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 3pjt_1_B DATA FIRST_RESID 409 DATA SEQUENCE DHHAWHRLLD QALNQRRFEL FFQPVVAAQD TQLVLHYKVL SRLLDEQGQT DATA SEQUENCE IPAGRFLPWL ERFGWTARLD RLMLERVLEQ MAGHEESLAL NLSSATLADP DATA SEQUENCE QALNKVFEIL RAHSNLGARL TLEIGEEQLP EQAVLEQLTR RLRELGFSLS DATA SEQUENCE LQRFGGRFSM IGNLARLGLA YLKIDGSYIR AIDQESDKRL FIEAIQRAAH DATA SEQUENCE SIDLPLIAER VETEGELSVI REMGLYGVQG QLFGEPKPWG 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 409 D HA 0.000 nan 4.640 nan 0.000 0.175 409 D C 0.000 176.293 176.300 -0.012 0.000 2.045 409 D CA 0.000 54.045 54.000 0.075 0.000 0.868 409 D CB 0.000 40.820 40.800 0.034 0.000 0.688 410 H N 3.065 122.074 119.070 -0.101 0.000 2.431 410 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 410 H C 0.431 175.608 175.328 -0.251 0.000 1.115 410 H CA 1.841 57.771 56.048 -0.196 0.000 1.277 410 H CB 0.482 30.178 29.762 -0.109 0.000 1.372 410 H HN 0.470 nan 8.280 nan 0.000 0.516 411 H N -1.083 118.018 119.070 0.052 0.000 2.582 411 H HA 0.192 4.747 4.556 -0.000 0.000 0.269 411 H C 2.301 177.617 175.328 -0.021 0.000 0.962 411 H CA 0.655 56.711 56.048 0.013 0.000 1.230 411 H CB 0.188 29.978 29.762 0.046 0.000 1.445 411 H HN 0.433 nan 8.280 nan 0.000 0.528 412 A N 0.734 123.558 122.820 0.007 0.000 1.877 412 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 412 A C 2.028 179.481 177.584 -0.218 0.000 1.186 412 A CA 1.145 53.095 52.037 -0.145 0.000 0.620 412 A CB -1.059 17.787 19.000 -0.258 0.000 0.822 412 A HN 0.403 nan 8.150 nan 0.000 0.443 413 W N -1.443 119.734 121.300 -0.205 0.000 2.467 413 W HA -0.072 4.588 4.660 -0.000 0.000 0.275 413 W C 2.384 178.895 176.519 -0.013 0.000 1.239 413 W CA 1.150 58.379 57.345 -0.194 0.000 1.266 413 W CB -0.167 28.911 29.460 -0.636 0.000 1.112 413 W HN 0.544 nan 8.180 nan 0.000 0.576 414 H N 0.258 119.287 119.070 -0.067 0.000 2.372 414 H HA -0.026 4.530 4.556 -0.000 0.000 0.301 414 H C 2.211 177.561 175.328 0.036 0.000 1.065 414 H CA 1.097 56.962 56.048 -0.304 0.000 1.364 414 H CB 0.420 29.784 29.762 -0.665 0.000 1.406 414 H HN -0.037 nan 8.280 nan 0.000 0.521 415 R N 0.670 121.213 120.500 0.072 0.000 2.062 415 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 415 R C 2.610 178.896 176.300 -0.024 0.000 1.128 415 R CA 0.311 56.422 56.100 0.019 0.000 0.960 415 R CB -1.000 29.310 30.300 0.017 0.000 0.855 415 R HN 0.350 nan 8.270 nan 0.000 0.432 416 L N 0.963 122.172 121.223 -0.023 0.000 1.989 416 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 416 L C 2.364 179.240 176.870 0.011 0.000 1.071 416 L CA 1.570 56.378 54.840 -0.053 0.000 0.749 416 L CB -0.307 41.678 42.059 -0.124 0.000 0.890 416 L HN 0.161 nan 8.230 nan 0.000 0.431 417 L N -0.609 120.724 121.223 0.184 0.000 2.093 417 L HA -0.231 4.108 4.340 -0.000 0.000 0.208 417 L C 2.294 179.215 176.870 0.087 0.000 1.085 417 L CA 1.225 56.242 54.840 0.295 0.000 0.755 417 L CB -0.600 41.861 42.059 0.671 0.000 0.904 417 L HN 0.321 nan 8.230 nan 0.000 0.435 418 D N -0.125 120.209 120.400 -0.110 0.000 2.117 418 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 418 D C 2.255 178.389 176.300 -0.276 0.000 0.987 418 D CA 1.316 55.007 54.000 -0.515 0.000 0.829 418 D CB 0.114 40.572 40.800 -0.569 0.000 0.961 418 D HN 0.282 nan 8.370 nan 0.000 0.460 419 Q N -0.449 119.256 119.800 -0.159 0.000 2.079 419 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 419 Q C 2.164 178.098 176.000 -0.110 0.000 0.974 419 Q CA 1.349 57.078 55.803 -0.124 0.000 0.840 419 Q CB -0.102 28.575 28.738 -0.103 0.000 0.898 419 Q HN 0.296 nan 8.270 nan 0.000 0.430 420 A N 0.470 123.225 122.820 -0.109 0.000 1.930 420 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 420 A C 1.917 179.542 177.584 0.068 0.000 1.175 420 A CA 0.929 52.876 52.037 -0.149 0.000 0.627 420 A CB -0.346 18.420 19.000 -0.390 0.000 0.815 420 A HN 0.222 nan 8.150 nan 0.000 0.443 421 L N 0.501 121.796 121.223 0.120 0.000 2.056 421 L HA -0.121 4.218 4.340 -0.000 0.000 0.207 421 L C 2.026 178.893 176.870 -0.006 0.000 1.078 421 L CA 1.641 56.544 54.840 0.104 0.000 0.749 421 L CB -1.610 40.403 42.059 -0.077 0.000 0.901 421 L HN 0.377 nan 8.230 nan 0.000 0.433 422 N N -0.213 118.440 118.700 -0.080 0.000 2.142 422 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 422 N C 1.676 177.160 175.510 -0.044 0.000 1.023 422 N CA 0.898 53.899 53.050 -0.082 0.000 0.852 422 N CB -0.125 38.294 38.487 -0.114 0.000 0.998 422 N HN 0.458 nan 8.380 nan 0.000 0.424 423 Q N 0.210 119.986 119.800 -0.039 0.000 2.403 423 Q HA 0.234 4.574 4.340 -0.000 0.000 0.203 423 Q C -0.450 175.551 176.000 0.001 0.000 0.932 423 Q CA -0.142 55.644 55.803 -0.028 0.000 0.945 423 Q CB 0.285 28.996 28.738 -0.046 0.000 1.045 423 Q HN 0.171 nan 8.270 nan 0.000 0.511 424 R N 0.655 121.180 120.500 0.041 0.000 3.333 424 R HA -0.203 4.137 4.340 -0.000 0.000 0.256 424 R C -0.677 175.683 176.300 0.100 0.000 1.010 424 R CA 0.373 56.541 56.100 0.113 0.000 0.680 424 R CB -1.515 28.828 30.300 0.073 0.000 1.102 424 R HN 0.230 nan 8.270 nan 0.000 0.440 425 R N 0.797 121.296 120.500 -0.001 0.000 4.609 425 R HA 0.129 4.469 4.340 -0.000 0.000 0.235 425 R C -0.475 175.653 176.300 -0.287 0.000 1.836 425 R CA 0.362 56.383 56.100 -0.132 0.000 1.564 425 R CB -0.020 30.154 30.300 -0.211 0.000 1.382 425 R HN 0.045 nan 8.270 nan 0.000 0.776 426 F N 0.118 120.058 119.950 -0.017 0.000 2.469 426 F HA 0.294 4.821 4.527 -0.000 0.000 0.332 426 F C 0.789 176.625 175.800 0.060 0.000 1.103 426 F CA -0.767 57.234 58.000 0.002 0.000 0.979 426 F CB 1.842 40.842 39.000 0.000 0.000 1.137 426 F HN -0.044 nan 8.300 nan 0.000 0.463 427 E N 3.173 123.540 120.200 0.279 0.000 2.204 427 E HA 0.449 4.799 4.350 -0.000 0.000 0.276 427 E C -1.140 175.659 176.600 0.332 0.000 0.974 427 E CA -0.741 55.830 56.400 0.285 0.000 0.815 427 E CB 1.551 31.451 29.700 0.333 0.000 1.119 427 E HN 0.509 nan 8.360 nan 0.000 0.393 428 L N 4.242 125.613 121.223 0.246 0.000 2.281 428 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 428 L C -0.244 176.733 176.870 0.178 0.000 1.074 428 L CA -0.155 54.754 54.840 0.116 0.000 0.817 428 L CB 0.132 42.186 42.059 -0.008 0.000 1.168 428 L HN 0.401 nan 8.230 nan 0.000 0.434 429 F N 2.304 122.192 119.950 -0.104 0.000 2.497 429 F HA 0.615 5.142 4.527 -0.000 0.000 0.331 429 F C -0.071 175.595 175.800 -0.223 0.000 1.060 429 F CA -0.389 57.640 58.000 0.048 0.000 0.989 429 F CB 1.821 40.890 39.000 0.115 0.000 1.245 429 F HN 0.171 nan 8.300 nan 0.000 0.486 430 F N 0.442 120.584 119.950 0.321 0.000 2.588 430 F HA 0.520 5.047 4.527 -0.000 0.000 0.314 430 F C -0.658 175.336 175.800 0.324 0.000 1.069 430 F CA -0.890 57.311 58.000 0.335 0.000 0.931 430 F CB 2.123 41.350 39.000 0.378 0.000 1.260 430 F HN 0.237 nan 8.300 nan 0.000 0.465 431 Q N 3.034 123.140 119.800 0.511 0.000 2.305 431 Q HA 0.421 4.761 4.340 -0.000 0.000 0.271 431 Q C -2.879 173.299 176.000 0.297 0.000 1.046 431 Q CA -2.335 53.682 55.803 0.356 0.000 0.798 431 Q CB 3.074 31.962 28.738 0.250 0.000 1.286 431 Q HN 0.170 nan 8.270 nan 0.000 0.435 432 P HA 0.104 nan 4.420 nan 0.000 0.280 432 P C -0.965 176.177 177.300 -0.264 0.000 1.244 432 P CA -0.175 62.798 63.100 -0.212 0.000 0.784 432 P CB 1.136 32.711 31.700 -0.209 0.000 0.913 433 V N 4.614 124.247 119.914 -0.469 0.000 2.417 433 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 433 V C 0.606 176.346 176.094 -0.590 0.000 1.024 433 V CA -0.593 61.397 62.300 -0.517 0.000 0.861 433 V CB 1.747 33.097 31.823 -0.788 0.000 0.985 433 V HN 0.521 nan 8.190 nan 0.000 0.436 434 V N 2.271 121.857 119.914 -0.548 0.000 3.040 434 V HA 0.994 5.114 4.120 -0.000 0.000 0.312 434 V C 0.232 176.025 176.094 -0.502 0.000 1.115 434 V CA -1.009 60.963 62.300 -0.547 0.000 0.998 434 V CB 1.791 33.224 31.823 -0.649 0.000 1.042 434 V HN 1.090 nan 8.190 nan 0.000 0.433 435 A N 1.802 124.338 122.820 -0.473 0.000 2.531 435 A HA 0.632 4.952 4.320 -0.000 0.000 0.236 435 A C 1.515 178.910 177.584 -0.315 0.000 1.062 435 A CA 0.447 52.198 52.037 -0.477 0.000 0.760 435 A CB 0.284 19.061 19.000 -0.371 0.000 0.995 435 A HN 2.146 nan 8.150 nan 0.000 0.501 436 A N 0.941 123.617 122.820 -0.239 0.000 1.872 436 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 436 A C 1.959 179.507 177.584 -0.059 0.000 1.187 436 A CA 1.512 53.489 52.037 -0.100 0.000 0.614 436 A CB -0.439 18.538 19.000 -0.037 0.000 0.826 436 A HN 0.809 nan 8.150 nan 0.000 0.442 437 Q N -0.443 119.327 119.800 -0.049 0.000 2.170 437 Q HA -0.109 4.231 4.340 -0.000 0.000 0.203 437 Q C -0.354 175.622 176.000 -0.040 0.000 0.976 437 Q CA 1.346 57.136 55.803 -0.022 0.000 0.858 437 Q CB -0.138 28.604 28.738 0.006 0.000 0.907 437 Q HN 0.656 nan 8.270 nan 0.000 0.433 438 D N -0.868 119.482 120.400 -0.083 0.000 2.336 438 D HA 0.047 4.687 4.640 -0.000 0.000 0.248 438 D C 0.261 176.469 176.300 -0.154 0.000 1.326 438 D CA -0.064 53.882 54.000 -0.090 0.000 0.973 438 D CB 0.814 41.571 40.800 -0.072 0.000 1.255 438 D HN 0.001 nan 8.370 nan 0.000 0.558 439 T N 0.486 114.949 114.554 -0.152 0.000 3.155 439 T HA -0.101 4.249 4.350 -0.000 0.000 0.264 439 T C 1.006 175.554 174.700 -0.253 0.000 1.160 439 T CA 0.720 62.656 62.100 -0.273 0.000 1.075 439 T CB 0.060 68.815 68.868 -0.188 0.000 0.921 439 T HN 0.232 nan 8.240 nan 0.000 0.533 440 Q N -0.219 119.483 119.800 -0.164 0.000 2.384 440 Q HA 0.321 4.661 4.340 -0.000 0.000 0.207 440 Q C 0.442 176.356 176.000 -0.143 0.000 0.904 440 Q CA -0.051 55.672 55.803 -0.133 0.000 0.933 440 Q CB 0.260 28.951 28.738 -0.078 0.000 1.077 440 Q HN 0.421 nan 8.270 nan 0.000 0.522 441 L N 2.334 123.458 121.223 -0.166 0.000 2.295 441 L HA 0.207 4.547 4.340 -0.000 0.000 0.288 441 L C -0.490 176.241 176.870 -0.233 0.000 1.079 441 L CA -0.190 54.554 54.840 -0.160 0.000 0.830 441 L CB 0.733 42.710 42.059 -0.137 0.000 1.200 441 L HN -0.176 nan 8.230 nan 0.000 0.438 442 V N 6.830 126.616 119.914 -0.212 0.000 2.455 442 V HA 0.067 4.187 4.120 -0.000 0.000 0.273 442 V C 1.389 177.335 176.094 -0.246 0.000 1.045 442 V CA -0.121 61.998 62.300 -0.303 0.000 0.976 442 V CB 1.517 33.152 31.823 -0.314 0.000 0.993 442 V HN 0.702 nan 8.190 nan 0.000 0.475 443 L N 4.915 125.940 121.223 -0.331 0.000 2.102 443 L HA 0.172 4.512 4.340 -0.000 0.000 0.202 443 L C 0.830 177.662 176.870 -0.063 0.000 1.076 443 L CA 0.911 55.623 54.840 -0.213 0.000 0.761 443 L CB -0.241 41.621 42.059 -0.329 0.000 0.921 443 L HN 0.991 nan 8.230 nan 0.000 0.444 444 H N -4.748 114.221 119.070 -0.167 0.000 2.887 444 H HA 0.410 4.965 4.556 -0.000 0.000 0.290 444 H C -1.731 173.502 175.328 -0.160 0.000 1.429 444 H CA -1.367 54.662 56.048 -0.032 0.000 1.137 444 H CB 0.456 30.274 29.762 0.094 0.000 1.824 444 H HN -0.161 nan 8.280 nan 0.000 0.520 445 Y N 0.021 120.581 120.300 0.432 0.000 2.341 445 Y HA 0.382 4.932 4.550 -0.000 0.000 0.338 445 Y C -0.070 176.138 175.900 0.513 0.000 0.965 445 Y CA -1.002 57.356 58.100 0.430 0.000 1.108 445 Y CB 1.997 40.785 38.460 0.547 0.000 1.180 445 Y HN 0.601 nan 8.280 nan 0.000 0.458 446 K N 2.627 123.344 120.400 0.528 0.000 2.312 446 K HA 0.376 4.696 4.320 -0.000 0.000 0.287 446 K C -1.167 175.584 176.600 0.253 0.000 1.062 446 K CA -0.235 56.279 56.287 0.379 0.000 0.934 446 K CB 0.415 33.095 32.500 0.300 0.000 1.027 446 K HN 0.500 nan 8.250 nan 0.000 0.478 447 V N 6.117 126.099 119.914 0.113 0.000 2.521 447 V HA 0.154 4.274 4.120 -0.000 0.000 0.286 447 V C -0.256 175.801 176.094 -0.061 0.000 1.034 447 V CA -0.370 61.847 62.300 -0.139 0.000 1.045 447 V CB 0.474 32.197 31.823 -0.167 0.000 0.974 447 V HN 0.551 nan 8.190 nan 0.000 0.480 448 L N 4.520 125.701 121.223 -0.070 0.000 2.362 448 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 448 L C 0.196 177.114 176.870 0.079 0.000 0.998 448 L CA 0.180 55.040 54.840 0.034 0.000 0.820 448 L CB 1.765 43.884 42.059 0.100 0.000 1.270 448 L HN 0.647 nan 8.230 nan 0.000 0.415 449 S N 4.186 119.951 115.700 0.109 0.000 2.499 449 S HA 0.539 5.008 4.470 -0.000 0.000 0.275 449 S C -0.217 174.626 174.600 0.405 0.000 1.257 449 S CA -0.541 57.813 58.200 0.256 0.000 1.050 449 S CB -0.022 63.340 63.200 0.269 0.000 0.937 449 S HN 0.391 nan 8.310 nan 0.000 0.490 450 R N 3.365 124.102 120.500 0.395 0.000 2.494 450 R HA 0.437 4.777 4.340 -0.000 0.000 0.305 450 R C -0.924 175.520 176.300 0.241 0.000 0.959 450 R CA -0.821 55.450 56.100 0.284 0.000 0.864 450 R CB 1.299 31.568 30.300 -0.052 0.000 1.159 450 R HN 0.622 nan 8.270 nan 0.000 0.446 451 L N 3.592 124.858 121.223 0.072 0.000 2.289 451 L HA 0.428 4.767 4.340 -0.000 0.000 0.285 451 L C -0.802 175.919 176.870 -0.248 0.000 1.049 451 L CA -0.223 54.372 54.840 -0.408 0.000 0.804 451 L CB 0.939 42.578 42.059 -0.700 0.000 1.195 451 L HN 0.514 nan 8.230 nan 0.000 0.428 452 L N 5.312 126.341 121.223 -0.324 0.000 2.282 452 L HA 0.322 4.662 4.340 -0.000 0.000 0.287 452 L C -0.458 176.294 176.870 -0.196 0.000 1.075 452 L CA -0.730 54.001 54.840 -0.182 0.000 0.839 452 L CB 0.337 42.308 42.059 -0.146 0.000 1.219 452 L HN 0.667 nan 8.230 nan 0.000 0.434 453 D N 2.079 122.394 120.400 -0.142 0.000 2.302 453 D HA 0.009 4.649 4.640 -0.000 0.000 0.248 453 D C 0.672 176.905 176.300 -0.112 0.000 1.094 453 D CA -0.439 53.474 54.000 -0.146 0.000 0.897 453 D CB 1.418 42.129 40.800 -0.148 0.000 1.200 453 D HN 0.286 nan 8.370 nan 0.000 0.429 454 E N 1.052 121.183 120.200 -0.115 0.000 2.204 454 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 454 E C 1.056 177.613 176.600 -0.070 0.000 0.989 454 E CA 0.755 57.103 56.400 -0.087 0.000 0.824 454 E CB 0.133 29.782 29.700 -0.086 0.000 0.756 454 E HN 0.545 nan 8.360 nan 0.000 0.477 455 Q N -0.386 119.367 119.800 -0.079 0.000 2.387 455 Q HA 0.055 4.395 4.340 -0.000 0.000 0.211 455 Q C 0.606 176.579 176.000 -0.046 0.000 0.952 455 Q CA 0.663 56.429 55.803 -0.062 0.000 0.957 455 Q CB -0.073 28.621 28.738 -0.073 0.000 1.002 455 Q HN 0.318 nan 8.270 nan 0.000 0.502 456 G N -1.050 107.725 108.800 -0.042 0.000 2.261 456 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.228 456 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.228 456 G C -0.579 174.312 174.900 -0.015 0.000 2.090 456 G CA -0.353 44.734 45.100 -0.022 0.000 1.588 456 G HN 0.358 nan 8.290 nan 0.000 0.520 457 Q N 1.416 121.210 119.800 -0.010 0.000 2.450 457 Q HA 0.438 4.778 4.340 -0.000 0.000 0.294 457 Q C 0.764 176.769 176.000 0.008 0.000 1.129 457 Q CA 1.151 56.959 55.803 0.008 0.000 0.970 457 Q CB 0.273 29.021 28.738 0.015 0.000 1.294 457 Q HN 0.725 nan 8.270 nan 0.000 0.453 458 T N 0.310 114.879 114.554 0.025 0.000 2.780 458 T HA 0.563 4.913 4.350 -0.000 0.000 0.294 458 T C -0.402 174.311 174.700 0.021 0.000 0.949 458 T CA -0.690 61.417 62.100 0.012 0.000 1.074 458 T CB -0.002 68.866 68.868 0.001 0.000 0.910 458 T HN 0.385 nan 8.240 nan 0.000 0.501 459 I N 8.053 128.665 120.570 0.070 0.000 2.377 459 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 459 I C -1.998 174.282 176.117 0.272 0.000 0.987 459 I CA -2.838 58.574 61.300 0.186 0.000 1.185 459 I CB 2.147 40.326 38.000 0.298 0.000 1.341 459 I HN 0.495 nan 8.210 nan 0.000 0.455 460 P HA 0.101 nan 4.420 nan 0.000 0.274 460 P C 0.445 177.781 177.300 0.061 0.000 1.231 460 P CA -0.260 62.901 63.100 0.102 0.000 0.790 460 P CB 1.279 32.984 31.700 0.008 0.000 0.951 461 A N 3.671 126.399 122.820 -0.152 0.000 1.940 461 A HA -0.220 4.099 4.320 -0.000 0.000 0.221 461 A C 2.391 179.612 177.584 -0.606 0.000 1.190 461 A CA 2.590 54.174 52.037 -0.756 0.000 0.647 461 A CB -2.066 16.695 19.000 -0.399 0.000 0.821 461 A HN 0.663 nan 8.150 nan 0.000 0.457 462 G N -1.093 107.541 108.800 -0.277 0.000 2.469 462 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.220 462 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.220 462 G C 1.769 176.561 174.900 -0.180 0.000 1.136 462 G CA 1.027 46.006 45.100 -0.202 0.000 0.759 462 G HN 0.605 nan 8.290 nan 0.000 0.562 463 R N -0.548 119.900 120.500 -0.087 0.000 2.093 463 R HA 0.063 4.403 4.340 -0.000 0.000 0.224 463 R C 2.370 178.644 176.300 -0.043 0.000 1.101 463 R CA 1.402 57.516 56.100 0.022 0.000 0.979 463 R CB -0.307 30.131 30.300 0.230 0.000 0.877 463 R HN 0.641 nan 8.270 nan 0.000 0.441 464 F N -1.204 118.742 119.950 -0.007 0.000 2.582 464 F HA 0.218 4.744 4.527 -0.000 0.000 0.290 464 F C 1.649 177.428 175.800 -0.034 0.000 1.115 464 F CA 0.004 57.984 58.000 -0.033 0.000 1.445 464 F CB -0.641 38.531 39.000 0.286 0.000 1.126 464 F HN -0.206 nan 8.300 nan 0.000 0.574 465 L N 0.926 121.880 121.223 -0.447 0.000 2.043 465 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 465 L C -0.318 176.415 176.870 -0.229 0.000 1.075 465 L CA 1.539 56.208 54.840 -0.285 0.000 0.752 465 L CB -2.007 39.833 42.059 -0.365 0.000 0.891 465 L HN 0.130 nan 8.230 nan 0.000 0.432 466 P HA -0.213 nan 4.420 nan 0.000 0.215 466 P C 1.101 178.042 177.300 -0.598 0.000 1.157 466 P CA 1.723 64.527 63.100 -0.493 0.000 0.874 466 P CB -0.107 31.205 31.700 -0.647 0.000 0.790 467 W N -1.475 119.516 121.300 -0.514 0.000 2.381 467 W HA -0.089 4.571 4.660 -0.000 0.000 0.301 467 W C 2.080 178.157 176.519 -0.736 0.000 1.205 467 W CA -0.180 56.692 57.345 -0.789 0.000 1.285 467 W CB -1.191 27.813 29.460 -0.760 0.000 1.133 467 W HN -0.128 nan 8.180 nan 0.000 0.521 468 L N 0.861 122.091 121.223 0.012 0.000 1.997 468 L HA -0.266 4.074 4.340 -0.000 0.000 0.216 468 L C 2.376 179.230 176.870 -0.026 0.000 1.074 468 L CA 1.870 56.812 54.840 0.171 0.000 0.763 468 L CB -1.550 40.671 42.059 0.270 0.000 0.890 468 L HN 0.020 nan 8.230 nan 0.000 0.434 469 E N -0.755 119.371 120.200 -0.123 0.000 2.077 469 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 469 E C 2.361 178.833 176.600 -0.213 0.000 0.989 469 E CA 1.019 57.335 56.400 -0.141 0.000 0.800 469 E CB -0.148 29.457 29.700 -0.158 0.000 0.746 469 E HN 0.334 nan 8.360 nan 0.000 0.452 470 R N -0.222 120.047 120.500 -0.385 0.000 2.152 470 R HA -0.105 4.235 4.340 -0.000 0.000 0.232 470 R C 1.666 177.821 176.300 -0.242 0.000 1.117 470 R CA 1.033 56.914 56.100 -0.364 0.000 0.981 470 R CB -0.182 29.835 30.300 -0.472 0.000 0.870 470 R HN 0.051 nan 8.270 nan 0.000 0.451 471 F N -0.673 119.131 119.950 -0.243 0.000 2.776 471 F HA 0.406 4.933 4.527 -0.000 0.000 0.300 471 F C 1.518 176.988 175.800 -0.550 0.000 1.116 471 F CA 0.081 57.725 58.000 -0.593 0.000 1.375 471 F CB -0.090 38.057 39.000 -1.422 0.000 1.109 471 F HN 0.193 nan 8.300 nan 0.000 0.585 472 G N -0.372 108.369 108.800 -0.099 0.000 2.198 472 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 472 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 472 G C 0.461 175.515 174.900 0.257 0.000 1.042 472 G CA 0.248 45.377 45.100 0.049 0.000 0.791 472 G HN 0.367 nan 8.290 nan 0.000 0.502 473 W N -0.259 121.135 121.300 0.157 0.000 3.220 473 W HA 0.277 4.937 4.660 -0.000 0.000 0.328 473 W C 1.885 178.450 176.519 0.078 0.000 1.205 473 W CA 0.510 57.934 57.345 0.132 0.000 1.773 473 W CB -0.769 28.807 29.460 0.193 0.000 1.086 473 W HN 0.247 nan 8.180 nan 0.000 0.622 474 T N 0.673 115.379 114.554 0.253 0.000 2.759 474 T HA -0.186 4.163 4.350 -0.000 0.000 0.269 474 T C 2.099 176.847 174.700 0.081 0.000 1.042 474 T CA 2.020 64.201 62.100 0.135 0.000 1.140 474 T CB -0.246 68.657 68.868 0.059 0.000 0.864 474 T HN 0.116 nan 8.240 nan 0.000 0.455 475 A N 1.674 124.546 122.820 0.086 0.000 1.930 475 A HA -0.085 4.234 4.320 -0.000 0.000 0.217 475 A C 2.374 179.967 177.584 0.015 0.000 1.175 475 A CA 1.287 53.346 52.037 0.036 0.000 0.627 475 A CB -0.459 18.567 19.000 0.043 0.000 0.815 475 A HN 0.421 nan 8.150 nan 0.000 0.443 476 R N -1.030 119.494 120.500 0.040 0.000 2.083 476 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 476 R C 2.115 178.386 176.300 -0.049 0.000 1.137 476 R CA 1.555 57.649 56.100 -0.010 0.000 0.951 476 R CB -0.682 29.599 30.300 -0.033 0.000 0.851 476 R HN 0.486 nan 8.270 nan 0.000 0.434 477 L N 1.468 122.661 121.223 -0.051 0.000 2.043 477 L HA -0.222 4.117 4.340 -0.000 0.000 0.212 477 L C 1.276 178.065 176.870 -0.136 0.000 1.075 477 L CA 1.998 56.740 54.840 -0.162 0.000 0.752 477 L CB -0.508 41.465 42.059 -0.144 0.000 0.891 477 L HN 0.086 nan 8.230 nan 0.000 0.432 478 D N -0.695 119.655 120.400 -0.083 0.000 2.092 478 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 478 D C 2.288 178.529 176.300 -0.099 0.000 0.994 478 D CA 1.579 55.526 54.000 -0.089 0.000 0.828 478 D CB -0.171 40.584 40.800 -0.075 0.000 0.963 478 D HN 0.336 nan 8.370 nan 0.000 0.450 479 R N 0.412 120.862 120.500 -0.083 0.000 2.082 479 R HA -0.130 4.209 4.340 -0.000 0.000 0.234 479 R C 2.486 178.738 176.300 -0.080 0.000 1.136 479 R CA 1.159 57.211 56.100 -0.080 0.000 0.935 479 R CB -0.738 29.528 30.300 -0.057 0.000 0.842 479 R HN 0.208 nan 8.270 nan 0.000 0.430 480 L N 0.269 121.446 121.223 -0.076 0.000 1.991 480 L HA -0.312 4.028 4.340 -0.000 0.000 0.221 480 L C 2.373 179.200 176.870 -0.071 0.000 1.079 480 L CA 1.856 56.657 54.840 -0.065 0.000 0.778 480 L CB -0.242 41.771 42.059 -0.077 0.000 0.893 480 L HN 0.401 nan 8.230 nan 0.000 0.437 481 M N -0.966 118.573 119.600 -0.101 0.000 2.149 481 M HA -0.216 4.264 4.480 -0.000 0.000 0.261 481 M C 2.281 178.525 176.300 -0.093 0.000 1.064 481 M CA 1.626 56.872 55.300 -0.090 0.000 1.102 481 M CB -1.310 31.227 32.600 -0.104 0.000 1.369 481 M HN 0.403 nan 8.290 nan 0.000 0.408 482 L N 0.601 121.755 121.223 -0.114 0.000 2.056 482 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 482 L C 2.096 178.872 176.870 -0.158 0.000 1.078 482 L CA 1.857 56.610 54.840 -0.146 0.000 0.749 482 L CB -0.641 41.312 42.059 -0.177 0.000 0.901 482 L HN 0.271 nan 8.230 nan 0.000 0.433 483 E N -0.864 119.261 120.200 -0.125 0.000 2.058 483 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 483 E C 2.259 178.801 176.600 -0.097 0.000 0.997 483 E CA 1.262 57.595 56.400 -0.111 0.000 0.801 483 E CB -0.084 29.585 29.700 -0.053 0.000 0.746 483 E HN 0.343 nan 8.360 nan 0.000 0.450 484 R N 0.297 120.759 120.500 -0.063 0.000 2.073 484 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 484 R C 2.440 178.710 176.300 -0.050 0.000 1.134 484 R CA 0.902 56.981 56.100 -0.036 0.000 0.952 484 R CB -0.892 29.407 30.300 -0.003 0.000 0.850 484 R HN 0.153 nan 8.270 nan 0.000 0.433 485 V N 1.937 121.810 119.914 -0.067 0.000 2.255 485 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 485 V C 2.578 178.618 176.094 -0.090 0.000 1.051 485 V CA 1.712 63.977 62.300 -0.059 0.000 1.018 485 V CB -0.553 31.233 31.823 -0.061 0.000 0.641 485 V HN 0.198 nan 8.190 nan 0.000 0.445 486 L N -0.498 120.626 121.223 -0.164 0.000 2.046 486 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 486 L C 2.727 179.495 176.870 -0.170 0.000 1.077 486 L CA 1.637 56.334 54.840 -0.239 0.000 0.747 486 L CB -0.685 41.028 42.059 -0.576 0.000 0.896 486 L HN 0.361 nan 8.230 nan 0.000 0.432 487 E N 0.544 120.665 120.200 -0.132 0.000 2.049 487 E HA -0.312 4.038 4.350 -0.000 0.000 0.198 487 E C 2.130 178.690 176.600 -0.067 0.000 1.007 487 E CA 2.210 58.579 56.400 -0.052 0.000 0.809 487 E CB -0.044 29.642 29.700 -0.023 0.000 0.749 487 E HN 0.589 nan 8.360 nan 0.000 0.450 488 Q N -0.182 119.571 119.800 -0.079 0.000 2.369 488 Q HA -0.044 4.295 4.340 -0.000 0.000 0.206 488 Q C 1.854 177.723 176.000 -0.218 0.000 0.963 488 Q CA 1.236 56.974 55.803 -0.108 0.000 0.894 488 Q CB -0.355 28.339 28.738 -0.073 0.000 0.965 488 Q HN 0.271 nan 8.270 nan 0.000 0.475 489 M N -0.012 119.444 119.600 -0.240 0.000 2.557 489 M HA 0.110 4.590 4.480 -0.000 0.000 0.259 489 M C 1.900 177.917 176.300 -0.472 0.000 1.086 489 M CA 0.950 55.960 55.300 -0.484 0.000 1.096 489 M CB -0.127 32.333 32.600 -0.234 0.000 1.424 489 M HN 0.436 nan 8.290 nan 0.000 0.488 490 A N 0.469 123.147 122.820 -0.237 0.000 2.070 490 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 490 A C 2.219 179.715 177.584 -0.146 0.000 1.159 490 A CA 1.628 53.581 52.037 -0.139 0.000 0.656 490 A CB -1.047 17.920 19.000 -0.055 0.000 0.800 490 A HN 0.552 nan 8.150 nan 0.000 0.453 491 G N -1.353 107.330 108.800 -0.196 0.000 2.880 491 G HA2 0.356 4.315 3.960 -0.000 0.000 0.209 491 G HA3 0.356 4.315 3.960 -0.000 0.000 0.209 491 G C 0.367 175.298 174.900 0.051 0.000 1.157 491 G CA 0.788 45.859 45.100 -0.048 0.000 0.779 491 G HN 0.914 nan 8.290 nan 0.000 0.539 492 H N -4.335 114.744 119.070 0.016 0.000 2.918 492 H HA 0.596 5.152 4.556 -0.000 0.000 0.303 492 H C -0.358 175.012 175.328 0.071 0.000 1.380 492 H CA -0.835 55.259 56.048 0.077 0.000 1.134 492 H CB 0.745 30.614 29.762 0.178 0.000 1.842 492 H HN -0.192 nan 8.280 nan 0.000 0.533 493 E N 0.127 120.508 120.200 0.300 0.000 2.476 493 E HA 0.119 4.469 4.350 -0.000 0.000 0.196 493 E C -0.370 176.414 176.600 0.306 0.000 1.029 493 E CA -0.088 56.440 56.400 0.212 0.000 0.896 493 E CB 0.307 30.093 29.700 0.145 0.000 1.012 493 E HN 0.443 nan 8.360 nan 0.000 0.475 494 E N 0.853 121.395 120.200 0.570 0.000 2.343 494 E HA 0.220 4.570 4.350 -0.000 0.000 0.269 494 E C -0.078 176.778 176.600 0.427 0.000 1.047 494 E CA -0.206 56.480 56.400 0.476 0.000 0.874 494 E CB 1.154 31.131 29.700 0.461 0.000 1.033 494 E HN -0.185 nan 8.360 nan 0.000 0.409 495 S N 1.595 117.515 115.700 0.366 0.000 2.565 495 S HA 0.332 4.802 4.470 -0.000 0.000 0.276 495 S C -0.108 174.739 174.600 0.412 0.000 1.326 495 S CA -0.513 57.882 58.200 0.324 0.000 1.045 495 S CB 0.380 63.745 63.200 0.275 0.000 0.918 495 S HN 0.209 nan 8.310 nan 0.000 0.505 496 L N 1.828 123.241 121.223 0.317 0.000 2.333 496 L HA 0.867 5.206 4.340 -0.000 0.000 0.263 496 L C -0.272 176.677 176.870 0.131 0.000 1.014 496 L CA -0.458 54.571 54.840 0.315 0.000 0.820 496 L CB 1.718 43.949 42.059 0.287 0.000 1.352 496 L HN 0.746 nan 8.230 nan 0.000 0.421 497 A N 2.147 125.029 122.820 0.103 0.000 2.414 497 A HA 0.872 5.192 4.320 -0.000 0.000 0.306 497 A C -1.875 175.739 177.584 0.050 0.000 1.054 497 A CA -0.424 51.605 52.037 -0.013 0.000 0.724 497 A CB 1.666 20.539 19.000 -0.213 0.000 1.267 497 A HN 0.612 nan 8.150 nan 0.000 0.418 498 L N 1.530 122.762 121.223 0.014 0.000 2.472 498 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 498 L C -0.798 176.058 176.870 -0.023 0.000 0.963 498 L CA -0.287 54.549 54.840 -0.006 0.000 0.829 498 L CB 2.072 44.108 42.059 -0.037 0.000 1.348 498 L HN 0.791 nan 8.230 nan 0.000 0.408 499 N N 2.531 121.218 118.700 -0.022 0.000 2.482 499 N HA 0.541 5.281 4.740 -0.000 0.000 0.260 499 N C -1.279 174.196 175.510 -0.058 0.000 1.236 499 N CA -0.072 52.960 53.050 -0.029 0.000 0.938 499 N CB 0.675 39.148 38.487 -0.023 0.000 1.128 499 N HN 0.440 nan 8.380 nan 0.000 0.448 500 L N 0.925 122.113 121.223 -0.058 0.000 2.346 500 L HA 0.441 4.780 4.340 -0.000 0.000 0.276 500 L C -0.164 176.676 176.870 -0.049 0.000 1.006 500 L CA -0.400 54.397 54.840 -0.071 0.000 0.817 500 L CB 1.646 43.652 42.059 -0.089 0.000 1.272 500 L HN 0.667 nan 8.230 nan 0.000 0.421 501 S N 0.355 116.027 115.700 -0.047 0.000 2.646 501 S HA 0.294 4.764 4.470 -0.000 0.000 0.276 501 S C 1.163 175.749 174.600 -0.023 0.000 1.222 501 S CA -0.005 58.176 58.200 -0.032 0.000 1.014 501 S CB 1.355 64.538 63.200 -0.028 0.000 0.991 501 S HN 0.689 nan 8.310 nan 0.000 0.533 502 S N 1.452 117.142 115.700 -0.016 0.000 2.419 502 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 502 S C 1.963 176.562 174.600 -0.001 0.000 1.019 502 S CA 0.766 58.962 58.200 -0.007 0.000 0.982 502 S CB -1.203 61.992 63.200 -0.008 0.000 0.789 502 S HN 1.092 nan 8.310 nan 0.000 0.490 503 A N 2.097 124.917 122.820 -0.000 0.000 1.877 503 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 503 A C 2.452 180.044 177.584 0.013 0.000 1.186 503 A CA 2.076 54.121 52.037 0.014 0.000 0.620 503 A CB -1.697 17.319 19.000 0.027 0.000 0.822 503 A HN 0.535 nan 8.150 nan 0.000 0.443 504 T N 0.651 115.204 114.554 -0.002 0.000 2.720 504 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 504 T C 1.765 176.461 174.700 -0.006 0.000 1.037 504 T CA 1.577 63.668 62.100 -0.016 0.000 1.144 504 T CB -0.424 68.413 68.868 -0.051 0.000 0.864 504 T HN 0.370 nan 8.240 nan 0.000 0.444 505 L N 0.525 121.746 121.223 -0.004 0.000 2.201 505 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 505 L C 2.876 179.763 176.870 0.027 0.000 1.105 505 L CA 0.986 55.835 54.840 0.014 0.000 0.775 505 L CB -0.515 41.551 42.059 0.011 0.000 0.913 505 L HN 0.244 nan 8.230 nan 0.000 0.440 506 A N -1.221 121.612 122.820 0.022 0.000 2.021 506 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 506 A C 0.880 178.482 177.584 0.031 0.000 1.163 506 A CA 0.455 52.508 52.037 0.025 0.000 0.676 506 A CB -0.184 18.828 19.000 0.021 0.000 0.818 506 A HN 0.305 nan 8.150 nan 0.000 0.453 507 D N -0.592 119.827 120.400 0.032 0.000 2.396 507 D HA 0.346 4.986 4.640 -0.000 0.000 0.225 507 D C -1.969 174.357 176.300 0.042 0.000 1.121 507 D CA -2.371 51.651 54.000 0.037 0.000 0.853 507 D CB 1.316 42.138 40.800 0.038 0.000 1.043 507 D HN -0.037 nan 8.370 nan 0.000 0.500 508 P HA -0.169 nan 4.420 nan 0.000 0.218 508 P C 1.325 178.662 177.300 0.061 0.000 1.148 508 P CA 0.983 64.118 63.100 0.057 0.000 0.822 508 P CB 0.342 32.069 31.700 0.045 0.000 0.784 509 Q N -0.464 119.364 119.800 0.047 0.000 2.020 509 Q HA -0.135 4.204 4.340 -0.000 0.000 0.202 509 Q C 2.309 178.332 176.000 0.039 0.000 0.982 509 Q CA 2.044 57.873 55.803 0.043 0.000 0.838 509 Q CB -1.367 27.392 28.738 0.035 0.000 0.899 509 Q HN 0.185 nan 8.270 nan 0.000 0.423 510 A N 0.891 123.728 122.820 0.029 0.000 1.908 510 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 510 A C 2.134 179.713 177.584 -0.008 0.000 1.181 510 A CA 1.554 53.596 52.037 0.008 0.000 0.627 510 A CB -0.706 18.298 19.000 0.006 0.000 0.818 510 A HN 0.328 nan 8.150 nan 0.000 0.445 511 L N 0.310 121.545 121.223 0.021 0.000 2.056 511 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 511 L C 1.853 178.799 176.870 0.127 0.000 1.078 511 L CA 2.163 57.018 54.840 0.025 0.000 0.749 511 L CB -0.964 41.166 42.059 0.119 0.000 0.901 511 L HN 0.335 nan 8.230 nan 0.000 0.433 512 N N 0.146 118.957 118.700 0.186 0.000 2.043 512 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 512 N C 1.832 177.428 175.510 0.143 0.000 1.037 512 N CA 1.467 54.654 53.050 0.228 0.000 0.851 512 N CB -0.361 38.202 38.487 0.127 0.000 1.027 512 N HN 0.252 nan 8.380 nan 0.000 0.422 513 K N 0.965 121.401 120.400 0.060 0.000 2.059 513 K HA -0.089 4.231 4.320 -0.000 0.000 0.212 513 K C 1.751 178.338 176.600 -0.023 0.000 1.050 513 K CA 1.012 57.312 56.287 0.020 0.000 0.927 513 K CB -0.510 31.990 32.500 -0.000 0.000 0.714 513 K HN -0.030 nan 8.250 nan 0.000 0.447 514 V N 0.343 120.192 119.914 -0.108 0.000 2.343 514 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 514 V C 2.014 177.932 176.094 -0.294 0.000 1.051 514 V CA 1.924 64.069 62.300 -0.258 0.000 1.036 514 V CB -0.597 30.977 31.823 -0.415 0.000 0.654 514 V HN 0.229 nan 8.190 nan 0.000 0.451 515 F N 0.252 120.179 119.950 -0.039 0.000 2.186 515 F HA -0.099 4.427 4.527 -0.000 0.000 0.299 515 F C 2.410 178.213 175.800 0.006 0.000 1.090 515 F CA 1.532 59.519 58.000 -0.022 0.000 1.307 515 F CB -0.569 38.428 39.000 -0.005 0.000 1.019 515 F HN 0.168 nan 8.300 nan 0.000 0.489 516 E N 0.642 120.942 120.200 0.166 0.000 2.049 516 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 516 E C 2.258 178.913 176.600 0.092 0.000 1.007 516 E CA 1.915 58.379 56.400 0.106 0.000 0.809 516 E CB -0.332 29.411 29.700 0.071 0.000 0.749 516 E HN 0.369 nan 8.360 nan 0.000 0.450 517 I N 0.592 121.196 120.570 0.056 0.000 2.226 517 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 517 I C 2.205 178.422 176.117 0.166 0.000 1.100 517 I CA 0.491 61.846 61.300 0.093 0.000 1.374 517 I CB -0.179 37.822 38.000 0.002 0.000 1.057 517 I HN 0.192 nan 8.210 nan 0.000 0.413 518 L N 0.476 121.715 121.223 0.028 0.000 2.083 518 L HA -0.186 4.153 4.340 -0.000 0.000 0.209 518 L C 2.572 179.639 176.870 0.328 0.000 1.083 518 L CA 1.673 56.542 54.840 0.048 0.000 0.752 518 L CB -1.394 40.515 42.059 -0.249 0.000 0.899 518 L HN 0.246 nan 8.230 nan 0.000 0.433 519 R N -0.400 120.242 120.500 0.236 0.000 2.096 519 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 519 R C 2.197 178.573 176.300 0.126 0.000 1.127 519 R CA 1.335 57.549 56.100 0.191 0.000 0.968 519 R CB -0.080 30.302 30.300 0.137 0.000 0.861 519 R HN 0.336 nan 8.270 nan 0.000 0.440 520 A N -0.217 122.657 122.820 0.090 0.000 2.019 520 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 520 A C 0.581 178.028 177.584 -0.228 0.000 1.164 520 A CA 1.338 53.320 52.037 -0.091 0.000 0.644 520 A CB -0.296 18.599 19.000 -0.176 0.000 0.805 520 A HN 0.504 nan 8.150 nan 0.000 0.449 521 H N -0.966 118.179 119.070 0.125 0.000 2.502 521 H HA 0.342 4.898 4.556 -0.000 0.000 0.268 521 H C 1.316 176.758 175.328 0.189 0.000 1.177 521 H CA 0.202 56.334 56.048 0.140 0.000 0.961 521 H CB 0.289 30.137 29.762 0.143 0.000 1.737 521 H HN 0.310 nan 8.280 nan 0.000 0.569 522 S N 0.308 116.127 115.700 0.199 0.000 2.420 522 S HA -0.272 4.198 4.470 -0.000 0.000 0.237 522 S C 1.874 176.448 174.600 -0.043 0.000 1.023 522 S CA 1.679 59.928 58.200 0.081 0.000 0.991 522 S CB -0.305 62.925 63.200 0.050 0.000 0.792 522 S HN 0.805 nan 8.310 nan 0.000 0.488 523 N N 1.633 120.341 118.700 0.013 0.000 2.289 523 N HA -0.070 4.669 4.740 -0.000 0.000 0.184 523 N C 1.305 176.791 175.510 -0.040 0.000 1.016 523 N CA 0.954 53.995 53.050 -0.015 0.000 0.872 523 N CB -0.433 38.062 38.487 0.013 0.000 0.973 523 N HN 0.350 nan 8.380 nan 0.000 0.433 524 L N -0.087 121.133 121.223 -0.004 0.000 2.592 524 L HA 0.305 4.645 4.340 -0.000 0.000 0.227 524 L C 2.353 179.124 176.870 -0.165 0.000 1.127 524 L CA -0.062 54.783 54.840 0.008 0.000 0.884 524 L CB -0.119 42.028 42.059 0.146 0.000 1.065 524 L HN 0.327 nan 8.230 nan 0.000 0.457 525 G N 0.688 109.094 108.800 -0.657 0.000 2.503 525 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.221 525 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.221 525 G C 1.558 176.135 174.900 -0.540 0.000 1.131 525 G CA 0.974 45.215 45.100 -1.433 0.000 0.756 525 G HN 0.481 nan 8.290 nan 0.000 0.572 526 A N -0.579 122.090 122.820 -0.251 0.000 2.251 526 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 526 A C 2.208 179.795 177.584 0.005 0.000 1.187 526 A CA 0.488 52.471 52.037 -0.090 0.000 0.823 526 A CB 0.005 18.969 19.000 -0.060 0.000 0.846 526 A HN 0.355 nan 8.150 nan 0.000 0.486 527 R N -1.863 118.653 120.500 0.027 0.000 2.404 527 R HA 0.311 4.651 4.340 -0.000 0.000 0.237 527 R C -0.738 175.655 176.300 0.154 0.000 0.907 527 R CA -0.119 56.043 56.100 0.103 0.000 1.063 527 R CB 0.444 30.802 30.300 0.096 0.000 1.134 527 R HN 0.355 nan 8.270 nan 0.000 0.529 528 L N 0.990 122.329 121.223 0.193 0.000 2.325 528 L HA 0.401 4.740 4.340 -0.000 0.000 0.281 528 L C -0.965 176.040 176.870 0.224 0.000 1.004 528 L CA -0.036 54.941 54.840 0.228 0.000 0.823 528 L CB 2.117 44.349 42.059 0.288 0.000 1.236 528 L HN -0.153 nan 8.230 nan 0.000 0.415 529 T N 5.881 120.500 114.554 0.108 0.000 2.824 529 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 529 T C -0.161 174.537 174.700 -0.003 0.000 0.995 529 T CA -0.368 61.762 62.100 0.049 0.000 1.009 529 T CB 0.915 69.788 68.868 0.009 0.000 0.955 529 T HN 0.418 nan 8.240 nan 0.000 0.452 530 L N 2.925 124.129 121.223 -0.032 0.000 2.334 530 L HA 0.521 4.860 4.340 -0.000 0.000 0.277 530 L C 0.574 177.399 176.870 -0.073 0.000 1.075 530 L CA -0.584 54.217 54.840 -0.066 0.000 0.804 530 L CB 0.994 42.992 42.059 -0.101 0.000 1.174 530 L HN 0.550 nan 8.230 nan 0.000 0.438 531 E N 3.319 123.491 120.200 -0.047 0.000 2.222 531 E HA 0.595 4.945 4.350 -0.000 0.000 0.267 531 E C -1.210 175.383 176.600 -0.012 0.000 0.884 531 E CA -0.634 55.752 56.400 -0.022 0.000 0.764 531 E CB 2.855 32.581 29.700 0.042 0.000 1.169 531 E HN 0.412 nan 8.360 nan 0.000 0.413 532 I N 1.412 121.982 120.570 0.000 0.000 2.465 532 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 532 I C 0.572 176.719 176.117 0.050 0.000 1.014 532 I CA -0.978 60.332 61.300 0.015 0.000 1.093 532 I CB 1.924 39.931 38.000 0.012 0.000 1.267 532 I HN 0.505 nan 8.210 nan 0.000 0.431 533 G N 3.030 111.857 108.800 0.046 0.000 2.442 533 G HA2 0.081 4.041 3.960 -0.000 0.000 0.249 533 G HA3 0.081 4.041 3.960 -0.000 0.000 0.249 533 G C 0.614 175.563 174.900 0.081 0.000 1.263 533 G CA -0.218 44.922 45.100 0.067 0.000 0.846 533 G HN 0.894 nan 8.290 nan 0.000 0.555 534 E N 1.099 121.374 120.200 0.126 0.000 2.114 534 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 534 E C 2.022 178.666 176.600 0.073 0.000 1.008 534 E CA 1.850 58.332 56.400 0.137 0.000 0.810 534 E CB 0.113 29.913 29.700 0.166 0.000 0.739 534 E HN 0.726 nan 8.360 nan 0.000 0.456 535 E N 0.300 120.527 120.200 0.045 0.000 2.455 535 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 535 E C 0.895 177.498 176.600 0.004 0.000 1.045 535 E CA 1.056 57.464 56.400 0.013 0.000 0.872 535 E CB -0.316 29.379 29.700 -0.008 0.000 0.792 535 E HN 0.487 nan 8.360 nan 0.000 0.542 536 Q N 0.229 120.038 119.800 0.015 0.000 2.141 536 Q HA 0.260 4.599 4.340 -0.000 0.000 0.295 536 Q C -0.579 175.431 176.000 0.017 0.000 0.870 536 Q CA -0.255 55.551 55.803 0.006 0.000 1.096 536 Q CB -0.065 28.667 28.738 -0.009 0.000 1.288 536 Q HN 0.158 nan 8.270 nan 0.000 0.418 537 L N 3.306 124.548 121.223 0.033 0.000 2.453 537 L HA 0.309 4.648 4.340 -0.000 0.000 0.272 537 L C -1.621 175.265 176.870 0.027 0.000 1.182 537 L CA -1.350 53.513 54.840 0.039 0.000 0.858 537 L CB 0.192 42.288 42.059 0.061 0.000 1.120 537 L HN 0.243 nan 8.230 nan 0.000 0.474 538 P HA 0.188 nan 4.420 nan 0.000 0.282 538 P C -0.583 176.730 177.300 0.023 0.000 1.287 538 P CA -0.681 62.431 63.100 0.021 0.000 0.792 538 P CB 0.638 32.351 31.700 0.022 0.000 1.163 539 E N -0.509 119.702 120.200 0.019 0.000 2.438 539 E HA -0.095 4.255 4.350 -0.000 0.000 0.261 539 E C 1.204 177.815 176.600 0.018 0.000 1.103 539 E CA 0.332 56.742 56.400 0.017 0.000 0.959 539 E CB 0.152 29.860 29.700 0.013 0.000 0.958 539 E HN 0.333 nan 8.360 nan 0.000 0.447 540 Q N 2.540 122.349 119.800 0.015 0.000 2.226 540 Q HA -0.169 4.171 4.340 -0.000 0.000 0.204 540 Q C 1.545 177.550 176.000 0.009 0.000 0.975 540 Q CA 2.033 57.843 55.803 0.012 0.000 0.866 540 Q CB -0.214 28.529 28.738 0.008 0.000 0.915 540 Q HN 0.602 nan 8.270 nan 0.000 0.440 541 A N -0.448 122.377 122.820 0.008 0.000 1.851 541 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 541 A C 2.251 179.841 177.584 0.010 0.000 1.195 541 A CA 1.816 53.857 52.037 0.006 0.000 0.622 541 A CB -1.088 17.915 19.000 0.005 0.000 0.831 541 A HN 0.275 nan 8.150 nan 0.000 0.444 542 V N 0.190 120.114 119.914 0.016 0.000 2.324 542 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 542 V C 2.573 178.685 176.094 0.030 0.000 1.060 542 V CA 2.100 64.415 62.300 0.025 0.000 1.042 542 V CB -0.882 30.957 31.823 0.028 0.000 0.650 542 V HN 0.558 nan 8.190 nan 0.000 0.450 543 L N -0.534 120.703 121.223 0.023 0.000 2.131 543 L HA -0.206 4.133 4.340 -0.000 0.000 0.210 543 L C 2.528 179.409 176.870 0.017 0.000 1.092 543 L CA 1.576 56.429 54.840 0.021 0.000 0.759 543 L CB -0.501 41.567 42.059 0.015 0.000 0.903 543 L HN 0.416 nan 8.230 nan 0.000 0.435 544 E N -0.625 119.581 120.200 0.011 0.000 2.051 544 E HA -0.190 4.160 4.350 -0.000 0.000 0.189 544 E C 2.267 178.868 176.600 0.003 0.000 0.979 544 E CA 0.873 57.275 56.400 0.003 0.000 0.803 544 E CB 0.008 29.706 29.700 -0.003 0.000 0.761 544 E HN 0.545 nan 8.360 nan 0.000 0.451 545 Q N 0.954 120.755 119.800 0.002 0.000 2.030 545 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 545 Q C 2.470 178.474 176.000 0.007 0.000 0.986 545 Q CA 1.114 56.910 55.803 -0.012 0.000 0.843 545 Q CB -0.600 28.129 28.738 -0.016 0.000 0.904 545 Q HN 0.311 nan 8.270 nan 0.000 0.420 546 L N 1.178 122.436 121.223 0.058 0.000 2.034 546 L HA -0.245 4.095 4.340 -0.000 0.000 0.217 546 L C 2.383 179.325 176.870 0.120 0.000 1.077 546 L CA 2.314 57.237 54.840 0.138 0.000 0.769 546 L CB -0.725 41.402 42.059 0.114 0.000 0.890 546 L HN 0.462 nan 8.230 nan 0.000 0.435 547 T N -2.837 111.753 114.554 0.060 0.000 2.951 547 T HA -0.161 4.188 4.350 -0.000 0.000 0.268 547 T C 1.880 176.603 174.700 0.039 0.000 1.073 547 T CA 0.724 62.852 62.100 0.048 0.000 1.134 547 T CB -0.189 68.688 68.868 0.016 0.000 0.884 547 T HN 0.301 nan 8.240 nan 0.000 0.479 548 R N 0.606 121.113 120.500 0.013 0.000 2.057 548 R HA 0.101 4.441 4.340 -0.000 0.000 0.229 548 R C 2.884 179.174 176.300 -0.016 0.000 1.136 548 R CA 0.737 56.832 56.100 -0.008 0.000 0.952 548 R CB -0.047 30.236 30.300 -0.028 0.000 0.848 548 R HN 0.093 nan 8.270 nan 0.000 0.430 549 R N 0.768 121.230 120.500 -0.064 0.000 2.112 549 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 549 R C 2.305 178.645 176.300 0.067 0.000 1.137 549 R CA 1.569 57.579 56.100 -0.150 0.000 0.944 549 R CB -1.030 28.940 30.300 -0.550 0.000 0.857 549 R HN 0.304 nan 8.270 nan 0.000 0.435 550 L N -0.139 121.211 121.223 0.211 0.000 2.046 550 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 550 L C 2.827 179.824 176.870 0.213 0.000 1.077 550 L CA 1.411 56.428 54.840 0.295 0.000 0.747 550 L CB -0.432 41.774 42.059 0.245 0.000 0.896 550 L HN 0.205 nan 8.230 nan 0.000 0.432 551 R N 0.335 120.904 120.500 0.116 0.000 2.075 551 R HA -0.192 4.147 4.340 -0.000 0.000 0.232 551 R C 2.269 178.602 176.300 0.054 0.000 1.126 551 R CA 1.447 57.588 56.100 0.069 0.000 0.963 551 R CB -0.127 30.193 30.300 0.033 0.000 0.858 551 R HN 0.314 nan 8.270 nan 0.000 0.435 552 E N 0.404 120.633 120.200 0.048 0.000 2.097 552 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 552 E C 1.513 178.148 176.600 0.057 0.000 1.000 552 E CA 1.433 57.853 56.400 0.033 0.000 0.804 552 E CB -0.037 29.669 29.700 0.010 0.000 0.740 552 E HN 0.404 nan 8.360 nan 0.000 0.454 553 L N -0.802 120.499 121.223 0.129 0.000 2.591 553 L HA 0.168 4.508 4.340 -0.000 0.000 0.228 553 L C 1.439 178.352 176.870 0.073 0.000 1.133 553 L CA 0.406 55.358 54.840 0.187 0.000 0.880 553 L CB 0.235 42.526 42.059 0.387 0.000 1.033 553 L HN 0.364 nan 8.230 nan 0.000 0.450 554 G N -0.455 108.348 108.800 0.004 0.000 2.159 554 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.256 554 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.256 554 G C 0.080 174.825 174.900 -0.259 0.000 0.977 554 G CA -0.329 44.679 45.100 -0.154 0.000 0.652 554 G HN 0.199 nan 8.290 nan 0.000 0.531 555 F N 1.899 121.874 119.950 0.042 0.000 2.397 555 F HA 0.649 5.176 4.527 -0.000 0.000 0.331 555 F C 1.095 176.905 175.800 0.016 0.000 1.090 555 F CA -0.089 57.929 58.000 0.031 0.000 1.065 555 F CB 1.765 40.785 39.000 0.034 0.000 1.184 555 F HN 0.232 nan 8.300 nan 0.000 0.499 556 S N 2.422 118.236 115.700 0.190 0.000 2.690 556 S HA 0.815 5.284 4.470 -0.000 0.000 0.291 556 S C -1.123 173.494 174.600 0.029 0.000 1.138 556 S CA -0.765 57.480 58.200 0.075 0.000 1.013 556 S CB 1.962 65.182 63.200 0.033 0.000 1.053 556 S HN 0.591 nan 8.310 nan 0.000 0.539 557 L N 0.670 121.866 121.223 -0.045 0.000 2.370 557 L HA 0.841 5.181 4.340 -0.000 0.000 0.266 557 L C -0.639 176.097 176.870 -0.223 0.000 1.002 557 L CA 0.084 54.867 54.840 -0.095 0.000 0.818 557 L CB 2.197 44.228 42.059 -0.046 0.000 1.325 557 L HN 0.889 nan 8.230 nan 0.000 0.418 558 S N 2.582 118.112 115.700 -0.283 0.000 2.618 558 S HA 0.819 5.289 4.470 -0.000 0.000 0.277 558 S C -1.602 172.879 174.600 -0.197 0.000 1.138 558 S CA -0.478 57.465 58.200 -0.428 0.000 0.844 558 S CB 1.801 64.383 63.200 -1.030 0.000 1.127 558 S HN 0.443 nan 8.310 nan 0.000 0.474 559 L N 2.055 123.198 121.223 -0.135 0.000 2.333 559 L HA 0.665 5.005 4.340 -0.000 0.000 0.269 559 L C -0.174 176.757 176.870 0.102 0.000 1.010 559 L CA -0.199 54.638 54.840 -0.004 0.000 0.818 559 L CB 1.757 43.809 42.059 -0.012 0.000 1.306 559 L HN 0.860 nan 8.230 nan 0.000 0.430 560 Q N 0.598 120.493 119.800 0.159 0.000 2.605 560 Q HA 0.685 5.025 4.340 -0.000 0.000 0.296 560 Q C -0.754 175.385 176.000 0.233 0.000 1.056 560 Q CA -0.993 54.938 55.803 0.212 0.000 0.778 560 Q CB 1.363 30.216 28.738 0.191 0.000 1.497 560 Q HN 0.375 nan 8.270 nan 0.000 0.443 561 R N -0.439 120.197 120.500 0.227 0.000 3.405 561 R HA -0.205 4.135 4.340 -0.000 0.000 0.258 561 R C -1.200 175.281 176.300 0.301 0.000 1.030 561 R CA 0.511 56.740 56.100 0.215 0.000 0.691 561 R CB -1.816 28.560 30.300 0.127 0.000 1.093 561 R HN 0.516 nan 8.270 nan 0.000 0.448 562 F N -0.131 119.945 119.950 0.210 0.000 2.377 562 F HA 0.541 5.068 4.527 -0.000 0.000 0.328 562 F C 0.930 176.932 175.800 0.335 0.000 1.094 562 F CA 0.346 58.488 58.000 0.236 0.000 1.093 562 F CB 1.571 40.684 39.000 0.188 0.000 1.214 562 F HN 0.037 nan 8.300 nan 0.000 0.518 563 G N 2.470 111.234 108.800 -0.060 0.000 2.704 563 G HA2 0.399 4.359 3.960 -0.000 0.000 0.279 563 G HA3 0.399 4.359 3.960 -0.000 0.000 0.279 563 G C 0.427 175.121 174.900 -0.343 0.000 1.510 563 G CA -0.130 44.478 45.100 -0.820 0.000 1.144 563 G HN 1.049 nan 8.290 nan 0.000 0.564 564 G N 1.274 110.010 108.800 -0.106 0.000 2.470 564 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.220 564 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.220 564 G C 1.161 175.995 174.900 -0.110 0.000 1.121 564 G CA 0.163 45.226 45.100 -0.063 0.000 0.766 564 G HN 0.515 nan 8.290 nan 0.000 0.553 565 R N -0.072 120.289 120.500 -0.231 0.000 3.351 565 R HA 0.196 4.536 4.340 -0.000 0.000 0.296 565 R C 0.726 176.967 176.300 -0.099 0.000 1.427 565 R CA -0.587 55.437 56.100 -0.127 0.000 1.257 565 R CB -0.311 29.966 30.300 -0.038 0.000 1.378 565 R HN 0.361 nan 8.270 nan 0.000 0.610 566 F N 1.245 121.074 119.950 -0.203 0.000 2.502 566 F HA -0.111 4.415 4.527 -0.000 0.000 0.298 566 F C 2.013 177.878 175.800 0.109 0.000 1.111 566 F CA 1.064 59.046 58.000 -0.029 0.000 1.445 566 F CB 0.176 39.222 39.000 0.077 0.000 1.081 566 F HN 0.034 nan 8.300 nan 0.000 0.558 567 S N 0.400 116.070 115.700 -0.051 0.000 2.500 567 S HA -0.228 4.242 4.470 -0.000 0.000 0.239 567 S C 1.732 176.267 174.600 -0.109 0.000 0.989 567 S CA 1.031 59.166 58.200 -0.108 0.000 0.951 567 S CB -1.038 62.151 63.200 -0.018 0.000 0.759 567 S HN 0.699 nan 8.310 nan 0.000 0.523 568 M N -0.742 118.836 119.600 -0.037 0.000 2.431 568 M HA 0.451 4.931 4.480 -0.000 0.000 0.237 568 M C 1.525 177.815 176.300 -0.018 0.000 1.130 568 M CA -0.088 55.215 55.300 0.005 0.000 1.002 568 M CB -0.435 32.215 32.600 0.082 0.000 1.524 568 M HN 0.129 nan 8.290 nan 0.000 0.482 569 I N 2.408 122.907 120.570 -0.119 0.000 2.181 569 I HA -0.214 3.955 4.170 -0.000 0.000 0.247 569 I C 2.162 178.207 176.117 -0.118 0.000 1.081 569 I CA 2.222 63.428 61.300 -0.157 0.000 1.340 569 I CB -0.518 37.209 38.000 -0.455 0.000 1.036 569 I HN 0.484 nan 8.210 nan 0.000 0.417 570 G N -0.980 107.751 108.800 -0.116 0.000 2.511 570 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 570 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 570 G C 1.366 176.234 174.900 -0.054 0.000 1.133 570 G CA 0.653 45.707 45.100 -0.077 0.000 0.792 570 G HN 0.448 nan 8.290 nan 0.000 0.539 571 N N 0.292 118.965 118.700 -0.045 0.000 2.381 571 N HA 0.025 4.764 4.740 -0.000 0.000 0.182 571 N C 1.973 177.463 175.510 -0.033 0.000 1.025 571 N CA 0.439 53.472 53.050 -0.029 0.000 0.888 571 N CB -0.082 38.397 38.487 -0.013 0.000 0.965 571 N HN 0.268 nan 8.380 nan 0.000 0.438 572 L N -0.351 120.842 121.223 -0.049 0.000 2.313 572 L HA 0.122 4.462 4.340 -0.000 0.000 0.214 572 L C 2.250 179.083 176.870 -0.063 0.000 1.119 572 L CA 0.343 55.144 54.840 -0.065 0.000 0.809 572 L CB -0.513 41.479 42.059 -0.111 0.000 0.933 572 L HN 0.168 nan 8.230 nan 0.000 0.449 573 A N 1.758 124.545 122.820 -0.056 0.000 1.892 573 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 573 A C 2.298 179.857 177.584 -0.042 0.000 1.188 573 A CA 1.967 53.974 52.037 -0.050 0.000 0.631 573 A CB -0.604 18.370 19.000 -0.043 0.000 0.822 573 A HN 0.568 nan 8.150 nan 0.000 0.447 574 R N -0.185 120.294 120.500 -0.036 0.000 2.339 574 R HA 0.187 4.527 4.340 -0.000 0.000 0.199 574 R C 0.823 177.106 176.300 -0.028 0.000 1.018 574 R CA 0.984 57.067 56.100 -0.029 0.000 1.036 574 R CB -0.419 29.866 30.300 -0.024 0.000 0.899 574 R HN 0.493 nan 8.270 nan 0.000 0.473 575 L N -0.144 121.059 121.223 -0.035 0.000 2.609 575 L HA 0.331 4.671 4.340 -0.000 0.000 0.230 575 L C 0.845 177.694 176.870 -0.036 0.000 1.087 575 L CA 0.225 55.046 54.840 -0.033 0.000 0.874 575 L CB 0.270 42.306 42.059 -0.039 0.000 1.114 575 L HN 0.435 nan 8.230 nan 0.000 0.488 576 G N 2.318 111.093 108.800 -0.042 0.000 2.372 576 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.297 576 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.297 576 G C 0.044 174.913 174.900 -0.052 0.000 1.005 576 G CA -0.003 45.072 45.100 -0.042 0.000 1.173 576 G HN 0.194 nan 8.290 nan 0.000 0.511 577 L N -0.413 120.765 121.223 -0.074 0.000 2.452 577 L HA 0.418 4.758 4.340 -0.000 0.000 0.267 577 L C 2.025 178.833 176.870 -0.103 0.000 1.188 577 L CA -0.097 54.676 54.840 -0.113 0.000 0.821 577 L CB 0.639 42.609 42.059 -0.147 0.000 1.102 577 L HN 0.354 nan 8.230 nan 0.000 0.470 578 A N 2.508 125.231 122.820 -0.162 0.000 1.930 578 A HA -0.017 4.302 4.320 -0.000 0.000 0.217 578 A C 0.287 177.923 177.584 0.087 0.000 1.175 578 A CA 1.473 53.476 52.037 -0.056 0.000 0.627 578 A CB -0.235 18.724 19.000 -0.068 0.000 0.815 578 A HN 0.780 nan 8.150 nan 0.000 0.443 579 Y N -5.483 114.836 120.300 0.032 0.000 2.852 579 Y HA 0.640 5.189 4.550 -0.000 0.000 0.350 579 Y C -1.388 174.520 175.900 0.013 0.000 1.272 579 Y CA -1.785 56.343 58.100 0.046 0.000 1.086 579 Y CB 0.499 39.034 38.460 0.125 0.000 1.408 579 Y HN -0.065 nan 8.280 nan 0.000 0.447 580 L N 2.410 123.818 121.223 0.308 0.000 2.372 580 L HA 0.518 4.858 4.340 -0.000 0.000 0.274 580 L C -1.078 175.952 176.870 0.267 0.000 0.988 580 L CA -0.833 54.096 54.840 0.147 0.000 0.833 580 L CB 1.897 43.916 42.059 -0.067 0.000 1.236 580 L HN 0.672 nan 8.230 nan 0.000 0.410 581 K N 4.828 125.414 120.400 0.310 0.000 2.248 581 K HA 0.437 4.757 4.320 -0.000 0.000 0.281 581 K C -0.637 176.135 176.600 0.287 0.000 1.054 581 K CA -0.705 55.750 56.287 0.280 0.000 0.903 581 K CB 1.474 34.149 32.500 0.291 0.000 1.077 581 K HN 0.336 nan 8.250 nan 0.000 0.474 582 I N 2.639 123.370 120.570 0.268 0.000 2.395 582 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 582 I C 0.788 177.089 176.117 0.306 0.000 1.023 582 I CA -0.486 61.015 61.300 0.335 0.000 1.350 582 I CB 0.727 38.899 38.000 0.286 0.000 1.409 582 I HN 0.643 nan 8.210 nan 0.000 0.507 583 D N 4.578 125.197 120.400 0.366 0.000 2.533 583 D HA -0.047 4.593 4.640 -0.000 0.000 0.236 583 D C 1.252 177.619 176.300 0.112 0.000 1.137 583 D CA 0.415 54.534 54.000 0.198 0.000 0.867 583 D CB 1.387 42.249 40.800 0.104 0.000 1.170 583 D HN 0.807 nan 8.370 nan 0.000 0.474 584 G N 2.357 111.177 108.800 0.033 0.000 2.448 584 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.219 584 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.219 584 G C 1.627 176.498 174.900 -0.049 0.000 1.127 584 G CA 1.013 46.124 45.100 0.019 0.000 0.766 584 G HN 0.591 nan 8.290 nan 0.000 0.552 585 S N 0.196 115.786 115.700 -0.182 0.000 2.402 585 S HA -0.224 4.246 4.470 -0.000 0.000 0.233 585 S C 2.055 176.492 174.600 -0.272 0.000 1.030 585 S CA 1.541 59.567 58.200 -0.289 0.000 1.003 585 S CB -0.622 62.300 63.200 -0.462 0.000 0.813 585 S HN 0.438 nan 8.310 nan 0.000 0.477 586 Y N 1.598 121.930 120.300 0.053 0.000 2.561 586 Y HA 0.270 4.819 4.550 -0.000 0.000 0.291 586 Y C 1.886 177.836 175.900 0.083 0.000 1.141 586 Y CA 0.130 58.285 58.100 0.091 0.000 1.303 586 Y CB -0.470 38.114 38.460 0.206 0.000 1.015 586 Y HN 0.535 nan 8.280 nan 0.000 0.547 587 I N -3.125 117.538 120.570 0.156 0.000 4.082 587 I HA 0.302 4.472 4.170 -0.000 0.000 0.337 587 I C 0.646 176.791 176.117 0.047 0.000 1.352 587 I CA -0.755 60.607 61.300 0.103 0.000 1.097 587 I CB -0.140 37.918 38.000 0.096 0.000 1.048 587 I HN -0.340 nan 8.210 nan 0.000 0.393 588 R N 3.078 123.589 120.500 0.018 0.000 2.486 588 R HA 0.330 4.670 4.340 -0.000 0.000 0.303 588 R C 1.159 177.459 176.300 0.000 0.000 0.958 588 R CA 0.847 56.943 56.100 -0.007 0.000 1.077 588 R CB -0.556 29.724 30.300 -0.033 0.000 0.921 588 R HN 0.546 nan 8.270 nan 0.000 0.406 589 A N 4.380 127.197 122.820 -0.005 0.000 2.798 589 A HA -0.271 4.049 4.320 -0.000 0.000 0.282 589 A C 1.414 179.003 177.584 0.007 0.000 1.464 589 A CA 1.063 53.097 52.037 -0.004 0.000 0.844 589 A CB -2.302 16.693 19.000 -0.009 0.000 1.006 589 A HN 0.947 nan 8.150 nan 0.000 0.577 590 I N 0.558 121.140 120.570 0.018 0.000 2.248 590 I HA -0.318 3.851 4.170 -0.000 0.000 0.248 590 I C 2.248 178.376 176.117 0.019 0.000 1.107 590 I CA 2.513 63.830 61.300 0.029 0.000 1.373 590 I CB -0.203 37.823 38.000 0.044 0.000 1.055 590 I HN 0.696 nan 8.210 nan 0.000 0.418 591 D N -0.231 120.177 120.400 0.012 0.000 2.311 591 D HA -0.295 4.345 4.640 -0.000 0.000 0.212 591 D C 1.865 178.168 176.300 0.005 0.000 0.972 591 D CA 1.100 55.105 54.000 0.008 0.000 0.887 591 D CB -0.165 40.636 40.800 0.002 0.000 0.915 591 D HN 0.426 nan 8.370 nan 0.000 0.497 592 Q N 0.323 120.126 119.800 0.004 0.000 2.350 592 Q HA 0.060 4.400 4.340 -0.000 0.000 0.225 592 Q C -0.255 175.747 176.000 0.003 0.000 0.878 592 Q CA 0.219 56.023 55.803 0.001 0.000 0.935 592 Q CB 0.548 29.285 28.738 -0.003 0.000 1.099 592 Q HN 0.545 nan 8.270 nan 0.000 0.527 593 E N -0.875 119.330 120.200 0.008 0.000 2.923 593 E HA 0.219 4.568 4.350 -0.000 0.000 0.266 593 E C -0.207 176.403 176.600 0.017 0.000 1.157 593 E CA 0.087 56.493 56.400 0.010 0.000 0.795 593 E CB 0.681 30.386 29.700 0.008 0.000 1.454 593 E HN 0.134 nan 8.360 nan 0.000 0.386 594 S N 0.749 116.458 115.700 0.015 0.000 2.528 594 S HA -0.215 4.255 4.470 -0.000 0.000 0.244 594 S C 1.227 175.841 174.600 0.023 0.000 0.982 594 S CA 0.917 59.128 58.200 0.019 0.000 0.953 594 S CB -0.228 62.980 63.200 0.013 0.000 0.754 594 S HN 0.346 nan 8.310 nan 0.000 0.529 595 D N 2.479 122.892 120.400 0.021 0.000 2.170 595 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 595 D C 1.622 177.946 176.300 0.040 0.000 1.004 595 D CA 1.394 55.408 54.000 0.024 0.000 0.860 595 D CB -0.196 40.614 40.800 0.017 0.000 0.931 595 D HN 0.587 nan 8.370 nan 0.000 0.448 596 K N -0.350 120.081 120.400 0.052 0.000 2.459 596 K HA 0.095 4.414 4.320 -0.000 0.000 0.193 596 K C 2.088 178.748 176.600 0.101 0.000 1.030 596 K CA 0.032 56.372 56.287 0.089 0.000 1.026 596 K CB 0.323 32.883 32.500 0.101 0.000 0.809 596 K HN 0.097 nan 8.250 nan 0.000 0.504 597 R N 0.492 121.029 120.500 0.062 0.000 2.073 597 R HA -0.079 4.260 4.340 -0.000 0.000 0.229 597 R C 2.127 178.446 176.300 0.032 0.000 1.120 597 R CA 0.740 56.865 56.100 0.043 0.000 0.967 597 R CB -0.430 29.885 30.300 0.025 0.000 0.862 597 R HN 0.060 nan 8.270 nan 0.000 0.436 598 L N 0.670 121.918 121.223 0.042 0.000 1.997 598 L HA -0.234 4.106 4.340 -0.000 0.000 0.216 598 L C 2.057 178.945 176.870 0.030 0.000 1.074 598 L CA 1.779 56.640 54.840 0.034 0.000 0.763 598 L CB -0.710 41.377 42.059 0.046 0.000 0.890 598 L HN 0.070 nan 8.230 nan 0.000 0.434 599 F N -0.284 119.605 119.950 -0.102 0.000 2.095 599 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 599 F C 2.271 177.935 175.800 -0.227 0.000 1.104 599 F CA 1.663 59.543 58.000 -0.200 0.000 1.232 599 F CB -0.298 38.567 39.000 -0.225 0.000 0.987 599 F HN 0.081 nan 8.300 nan 0.000 0.475 600 I N 0.549 120.996 120.570 -0.205 0.000 2.179 600 I HA -0.270 3.899 4.170 -0.000 0.000 0.242 600 I C 2.323 178.298 176.117 -0.237 0.000 1.088 600 I CA 1.489 62.635 61.300 -0.258 0.000 1.357 600 I CB -1.536 36.436 38.000 -0.046 0.000 1.051 600 I HN 0.284 nan 8.210 nan 0.000 0.409 601 E N 0.855 120.970 120.200 -0.142 0.000 2.097 601 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 601 E C 2.328 178.851 176.600 -0.129 0.000 1.000 601 E CA 1.552 57.891 56.400 -0.102 0.000 0.804 601 E CB -0.104 29.562 29.700 -0.057 0.000 0.740 601 E HN 0.520 nan 8.360 nan 0.000 0.454 602 A N 1.255 123.951 122.820 -0.206 0.000 1.858 602 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 602 A C 2.180 179.659 177.584 -0.175 0.000 1.190 602 A CA 1.331 53.258 52.037 -0.182 0.000 0.617 602 A CB -0.682 18.168 19.000 -0.250 0.000 0.827 602 A HN 0.162 nan 8.150 nan 0.000 0.443 603 I N -0.746 119.534 120.570 -0.484 0.000 2.127 603 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 603 I C 2.780 178.883 176.117 -0.023 0.000 1.075 603 I CA 2.034 63.186 61.300 -0.247 0.000 1.334 603 I CB -0.718 37.024 38.000 -0.430 0.000 1.040 603 I HN 0.415 nan 8.210 nan 0.000 0.405 604 Q N 1.523 121.279 119.800 -0.074 0.000 2.096 604 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 604 Q C 2.172 178.195 176.000 0.037 0.000 0.982 604 Q CA 1.881 57.683 55.803 -0.001 0.000 0.850 604 Q CB -0.300 28.423 28.738 -0.025 0.000 0.901 604 Q HN 0.285 nan 8.270 nan 0.000 0.422 605 R N -0.575 119.934 120.500 0.014 0.000 2.062 605 R HA 0.002 4.341 4.340 -0.000 0.000 0.231 605 R C 2.153 178.509 176.300 0.093 0.000 1.136 605 R CA 1.606 57.729 56.100 0.039 0.000 0.948 605 R CB -0.749 29.563 30.300 0.020 0.000 0.845 605 R HN 0.334 nan 8.270 nan 0.000 0.430 606 A N 0.381 123.268 122.820 0.111 0.000 1.865 606 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 606 A C 2.364 180.004 177.584 0.094 0.000 1.191 606 A CA 2.063 54.172 52.037 0.119 0.000 0.623 606 A CB -1.187 17.931 19.000 0.197 0.000 0.826 606 A HN 0.528 nan 8.150 nan 0.000 0.444 607 A N -1.784 121.100 122.820 0.107 0.000 1.898 607 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 607 A C 2.125 179.745 177.584 0.059 0.000 1.181 607 A CA 1.650 53.725 52.037 0.064 0.000 0.620 607 A CB -0.990 18.047 19.000 0.062 0.000 0.819 607 A HN 0.736 nan 8.150 nan 0.000 0.442 608 H N 0.683 119.755 119.070 0.002 0.000 2.422 608 H HA -0.141 4.414 4.556 -0.000 0.000 0.298 608 H C 2.379 177.700 175.328 -0.012 0.000 1.098 608 H CA 2.000 58.043 56.048 -0.009 0.000 1.315 608 H CB 0.011 29.770 29.762 -0.005 0.000 1.382 608 H HN 0.594 nan 8.280 nan 0.000 0.523 609 S N 0.724 116.477 115.700 0.088 0.000 2.474 609 S HA -0.080 4.389 4.470 -0.000 0.000 0.235 609 S C 1.749 176.333 174.600 -0.026 0.000 0.997 609 S CA 0.927 59.149 58.200 0.037 0.000 0.949 609 S CB -0.631 62.601 63.200 0.054 0.000 0.766 609 S HN 0.561 nan 8.310 nan 0.000 0.517 610 I N -2.434 118.110 120.570 -0.042 0.000 3.816 610 I HA 0.436 4.606 4.170 -0.000 0.000 0.334 610 I C -0.673 175.392 176.117 -0.087 0.000 1.551 610 I CA -0.405 60.860 61.300 -0.058 0.000 1.153 610 I CB -0.233 37.739 38.000 -0.047 0.000 1.197 610 I HN -0.121 nan 8.210 nan 0.000 0.439 611 D N 2.434 122.749 120.400 -0.141 0.000 2.708 611 D HA -0.176 4.463 4.640 -0.000 0.000 0.236 611 D C -0.418 175.808 176.300 -0.123 0.000 1.146 611 D CA 0.778 54.672 54.000 -0.178 0.000 0.662 611 D CB -0.412 40.301 40.800 -0.146 0.000 1.059 611 D HN 0.347 nan 8.370 nan 0.000 0.428 612 L N 0.986 122.155 121.223 -0.089 0.000 2.318 612 L HA 0.437 4.777 4.340 -0.000 0.000 0.277 612 L C -2.271 174.596 176.870 -0.006 0.000 1.008 612 L CA -1.652 53.161 54.840 -0.045 0.000 0.846 612 L CB 1.312 43.342 42.059 -0.049 0.000 1.220 612 L HN -0.271 nan 8.230 nan 0.000 0.423 613 P HA 0.118 nan 4.420 nan 0.000 0.269 613 P C -0.983 176.417 177.300 0.166 0.000 1.209 613 P CA -0.327 62.811 63.100 0.064 0.000 0.776 613 P CB 1.024 32.729 31.700 0.008 0.000 0.876 614 L N 3.715 125.047 121.223 0.182 0.000 2.309 614 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 614 L C 0.287 177.260 176.870 0.172 0.000 1.036 614 L CA -0.328 54.612 54.840 0.168 0.000 0.806 614 L CB 0.748 42.882 42.059 0.126 0.000 1.220 614 L HN 0.298 nan 8.230 nan 0.000 0.429 615 I N 3.113 123.769 120.570 0.143 0.000 2.389 615 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 615 I C -0.017 176.155 176.117 0.091 0.000 0.999 615 I CA -0.738 60.600 61.300 0.063 0.000 1.129 615 I CB 1.849 39.822 38.000 -0.045 0.000 1.288 615 I HN 0.668 nan 8.210 nan 0.000 0.444 616 A N 6.376 129.241 122.820 0.074 0.000 2.362 616 A HA 0.396 4.716 4.320 -0.000 0.000 0.276 616 A C -0.018 177.624 177.584 0.096 0.000 1.153 616 A CA -0.349 51.748 52.037 0.100 0.000 0.813 616 A CB 0.160 19.214 19.000 0.090 0.000 1.081 616 A HN 0.745 nan 8.150 nan 0.000 0.507 617 E N 1.063 121.331 120.200 0.113 0.000 2.319 617 E HA 0.380 4.730 4.350 -0.000 0.000 0.268 617 E C -0.318 176.326 176.600 0.074 0.000 1.050 617 E CA -0.652 55.807 56.400 0.099 0.000 0.878 617 E CB 0.601 30.368 29.700 0.111 0.000 1.066 617 E HN 0.626 nan 8.360 nan 0.000 0.406 618 R N -0.253 120.285 120.500 0.064 0.000 3.333 618 R HA -0.164 4.175 4.340 -0.000 0.000 0.256 618 R C -0.812 175.491 176.300 0.005 0.000 1.010 618 R CA -0.108 56.011 56.100 0.032 0.000 0.680 618 R CB -1.962 28.348 30.300 0.017 0.000 1.102 618 R HN 0.199 nan 8.270 nan 0.000 0.440 619 V N 0.884 120.799 119.914 0.002 0.000 2.470 619 V HA 0.018 4.137 4.120 -0.000 0.000 0.276 619 V C 1.383 177.392 176.094 -0.141 0.000 1.040 619 V CA 0.394 62.665 62.300 -0.050 0.000 1.008 619 V CB 1.400 33.205 31.823 -0.029 0.000 0.990 619 V HN 0.349 nan 8.190 nan 0.000 0.477 620 E N 1.973 122.102 120.200 -0.118 0.000 2.526 620 E HA 0.206 4.555 4.350 -0.000 0.000 0.208 620 E C 0.018 176.534 176.600 -0.140 0.000 0.997 620 E CA 0.113 56.435 56.400 -0.129 0.000 0.961 620 E CB 1.038 30.693 29.700 -0.076 0.000 1.030 620 E HN 0.744 nan 8.360 nan 0.000 0.483 621 T N 0.020 114.488 114.554 -0.143 0.000 2.982 621 T HA 0.078 4.428 4.350 -0.000 0.000 0.321 621 T C 0.246 174.888 174.700 -0.096 0.000 1.229 621 T CA -0.659 61.379 62.100 -0.103 0.000 1.044 621 T CB 1.930 70.761 68.868 -0.062 0.000 1.184 621 T HN -0.145 nan 8.240 nan 0.000 0.477 622 E N 1.697 121.852 120.200 -0.074 0.000 2.077 622 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 622 E C 2.214 178.800 176.600 -0.023 0.000 0.989 622 E CA 1.646 58.020 56.400 -0.044 0.000 0.800 622 E CB -0.516 29.166 29.700 -0.030 0.000 0.746 622 E HN 0.853 nan 8.360 nan 0.000 0.452 623 G N 1.461 110.248 108.800 -0.023 0.000 2.459 623 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 623 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 623 G C 1.505 176.401 174.900 -0.006 0.000 1.183 623 G CA 0.989 46.082 45.100 -0.012 0.000 0.776 623 G HN 0.294 nan 8.290 nan 0.000 0.552 624 E N -0.393 119.799 120.200 -0.014 0.000 2.085 624 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 624 E C 2.384 178.989 176.600 0.009 0.000 0.994 624 E CA 0.904 57.302 56.400 -0.004 0.000 0.801 624 E CB -0.200 29.490 29.700 -0.016 0.000 0.743 624 E HN 0.329 nan 8.360 nan 0.000 0.453 625 L N 1.009 122.233 121.223 0.002 0.000 2.046 625 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 625 L C 2.241 179.133 176.870 0.036 0.000 1.077 625 L CA 2.282 57.142 54.840 0.034 0.000 0.747 625 L CB -0.742 41.340 42.059 0.039 0.000 0.896 625 L HN 0.087 nan 8.230 nan 0.000 0.432 626 S N -2.049 113.664 115.700 0.022 0.000 2.428 626 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 626 S C 1.875 176.487 174.600 0.019 0.000 1.014 626 S CA 1.082 59.294 58.200 0.020 0.000 0.957 626 S CB -0.968 62.239 63.200 0.013 0.000 0.784 626 S HN 0.255 nan 8.310 nan 0.000 0.499 627 V N 1.855 121.780 119.914 0.018 0.000 2.407 627 V HA 0.006 4.125 4.120 -0.000 0.000 0.245 627 V C 2.381 178.490 176.094 0.024 0.000 1.041 627 V CA 1.271 63.583 62.300 0.019 0.000 1.040 627 V CB -0.702 31.132 31.823 0.019 0.000 0.671 627 V HN 0.428 nan 8.190 nan 0.000 0.455 628 I N 0.096 120.685 120.570 0.032 0.000 2.127 628 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 628 I C 2.752 178.890 176.117 0.035 0.000 1.075 628 I CA 2.072 63.396 61.300 0.039 0.000 1.334 628 I CB -0.482 37.549 38.000 0.051 0.000 1.040 628 I HN 0.239 nan 8.210 nan 0.000 0.405 629 R N 1.201 121.722 120.500 0.034 0.000 2.112 629 R HA -0.308 4.032 4.340 -0.000 0.000 0.242 629 R C 2.293 178.607 176.300 0.023 0.000 1.137 629 R CA 2.534 58.652 56.100 0.029 0.000 0.944 629 R CB -0.500 29.817 30.300 0.027 0.000 0.857 629 R HN 0.498 nan 8.270 nan 0.000 0.435 630 E N 0.082 120.292 120.200 0.018 0.000 2.077 630 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 630 E C 1.841 178.444 176.600 0.005 0.000 0.989 630 E CA 1.558 57.964 56.400 0.011 0.000 0.800 630 E CB -0.081 29.624 29.700 0.009 0.000 0.746 630 E HN 0.448 nan 8.360 nan 0.000 0.452 631 M N -0.435 119.169 119.600 0.007 0.000 2.632 631 M HA 0.046 4.526 4.480 -0.000 0.000 0.256 631 M C 1.329 177.626 176.300 -0.005 0.000 1.080 631 M CA 1.246 56.545 55.300 -0.002 0.000 1.084 631 M CB 0.178 32.779 32.600 0.001 0.000 1.439 631 M HN 0.447 nan 8.290 nan 0.000 0.509 632 G N 1.253 110.059 108.800 0.010 0.000 2.131 632 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.223 632 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.223 632 G C -0.232 174.702 174.900 0.056 0.000 0.990 632 G CA -0.484 44.627 45.100 0.017 0.000 0.671 632 G HN 0.300 nan 8.290 nan 0.000 0.521 633 L N -0.714 120.548 121.223 0.064 0.000 2.452 633 L HA 0.464 4.804 4.340 -0.000 0.000 0.267 633 L C 1.676 178.637 176.870 0.151 0.000 1.188 633 L CA -0.267 54.634 54.840 0.101 0.000 0.821 633 L CB 0.103 42.209 42.059 0.078 0.000 1.102 633 L HN 0.183 nan 8.230 nan 0.000 0.470 634 Y N 1.044 121.359 120.300 0.025 0.000 2.153 634 Y HA 0.260 4.810 4.550 -0.000 0.000 0.289 634 Y C 1.108 176.990 175.900 -0.029 0.000 1.119 634 Y CA 0.765 58.869 58.100 0.007 0.000 1.116 634 Y CB -0.205 38.267 38.460 0.020 0.000 1.004 634 Y HN 0.501 nan 8.280 nan 0.000 0.501 635 G N -0.375 108.347 108.800 -0.131 0.000 2.511 635 G HA2 0.556 4.515 3.960 -0.000 0.000 0.318 635 G HA3 0.556 4.515 3.960 -0.000 0.000 0.318 635 G C -1.619 173.208 174.900 -0.121 0.000 1.210 635 G CA -0.074 44.862 45.100 -0.272 0.000 0.969 635 G HN 0.388 nan 8.290 nan 0.000 0.484 636 V N -1.706 118.123 119.914 -0.141 0.000 3.159 636 V HA 0.980 5.100 4.120 -0.000 0.000 0.308 636 V C -0.971 175.137 176.094 0.023 0.000 1.190 636 V CA -1.002 61.308 62.300 0.017 0.000 1.037 636 V CB 1.420 33.347 31.823 0.173 0.000 1.060 636 V HN 1.274 nan 8.190 nan 0.000 0.437 637 Q N 0.767 120.686 119.800 0.197 0.000 2.647 637 Q HA 0.868 5.208 4.340 -0.000 0.000 0.283 637 Q C -0.637 175.509 176.000 0.244 0.000 0.943 637 Q CA 0.198 56.147 55.803 0.244 0.000 0.813 637 Q CB 1.294 30.073 28.738 0.068 0.000 1.477 637 Q HN 2.628 nan 8.270 nan 0.000 0.393 638 G N 0.376 109.322 108.800 0.243 0.000 2.368 638 G HA2 0.059 4.019 3.960 -0.000 0.000 0.302 638 G HA3 0.059 4.019 3.960 -0.000 0.000 0.302 638 G C -0.480 174.423 174.900 0.004 0.000 1.329 638 G CA -0.208 44.934 45.100 0.070 0.000 0.935 638 G HN 0.577 nan 8.290 nan 0.000 0.590 639 Q N -0.821 118.956 119.800 -0.039 0.000 2.368 639 Q HA -0.105 4.235 4.340 -0.000 0.000 0.210 639 Q C 2.571 178.490 176.000 -0.134 0.000 0.982 639 Q CA 1.331 57.107 55.803 -0.045 0.000 0.884 639 Q CB -0.097 28.620 28.738 -0.035 0.000 0.933 639 Q HN 0.473 nan 8.270 nan 0.000 0.460 640 L N -0.536 120.493 121.223 -0.322 0.000 2.131 640 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 640 L C 0.787 177.351 176.870 -0.509 0.000 1.092 640 L CA 1.661 56.188 54.840 -0.522 0.000 0.759 640 L CB -0.026 41.512 42.059 -0.869 0.000 0.903 640 L HN 0.112 nan 8.230 nan 0.000 0.435 641 F N 0.189 120.135 119.950 -0.005 0.000 2.684 641 F HA 0.623 5.150 4.527 -0.000 0.000 0.298 641 F C 1.161 176.968 175.800 0.012 0.000 1.120 641 F CA -0.222 57.772 58.000 -0.009 0.000 1.332 641 F CB -0.617 38.365 39.000 -0.030 0.000 0.986 641 F HN 0.084 nan 8.300 nan 0.000 0.524 642 G N 0.190 109.055 108.800 0.109 0.000 2.619 642 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 642 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 642 G C -0.659 174.308 174.900 0.112 0.000 1.256 642 G CA -1.336 43.824 45.100 0.100 0.000 0.826 642 G HN -0.047 nan 8.290 nan 0.000 0.619 643 E N 0.462 120.728 120.200 0.109 0.000 2.408 643 E HA 0.351 4.701 4.350 -0.000 0.000 0.259 643 E C -1.947 174.772 176.600 0.199 0.000 1.110 643 E CA -1.183 55.298 56.400 0.135 0.000 0.929 643 E CB 0.102 29.879 29.700 0.129 0.000 0.971 643 E HN 0.320 nan 8.360 nan 0.000 0.438 644 P HA 0.071 nan 4.420 nan 0.000 0.271 644 P C -0.401 177.218 177.300 0.532 0.000 1.216 644 P CA 0.288 63.602 63.100 0.357 0.000 0.771 644 P CB 0.410 32.304 31.700 0.324 0.000 0.864 645 K N 2.353 123.012 120.400 0.432 0.000 2.509 645 K HA 0.679 4.999 4.320 -0.000 0.000 0.266 645 K C -3.288 173.202 176.600 -0.184 0.000 0.987 645 K CA -2.574 53.804 56.287 0.152 0.000 0.868 645 K CB 1.039 33.598 32.500 0.098 0.000 1.421 645 K HN 0.006 nan 8.250 nan 0.000 0.444 646 P HA -0.057 nan 4.420 nan 0.000 0.273 646 P C -0.667 176.615 177.300 -0.030 0.000 1.250 646 P CA -0.438 62.462 63.100 -0.333 0.000 0.793 646 P CB 0.335 31.811 31.700 -0.373 0.000 1.011 647 W N 1.432 122.609 121.300 -0.205 0.000 2.520 647 W HA 0.231 4.891 4.660 -0.000 0.000 0.337 647 W C -0.055 176.243 176.519 -0.369 0.000 1.406 647 W CA 0.824 57.870 57.345 -0.497 0.000 1.318 647 W CB -0.159 29.003 29.460 -0.498 0.000 1.338 647 W HN 0.426 nan 8.180 nan 0.000 0.570 648 G N 0.000 108.082 108.800 -1.197 0.000 5.446 648 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 648 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 648 G CA 0.000 44.492 45.100 -1.013 0.000 0.502 648 G HN 0.000 nan 8.290 nan 0.000 0.925