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 3dpq_1_F DATA FIRST_RESID 389 DATA SEQUENCE VLLLDVTPLS LGIETMGGVM TTLIAKNTTI PTKHSQVFST AEDNQSAVTI DATA SEQUENCE HVLQGERKRA ADNKSLGQFN LDGINPAPRG MPQIEVTFDI DADGILHVSA DATA SEQUENCE KDKNSGKEQK ITIKASSGLN EDEIQKMVRD AEANAEADRK FEELVQTRNQ DATA SEQUENCE GDHLLHSTRK QVEEAGDKLP ADDKTAIESA LTALETALKG EDKAAIEAKM DATA SEQUENCE QELAQVSQKL MEIA 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 389 V HA 0.000 nan 4.120 nan 0.000 0.244 389 V C 0.000 176.095 176.094 0.001 0.000 1.182 389 V CA 0.000 62.301 62.300 0.001 0.000 1.235 389 V CB 0.000 31.824 31.823 0.002 0.000 1.184 390 L N 1.485 122.709 121.223 0.001 0.000 2.731 390 L HA 0.557 4.897 4.340 -0.000 0.000 0.240 390 L C 0.279 177.150 176.870 0.002 0.000 1.120 390 L CA 0.433 55.274 54.840 0.001 0.000 0.913 390 L CB 0.921 42.980 42.059 0.001 0.000 1.213 390 L HN 0.650 nan 8.230 nan 0.000 0.515 391 L N 1.189 122.413 121.223 0.002 0.000 2.385 391 L HA 0.673 5.013 4.340 -0.000 0.000 0.273 391 L C -1.781 175.091 176.870 0.002 0.000 0.990 391 L CA -0.677 54.164 54.840 0.002 0.000 0.821 391 L CB 2.513 44.573 42.059 0.002 0.000 1.279 391 L HN -0.115 nan 8.230 nan 0.000 0.412 392 L N 4.318 125.542 121.223 0.003 0.000 2.516 392 L HA 0.467 4.807 4.340 -0.000 0.000 0.267 392 L C -1.185 175.688 176.870 0.004 0.000 0.957 392 L CA -0.153 54.689 54.840 0.003 0.000 0.860 392 L CB 1.775 43.836 42.059 0.003 0.000 1.265 392 L HN 0.566 nan 8.230 nan 0.000 0.403 393 D N 3.602 124.004 120.400 0.004 0.000 2.374 393 D HA 0.412 5.052 4.640 -0.000 0.000 0.240 393 D C -0.247 176.057 176.300 0.006 0.000 1.229 393 D CA 0.277 54.279 54.000 0.004 0.000 0.895 393 D CB 0.611 41.413 40.800 0.002 0.000 1.046 393 D HN 0.358 nan 8.370 nan 0.000 0.498 394 V N 0.833 120.751 119.914 0.007 0.000 3.181 394 V HA 0.721 4.841 4.120 -0.000 0.000 0.314 394 V C 0.125 176.227 176.094 0.014 0.000 1.173 394 V CA -0.909 61.397 62.300 0.011 0.000 1.052 394 V CB 1.412 33.241 31.823 0.010 0.000 1.123 394 V HN 0.437 nan 8.190 nan 0.000 0.454 395 T N -0.374 114.192 114.554 0.020 0.000 2.811 395 T HA 0.469 4.819 4.350 -0.000 0.000 0.309 395 T C -1.509 173.206 174.700 0.026 0.000 1.005 395 T CA -1.258 60.859 62.100 0.028 0.000 0.955 395 T CB 0.855 69.748 68.868 0.042 0.000 0.970 395 T HN 0.752 nan 8.240 nan 0.000 0.496 396 P HA 0.122 nan 4.420 nan 0.000 0.227 396 P C 0.237 177.550 177.300 0.022 0.000 1.161 396 P CA 0.141 63.252 63.100 0.018 0.000 0.788 396 P CB 0.532 32.240 31.700 0.015 0.000 0.822 397 L N -0.752 120.489 121.223 0.030 0.000 2.313 397 L HA 0.352 4.692 4.340 -0.000 0.000 0.268 397 L C 0.542 177.439 176.870 0.046 0.000 1.010 397 L CA -1.014 53.846 54.840 0.035 0.000 0.814 397 L CB 1.716 43.798 42.059 0.038 0.000 1.304 397 L HN -0.279 nan 8.230 nan 0.000 0.441 398 S N 1.578 117.304 115.700 0.044 0.000 2.528 398 S HA 0.458 4.928 4.470 -0.000 0.000 0.277 398 S C -0.283 174.363 174.600 0.076 0.000 1.297 398 S CA -0.416 57.814 58.200 0.050 0.000 1.052 398 S CB 0.353 63.573 63.200 0.034 0.000 0.917 398 S HN 0.245 nan 8.310 nan 0.000 0.492 399 L N 2.677 123.961 121.223 0.102 0.000 2.331 399 L HA 0.837 5.177 4.340 -0.000 0.000 0.275 399 L C 0.820 177.724 176.870 0.057 0.000 1.022 399 L CA -0.201 54.753 54.840 0.190 0.000 0.812 399 L CB 1.729 43.992 42.059 0.341 0.000 1.257 399 L HN 0.877 nan 8.230 nan 0.000 0.435 400 G N 1.846 110.706 108.800 0.100 0.000 2.441 400 G HA2 0.318 4.278 3.960 -0.000 0.000 0.225 400 G HA3 0.318 4.278 3.960 -0.000 0.000 0.225 400 G C -1.198 173.717 174.900 0.025 0.000 1.200 400 G CA 0.080 44.992 45.100 -0.314 0.000 0.947 400 G HN 0.700 nan 8.290 nan 0.000 0.484 401 I N -2.633 117.912 120.570 -0.042 0.000 4.133 401 I HA 0.945 5.115 4.170 -0.000 0.000 0.249 401 I C -0.477 175.672 176.117 0.053 0.000 1.015 401 I CA -0.522 60.802 61.300 0.040 0.000 1.470 401 I CB 1.535 39.489 38.000 -0.075 0.000 1.230 401 I HN 0.916 nan 8.210 nan 0.000 0.396 402 E N 0.342 120.563 120.200 0.035 0.000 2.415 402 E HA 0.706 5.056 4.350 -0.000 0.000 0.255 402 E C -1.074 175.603 176.600 0.128 0.000 0.936 402 E CA -0.246 56.209 56.400 0.092 0.000 0.876 402 E CB 2.140 31.892 29.700 0.087 0.000 1.696 402 E HN 0.915 nan 8.360 nan 0.000 0.435 403 T N -2.096 112.534 114.554 0.127 0.000 2.700 403 T HA 0.267 4.617 4.350 -0.000 0.000 0.307 403 T C -0.756 174.007 174.700 0.105 0.000 1.580 403 T CA -0.876 61.309 62.100 0.141 0.000 0.992 403 T CB 0.667 69.632 68.868 0.162 0.000 1.577 403 T HN 0.647 nan 8.240 nan 0.000 0.496 404 M N 1.624 121.282 119.600 0.098 0.000 2.284 404 M HA 0.370 4.850 4.480 -0.000 0.000 0.351 404 M C 1.383 177.717 176.300 0.056 0.000 1.443 404 M CA 2.337 57.682 55.300 0.076 0.000 1.031 404 M CB -0.490 32.158 32.600 0.079 0.000 1.893 404 M HN 1.601 nan 8.290 nan 0.000 0.456 405 G N 2.503 111.333 108.800 0.049 0.000 2.179 405 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 405 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 405 G C 0.631 175.599 174.900 0.114 0.000 0.990 405 G CA 0.024 45.142 45.100 0.031 0.000 0.646 405 G HN 1.803 nan 8.290 nan 0.000 0.517 406 G N -1.269 107.599 108.800 0.114 0.000 2.298 406 G HA2 0.098 4.057 3.960 -0.000 0.000 0.287 406 G HA3 0.098 4.057 3.960 -0.000 0.000 0.287 406 G C 0.253 175.279 174.900 0.211 0.000 1.075 406 G CA 0.584 45.764 45.100 0.133 0.000 0.960 406 G HN 1.577 nan 8.290 nan 0.000 0.502 407 V N 1.083 121.108 119.914 0.185 0.000 2.863 407 V HA 0.731 4.851 4.120 -0.000 0.000 0.307 407 V C 0.841 177.022 176.094 0.145 0.000 1.061 407 V CA -0.606 61.819 62.300 0.208 0.000 1.024 407 V CB 2.003 33.919 31.823 0.154 0.000 1.049 407 V HN 0.556 nan 8.190 nan 0.000 0.471 408 M N 2.387 122.067 119.600 0.132 0.000 2.227 408 M HA 0.471 4.951 4.480 -0.000 0.000 0.335 408 M C -0.670 175.688 176.300 0.097 0.000 1.053 408 M CA 0.012 55.371 55.300 0.099 0.000 0.973 408 M CB 1.377 34.020 32.600 0.071 0.000 1.623 408 M HN 0.801 nan 8.290 nan 0.000 0.434 409 T N 2.437 117.055 114.554 0.106 0.000 2.950 409 T HA 0.616 4.966 4.350 -0.000 0.000 0.288 409 T C -0.837 173.900 174.700 0.061 0.000 1.035 409 T CA -0.481 61.680 62.100 0.102 0.000 1.028 409 T CB 1.832 70.808 68.868 0.180 0.000 1.109 409 T HN 0.652 nan 8.240 nan 0.000 0.514 410 T N 2.781 117.359 114.554 0.041 0.000 2.890 410 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 410 T C 0.528 175.241 174.700 0.022 0.000 0.993 410 T CA -0.639 61.463 62.100 0.003 0.000 0.979 410 T CB 1.082 69.957 68.868 0.010 0.000 0.967 410 T HN 0.168 nan 8.240 nan 0.000 0.441 411 L N 2.369 123.571 121.223 -0.034 0.000 2.056 411 L HA 0.400 4.740 4.340 -0.000 0.000 0.202 411 L C 0.932 177.868 176.870 0.109 0.000 1.086 411 L CA 1.296 56.235 54.840 0.165 0.000 0.758 411 L CB -0.590 41.393 42.059 -0.126 0.000 0.912 411 L HN 0.609 nan 8.230 nan 0.000 0.446 412 I N 0.458 121.057 120.570 0.047 0.000 2.304 412 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 412 I C 0.078 176.221 176.117 0.043 0.000 1.018 412 I CA -0.348 60.995 61.300 0.071 0.000 1.260 412 I CB 1.230 39.328 38.000 0.164 0.000 1.390 412 I HN 0.064 nan 8.210 nan 0.000 0.475 413 A N 6.815 129.645 122.820 0.016 0.000 2.305 413 A HA 0.438 4.758 4.320 -0.000 0.000 0.322 413 A C 0.024 177.618 177.584 0.018 0.000 1.187 413 A CA -0.827 51.217 52.037 0.011 0.000 0.825 413 A CB 0.572 19.568 19.000 -0.008 0.000 1.164 413 A HN 0.831 nan 8.150 nan 0.000 0.498 414 K N 2.156 122.569 120.400 0.021 0.000 2.547 414 K HA -0.153 4.167 4.320 -0.000 0.000 0.275 414 K C -0.181 176.427 176.600 0.014 0.000 1.001 414 K CA 1.500 57.799 56.287 0.020 0.000 1.111 414 K CB -0.580 31.930 32.500 0.017 0.000 0.832 414 K HN 0.797 nan 8.250 nan 0.000 0.485 415 N N 0.427 119.136 118.700 0.016 0.000 2.776 415 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 415 N C -1.214 174.302 175.510 0.010 0.000 1.111 415 N CA 0.785 53.842 53.050 0.012 0.000 0.711 415 N CB -1.095 37.396 38.487 0.008 0.000 1.065 415 N HN 0.740 nan 8.380 nan 0.000 0.556 416 T N 0.932 115.495 114.554 0.015 0.000 2.817 416 T HA 0.301 4.650 4.350 -0.000 0.000 0.293 416 T C 0.996 175.706 174.700 0.016 0.000 0.964 416 T CA -0.273 61.835 62.100 0.013 0.000 1.085 416 T CB 1.004 69.882 68.868 0.017 0.000 0.921 416 T HN 0.253 nan 8.240 nan 0.000 0.502 417 T N 1.507 116.068 114.554 0.011 0.000 2.900 417 T HA 0.462 4.812 4.350 -0.000 0.000 0.307 417 T C 0.485 175.194 174.700 0.015 0.000 1.065 417 T CA -0.870 61.236 62.100 0.011 0.000 1.105 417 T CB -0.024 68.849 68.868 0.008 0.000 0.979 417 T HN 0.601 nan 8.240 nan 0.000 0.544 418 I N -0.601 119.976 120.570 0.012 0.000 2.664 418 I HA 0.725 4.895 4.170 -0.000 0.000 0.308 418 I C -2.498 173.625 176.117 0.010 0.000 0.984 418 I CA -2.896 58.411 61.300 0.012 0.000 1.213 418 I CB 0.726 38.730 38.000 0.006 0.000 1.379 418 I HN 0.418 nan 8.210 nan 0.000 0.501 419 P HA 0.406 nan 4.420 nan 0.000 0.276 419 P C -0.686 176.629 177.300 0.025 0.000 1.244 419 P CA -0.275 62.833 63.100 0.013 0.000 0.801 419 P CB 1.332 33.039 31.700 0.010 0.000 1.006 420 T N -1.191 113.384 114.554 0.035 0.000 2.792 420 T HA 0.641 4.991 4.350 -0.000 0.000 0.303 420 T C -1.808 172.943 174.700 0.085 0.000 1.310 420 T CA -0.747 61.386 62.100 0.056 0.000 1.007 420 T CB 1.485 70.386 68.868 0.056 0.000 1.335 420 T HN 0.707 nan 8.240 nan 0.000 0.504 421 K N 1.162 121.631 120.400 0.115 0.000 2.575 421 K HA 0.622 4.942 4.320 -0.000 0.000 0.279 421 K C -2.241 174.506 176.600 0.245 0.000 0.969 421 K CA -0.739 55.648 56.287 0.168 0.000 0.868 421 K CB 1.855 34.434 32.500 0.130 0.000 1.457 421 K HN 0.853 nan 8.250 nan 0.000 0.426 422 H N -0.253 118.902 119.070 0.140 0.000 3.112 422 H HA 0.483 5.039 4.556 -0.000 0.000 0.347 422 H C -1.976 173.438 175.328 0.144 0.000 1.188 422 H CA -0.338 55.778 56.048 0.114 0.000 1.240 422 H CB 1.910 31.719 29.762 0.078 0.000 1.920 422 H HN 0.678 nan 8.280 nan 0.000 0.535 423 S N 3.430 118.868 115.700 -0.438 0.000 2.599 423 S HA 0.680 5.150 4.470 -0.000 0.000 0.294 423 S C -0.962 173.320 174.600 -0.529 0.000 1.094 423 S CA -0.977 57.045 58.200 -0.295 0.000 0.931 423 S CB 2.823 65.988 63.200 -0.058 0.000 1.093 423 S HN 0.696 nan 8.310 nan 0.000 0.488 424 Q N 0.162 119.855 119.800 -0.178 0.000 2.575 424 Q HA 0.605 4.945 4.340 -0.000 0.000 0.290 424 Q C -2.180 173.867 176.000 0.078 0.000 0.963 424 Q CA -0.785 54.969 55.803 -0.081 0.000 0.783 424 Q CB 1.857 30.568 28.738 -0.045 0.000 1.467 424 Q HN 0.613 nan 8.270 nan 0.000 0.402 425 V N 2.377 122.273 119.914 -0.029 0.000 2.435 425 V HA 0.594 4.714 4.120 -0.000 0.000 0.290 425 V C -0.790 175.208 176.094 -0.160 0.000 1.030 425 V CA -0.286 62.028 62.300 0.024 0.000 0.881 425 V CB 0.702 32.518 31.823 -0.013 0.000 0.983 425 V HN 0.566 nan 8.190 nan 0.000 0.445 426 F N 1.479 121.423 119.950 -0.011 0.000 2.679 426 F HA 0.857 5.384 4.527 0.000 0.000 0.341 426 F C 0.587 176.383 175.800 -0.006 0.000 1.095 426 F CA -0.653 57.343 58.000 -0.007 0.000 1.004 426 F CB 2.010 41.007 39.000 -0.005 0.000 1.388 426 F HN 0.544 nan 8.300 nan 0.000 0.505 427 S N -1.466 114.359 115.700 0.209 0.000 2.843 427 S HA 0.586 5.056 4.470 -0.000 0.000 0.301 427 S C -1.411 173.240 174.600 0.084 0.000 1.206 427 S CA -0.404 57.858 58.200 0.103 0.000 0.875 427 S CB 1.004 64.233 63.200 0.048 0.000 1.248 427 S HN 0.785 nan 8.310 nan 0.000 0.555 428 T N 0.302 114.881 114.554 0.042 0.000 2.837 428 T HA 0.710 5.060 4.350 -0.000 0.000 0.285 428 T C 0.952 175.665 174.700 0.021 0.000 0.984 428 T CA -0.081 62.034 62.100 0.025 0.000 1.049 428 T CB 1.302 70.171 68.868 0.002 0.000 0.947 428 T HN 0.831 nan 8.240 nan 0.000 0.472 429 A N 2.038 124.878 122.820 0.033 0.000 2.066 429 A HA 0.169 4.488 4.320 -0.000 0.000 0.218 429 A C 0.853 178.459 177.584 0.036 0.000 1.157 429 A CA 0.599 52.666 52.037 0.051 0.000 0.670 429 A CB -0.184 18.859 19.000 0.072 0.000 0.804 429 A HN 0.817 nan 8.150 nan 0.000 0.453 430 E N 0.723 120.917 120.200 -0.010 0.000 2.356 430 E HA 0.268 4.617 4.350 -0.000 0.000 0.275 430 E C -1.853 174.678 176.600 -0.115 0.000 0.904 430 E CA -0.870 55.475 56.400 -0.093 0.000 0.757 430 E CB 0.973 30.605 29.700 -0.114 0.000 1.232 430 E HN 0.157 nan 8.360 nan 0.000 0.442 431 D N 2.507 122.804 120.400 -0.172 0.000 2.472 431 D HA 0.040 4.680 4.640 -0.000 0.000 0.248 431 D C 0.074 176.310 176.300 -0.106 0.000 1.174 431 D CA 0.603 54.528 54.000 -0.126 0.000 0.883 431 D CB -0.026 40.694 40.800 -0.133 0.000 1.149 431 D HN 0.331 nan 8.370 nan 0.000 0.488 432 N N 1.593 120.253 118.700 -0.067 0.000 2.862 432 N HA -0.208 4.532 4.740 -0.000 0.000 0.246 432 N C -0.496 174.988 175.510 -0.044 0.000 1.111 432 N CA 0.254 53.274 53.050 -0.050 0.000 0.688 432 N CB -1.327 37.129 38.487 -0.052 0.000 1.018 432 N HN 0.658 nan 8.380 nan 0.000 0.556 433 Q N 0.846 120.622 119.800 -0.039 0.000 2.406 433 Q HA 0.324 4.664 4.340 -0.000 0.000 0.242 433 Q C 1.036 177.025 176.000 -0.019 0.000 1.036 433 Q CA -0.087 55.699 55.803 -0.028 0.000 0.904 433 Q CB 0.389 29.113 28.738 -0.023 0.000 1.244 433 Q HN 0.331 nan 8.270 nan 0.000 0.478 434 S N 2.168 117.858 115.700 -0.017 0.000 2.603 434 S HA 0.361 4.831 4.470 -0.000 0.000 0.220 434 S C 0.234 174.826 174.600 -0.013 0.000 0.967 434 S CA 0.158 58.350 58.200 -0.013 0.000 0.920 434 S CB 0.364 63.558 63.200 -0.010 0.000 0.773 434 S HN 0.561 nan 8.310 nan 0.000 0.529 435 A N 0.540 123.349 122.820 -0.017 0.000 2.577 435 A HA 0.633 4.953 4.320 -0.000 0.000 0.297 435 A C -0.825 176.735 177.584 -0.040 0.000 1.060 435 A CA -0.461 51.559 52.037 -0.027 0.000 0.697 435 A CB 1.330 20.315 19.000 -0.024 0.000 1.281 435 A HN 1.150 nan 8.150 nan 0.000 0.402 436 V N -0.692 119.180 119.914 -0.069 0.000 2.656 436 V HA 0.893 5.012 4.120 -0.000 0.000 0.307 436 V C -0.362 175.613 176.094 -0.198 0.000 1.051 436 V CA -0.398 61.841 62.300 -0.101 0.000 0.893 436 V CB 1.489 33.258 31.823 -0.089 0.000 0.999 436 V HN 0.855 nan 8.190 nan 0.000 0.426 437 T N 6.730 121.162 114.554 -0.204 0.000 2.767 437 T HA 0.598 4.948 4.350 -0.000 0.000 0.288 437 T C -0.275 174.158 174.700 -0.445 0.000 0.963 437 T CA -0.120 61.763 62.100 -0.362 0.000 1.019 437 T CB 0.752 69.446 68.868 -0.289 0.000 0.923 437 T HN 0.574 nan 8.240 nan 0.000 0.468 438 I N 4.571 124.718 120.570 -0.704 0.000 2.337 438 I HA 0.239 4.409 4.170 -0.000 0.000 0.285 438 I C 0.042 175.876 176.117 -0.471 0.000 1.041 438 I CA -0.896 60.046 61.300 -0.596 0.000 1.199 438 I CB 0.003 37.516 38.000 -0.810 0.000 1.370 438 I HN 0.649 nan 8.210 nan 0.000 0.470 439 H N 4.316 123.318 119.070 -0.113 0.000 2.594 439 H HA 0.437 4.993 4.556 -0.000 0.000 0.304 439 H C -0.196 175.160 175.328 0.048 0.000 1.068 439 H CA -0.442 55.597 56.048 -0.016 0.000 1.308 439 H CB 1.246 31.001 29.762 -0.011 0.000 1.409 439 H HN 0.247 nan 8.280 nan 0.000 0.460 440 V N 6.131 126.160 119.914 0.191 0.000 2.406 440 V HA 0.263 4.383 4.120 -0.000 0.000 0.272 440 V C 0.002 176.209 176.094 0.189 0.000 1.043 440 V CA -0.506 61.925 62.300 0.218 0.000 0.915 440 V CB 0.419 32.325 31.823 0.139 0.000 0.988 440 V HN 0.553 nan 8.190 nan 0.000 0.466 441 L N 4.378 125.735 121.223 0.224 0.000 2.388 441 L HA 0.654 4.994 4.340 -0.000 0.000 0.264 441 L C -0.495 176.477 176.870 0.170 0.000 0.998 441 L CA -0.531 54.403 54.840 0.156 0.000 0.817 441 L CB 2.187 44.313 42.059 0.113 0.000 1.338 441 L HN 0.608 nan 8.230 nan 0.000 0.414 442 Q N 1.190 121.060 119.800 0.118 0.000 2.333 442 Q HA 0.777 5.117 4.340 -0.000 0.000 0.267 442 Q C -0.755 175.284 176.000 0.065 0.000 1.012 442 Q CA -0.425 55.439 55.803 0.101 0.000 0.824 442 Q CB 2.391 31.181 28.738 0.086 0.000 1.290 442 Q HN 0.877 nan 8.270 nan 0.000 0.449 443 G N 2.021 110.855 108.800 0.056 0.000 2.321 443 G HA2 0.075 4.035 3.960 -0.000 0.000 0.298 443 G HA3 0.075 4.035 3.960 -0.000 0.000 0.298 443 G C -0.770 174.148 174.900 0.030 0.000 1.385 443 G CA -0.531 44.590 45.100 0.035 0.000 0.856 443 G HN 0.533 nan 8.290 nan 0.000 0.584 444 E N -0.300 119.911 120.200 0.019 0.000 2.489 444 E HA 0.134 4.484 4.350 -0.000 0.000 0.204 444 E C 0.845 177.452 176.600 0.011 0.000 1.006 444 E CA -0.127 56.283 56.400 0.016 0.000 0.936 444 E CB 0.558 30.265 29.700 0.011 0.000 1.002 444 E HN 0.273 nan 8.360 nan 0.000 0.488 445 R N 1.362 121.863 120.500 0.003 0.000 2.539 445 R HA 0.131 4.471 4.340 -0.000 0.000 0.275 445 R C 1.271 177.568 176.300 -0.005 0.000 1.077 445 R CA 0.028 56.119 56.100 -0.015 0.000 1.097 445 R CB 0.992 31.270 30.300 -0.036 0.000 1.018 445 R HN -0.039 nan 8.270 nan 0.000 0.483 446 K N 1.608 121.998 120.400 -0.016 0.000 2.284 446 K HA 0.051 4.371 4.320 -0.000 0.000 0.198 446 K C 0.281 176.876 176.600 -0.008 0.000 1.048 446 K CA 0.922 57.231 56.287 0.037 0.000 0.987 446 K CB 0.386 32.947 32.500 0.101 0.000 0.800 446 K HN 0.256 nan 8.250 nan 0.000 0.486 447 R N 1.079 121.446 120.500 -0.221 0.000 2.608 447 R HA 0.226 4.565 4.340 -0.000 0.000 0.277 447 R C 0.104 176.326 176.300 -0.129 0.000 1.341 447 R CA 0.143 56.026 56.100 -0.363 0.000 1.199 447 R CB 0.519 30.452 30.300 -0.611 0.000 1.156 447 R HN 0.246 nan 8.270 nan 0.000 0.558 448 A N 2.221 125.031 122.820 -0.017 0.000 2.283 448 A HA -0.137 4.183 4.320 -0.000 0.000 0.203 448 A C 1.465 179.039 177.584 -0.017 0.000 1.297 448 A CA 1.566 53.611 52.037 0.012 0.000 0.828 448 A CB -0.160 18.873 19.000 0.056 0.000 0.749 448 A HN 0.712 nan 8.150 nan 0.000 0.511 449 A N -1.726 121.061 122.820 -0.055 0.000 2.469 449 A HA 0.372 4.692 4.320 -0.000 0.000 0.245 449 A C 0.875 178.421 177.584 -0.064 0.000 1.221 449 A CA 0.586 52.587 52.037 -0.060 0.000 0.946 449 A CB 0.305 19.265 19.000 -0.067 0.000 1.049 449 A HN 0.353 nan 8.150 nan 0.000 0.529 450 D N -0.393 119.966 120.400 -0.068 0.000 2.474 450 D HA 0.103 4.743 4.640 -0.000 0.000 0.213 450 D C -0.140 176.140 176.300 -0.033 0.000 1.120 450 D CA -0.065 53.898 54.000 -0.061 0.000 0.836 450 D CB 0.361 41.108 40.800 -0.089 0.000 1.019 450 D HN 0.192 nan 8.370 nan 0.000 0.507 451 N N 1.337 120.024 118.700 -0.021 0.000 2.498 451 N HA 0.147 4.887 4.740 -0.000 0.000 0.287 451 N C -0.116 175.401 175.510 0.011 0.000 1.097 451 N CA -0.397 52.655 53.050 0.004 0.000 0.973 451 N CB 1.456 39.955 38.487 0.020 0.000 1.153 451 N HN -0.093 nan 8.380 nan 0.000 0.472 452 K N 0.601 121.013 120.400 0.021 0.000 2.416 452 K HA 0.043 4.363 4.320 -0.000 0.000 0.283 452 K C -0.057 176.567 176.600 0.041 0.000 1.037 452 K CA -0.054 56.248 56.287 0.024 0.000 0.995 452 K CB 0.301 32.815 32.500 0.024 0.000 0.938 452 K HN 0.395 nan 8.250 nan 0.000 0.475 453 S N 4.991 120.714 115.700 0.039 0.000 2.481 453 S HA 0.159 4.629 4.470 -0.000 0.000 0.276 453 S C 0.886 175.522 174.600 0.060 0.000 1.247 453 S CA -0.577 57.659 58.200 0.060 0.000 1.053 453 S CB 0.076 63.309 63.200 0.056 0.000 0.925 453 S HN 0.700 nan 8.310 nan 0.000 0.491 454 L N 4.726 125.992 121.223 0.072 0.000 2.477 454 L HA 0.371 4.711 4.340 -0.000 0.000 0.220 454 L C 1.374 178.275 176.870 0.052 0.000 1.106 454 L CA 0.480 55.351 54.840 0.052 0.000 0.851 454 L CB -0.375 41.711 42.059 0.045 0.000 0.994 454 L HN 0.920 nan 8.230 nan 0.000 0.462 455 G N -0.074 108.774 108.800 0.080 0.000 2.352 455 G HA2 0.278 4.238 3.960 -0.000 0.000 0.283 455 G HA3 0.278 4.238 3.960 -0.000 0.000 0.283 455 G C -1.899 173.075 174.900 0.124 0.000 1.308 455 G CA -0.313 44.841 45.100 0.089 0.000 0.892 455 G HN 0.111 nan 8.290 nan 0.000 0.504 456 Q N -1.535 118.337 119.800 0.121 0.000 2.766 456 Q HA 0.572 4.912 4.340 -0.000 0.000 0.240 456 Q C -1.740 174.331 176.000 0.118 0.000 0.993 456 Q CA -1.055 54.783 55.803 0.058 0.000 1.006 456 Q CB 1.227 29.956 28.738 -0.015 0.000 1.804 456 Q HN 1.994 nan 8.270 nan 0.000 0.464 457 F N -0.303 119.555 119.950 -0.153 0.000 2.685 457 F HA 0.683 5.210 4.527 -0.000 0.000 0.315 457 F C -1.583 174.134 175.800 -0.139 0.000 1.126 457 F CA -1.092 56.837 58.000 -0.119 0.000 0.950 457 F CB 1.368 40.319 39.000 -0.081 0.000 1.360 457 F HN 0.625 nan 8.300 nan 0.000 0.469 458 N N 0.681 119.332 118.700 -0.082 0.000 2.456 458 N HA 0.621 5.361 4.740 -0.000 0.000 0.296 458 N C -1.770 173.701 175.510 -0.066 0.000 1.102 458 N CA -0.846 52.104 53.050 -0.167 0.000 0.924 458 N CB 2.224 40.680 38.487 -0.051 0.000 1.186 458 N HN 0.672 nan 8.380 nan 0.000 0.492 459 L N 2.125 123.267 121.223 -0.134 0.000 2.462 459 L HA 0.371 4.711 4.340 -0.000 0.000 0.255 459 L C -1.454 175.401 176.870 -0.024 0.000 1.076 459 L CA -0.587 54.236 54.840 -0.028 0.000 0.920 459 L CB 0.111 42.136 42.059 -0.057 0.000 1.214 459 L HN 0.536 nan 8.230 nan 0.000 0.472 460 D N 1.980 122.380 120.400 -0.000 0.000 2.423 460 D HA 0.726 5.366 4.640 -0.000 0.000 0.255 460 D C 1.088 177.390 176.300 0.005 0.000 1.174 460 D CA 0.163 54.161 54.000 -0.003 0.000 1.008 460 D CB 0.839 41.640 40.800 0.000 0.000 1.101 460 D HN 0.599 nan 8.370 nan 0.000 0.516 461 G N -1.010 107.791 108.800 0.001 0.000 2.144 461 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 461 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 461 G C 0.033 174.934 174.900 0.002 0.000 0.988 461 G CA -0.418 44.684 45.100 0.003 0.000 0.659 461 G HN 0.477 nan 8.290 nan 0.000 0.522 462 I N 1.379 121.948 120.570 -0.001 0.000 2.598 462 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 462 I C 0.953 177.067 176.117 -0.005 0.000 1.140 462 I CA -0.174 61.125 61.300 -0.002 0.000 1.420 462 I CB 0.263 38.260 38.000 -0.005 0.000 1.387 462 I HN 0.190 nan 8.210 nan 0.000 0.553 463 N N 7.764 126.462 118.700 -0.004 0.000 2.444 463 N HA 0.180 4.920 4.740 -0.000 0.000 0.255 463 N C -2.383 173.121 175.510 -0.010 0.000 1.255 463 N CA -0.891 52.155 53.050 -0.006 0.000 0.933 463 N CB 0.240 38.724 38.487 -0.004 0.000 1.143 463 N HN 0.381 nan 8.380 nan 0.000 0.453 464 P HA 0.080 nan 4.420 nan 0.000 0.261 464 P C -1.350 175.940 177.300 -0.018 0.000 1.173 464 P CA 0.357 63.447 63.100 -0.017 0.000 0.760 464 P CB 0.422 32.112 31.700 -0.016 0.000 0.783 465 A N 4.270 127.075 122.820 -0.024 0.000 2.590 465 A HA 0.582 4.901 4.320 -0.000 0.000 0.294 465 A C -3.119 174.445 177.584 -0.034 0.000 1.046 465 A CA -1.349 50.673 52.037 -0.024 0.000 0.684 465 A CB 0.645 19.634 19.000 -0.017 0.000 1.279 465 A HN 0.221 nan 8.150 nan 0.000 0.415 466 P HA 0.267 nan 4.420 nan 0.000 0.268 466 P C -0.374 176.898 177.300 -0.047 0.000 1.204 466 P CA -0.124 62.948 63.100 -0.046 0.000 0.768 466 P CB 0.336 32.011 31.700 -0.042 0.000 0.842 467 R N 2.664 123.128 120.500 -0.061 0.000 2.485 467 R HA 0.182 4.522 4.340 -0.000 0.000 0.304 467 R C 0.825 177.097 176.300 -0.047 0.000 0.934 467 R CA 0.652 56.721 56.100 -0.052 0.000 1.102 467 R CB -1.355 28.906 30.300 -0.064 0.000 0.906 467 R HN 0.792 nan 8.270 nan 0.000 0.407 468 G N 2.613 111.398 108.800 -0.025 0.000 2.218 468 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.216 468 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.216 468 G C 0.615 175.505 174.900 -0.016 0.000 0.994 468 G CA 0.229 45.316 45.100 -0.020 0.000 0.637 468 G HN 0.582 nan 8.290 nan 0.000 0.505 469 M N 0.624 120.213 119.600 -0.018 0.000 2.073 469 M HA 0.116 4.596 4.480 -0.000 0.000 0.259 469 M C -1.411 174.887 176.300 -0.004 0.000 1.079 469 M CA 1.223 56.515 55.300 -0.014 0.000 1.131 469 M CB -0.822 31.767 32.600 -0.017 0.000 1.316 469 M HN 0.084 nan 8.290 nan 0.000 0.415 470 P HA -0.081 nan 4.420 nan 0.000 0.264 470 P C -1.211 176.101 177.300 0.020 0.000 1.179 470 P CA 0.768 63.873 63.100 0.009 0.000 0.763 470 P CB 0.279 31.985 31.700 0.010 0.000 0.806 471 Q N 3.157 122.971 119.800 0.023 0.000 2.372 471 Q HA 0.380 4.720 4.340 -0.000 0.000 0.259 471 Q C -0.355 175.676 176.000 0.050 0.000 0.993 471 Q CA -0.355 55.468 55.803 0.034 0.000 0.854 471 Q CB 1.147 29.898 28.738 0.022 0.000 1.231 471 Q HN 0.350 nan 8.270 nan 0.000 0.462 472 I N 1.196 121.815 120.570 0.080 0.000 2.339 472 I HA 0.307 4.476 4.170 -0.000 0.000 0.290 472 I C 0.446 176.643 176.117 0.134 0.000 0.994 472 I CA -0.626 60.730 61.300 0.094 0.000 1.191 472 I CB 1.274 39.329 38.000 0.093 0.000 1.343 472 I HN 0.543 nan 8.210 nan 0.000 0.458 473 E N 5.982 126.243 120.200 0.103 0.000 2.081 473 E HA 0.433 4.782 4.350 -0.000 0.000 0.281 473 E C -1.237 175.433 176.600 0.116 0.000 0.986 473 E CA -0.435 56.034 56.400 0.114 0.000 0.796 473 E CB 1.451 31.196 29.700 0.075 0.000 1.085 473 E HN 0.415 nan 8.360 nan 0.000 0.398 474 V N 3.839 123.840 119.914 0.145 0.000 2.644 474 V HA 0.328 4.448 4.120 -0.000 0.000 0.295 474 V C 0.121 176.307 176.094 0.152 0.000 1.053 474 V CA -0.194 62.181 62.300 0.126 0.000 0.987 474 V CB 1.947 33.777 31.823 0.011 0.000 1.006 474 V HN 0.760 nan 8.190 nan 0.000 0.472 475 T N 4.282 118.956 114.554 0.199 0.000 2.881 475 T HA 0.533 4.883 4.350 -0.000 0.000 0.290 475 T C -1.127 173.784 174.700 0.352 0.000 1.000 475 T CA -0.157 62.071 62.100 0.213 0.000 0.978 475 T CB 0.802 69.745 68.868 0.125 0.000 0.997 475 T HN 0.267 nan 8.240 nan 0.000 0.443 476 F N 2.718 122.699 119.950 0.052 0.000 2.388 476 F HA 0.510 5.037 4.527 -0.000 0.000 0.358 476 F C 0.331 176.178 175.800 0.079 0.000 1.122 476 F CA -1.487 56.556 58.000 0.073 0.000 1.056 476 F CB 1.325 40.380 39.000 0.092 0.000 1.155 476 F HN 0.486 nan 8.300 nan 0.000 0.461 477 D N 4.349 124.813 120.400 0.106 0.000 2.649 477 D HA 0.675 5.315 4.640 -0.000 0.000 0.249 477 D C -1.207 175.080 176.300 -0.022 0.000 1.112 477 D CA -0.207 53.840 54.000 0.080 0.000 0.850 477 D CB 1.187 42.053 40.800 0.110 0.000 1.399 477 D HN 0.355 nan 8.370 nan 0.000 0.503 478 I N 2.778 123.344 120.570 -0.007 0.000 2.569 478 I HA 0.367 4.537 4.170 -0.000 0.000 0.290 478 I C -0.877 175.212 176.117 -0.046 0.000 1.088 478 I CA -0.915 60.350 61.300 -0.059 0.000 1.047 478 I CB 2.027 40.023 38.000 -0.008 0.000 1.237 478 I HN 0.357 nan 8.210 nan 0.000 0.421 479 D N 4.139 124.487 120.400 -0.087 0.000 2.494 479 D HA 0.552 5.192 4.640 -0.000 0.000 0.259 479 D C 0.982 177.260 176.300 -0.037 0.000 1.109 479 D CA -0.758 53.210 54.000 -0.053 0.000 1.040 479 D CB 0.995 41.758 40.800 -0.062 0.000 1.175 479 D HN 0.471 nan 8.370 nan 0.000 0.584 480 A N -0.282 122.526 122.820 -0.021 0.000 2.076 480 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 480 A C 1.313 178.885 177.584 -0.019 0.000 1.160 480 A CA 1.512 53.541 52.037 -0.013 0.000 0.653 480 A CB -0.611 18.386 19.000 -0.006 0.000 0.801 480 A HN 0.522 nan 8.150 nan 0.000 0.455 481 D N -1.439 118.943 120.400 -0.031 0.000 2.271 481 D HA 0.197 4.837 4.640 -0.000 0.000 0.206 481 D C 1.447 177.720 176.300 -0.044 0.000 0.967 481 D CA 1.244 55.223 54.000 -0.034 0.000 0.867 481 D CB -0.129 40.649 40.800 -0.037 0.000 0.960 481 D HN 0.596 nan 8.370 nan 0.000 0.509 482 G N 1.273 110.038 108.800 -0.058 0.000 2.160 482 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 482 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 482 G C 0.203 175.049 174.900 -0.090 0.000 1.022 482 G CA 0.033 45.097 45.100 -0.060 0.000 0.741 482 G HN 0.349 nan 8.290 nan 0.000 0.508 483 I N 0.012 120.498 120.570 -0.140 0.000 2.352 483 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 483 I C 0.508 176.416 176.117 -0.348 0.000 1.036 483 I CA -0.877 60.296 61.300 -0.211 0.000 1.336 483 I CB 1.249 39.117 38.000 -0.220 0.000 1.407 483 I HN 0.087 nan 8.210 nan 0.000 0.497 484 L N 7.517 128.575 121.223 -0.275 0.000 2.255 484 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 484 L C -0.452 176.269 176.870 -0.250 0.000 1.046 484 L CA -0.022 54.658 54.840 -0.266 0.000 0.816 484 L CB 0.088 42.031 42.059 -0.194 0.000 1.197 484 L HN 0.421 nan 8.230 nan 0.000 0.427 485 H N 4.604 123.594 119.070 -0.133 0.000 2.562 485 H HA 0.446 5.002 4.556 -0.000 0.000 0.314 485 H C -0.735 174.478 175.328 -0.193 0.000 1.079 485 H CA -0.527 55.435 56.048 -0.143 0.000 1.349 485 H CB 1.634 31.343 29.762 -0.088 0.000 1.432 485 H HN 0.358 nan 8.280 nan 0.000 0.479 486 V N 4.016 123.877 119.914 -0.089 0.000 2.376 486 V HA 0.255 4.374 4.120 -0.000 0.000 0.287 486 V C -0.213 175.820 176.094 -0.102 0.000 1.015 486 V CA -0.601 61.605 62.300 -0.157 0.000 0.834 486 V CB 1.366 33.025 31.823 -0.273 0.000 1.001 486 V HN 0.905 nan 8.190 nan 0.000 0.428 487 S N 4.076 119.777 115.700 0.002 0.000 2.536 487 S HA 0.954 5.424 4.470 -0.000 0.000 0.298 487 S C -0.516 174.165 174.600 0.135 0.000 1.083 487 S CA -0.509 57.700 58.200 0.014 0.000 0.995 487 S CB 2.315 65.515 63.200 0.000 0.000 1.058 487 S HN 1.255 nan 8.310 nan 0.000 0.488 488 A N 2.014 124.939 122.820 0.176 0.000 2.375 488 A HA 0.756 5.076 4.320 -0.000 0.000 0.295 488 A C -0.671 176.990 177.584 0.128 0.000 1.066 488 A CA -0.756 51.394 52.037 0.189 0.000 0.722 488 A CB 1.243 20.405 19.000 0.271 0.000 1.206 488 A HN 0.899 nan 8.150 nan 0.000 0.435 489 K N 2.164 122.617 120.400 0.088 0.000 2.371 489 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 489 K C -1.671 174.961 176.600 0.053 0.000 0.934 489 K CA -0.563 55.761 56.287 0.062 0.000 0.798 489 K CB 1.781 34.309 32.500 0.047 0.000 1.204 489 K HN 0.671 nan 8.250 nan 0.000 0.427 490 D N 3.127 123.553 120.400 0.042 0.000 2.232 490 D HA 0.145 4.785 4.640 -0.000 0.000 0.242 490 D C 0.255 176.571 176.300 0.027 0.000 1.093 490 D CA -0.257 53.762 54.000 0.033 0.000 0.845 490 D CB 1.498 42.313 40.800 0.026 0.000 1.124 490 D HN 0.406 nan 8.370 nan 0.000 0.467 491 K N 3.124 123.539 120.400 0.026 0.000 2.228 491 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 491 K C 1.348 177.957 176.600 0.014 0.000 1.051 491 K CA 0.514 56.813 56.287 0.020 0.000 0.960 491 K CB -0.376 32.136 32.500 0.020 0.000 0.743 491 K HN 0.465 nan 8.250 nan 0.000 0.458 492 N N 1.118 119.826 118.700 0.013 0.000 2.093 492 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 492 N C 1.578 177.093 175.510 0.008 0.000 1.062 492 N CA 2.582 55.638 53.050 0.009 0.000 0.854 492 N CB -0.390 38.101 38.487 0.006 0.000 1.043 492 N HN 0.072 nan 8.380 nan 0.000 0.438 493 S N -1.731 113.974 115.700 0.009 0.000 2.447 493 S HA 0.129 4.599 4.470 -0.000 0.000 0.233 493 S C 1.716 176.321 174.600 0.009 0.000 1.006 493 S CA 1.058 59.263 58.200 0.008 0.000 0.957 493 S CB -0.799 62.406 63.200 0.008 0.000 0.773 493 S HN 0.815 nan 8.310 nan 0.000 0.507 494 G N 1.285 110.093 108.800 0.012 0.000 2.212 494 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.266 494 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.266 494 G C 0.075 174.984 174.900 0.015 0.000 0.978 494 G CA 0.403 45.511 45.100 0.013 0.000 0.632 494 G HN 0.567 nan 8.290 nan 0.000 0.537 495 K N 1.043 121.452 120.400 0.016 0.000 2.448 495 K HA 0.373 4.693 4.320 -0.000 0.000 0.278 495 K C 0.280 176.897 176.600 0.029 0.000 1.009 495 K CA 0.432 56.730 56.287 0.019 0.000 0.995 495 K CB 1.239 33.750 32.500 0.018 0.000 0.917 495 K HN 0.674 nan 8.250 nan 0.000 0.481 496 E N 1.986 122.204 120.200 0.030 0.000 2.366 496 E HA 0.153 4.503 4.350 -0.000 0.000 0.278 496 E C -1.278 175.346 176.600 0.039 0.000 0.923 496 E CA -0.636 55.790 56.400 0.043 0.000 0.761 496 E CB 1.639 31.355 29.700 0.026 0.000 1.231 496 E HN 0.288 nan 8.360 nan 0.000 0.443 497 Q N 1.935 121.784 119.800 0.081 0.000 2.413 497 Q HA 0.565 4.904 4.340 -0.000 0.000 0.276 497 Q C -1.227 174.669 176.000 -0.173 0.000 1.099 497 Q CA -0.641 55.178 55.803 0.027 0.000 0.814 497 Q CB 2.471 31.371 28.738 0.270 0.000 1.379 497 Q HN 0.523 nan 8.270 nan 0.000 0.436 498 K N 0.794 120.933 120.400 -0.434 0.000 2.533 498 K HA 0.697 5.017 4.320 -0.000 0.000 0.272 498 K C -0.591 175.574 176.600 -0.724 0.000 0.985 498 K CA -0.568 55.369 56.287 -0.584 0.000 0.876 498 K CB 2.188 34.511 32.500 -0.296 0.000 1.452 498 K HN 0.599 nan 8.250 nan 0.000 0.439 499 I N -2.809 117.392 120.570 -0.615 0.000 3.343 499 I HA 0.627 4.797 4.170 -0.000 0.000 0.315 499 I C -0.912 175.092 176.117 -0.188 0.000 1.153 499 I CA -0.831 60.249 61.300 -0.366 0.000 0.952 499 I CB 2.475 40.285 38.000 -0.317 0.000 1.287 499 I HN 0.330 nan 8.210 nan 0.000 0.472 500 T N 2.392 116.885 114.554 -0.101 0.000 2.893 500 T HA 0.726 5.076 4.350 -0.000 0.000 0.293 500 T C -0.679 174.015 174.700 -0.010 0.000 1.027 500 T CA -0.316 61.795 62.100 0.019 0.000 0.988 500 T CB 1.802 70.696 68.868 0.044 0.000 1.043 500 T HN 0.454 nan 8.240 nan 0.000 0.461 501 I N 2.670 123.232 120.570 -0.012 0.000 2.534 501 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 501 I C 0.100 176.189 176.117 -0.047 0.000 1.094 501 I CA -1.005 60.272 61.300 -0.038 0.000 1.055 501 I CB 1.898 39.862 38.000 -0.059 0.000 1.225 501 I HN 0.436 nan 8.210 nan 0.000 0.435 502 K N 3.200 123.583 120.400 -0.029 0.000 2.339 502 K HA 0.136 4.456 4.320 -0.000 0.000 0.260 502 K C 1.158 177.737 176.600 -0.036 0.000 0.989 502 K CA 0.317 56.586 56.287 -0.030 0.000 0.888 502 K CB 0.471 32.961 32.500 -0.017 0.000 0.983 502 K HN 0.722 nan 8.250 nan 0.000 0.515 503 A N 0.878 123.679 122.820 -0.033 0.000 1.970 503 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 503 A C 2.159 179.732 177.584 -0.019 0.000 1.170 503 A CA 1.476 53.495 52.037 -0.031 0.000 0.645 503 A CB -0.633 18.349 19.000 -0.029 0.000 0.816 503 A HN 0.747 nan 8.150 nan 0.000 0.447 504 S N 0.337 116.029 115.700 -0.014 0.000 2.338 504 S HA -0.054 4.416 4.470 -0.000 0.000 0.218 504 S C 1.096 175.693 174.600 -0.004 0.000 1.032 504 S CA 0.564 58.759 58.200 -0.007 0.000 0.999 504 S CB -1.098 62.099 63.200 -0.006 0.000 0.905 504 S HN 0.399 nan 8.310 nan 0.000 0.439 505 S N 2.122 117.819 115.700 -0.005 0.000 3.551 505 S HA 0.347 4.817 4.470 -0.000 0.000 0.425 505 S C 0.988 175.591 174.600 0.004 0.000 1.149 505 S CA 0.581 58.780 58.200 -0.001 0.000 0.912 505 S CB -1.006 62.190 63.200 -0.005 0.000 0.641 505 S HN 1.368 nan 8.310 nan 0.000 0.481 506 G N 2.660 111.466 108.800 0.009 0.000 2.659 506 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.214 506 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.214 506 G C -1.146 173.761 174.900 0.012 0.000 1.191 506 G CA -0.503 44.605 45.100 0.014 0.000 1.141 506 G HN 0.800 nan 8.290 nan 0.000 0.581 507 L N 2.340 123.572 121.223 0.014 0.000 2.313 507 L HA 0.478 4.818 4.340 -0.000 0.000 0.283 507 L C 0.523 177.398 176.870 0.009 0.000 1.013 507 L CA -0.971 53.876 54.840 0.012 0.000 0.816 507 L CB 1.665 43.732 42.059 0.014 0.000 1.236 507 L HN 0.826 nan 8.230 nan 0.000 0.419 508 N N 1.023 119.727 118.700 0.007 0.000 2.328 508 N HA 0.076 4.816 4.740 -0.000 0.000 0.277 508 N C 0.502 176.015 175.510 0.005 0.000 1.286 508 N CA -0.555 52.498 53.050 0.005 0.000 0.949 508 N CB 0.495 38.984 38.487 0.003 0.000 1.136 508 N HN 0.519 nan 8.380 nan 0.000 0.550 509 E N -1.181 119.022 120.200 0.004 0.000 2.106 509 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 509 E C 0.568 177.170 176.600 0.004 0.000 0.984 509 E CA 1.345 57.748 56.400 0.004 0.000 0.806 509 E CB -0.201 29.500 29.700 0.003 0.000 0.750 509 E HN 0.656 nan 8.360 nan 0.000 0.458 510 D N 0.602 121.004 120.400 0.003 0.000 2.183 510 D HA -0.095 4.544 4.640 -0.000 0.000 0.203 510 D C 1.560 177.861 176.300 0.002 0.000 0.969 510 D CA 0.746 54.747 54.000 0.002 0.000 0.842 510 D CB 0.234 41.035 40.800 0.001 0.000 0.957 510 D HN 0.134 nan 8.370 nan 0.000 0.484 511 E N -0.442 119.760 120.200 0.003 0.000 2.274 511 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 511 E C 1.890 178.493 176.600 0.005 0.000 0.996 511 E CA 0.425 56.827 56.400 0.003 0.000 0.840 511 E CB 0.192 29.895 29.700 0.004 0.000 0.772 511 E HN 0.432 nan 8.360 nan 0.000 0.491 512 I N 0.795 121.369 120.570 0.006 0.000 2.406 512 I HA -0.219 3.950 4.170 -0.000 0.000 0.249 512 I C 2.679 178.800 176.117 0.006 0.000 1.122 512 I CA 0.790 62.095 61.300 0.008 0.000 1.431 512 I CB -0.021 37.985 38.000 0.009 0.000 1.087 512 I HN 0.062 nan 8.210 nan 0.000 0.424 513 Q N 1.577 121.379 119.800 0.004 0.000 2.046 513 Q HA -0.218 4.122 4.340 -0.000 0.000 0.200 513 Q C 2.141 178.142 176.000 0.002 0.000 0.975 513 Q CA 1.669 57.474 55.803 0.003 0.000 0.836 513 Q CB 0.083 28.823 28.738 0.002 0.000 0.896 513 Q HN 0.329 nan 8.270 nan 0.000 0.428 514 K N -0.120 120.281 120.400 0.001 0.000 2.057 514 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 514 K C 2.132 178.731 176.600 -0.002 0.000 1.049 514 K CA 1.597 57.883 56.287 -0.001 0.000 0.931 514 K CB -0.179 32.320 32.500 -0.002 0.000 0.714 514 K HN 0.282 nan 8.250 nan 0.000 0.440 515 M N 0.876 120.476 119.600 -0.000 0.000 2.117 515 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 515 M C 1.766 178.066 176.300 -0.000 0.000 1.065 515 M CA 1.549 56.849 55.300 -0.001 0.000 1.114 515 M CB -0.136 32.466 32.600 0.004 0.000 1.361 515 M HN -0.117 nan 8.290 nan 0.000 0.408 516 V N 0.609 120.525 119.914 0.002 0.000 2.407 516 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 516 V C 2.525 178.620 176.094 0.001 0.000 1.055 516 V CA 2.163 64.465 62.300 0.003 0.000 1.049 516 V CB -0.850 30.975 31.823 0.004 0.000 0.662 516 V HN 0.509 nan 8.190 nan 0.000 0.455 517 R N 0.020 120.519 120.500 -0.001 0.000 2.057 517 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 517 R C 2.298 178.596 176.300 -0.004 0.000 1.136 517 R CA 1.576 57.675 56.100 -0.002 0.000 0.952 517 R CB -0.690 29.609 30.300 -0.002 0.000 0.848 517 R HN 0.654 nan 8.270 nan 0.000 0.430 518 D N 0.909 121.305 120.400 -0.006 0.000 2.190 518 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 518 D C 1.585 177.878 176.300 -0.012 0.000 0.992 518 D CA 1.573 55.567 54.000 -0.011 0.000 0.854 518 D CB 0.138 40.930 40.800 -0.014 0.000 0.936 518 D HN 0.225 nan 8.370 nan 0.000 0.462 519 A N 0.885 123.700 122.820 -0.009 0.000 1.873 519 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 519 A C 2.205 179.787 177.584 -0.004 0.000 1.186 519 A CA 1.520 53.552 52.037 -0.008 0.000 0.616 519 A CB -0.552 18.447 19.000 -0.002 0.000 0.823 519 A HN 0.214 nan 8.150 nan 0.000 0.442 520 E N 0.625 120.824 120.200 -0.002 0.000 2.204 520 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 520 E C 1.931 178.531 176.600 -0.001 0.000 0.989 520 E CA 1.194 57.594 56.400 -0.000 0.000 0.824 520 E CB -0.330 29.370 29.700 0.001 0.000 0.756 520 E HN 0.451 nan 8.360 nan 0.000 0.477 521 A N 0.519 123.337 122.820 -0.004 0.000 2.016 521 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 521 A C 1.733 179.314 177.584 -0.005 0.000 1.162 521 A CA 0.683 52.718 52.037 -0.004 0.000 0.662 521 A CB -0.099 18.898 19.000 -0.006 0.000 0.812 521 A HN 0.108 nan 8.150 nan 0.000 0.450 522 N N -0.180 118.515 118.700 -0.008 0.000 2.279 522 N HA 0.307 5.047 4.740 -0.000 0.000 0.226 522 N C 1.333 176.842 175.510 -0.003 0.000 1.126 522 N CA 0.671 53.714 53.050 -0.012 0.000 0.846 522 N CB 0.410 38.881 38.487 -0.027 0.000 1.050 522 N HN 0.424 nan 8.380 nan 0.000 0.502 523 A N 1.509 124.330 122.820 0.002 0.000 1.836 523 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 523 A C 2.084 179.678 177.584 0.017 0.000 1.214 523 A CA 1.714 53.756 52.037 0.009 0.000 0.636 523 A CB -0.683 18.321 19.000 0.007 0.000 0.847 523 A HN 0.290 nan 8.150 nan 0.000 0.451 524 E N 0.051 120.261 120.200 0.015 0.000 2.153 524 E HA -0.052 4.297 4.350 -0.000 0.000 0.194 524 E C 1.767 178.385 176.600 0.030 0.000 0.988 524 E CA 1.562 57.974 56.400 0.020 0.000 0.811 524 E CB -0.450 29.259 29.700 0.015 0.000 0.746 524 E HN 0.485 nan 8.360 nan 0.000 0.466 525 A N 0.078 122.914 122.820 0.025 0.000 2.121 525 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 525 A C 1.449 179.067 177.584 0.056 0.000 1.154 525 A CA 1.548 53.604 52.037 0.033 0.000 0.679 525 A CB -0.188 18.820 19.000 0.012 0.000 0.795 525 A HN 0.201 nan 8.150 nan 0.000 0.458 526 D N -1.497 118.934 120.400 0.052 0.000 2.355 526 D HA 0.041 4.681 4.640 -0.000 0.000 0.206 526 D C 1.900 178.269 176.300 0.115 0.000 1.010 526 D CA 0.268 54.317 54.000 0.081 0.000 0.875 526 D CB -0.099 40.723 40.800 0.037 0.000 0.966 526 D HN 0.352 nan 8.370 nan 0.000 0.512 527 R N 0.492 121.037 120.500 0.074 0.000 2.299 527 R HA 0.035 4.375 4.340 -0.000 0.000 0.197 527 R C 1.560 177.894 176.300 0.057 0.000 0.971 527 R CA 0.652 56.786 56.100 0.057 0.000 1.030 527 R CB 0.346 30.667 30.300 0.034 0.000 0.932 527 R HN -0.021 nan 8.270 nan 0.000 0.477 528 K N -0.818 119.631 120.400 0.082 0.000 2.240 528 K HA -0.002 4.317 4.320 -0.000 0.000 0.202 528 K C 1.389 178.044 176.600 0.093 0.000 1.053 528 K CA 0.173 56.501 56.287 0.069 0.000 0.973 528 K CB -0.132 32.409 32.500 0.068 0.000 0.924 528 K HN -0.012 nan 8.250 nan 0.000 0.477 529 F N 2.771 122.718 119.950 -0.005 0.000 2.440 529 F HA -0.192 4.335 4.527 0.000 0.000 0.297 529 F C 1.489 177.286 175.800 -0.005 0.000 1.077 529 F CA 1.244 59.242 58.000 -0.004 0.000 1.462 529 F CB -0.095 38.904 39.000 -0.002 0.000 1.101 529 F HN 0.202 nan 8.300 nan 0.000 0.584 530 E N 0.457 120.675 120.200 0.031 0.000 2.029 530 E HA -0.147 4.203 4.350 -0.000 0.000 0.217 530 E C 2.148 178.688 176.600 -0.100 0.000 0.903 530 E CA 1.324 57.711 56.400 -0.023 0.000 1.062 530 E CB -0.439 29.272 29.700 0.017 0.000 0.908 530 E HN 0.183 nan 8.360 nan 0.000 0.569 531 E N 0.219 120.382 120.200 -0.061 0.000 2.208 531 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 531 E C 1.959 178.493 176.600 -0.110 0.000 1.014 531 E CA 0.782 57.138 56.400 -0.073 0.000 0.819 531 E CB -0.559 29.113 29.700 -0.048 0.000 0.735 531 E HN 0.235 nan 8.360 nan 0.000 0.469 532 L N 0.515 121.662 121.223 -0.126 0.000 1.981 532 L HA -0.264 4.075 4.340 -0.000 0.000 0.243 532 L C 2.327 179.062 176.870 -0.225 0.000 1.088 532 L CA 1.713 56.452 54.840 -0.170 0.000 0.849 532 L CB -1.108 40.821 42.059 -0.218 0.000 0.914 532 L HN -0.020 nan 8.230 nan 0.000 0.429 533 V N -0.193 119.493 119.914 -0.379 0.000 2.453 533 V HA -0.463 3.657 4.120 -0.000 0.000 0.270 533 V C 2.578 178.545 176.094 -0.212 0.000 1.143 533 V CA 2.256 64.329 62.300 -0.377 0.000 1.128 533 V CB -0.983 30.513 31.823 -0.545 0.000 0.711 533 V HN 0.764 nan 8.190 nan 0.000 0.463 534 Q N -0.554 119.138 119.800 -0.180 0.000 1.993 534 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 534 Q C 2.239 178.132 176.000 -0.178 0.000 0.984 534 Q CA 2.384 58.099 55.803 -0.146 0.000 0.837 534 Q CB -0.222 28.444 28.738 -0.119 0.000 0.902 534 Q HN 0.685 nan 8.270 nan 0.000 0.423 535 T N 0.638 115.097 114.554 -0.159 0.000 2.881 535 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 535 T C 1.642 176.255 174.700 -0.144 0.000 1.068 535 T CA 1.131 63.143 62.100 -0.147 0.000 1.131 535 T CB -0.143 68.658 68.868 -0.111 0.000 0.871 535 T HN 0.247 nan 8.240 nan 0.000 0.479 536 R N 0.574 120.989 120.500 -0.143 0.000 2.173 536 R HA 0.025 4.365 4.340 -0.000 0.000 0.208 536 R C 1.917 178.163 176.300 -0.090 0.000 1.035 536 R CA 0.468 56.500 56.100 -0.113 0.000 1.004 536 R CB -0.027 30.195 30.300 -0.130 0.000 0.917 536 R HN 0.237 nan 8.270 nan 0.000 0.462 537 N N 1.583 120.220 118.700 -0.105 0.000 2.006 537 N HA -0.212 4.528 4.740 -0.000 0.000 0.196 537 N C 1.537 177.030 175.510 -0.028 0.000 1.057 537 N CA 1.556 54.582 53.050 -0.041 0.000 0.853 537 N CB -0.627 37.835 38.487 -0.041 0.000 1.051 537 N HN 0.210 nan 8.380 nan 0.000 0.423 538 Q N -0.370 119.258 119.800 -0.287 0.000 2.407 538 Q HA -0.184 4.156 4.340 -0.000 0.000 0.217 538 Q C 1.720 177.719 176.000 -0.002 0.000 1.000 538 Q CA 1.533 57.133 55.803 -0.338 0.000 0.940 538 Q CB -0.634 27.890 28.738 -0.356 0.000 0.930 538 Q HN 0.513 nan 8.270 nan 0.000 0.433 539 G N 0.038 108.821 108.800 -0.029 0.000 2.559 539 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.216 539 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.216 539 G C 0.688 175.574 174.900 -0.024 0.000 1.126 539 G CA 0.963 46.045 45.100 -0.031 0.000 0.778 539 G HN 0.316 nan 8.290 nan 0.000 0.543 540 D N -0.858 119.570 120.400 0.048 0.000 2.725 540 D HA 0.047 4.687 4.640 -0.000 0.000 0.269 540 D C 1.741 178.150 176.300 0.181 0.000 1.018 540 D CA -0.059 53.979 54.000 0.064 0.000 0.956 540 D CB -0.393 40.514 40.800 0.179 0.000 1.141 540 D HN 0.271 nan 8.370 nan 0.000 0.478 541 H N 0.678 119.776 119.070 0.047 0.000 2.275 541 H HA -0.239 4.317 4.556 -0.000 0.000 0.279 541 H C 2.134 177.488 175.328 0.043 0.000 1.121 541 H CA 1.917 57.990 56.048 0.041 0.000 1.175 541 H CB -0.198 29.572 29.762 0.014 0.000 1.390 541 H HN 0.063 nan 8.280 nan 0.000 0.521 542 L N 0.547 121.876 121.223 0.177 0.000 2.004 542 L HA -0.061 4.279 4.340 -0.000 0.000 0.205 542 L C 2.492 179.407 176.870 0.074 0.000 1.089 542 L CA 1.349 56.244 54.840 0.093 0.000 0.756 542 L CB -1.061 41.034 42.059 0.060 0.000 0.900 542 L HN 0.258 nan 8.230 nan 0.000 0.440 543 L N -0.443 120.802 121.223 0.037 0.000 2.483 543 L HA -0.281 4.058 4.340 -0.000 0.000 0.224 543 L C 2.236 179.097 176.870 -0.014 0.000 1.135 543 L CA 1.697 56.528 54.840 -0.014 0.000 0.790 543 L CB -0.740 41.275 42.059 -0.073 0.000 0.911 543 L HN 0.494 nan 8.230 nan 0.000 0.445 544 H N -1.153 117.931 119.070 0.022 0.000 2.297 544 H HA 0.112 4.667 4.556 -0.000 0.000 0.317 544 H C 2.375 177.706 175.328 0.005 0.000 1.062 544 H CA 1.456 57.511 56.048 0.012 0.000 1.431 544 H CB -0.507 29.261 29.762 0.009 0.000 1.452 544 H HN 0.473 nan 8.280 nan 0.000 0.565 545 S N -0.268 115.526 115.700 0.156 0.000 2.488 545 S HA -0.119 4.351 4.470 -0.000 0.000 0.246 545 S C 1.781 176.416 174.600 0.059 0.000 0.992 545 S CA 1.530 59.770 58.200 0.067 0.000 0.963 545 S CB -0.546 62.673 63.200 0.032 0.000 0.754 545 S HN 0.277 nan 8.310 nan 0.000 0.519 546 T N 0.819 115.416 114.554 0.070 0.000 3.100 546 T HA 0.244 4.594 4.350 -0.000 0.000 0.253 546 T C 1.595 176.321 174.700 0.043 0.000 1.118 546 T CA 0.239 62.366 62.100 0.045 0.000 1.058 546 T CB -0.006 68.882 68.868 0.034 0.000 0.953 546 T HN 0.411 nan 8.240 nan 0.000 0.515 547 R N 0.177 120.718 120.500 0.068 0.000 2.225 547 R HA 0.244 4.584 4.340 -0.000 0.000 0.194 547 R C 1.861 178.195 176.300 0.056 0.000 0.957 547 R CA 0.549 56.687 56.100 0.064 0.000 1.042 547 R CB 0.351 30.704 30.300 0.088 0.000 1.004 547 R HN 0.104 nan 8.270 nan 0.000 0.509 548 K N -0.532 119.903 120.400 0.057 0.000 2.308 548 K HA 0.026 4.345 4.320 -0.000 0.000 0.197 548 K C 1.683 178.295 176.600 0.019 0.000 1.049 548 K CA 0.290 56.596 56.287 0.031 0.000 0.991 548 K CB 0.338 32.848 32.500 0.016 0.000 0.836 548 K HN 0.025 nan 8.250 nan 0.000 0.500 549 Q N 1.018 120.831 119.800 0.022 0.000 2.291 549 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 549 Q C 1.531 177.539 176.000 0.012 0.000 0.976 549 Q CA 1.103 56.915 55.803 0.015 0.000 0.875 549 Q CB 0.117 28.865 28.738 0.017 0.000 0.927 549 Q HN 0.074 nan 8.270 nan 0.000 0.450 550 V N 0.938 120.861 119.914 0.016 0.000 2.229 550 V HA -0.258 3.862 4.120 -0.000 0.000 0.243 550 V C 1.950 178.049 176.094 0.010 0.000 1.042 550 V CA 2.128 64.436 62.300 0.013 0.000 1.000 550 V CB -0.774 31.057 31.823 0.015 0.000 0.637 550 V HN 0.448 nan 8.190 nan 0.000 0.446 551 E N -0.129 120.078 120.200 0.011 0.000 2.257 551 E HA -0.417 3.932 4.350 -0.000 0.000 0.229 551 E C 2.193 178.796 176.600 0.005 0.000 1.089 551 E CA 2.420 58.825 56.400 0.008 0.000 0.947 551 E CB -0.286 29.418 29.700 0.007 0.000 0.808 551 E HN 0.762 nan 8.360 nan 0.000 0.471 552 E N 0.155 120.358 120.200 0.005 0.000 2.058 552 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 552 E C 1.534 178.136 176.600 0.003 0.000 0.997 552 E CA 1.209 57.611 56.400 0.003 0.000 0.801 552 E CB -0.094 29.607 29.700 0.002 0.000 0.746 552 E HN 0.249 nan 8.360 nan 0.000 0.450 553 A N 0.516 123.339 122.820 0.004 0.000 2.327 553 A HA 0.298 4.618 4.320 -0.000 0.000 0.228 553 A C 1.574 179.161 177.584 0.004 0.000 1.275 553 A CA 0.785 52.825 52.037 0.004 0.000 0.875 553 A CB -0.852 18.151 19.000 0.005 0.000 0.925 553 A HN 0.476 nan 8.150 nan 0.000 0.493 554 G N 1.550 110.353 108.800 0.004 0.000 3.465 554 G HA2 -0.491 3.468 3.960 -0.000 0.000 0.274 554 G HA3 -0.491 3.468 3.960 -0.000 0.000 0.274 554 G C 0.670 175.572 174.900 0.004 0.000 0.930 554 G CA 1.831 46.933 45.100 0.004 0.000 0.808 554 G HN 0.614 nan 8.290 nan 0.000 1.233 555 D N -0.035 120.367 120.400 0.003 0.000 2.389 555 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 555 D C 1.746 178.048 176.300 0.003 0.000 1.055 555 D CA 0.377 54.379 54.000 0.003 0.000 0.856 555 D CB 0.182 40.983 40.800 0.002 0.000 0.957 555 D HN 0.451 nan 8.370 nan 0.000 0.509 556 K N 0.255 120.656 120.400 0.003 0.000 2.632 556 K HA 0.121 4.441 4.320 -0.000 0.000 0.196 556 K C -0.394 176.208 176.600 0.003 0.000 1.023 556 K CA -0.023 56.266 56.287 0.003 0.000 1.098 556 K CB 0.064 32.566 32.500 0.002 0.000 0.862 556 K HN 0.089 nan 8.250 nan 0.000 0.504 557 L N 1.900 123.125 121.223 0.003 0.000 2.319 557 L HA 0.340 4.680 4.340 -0.000 0.000 0.281 557 L C -2.558 174.314 176.870 0.003 0.000 1.005 557 L CA -2.452 52.390 54.840 0.004 0.000 0.828 557 L CB 0.864 42.926 42.059 0.004 0.000 1.227 557 L HN -0.098 nan 8.230 nan 0.000 0.415 558 P HA 0.160 nan 4.420 nan 0.000 0.276 558 P C 0.034 177.336 177.300 0.002 0.000 1.253 558 P CA -0.341 62.761 63.100 0.002 0.000 0.766 558 P CB 1.275 32.977 31.700 0.002 0.000 0.845 559 A N 2.941 125.762 122.820 0.002 0.000 2.208 559 A HA -0.098 4.222 4.320 -0.000 0.000 0.202 559 A C 1.176 178.762 177.584 0.002 0.000 1.327 559 A CA 0.906 52.945 52.037 0.002 0.000 0.930 559 A CB -0.896 18.105 19.000 0.002 0.000 0.757 559 A HN 0.490 nan 8.150 nan 0.000 0.507 560 D N -1.368 119.034 120.400 0.002 0.000 2.479 560 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 560 D C 0.296 176.597 176.300 0.002 0.000 1.110 560 D CA 0.108 54.109 54.000 0.002 0.000 0.841 560 D CB 0.380 41.181 40.800 0.001 0.000 1.040 560 D HN 0.328 nan 8.370 nan 0.000 0.505 561 D N 0.760 121.161 120.400 0.002 0.000 2.259 561 D HA -0.045 4.594 4.640 -0.000 0.000 0.216 561 D C 1.826 178.128 176.300 0.003 0.000 0.961 561 D CA 0.504 54.506 54.000 0.003 0.000 0.878 561 D CB 0.226 41.028 40.800 0.003 0.000 1.009 561 D HN 0.091 nan 8.370 nan 0.000 0.490 562 K N 0.865 121.267 120.400 0.003 0.000 2.365 562 K HA -0.086 4.234 4.320 -0.000 0.000 0.199 562 K C 1.776 178.378 176.600 0.003 0.000 1.045 562 K CA 1.284 57.574 56.287 0.004 0.000 0.962 562 K CB 0.143 32.645 32.500 0.004 0.000 0.759 562 K HN 0.208 nan 8.250 nan 0.000 0.469 563 T N -1.900 112.656 114.554 0.002 0.000 2.684 563 T HA 0.061 4.411 4.350 -0.000 0.000 0.253 563 T C 2.074 176.774 174.700 0.000 0.000 1.057 563 T CA 0.760 62.861 62.100 0.001 0.000 1.162 563 T CB -0.654 68.215 68.868 0.001 0.000 0.868 563 T HN 0.135 nan 8.240 nan 0.000 0.409 564 A N 1.581 124.401 122.820 0.000 0.000 1.940 564 A HA -0.060 4.260 4.320 -0.000 0.000 0.221 564 A C 2.467 180.051 177.584 -0.000 0.000 1.190 564 A CA 1.973 54.010 52.037 -0.000 0.000 0.647 564 A CB -1.210 17.790 19.000 0.000 0.000 0.821 564 A HN 0.651 nan 8.150 nan 0.000 0.457 565 I N -0.855 119.716 120.570 0.001 0.000 2.090 565 I HA -0.222 3.948 4.170 -0.000 0.000 0.236 565 I C 2.604 178.721 176.117 -0.000 0.000 1.064 565 I CA 1.527 62.828 61.300 0.001 0.000 1.324 565 I CB -0.421 37.581 38.000 0.003 0.000 1.044 565 I HN 0.327 nan 8.210 nan 0.000 0.399 566 E N 0.060 120.261 120.200 0.001 0.000 2.130 566 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 566 E C 1.839 178.438 176.600 -0.003 0.000 0.998 566 E CA 1.288 57.688 56.400 -0.000 0.000 0.806 566 E CB -0.231 29.470 29.700 0.001 0.000 0.738 566 E HN 0.216 nan 8.360 nan 0.000 0.459 567 S N -1.374 114.325 115.700 -0.003 0.000 2.583 567 S HA 0.343 4.812 4.470 -0.000 0.000 0.239 567 S C 0.707 175.304 174.600 -0.005 0.000 0.966 567 S CA 0.351 58.548 58.200 -0.004 0.000 0.973 567 S CB 0.265 63.463 63.200 -0.002 0.000 0.794 567 S HN 0.279 nan 8.310 nan 0.000 0.463 568 A N -0.127 122.689 122.820 -0.006 0.000 2.498 568 A HA 0.445 4.764 4.320 -0.000 0.000 0.238 568 A C 1.328 178.905 177.584 -0.011 0.000 1.225 568 A CA -0.126 51.906 52.037 -0.007 0.000 0.978 568 A CB 0.143 19.140 19.000 -0.005 0.000 1.142 568 A HN 0.481 nan 8.150 nan 0.000 0.552 569 L N -0.907 120.309 121.223 -0.012 0.000 2.221 569 L HA 0.026 4.366 4.340 -0.000 0.000 0.202 569 L C 2.445 179.302 176.870 -0.021 0.000 1.074 569 L CA 1.455 56.284 54.840 -0.019 0.000 0.795 569 L CB -1.051 40.998 42.059 -0.016 0.000 0.960 569 L HN 0.233 nan 8.230 nan 0.000 0.458 570 T N 0.932 115.477 114.554 -0.015 0.000 2.639 570 T HA -0.120 4.230 4.350 -0.000 0.000 0.261 570 T C 1.907 176.599 174.700 -0.013 0.000 1.053 570 T CA 1.376 63.468 62.100 -0.013 0.000 1.158 570 T CB -0.359 68.504 68.868 -0.008 0.000 0.863 570 T HN 0.356 nan 8.240 nan 0.000 0.413 571 A N 0.518 123.332 122.820 -0.011 0.000 2.285 571 A HA 0.011 4.331 4.320 -0.000 0.000 0.214 571 A C 1.989 179.565 177.584 -0.014 0.000 1.188 571 A CA 0.950 52.980 52.037 -0.011 0.000 0.707 571 A CB -0.548 18.447 19.000 -0.009 0.000 0.771 571 A HN 0.402 nan 8.150 nan 0.000 0.488 572 L N -2.242 118.970 121.223 -0.018 0.000 2.694 572 L HA 0.317 4.657 4.340 -0.000 0.000 0.228 572 L C 1.715 178.567 176.870 -0.029 0.000 1.048 572 L CA 1.571 56.396 54.840 -0.024 0.000 0.887 572 L CB -0.456 41.587 42.059 -0.026 0.000 1.265 572 L HN 0.246 nan 8.230 nan 0.000 0.492 573 E N 0.119 120.301 120.200 -0.030 0.000 2.035 573 E HA -0.195 4.155 4.350 -0.000 0.000 0.204 573 E C 1.713 178.297 176.600 -0.028 0.000 1.025 573 E CA 2.548 58.927 56.400 -0.035 0.000 0.835 573 E CB -0.532 29.151 29.700 -0.029 0.000 0.764 573 E HN 0.504 nan 8.360 nan 0.000 0.457 574 T N 0.318 114.861 114.554 -0.019 0.000 2.411 574 T HA -0.195 4.155 4.350 -0.000 0.000 0.240 574 T C 1.419 176.111 174.700 -0.013 0.000 1.311 574 T CA 1.873 63.965 62.100 -0.013 0.000 1.306 574 T CB -0.922 67.940 68.868 -0.009 0.000 0.872 574 T HN 0.407 nan 8.240 nan 0.000 0.390 575 A N 1.638 124.451 122.820 -0.012 0.000 1.992 575 A HA 0.055 4.375 4.320 -0.000 0.000 0.203 575 A C 1.539 179.112 177.584 -0.019 0.000 1.420 575 A CA 0.364 52.394 52.037 -0.011 0.000 1.302 575 A CB -1.022 17.972 19.000 -0.010 0.000 0.726 575 A HN 0.548 nan 8.150 nan 0.000 0.565 576 L N -1.825 119.385 121.223 -0.022 0.000 2.628 576 L HA 0.205 4.545 4.340 -0.000 0.000 0.229 576 L C 1.203 178.058 176.870 -0.025 0.000 1.137 576 L CA 0.816 55.638 54.840 -0.031 0.000 0.909 576 L CB -0.364 41.672 42.059 -0.038 0.000 1.137 576 L HN 0.448 nan 8.230 nan 0.000 0.470 577 K N -0.767 119.626 120.400 -0.013 0.000 2.365 577 K HA 0.188 4.508 4.320 -0.000 0.000 0.195 577 K C 1.054 177.662 176.600 0.013 0.000 1.079 577 K CA 0.264 56.552 56.287 0.001 0.000 0.979 577 K CB 0.785 33.289 32.500 0.008 0.000 0.929 577 K HN 0.304 nan 8.250 nan 0.000 0.523 578 G N 0.965 109.769 108.800 0.006 0.000 2.547 578 G HA2 0.034 3.994 3.960 -0.000 0.000 0.291 578 G HA3 0.034 3.994 3.960 -0.000 0.000 0.291 578 G C -0.672 174.235 174.900 0.012 0.000 1.211 578 G CA -0.345 44.766 45.100 0.017 0.000 0.950 578 G HN 0.129 nan 8.290 nan 0.000 0.504 579 E N -0.281 119.939 120.200 0.032 0.000 2.320 579 E HA 0.071 4.421 4.350 -0.000 0.000 0.234 579 E C -0.763 175.843 176.600 0.010 0.000 1.290 579 E CA -0.294 56.125 56.400 0.031 0.000 1.545 579 E CB 0.031 29.783 29.700 0.086 0.000 1.379 579 E HN 0.263 nan 8.360 nan 0.000 0.437 580 D N 1.019 121.416 120.400 -0.005 0.000 2.460 580 D HA 0.087 4.726 4.640 -0.000 0.000 0.232 580 D C 0.436 176.722 176.300 -0.024 0.000 1.079 580 D CA -0.215 53.779 54.000 -0.010 0.000 0.864 580 D CB 1.301 42.097 40.800 -0.007 0.000 1.048 580 D HN 0.104 nan 8.370 nan 0.000 0.523 581 K N 2.465 122.849 120.400 -0.027 0.000 2.211 581 K HA 0.086 4.406 4.320 -0.000 0.000 0.201 581 K C 1.572 178.152 176.600 -0.034 0.000 1.052 581 K CA 0.696 56.959 56.287 -0.039 0.000 0.973 581 K CB 0.240 32.714 32.500 -0.042 0.000 0.766 581 K HN 0.318 nan 8.250 nan 0.000 0.466 582 A N 0.870 123.676 122.820 -0.024 0.000 1.968 582 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 582 A C 2.230 179.801 177.584 -0.021 0.000 1.169 582 A CA 1.391 53.415 52.037 -0.021 0.000 0.638 582 A CB -0.540 18.450 19.000 -0.015 0.000 0.812 582 A HN 0.417 nan 8.150 nan 0.000 0.446 583 A N 0.304 123.112 122.820 -0.020 0.000 1.873 583 A HA -0.063 4.256 4.320 -0.000 0.000 0.215 583 A C 2.082 179.652 177.584 -0.023 0.000 1.186 583 A CA 1.499 53.525 52.037 -0.018 0.000 0.616 583 A CB -0.594 18.397 19.000 -0.015 0.000 0.823 583 A HN 0.477 nan 8.150 nan 0.000 0.442 584 I N -0.231 120.322 120.570 -0.030 0.000 2.179 584 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 584 I C 2.267 178.363 176.117 -0.035 0.000 1.088 584 I CA 1.510 62.788 61.300 -0.036 0.000 1.357 584 I CB -0.470 37.500 38.000 -0.049 0.000 1.051 584 I HN 0.389 nan 8.210 nan 0.000 0.409 585 E N 0.853 121.031 120.200 -0.036 0.000 2.409 585 E HA -0.119 4.231 4.350 -0.000 0.000 0.198 585 E C 2.124 178.710 176.600 -0.024 0.000 1.024 585 E CA 0.935 57.315 56.400 -0.033 0.000 0.861 585 E CB -0.012 29.668 29.700 -0.035 0.000 0.788 585 E HN 0.538 nan 8.360 nan 0.000 0.521 586 A N 1.095 123.903 122.820 -0.021 0.000 1.984 586 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 586 A C 1.886 179.462 177.584 -0.014 0.000 1.173 586 A CA 0.562 52.590 52.037 -0.016 0.000 0.673 586 A CB 0.158 19.150 19.000 -0.013 0.000 0.830 586 A HN -0.098 nan 8.150 nan 0.000 0.453 587 K N -0.163 120.227 120.400 -0.017 0.000 2.288 587 K HA 0.136 4.456 4.320 -0.000 0.000 0.201 587 K C 1.731 178.322 176.600 -0.015 0.000 1.048 587 K CA 0.876 57.154 56.287 -0.016 0.000 0.956 587 K CB -0.472 32.018 32.500 -0.018 0.000 0.746 587 K HN 0.563 nan 8.250 nan 0.000 0.461 588 M N 0.064 119.654 119.600 -0.017 0.000 2.175 588 M HA -0.176 4.304 4.480 -0.000 0.000 0.264 588 M C 2.184 178.479 176.300 -0.009 0.000 1.063 588 M CA 1.457 56.748 55.300 -0.014 0.000 1.119 588 M CB -0.167 32.422 32.600 -0.019 0.000 1.377 588 M HN 0.012 nan 8.290 nan 0.000 0.415 589 Q N 1.312 121.106 119.800 -0.010 0.000 2.046 589 Q HA -0.163 4.177 4.340 -0.000 0.000 0.200 589 Q C 1.437 177.434 176.000 -0.005 0.000 0.975 589 Q CA 1.840 57.639 55.803 -0.007 0.000 0.836 589 Q CB -0.233 28.501 28.738 -0.008 0.000 0.896 589 Q HN 0.500 nan 8.270 nan 0.000 0.428 590 E N -0.262 119.934 120.200 -0.006 0.000 2.333 590 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 590 E C 1.666 178.264 176.600 -0.004 0.000 1.007 590 E CA 0.603 57.000 56.400 -0.005 0.000 0.845 590 E CB -0.114 29.583 29.700 -0.006 0.000 0.766 590 E HN 0.296 nan 8.360 nan 0.000 0.507 591 L N 1.023 122.243 121.223 -0.004 0.000 2.022 591 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 591 L C 2.173 179.044 176.870 0.001 0.000 1.076 591 L CA 1.978 56.817 54.840 -0.002 0.000 0.749 591 L CB -1.046 41.011 42.059 -0.002 0.000 0.903 591 L HN -0.002 nan 8.230 nan 0.000 0.439 592 A N -0.501 122.320 122.820 0.002 0.000 1.849 592 A HA -0.411 3.909 4.320 -0.000 0.000 0.216 592 A C 2.230 179.815 177.584 0.002 0.000 1.225 592 A CA 2.675 54.715 52.037 0.004 0.000 0.653 592 A CB -1.406 17.596 19.000 0.003 0.000 0.844 592 A HN 0.699 nan 8.150 nan 0.000 0.453 593 Q N -1.375 118.425 119.800 0.001 0.000 2.265 593 Q HA -0.268 4.072 4.340 -0.000 0.000 0.219 593 Q C 1.518 177.518 176.000 0.001 0.000 1.031 593 Q CA 2.842 58.645 55.803 0.000 0.000 0.949 593 Q CB -0.408 28.330 28.738 -0.001 0.000 1.022 593 Q HN 0.581 nan 8.270 nan 0.000 0.419 594 V N -0.481 119.433 119.914 0.001 0.000 3.483 594 V HA 0.147 4.267 4.120 -0.000 0.000 0.301 594 V C 0.178 176.274 176.094 0.003 0.000 1.389 594 V CA 0.756 63.057 62.300 0.001 0.000 1.101 594 V CB 0.775 32.598 31.823 0.000 0.000 0.971 594 V HN 0.352 nan 8.190 nan 0.000 0.434 595 S N -0.230 115.472 115.700 0.004 0.000 2.574 595 S HA 0.122 4.592 4.470 -0.000 0.000 0.242 595 S C 1.266 175.869 174.600 0.005 0.000 0.982 595 S CA -0.030 58.173 58.200 0.005 0.000 0.977 595 S CB 0.794 63.998 63.200 0.007 0.000 0.814 595 S HN 0.573 nan 8.310 nan 0.000 0.464 596 Q N 2.513 122.315 119.800 0.004 0.000 2.224 596 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 596 Q C 1.807 177.809 176.000 0.004 0.000 0.970 596 Q CA 1.502 57.307 55.803 0.004 0.000 0.865 596 Q CB -0.069 28.670 28.738 0.003 0.000 0.922 596 Q HN 0.294 nan 8.270 nan 0.000 0.445 597 K N -0.979 119.424 120.400 0.004 0.000 2.356 597 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 597 K C 1.516 178.118 176.600 0.004 0.000 1.037 597 K CA 0.181 56.470 56.287 0.003 0.000 1.014 597 K CB 0.032 32.534 32.500 0.003 0.000 0.815 597 K HN 0.312 nan 8.250 nan 0.000 0.507 598 L N -0.221 121.005 121.223 0.005 0.000 2.162 598 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 598 L C 1.929 178.803 176.870 0.006 0.000 1.086 598 L CA 0.637 55.481 54.840 0.006 0.000 0.778 598 L CB -0.112 41.952 42.059 0.008 0.000 0.928 598 L HN 0.207 nan 8.230 nan 0.000 0.446 599 M N 0.311 119.914 119.600 0.006 0.000 2.089 599 M HA -0.293 4.187 4.480 -0.000 0.000 0.257 599 M C 1.898 178.200 176.300 0.004 0.000 1.071 599 M CA 2.059 57.362 55.300 0.005 0.000 1.096 599 M CB -0.226 32.377 32.600 0.005 0.000 1.330 599 M HN 0.158 nan 8.290 nan 0.000 0.403 600 E N -0.642 119.561 120.200 0.004 0.000 2.046 600 E HA -0.021 4.329 4.350 -0.000 0.000 0.190 600 E C 1.563 178.165 176.600 0.003 0.000 0.982 600 E CA 0.910 57.312 56.400 0.003 0.000 0.800 600 E CB -0.250 29.451 29.700 0.002 0.000 0.756 600 E HN 0.358 nan 8.360 nan 0.000 0.449 601 I N 0.578 121.150 120.570 0.003 0.000 3.369 601 I HA 0.033 4.203 4.170 -0.000 0.000 0.288 601 I C 0.604 176.723 176.117 0.003 0.000 1.321 601 I CA 0.456 61.758 61.300 0.003 0.000 1.358 601 I CB -2.050 35.952 38.000 0.004 0.000 1.038 601 I HN -0.035 nan 8.210 nan 0.000 0.516 602 A N 0.000 122.822 122.820 0.003 0.000 2.254 602 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 602 A CA 0.000 52.038 52.037 0.002 0.000 0.836 602 A CB 0.000 19.002 19.000 0.003 0.000 0.831 602 A HN 0.000 nan 8.150 nan 0.000 0.486