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_A 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 ME 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 0.000 176.097 176.094 0.005 0.000 1.182 389 V CA 0.000 62.303 62.300 0.005 0.000 1.235 389 V CB 0.000 31.826 31.823 0.006 0.000 1.184 390 L N 1.067 122.292 121.223 0.005 0.000 2.575 390 L HA 0.409 4.749 4.340 -0.001 0.000 0.228 390 L C -0.013 176.860 176.870 0.005 0.000 1.075 390 L CA 0.798 55.641 54.840 0.004 0.000 0.867 390 L CB 0.958 43.019 42.059 0.004 0.000 1.097 390 L HN 0.804 nan 8.230 nan 0.000 0.485 391 L N -1.617 119.609 121.223 0.005 0.000 2.479 391 L HA 0.747 5.086 4.340 -0.001 0.000 0.255 391 L C -1.062 175.812 176.870 0.007 0.000 1.026 391 L CA -1.326 53.517 54.840 0.006 0.000 0.842 391 L CB 1.610 43.672 42.059 0.006 0.000 1.444 391 L HN -0.159 nan 8.230 nan 0.000 0.409 392 L N -0.001 121.226 121.223 0.008 0.000 2.794 392 L HA 0.406 4.745 4.340 -0.001 0.000 0.261 392 L C -1.387 175.490 176.870 0.011 0.000 0.989 392 L CA -0.652 54.194 54.840 0.010 0.000 0.900 392 L CB 2.502 44.567 42.059 0.010 0.000 1.473 392 L HN 0.624 nan 8.230 nan 0.000 0.414 393 D N 1.773 122.181 120.400 0.013 0.000 2.351 393 D HA 0.463 5.102 4.640 -0.001 0.000 0.251 393 D C -0.338 175.973 176.300 0.018 0.000 1.137 393 D CA 0.213 54.223 54.000 0.015 0.000 0.879 393 D CB 1.802 42.612 40.800 0.017 0.000 1.181 393 D HN 0.311 nan 8.370 nan 0.000 0.448 394 V N -0.452 119.473 119.914 0.018 0.000 3.141 394 V HA 0.632 4.751 4.120 -0.001 0.000 0.312 394 V C -0.065 176.044 176.094 0.025 0.000 1.157 394 V CA -0.828 61.485 62.300 0.021 0.000 1.041 394 V CB 1.960 33.792 31.823 0.016 0.000 1.071 394 V HN 0.374 nan 8.190 nan 0.000 0.441 395 T N 2.905 117.477 114.554 0.030 0.000 2.733 395 T HA 0.482 4.831 4.350 -0.001 0.000 0.294 395 T C -1.367 173.350 174.700 0.029 0.000 0.956 395 T CA -1.172 60.950 62.100 0.036 0.000 0.987 395 T CB 1.394 70.294 68.868 0.054 0.000 0.920 395 T HN 0.815 nan 8.240 nan 0.000 0.470 396 P HA 0.028 nan 4.420 nan 0.000 0.217 396 P C 0.117 177.428 177.300 0.018 0.000 1.151 396 P CA 0.777 63.888 63.100 0.018 0.000 0.828 396 P CB 0.419 32.129 31.700 0.015 0.000 0.788 397 L N -0.923 120.315 121.223 0.024 0.000 2.333 397 L HA 0.322 4.661 4.340 -0.001 0.000 0.269 397 L C 0.547 177.438 176.870 0.034 0.000 1.010 397 L CA -1.054 53.800 54.840 0.024 0.000 0.818 397 L CB 1.764 43.836 42.059 0.022 0.000 1.306 397 L HN -0.261 nan 8.230 nan 0.000 0.430 398 S N 1.960 117.675 115.700 0.025 0.000 2.558 398 S HA 0.354 4.823 4.470 -0.001 0.000 0.288 398 S C -0.310 174.321 174.600 0.051 0.000 1.318 398 S CA -0.144 58.070 58.200 0.025 0.000 1.056 398 S CB 0.137 63.341 63.200 0.007 0.000 0.853 398 S HN 0.258 nan 8.310 nan 0.000 0.505 399 L N 1.935 123.201 121.223 0.073 0.000 2.381 399 L HA 0.824 5.163 4.340 -0.001 0.000 0.268 399 L C 0.616 177.518 176.870 0.052 0.000 0.997 399 L CA -0.483 54.452 54.840 0.157 0.000 0.818 399 L CB 2.072 44.327 42.059 0.327 0.000 1.310 399 L HN 0.853 nan 8.230 nan 0.000 0.416 400 G N 2.345 111.200 108.800 0.092 0.000 2.588 400 G HA2 0.645 4.605 3.960 -0.001 0.000 0.281 400 G HA3 0.645 4.605 3.960 -0.001 0.000 0.281 400 G C -1.660 173.290 174.900 0.083 0.000 1.223 400 G CA -0.367 44.677 45.100 -0.094 0.000 0.871 400 G HN 0.689 nan 8.290 nan 0.000 0.492 401 I N -2.240 118.323 120.570 -0.012 0.000 3.006 401 I HA 0.729 4.899 4.170 -0.001 0.000 0.306 401 I C -1.129 174.937 176.117 -0.085 0.000 1.250 401 I CA -0.899 60.383 61.300 -0.030 0.000 0.996 401 I CB 2.635 40.571 38.000 -0.106 0.000 1.261 401 I HN 0.570 nan 8.210 nan 0.000 0.442 402 E N 3.324 123.462 120.200 -0.104 0.000 2.129 402 E HA 0.282 4.632 4.350 -0.001 0.000 0.283 402 E C -0.392 176.163 176.600 -0.075 0.000 1.080 402 E CA -0.342 56.004 56.400 -0.089 0.000 0.867 402 E CB 0.783 30.417 29.700 -0.110 0.000 1.056 402 E HN 0.725 nan 8.360 nan 0.000 0.404 403 T N 1.438 115.971 114.554 -0.036 0.000 2.881 403 T HA 0.229 4.579 4.350 -0.001 0.000 0.278 403 T C 0.753 175.454 174.700 0.003 0.000 0.982 403 T CA -0.983 61.111 62.100 -0.010 0.000 0.989 403 T CB 0.956 69.856 68.868 0.055 0.000 1.058 403 T HN 0.587 nan 8.240 nan 0.000 0.529 404 M N 1.483 121.089 119.600 0.010 0.000 2.286 404 M HA 0.259 4.738 4.480 -0.001 0.000 0.365 404 M C 1.215 177.499 176.300 -0.026 0.000 1.443 404 M CA 2.116 57.413 55.300 -0.004 0.000 0.951 404 M CB -0.817 31.785 32.600 0.005 0.000 1.961 404 M HN 1.273 nan 8.290 nan 0.000 0.468 405 G N 2.440 111.220 108.800 -0.034 0.000 2.231 405 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.206 405 G HA3 -0.129 3.831 3.960 -0.001 0.000 0.206 405 G C 0.652 175.548 174.900 -0.007 0.000 0.996 405 G CA 0.009 45.068 45.100 -0.069 0.000 0.645 405 G HN 1.837 nan 8.290 nan 0.000 0.498 406 G N -1.449 107.382 108.800 0.051 0.000 2.248 406 G HA2 0.208 4.168 3.960 -0.001 0.000 0.252 406 G HA3 0.208 4.168 3.960 -0.001 0.000 0.252 406 G C 0.316 175.356 174.900 0.233 0.000 1.085 406 G CA 0.890 46.068 45.100 0.129 0.000 0.845 406 G HN 2.015 nan 8.290 nan 0.000 0.494 407 V N 1.039 121.042 119.914 0.148 0.000 2.735 407 V HA 0.855 4.974 4.120 -0.001 0.000 0.310 407 V C 0.429 176.566 176.094 0.072 0.000 1.061 407 V CA -0.853 61.552 62.300 0.175 0.000 0.913 407 V CB 1.845 33.734 31.823 0.109 0.000 1.005 407 V HN 0.631 nan 8.190 nan 0.000 0.428 408 M N 5.469 125.104 119.600 0.058 0.000 2.233 408 M HA 0.509 4.988 4.480 -0.001 0.000 0.355 408 M C -0.708 175.610 176.300 0.031 0.000 1.191 408 M CA 0.222 55.531 55.300 0.015 0.000 1.101 408 M CB 1.220 33.816 32.600 -0.007 0.000 1.592 408 M HN 0.756 nan 8.290 nan 0.000 0.461 409 T N 3.067 117.639 114.554 0.031 0.000 2.885 409 T HA 0.493 4.843 4.350 -0.001 0.000 0.285 409 T C -0.643 174.072 174.700 0.025 0.000 1.019 409 T CA -0.526 61.608 62.100 0.056 0.000 1.010 409 T CB 1.740 70.692 68.868 0.140 0.000 1.022 409 T HN 0.674 nan 8.240 nan 0.000 0.466 410 T N 3.332 117.891 114.554 0.008 0.000 2.797 410 T HA 0.387 4.737 4.350 -0.001 0.000 0.279 410 T C 0.400 175.050 174.700 -0.084 0.000 0.991 410 T CA -0.650 61.422 62.100 -0.048 0.000 0.979 410 T CB 1.201 70.046 68.868 -0.039 0.000 0.943 410 T HN 0.191 nan 8.240 nan 0.000 0.444 411 L N 2.311 123.415 121.223 -0.198 0.000 2.435 411 L HA 0.506 4.846 4.340 -0.001 0.000 0.195 411 L C 0.470 177.223 176.870 -0.194 0.000 1.072 411 L CA 1.013 55.727 54.840 -0.209 0.000 0.833 411 L CB -0.166 41.407 42.059 -0.811 0.000 1.081 411 L HN 0.588 nan 8.230 nan 0.000 0.485 412 I N 0.088 120.581 120.570 -0.128 0.000 2.378 412 I HA 0.395 4.565 4.170 -0.001 0.000 0.291 412 I C 0.152 176.244 176.117 -0.041 0.000 0.992 412 I CA -0.508 60.769 61.300 -0.039 0.000 1.154 412 I CB 1.722 39.792 38.000 0.116 0.000 1.315 412 I HN 0.005 nan 8.210 nan 0.000 0.448 413 A N 6.400 129.181 122.820 -0.065 0.000 2.354 413 A HA 0.334 4.654 4.320 -0.001 0.000 0.269 413 A C 0.124 177.701 177.584 -0.011 0.000 1.109 413 A CA -0.615 51.396 52.037 -0.042 0.000 0.800 413 A CB 0.285 19.250 19.000 -0.057 0.000 1.045 413 A HN 0.810 nan 8.150 nan 0.000 0.489 414 K N 1.684 122.083 120.400 -0.003 0.000 2.511 414 K HA 0.032 4.352 4.320 -0.001 0.000 0.280 414 K C -0.128 176.475 176.600 0.005 0.000 1.008 414 K CA 1.038 57.329 56.287 0.007 0.000 1.050 414 K CB -0.307 32.196 32.500 0.006 0.000 0.889 414 K HN 0.809 nan 8.250 nan 0.000 0.484 415 N N 0.244 118.951 118.700 0.011 0.000 2.999 415 N HA -0.144 4.596 4.740 -0.001 0.000 0.242 415 N C -1.178 174.338 175.510 0.009 0.000 1.016 415 N CA 0.799 53.855 53.050 0.010 0.000 0.894 415 N CB -0.999 37.491 38.487 0.005 0.000 1.113 415 N HN 0.778 nan 8.380 nan 0.000 0.555 416 T N 1.270 115.831 114.554 0.011 0.000 2.930 416 T HA 0.198 4.548 4.350 -0.001 0.000 0.306 416 T C 0.895 175.608 174.700 0.021 0.000 1.045 416 T CA 0.330 62.437 62.100 0.012 0.000 1.134 416 T CB 0.634 69.510 68.868 0.015 0.000 0.961 416 T HN 0.221 nan 8.240 nan 0.000 0.545 417 T N 2.100 116.666 114.554 0.019 0.000 2.779 417 T HA 0.457 4.807 4.350 -0.001 0.000 0.296 417 T C 0.473 175.192 174.700 0.032 0.000 0.938 417 T CA -0.836 61.278 62.100 0.023 0.000 1.119 417 T CB -0.392 68.487 68.868 0.018 0.000 0.891 417 T HN 0.466 nan 8.240 nan 0.000 0.526 418 I N 3.340 123.930 120.570 0.033 0.000 2.532 418 I HA 0.414 4.583 4.170 -0.001 0.000 0.292 418 I C -1.820 174.318 176.117 0.034 0.000 1.014 418 I CA -2.752 58.572 61.300 0.040 0.000 1.340 418 I CB 0.360 38.385 38.000 0.041 0.000 1.422 418 I HN 0.413 nan 8.210 nan 0.000 0.528 419 P HA 0.239 nan 4.420 nan 0.000 0.274 419 P C -0.451 176.883 177.300 0.056 0.000 1.246 419 P CA -0.099 63.030 63.100 0.049 0.000 0.795 419 P CB 1.327 33.053 31.700 0.044 0.000 1.006 420 T N -0.632 113.966 114.554 0.074 0.000 3.047 420 T HA 0.374 4.723 4.350 -0.001 0.000 0.340 420 T C -1.673 173.103 174.700 0.127 0.000 1.421 420 T CA -0.743 61.410 62.100 0.089 0.000 1.090 420 T CB 1.217 70.135 68.868 0.084 0.000 1.292 420 T HN 0.533 nan 8.240 nan 0.000 0.480 421 K N 2.213 122.695 120.400 0.137 0.000 2.324 421 K HA 0.675 4.995 4.320 -0.001 0.000 0.253 421 K C -1.757 174.987 176.600 0.241 0.000 0.932 421 K CA -0.699 55.691 56.287 0.171 0.000 0.799 421 K CB 1.179 33.747 32.500 0.114 0.000 1.154 421 K HN 0.708 nan 8.250 nan 0.000 0.425 422 H N 0.647 119.808 119.070 0.152 0.000 2.966 422 H HA 0.399 4.955 4.556 -0.001 0.000 0.347 422 H C -1.657 173.752 175.328 0.135 0.000 1.048 422 H CA -0.364 55.751 56.048 0.111 0.000 1.295 422 H CB 1.664 31.468 29.762 0.070 0.000 1.744 422 H HN 0.550 nan 8.280 nan 0.000 0.513 423 S N 3.819 119.253 115.700 -0.442 0.000 2.501 423 S HA 0.506 4.976 4.470 -0.001 0.000 0.301 423 S C -0.867 173.440 174.600 -0.488 0.000 1.096 423 S CA -0.841 57.185 58.200 -0.290 0.000 1.063 423 S CB 1.930 65.052 63.200 -0.130 0.000 1.042 423 S HN 0.685 nan 8.310 nan 0.000 0.494 424 Q N 1.120 120.783 119.800 -0.227 0.000 2.377 424 Q HA 0.601 4.940 4.340 -0.001 0.000 0.279 424 Q C -2.174 173.635 176.000 -0.317 0.000 1.049 424 Q CA -0.700 54.916 55.803 -0.312 0.000 0.825 424 Q CB 1.527 30.028 28.738 -0.395 0.000 1.401 424 Q HN 0.475 nan 8.270 nan 0.000 0.404 425 V N 4.142 123.815 119.914 -0.402 0.000 2.370 425 V HA 0.522 4.642 4.120 -0.001 0.000 0.279 425 V C -0.827 174.987 176.094 -0.467 0.000 1.029 425 V CA -0.194 61.944 62.300 -0.269 0.000 0.870 425 V CB 0.456 32.199 31.823 -0.134 0.000 0.984 425 V HN 0.611 nan 8.190 nan 0.000 0.451 426 F N 2.225 122.175 119.950 -0.001 0.000 2.575 426 F HA 0.741 5.268 4.527 -0.000 0.000 0.330 426 F C 0.700 176.499 175.800 -0.000 0.000 1.056 426 F CA -0.358 57.642 58.000 -0.001 0.000 0.964 426 F CB 2.055 41.057 39.000 0.003 0.000 1.258 426 F HN 0.459 nan 8.300 nan 0.000 0.484 427 S N -1.128 114.693 115.700 0.201 0.000 2.855 427 S HA 0.658 5.128 4.470 -0.001 0.000 0.308 427 S C -0.788 173.869 174.600 0.095 0.000 1.077 427 S CA -0.473 57.791 58.200 0.108 0.000 0.896 427 S CB 1.136 64.366 63.200 0.050 0.000 1.339 427 S HN 0.708 nan 8.310 nan 0.000 0.602 428 T N -0.034 114.550 114.554 0.050 0.000 2.928 428 T HA 0.735 5.084 4.350 -0.001 0.000 0.284 428 T C 1.012 175.729 174.700 0.028 0.000 1.008 428 T CA -0.199 61.921 62.100 0.032 0.000 1.057 428 T CB 1.274 70.151 68.868 0.015 0.000 1.018 428 T HN 0.646 nan 8.240 nan 0.000 0.493 429 A N 2.044 124.887 122.820 0.037 0.000 1.825 429 A HA 0.149 4.469 4.320 -0.001 0.000 0.214 429 A C 1.187 178.817 177.584 0.077 0.000 1.206 429 A CA 0.729 52.812 52.037 0.076 0.000 0.609 429 A CB -0.391 18.645 19.000 0.059 0.000 0.851 429 A HN 0.858 nan 8.150 nan 0.000 0.445 430 E N 0.086 120.292 120.200 0.009 0.000 2.390 430 E HA 0.359 4.708 4.350 -0.001 0.000 0.249 430 E C -1.285 175.277 176.600 -0.062 0.000 0.981 430 E CA -0.846 55.497 56.400 -0.095 0.000 0.860 430 E CB 0.084 29.718 29.700 -0.111 0.000 1.278 430 E HN 0.302 nan 8.360 nan 0.000 0.416 431 D N 1.217 121.584 120.400 -0.055 0.000 2.341 431 D HA 0.148 4.788 4.640 -0.001 0.000 0.245 431 D C 0.142 176.456 176.300 0.023 0.000 1.106 431 D CA 0.033 54.025 54.000 -0.013 0.000 0.905 431 D CB 0.300 41.105 40.800 0.007 0.000 1.202 431 D HN 0.291 nan 8.370 nan 0.000 0.426 432 N N 0.708 119.417 118.700 0.015 0.000 2.818 432 N HA -0.212 4.528 4.740 -0.001 0.000 0.250 432 N C -0.432 175.092 175.510 0.024 0.000 1.108 432 N CA 0.459 53.522 53.050 0.022 0.000 0.745 432 N CB -1.186 37.319 38.487 0.031 0.000 1.104 432 N HN 0.591 nan 8.380 nan 0.000 0.557 433 Q N 0.697 120.509 119.800 0.020 0.000 2.323 433 Q HA 0.298 4.637 4.340 -0.001 0.000 0.257 433 Q C 0.864 176.875 176.000 0.018 0.000 1.022 433 Q CA 0.100 55.916 55.803 0.021 0.000 0.919 433 Q CB 0.399 29.149 28.738 0.019 0.000 1.220 433 Q HN 0.344 nan 8.270 nan 0.000 0.427 434 S N 2.074 117.786 115.700 0.019 0.000 2.597 434 S HA 0.570 5.040 4.470 -0.001 0.000 0.224 434 S C -0.006 174.605 174.600 0.018 0.000 0.955 434 S CA 0.047 58.258 58.200 0.019 0.000 0.933 434 S CB 0.591 63.801 63.200 0.018 0.000 0.788 434 S HN 0.605 nan 8.310 nan 0.000 0.488 435 A N 0.412 123.241 122.820 0.015 0.000 2.569 435 A HA 0.591 4.910 4.320 -0.001 0.000 0.292 435 A C -0.958 176.625 177.584 -0.003 0.000 1.032 435 A CA -0.443 51.600 52.037 0.010 0.000 0.669 435 A CB 0.420 19.427 19.000 0.012 0.000 1.290 435 A HN 1.096 nan 8.150 nan 0.000 0.422 436 V N -1.630 118.272 119.914 -0.019 0.000 3.001 436 V HA 0.942 5.061 4.120 -0.001 0.000 0.314 436 V C -0.164 175.870 176.094 -0.100 0.000 1.099 436 V CA -0.645 61.623 62.300 -0.052 0.000 0.989 436 V CB 1.616 33.403 31.823 -0.059 0.000 1.040 436 V HN 1.010 nan 8.190 nan 0.000 0.434 437 T N 4.489 118.969 114.554 -0.124 0.000 2.795 437 T HA 0.600 4.949 4.350 -0.001 0.000 0.282 437 T C -0.205 174.327 174.700 -0.281 0.000 0.980 437 T CA -0.146 61.844 62.100 -0.182 0.000 1.012 437 T CB 0.873 69.679 68.868 -0.103 0.000 0.936 437 T HN 0.562 nan 8.240 nan 0.000 0.457 438 I N 3.947 124.203 120.570 -0.524 0.000 2.377 438 I HA 0.178 4.348 4.170 -0.001 0.000 0.282 438 I C 0.273 176.175 176.117 -0.358 0.000 1.091 438 I CA -0.301 60.634 61.300 -0.607 0.000 1.207 438 I CB -0.095 37.202 38.000 -1.171 0.000 1.429 438 I HN 0.735 nan 8.210 nan 0.000 0.491 439 H N 5.055 123.988 119.070 -0.228 0.000 2.640 439 H HA 0.478 5.033 4.556 -0.001 0.000 0.297 439 H C -0.726 174.588 175.328 -0.023 0.000 1.073 439 H CA -0.551 55.438 56.048 -0.100 0.000 1.305 439 H CB 1.241 30.959 29.762 -0.075 0.000 1.404 439 H HN 0.258 nan 8.280 nan 0.000 0.459 440 V N 6.769 126.865 119.914 0.304 0.000 2.785 440 V HA 0.288 4.408 4.120 -0.001 0.000 0.300 440 V C 0.014 176.198 176.094 0.149 0.000 1.062 440 V CA -0.412 62.022 62.300 0.223 0.000 1.029 440 V CB 1.493 33.428 31.823 0.186 0.000 1.024 440 V HN 0.648 nan 8.190 nan 0.000 0.477 441 L N 3.326 124.626 121.223 0.127 0.000 2.549 441 L HA 0.511 4.850 4.340 -0.001 0.000 0.259 441 L C -0.863 176.055 176.870 0.081 0.000 0.934 441 L CA -0.370 54.501 54.840 0.050 0.000 0.865 441 L CB 2.126 44.161 42.059 -0.039 0.000 1.352 441 L HN 0.635 nan 8.230 nan 0.000 0.410 442 Q N 1.683 121.513 119.800 0.051 0.000 2.330 442 Q HA 0.793 5.132 4.340 -0.001 0.000 0.269 442 Q C -0.664 175.348 176.000 0.021 0.000 1.022 442 Q CA -0.367 55.465 55.803 0.048 0.000 0.796 442 Q CB 2.463 31.229 28.738 0.047 0.000 1.271 442 Q HN 0.857 nan 8.270 nan 0.000 0.450 443 G N 2.253 111.064 108.800 0.018 0.000 2.352 443 G HA2 0.018 3.978 3.960 -0.001 0.000 0.305 443 G HA3 0.018 3.978 3.960 -0.001 0.000 0.305 443 G C -0.790 174.112 174.900 0.003 0.000 1.537 443 G CA -0.606 44.497 45.100 0.004 0.000 0.959 443 G HN 0.520 nan 8.290 nan 0.000 0.668 444 E N 0.056 120.255 120.200 -0.002 0.000 2.476 444 E HA 0.149 4.499 4.350 -0.001 0.000 0.196 444 E C 1.048 177.646 176.600 -0.004 0.000 1.029 444 E CA 0.060 56.459 56.400 -0.002 0.000 0.896 444 E CB 0.367 30.066 29.700 -0.002 0.000 1.012 444 E HN 0.349 nan 8.360 nan 0.000 0.475 445 R N 0.601 121.095 120.500 -0.010 0.000 2.643 445 R HA 0.318 4.657 4.340 -0.001 0.000 0.272 445 R C 1.255 177.553 176.300 -0.003 0.000 0.995 445 R CA -0.571 55.519 56.100 -0.017 0.000 1.032 445 R CB 1.076 31.350 30.300 -0.043 0.000 1.126 445 R HN -0.162 nan 8.270 nan 0.000 0.505 446 K N 1.146 121.553 120.400 0.012 0.000 2.099 446 K HA 0.039 4.359 4.320 -0.001 0.000 0.203 446 K C 0.846 177.513 176.600 0.111 0.000 1.047 446 K CA 0.584 56.923 56.287 0.087 0.000 0.963 446 K CB 0.067 32.668 32.500 0.168 0.000 0.759 446 K HN 0.329 nan 8.250 nan 0.000 0.451 447 R N 1.557 122.021 120.500 -0.060 0.000 2.351 447 R HA 0.125 4.464 4.340 -0.001 0.000 0.318 447 R C 0.951 177.187 176.300 -0.106 0.000 1.055 447 R CA 0.021 55.983 56.100 -0.231 0.000 0.968 447 R CB 0.670 30.539 30.300 -0.718 0.000 0.974 447 R HN 0.130 nan 8.270 nan 0.000 0.439 448 A N 4.503 127.307 122.820 -0.027 0.000 1.978 448 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 448 A C 2.046 179.570 177.584 -0.101 0.000 1.170 448 A CA 1.895 53.891 52.037 -0.070 0.000 0.636 448 A CB -0.396 18.556 19.000 -0.081 0.000 0.810 448 A HN 0.870 nan 8.150 nan 0.000 0.448 449 A N -0.294 122.472 122.820 -0.091 0.000 1.972 449 A HA -0.127 4.193 4.320 -0.001 0.000 0.219 449 A C 1.443 178.979 177.584 -0.079 0.000 1.169 449 A CA 1.714 53.706 52.037 -0.076 0.000 0.635 449 A CB -0.447 18.511 19.000 -0.070 0.000 0.810 449 A HN 0.398 nan 8.150 nan 0.000 0.446 450 D N 0.485 120.822 120.400 -0.105 0.000 2.324 450 D HA 0.074 4.714 4.640 -0.001 0.000 0.235 450 D C 0.055 176.316 176.300 -0.064 0.000 1.095 450 D CA 0.190 54.135 54.000 -0.093 0.000 0.871 450 D CB -0.087 40.638 40.800 -0.125 0.000 0.906 450 D HN 0.511 nan 8.370 nan 0.000 0.522 451 N N 0.113 118.777 118.700 -0.059 0.000 2.577 451 N HA 0.186 4.926 4.740 -0.001 0.000 0.285 451 N C -0.340 175.153 175.510 -0.029 0.000 1.309 451 N CA -0.768 52.258 53.050 -0.040 0.000 0.798 451 N CB 1.310 39.773 38.487 -0.040 0.000 1.463 451 N HN -0.241 nan 8.380 nan 0.000 0.518 452 K N 1.102 121.495 120.400 -0.010 0.000 2.292 452 K HA 0.115 4.434 4.320 -0.001 0.000 0.290 452 K C -0.389 176.225 176.600 0.024 0.000 1.083 452 K CA -0.078 56.214 56.287 0.009 0.000 0.918 452 K CB -0.097 32.411 32.500 0.014 0.000 1.089 452 K HN 0.442 nan 8.250 nan 0.000 0.473 453 S N 5.274 121.002 115.700 0.047 0.000 2.481 453 S HA 0.103 4.572 4.470 -0.001 0.000 0.282 453 S C 0.892 175.559 174.600 0.110 0.000 1.243 453 S CA -0.433 57.841 58.200 0.123 0.000 1.078 453 S CB -0.050 63.333 63.200 0.305 0.000 0.916 453 S HN 0.712 nan 8.310 nan 0.000 0.495 454 L N 4.945 126.232 121.223 0.107 0.000 2.509 454 L HA 0.365 4.705 4.340 -0.001 0.000 0.222 454 L C 1.311 178.221 176.870 0.068 0.000 1.123 454 L CA 0.349 55.231 54.840 0.070 0.000 0.856 454 L CB -0.566 41.527 42.059 0.056 0.000 0.985 454 L HN 0.921 nan 8.230 nan 0.000 0.456 455 G N 0.199 109.065 108.800 0.111 0.000 2.326 455 G HA2 0.164 4.124 3.960 -0.001 0.000 0.413 455 G HA3 0.164 4.124 3.960 -0.001 0.000 0.413 455 G C -1.638 173.325 174.900 0.106 0.000 1.444 455 G CA -0.609 44.537 45.100 0.077 0.000 1.002 455 G HN 0.116 nan 8.290 nan 0.000 0.649 456 Q N -1.207 118.621 119.800 0.046 0.000 2.565 456 Q HA 0.902 5.242 4.340 -0.001 0.000 0.294 456 Q C -1.028 175.075 176.000 0.173 0.000 1.005 456 Q CA -1.182 54.637 55.803 0.027 0.000 0.771 456 Q CB 2.721 31.294 28.738 -0.274 0.000 1.486 456 Q HN 1.853 nan 8.270 nan 0.000 0.422 457 F N -1.856 118.062 119.950 -0.053 0.000 2.779 457 F HA 0.592 5.118 4.527 -0.002 0.000 0.316 457 F C -1.955 173.829 175.800 -0.027 0.000 1.164 457 F CA -1.074 56.903 58.000 -0.038 0.000 0.924 457 F CB 1.605 40.591 39.000 -0.025 0.000 1.348 457 F HN 0.637 nan 8.300 nan 0.000 0.467 458 N N 1.158 119.949 118.700 0.151 0.000 2.399 458 N HA 0.520 5.260 4.740 -0.001 0.000 0.280 458 N C -2.031 173.565 175.510 0.144 0.000 1.008 458 N CA -0.730 52.345 53.050 0.041 0.000 0.894 458 N CB 2.167 40.676 38.487 0.036 0.000 1.273 458 N HN 0.594 nan 8.380 nan 0.000 0.486 459 L N 3.703 124.967 121.223 0.068 0.000 2.255 459 L HA 0.409 4.748 4.340 -0.001 0.000 0.289 459 L C -0.947 175.956 176.870 0.056 0.000 1.046 459 L CA -0.411 54.493 54.840 0.107 0.000 0.816 459 L CB 0.047 42.172 42.059 0.109 0.000 1.197 459 L HN 0.567 nan 8.230 nan 0.000 0.427 460 D N 2.661 123.098 120.400 0.061 0.000 2.481 460 D HA 0.731 5.370 4.640 -0.001 0.000 0.244 460 D C 0.490 176.812 176.300 0.038 0.000 1.057 460 D CA -0.208 53.817 54.000 0.041 0.000 0.848 460 D CB 1.703 42.526 40.800 0.038 0.000 1.388 460 D HN 0.753 nan 8.370 nan 0.000 0.475 461 G N 0.969 109.786 108.800 0.030 0.000 2.143 461 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.175 461 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.175 461 G C -0.101 174.814 174.900 0.026 0.000 1.004 461 G CA -0.288 44.828 45.100 0.026 0.000 0.671 461 G HN 0.683 nan 8.290 nan 0.000 0.512 462 I N 1.540 122.126 120.570 0.026 0.000 2.496 462 I HA 0.213 4.383 4.170 -0.001 0.000 0.285 462 I C 0.950 177.079 176.117 0.020 0.000 1.080 462 I CA -0.683 60.632 61.300 0.025 0.000 1.404 462 I CB 0.479 38.495 38.000 0.026 0.000 1.403 462 I HN 0.277 nan 8.210 nan 0.000 0.539 463 N N 9.420 128.131 118.700 0.018 0.000 2.417 463 N HA 0.051 4.791 4.740 -0.001 0.000 0.272 463 N C -2.261 173.257 175.510 0.013 0.000 1.304 463 N CA -1.085 51.974 53.050 0.015 0.000 0.906 463 N CB 0.527 39.021 38.487 0.013 0.000 1.135 463 N HN 0.299 nan 8.380 nan 0.000 0.483 464 P HA 0.038 nan 4.420 nan 0.000 0.261 464 P C -1.240 176.065 177.300 0.008 0.000 1.183 464 P CA 0.213 63.320 63.100 0.012 0.000 0.761 464 P CB 0.727 32.435 31.700 0.014 0.000 0.785 465 A N 4.716 127.539 122.820 0.005 0.000 2.589 465 A HA 0.656 4.975 4.320 -0.001 0.000 0.296 465 A C -2.923 174.655 177.584 -0.010 0.000 1.062 465 A CA -1.787 50.249 52.037 -0.001 0.000 0.686 465 A CB 0.657 19.657 19.000 0.000 0.000 1.282 465 A HN 0.226 nan 8.150 nan 0.000 0.404 466 P HA 0.021 nan 4.420 nan 0.000 0.266 466 P C -0.210 177.061 177.300 -0.049 0.000 1.180 466 P CA 0.232 63.311 63.100 -0.034 0.000 0.765 466 P CB 0.280 31.957 31.700 -0.037 0.000 0.806 467 R N 2.009 122.459 120.500 -0.084 0.000 2.566 467 R HA 0.170 4.510 4.340 -0.001 0.000 0.273 467 R C 1.058 177.302 176.300 -0.093 0.000 0.981 467 R CA 0.465 56.499 56.100 -0.110 0.000 1.091 467 R CB -1.145 29.017 30.300 -0.230 0.000 0.924 467 R HN 0.784 nan 8.270 nan 0.000 0.411 468 G N 2.652 111.418 108.800 -0.056 0.000 2.268 468 G HA2 -0.414 3.546 3.960 -0.001 0.000 0.240 468 G HA3 -0.414 3.546 3.960 -0.001 0.000 0.240 468 G C 0.615 175.502 174.900 -0.022 0.000 1.010 468 G CA 0.495 45.572 45.100 -0.037 0.000 0.618 468 G HN 0.721 nan 8.290 nan 0.000 0.516 469 M N 1.270 120.856 119.600 -0.023 0.000 2.098 469 M HA 0.177 4.656 4.480 -0.001 0.000 0.262 469 M C -1.530 174.770 176.300 -0.001 0.000 1.072 469 M CA 1.311 56.602 55.300 -0.013 0.000 1.133 469 M CB -0.736 31.855 32.600 -0.015 0.000 1.344 469 M HN 0.177 nan 8.290 nan 0.000 0.414 470 P HA -0.050 nan 4.420 nan 0.000 0.264 470 P C -1.051 176.266 177.300 0.028 0.000 1.183 470 P CA 0.633 63.745 63.100 0.019 0.000 0.763 470 P CB 0.323 32.037 31.700 0.024 0.000 0.807 471 Q N 2.368 122.186 119.800 0.030 0.000 2.404 471 Q HA 0.238 4.577 4.340 -0.001 0.000 0.368 471 Q C 0.225 176.258 176.000 0.054 0.000 0.939 471 Q CA -0.490 55.332 55.803 0.032 0.000 1.099 471 Q CB -0.083 28.665 28.738 0.015 0.000 1.284 471 Q HN 0.565 nan 8.270 nan 0.000 0.421 472 I N 1.158 121.777 120.570 0.082 0.000 2.576 472 I HA -0.029 4.141 4.170 -0.001 0.000 0.288 472 I C 0.152 176.371 176.117 0.169 0.000 1.126 472 I CA 0.024 61.391 61.300 0.112 0.000 1.362 472 I CB 0.432 38.499 38.000 0.110 0.000 1.419 472 I HN 0.106 nan 8.210 nan 0.000 0.533 473 E N 6.137 126.421 120.200 0.141 0.000 2.259 473 E HA 0.395 4.744 4.350 -0.001 0.000 0.281 473 E C -1.474 175.255 176.600 0.215 0.000 1.027 473 E CA -0.617 55.874 56.400 0.151 0.000 0.838 473 E CB 1.392 31.139 29.700 0.078 0.000 1.066 473 E HN 0.500 nan 8.360 nan 0.000 0.401 474 V N 4.927 125.020 119.914 0.298 0.000 2.378 474 V HA 0.359 4.478 4.120 -0.001 0.000 0.288 474 V C -0.406 175.885 176.094 0.328 0.000 1.016 474 V CA -0.657 61.863 62.300 0.367 0.000 0.840 474 V CB 1.780 33.916 31.823 0.522 0.000 0.994 474 V HN 0.819 nan 8.190 nan 0.000 0.431 475 T N 5.471 120.222 114.554 0.328 0.000 2.823 475 T HA 0.661 5.010 4.350 -0.001 0.000 0.279 475 T C -0.930 174.053 174.700 0.470 0.000 0.998 475 T CA -0.217 62.065 62.100 0.303 0.000 0.994 475 T CB 1.089 70.058 68.868 0.169 0.000 0.960 475 T HN 0.282 nan 8.240 nan 0.000 0.448 476 F N 2.537 122.568 119.950 0.135 0.000 2.445 476 F HA 0.403 4.930 4.527 -0.001 0.000 0.348 476 F C 0.089 175.971 175.800 0.137 0.000 1.125 476 F CA -1.279 56.811 58.000 0.150 0.000 0.983 476 F CB 1.378 40.483 39.000 0.175 0.000 1.198 476 F HN 0.463 nan 8.300 nan 0.000 0.436 477 D N 5.167 125.674 120.400 0.178 0.000 2.649 477 D HA 0.471 5.111 4.640 -0.001 0.000 0.249 477 D C -1.022 175.364 176.300 0.143 0.000 1.112 477 D CA -0.220 53.873 54.000 0.154 0.000 0.850 477 D CB 1.899 42.762 40.800 0.106 0.000 1.399 477 D HN 0.399 nan 8.370 nan 0.000 0.503 478 I N 3.530 124.179 120.570 0.132 0.000 2.411 478 I HA 0.122 4.292 4.170 -0.001 0.000 0.284 478 I C 0.314 176.490 176.117 0.099 0.000 1.012 478 I CA -0.934 60.432 61.300 0.110 0.000 1.119 478 I CB 1.552 39.606 38.000 0.090 0.000 1.261 478 I HN 0.350 nan 8.210 nan 0.000 0.448 479 D N 5.670 126.139 120.400 0.116 0.000 2.380 479 D HA 0.140 4.779 4.640 -0.001 0.000 0.254 479 D C 1.117 177.453 176.300 0.059 0.000 1.288 479 D CA -0.425 53.625 54.000 0.083 0.000 1.008 479 D CB 0.891 41.749 40.800 0.096 0.000 1.099 479 D HN 0.489 nan 8.370 nan 0.000 0.537 480 A N -0.776 122.071 122.820 0.044 0.000 2.206 480 A HA -0.007 4.313 4.320 -0.001 0.000 0.211 480 A C 0.752 178.353 177.584 0.029 0.000 1.158 480 A CA 0.648 52.705 52.037 0.033 0.000 0.761 480 A CB -0.284 18.731 19.000 0.025 0.000 0.801 480 A HN 0.473 nan 8.150 nan 0.000 0.473 481 D N -1.587 118.832 120.400 0.033 0.000 2.479 481 D HA 0.299 4.939 4.640 -0.001 0.000 0.218 481 D C 1.233 177.545 176.300 0.020 0.000 1.177 481 D CA 0.797 54.812 54.000 0.025 0.000 0.830 481 D CB 0.356 41.171 40.800 0.024 0.000 1.014 481 D HN 0.455 nan 8.370 nan 0.000 0.503 482 G N 1.315 110.130 108.800 0.025 0.000 2.179 482 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.260 482 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.260 482 G C 0.338 175.236 174.900 -0.003 0.000 0.977 482 G CA -0.198 44.911 45.100 0.016 0.000 0.641 482 G HN 0.377 nan 8.290 nan 0.000 0.533 483 I N 0.962 121.531 120.570 -0.003 0.000 2.533 483 I HA 0.382 4.552 4.170 -0.001 0.000 0.284 483 I C 0.550 176.611 176.117 -0.093 0.000 1.109 483 I CA -0.528 60.731 61.300 -0.068 0.000 1.412 483 I CB 0.990 38.963 38.000 -0.046 0.000 1.396 483 I HN 0.175 nan 8.210 nan 0.000 0.543 484 L N 8.065 129.163 121.223 -0.207 0.000 2.295 484 L HA 0.430 4.769 4.340 -0.001 0.000 0.285 484 L C -0.748 175.881 176.870 -0.402 0.000 1.035 484 L CA 0.070 54.795 54.840 -0.192 0.000 0.806 484 L CB 0.582 42.549 42.059 -0.153 0.000 1.214 484 L HN 0.449 nan 8.230 nan 0.000 0.426 485 H N 5.028 124.020 119.070 -0.130 0.000 2.646 485 H HA 0.480 5.036 4.556 -0.000 0.000 0.328 485 H C -1.087 174.121 175.328 -0.200 0.000 0.998 485 H CA -0.716 55.247 56.048 -0.141 0.000 1.225 485 H CB 1.819 31.531 29.762 -0.083 0.000 1.457 485 H HN 0.399 nan 8.280 nan 0.000 0.505 486 V N 3.270 123.098 119.914 -0.144 0.000 2.459 486 V HA 0.308 4.428 4.120 -0.001 0.000 0.295 486 V C 0.199 176.306 176.094 0.021 0.000 1.029 486 V CA -0.594 61.625 62.300 -0.136 0.000 0.874 486 V CB 1.617 33.330 31.823 -0.183 0.000 0.985 486 V HN 0.878 nan 8.190 nan 0.000 0.438 487 S N 3.279 119.060 115.700 0.136 0.000 2.548 487 S HA 0.930 5.400 4.470 -0.001 0.000 0.286 487 S C -0.662 174.109 174.600 0.285 0.000 1.098 487 S CA -0.478 57.810 58.200 0.147 0.000 0.930 487 S CB 2.205 65.450 63.200 0.075 0.000 1.070 487 S HN 1.342 nan 8.310 nan 0.000 0.480 488 A N 2.039 125.055 122.820 0.326 0.000 2.335 488 A HA 0.774 5.094 4.320 -0.001 0.000 0.304 488 A C -0.593 177.108 177.584 0.194 0.000 1.118 488 A CA -0.736 51.473 52.037 0.286 0.000 0.757 488 A CB 1.141 20.331 19.000 0.316 0.000 1.188 488 A HN 0.816 nan 8.150 nan 0.000 0.460 489 K N 2.680 123.169 120.400 0.148 0.000 2.535 489 K HA 0.261 4.581 4.320 -0.001 0.000 0.253 489 K C -1.420 175.233 176.600 0.088 0.000 0.953 489 K CA -0.429 55.920 56.287 0.103 0.000 0.863 489 K CB 1.113 33.660 32.500 0.080 0.000 1.111 489 K HN 0.795 nan 8.250 nan 0.000 0.431 490 D N 3.867 124.313 120.400 0.076 0.000 2.342 490 D HA 0.020 4.659 4.640 -0.001 0.000 0.260 490 D C 0.780 177.108 176.300 0.046 0.000 1.278 490 D CA 0.256 54.292 54.000 0.060 0.000 0.910 490 D CB 0.927 41.759 40.800 0.053 0.000 1.079 490 D HN 0.386 nan 8.370 nan 0.000 0.496 491 K N 2.875 123.299 120.400 0.041 0.000 2.209 491 K HA -0.186 4.134 4.320 -0.001 0.000 0.204 491 K C 1.394 178.008 176.600 0.023 0.000 1.048 491 K CA 0.809 57.113 56.287 0.030 0.000 0.940 491 K CB -0.017 32.497 32.500 0.023 0.000 0.729 491 K HN 0.410 nan 8.250 nan 0.000 0.451 492 N N 0.792 119.506 118.700 0.023 0.000 2.207 492 N HA -0.113 4.627 4.740 -0.001 0.000 0.182 492 N C 1.598 177.119 175.510 0.018 0.000 1.020 492 N CA 1.750 54.811 53.050 0.018 0.000 0.858 492 N CB 0.118 38.615 38.487 0.016 0.000 0.991 492 N HN 0.106 nan 8.380 nan 0.000 0.427 493 S N -2.284 113.430 115.700 0.022 0.000 2.483 493 S HA 0.309 4.779 4.470 -0.001 0.000 0.221 493 S C 1.570 176.184 174.600 0.022 0.000 1.030 493 S CA 0.388 58.600 58.200 0.021 0.000 0.925 493 S CB 0.010 63.225 63.200 0.024 0.000 0.795 493 S HN 0.490 nan 8.310 nan 0.000 0.511 494 G N 1.535 110.350 108.800 0.026 0.000 2.159 494 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.256 494 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.256 494 G C -0.063 174.854 174.900 0.029 0.000 0.977 494 G CA -0.029 45.087 45.100 0.025 0.000 0.652 494 G HN 0.400 nan 8.290 nan 0.000 0.531 495 K N 0.988 121.409 120.400 0.034 0.000 2.416 495 K HA 0.393 4.713 4.320 -0.001 0.000 0.283 495 K C 0.381 177.014 176.600 0.055 0.000 1.037 495 K CA 0.374 56.686 56.287 0.041 0.000 0.995 495 K CB 1.104 33.630 32.500 0.044 0.000 0.938 495 K HN 0.662 nan 8.250 nan 0.000 0.475 496 E N 1.895 122.126 120.200 0.052 0.000 2.413 496 E HA 0.255 4.605 4.350 -0.001 0.000 0.277 496 E C -1.446 175.182 176.600 0.047 0.000 0.958 496 E CA -0.584 55.854 56.400 0.063 0.000 0.779 496 E CB 2.061 31.788 29.700 0.044 0.000 1.278 496 E HN 0.394 nan 8.360 nan 0.000 0.456 497 Q N 1.384 121.216 119.800 0.053 0.000 2.565 497 Q HA 0.540 4.880 4.340 -0.001 0.000 0.294 497 Q C -1.981 173.867 176.000 -0.255 0.000 1.005 497 Q CA -0.568 55.191 55.803 -0.073 0.000 0.771 497 Q CB 2.067 30.799 28.738 -0.009 0.000 1.486 497 Q HN 0.356 nan 8.270 nan 0.000 0.422 498 K N 0.760 120.854 120.400 -0.510 0.000 2.536 498 K HA 0.680 5.000 4.320 -0.001 0.000 0.269 498 K C -1.473 174.683 176.600 -0.741 0.000 0.965 498 K CA -0.672 55.286 56.287 -0.548 0.000 0.860 498 K CB 2.147 34.518 32.500 -0.215 0.000 1.423 498 K HN 0.641 nan 8.250 nan 0.000 0.438 499 I N 0.089 120.326 120.570 -0.556 0.000 2.934 499 I HA 0.437 4.607 4.170 -0.001 0.000 0.306 499 I C -1.242 174.755 176.117 -0.200 0.000 1.110 499 I CA -0.395 60.704 61.300 -0.335 0.000 1.019 499 I CB 2.659 40.542 38.000 -0.195 0.000 1.227 499 I HN 0.476 nan 8.210 nan 0.000 0.434 500 T N 6.523 120.969 114.554 -0.181 0.000 2.906 500 T HA 0.528 4.878 4.350 -0.001 0.000 0.302 500 T C -0.706 173.864 174.700 -0.218 0.000 1.002 500 T CA -0.279 61.667 62.100 -0.257 0.000 0.988 500 T CB 0.711 69.472 68.868 -0.178 0.000 0.972 500 T HN 0.136 nan 8.240 nan 0.000 0.447 501 I N 3.809 124.223 120.570 -0.260 0.000 2.378 501 I HA 0.375 4.544 4.170 -0.001 0.000 0.291 501 I C 0.606 176.627 176.117 -0.160 0.000 0.992 501 I CA -1.062 60.140 61.300 -0.164 0.000 1.154 501 I CB 1.468 39.392 38.000 -0.126 0.000 1.315 501 I HN 0.497 nan 8.210 nan 0.000 0.448 502 K N 3.930 124.268 120.400 -0.102 0.000 2.138 502 K HA 0.486 4.806 4.320 -0.001 0.000 0.251 502 K C 0.935 177.503 176.600 -0.053 0.000 1.015 502 K CA -0.467 55.774 56.287 -0.076 0.000 0.917 502 K CB 1.009 33.479 32.500 -0.050 0.000 1.021 502 K HN 0.632 nan 8.250 nan 0.000 0.485 503 A N 0.959 123.757 122.820 -0.037 0.000 2.014 503 A HA -0.117 4.203 4.320 -0.001 0.000 0.218 503 A C 1.942 179.519 177.584 -0.012 0.000 1.163 503 A CA 1.561 53.585 52.037 -0.021 0.000 0.652 503 A CB -0.514 18.480 19.000 -0.011 0.000 0.808 503 A HN 0.735 nan 8.150 nan 0.000 0.449 504 S N -0.214 115.478 115.700 -0.013 0.000 2.593 504 S HA 0.149 4.619 4.470 -0.001 0.000 0.217 504 S C 0.768 175.364 174.600 -0.006 0.000 0.966 504 S CA 0.237 58.433 58.200 -0.008 0.000 0.914 504 S CB -0.330 62.866 63.200 -0.007 0.000 0.776 504 S HN 0.324 nan 8.310 nan 0.000 0.523 505 S N 1.293 116.987 115.700 -0.010 0.000 2.608 505 S HA 0.641 5.110 4.470 -0.001 0.000 0.261 505 S C 1.100 175.701 174.600 0.002 0.000 1.314 505 S CA -0.093 58.104 58.200 -0.006 0.000 0.992 505 S CB 0.220 63.413 63.200 -0.011 0.000 0.935 505 S HN 1.139 nan 8.310 nan 0.000 0.564 506 G N 0.020 108.825 108.800 0.008 0.000 2.512 506 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.240 506 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.240 506 G C -0.844 174.062 174.900 0.010 0.000 1.246 506 G CA -0.461 44.647 45.100 0.013 0.000 0.919 506 G HN 0.694 nan 8.290 nan 0.000 0.577 507 L N 1.947 123.176 121.223 0.011 0.000 2.357 507 L HA 0.417 4.757 4.340 -0.001 0.000 0.273 507 L C 1.076 177.950 176.870 0.006 0.000 1.080 507 L CA -0.746 54.098 54.840 0.007 0.000 0.803 507 L CB 1.212 43.275 42.059 0.007 0.000 1.174 507 L HN 0.882 nan 8.230 nan 0.000 0.443 508 N N 0.773 119.475 118.700 0.004 0.000 2.328 508 N HA 0.040 4.779 4.740 -0.001 0.000 0.277 508 N C 0.408 175.921 175.510 0.004 0.000 1.286 508 N CA -0.402 52.650 53.050 0.004 0.000 0.949 508 N CB 0.252 38.740 38.487 0.002 0.000 1.136 508 N HN 0.498 nan 8.380 nan 0.000 0.550 509 E N -1.204 118.998 120.200 0.003 0.000 2.107 509 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 509 E C 0.510 177.111 176.600 0.002 0.000 0.982 509 E CA 0.948 57.350 56.400 0.003 0.000 0.809 509 E CB -0.020 29.682 29.700 0.003 0.000 0.756 509 E HN 0.503 nan 8.360 nan 0.000 0.459 510 D N 0.482 120.882 120.400 0.001 0.000 2.213 510 D HA -0.069 4.570 4.640 -0.001 0.000 0.205 510 D C 1.333 177.633 176.300 -0.001 0.000 0.961 510 D CA 0.760 54.760 54.000 0.000 0.000 0.853 510 D CB 0.158 40.958 40.800 -0.000 0.000 0.967 510 D HN 0.234 nan 8.370 nan 0.000 0.496 511 E N 0.171 120.370 120.200 -0.000 0.000 2.371 511 E HA 0.055 4.404 4.350 -0.001 0.000 0.194 511 E C 2.061 178.660 176.600 -0.001 0.000 1.012 511 E CA 0.041 56.441 56.400 -0.001 0.000 0.860 511 E CB 0.503 30.203 29.700 -0.000 0.000 0.811 511 E HN 0.268 nan 8.360 nan 0.000 0.502 512 I N 0.923 121.494 120.570 0.001 0.000 2.235 512 I HA -0.227 3.943 4.170 -0.001 0.000 0.241 512 I C 2.491 178.608 176.117 0.001 0.000 1.085 512 I CA 0.799 62.100 61.300 0.002 0.000 1.378 512 I CB -0.129 37.873 38.000 0.005 0.000 1.076 512 I HN 0.092 nan 8.210 nan 0.000 0.415 513 Q N 1.101 120.901 119.800 0.000 0.000 2.112 513 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 513 Q C 2.149 178.147 176.000 -0.002 0.000 0.987 513 Q CA 1.702 57.505 55.803 -0.000 0.000 0.858 513 Q CB -0.236 28.502 28.738 -0.000 0.000 0.905 513 Q HN 0.498 nan 8.270 nan 0.000 0.420 514 K N -0.220 120.178 120.400 -0.003 0.000 2.148 514 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 514 K C 2.004 178.599 176.600 -0.007 0.000 1.050 514 K CA 1.202 57.486 56.287 -0.005 0.000 0.942 514 K CB -0.088 32.409 32.500 -0.006 0.000 0.724 514 K HN 0.092 nan 8.250 nan 0.000 0.446 515 M N 0.266 119.862 119.600 -0.006 0.000 2.193 515 M HA -0.052 4.428 4.480 -0.001 0.000 0.265 515 M C 1.676 177.971 176.300 -0.007 0.000 1.071 515 M CA 1.494 56.790 55.300 -0.008 0.000 1.140 515 M CB 0.125 32.722 32.600 -0.005 0.000 1.369 515 M HN -0.165 nan 8.290 nan 0.000 0.423 516 V N 0.547 120.459 119.914 -0.004 0.000 2.667 516 V HA -0.121 3.999 4.120 -0.001 0.000 0.252 516 V C 2.394 178.485 176.094 -0.004 0.000 1.065 516 V CA 1.442 63.740 62.300 -0.003 0.000 1.083 516 V CB -0.808 31.015 31.823 -0.001 0.000 0.692 516 V HN 0.462 nan 8.190 nan 0.000 0.468 517 R N 0.014 120.511 120.500 -0.005 0.000 2.055 517 R HA -0.105 4.235 4.340 -0.001 0.000 0.228 517 R C 1.958 178.253 176.300 -0.007 0.000 1.143 517 R CA 1.584 57.681 56.100 -0.005 0.000 0.945 517 R CB -0.412 29.885 30.300 -0.005 0.000 0.841 517 R HN 0.384 nan 8.270 nan 0.000 0.429 518 D N 0.312 120.707 120.400 -0.010 0.000 2.378 518 D HA -0.039 4.601 4.640 -0.001 0.000 0.222 518 D C 1.369 177.660 176.300 -0.015 0.000 0.980 518 D CA 0.729 54.721 54.000 -0.013 0.000 0.907 518 D CB 0.132 40.922 40.800 -0.017 0.000 0.899 518 D HN 0.274 nan 8.370 nan 0.000 0.527 519 A N 0.468 123.281 122.820 -0.012 0.000 1.850 519 A HA -0.085 4.235 4.320 -0.001 0.000 0.212 519 A C 2.120 179.700 177.584 -0.006 0.000 1.208 519 A CA 0.919 52.950 52.037 -0.010 0.000 0.609 519 A CB -0.500 18.495 19.000 -0.007 0.000 0.860 519 A HN 0.041 nan 8.150 nan 0.000 0.448 520 E N -0.051 120.146 120.200 -0.005 0.000 2.187 520 E HA -0.157 4.193 4.350 -0.001 0.000 0.199 520 E C 1.783 178.381 176.600 -0.003 0.000 1.004 520 E CA 1.470 57.869 56.400 -0.003 0.000 0.813 520 E CB -0.229 29.470 29.700 -0.003 0.000 0.736 520 E HN 0.564 nan 8.360 nan 0.000 0.468 521 A N -0.414 122.403 122.820 -0.005 0.000 2.238 521 A HA 0.083 4.402 4.320 -0.001 0.000 0.210 521 A C 1.208 178.788 177.584 -0.006 0.000 1.179 521 A CA 0.293 52.327 52.037 -0.005 0.000 0.827 521 A CB 0.273 19.268 19.000 -0.007 0.000 0.856 521 A HN 0.097 nan 8.150 nan 0.000 0.488 522 N N -0.666 118.030 118.700 -0.007 0.000 2.241 522 N HA 0.225 4.964 4.740 -0.001 0.000 0.238 522 N C 1.156 176.666 175.510 -0.001 0.000 1.244 522 N CA 0.726 53.771 53.050 -0.009 0.000 0.880 522 N CB 0.825 39.299 38.487 -0.021 0.000 1.179 522 N HN 0.354 nan 8.380 nan 0.000 0.513 523 A N 0.630 123.451 122.820 0.003 0.000 2.070 523 A HA -0.096 4.224 4.320 -0.001 0.000 0.220 523 A C 1.946 179.540 177.584 0.017 0.000 1.159 523 A CA 1.168 53.210 52.037 0.009 0.000 0.656 523 A CB 0.110 19.114 19.000 0.006 0.000 0.800 523 A HN 0.084 nan 8.150 nan 0.000 0.453 524 E N -0.461 119.748 120.200 0.015 0.000 2.075 524 E HA 0.090 4.439 4.350 -0.001 0.000 0.190 524 E C 2.163 178.782 176.600 0.031 0.000 0.969 524 E CA 1.144 57.556 56.400 0.020 0.000 0.815 524 E CB -0.527 29.181 29.700 0.014 0.000 0.776 524 E HN 0.519 nan 8.360 nan 0.000 0.457 525 A N 1.024 123.862 122.820 0.030 0.000 2.123 525 A HA -0.062 4.258 4.320 -0.001 0.000 0.214 525 A C 1.610 179.240 177.584 0.077 0.000 1.152 525 A CA 0.951 53.015 52.037 0.046 0.000 0.728 525 A CB -0.151 18.866 19.000 0.028 0.000 0.814 525 A HN 0.014 nan 8.150 nan 0.000 0.464 526 D N -0.326 120.108 120.400 0.056 0.000 2.097 526 D HA -0.121 4.519 4.640 -0.001 0.000 0.197 526 D C 2.150 178.542 176.300 0.153 0.000 0.984 526 D CA 1.218 55.265 54.000 0.078 0.000 0.826 526 D CB -0.101 40.718 40.800 0.032 0.000 0.973 526 D HN 0.452 nan 8.370 nan 0.000 0.460 527 R N 0.858 121.415 120.500 0.094 0.000 2.070 527 R HA -0.110 4.230 4.340 -0.001 0.000 0.233 527 R C 2.070 178.417 176.300 0.080 0.000 1.137 527 R CA 1.261 57.406 56.100 0.076 0.000 0.945 527 R CB -0.116 30.209 30.300 0.041 0.000 0.845 527 R HN -0.025 nan 8.270 nan 0.000 0.430 528 K N -0.357 120.089 120.400 0.077 0.000 2.304 528 K HA -0.222 4.098 4.320 -0.001 0.000 0.204 528 K C 1.741 178.397 176.600 0.093 0.000 1.044 528 K CA 1.611 57.938 56.287 0.066 0.000 0.932 528 K CB -0.176 32.364 32.500 0.067 0.000 0.735 528 K HN 0.230 nan 8.250 nan 0.000 0.468 529 F N 1.039 120.984 119.950 -0.008 0.000 2.317 529 F HA -0.000 4.527 4.527 -0.000 0.000 0.293 529 F C 2.214 178.008 175.800 -0.011 0.000 1.085 529 F CA 1.051 59.045 58.000 -0.010 0.000 1.390 529 F CB -0.033 38.961 39.000 -0.011 0.000 1.077 529 F HN 0.042 nan 8.300 nan 0.000 0.517 530 E N 0.343 120.552 120.200 0.014 0.000 2.051 530 E HA -0.217 4.133 4.350 -0.001 0.000 0.192 530 E C 2.079 178.603 176.600 -0.127 0.000 0.991 530 E CA 1.660 58.017 56.400 -0.072 0.000 0.799 530 E CB -0.196 29.521 29.700 0.028 0.000 0.748 530 E HN 0.526 nan 8.360 nan 0.000 0.449 531 E N 0.109 120.267 120.200 -0.070 0.000 2.058 531 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 531 E C 2.193 178.728 176.600 -0.109 0.000 0.997 531 E CA 1.191 57.550 56.400 -0.067 0.000 0.801 531 E CB -0.169 29.513 29.700 -0.029 0.000 0.746 531 E HN 0.259 nan 8.360 nan 0.000 0.450 532 L N 0.236 121.371 121.223 -0.147 0.000 2.275 532 L HA -0.092 4.248 4.340 -0.001 0.000 0.215 532 L C 1.865 178.599 176.870 -0.226 0.000 1.119 532 L CA 1.145 55.891 54.840 -0.157 0.000 0.790 532 L CB 0.226 42.205 42.059 -0.134 0.000 0.919 532 L HN -0.097 nan 8.230 nan 0.000 0.443 533 V N -0.804 118.913 119.914 -0.329 0.000 2.992 533 V HA -0.071 4.049 4.120 -0.001 0.000 0.250 533 V C 2.359 178.330 176.094 -0.205 0.000 1.090 533 V CA 1.213 63.305 62.300 -0.347 0.000 1.101 533 V CB -0.088 31.411 31.823 -0.540 0.000 0.743 533 V HN 0.567 nan 8.190 nan 0.000 0.468 534 Q N 0.125 119.832 119.800 -0.155 0.000 2.167 534 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 534 Q C 2.145 178.093 176.000 -0.087 0.000 0.970 534 Q CA 2.034 57.779 55.803 -0.097 0.000 0.855 534 Q CB 0.001 28.699 28.738 -0.065 0.000 0.911 534 Q HN 0.603 nan 8.270 nan 0.000 0.438 535 T N 0.180 114.679 114.554 -0.091 0.000 2.770 535 T HA -0.038 4.312 4.350 -0.001 0.000 0.263 535 T C 1.665 176.316 174.700 -0.081 0.000 1.039 535 T CA 0.986 63.044 62.100 -0.070 0.000 1.142 535 T CB -0.074 68.758 68.868 -0.059 0.000 0.868 535 T HN 0.287 nan 8.240 nan 0.000 0.435 536 R N 1.287 121.723 120.500 -0.107 0.000 2.083 536 R HA -0.060 4.280 4.340 -0.001 0.000 0.237 536 R C 2.365 178.584 176.300 -0.135 0.000 1.137 536 R CA 1.445 57.480 56.100 -0.109 0.000 0.951 536 R CB -0.268 29.955 30.300 -0.127 0.000 0.851 536 R HN 0.272 nan 8.270 nan 0.000 0.434 537 N N 0.805 119.404 118.700 -0.169 0.000 2.289 537 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 537 N C 1.516 176.846 175.510 -0.300 0.000 1.016 537 N CA 1.234 54.123 53.050 -0.269 0.000 0.872 537 N CB -0.028 38.330 38.487 -0.215 0.000 0.973 537 N HN 0.432 nan 8.380 nan 0.000 0.433 538 Q N -0.871 118.855 119.800 -0.124 0.000 2.331 538 Q HA 0.107 4.447 4.340 -0.001 0.000 0.203 538 Q C 1.947 177.942 176.000 -0.008 0.000 0.944 538 Q CA 0.893 56.679 55.803 -0.027 0.000 0.892 538 Q CB 0.122 28.857 28.738 -0.004 0.000 0.983 538 Q HN 0.331 nan 8.270 nan 0.000 0.482 539 G N 1.143 109.917 108.800 -0.043 0.000 2.411 539 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.213 539 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.213 539 G C 0.901 175.806 174.900 0.008 0.000 1.166 539 G CA 0.709 45.803 45.100 -0.010 0.000 0.802 539 G HN 0.356 nan 8.290 nan 0.000 0.533 540 D N -0.666 119.704 120.400 -0.049 0.000 2.265 540 D HA -0.103 4.537 4.640 -0.001 0.000 0.208 540 D C 1.928 178.285 176.300 0.094 0.000 0.977 540 D CA 0.985 54.978 54.000 -0.011 0.000 0.871 540 D CB -0.108 40.614 40.800 -0.130 0.000 0.925 540 D HN 0.606 nan 8.370 nan 0.000 0.485 541 H N -1.534 117.551 119.070 0.024 0.000 2.451 541 H HA 0.110 4.665 4.556 -0.001 0.000 0.294 541 H C 1.731 177.080 175.328 0.035 0.000 1.028 541 H CA 0.334 56.372 56.048 -0.017 0.000 1.349 541 H CB 0.326 30.055 29.762 -0.055 0.000 1.444 541 H HN 0.093 nan 8.280 nan 0.000 0.538 542 L N 0.742 122.058 121.223 0.155 0.000 2.275 542 L HA -0.093 4.246 4.340 -0.001 0.000 0.215 542 L C 1.711 178.642 176.870 0.101 0.000 1.119 542 L CA 0.900 55.798 54.840 0.098 0.000 0.790 542 L CB -0.308 41.787 42.059 0.060 0.000 0.919 542 L HN 0.150 nan 8.230 nan 0.000 0.443 543 L N -0.534 120.766 121.223 0.128 0.000 1.938 543 L HA -0.165 4.175 4.340 -0.001 0.000 0.212 543 L C 2.280 179.222 176.870 0.119 0.000 1.085 543 L CA 1.945 56.848 54.840 0.105 0.000 0.760 543 L CB -1.198 40.928 42.059 0.112 0.000 0.888 543 L HN 0.323 nan 8.230 nan 0.000 0.433 544 H N -0.755 118.342 119.070 0.046 0.000 2.153 544 H HA -0.283 4.273 4.556 -0.001 0.000 0.230 544 H C 2.469 177.816 175.328 0.031 0.000 1.121 544 H CA 2.683 58.759 56.048 0.046 0.000 1.439 544 H CB -0.961 28.847 29.762 0.077 0.000 1.749 544 H HN 0.355 nan 8.280 nan 0.000 0.752 545 S N -0.975 114.851 115.700 0.209 0.000 2.368 545 S HA -0.229 4.241 4.470 -0.001 0.000 0.226 545 S C 2.192 176.831 174.600 0.064 0.000 1.044 545 S CA 1.932 60.195 58.200 0.105 0.000 1.062 545 S CB -0.527 62.713 63.200 0.068 0.000 0.931 545 S HN 0.589 nan 8.310 nan 0.000 0.440 546 T N 1.967 116.556 114.554 0.059 0.000 2.946 546 T HA -0.073 4.276 4.350 -0.001 0.000 0.271 546 T C 1.739 176.452 174.700 0.022 0.000 1.104 546 T CA 0.976 63.097 62.100 0.034 0.000 1.114 546 T CB -0.124 68.762 68.868 0.031 0.000 0.867 546 T HN 0.391 nan 8.240 nan 0.000 0.513 547 R N 0.938 121.450 120.500 0.020 0.000 2.064 547 R HA 0.113 4.453 4.340 -0.001 0.000 0.221 547 R C 2.892 179.193 176.300 0.002 0.000 1.136 547 R CA 1.071 57.169 56.100 -0.002 0.000 0.980 547 R CB -0.634 29.648 30.300 -0.031 0.000 0.876 547 R HN 0.369 nan 8.270 nan 0.000 0.437 548 K N 1.992 122.399 120.400 0.012 0.000 2.125 548 K HA -0.345 3.974 4.320 -0.001 0.000 0.232 548 K C 1.765 178.376 176.600 0.017 0.000 0.868 548 K CA 2.542 58.843 56.287 0.023 0.000 1.003 548 K CB -1.782 30.744 32.500 0.043 0.000 0.615 548 K HN 0.430 nan 8.250 nan 0.000 0.685 549 Q N -0.261 119.550 119.800 0.020 0.000 2.596 549 Q HA -0.058 4.282 4.340 -0.001 0.000 0.220 549 Q C 1.832 177.838 176.000 0.009 0.000 0.983 549 Q CA 1.149 56.959 55.803 0.013 0.000 0.912 549 Q CB -0.464 28.282 28.738 0.013 0.000 0.951 549 Q HN 0.425 nan 8.270 nan 0.000 0.533 550 V N -0.600 119.319 119.914 0.008 0.000 3.590 550 V HA -0.047 4.073 4.120 -0.001 0.000 0.265 550 V C 1.959 178.054 176.094 0.002 0.000 1.239 550 V CA 1.552 63.855 62.300 0.004 0.000 1.117 550 V CB 0.371 32.195 31.823 0.001 0.000 0.818 550 V HN 0.522 nan 8.190 nan 0.000 0.451 551 E N -0.303 119.899 120.200 0.004 0.000 2.307 551 E HA -0.014 4.336 4.350 -0.001 0.000 0.195 551 E C 1.779 178.381 176.600 0.004 0.000 0.975 551 E CA 0.713 57.115 56.400 0.003 0.000 0.878 551 E CB 0.072 29.774 29.700 0.004 0.000 0.845 551 E HN 0.716 nan 8.360 nan 0.000 0.488 552 E N -0.697 119.507 120.200 0.005 0.000 2.501 552 E HA 0.447 4.796 4.350 -0.001 0.000 0.201 552 E C 0.912 177.515 176.600 0.004 0.000 1.016 552 E CA 0.437 56.840 56.400 0.005 0.000 0.920 552 E CB 0.480 30.183 29.700 0.006 0.000 1.023 552 E HN 0.489 nan 8.360 nan 0.000 0.474 553 A N -0.589 122.233 122.820 0.004 0.000 3.179 553 A HA 0.763 5.082 4.320 -0.001 0.000 0.213 553 A C 1.195 178.781 177.584 0.002 0.000 1.752 553 A CA 0.202 52.240 52.037 0.003 0.000 0.857 553 A CB 0.287 19.289 19.000 0.003 0.000 1.798 553 A HN 0.331 nan 8.150 nan 0.000 0.606 554 G N -1.344 107.457 108.800 0.002 0.000 2.813 554 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.194 554 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.194 554 G C -0.345 174.555 174.900 0.001 0.000 1.010 554 G CA 0.643 45.743 45.100 0.001 0.000 0.771 554 G HN 1.087 nan 8.290 nan 0.000 0.485 555 D N 1.592 121.993 120.400 0.001 0.000 3.139 555 D HA 0.265 4.905 4.640 -0.001 0.000 0.268 555 D C 1.403 177.704 176.300 0.001 0.000 1.322 555 D CA -0.407 53.594 54.000 0.001 0.000 0.940 555 D CB 0.315 41.116 40.800 0.001 0.000 1.050 555 D HN 0.453 nan 8.370 nan 0.000 0.503 556 K N 0.514 120.915 120.400 0.001 0.000 2.551 556 K HA 0.055 4.375 4.320 -0.001 0.000 0.192 556 K C 0.639 177.240 176.600 0.001 0.000 1.027 556 K CA -0.565 55.723 56.287 0.001 0.000 1.059 556 K CB -0.245 32.255 32.500 0.001 0.000 0.831 556 K HN 0.155 nan 8.250 nan 0.000 0.508 557 L N 0.403 121.627 121.223 0.001 0.000 7.039 557 L HA -0.349 3.991 4.340 -0.001 0.000 0.061 557 L C -1.435 175.435 176.870 0.001 0.000 1.415 557 L CA 1.850 56.690 54.840 0.001 0.000 1.678 557 L CB -1.905 40.154 42.059 0.001 0.000 2.698 557 L HN 0.168 nan 8.230 nan 0.000 1.079 558 P HA -0.360 nan 4.420 nan 0.000 0.227 558 P C 0.829 178.129 177.300 0.000 0.000 1.106 558 P CA 4.032 67.132 63.100 0.001 0.000 0.998 558 P CB -0.190 31.511 31.700 0.001 0.000 0.769 559 A N -4.333 118.487 122.820 0.000 0.000 3.585 559 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 559 A C 1.295 178.879 177.584 0.000 0.000 0.886 559 A CA 1.109 53.146 52.037 0.000 0.000 1.941 559 A CB -2.416 16.584 19.000 0.000 0.000 0.742 559 A HN 0.296 nan 8.150 nan 0.000 0.694 560 D N 0.144 120.545 120.400 0.000 0.000 2.328 560 D HA 0.136 4.775 4.640 -0.001 0.000 0.221 560 D C 1.132 177.432 176.300 0.001 0.000 1.072 560 D CA 1.001 55.002 54.000 0.000 0.000 0.850 560 D CB 0.190 40.990 40.800 0.000 0.000 0.922 560 D HN 0.661 nan 8.370 nan 0.000 0.516 561 D N 0.513 120.913 120.400 0.001 0.000 3.013 561 D HA -0.069 4.571 4.640 -0.001 0.000 0.256 561 D C 1.839 178.140 176.300 0.001 0.000 1.573 561 D CA 0.404 54.405 54.000 0.001 0.000 1.197 561 D CB 0.296 41.097 40.800 0.001 0.000 1.041 561 D HN 0.016 nan 8.370 nan 0.000 0.304 562 K N 0.344 120.745 120.400 0.001 0.000 2.163 562 K HA -0.231 4.088 4.320 -0.001 0.000 0.210 562 K C 1.974 178.575 176.600 0.001 0.000 1.048 562 K CA 2.071 58.358 56.287 0.001 0.000 0.928 562 K CB -1.093 31.408 32.500 0.001 0.000 0.716 562 K HN 0.158 nan 8.250 nan 0.000 0.459 563 T N 0.561 115.115 114.554 0.000 0.000 2.588 563 T HA -0.135 4.215 4.350 -0.001 0.000 0.261 563 T C 2.065 176.765 174.700 0.000 0.000 1.069 563 T CA 2.354 64.454 62.100 -0.000 0.000 1.172 563 T CB -0.543 68.325 68.868 -0.000 0.000 0.863 563 T HN 0.467 nan 8.240 nan 0.000 0.408 564 A N 2.125 124.945 122.820 0.001 0.000 1.957 564 A HA -0.216 4.103 4.320 -0.001 0.000 0.224 564 A C 2.321 179.905 177.584 0.001 0.000 1.287 564 A CA 2.355 54.393 52.037 0.001 0.000 0.682 564 A CB -1.178 17.823 19.000 0.002 0.000 0.833 564 A HN 0.620 nan 8.150 nan 0.000 0.482 565 I N -0.335 120.236 120.570 0.002 0.000 2.076 565 I HA -0.269 3.901 4.170 -0.001 0.000 0.237 565 I C 2.375 178.493 176.117 0.001 0.000 1.059 565 I CA 2.119 63.420 61.300 0.002 0.000 1.317 565 I CB -1.943 36.058 38.000 0.003 0.000 1.037 565 I HN 0.526 nan 8.210 nan 0.000 0.398 566 E N 0.994 121.193 120.200 -0.000 0.000 2.169 566 E HA -0.245 4.105 4.350 -0.001 0.000 0.202 566 E C 2.037 178.636 176.600 -0.002 0.000 1.016 566 E CA 2.164 58.562 56.400 -0.002 0.000 0.817 566 E CB -0.250 29.448 29.700 -0.003 0.000 0.736 566 E HN 0.562 nan 8.360 nan 0.000 0.462 567 S N 0.048 115.748 115.700 -0.001 0.000 2.486 567 S HA 0.236 4.706 4.470 -0.001 0.000 0.220 567 S C 1.983 176.582 174.600 -0.000 0.000 1.011 567 S CA 0.289 58.489 58.200 -0.001 0.000 0.921 567 S CB 0.475 63.675 63.200 -0.001 0.000 0.785 567 S HN 0.324 nan 8.310 nan 0.000 0.517 568 A N 1.718 124.539 122.820 0.001 0.000 2.016 568 A HA 0.338 4.657 4.320 -0.001 0.000 0.217 568 A C 1.993 179.578 177.584 0.002 0.000 1.162 568 A CA 0.515 52.553 52.037 0.002 0.000 0.662 568 A CB -0.585 18.417 19.000 0.003 0.000 0.812 568 A HN 0.454 nan 8.150 nan 0.000 0.450 569 L N -0.689 120.535 121.223 0.002 0.000 2.313 569 L HA -0.075 4.264 4.340 -0.001 0.000 0.214 569 L C 2.558 179.427 176.870 -0.001 0.000 1.119 569 L CA 1.214 56.055 54.840 0.001 0.000 0.809 569 L CB -0.600 41.458 42.059 -0.001 0.000 0.933 569 L HN 0.306 nan 8.230 nan 0.000 0.449 570 T N 0.131 114.684 114.554 -0.002 0.000 2.612 570 T HA -0.159 4.190 4.350 -0.001 0.000 0.259 570 T C 2.107 176.806 174.700 -0.001 0.000 1.065 570 T CA 1.319 63.417 62.100 -0.003 0.000 1.167 570 T CB -0.386 68.481 68.868 -0.002 0.000 0.863 570 T HN 0.394 nan 8.240 nan 0.000 0.407 571 A N 1.682 124.501 122.820 -0.001 0.000 1.881 571 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 571 A C 2.298 179.882 177.584 -0.000 0.000 1.215 571 A CA 2.176 54.213 52.037 -0.000 0.000 0.648 571 A CB -1.242 17.758 19.000 0.000 0.000 0.832 571 A HN 0.403 nan 8.150 nan 0.000 0.455 572 L N 0.155 121.379 121.223 0.001 0.000 1.989 572 L HA -0.215 4.125 4.340 -0.001 0.000 0.211 572 L C 2.456 179.326 176.870 -0.000 0.000 1.071 572 L CA 3.114 57.955 54.840 0.001 0.000 0.749 572 L CB -0.939 41.122 42.059 0.004 0.000 0.890 572 L HN 0.630 nan 8.230 nan 0.000 0.431 573 E N -0.913 119.287 120.200 0.000 0.000 2.187 573 E HA -0.225 4.124 4.350 -0.001 0.000 0.199 573 E C 1.747 178.347 176.600 -0.001 0.000 1.004 573 E CA 2.339 58.739 56.400 -0.001 0.000 0.813 573 E CB -0.756 28.942 29.700 -0.004 0.000 0.736 573 E HN 0.611 nan 8.360 nan 0.000 0.468 574 T N 0.352 114.905 114.554 -0.001 0.000 2.612 574 T HA -0.042 4.308 4.350 -0.001 0.000 0.259 574 T C 1.915 176.614 174.700 -0.001 0.000 1.065 574 T CA 1.832 63.932 62.100 -0.000 0.000 1.167 574 T CB -0.883 67.985 68.868 -0.000 0.000 0.863 574 T HN 0.405 nan 8.240 nan 0.000 0.407 575 A N 0.941 123.760 122.820 -0.002 0.000 2.194 575 A HA 0.005 4.325 4.320 -0.001 0.000 0.220 575 A C 2.190 179.770 177.584 -0.006 0.000 1.162 575 A CA 1.015 53.050 52.037 -0.003 0.000 0.674 575 A CB -1.035 17.962 19.000 -0.004 0.000 0.789 575 A HN 0.516 nan 8.150 nan 0.000 0.470 576 L N -1.642 119.577 121.223 -0.007 0.000 2.291 576 L HA -0.093 4.246 4.340 -0.001 0.000 0.214 576 L C 2.325 179.190 176.870 -0.010 0.000 1.120 576 L CA 1.160 55.992 54.840 -0.013 0.000 0.799 576 L CB -0.168 41.885 42.059 -0.011 0.000 0.925 576 L HN 0.360 nan 8.230 nan 0.000 0.446 577 K N -0.410 119.989 120.400 -0.001 0.000 2.284 577 K HA 0.108 4.427 4.320 -0.001 0.000 0.198 577 K C 1.326 177.933 176.600 0.011 0.000 1.048 577 K CA 0.292 56.583 56.287 0.006 0.000 0.987 577 K CB 0.075 32.579 32.500 0.007 0.000 0.800 577 K HN 0.244 nan 8.250 nan 0.000 0.486 578 G N 1.209 110.013 108.800 0.007 0.000 2.590 578 G HA2 -0.069 3.890 3.960 -0.001 0.000 0.276 578 G HA3 -0.069 3.890 3.960 -0.001 0.000 0.276 578 G C -0.085 174.824 174.900 0.014 0.000 1.337 578 G CA -0.219 44.888 45.100 0.011 0.000 1.030 578 G HN 0.201 nan 8.290 nan 0.000 0.534 579 E N -0.978 119.234 120.200 0.019 0.000 2.812 579 E HA 0.068 4.417 4.350 -0.001 0.000 0.211 579 E C -0.910 175.699 176.600 0.013 0.000 0.986 579 E CA -0.283 56.131 56.400 0.024 0.000 1.119 579 E CB 0.788 30.520 29.700 0.054 0.000 1.046 579 E HN 0.327 nan 8.360 nan 0.000 0.474 580 D N 2.030 122.434 120.400 0.006 0.000 2.441 580 D HA 0.017 4.656 4.640 -0.001 0.000 0.221 580 D C 0.923 177.219 176.300 -0.007 0.000 1.156 580 D CA 0.108 54.109 54.000 0.002 0.000 0.896 580 D CB 0.724 41.526 40.800 0.003 0.000 1.028 580 D HN -0.061 nan 8.370 nan 0.000 0.509 581 K N 2.934 123.328 120.400 -0.010 0.000 2.217 581 K HA -0.094 4.225 4.320 -0.001 0.000 0.202 581 K C 1.411 178.002 176.600 -0.015 0.000 1.051 581 K CA 0.779 57.054 56.287 -0.019 0.000 0.952 581 K CB 0.166 32.652 32.500 -0.023 0.000 0.736 581 K HN 0.389 nan 8.250 nan 0.000 0.453 582 A N 0.978 123.792 122.820 -0.009 0.000 1.968 582 A HA 0.011 4.330 4.320 -0.001 0.000 0.217 582 A C 2.223 179.803 177.584 -0.006 0.000 1.169 582 A CA 1.441 53.474 52.037 -0.007 0.000 0.638 582 A CB -0.439 18.559 19.000 -0.003 0.000 0.812 582 A HN 0.415 nan 8.150 nan 0.000 0.446 583 A N -0.571 122.246 122.820 -0.006 0.000 2.066 583 A HA 0.125 4.445 4.320 -0.001 0.000 0.218 583 A C 1.923 179.503 177.584 -0.006 0.000 1.157 583 A CA 1.239 53.273 52.037 -0.004 0.000 0.670 583 A CB -0.415 18.583 19.000 -0.003 0.000 0.804 583 A HN 0.500 nan 8.150 nan 0.000 0.453 584 I N -1.494 119.070 120.570 -0.010 0.000 3.081 584 I HA -0.042 4.128 4.170 -0.001 0.000 0.274 584 I C 2.155 178.266 176.117 -0.010 0.000 1.178 584 I CA 0.473 61.766 61.300 -0.012 0.000 1.460 584 I CB -0.148 37.839 38.000 -0.021 0.000 1.137 584 I HN 0.294 nan 8.210 nan 0.000 0.443 585 E N 1.374 121.568 120.200 -0.011 0.000 2.152 585 E HA -0.109 4.240 4.350 -0.001 0.000 0.192 585 E C 2.219 178.817 176.600 -0.004 0.000 0.983 585 E CA 1.139 57.535 56.400 -0.008 0.000 0.818 585 E CB 0.010 29.704 29.700 -0.009 0.000 0.758 585 E HN 0.458 nan 8.360 nan 0.000 0.467 586 A N 0.939 123.756 122.820 -0.004 0.000 2.072 586 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 586 A C 1.882 179.465 177.584 -0.001 0.000 1.156 586 A CA 0.751 52.787 52.037 -0.002 0.000 0.701 586 A CB 0.121 19.120 19.000 -0.002 0.000 0.816 586 A HN -0.088 nan 8.150 nan 0.000 0.458 587 K N -0.614 119.785 120.400 -0.001 0.000 2.262 587 K HA 0.216 4.535 4.320 -0.001 0.000 0.200 587 K C 1.736 178.337 176.600 0.002 0.000 1.049 587 K CA 0.731 57.018 56.287 0.000 0.000 0.979 587 K CB -0.385 32.115 32.500 -0.001 0.000 0.773 587 K HN 0.534 nan 8.250 nan 0.000 0.474 588 M N 0.527 120.128 119.600 0.002 0.000 2.279 588 M HA -0.198 4.281 4.480 -0.001 0.000 0.264 588 M C 2.105 178.408 176.300 0.005 0.000 1.062 588 M CA 1.493 56.796 55.300 0.005 0.000 1.099 588 M CB -0.028 32.575 32.600 0.004 0.000 1.394 588 M HN -0.014 nan 8.290 nan 0.000 0.426 589 Q N 0.644 120.446 119.800 0.003 0.000 2.163 589 Q HA -0.082 4.258 4.340 -0.001 0.000 0.198 589 Q C 1.537 177.539 176.000 0.003 0.000 0.954 589 Q CA 1.465 57.270 55.803 0.003 0.000 0.851 589 Q CB 0.040 28.778 28.738 0.001 0.000 0.928 589 Q HN 0.465 nan 8.270 nan 0.000 0.459 590 E N -0.258 119.943 120.200 0.003 0.000 2.110 590 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 590 E C 1.812 178.414 176.600 0.004 0.000 0.988 590 E CA 1.115 57.516 56.400 0.003 0.000 0.804 590 E CB -0.125 29.576 29.700 0.002 0.000 0.745 590 E HN 0.311 nan 8.360 nan 0.000 0.458 591 L N 0.989 122.215 121.223 0.005 0.000 2.027 591 L HA -0.031 4.308 4.340 -0.001 0.000 0.206 591 L C 2.197 179.071 176.870 0.007 0.000 1.074 591 L CA 1.978 56.822 54.840 0.006 0.000 0.745 591 L CB -0.657 41.408 42.059 0.009 0.000 0.898 591 L HN -0.010 nan 8.230 nan 0.000 0.433 592 A N -1.247 121.577 122.820 0.007 0.000 2.186 592 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 592 A C 2.141 179.728 177.584 0.006 0.000 1.159 592 A CA 1.905 53.947 52.037 0.007 0.000 0.680 592 A CB -0.489 18.515 19.000 0.007 0.000 0.787 592 A HN 0.736 nan 8.150 nan 0.000 0.467 593 Q N -1.016 118.787 119.800 0.005 0.000 2.200 593 Q HA 0.024 4.364 4.340 -0.001 0.000 0.197 593 Q C 1.717 177.719 176.000 0.003 0.000 0.953 593 Q CA 1.183 56.988 55.803 0.003 0.000 0.851 593 Q CB -0.039 28.700 28.738 0.003 0.000 0.938 593 Q HN 0.689 nan 8.270 nan 0.000 0.488 594 V N -1.928 117.988 119.914 0.004 0.000 3.602 594 V HA 0.184 4.304 4.120 -0.001 0.000 0.289 594 V C 0.742 176.839 176.094 0.004 0.000 1.265 594 V CA 0.644 62.946 62.300 0.003 0.000 1.202 594 V CB 0.347 32.172 31.823 0.003 0.000 1.012 594 V HN 0.073 nan 8.190 nan 0.000 0.431 595 S N -1.126 114.577 115.700 0.005 0.000 2.666 595 S HA 0.139 4.609 4.470 -0.001 0.000 0.239 595 S C 1.280 175.883 174.600 0.005 0.000 1.031 595 S CA 0.341 58.544 58.200 0.005 0.000 1.015 595 S CB 0.409 63.614 63.200 0.008 0.000 0.981 595 S HN 0.681 nan 8.310 nan 0.000 0.547 596 Q N 2.351 122.153 119.800 0.004 0.000 2.009 596 Q HA -0.278 4.061 4.340 -0.001 0.000 0.270 596 Q C 0.777 176.779 176.000 0.003 0.000 1.071 596 Q CA 2.041 57.846 55.803 0.003 0.000 0.910 596 Q CB -0.174 28.566 28.738 0.003 0.000 1.015 596 Q HN 0.286 nan 8.270 nan 0.000 0.451 597 K N 0.301 120.703 120.400 0.003 0.000 2.546 597 K HA -0.002 4.318 4.320 -0.001 0.000 0.198 597 K C 1.335 177.937 176.600 0.003 0.000 1.028 597 K CA -0.199 56.089 56.287 0.003 0.000 1.150 597 K CB 0.087 32.589 32.500 0.002 0.000 0.876 597 K HN 0.235 nan 8.250 nan 0.000 0.508 598 L N 0.335 121.561 121.223 0.004 0.000 2.209 598 L HA 0.023 4.363 4.340 -0.001 0.000 0.207 598 L C 1.954 178.827 176.870 0.006 0.000 1.094 598 L CA 1.216 56.059 54.840 0.005 0.000 0.790 598 L CB -0.112 41.951 42.059 0.006 0.000 0.932 598 L HN 0.188 nan 8.230 nan 0.000 0.447 599 M N -0.721 118.883 119.600 0.005 0.000 2.267 599 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 599 M C 0.570 176.873 176.300 0.004 0.000 1.063 599 M CA 1.357 56.661 55.300 0.006 0.000 1.090 599 M CB 0.061 32.664 32.600 0.005 0.000 1.392 599 M HN 0.512 nan 8.290 nan 0.000 0.422 600 E N 0.000 120.202 120.200 0.004 0.000 2.725 600 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 600 E CA 0.000 56.402 56.400 0.003 0.000 0.976 600 E CB 0.000 29.702 29.700 0.004 0.000 0.812 600 E HN 0.000 nan 8.360 nan 0.000 0.440