120.300 -0.020 0.000 2.571 420 Y HA 0.640 5.189 4.550 -0.002 0.000 0.341 420 Y C -0.207 175.675 175.900 -0.030 0.000 1.076 420 Y CA -1.416 56.673 58.100 -0.019 0.000 1.029 420 Y CB 0.487 38.940 38.460 -0.011 0.000 1.308 420 Y HN 0.439 nan 8.280 nan 0.000 0.461 421 T N 2.446 117.089 114.554 0.148 0.000 2.867 421 T HA 0.166 4.515 4.350 -0.002 0.000 0.297 421 T C -0.028 174.775 174.700 0.171 0.000 0.989 421 T CA -0.131 62.012 62.100 0.071 0.000 1.159 421 T CB -0.389 68.536 68.868 0.095 0.000 0.928 421 T HN 0.767 nan 8.240 nan 0.000 0.538 422 c N 4.015 122.642 118.600 0.045 0.000 2.662 422 c HA 0.181 4.750 4.570 -0.002 0.000 0.420 422 c C 1.217 175.424 174.090 0.195 0.000 1.314 422 c CA -0.755 55.636 56.329 0.104 0.000 1.963 422 c CB -0.483 42.006 42.510 -0.034 0.000 2.686 422 c HN 0.798 nan 8.230 nan 0.000 0.609 423 Q N 1.512 121.400 119.800 0.147 0.000 2.300 423 Q HA 0.022 4.361 4.340 -0.002 0.000 0.280 423 Q C 0.381 176.385 176.000 0.006 0.000 1.033 423 Q CA 0.280 56.125 55.803 0.070 0.000 0.903 423 Q CB 0.455 29.218 28.738 0.041 0.000 1.195 423 Q HN 0.781 nan 8.270 nan 0.000 0.386 424 E N 4.031 124.138 120.200 -0.154 0.000 2.652 424 E HA -0.256 4.093 4.350 -0.002 0.000 0.255 424 E C -0.424 176.088 176.600 -0.147 0.000 0.952 424 E CA 0.319 56.483 56.400 -0.393 0.000 0.947 424 E CB 0.159 29.551 29.700 -0.513 0.000 0.912 424 E HN 0.738 nan 8.360 nan 0.000 0.489 425 N N 2.265 120.925 118.700 -0.067 0.000 2.741 425 N HA -0.225 4.514 4.740 -0.002 0.000 0.251 425 N C 0.403 175.891 175.510 -0.036 0.000 1.112 425 N CA 1.260 54.294 53.050 -0.026 0.000 0.750 425 N CB -1.798 36.672 38.487 -0.030 0.000 1.119 425 N HN 0.525 nan 8.380 nan 0.000 0.561 426 S N -1.989 113.690 115.700 -0.035 0.000 2.593 426 S HA 0.268 4.736 4.470 -0.002 0.000 0.217 426 S C 0.616 175.158 174.600 -0.096 0.000 0.966 426 S CA 0.086 58.266 58.200 -0.034 0.000 0.914 426 S CB 0.649 63.851 63.200 0.003 0.000 0.776 426 S HN 0.079 nan 8.310 nan 0.000 0.523 427 V N 2.624 122.419 119.914 -0.199 0.000 2.462 427 V HA 0.345 4.463 4.120 -0.002 0.000 0.257 427 V C -2.206 173.567 176.094 -0.535 0.000 0.944 427 V CA -1.330 60.663 62.300 -0.512 0.000 0.903 427 V CB 1.018 32.554 31.823 -0.480 0.000 1.128 427 V HN 0.142 nan 8.190 nan 0.000 0.486 428 P HA -0.127 nan 4.420 nan 0.000 0.220 428 P C 1.284 178.546 177.300 -0.063 0.000 1.148 428 P CA 1.139 64.161 63.100 -0.130 0.000 0.803 428 P CB -0.016 31.681 31.700 -0.005 0.000 0.782 429 Y N -1.225 119.103 120.300 0.045 0.000 2.561 429 Y HA 0.191 4.739 4.550 -0.002 0.000 0.291 429 Y C 1.125 177.059 175.900 0.057 0.000 1.141 429 Y CA -0.762 57.367 58.100 0.048 0.000 1.303 429 Y CB -1.579 36.903 38.460 0.037 0.000 1.015 429 Y HN -0.121 nan 8.280 nan 0.000 0.547 430 Q N 2.592 122.333 119.800 -0.098 0.000 2.311 430 Q HA 0.393 4.732 4.340 -0.002 0.000 0.272 430 Q C -0.352 175.740 176.000 0.153 0.000 1.012 430 Q CA -0.212 55.609 55.803 0.030 0.000 0.891 430 Q CB 1.095 29.740 28.738 -0.155 0.000 1.201 430 Q HN 0.363 nan 8.270 nan 0.000 0.391 431 V N 0.576 120.611 119.914 0.201 0.000 3.126 431 V HA 0.891 5.009 4.120 -0.002 0.000 0.314 431 V C -0.852 175.389 176.094 0.246 0.000 1.138 431 V CA -0.575 61.839 62.300 0.190 0.000 1.034 431 V CB 2.058 33.940 31.823 0.098 0.000 1.075 431 V HN 0.739 nan 8.190 nan 0.000 0.442 432 S N 1.683 117.432 115.700 0.081 0.000 2.502 432 S HA 0.707 5.175 4.470 -0.002 0.000 0.304 432 S C -0.861 173.637 174.600 -0.170 0.000 1.097 432 S CA -0.759 57.442 58.200 0.000 0.000 1.045 432 S CB 0.925 63.941 63.200 -0.307 0.000 1.019 432 S HN 0.842 nan 8.310 nan 0.000 0.481 433 L N 5.065 126.089 121.223 -0.331 0.000 2.292 433 L HA 0.538 4.877 4.340 -0.002 0.000 0.284 433 L C 0.618 177.126 176.870 -0.604 0.000 1.065 433 L CA -0.641 53.869 54.840 -0.550 0.000 0.806 433 L CB 0.978 42.485 42.059 -0.921 0.000 1.175 433 L HN 0.698 nan 8.230 nan 0.000 0.431 438 G N 1.143 109.886 108.800 -0.095 0.000 2.213 438 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.226 438 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.226 438 G C -0.265 174.747 174.900 0.186 0.000 0.992 438 G CA 0.703 45.843 45.100 0.066 0.000 0.632 438 G HN 1.789 nan 8.290 nan 0.000 0.511 439 Y N -2.216 118.097 120.300 0.021 0.000 2.702 439 Y HA 0.705 5.254 4.550 -0.002 0.000 0.336 439 Y C -0.537 175.419 175.900 0.094 0.000 1.203 439 Y CA -1.440 56.683 58.100 0.037 0.000 1.072 439 Y CB 0.085 38.573 38.460 0.047 0.000 1.327 439 Y HN 0.492 nan 8.280 nan 0.000 0.456 440 H N 2.035 121.116 119.070 0.019 0.000 2.722 440 H HA 0.382 4.937 4.556 -0.002 0.000 0.328 440 H C -0.133 175.253 175.328 0.097 0.000 1.067 440 H CA 0.128 56.118 56.048 -0.097 0.000 1.447 440 H CB 0.642 30.322 29.762 -0.137 0.000 1.469 440 H HN 0.661 nan 8.280 nan 0.000 0.544 441 F N 0.866 120.373 119.950 -0.739 0.000 2.819 441 F HA 0.436 4.962 4.527 -0.002 0.000 0.325 441 F C -0.449 175.084 175.800 -0.446 0.000 1.041 441 F CA -0.720 57.021 58.000 -0.431 0.000 1.184 441 F CB 0.048 38.888 39.000 -0.267 0.000 1.019 441 F HN 0.451 nan 8.300 nan 0.000 0.590 442 c N 0.723 118.629 118.600 -1.156 0.000 3.288 442 c HA 0.807 5.376 4.570 -0.002 0.000 0.318 442 c C 0.711 174.600 174.090 -0.336 0.000 1.356 442 c CA -0.541 55.424 56.329 -0.608 0.000 1.359 442 c CB 1.169 43.352 42.510 -0.545 0.000 1.688 442 c HN 0.694 nan 8.230 nan 0.000 0.467 443 G N -0.211 108.561 108.800 -0.046 0.000 2.557 443 G HA2 0.815 4.774 3.960 -0.002 0.000 0.302 443 G HA3 0.815 4.774 3.960 -0.002 0.000 0.302 443 G C -0.292 174.614 174.900 0.009 0.000 1.311 443 G CA 0.164 45.327 45.100 0.105 0.000 1.030 443 G HN 1.419 nan 8.290 nan 0.000 0.509 444 G N -1.976 106.868 108.800 0.073 0.000 2.506 444 G HA2 0.522 4.481 3.960 -0.002 0.000 0.292 444 G HA3 0.522 4.481 3.960 -0.002 0.000 0.292 444 G C -1.426 173.546 174.900 0.120 0.000 1.425 444 G CA -0.268 44.868 45.100 0.060 0.000 0.788 444 G HN 0.869 nan 8.290 nan 0.000 0.490 445 S N -0.835 114.935 115.700 0.117 0.000 2.538 445 S HA 0.568 5.036 4.470 -0.002 0.000 0.288 445 S C -1.053 173.628 174.600 0.136 0.000 1.108 445 S CA -0.491 57.803 58.200 0.156 0.000 0.971 445 S CB 1.757 65.018 63.200 0.102 0.000 1.041 445 S HN 0.751 nan 8.310 nan 0.000 0.483 446 L N 4.869 126.191 121.223 0.165 0.000 2.260 446 L HA 0.501 4.840 4.340 -0.002 0.000 0.289 446 L C 0.588 177.529 176.870 0.119 0.000 1.057 446 L CA 0.030 54.955 54.840 0.141 0.000 0.811 446 L CB 0.211 42.357 42.059 0.145 0.000 1.184 446 L HN 0.822 nan 8.230 nan 0.000 0.429 447 I N 1.213 121.854 120.570 0.118 0.000 3.854 447 I HA 0.397 4.566 4.170 -0.002 0.000 0.312 447 I C -0.148 176.024 176.117 0.093 0.000 1.273 447 I CA -0.124 61.227 61.300 0.085 0.000 1.298 447 I CB -0.132 37.907 38.000 0.064 0.000 1.071 447 I HN 0.694 nan 8.210 nan 0.000 0.428 448 N N -0.303 118.479 118.700 0.136 0.000 3.185 448 N HA 0.049 4.788 4.740 -0.002 0.000 0.238 448 N C -0.271 175.317 175.510 0.130 0.000 1.451 448 N CA -0.150 52.977 53.050 0.129 0.000 0.888 448 N CB 0.329 38.903 38.487 0.145 0.000 1.413 448 N HN -0.008 nan 8.380 nan 0.000 0.511 449 D N -1.502 118.958 120.400 0.099 0.000 2.393 449 D HA -0.195 4.444 4.640 -0.002 0.000 0.220 449 D C 0.664 176.984 176.300 0.034 0.000 0.974 449 D CA 1.395 55.434 54.000 0.064 0.000 0.931 449 D CB 0.124 40.953 40.800 0.047 0.000 0.889 449 D HN 0.684 nan 8.370 nan 0.000 0.512 450 Q N -2.114 117.713 119.800 0.045 0.000 2.081 450 Q HA 0.209 4.548 4.340 -0.002 0.000 0.220 450 Q C -1.085 174.727 176.000 -0.313 0.000 0.775 450 Q CA -0.458 55.271 55.803 -0.123 0.000 0.983 450 Q CB 0.661 29.299 28.738 -0.168 0.000 1.188 450 Q HN 0.229 nan 8.270 nan 0.000 0.458 451 W N 0.144 121.445 121.300 0.001 0.000 2.785 451 W HA 0.609 5.267 4.660 -0.002 0.000 0.333 451 W C -0.893 175.630 176.519 0.007 0.000 1.062 451 W CA -0.661 56.681 57.345 -0.004 0.000 1.233 451 W CB 1.682 31.129 29.460 -0.021 0.000 1.413 451 W HN -0.308 nan 8.180 nan 0.000 0.489 452 V N 3.718 123.774 119.914 0.237 0.000 2.588 452 V HA 0.499 4.618 4.120 -0.002 0.000 0.304 452 V C -0.522 175.670 176.094 0.164 0.000 1.042 452 V CA -1.113 61.280 62.300 0.154 0.000 0.877 452 V CB 1.687 33.556 31.823 0.076 0.000 0.996 452 V HN 0.284 nan 8.190 nan 0.000 0.425 453 V N 3.604 123.594 119.914 0.127 0.000 2.472 453 V HA 0.780 4.899 4.120 -0.002 0.000 0.290 453 V C 0.225 176.359 176.094 0.066 0.000 1.037 453 V CA 0.171 62.535 62.300 0.108 0.000 0.908 453 V CB 1.535 33.411 31.823 0.090 0.000 0.985 453 V HN 0.973 nan 8.190 nan 0.000 0.454 454 S N 2.435 118.159 115.700 0.041 0.000 2.843 454 S HA 0.846 5.315 4.470 -0.002 0.000 0.301 454 S C -0.779 173.777 174.600 -0.072 0.000 1.206 454 S CA 0.101 58.290 58.200 -0.019 0.000 0.875 454 S CB 1.591 64.764 63.200 -0.046 0.000 1.248 454 S HN 1.150 nan 8.310 nan 0.000 0.555 455 A N 0.644 123.367 122.820 -0.161 0.000 2.310 455 A HA 0.747 5.065 4.320 -0.002 0.000 0.299 455 A C 1.141 178.522 177.584 -0.338 0.000 1.147 455 A CA 0.186 52.063 52.037 -0.265 0.000 0.818 455 A CB 0.466 19.236 19.000 -0.384 0.000 1.096 455 A HN 1.351 nan 8.150 nan 0.000 0.495 456 A N 1.158 123.712 122.820 -0.443 0.000 1.972 456 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 456 A C 1.738 179.019 177.584 -0.505 0.000 1.169 456 A CA 1.742 53.415 52.037 -0.607 0.000 0.635 456 A CB -0.980 17.297 19.000 -1.205 0.000 0.810 456 A HN 1.073 nan 8.150 nan 0.000 0.446 457 H N -2.187 116.666 119.070 -0.361 0.000 2.546 457 H HA -0.025 4.530 4.556 -0.002 0.000 0.277 457 H C 1.302 176.691 175.328 0.103 0.000 1.004 457 H CA 1.219 57.265 56.048 -0.002 0.000 1.231 457 H CB -0.633 29.201 29.762 0.120 0.000 1.382 457 H HN 0.403 nan 8.280 nan 0.000 0.580 458 c N 1.293 119.760 118.600 -0.221 0.000 2.573 458 c HA 0.065 4.634 4.570 -0.002 0.000 0.273 458 c C 0.886 175.095 174.090 0.198 0.000 1.346 458 c CA -0.679 55.683 56.329 0.055 0.000 1.702 458 c CB -2.480 39.982 42.510 -0.079 0.000 1.751 458 c HN 0.522 nan 8.230 nan 0.000 0.583 459 Y N 2.862 123.178 120.300 0.026 0.000 2.702 459 Y HA 0.250 4.799 4.550 -0.001 0.000 0.336 459 Y C 0.421 176.330 175.900 0.015 0.000 1.235 459 Y CA 0.964 59.086 58.100 0.036 0.000 1.492 459 Y CB 0.178 38.655 38.460 0.028 0.000 1.308 459 Y HN 0.251 nan 8.280 nan 0.000 0.589 460 K N 2.617 122.485 120.400 -0.887 0.000 2.562 460 K HA 0.151 4.470 4.320 -0.002 0.000 0.267 460 K C 0.421 176.523 176.600 -0.830 0.000 0.938 460 K CA -0.054 55.847 56.287 -0.643 0.000 0.840 460 K CB 1.998 34.233 32.500 -0.442 0.000 1.390 460 K HN 0.645 nan 8.250 nan 0.000 0.428 461 S N 0.909 116.358 115.700 -0.418 0.000 2.382 461 S HA -0.042 4.426 4.470 -0.002 0.000 0.228 461 S C 0.753 175.243 174.600 -0.183 0.000 1.027 461 S CA 0.698 58.766 58.200 -0.219 0.000 0.991 461 S CB 0.039 63.214 63.200 -0.041 0.000 0.823 461 S HN 0.408 nan 8.310 nan 0.000 0.469 462 R N 0.950 121.346 120.500 -0.173 0.000 2.360 462 R HA 0.631 4.970 4.340 -0.002 0.000 0.318 462 R C -1.226 174.999 176.300 -0.125 0.000 0.950 462 R CA -0.314 55.712 56.100 -0.123 0.000 0.837 462 R CB 1.143 31.390 30.300 -0.089 0.000 1.165 462 R HN 0.399 nan 8.270 nan 0.000 0.458 463 I N 1.999 122.511 120.570 -0.097 0.000 2.582 463 I HA 0.277 4.445 4.170 -0.002 0.000 0.292 463 I C -0.256 175.819 176.117 -0.070 0.000 1.066 463 I CA -0.742 60.526 61.300 -0.053 0.000 1.053 463 I CB 2.761 40.740 38.000 -0.035 0.000 1.241 463 I HN 0.280 nan 8.210 nan 0.000 0.421 464 Q N 5.387 125.135 119.800 -0.086 0.000 2.331 464 Q HA 0.552 4.891 4.340 -0.002 0.000 0.267 464 Q C -1.696 174.210 176.000 -0.157 0.000 1.006 464 Q CA -0.655 55.078 55.803 -0.117 0.000 0.818 464 Q CB 2.351 31.002 28.738 -0.145 0.000 1.276 464 Q HN 0.510 nan 8.270 nan 0.000 0.450 465 V N 4.546 124.387 119.914 -0.122 0.000 2.509 465 V HA 0.513 4.632 4.120 -0.002 0.000 0.284 465 V C 0.210 176.237 176.094 -0.112 0.000 1.047 465 V CA -0.386 61.846 62.300 -0.113 0.000 0.952 465 V CB 1.350 33.137 31.823 -0.060 0.000 0.988 465 V HN 0.813 nan 8.190 nan 0.000 0.469 469 G N 0.219 109.098 108.800 0.130 0.000 2.249 469 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.273 469 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.273 469 G C 0.006 174.998 174.900 0.154 0.000 1.036 469 G CA 0.195 45.364 45.100 0.116 0.000 0.824 469 G HN 0.465 nan 8.290 nan 0.000 0.504 470 E N -1.215 119.112 120.200 0.210 0.000 2.283 470 E HA 0.501 4.849 4.350 -0.002 0.000 0.271 470 E C 0.812 177.650 176.600 0.397 0.000 1.031 470 E CA -0.602 55.942 56.400 0.239 0.000 0.868 470 E CB 1.405 31.159 29.700 0.090 0.000 1.094 470 E HN 0.474 nan 8.360 nan 0.000 0.401 471 H N 1.656 120.881 119.070 0.258 0.000 2.006 471 H HA 0.113 4.668 4.556 -0.002 0.000 0.189 471 H C -0.262 175.268 175.328 0.337 0.000 0.887 471 H CA -0.039 56.175 56.048 0.276 0.000 0.958 471 H CB 0.957 30.799 29.762 0.133 0.000 1.163 471 H HN 0.443 nan 8.280 nan 0.000 0.364 472 N N 1.443 120.258 118.700 0.192 0.000 2.527 472 N HA 0.121 4.860 4.740 -0.002 0.000 0.236 472 N C 0.648 176.143 175.510 -0.025 0.000 0.999 472 N CA -0.160 52.941 53.050 0.085 0.000 0.935 472 N CB 0.695 39.248 38.487 0.109 0.000 1.132 472 N HN 0.187 nan 8.380 nan 0.000 0.511 473 I N 3.112 123.550 120.570 -0.220 0.000 2.657 473 I HA -0.146 4.022 4.170 -0.002 0.000 0.261 473 I C 0.951 176.924 176.117 -0.240 0.000 1.212 473 I CA 1.068 62.070 61.300 -0.497 0.000 1.453 473 I CB -0.114 37.212 38.000 -1.124 0.000 1.092 473 I HN 0.659 nan 8.210 nan 0.000 0.452 474 N N -0.883 117.749 118.700 -0.113 0.000 2.236 474 N HA 0.154 4.893 4.740 -0.002 0.000 0.196 474 N C -0.262 175.245 175.510 -0.005 0.000 1.114 474 N CA 0.218 53.238 53.050 -0.049 0.000 0.859 474 N CB 1.584 40.055 38.487 -0.027 0.000 0.982 474 N HN 0.127 nan 8.380 nan 0.000 0.493 475 V N 1.455 121.376 119.914 0.012 0.000 2.668 475 V HA 0.329 4.447 4.120 -0.002 0.000 0.304 475 V C -0.856 175.265 176.094 0.046 0.000 1.071 475 V CA -0.757 61.562 62.300 0.031 0.000 0.894 475 V CB 2.087 33.928 31.823 0.032 0.000 1.008 475 V HN -0.036 nan 8.190 nan 0.000 0.425 476 L N 5.998 127.247 121.223 0.044 0.000 2.678 476 L HA 0.195 4.534 4.340 -0.002 0.000 0.276 476 L C 1.155 178.031 176.870 0.010 0.000 1.142 476 L CA 0.345 55.201 54.840 0.027 0.000 0.961 476 L CB 0.389 42.447 42.059 -0.001 0.000 1.291 476 L HN 0.774 nan 8.230 nan 0.000 0.476 477 E N 2.182 122.394 120.200 0.020 0.000 2.502 477 E HA 0.030 4.379 4.350 -0.002 0.000 0.194 477 E C 1.625 178.220 176.600 -0.008 0.000 1.062 477 E CA 0.558 56.969 56.400 0.019 0.000 0.867 477 E CB 0.259 29.989 29.700 0.049 0.000 0.888 477 E HN 0.981 nan 8.360 nan 0.000 0.510 478 G N 2.331 111.108 108.800 -0.039 0.000 2.498 478 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.229 478 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.229 478 G C 0.542 175.397 174.900 -0.076 0.000 1.156 478 G CA 0.429 45.492 45.100 -0.063 0.000 0.680 478 G HN 0.450 nan 8.290 nan 0.000 0.512 479 D N 2.075 122.448 120.400 -0.045 0.000 3.072 479 D HA 0.471 5.110 4.640 -0.002 0.000 0.250 479 D C 0.311 176.592 176.300 -0.031 0.000 1.304 479 D CA 0.086 54.062 54.000 -0.039 0.000 0.861 479 D CB 0.031 40.821 40.800 -0.016 0.000 1.062 479 D HN 0.570 nan 8.370 nan 0.000 0.481 480 E N -0.185 119.966 120.200 -0.082 0.000 2.263 480 E HA 0.474 4.823 4.350 -0.002 0.000 0.264 480 E C -0.477 176.045 176.600 -0.130 0.000 0.923 480 E CA -0.820 55.553 56.400 -0.046 0.000 0.802 480 E CB 1.710 31.426 29.700 0.028 0.000 1.228 480 E HN 0.054 nan 8.360 nan 0.000 0.417 481 Q N 1.203 121.022 119.800 0.031 0.000 2.325 481 Q HA 0.405 4.743 4.340 -0.002 0.000 0.270 481 Q C -1.233 174.963 176.000 0.327 0.000 1.020 481 Q CA -0.675 55.156 55.803 0.048 0.000 0.785 481 Q CB 1.313 30.081 28.738 0.050 0.000 1.259 481 Q HN 0.347 nan 8.270 nan 0.000 0.452 482 F N 2.357 122.290 119.950 -0.028 0.000 2.361 482 F HA 0.429 4.954 4.527 -0.002 0.000 0.364 482 F C -0.079 175.699 175.800 -0.037 0.000 1.117 482 F CA -1.228 56.751 58.000 -0.037 0.000 1.071 482 F CB 1.090 40.066 39.000 -0.038 0.000 1.188 482 F HN 0.141 nan 8.300 nan 0.000 0.464 483 V N 3.603 123.596 119.914 0.131 0.000 2.604 483 V HA 0.418 4.537 4.120 -0.002 0.000 0.305 483 V C -0.025 176.066 176.094 -0.005 0.000 1.043 483 V CA -1.133 61.193 62.300 0.044 0.000 0.888 483 V CB 1.957 33.787 31.823 0.011 0.000 0.995 483 V HN 0.496 nan 8.190 nan 0.000 0.429 484 N N 1.911 120.600 118.700 -0.019 0.000 2.424 484 N HA 0.551 5.289 4.740 -0.002 0.000 0.257 484 N C 0.058 175.528 175.510 -0.067 0.000 1.250 484 N CA -0.171 52.852 53.050 -0.044 0.000 0.946 484 N CB 1.258 39.723 38.487 -0.036 0.000 1.175 484 N HN 0.941 nan 8.380 nan 0.000 0.477 485 A N 0.137 122.912 122.820 -0.075 0.000 2.320 485 A HA 0.570 4.889 4.320 -0.002 0.000 0.287 485 A C 0.848 178.379 177.584 -0.089 0.000 1.181 485 A CA -0.195 51.786 52.037 -0.093 0.000 0.831 485 A CB 0.226 19.176 19.000 -0.083 0.000 1.102 485 A HN 0.728 nan 8.150 nan 0.000 0.513 486 A N 3.100 125.849 122.820 -0.119 0.000 1.887 486 A HA 0.252 4.571 4.320 -0.002 0.000 0.212 486 A C 0.959 178.498 177.584 -0.076 0.000 1.198 486 A CA 0.940 52.916 52.037 -0.101 0.000 0.628 486 A CB 0.073 18.993 19.000 -0.134 0.000 0.847 486 A HN 0.693 nan 8.150 nan 0.000 0.449 487 K N -0.255 120.082 120.400 -0.105 0.000 2.378 487 K HA 0.666 4.985 4.320 -0.002 0.000 0.252 487 K C -1.750 174.863 176.600 0.022 0.000 0.931 487 K CA -0.241 56.032 56.287 -0.024 0.000 0.794 487 K CB 2.246 34.740 32.500 -0.010 0.000 1.181 487 K HN 0.233 nan 8.250 nan 0.000 0.425 488 I N 4.471 125.110 120.570 0.115 0.000 2.420 488 I HA 0.366 4.535 4.170 -0.002 0.000 0.282 488 I C -0.631 175.654 176.117 0.280 0.000 1.019 488 I CA -0.581 60.834 61.300 0.190 0.000 1.130 488 I CB 1.095 39.198 38.000 0.171 0.000 1.262 488 I HN 0.401 nan 8.210 nan 0.000 0.454 489 I N 6.731 127.473 120.570 0.286 0.000 2.390 489 I HA 0.309 4.478 4.170 -0.002 0.000 0.283 489 I C 0.048 176.370 176.117 0.340 0.000 1.016 489 I CA -0.642 60.835 61.300 0.295 0.000 1.151 489 I CB 0.847 39.021 38.000 0.290 0.000 1.293 489 I HN 0.472 nan 8.210 nan 0.000 0.458 490 K N 4.018 124.564 120.400 0.244 0.000 2.202 490 K HA 0.216 4.535 4.320 -0.002 0.000 0.264 490 K C 0.286 177.009 176.600 0.205 0.000 1.010 490 K CA -0.692 55.696 56.287 0.169 0.000 0.940 490 K CB 0.669 33.198 32.500 0.048 0.000 0.983 490 K HN 0.470 nan 8.250 nan 0.000 0.475 491 H N 2.710 121.719 119.070 -0.101 0.000 3.001 491 H HA -0.022 4.533 4.556 -0.002 0.000 0.334 491 H C -1.797 173.478 175.328 -0.088 0.000 1.034 491 H CA -1.011 54.802 56.048 -0.392 0.000 1.420 491 H CB 1.051 30.440 29.762 -0.622 0.000 1.405 491 H HN 0.347 nan 8.280 nan 0.000 0.593 492 P HA -0.129 nan 4.420 nan 0.000 0.217 492 P C 0.744 178.100 177.300 0.093 0.000 1.148 492 P CA 1.195 64.279 63.100 -0.026 0.000 0.828 492 P CB 0.334 31.982 31.700 -0.086 0.000 0.783 493 N N -1.248 117.622 118.700 0.283 0.000 2.320 493 N HA 0.061 4.799 4.740 -0.002 0.000 0.237 493 N C -0.558 175.058 175.510 0.176 0.000 1.129 493 N CA -0.520 52.665 53.050 0.225 0.000 0.854 493 N CB -0.678 37.942 38.487 0.222 0.000 1.083 493 N HN -0.020 nan 8.380 nan 0.000 0.504 494 F N 1.427 121.407 119.950 0.049 0.000 2.543 494 F HA 0.201 4.728 4.527 -0.001 0.000 0.375 494 F C 0.145 175.927 175.800 -0.029 0.000 1.075 494 F CA -0.815 57.168 58.000 -0.028 0.000 1.225 494 F CB 0.454 39.441 39.000 -0.021 0.000 1.099 494 F HN -0.064 nan 8.300 nan 0.000 0.561 495 D N 6.596 126.618 120.400 -0.630 0.000 2.440 495 D HA 0.259 4.898 4.640 -0.002 0.000 0.239 495 D C 0.940 176.730 176.300 -0.850 0.000 1.084 495 D CA -0.346 53.277 54.000 -0.628 0.000 0.843 495 D CB 1.068 41.703 40.800 -0.275 0.000 1.097 495 D HN 0.705 nan 8.370 nan 0.000 0.531 496 R N 2.231 122.222 120.500 -0.847 0.000 2.073 496 R HA -0.092 4.247 4.340 -0.002 0.000 0.234 496 R C 1.606 177.732 176.300 -0.290 0.000 1.134 496 R CA 0.742 56.526 56.100 -0.527 0.000 0.952 496 R CB 0.159 30.269 30.300 -0.316 0.000 0.850 496 R HN 0.264 nan 8.270 nan 0.000 0.433 497 K N 0.176 120.426 120.400 -0.250 0.000 2.147 497 K HA -0.084 4.235 4.320 -0.002 0.000 0.205 497 K C 2.036 178.509 176.600 -0.212 0.000 1.049 497 K CA 1.887 58.056 56.287 -0.196 0.000 0.936 497 K CB -0.269 32.137 32.500 -0.155 0.000 0.722 497 K HN 0.401 nan 8.250 nan 0.000 0.446 498 T N -2.370 112.056 114.554 -0.214 0.000 3.022 498 T HA 0.193 4.541 4.350 -0.002 0.000 0.250 498 T C 1.006 175.576 174.700 -0.217 0.000 1.060 498 T CA -0.116 61.863 62.100 -0.201 0.000 1.013 498 T CB -0.032 68.757 68.868 -0.133 0.000 0.982 498 T HN 0.194 nan 8.240 nan 0.000 0.508 499 L N 0.092 121.203 121.223 -0.186 0.000 4.232 499 L HA -0.174 4.165 4.340 -0.002 0.000 0.415 499 L C 0.086 177.015 176.870 0.098 0.000 1.168 499 L CA 0.112 54.924 54.840 -0.046 0.000 0.966 499 L CB -2.465 39.410 42.059 -0.307 0.000 2.052 499 L HN 0.357 nan 8.230 nan 0.000 0.887 500 N N 1.524 120.247 118.700 0.039 0.000 2.529 500 N HA 0.264 5.003 4.740 -0.002 0.000 0.278 500 N C 0.717 176.300 175.510 0.121 0.000 1.146 500 N CA 0.189 53.281 53.050 0.070 0.000 0.980 500 N CB 0.432 38.922 38.487 0.005 0.000 1.124 500 N HN 0.219 nan 8.380 nan 0.000 0.458 501 N N 0.802 119.540 118.700 0.064 0.000 2.758 501 N HA -0.277 4.461 4.740 -0.002 0.000 0.248 501 N C -1.031 174.431 175.510 -0.080 0.000 1.076 501 N CA 0.387 53.364 53.050 -0.123 0.000 0.696 501 N CB -1.825 36.475 38.487 -0.312 0.000 0.979 501 N HN 0.711 nan 8.380 nan 0.000 0.550 502 N N 0.524 119.223 118.700 -0.001 0.000 2.819 502 N HA 0.333 5.072 4.740 -0.002 0.000 0.284 502 N C -0.502 174.843 175.510 -0.274 0.000 1.196 502 N CA -0.043 52.934 53.050 -0.122 0.000 1.114 502 N CB 0.234 38.788 38.487 0.112 0.000 1.437 502 N HN 0.397 nan 8.380 nan 0.000 0.518 503 I N 2.388 122.729 120.570 -0.382 0.000 2.722 503 I HA 0.365 4.533 4.170 -0.002 0.000 0.292 503 I C -1.703 174.323 176.117 -0.152 0.000 1.267 503 I CA -0.736 60.386 61.300 -0.297 0.000 1.036 503 I CB 2.039 39.742 38.000 -0.495 0.000 1.281 503 I HN 0.315 nan 8.210 nan 0.000 0.423 504 M N 7.230 126.833 119.600 0.005 0.000 2.631 504 M HA 0.626 5.105 4.480 -0.002 0.000 0.288 504 M C -2.233 174.213 176.300 0.243 0.000 1.260 504 M CA -0.689 54.700 55.300 0.147 0.000 0.842 504 M CB 2.466 35.093 32.600 0.045 0.000 1.743 504 M HN 0.539 nan 8.290 nan 0.000 0.461 505 L N 3.380 124.786 121.223 0.305 0.000 2.408 505 L HA 0.637 4.976 4.340 -0.002 0.000 0.268 505 L C -1.416 175.648 176.870 0.322 0.000 0.986 505 L CA -0.660 54.365 54.840 0.309 0.000 0.820 505 L CB 2.420 44.633 42.059 0.255 0.000 1.303 505 L HN 0.653 nan 8.230 nan 0.000 0.411 506 I N 2.828 123.562 120.570 0.273 0.000 2.436 506 I HA 0.368 4.536 4.170 -0.002 0.000 0.289 506 I C -0.410 175.604 176.117 -0.172 0.000 1.010 506 I CA -0.614 60.732 61.300 0.077 0.000 1.098 506 I CB 2.133 40.144 38.000 0.018 0.000 1.266 506 I HN 0.468 nan 8.210 nan 0.000 0.434 507 K N 7.081 127.169 120.400 -0.520 0.000 2.211 507 K HA 0.555 4.874 4.320 -0.002 0.000 0.275 507 K C -0.836 175.449 176.600 -0.526 0.000 1.024 507 K CA -0.589 55.054 56.287 -1.074 0.000 0.887 507 K CB 1.028 32.725 32.500 -1.338 0.000 1.084 507 K HN 0.560 nan 8.250 nan 0.000 0.463 508 L N 2.944 123.904 121.223 -0.437 0.000 2.417 508 L HA 0.055 4.394 4.340 -0.002 0.000 0.268 508 L C 1.700 178.445 176.870 -0.209 0.000 1.158 508 L CA -0.261 54.436 54.840 -0.238 0.000 0.819 508 L CB 1.267 43.229 42.059 -0.162 0.000 1.112 508 L HN 0.814 nan 8.230 nan 0.000 0.458 509 S N -0.507 115.113 115.700 -0.133 0.000 2.507 509 S HA -0.004 4.464 4.470 -0.002 0.000 0.235 509 S C 0.543 175.094 174.600 -0.081 0.000 0.988 509 S CA 0.071 58.211 58.200 -0.101 0.000 0.944 509 S CB -0.104 63.056 63.200 -0.067 0.000 0.762 509 S HN 0.622 nan 8.310 nan 0.000 0.526 510 S N 1.293 116.946 115.700 -0.079 0.000 2.550 510 S HA 0.596 5.065 4.470 -0.002 0.000 0.270 510 S C -3.131 171.436 174.600 -0.055 0.000 1.145 510 S CA -1.234 56.934 58.200 -0.055 0.000 0.852 510 S CB 1.830 65.011 63.200 -0.033 0.000 1.119 510 S HN 0.053 nan 8.310 nan 0.000 0.465 511 P HA 0.322 nan 4.420 nan 0.000 0.274 511 P C -0.671 176.623 177.300 -0.011 0.000 1.237 511 P CA -0.598 62.488 63.100 -0.024 0.000 0.793 511 P CB 0.395 32.090 31.700 -0.008 0.000 0.977 512 V N -1.473 118.443 119.914 0.002 0.000 2.834 512 V HA 0.562 4.681 4.120 -0.002 0.000 0.313 512 V C 0.058 176.162 176.094 0.017 0.000 1.060 512 V CA -1.166 61.141 62.300 0.013 0.000 0.989 512 V CB 1.381 33.219 31.823 0.025 0.000 1.041 512 V HN 0.204 nan 8.190 nan 0.000 0.459 513 K N 3.042 123.451 120.400 0.015 0.000 2.262 513 K HA 0.437 4.756 4.320 -0.002 0.000 0.288 513 K C -0.821 175.792 176.600 0.022 0.000 1.090 513 K CA -0.232 56.064 56.287 0.014 0.000 0.918 513 K CB -0.370 32.133 32.500 0.006 0.000 1.139 513 K HN 0.678 nan 8.250 nan 0.000 0.462 514 L N 4.742 125.981 121.223 0.027 0.000 2.416 514 L HA 0.261 4.600 4.340 -0.002 0.000 0.272 514 L C 0.407 177.293 176.870 0.027 0.000 1.161 514 L CA 0.599 55.459 54.840 0.034 0.000 0.845 514 L CB 0.359 42.441 42.059 0.038 0.000 1.119 514 L HN 1.005 nan 8.230 nan 0.000 0.464 515 N N 1.467 120.185 118.700 0.029 0.000 3.635 515 N HA 0.466 5.205 4.740 -0.002 0.000 0.347 515 N C 0.130 175.655 175.510 0.025 0.000 1.596 515 N CA -0.145 52.919 53.050 0.022 0.000 0.778 515 N CB 0.158 38.654 38.487 0.015 0.000 2.436 515 N HN 0.239 nan 8.380 nan 0.000 0.569 516 A N -0.801 122.030 122.820 0.018 0.000 2.066 516 A HA -0.024 4.294 4.320 -0.002 0.000 0.218 516 A C 1.775 179.368 177.584 0.016 0.000 1.157 516 A CA 1.402 53.449 52.037 0.017 0.000 0.670 516 A CB -0.709 18.296 19.000 0.008 0.000 0.804 516 A HN 0.628 nan 8.150 nan 0.000 0.453 517 R N -1.603 118.907 120.500 0.017 0.000 2.254 517 R HA 0.252 4.590 4.340 -0.002 0.000 0.193 517 R C -0.610 175.709 176.300 0.032 0.000 0.929 517 R CA 0.448 56.559 56.100 0.019 0.000 1.038 517 R CB 0.056 30.368 30.300 0.019 0.000 1.009 517 R HN 0.136 nan 8.270 nan 0.000 0.512 518 V N 2.117 122.055 119.914 0.041 0.000 2.250 518 V HA 0.561 4.680 4.120 -0.002 0.000 0.268 518 V C -0.109 176.024 176.094 0.066 0.000 1.043 518 V CA -0.620 61.714 62.300 0.056 0.000 0.814 518 V CB 0.712 32.567 31.823 0.054 0.000 1.072 518 V HN 0.418 nan 8.190 nan 0.000 0.451 519 A N 2.923 125.795 122.820 0.086 0.000 2.392 519 A HA 0.935 5.254 4.320 -0.002 0.000 0.283 519 A C -0.026 177.649 177.584 0.152 0.000 1.197 519 A CA -0.567 51.534 52.037 0.107 0.000 0.895 519 A CB 1.925 20.992 19.000 0.112 0.000 1.400 519 A HN 0.488 nan 8.150 nan 0.000 0.461 520 T N -1.019 113.617 114.554 0.136 0.000 2.918 520 T HA 0.553 4.902 4.350 -0.002 0.000 0.286 520 T C -1.137 173.617 174.700 0.090 0.000 1.026 520 T CA -0.338 61.834 62.100 0.121 0.000 1.031 520 T CB 1.130 70.044 68.868 0.077 0.000 1.046 520 T HN 1.224 nan 8.240 nan 0.000 0.479 521 V N 2.955 122.868 119.914 -0.001 0.000 2.715 521 V HA 0.864 4.983 4.120 -0.002 0.000 0.310 521 V C 0.019 176.050 176.094 -0.105 0.000 1.054 521 V CA -0.657 61.541 62.300 -0.171 0.000 0.928 521 V CB 1.412 32.881 31.823 -0.589 0.000 1.007 521 V HN 1.180 nan 8.190 nan 0.000 0.437 522 A N 6.255 129.015 122.820 -0.101 0.000 2.354 522 A HA 0.671 4.989 4.320 -0.002 0.000 0.269 522 A C -0.256 177.291 177.584 -0.062 0.000 1.109 522 A CA -0.504 51.497 52.037 -0.060 0.000 0.800 522 A CB 0.225 19.200 19.000 -0.043 0.000 1.045 522 A HN 0.904 nan 8.150 nan 0.000 0.489 523 L N 3.463 124.665 121.223 -0.035 0.000 2.439 523 L HA 0.269 4.608 4.340 -0.002 0.000 0.269 523 L C -1.618 175.242 176.870 -0.017 0.000 1.179 523 L CA -1.566 53.263 54.840 -0.019 0.000 0.828 523 L CB 0.519 42.575 42.059 -0.006 0.000 1.106 523 L HN 0.551 nan 8.230 nan 0.000 0.467 524 P HA 0.040 nan 4.420 nan 0.000 0.268 524 P C -0.571 176.727 177.300 -0.003 0.000 1.205 524 P CA -0.307 62.788 63.100 -0.007 0.000 0.771 524 P CB 0.944 32.646 31.700 0.003 0.000 0.858 528 c N 2.591 121.188 118.600 -0.005 0.000 2.499 528 c HA 0.806 5.375 4.570 -0.002 0.000 0.386 528 c C 1.420 175.502 174.090 -0.012 0.000 1.293 528 c CA 0.095 56.420 56.329 -0.006 0.000 1.884 528 c CB -0.729 41.778 42.510 -0.005 0.000 2.509 528 c HN 1.050 nan 8.230 nan 0.000 0.566 529 A N 5.844 128.653 122.820 -0.018 0.000 2.462 529 A HA 0.528 4.847 4.320 -0.002 0.000 0.243 529 A C -1.880 175.689 177.584 -0.024 0.000 1.076 529 A CA -0.512 51.510 52.037 -0.024 0.000 0.773 529 A CB -0.287 18.692 19.000 -0.035 0.000 1.010 529 A HN 0.739 nan 8.150 nan 0.000 0.493 533 G N 0.649 109.420 108.800 -0.049 0.000 2.195 533 G HA2 -0.060 3.899 3.960 -0.002 0.000 0.224 533 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.224 533 G C 0.415 175.290 174.900 -0.043 0.000 0.990 533 G CA 0.428 45.502 45.100 -0.043 0.000 0.639 533 G HN 1.660 nan 8.290 nan 0.000 0.514 534 T N 3.319 117.844 114.554 -0.048 0.000 2.834 534 T HA 0.424 4.773 4.350 -0.002 0.000 0.298 534 T C 0.352 175.018 174.700 -0.057 0.000 0.966 534 T CA 0.100 62.174 62.100 -0.044 0.000 1.141 534 T CB 1.229 70.070 68.868 -0.046 0.000 0.905 534 T HN 0.260 nan 8.240 nan 0.000 0.535 535 Q N 1.950 121.728 119.800 -0.037 0.000 2.313 535 Q HA 0.301 4.640 4.340 -0.002 0.000 0.266 535 Q C -0.304 175.675 176.000 -0.036 0.000 0.989 535 Q CA 0.012 55.797 55.803 -0.031 0.000 0.890 535 Q CB 0.804 29.543 28.738 0.002 0.000 1.200 535 Q HN 0.749 nan 8.270 nan 0.000 0.396 536 c N 1.945 120.514 118.600 -0.051 0.000 3.044 536 c HA 0.686 5.255 4.570 -0.002 0.000 0.315 536 c C -0.553 173.521 174.090 -0.027 0.000 1.320 536 c CA -0.919 55.377 56.329 -0.055 0.000 1.582 536 c CB 1.388 43.829 42.510 -0.115 0.000 2.039 536 c HN 0.780 nan 8.230 nan 0.000 0.466 537 L N 1.814 123.029 121.223 -0.014 0.000 2.343 537 L HA 0.737 5.076 4.340 -0.002 0.000 0.278 537 L C -0.979 175.885 176.870 -0.011 0.000 0.996 537 L CA -0.045 54.800 54.840 0.009 0.000 0.831 537 L CB 0.518 42.611 42.059 0.056 0.000 1.232 537 L HN 0.605 nan 8.230 nan 0.000 0.413 538 I N 4.096 124.642 120.570 -0.040 0.000 2.460 538 I HA 0.671 4.840 4.170 -0.002 0.000 0.298 538 I C -0.097 175.976 176.117 -0.074 0.000 0.989 538 I CA -0.208 61.072 61.300 -0.034 0.000 1.173 538 I CB 1.932 39.923 38.000 -0.015 0.000 1.338 538 I HN 0.757 nan 8.210 nan 0.000 0.456 539 S N 3.121 118.777 115.700 -0.073 0.000 2.618 539 S HA 1.014 5.483 4.470 -0.002 0.000 0.277 539 S C -0.513 173.963 174.600 -0.206 0.000 1.138 539 S CA -0.689 57.398 58.200 -0.189 0.000 0.844 539 S CB 2.332 65.393 63.200 -0.232 0.000 1.127 539 S HN 1.183 nan 8.310 nan 0.000 0.474 540 G N -0.457 108.114 108.800 -0.382 0.000 2.339 540 G HA2 0.321 4.280 3.960 -0.002 0.000 0.302 540 G HA3 0.321 4.280 3.960 -0.002 0.000 0.302 540 G C -1.258 173.373 174.900 -0.448 0.000 1.425 540 G CA -0.888 43.989 45.100 -0.372 0.000 0.899 540 G HN 0.659 nan 8.290 nan 0.000 0.619 541 W N 1.341 122.559 121.300 -0.136 0.000 3.269 541 W HA 0.397 5.055 4.660 -0.002 0.000 0.413 541 W C 1.089 177.578 176.519 -0.050 0.000 1.057 541 W CA -0.041 57.177 57.345 -0.212 0.000 1.953 541 W CB 0.622 29.755 29.460 -0.545 0.000 1.053 541 W HN 0.802 nan 8.180 nan 0.000 0.753 542 G N 1.123 110.031 108.800 0.181 0.000 2.621 542 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.271 542 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.271 542 G C 0.017 174.984 174.900 0.111 0.000 1.236 542 G CA -0.492 44.718 45.100 0.183 0.000 0.958 542 G HN -0.045 nan 8.290 nan 0.000 0.512 543 N N -0.743 118.018 118.700 0.103 0.000 2.356 543 N HA -0.021 4.717 4.740 -0.002 0.000 0.252 543 N C 1.570 177.106 175.510 0.043 0.000 1.241 543 N CA 0.779 53.871 53.050 0.070 0.000 0.861 543 N CB 0.945 39.469 38.487 0.063 0.000 1.075 543 N HN 0.470 nan 8.380 nan 0.000 0.461 544 T N 0.410 114.983 114.554 0.032 0.000 3.060 544 T HA 0.250 4.599 4.350 -0.002 0.000 0.249 544 T C 0.815 175.523 174.700 0.014 0.000 1.079 544 T CA 0.013 62.123 62.100 0.017 0.000 1.013 544 T CB -0.039 68.835 68.868 0.011 0.000 0.975 544 T HN 0.272 nan 8.240 nan 0.000 0.518 545 L N 1.034 122.267 121.223 0.017 0.000 2.331 545 L HA 0.483 4.822 4.340 -0.002 0.000 0.275 545 L C 1.152 178.026 176.870 0.005 0.000 1.022 545 L CA -0.816 54.030 54.840 0.010 0.000 0.812 545 L CB 1.924 43.989 42.059 0.011 0.000 1.257 545 L HN -0.020 nan 8.230 nan 0.000 0.435 546 S N -0.105 115.594 115.700 -0.002 0.000 2.428 546 S HA -0.054 4.415 4.470 -0.002 0.000 0.230 546 S C 0.605 175.194 174.600 -0.019 0.000 1.014 546 S CA 0.619 58.810 58.200 -0.015 0.000 0.957 546 S CB 0.062 63.251 63.200 -0.019 0.000 0.784 546 S HN 0.615 nan 8.310 nan 0.000 0.499 547 S N -0.363 115.332 115.700 -0.008 0.000 2.619 547 S HA 0.598 5.067 4.470 -0.002 0.000 0.280 547 S C -0.265 174.337 174.600 0.003 0.000 1.150 547 S CA 0.147 58.344 58.200 -0.005 0.000 0.978 547 S CB 0.906 64.104 63.200 -0.004 0.000 1.041 547 S HN 0.770 nan 8.310 nan 0.000 0.485 548 G N 1.824 110.629 108.800 0.007 0.000 2.707 548 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.686 548 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.686 548 G C -1.380 173.529 174.900 0.015 0.000 1.315 548 G CA -0.404 44.702 45.100 0.011 0.000 0.832 548 G HN 1.441 nan 8.290 nan 0.000 0.573 549 V N 1.117 121.043 119.914 0.019 0.000 2.409 549 V HA 0.680 4.799 4.120 -0.002 0.000 0.291 549 V C -0.001 176.110 176.094 0.028 0.000 1.020 549 V CA -0.585 61.731 62.300 0.027 0.000 0.848 549 V CB 1.794 33.634 31.823 0.029 0.000 0.990 549 V HN 0.967 nan 8.190 nan 0.000 0.430 550 N N 3.344 122.064 118.700 0.034 0.000 2.576 550 N HA 0.285 5.024 4.740 -0.002 0.000 0.269 550 N C -0.707 174.832 175.510 0.048 0.000 1.058 550 N CA -0.419 52.651 53.050 0.035 0.000 0.860 550 N CB 1.415 39.918 38.487 0.027 0.000 1.249 550 N HN 0.705 nan 8.380 nan 0.000 0.525 551 E N 3.695 123.930 120.200 0.057 0.000 2.105 551 E HA 0.240 4.589 4.350 -0.002 0.000 0.285 551 E C -1.913 174.729 176.600 0.070 0.000 1.055 551 E CA -1.603 54.844 56.400 0.079 0.000 0.843 551 E CB 0.828 30.585 29.700 0.095 0.000 1.067 551 E HN 0.505 nan 8.360 nan 0.000 0.398 552 P HA 0.037 nan 4.420 nan 0.000 0.272 552 P C -0.301 177.062 177.300 0.104 0.000 1.223 552 P CA -0.218 62.922 63.100 0.068 0.000 0.784 552 P CB 1.327 33.052 31.700 0.042 0.000 0.923 553 D N 0.327 120.772 120.400 0.075 0.000 2.162 553 D HA 0.054 4.693 4.640 -0.002 0.000 0.205 553 D C 0.814 177.192 176.300 0.130 0.000 0.964 553 D CA 1.001 55.043 54.000 0.069 0.000 0.847 553 D CB 0.171 40.995 40.800 0.040 0.000 0.988 553 D HN 0.318 nan 8.370 nan 0.000 0.480 554 L N 1.422 122.676 121.223 0.052 0.000 2.357 554 L HA 0.255 4.593 4.340 -0.002 0.000 0.273 554 L C 0.063 176.811 176.870 -0.203 0.000 1.080 554 L CA -1.085 53.682 54.840 -0.122 0.000 0.803 554 L CB 1.333 43.283 42.059 -0.182 0.000 1.174 554 L HN -0.082 nan 8.230 nan 0.000 0.443 555 L N 2.961 123.903 121.223 -0.468 0.000 2.499 555 L HA 0.049 4.388 4.340 -0.002 0.000 0.273 555 L C 0.051 176.607 176.870 -0.523 0.000 1.195 555 L CA 0.682 55.005 54.840 -0.861 0.000 0.882 555 L CB 0.136 41.710 42.059 -0.807 0.000 1.133 555 L HN 0.506 nan 8.230 nan 0.000 0.483 556 Q N 3.982 123.471 119.800 -0.519 0.000 2.215 556 Q HA 0.495 4.834 4.340 -0.002 0.000 0.256 556 Q C -0.807 174.942 176.000 -0.418 0.000 0.972 556 Q CA -0.407 55.176 55.803 -0.366 0.000 0.889 556 Q CB 1.949 30.531 28.738 -0.259 0.000 1.281 556 Q HN 0.760 nan 8.270 nan 0.000 0.456 557 c N 0.861 119.138 118.600 -0.539 0.000 3.154 557 c HA 0.843 5.412 4.570 -0.002 0.000 0.312 557 c C -1.181 172.491 174.090 -0.697 0.000 1.349 557 c CA -0.561 55.398 56.329 -0.617 0.000 1.518 557 c CB 2.168 44.211 42.510 -0.778 0.000 1.934 557 c HN 0.806 nan 8.230 nan 0.000 0.462 558 L N 1.802 122.777 121.223 -0.413 0.000 2.666 558 L HA 0.465 4.803 4.340 -0.002 0.000 0.259 558 L C -1.933 174.951 176.870 0.022 0.000 0.919 558 L CA 0.081 54.828 54.840 -0.154 0.000 0.927 558 L CB 1.768 43.793 42.059 -0.056 0.000 1.423 558 L HN 0.665 nan 8.230 nan 0.000 0.426 559 D N 4.490 124.992 120.400 0.169 0.000 2.274 559 D HA 0.738 5.376 4.640 -0.002 0.000 0.239 559 D C -0.625 175.786 176.300 0.185 0.000 1.104 559 D CA 0.084 54.181 54.000 0.162 0.000 0.840 559 D CB 2.068 42.989 40.800 0.203 0.000 1.100 559 D HN 0.797 nan 8.370 nan 0.000 0.477 560 A N 3.662 126.513 122.820 0.053 0.000 2.549 560 A HA 0.700 5.019 4.320 -0.002 0.000 0.297 560 A C -2.858 174.608 177.584 -0.196 0.000 1.061 560 A CA -1.267 50.710 52.037 -0.100 0.000 0.690 560 A CB 2.563 21.468 19.000 -0.159 0.000 1.287 560 A HN 0.256 nan 8.150 nan 0.000 0.402 561 P HA 0.536 nan 4.420 nan 0.000 0.283 561 P C -0.998 176.160 177.300 -0.236 0.000 1.278 561 P CA -0.498 62.468 63.100 -0.223 0.000 0.834 561 P CB 0.938 32.519 31.700 -0.200 0.000 1.150 562 L N 1.322 122.447 121.223 -0.165 0.000 2.319 562 L HA 0.192 4.531 4.340 -0.002 0.000 0.280 562 L C 0.368 177.170 176.870 -0.112 0.000 1.099 562 L CA -0.157 54.598 54.840 -0.141 0.000 0.828 562 L CB -0.396 41.601 42.059 -0.103 0.000 1.150 562 L HN 0.221 nan 8.230 nan 0.000 0.442 563 L N 6.074 127.239 121.223 -0.098 0.000 2.399 563 L HA 0.464 4.802 4.340 -0.002 0.000 0.266 563 L C -1.865 174.986 176.870 -0.032 0.000 1.114 563 L CA -2.078 52.723 54.840 -0.064 0.000 0.804 563 L CB 0.011 42.040 42.059 -0.050 0.000 1.146 563 L HN 0.428 nan 8.230 nan 0.000 0.451 564 P HA 0.093 nan 4.420 nan 0.000 0.268 564 P C 0.189 177.494 177.300 0.008 0.000 1.205 564 P CA -0.252 62.844 63.100 -0.006 0.000 0.771 564 P CB 0.569 32.267 31.700 -0.003 0.000 0.858 565 Q N 3.403 123.211 119.800 0.013 0.000 2.197 565 Q HA -0.226 4.113 4.340 -0.002 0.000 0.207 565 Q C 1.889 177.910 176.000 0.035 0.000 0.984 565 Q CA 2.340 58.160 55.803 0.027 0.000 0.869 565 Q CB -0.940 27.814 28.738 0.025 0.000 0.906 565 Q HN 0.564 nan 8.270 nan 0.000 0.426 566 A N 0.247 123.083 122.820 0.025 0.000 1.902 566 A HA -0.187 4.131 4.320 -0.002 0.000 0.217 566 A C 1.767 179.369 177.584 0.029 0.000 1.181 566 A CA 1.750 53.803 52.037 0.026 0.000 0.623 566 A CB -0.555 18.456 19.000 0.018 0.000 0.818 566 A HN 0.411 nan 8.150 nan 0.000 0.443 567 D N -0.865 119.550 120.400 0.024 0.000 2.183 567 D HA -0.104 4.535 4.640 -0.002 0.000 0.203 567 D C 1.941 178.265 176.300 0.040 0.000 0.969 567 D CA 1.146 55.160 54.000 0.022 0.000 0.842 567 D CB -0.499 40.309 40.800 0.013 0.000 0.957 567 D HN 0.451 nan 8.370 nan 0.000 0.484 568 c N 1.222 119.857 118.600 0.059 0.000 2.453 568 c HA -0.105 4.464 4.570 -0.002 0.000 0.277 568 c C 2.529 176.711 174.090 0.154 0.000 1.262 568 c CA 0.863 57.258 56.329 0.110 0.000 1.718 568 c CB -0.766 41.798 42.510 0.091 0.000 2.031 568 c HN 0.303 nan 8.230 nan 0.000 0.480 569 E N 0.476 120.743 120.200 0.112 0.000 2.106 569 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 569 E C 2.335 178.991 176.600 0.094 0.000 0.984 569 E CA 1.261 57.733 56.400 0.120 0.000 0.806 569 E CB -0.247 29.503 29.700 0.082 0.000 0.750 569 E HN 0.732 nan 8.360 nan 0.000 0.458 570 A N 0.822 123.673 122.820 0.051 0.000 1.972 570 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 570 A C 2.265 179.832 177.584 -0.028 0.000 1.169 570 A CA 1.510 53.556 52.037 0.015 0.000 0.635 570 A CB -0.257 18.746 19.000 0.005 0.000 0.810 570 A HN 0.118 nan 8.150 nan 0.000 0.446 571 S N -1.802 113.858 115.700 -0.066 0.000 2.395 571 S HA 0.016 4.485 4.470 -0.002 0.000 0.225 571 S C -0.109 174.215 174.600 -0.460 0.000 1.027 571 S CA 0.700 58.725 58.200 -0.290 0.000 0.965 571 S CB -0.245 62.743 63.200 -0.354 0.000 0.812 571 S HN 0.623 nan 8.310 nan 0.000 0.482 572 Y N 0.924 121.289 120.300 0.109 0.000 2.584 572 Y HA 0.405 4.953 4.550 -0.002 0.000 0.358 572 Y C -2.997 172.973 175.900 0.116 0.000 1.028 572 Y CA -2.978 55.216 58.100 0.156 0.000 1.148 572 Y CB 0.085 38.734 38.460 0.316 0.000 1.126 572 Y HN 0.006 nan 8.280 nan 0.000 0.658 573 P HA 0.055 nan 4.420 nan 0.000 0.261 573 P C 1.058 178.419 177.300 0.103 0.000 1.183 573 P CA 1.646 64.809 63.100 0.105 0.000 0.761 573 P CB 0.702 32.435 31.700 0.055 0.000 0.785 574 G N 3.176 112.028 108.800 0.088 0.000 2.189 574 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.267 574 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.267 574 G C 0.895 175.833 174.900 0.064 0.000 0.975 574 G CA 0.345 45.482 45.100 0.061 0.000 0.644 574 G HN 0.559 nan 8.290 nan 0.000 0.537 575 K N -0.562 119.910 120.400 0.119 0.000 2.353 575 K HA 0.311 4.630 4.320 -0.002 0.000 0.195 575 K C 0.558 177.266 176.600 0.179 0.000 1.031 575 K CA -0.122 56.223 56.287 0.096 0.000 1.079 575 K CB 0.743 33.289 32.500 0.078 0.000 0.857 575 K HN 0.315 nan 8.250 nan 0.000 0.535 576 I N 2.193 122.884 120.570 0.202 0.000 2.342 576 I HA 0.134 4.303 4.170 -0.002 0.000 0.291 576 I C 0.529 176.722 176.117 0.127 0.000 1.010 576 I CA 0.020 61.439 61.300 0.199 0.000 1.308 576 I CB 1.062 39.176 38.000 0.189 0.000 1.400 576 I HN -0.089 nan 8.210 nan 0.000 0.488 577 T N 4.161 118.789 114.554 0.124 0.000 2.937 577 T HA 0.196 4.545 4.350 -0.002 0.000 0.283 577 T C 1.135 175.879 174.700 0.073 0.000 1.012 577 T CA -0.547 61.603 62.100 0.083 0.000 0.997 577 T CB 1.432 70.349 68.868 0.082 0.000 1.136 577 T HN 0.637 nan 8.240 nan 0.000 0.551 578 D N 0.270 120.697 120.400 0.046 0.000 2.363 578 D HA -0.083 4.556 4.640 -0.002 0.000 0.220 578 D C 0.470 176.791 176.300 0.035 0.000 0.994 578 D CA 0.418 54.437 54.000 0.031 0.000 0.890 578 D CB -0.013 40.792 40.800 0.008 0.000 0.906 578 D HN 0.230 nan 8.370 nan 0.000 0.530 579 N N 0.017 118.752 118.700 0.058 0.000 2.276 579 N HA 0.182 4.921 4.740 -0.002 0.000 0.212 579 N C -0.034 175.570 175.510 0.156 0.000 1.127 579 N CA 0.136 53.248 53.050 0.104 0.000 0.834 579 N CB 0.699 39.268 38.487 0.136 0.000 1.014 579 N HN 0.340 nan 8.380 nan 0.000 0.491 580 M N -0.056 119.617 119.600 0.121 0.000 2.591 580 M HA 0.463 4.942 4.480 -0.002 0.000 0.306 580 M C -1.074 175.275 176.300 0.082 0.000 1.190 580 M CA -0.876 54.495 55.300 0.118 0.000 0.889 580 M CB 3.532 36.219 32.600 0.145 0.000 1.728 580 M HN -0.302 nan 8.290 nan 0.000 0.458 581 V N 1.040 120.996 119.914 0.071 0.000 2.891 581 V HA 0.482 4.601 4.120 -0.002 0.000 0.304 581 V C -1.539 174.596 176.094 0.068 0.000 1.171 581 V CA -0.550 61.781 62.300 0.052 0.000 0.943 581 V CB 2.025 33.868 31.823 0.034 0.000 1.037 581 V HN 1.042 nan 8.190 nan 0.000 0.427 582 c N 5.308 123.933 118.600 0.041 0.000 2.388 582 c HA 0.713 5.282 4.570 -0.002 0.000 0.362 582 c C 0.184 174.283 174.090 0.015 0.000 1.266 582 c CA -0.436 55.929 56.329 0.060 0.000 2.028 582 c CB 0.767 43.307 42.510 0.051 0.000 2.440 582 c HN 0.668 nan 8.230 nan 0.000 0.547 583 V N 4.673 124.619 119.914 0.053 0.000 2.380 583 V HA 0.304 4.423 4.120 -0.002 0.000 0.272 583 V C -0.637 175.403 176.094 -0.091 0.000 1.011 583 V CA -0.205 62.003 62.300 -0.155 0.000 0.826 583 V CB -0.020 31.466 31.823 -0.562 0.000 1.040 583 V HN 0.699 nan 8.190 nan 0.000 0.441 584 F N 3.441 123.412 119.950 0.034 0.000 2.396 584 F HA 0.415 4.941 4.527 -0.002 0.000 0.343 584 F C 1.313 177.128 175.800 0.025 0.000 1.104 584 F CA -0.555 57.460 58.000 0.025 0.000 1.161 584 F CB 1.180 40.192 39.000 0.021 0.000 1.146 584 F HN 0.270 nan 8.300 nan 0.000 0.522 585 L N 1.503 122.828 121.223 0.168 0.000 2.376 585 L HA -0.097 4.241 4.340 -0.002 0.000 0.219 585 L C 1.439 178.370 176.870 0.101 0.000 1.133 585 L CA 0.966 55.867 54.840 0.102 0.000 0.816 585 L CB -0.384 41.713 42.059 0.062 0.000 0.933 585 L HN 0.649 nan 8.230 nan 0.000 0.449 586 E N 0.253 120.532 120.200 0.132 0.000 2.371 586 E HA 0.152 4.501 4.350 -0.002 0.000 0.194 586 E C 0.860 177.500 176.600 0.066 0.000 1.012 586 E CA 0.533 56.980 56.400 0.079 0.000 0.860 586 E CB 0.042 29.776 29.700 0.056 0.000 0.811 586 E HN 0.327 nan 8.360 nan 0.000 0.502 587 G N 1.855 110.720 108.800 0.109 0.000 3.402 587 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.686 587 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.686 587 G C -0.908 174.017 174.900 0.041 0.000 0.983 587 G CA -0.443 44.706 45.100 0.082 0.000 0.821 587 G HN 0.134 nan 8.290 nan 0.000 0.500 588 K N 0.586 121.013 120.400 0.045 0.000 6.677 588 K HA -0.023 4.296 4.320 -0.002 0.000 0.638 588 K C -0.144 176.577 176.600 0.202 0.000 2.505 588 K CA 1.754 58.107 56.287 0.109 0.000 1.869 588 K CB 0.019 32.583 32.500 0.106 0.000 1.896 588 K HN 1.106 nan 8.250 nan 0.000 0.278 589 D N -0.401 120.084 120.400 0.140 0.000 2.807 589 D HA 0.197 4.836 4.640 -0.002 0.000 0.279 589 D C -0.985 175.373 176.300 0.097 0.000 1.247 589 D CA 0.141 54.223 54.000 0.136 0.000 0.749 589 D CB 1.000 41.863 40.800 0.104 0.000 1.264 589 D HN 0.350 nan 8.370 nan 0.000 0.421 590 S N -0.352 115.412 115.700 0.107 0.000 2.661 590 S HA 0.770 5.239 4.470 -0.002 0.000 0.265 590 S C 0.205 174.827 174.600 0.037 0.000 1.225 590 S CA -0.450 57.793 58.200 0.073 0.000 0.986 590 S CB 1.467 64.720 63.200 0.088 0.000 1.008 590 S HN 0.775 nan 8.310 nan 0.000 0.565 591 c N -0.890 117.734 118.600 0.040 0.000 3.272 591 c HA 0.473 5.042 4.570 -0.002 0.000 0.363 591 c C -1.495 172.637 174.090 0.070 0.000 1.514 591 c CA -0.546 55.809 56.329 0.043 0.000 1.185 591 c CB 0.657 43.192 42.510 0.041 0.000 1.716 591 c HN 0.964 nan 8.230 nan 0.000 0.440 592 Q N 0.862 120.708 119.800 0.077 0.000 2.320 592 Q HA 0.399 4.738 4.340 -0.002 0.000 0.311 592 Q C 0.982 177.067 176.000 0.143 0.000 1.083 592 Q CA 2.202 58.068 55.803 0.105 0.000 1.001 592 Q CB -0.013 28.781 28.738 0.094 0.000 1.074 592 Q HN 1.591 nan 8.270 nan 0.000 0.379 593 G N 2.736 111.637 108.800 0.169 0.000 2.218 593 G HA2 -0.205 3.753 3.960 -0.002 0.000 0.216 593 G HA3 -0.205 3.753 3.960 -0.002 0.000 0.216 593 G C 0.447 175.512 174.900 0.274 0.000 0.994 593 G CA 0.092 45.331 45.100 0.232 0.000 0.637 593 G HN 0.604 nan 8.290 nan 0.000 0.505 594 D N 0.882 121.390 120.400 0.179 0.000 2.346 594 D HA 0.217 4.856 4.640 -0.002 0.000 0.206 594 D C 1.329 177.695 176.300 0.110 0.000 1.001 594 D CA 0.590 54.677 54.000 0.145 0.000 0.871 594 D CB 0.171 41.027 40.800 0.093 0.000 0.943 594 D HN 0.303 nan 8.370 nan 0.000 0.518 595 S N -0.414 115.352 115.700 0.110 0.000 2.593 595 S HA 0.269 4.738 4.470 -0.002 0.000 0.300 595 S C 1.511 176.110 174.600 -0.002 0.000 1.267 595 S CA 0.984 59.242 58.200 0.098 0.000 1.065 595 S CB 0.635 63.993 63.200 0.263 0.000 0.807 595 S HN 0.501 nan 8.310 nan 0.000 0.499 596 G N 2.697 111.487 108.800 -0.016 0.000 2.241 596 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.244 596 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.244 596 G C 0.457 175.373 174.900 0.026 0.000 0.998 596 G CA -0.048 45.025 45.100 -0.044 0.000 0.621 596 G HN 1.131 nan 8.290 nan 0.000 0.519 597 G N 1.102 109.942 108.800 0.066 0.000 2.667 597 G HA2 0.540 4.499 3.960 -0.002 0.000 0.250 597 G HA3 0.540 4.499 3.960 -0.002 0.000 0.250 597 G C -1.681 173.287 174.900 0.113 0.000 1.212 597 G CA -0.011 45.146 45.100 0.095 0.000 0.874 597 G HN 0.395 nan 8.290 nan 0.000 0.561 598 P HA 0.355 nan 4.420 nan 0.000 0.279 598 P C -0.880 176.460 177.300 0.067 0.000 1.252 598 P CA -0.473 62.689 63.100 0.104 0.000 0.811 598 P CB 1.942 33.744 31.700 0.171 0.000 1.035 599 V N 2.499 122.412 119.914 -0.003 0.000 2.398 599 V HA 0.148 4.267 4.120 -0.002 0.000 0.282 599 V C 0.013 176.056 176.094 -0.085 0.000 1.014 599 V CA -0.625 61.620 62.300 -0.092 0.000 0.838 599 V CB 1.789 33.461 31.823 -0.253 0.000 1.018 599 V HN 0.245 nan 8.190 nan 0.000 0.432 600 V N 3.951 123.830 119.914 -0.057 0.000 2.370 600 V HA 0.421 4.539 4.120 -0.002 0.000 0.279 600 V C -0.046 176.016 176.094 -0.053 0.000 1.029 600 V CA -0.325 61.927 62.300 -0.079 0.000 0.870 600 V CB 1.353 33.121 31.823 -0.091 0.000 0.984 600 V HN 0.946 nan 8.190 nan 0.000 0.451 601 c N 4.819 123.382 118.600 -0.062 0.000 2.340 601 c HA 0.522 5.091 4.570 -0.002 0.000 0.323 601 c C 0.522 174.590 174.090 -0.036 0.000 1.260 601 c CA -1.147 55.154 56.329 -0.046 0.000 1.464 601 c CB 0.295 42.770 42.510 -0.058 0.000 2.156 601 c HN 0.949 nan 8.230 nan 0.000 0.476 602 N N 1.779 120.467 118.700 -0.020 0.000 2.738 602 N HA -0.173 4.565 4.740 -0.002 0.000 0.249 602 N C 1.035 176.534 175.510 -0.019 0.000 1.047 602 N CA 1.717 54.759 53.050 -0.014 0.000 0.707 602 N CB -1.224 37.253 38.487 -0.016 0.000 0.937 602 N HN 1.686 nan 8.380 nan 0.000 0.545 603 G N -1.231 107.557 108.800 -0.020 0.000 2.175 603 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.265 603 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.265 603 G C 0.072 174.928 174.900 -0.074 0.000 0.979 603 G CA 1.244 46.324 45.100 -0.033 0.000 0.663 603 G HN 0.631 nan 8.290 nan 0.000 0.533 610 Q N 2.221 121.989 119.800 -0.054 0.000 2.391 610 Q HA 0.502 4.841 4.340 -0.002 0.000 0.211 610 Q C 0.605 176.597 176.000 -0.013 0.000 0.908 610 Q CA 0.844 56.628 55.803 -0.032 0.000 0.920 610 Q CB 1.681 30.386 28.738 -0.055 0.000 1.056 610 Q HN 0.763 nan 8.270 nan 0.000 0.523 611 G N 0.125 108.910 108.800 -0.025 0.000 2.690 611 G HA2 0.657 4.616 3.960 -0.002 0.000 0.291 611 G HA3 0.657 4.616 3.960 -0.002 0.000 0.291 611 G C -1.361 173.594 174.900 0.091 0.000 1.403 611 G CA -0.590 44.526 45.100 0.026 0.000 0.864 611 G HN 0.014 nan 8.290 nan 0.000 0.480 612 I N 0.896 121.573 120.570 0.178 0.000 2.466 612 I HA 0.262 4.431 4.170 -0.002 0.000 0.289 612 I C -0.032 176.232 176.117 0.246 0.000 1.026 612 I CA -1.081 60.319 61.300 0.168 0.000 1.078 612 I CB 2.261 40.300 38.000 0.065 0.000 1.249 612 I HN 0.119 nan 8.210 nan 0.000 0.429 613 V N 5.603 125.651 119.914 0.223 0.000 2.493 613 V HA 0.006 4.125 4.120 -0.002 0.000 0.292 613 V C 1.054 177.107 176.094 -0.068 0.000 1.016 613 V CA 0.793 63.065 62.300 -0.046 0.000 1.097 613 V CB 0.701 32.544 31.823 0.032 0.000 0.947 613 V HN 1.061 nan 8.190 nan 0.000 0.479 614 S N 4.359 119.935 115.700 -0.208 0.000 3.313 614 S HA 0.314 4.783 4.470 -0.002 0.000 0.247 614 S C 0.196 174.871 174.600 0.125 0.000 1.058 614 S CA -0.172 58.085 58.200 0.096 0.000 0.794 614 S CB 0.793 64.123 63.200 0.218 0.000 0.842 614 S HN 0.850 nan 8.310 nan 0.000 0.526 615 W N 0.507 121.685 121.300 -0.203 0.000 2.923 615 W HA 0.688 5.347 4.660 -0.001 0.000 0.373 615 W C -0.432 175.959 176.519 -0.215 0.000 1.205 615 W CA -0.716 56.517 57.345 -0.188 0.000 1.180 615 W CB 0.538 29.893 29.460 -0.176 0.000 1.477 615 W HN 0.772 nan 8.180 nan 0.000 0.581 616 G N -0.213 108.714 108.800 0.212 0.000 2.328 616 G HA2 0.374 4.332 3.960 -0.002 0.000 0.295 616 G HA3 0.374 4.332 3.960 -0.002 0.000 0.295 616 G C -2.696 172.450 174.900 0.410 0.000 1.413 616 G CA -0.770 44.388 45.100 0.095 0.000 0.817 616 G HN 0.919 nan 8.290 nan 0.000 0.546 620 c N 0.638 119.176 118.600 -0.103 0.000 3.327 620 c HA 0.764 5.333 4.570 -0.002 0.000 0.192 620 c C -0.451 173.625 174.090 -0.023 0.000 1.603 620 c CA -0.433 55.878 56.329 -0.030 0.000 1.222 620 c CB -1.933 40.573 42.510 -0.007 0.000 1.981 620 c HN 0.639 nan 8.230 nan 0.000 0.563 621 L N -0.222 120.998 121.223 -0.005 0.000 3.150 621 L HA 0.268 4.607 4.340 -0.002 0.000 0.231 621 L C -2.951 173.940 176.870 0.034 0.000 0.994 621 L CA -1.039 53.794 54.840 -0.011 0.000 1.050 621 L CB 1.476 43.490 42.059 -0.075 0.000 1.506 621 L HN -0.095 nan 8.230 nan 0.000 0.420 622 P HA 0.204 nan 4.420 nan 0.000 0.271 622 P C -0.608 176.715 177.300 0.038 0.000 1.218 622 P CA 0.323 63.450 63.100 0.044 0.000 0.780 622 P CB 0.381 32.102 31.700 0.035 0.000 0.901 623 D N 0.151 120.567 120.400 0.026 0.000 2.983 623 D HA -0.172 4.467 4.640 -0.002 0.000 0.225 623 D C -0.454 175.801 176.300 -0.076 0.000 1.174 623 D CA 0.977 54.966 54.000 -0.019 0.000 0.831 623 D CB -1.461 39.323 40.800 -0.026 0.000 1.104 623 D HN 0.519 nan 8.370 nan 0.000 0.421 624 N N 0.659 119.358 118.700 -0.002 0.000 2.703 624 N HA 0.136 4.874 4.740 -0.002 0.000 0.283 624 N C -2.573 173.044 175.510 0.179 0.000 1.851 624 N CA -0.643 52.432 53.050 0.042 0.000 0.826 624 N CB 1.964 40.559 38.487 0.180 0.000 1.239 624 N HN 0.127 nan 8.380 nan 0.000 0.495 625 P HA 0.086 nan 4.420 nan 0.000 0.273 625 P C 0.570 177.949 177.300 0.133 0.000 1.250 625 P CA 0.061 63.251 63.100 0.150 0.000 0.793 625 P CB 1.007 32.772 31.700 0.108 0.000 1.011 626 G N -0.149 108.688 108.800 0.062 0.000 2.483 626 G HA2 0.409 4.367 3.960 -0.002 0.000 0.248 626 G HA3 0.409 4.367 3.960 -0.002 0.000 0.248 626 G C -0.530 174.193 174.900 -0.295 0.000 1.248 626 G CA -0.379 44.626 45.100 -0.158 0.000 0.838 626 G HN 0.337 nan 8.290 nan 0.000 0.566 627 V N 1.947 121.378 119.914 -0.806 0.000 2.483 627 V HA 0.496 4.614 4.120 -0.002 0.000 0.295 627 V C -0.919 174.702 176.094 -0.789 0.000 1.035 627 V CA -0.631 61.170 62.300 -0.831 0.000 0.896 627 V CB 1.010 31.782 31.823 -1.752 0.000 0.986 627 V HN 0.625 nan 8.190 nan 0.000 0.447 628 Y N 0.502 120.640 120.300 -0.270 0.000 2.536 628 Y HA 0.485 5.034 4.550 -0.002 0.000 0.347 628 Y C 0.689 176.564 175.900 -0.042 0.000 1.000 628 Y CA -1.024 57.001 58.100 -0.125 0.000 1.051 628 Y CB 1.763 40.173 38.460 -0.083 0.000 1.259 628 Y HN 0.510 nan 8.280 nan 0.000 0.468 629 T N 2.608 117.249 114.554 0.145 0.000 2.799 629 T HA 0.067 4.416 4.350 -0.002 0.000 0.296 629 T C 0.076 174.869 174.700 0.154 0.000 0.947 629 T CA -0.458 61.717 62.100 0.126 0.000 1.141 629 T CB -0.027 68.861 68.868 0.034 0.000 0.891 629 T HN 0.360 nan 8.240 nan 0.000 0.533 630 K N 4.111 124.623 120.400 0.187 0.000 2.237 630 K HA 0.137 4.456 4.320 -0.002 0.000 0.283 630 K C 1.088 177.839 176.600 0.252 0.000 1.080 630 K CA -0.314 56.073 56.287 0.166 0.000 0.965 630 K CB -0.021 32.554 32.500 0.126 0.000 1.098 630 K HN 0.384 nan 8.250 nan 0.000 0.434 631 V N 3.689 123.718 119.914 0.192 0.000 2.469 631 V HA -0.330 3.789 4.120 -0.002 0.000 0.251 631 V C 2.263 178.492 176.094 0.224 0.000 1.064 631 V CA 1.857 64.297 62.300 0.232 0.000 1.066 631 V CB -0.916 30.979 31.823 0.120 0.000 0.667 631 V HN 1.013 nan 8.190 nan 0.000 0.461 632 c N 0.201 118.874 118.600 0.121 0.000 2.430 632 c HA -0.048 4.521 4.570 -0.002 0.000 0.288 632 c C 1.966 176.075 174.090 0.032 0.000 1.448 632 c CA 0.484 56.853 56.329 0.066 0.000 1.784 632 c CB -1.707 40.820 42.510 0.028 0.000 1.776 632 c HN 0.581 nan 8.230 nan 0.000 0.547 633 N N -0.480 118.218 118.700 -0.004 0.000 2.336 633 N HA 0.134 4.872 4.740 -0.002 0.000 0.189 633 N C 0.165 175.416 175.510 -0.432 0.000 1.113 633 N CA 0.556 53.460 53.050 -0.243 0.000 0.858 633 N CB -0.158 38.091 38.487 -0.396 0.000 0.970 633 N HN 0.768 nan 8.380 nan 0.000 0.471 634 Y N -1.267 119.102 120.300 0.115 0.000 2.675 634 Y HA 0.250 4.799 4.550 -0.002 0.000 0.248 634 Y C 1.696 177.726 175.900 0.217 0.000 1.161 634 Y CA -0.267 57.964 58.100 0.219 0.000 1.203 634 Y CB 0.265 38.890 38.460 0.274 0.000 1.262 634 Y HN -0.220 nan 8.280 nan 0.000 0.544 635 V N 0.245 120.280 119.914 0.202 0.000 2.282 635 V HA -0.319 3.800 4.120 -0.002 0.000 0.249 635 V C 1.793 177.939 176.094 0.088 0.000 1.057 635 V CA 2.382 64.753 62.300 0.120 0.000 1.032 635 V CB -0.216 31.642 31.823 0.058 0.000 0.645 635 V HN 0.449 nan 8.190 nan 0.000 0.447 636 D N -1.342 119.117 120.400 0.098 0.000 2.097 636 D HA -0.224 4.415 4.640 -0.002 0.000 0.197 636 D C 1.846 178.198 176.300 0.086 0.000 0.984 636 D CA 1.661 55.701 54.000 0.067 0.000 0.826 636 D CB -0.230 40.609 40.800 0.066 0.000 0.973 636 D HN 0.673 nan 8.370 nan 0.000 0.460 637 W N 2.071 123.398 121.300 0.046 0.000 2.374 637 W HA -0.103 4.556 4.660 -0.002 0.000 0.288 637 W C 2.025 178.545 176.519 0.001 0.000 1.218 637 W CA 0.947 58.322 57.345 0.050 0.000 1.245 637 W CB -0.321 29.243 29.460 0.174 0.000 1.126 637 W HN -0.131 nan 8.180 nan 0.000 0.545 638 I N 0.334 120.822 120.570 -0.137 0.000 2.163 638 I HA -0.338 3.831 4.170 -0.002 0.000 0.240 638 I C 2.545 178.387 176.117 -0.459 0.000 1.081 638 I CA 1.671 62.735 61.300 -0.393 0.000 1.353 638 I CB -0.882 37.065 38.000 -0.089 0.000 1.054 638 I HN 0.003 nan 8.210 nan 0.000 0.407 639 Q N 0.617 120.257 119.800 -0.267 0.000 2.096 639 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 639 Q C 1.790 177.616 176.000 -0.290 0.000 0.982 639 Q CA 1.754 57.407 55.803 -0.249 0.000 0.850 639 Q CB -0.170 28.486 28.738 -0.136 0.000 0.901 639 Q HN 0.492 nan 8.270 nan 0.000 0.422 640 D N -0.339 119.893 120.400 -0.281 0.000 2.117 640 D HA -0.094 4.545 4.640 -0.002 0.000 0.198 640 D C 1.875 177.964 176.300 -0.351 0.000 0.982 640 D CA 1.427 55.275 54.000 -0.255 0.000 0.828 640 D CB -0.325 40.368 40.800 -0.178 0.000 0.967 640 D HN 0.190 nan 8.370 nan 0.000 0.464 641 T N 1.082 115.293 114.554 -0.572 0.000 2.788 641 T HA -0.042 4.307 4.350 -0.002 0.000 0.268 641 T C 2.222 176.564 174.700 -0.598 0.000 1.044 641 T CA 0.501 62.238 62.100 -0.606 0.000 1.139 641 T CB -0.089 68.215 68.868 -0.939 0.000 0.867 641 T HN 0.160 nan 8.240 nan 0.000 0.454 642 I N 1.254 121.355 120.570 -0.781 0.000 2.252 642 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 642 I C 2.937 178.837 176.117 -0.362 0.000 1.102 642 I CA 0.964 61.709 61.300 -0.925 0.000 1.385 642 I CB -0.481 36.923 38.000 -0.993 0.000 1.064 642 I HN 0.192 nan 8.210 nan 0.000 0.414 643 A N 0.851 123.507 122.820 -0.273 0.000 1.877 643 A HA -0.172 4.146 4.320 -0.002 0.000 0.216 643 A C 2.476 180.013 177.584 -0.078 0.000 1.186 643 A CA 1.977 53.932 52.037 -0.135 0.000 0.620 643 A CB -0.863 18.062 19.000 -0.125 0.000 0.822 643 A HN 0.427 nan 8.150 nan 0.000 0.443 644 A N -1.040 121.721 122.820 -0.100 0.000 2.119 644 A HA 0.057 4.375 4.320 -0.002 0.000 0.217 644 A C 1.157 178.746 177.584 0.009 0.000 1.153 644 A CA 0.560 52.570 52.037 -0.045 0.000 0.692 644 A CB -0.239 18.724 19.000 -0.060 0.000 0.799 644 A HN 0.577 nan 8.150 nan 0.000 0.458 645 N N 0.000 118.726 118.700 0.043 0.000 1.763 645 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 645 N CA 0.000 53.158 53.050 0.179 0.000 0.885 645 N CB 0.000 38.672 38.487 0.308 0.000 1.341 645 N HN 0.000 nan 8.380 nan 0.000 0.667