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 3mtr_1_B DATA FIRST_RESID 403 DATA SEQUENCE MYAPKLQGPV AVYTWEGNQV NITcEVFAYP SATISWFRDG QLLPSSNYSN DATA SEQUENCE IKIYNTPSAS YLEVTPDSEN DFGNYNcTAV NRIGQESLEF ILVQADTPSS DATA SEQUENCE PSIDQVEPYS STAQVQFDEP EATGGVPILK YKAEWRAVGE EVWHSKWYDA DATA SEQUENCE KEASMEGIVT IVGLKPETTY AVRLAALNGK GLGEISAASE FKTQPVQ 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 403 M HA 0.000 nan 4.480 nan 0.000 0.227 403 M C 0.000 176.409 176.300 0.181 0.000 1.140 403 M CA 0.000 55.386 55.300 0.144 0.000 0.988 403 M CB 0.000 32.620 32.600 0.033 0.000 1.302 404 Y N -0.766 119.588 120.300 0.090 0.000 2.581 404 Y HA 0.915 5.463 4.550 -0.003 0.000 0.337 404 Y C -0.552 175.373 175.900 0.043 0.000 1.108 404 Y CA -1.487 56.648 58.100 0.058 0.000 1.033 404 Y CB 0.702 39.200 38.460 0.063 0.000 1.318 404 Y HN 0.824 nan 8.280 nan 0.000 0.459 405 A N 2.058 124.974 122.820 0.159 0.000 2.466 405 A HA 0.548 4.863 4.320 -0.009 0.000 0.238 405 A C -2.634 175.057 177.584 0.178 0.000 1.074 405 A CA -1.425 50.668 52.037 0.093 0.000 0.774 405 A CB -0.572 18.471 19.000 0.071 0.000 1.015 405 A HN 0.554 nan 8.150 nan 0.000 0.498 406 P HA 0.174 nan 4.420 nan 0.000 0.268 406 P C -0.720 176.679 177.300 0.165 0.000 1.205 406 P CA 0.143 63.329 63.100 0.145 0.000 0.771 406 P CB 0.438 32.171 31.700 0.056 0.000 0.858 407 K N 2.893 123.432 120.400 0.232 0.000 2.221 407 K HA 0.556 4.871 4.320 -0.009 0.000 0.258 407 K C -0.389 176.345 176.600 0.222 0.000 0.944 407 K CA -0.558 55.837 56.287 0.179 0.000 0.823 407 K CB 1.587 34.168 32.500 0.135 0.000 1.113 407 K HN 0.446 nan 8.250 nan 0.000 0.431 408 L N 1.773 123.080 121.223 0.140 0.000 2.354 408 L HA 0.498 4.833 4.340 -0.009 0.000 0.269 408 L C -0.118 176.835 176.870 0.138 0.000 1.005 408 L CA -0.785 54.133 54.840 0.130 0.000 0.819 408 L CB 1.992 44.078 42.059 0.045 0.000 1.311 408 L HN 0.389 nan 8.230 nan 0.000 0.423 409 Q N 0.588 120.494 119.800 0.176 0.000 2.418 409 Q HA 0.775 5.110 4.340 -0.009 0.000 0.282 409 Q C -0.916 175.212 176.000 0.213 0.000 1.044 409 Q CA -0.869 55.039 55.803 0.175 0.000 0.813 409 Q CB 3.427 32.312 28.738 0.245 0.000 1.428 409 Q HN 0.851 nan 8.270 nan 0.000 0.402 410 G N 1.579 110.510 108.800 0.219 0.000 2.340 410 G HA2 0.305 4.260 3.960 -0.009 0.000 0.298 410 G HA3 0.305 4.260 3.960 -0.009 0.000 0.298 410 G C -3.104 171.986 174.900 0.317 0.000 1.498 410 G CA -0.803 44.496 45.100 0.332 0.000 0.847 410 G HN 0.382 nan 8.290 nan 0.000 0.594 411 P HA 0.320 nan 4.420 nan 0.000 0.275 411 P C 1.111 178.605 177.300 0.322 0.000 1.227 411 P CA -0.320 62.935 63.100 0.258 0.000 0.781 411 P CB 1.662 33.500 31.700 0.229 0.000 0.906 412 V N 1.520 121.542 119.914 0.179 0.000 2.379 412 V HA -0.069 4.046 4.120 -0.009 0.000 0.245 412 V C 1.326 177.528 176.094 0.179 0.000 1.044 412 V CA 2.027 64.395 62.300 0.112 0.000 1.036 412 V CB -1.058 30.785 31.823 0.033 0.000 0.664 412 V HN 0.743 nan 8.190 nan 0.000 0.453 413 A N -0.089 122.800 122.820 0.116 0.000 2.304 413 A HA 0.694 5.009 4.320 -0.009 0.000 0.323 413 A C -0.867 176.639 177.584 -0.130 0.000 1.195 413 A CA -0.298 51.702 52.037 -0.061 0.000 0.826 413 A CB 1.454 20.367 19.000 -0.144 0.000 1.184 413 A HN 0.074 nan 8.150 nan 0.000 0.496 414 V N 2.542 122.305 119.914 -0.253 0.000 2.709 414 V HA 0.471 4.586 4.120 -0.009 0.000 0.308 414 V C -1.391 174.542 176.094 -0.267 0.000 1.062 414 V CA -0.406 61.814 62.300 -0.134 0.000 0.901 414 V CB 1.620 33.417 31.823 -0.044 0.000 1.003 414 V HN 0.824 nan 8.190 nan 0.000 0.425 415 Y N 2.005 122.371 120.300 0.110 0.000 2.429 415 Y HA 0.799 5.345 4.550 -0.008 0.000 0.342 415 Y C 0.428 176.419 175.900 0.151 0.000 1.004 415 Y CA -0.449 57.740 58.100 0.147 0.000 1.075 415 Y CB 2.448 40.993 38.460 0.142 0.000 1.214 415 Y HN 0.657 nan 8.280 nan 0.000 0.455 416 T N 1.684 116.457 114.554 0.365 0.000 2.677 416 T HA 0.490 4.835 4.350 -0.009 0.000 0.305 416 T C -2.213 172.760 174.700 0.456 0.000 1.569 416 T CA -0.819 61.440 62.100 0.264 0.000 0.984 416 T CB 0.545 69.386 68.868 -0.044 0.000 1.629 416 T HN 0.691 nan 8.240 nan 0.000 0.494 417 W N 0.577 122.017 121.300 0.233 0.000 2.820 417 W HA 0.841 5.496 4.660 -0.008 0.000 0.350 417 W C -0.528 176.154 176.519 0.272 0.000 1.116 417 W CA -1.052 56.436 57.345 0.238 0.000 1.146 417 W CB 0.256 29.783 29.460 0.112 0.000 1.433 417 W HN 0.658 nan 8.180 nan 0.000 0.561 418 E N 0.765 121.243 120.200 0.462 0.000 2.529 418 E HA 0.274 4.619 4.350 -0.009 0.000 0.259 418 E C 1.126 177.783 176.600 0.096 0.000 0.966 418 E CA 1.981 58.534 56.400 0.255 0.000 0.937 418 E CB 0.333 30.197 29.700 0.274 0.000 0.923 418 E HN 0.957 nan 8.360 nan 0.000 0.468 419 G N 3.526 112.307 108.800 -0.032 0.000 2.179 419 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.260 419 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.260 419 G C 0.074 174.855 174.900 -0.199 0.000 0.977 419 G CA 0.165 45.225 45.100 -0.067 0.000 0.641 419 G HN 0.617 nan 8.290 nan 0.000 0.533 420 N N 0.488 118.931 118.700 -0.428 0.000 2.444 420 N HA 0.363 5.098 4.740 -0.009 0.000 0.262 420 N C -0.000 175.225 175.510 -0.474 0.000 0.974 420 N CA -0.292 52.371 53.050 -0.645 0.000 0.933 420 N CB 0.829 38.342 38.487 -1.622 0.000 1.137 420 N HN 0.436 nan 8.380 nan 0.000 0.498 421 Q N 2.361 121.962 119.800 -0.332 0.000 2.330 421 Q HA 0.197 4.532 4.340 -0.009 0.000 0.279 421 Q C -1.080 174.758 176.000 -0.271 0.000 1.024 421 Q CA 0.173 55.817 55.803 -0.265 0.000 0.900 421 Q CB 0.974 29.593 28.738 -0.199 0.000 1.221 421 Q HN 0.417 nan 8.270 nan 0.000 0.396 422 V N 4.011 123.777 119.914 -0.247 0.000 3.007 422 V HA 0.464 4.579 4.120 -0.009 0.000 0.311 422 V C -1.541 174.426 176.094 -0.212 0.000 1.120 422 V CA -0.922 61.259 62.300 -0.199 0.000 0.980 422 V CB 2.667 34.395 31.823 -0.159 0.000 1.033 422 V HN 0.920 nan 8.190 nan 0.000 0.429 423 N N 4.503 123.104 118.700 -0.165 0.000 2.421 423 N HA 0.556 5.291 4.740 -0.009 0.000 0.285 423 N C -0.785 174.634 175.510 -0.152 0.000 1.027 423 N CA -0.221 52.732 53.050 -0.161 0.000 0.918 423 N CB 1.905 40.334 38.487 -0.096 0.000 1.152 423 N HN 0.578 nan 8.380 nan 0.000 0.485 424 I N 1.233 121.625 120.570 -0.296 0.000 2.331 424 I HA 0.182 4.347 4.170 -0.009 0.000 0.292 424 I C 0.242 176.215 176.117 -0.239 0.000 0.998 424 I CA -0.321 60.758 61.300 -0.368 0.000 1.267 424 I CB 1.037 38.651 38.000 -0.643 0.000 1.386 424 I HN 0.194 nan 8.210 nan 0.000 0.476 425 T N 5.121 119.587 114.554 -0.147 0.000 2.795 425 T HA 0.224 4.569 4.350 -0.009 0.000 0.282 425 T C -0.638 174.017 174.700 -0.074 0.000 0.980 425 T CA -0.331 61.732 62.100 -0.062 0.000 1.012 425 T CB 1.067 70.002 68.868 0.113 0.000 0.936 425 T HN 0.652 nan 8.240 nan 0.000 0.457 426 c N 5.140 123.700 118.600 -0.066 0.000 2.386 426 c HA 0.423 4.988 4.570 -0.009 0.000 0.318 426 c C 0.038 174.080 174.090 -0.079 0.000 1.128 426 c CA -0.706 55.651 56.329 0.045 0.000 1.438 426 c CB -0.951 41.490 42.510 -0.115 0.000 1.987 426 c HN 0.929 nan 8.230 nan 0.000 0.426 427 E N 2.818 123.011 120.200 -0.011 0.000 2.283 427 E HA 0.491 4.836 4.350 -0.009 0.000 0.278 427 E C -0.694 175.856 176.600 -0.083 0.000 1.027 427 E CA -0.232 56.114 56.400 -0.090 0.000 0.843 427 E CB 2.022 31.716 29.700 -0.009 0.000 1.062 427 E HN 0.523 nan 8.360 nan 0.000 0.401 428 V N 4.315 124.083 119.914 -0.244 0.000 2.709 428 V HA 0.526 4.641 4.120 -0.009 0.000 0.308 428 V C -1.837 174.056 176.094 -0.335 0.000 1.062 428 V CA -0.604 61.612 62.300 -0.139 0.000 0.901 428 V CB 1.011 32.777 31.823 -0.095 0.000 1.003 428 V HN 0.563 nan 8.190 nan 0.000 0.425 429 F N 5.368 125.375 119.950 0.095 0.000 2.499 429 F HA 0.899 5.420 4.527 -0.010 0.000 0.333 429 F C 0.282 176.250 175.800 0.280 0.000 1.138 429 F CA 0.006 58.111 58.000 0.176 0.000 0.945 429 F CB 2.122 41.214 39.000 0.154 0.000 1.181 429 F HN 0.807 nan 8.300 nan 0.000 0.435 430 A N 3.179 126.208 122.820 0.348 0.000 2.577 430 A HA 0.709 5.024 4.320 -0.009 0.000 0.297 430 A C -2.534 174.987 177.584 -0.105 0.000 1.060 430 A CA -0.631 51.454 52.037 0.081 0.000 0.697 430 A CB 1.263 20.265 19.000 0.003 0.000 1.281 430 A HN 0.634 nan 8.150 nan 0.000 0.402 431 Y N 2.353 122.191 120.300 -0.769 0.000 2.361 431 Y HA 0.587 5.135 4.550 -0.004 0.000 0.328 431 Y C -2.907 172.728 175.900 -0.441 0.000 1.044 431 Y CA -1.902 55.906 58.100 -0.488 0.000 1.085 431 Y CB 2.406 40.668 38.460 -0.329 0.000 1.194 431 Y HN 0.544 nan 8.280 nan 0.000 0.438 432 P HA 0.012 nan 4.420 nan 0.000 0.270 432 P C -0.519 176.559 177.300 -0.369 0.000 1.227 432 P CA 0.017 62.597 63.100 -0.868 0.000 0.788 432 P CB 0.645 31.999 31.700 -0.576 0.000 0.926 433 S N 0.462 116.036 115.700 -0.210 0.000 2.573 433 S HA 0.281 4.746 4.470 -0.009 0.000 0.297 433 S C 0.084 174.624 174.600 -0.101 0.000 1.280 433 S CA -0.207 57.940 58.200 -0.089 0.000 1.061 433 S CB -0.632 62.542 63.200 -0.044 0.000 0.812 433 S HN 0.479 nan 8.310 nan 0.000 0.500 434 A N 4.275 127.052 122.820 -0.072 0.000 2.256 434 A HA 0.693 5.008 4.320 -0.009 0.000 0.318 434 A C 0.129 177.679 177.584 -0.057 0.000 1.103 434 A CA -0.623 51.374 52.037 -0.066 0.000 0.860 434 A CB 0.842 19.811 19.000 -0.052 0.000 1.182 434 A HN 0.761 nan 8.150 nan 0.000 0.501 435 T N 1.386 115.908 114.554 -0.053 0.000 2.771 435 T HA 0.496 4.841 4.350 -0.009 0.000 0.281 435 T C -0.231 174.430 174.700 -0.064 0.000 0.982 435 T CA 0.105 62.176 62.100 -0.048 0.000 0.978 435 T CB 0.341 69.187 68.868 -0.037 0.000 0.930 435 T HN 0.403 nan 8.240 nan 0.000 0.447 436 I N 2.772 123.293 120.570 -0.082 0.000 2.365 436 I HA 0.329 4.493 4.170 -0.009 0.000 0.291 436 I C 0.385 176.412 176.117 -0.150 0.000 1.004 436 I CA -0.262 60.944 61.300 -0.157 0.000 1.311 436 I CB 1.311 39.176 38.000 -0.224 0.000 1.401 436 I HN 0.526 nan 8.210 nan 0.000 0.491 437 S N 4.559 120.148 115.700 -0.185 0.000 2.532 437 S HA 0.534 4.999 4.470 -0.009 0.000 0.301 437 S C -1.292 173.136 174.600 -0.285 0.000 1.083 437 S CA -0.620 57.474 58.200 -0.177 0.000 1.025 437 S CB 1.333 64.473 63.200 -0.100 0.000 1.056 437 S HN 0.390 nan 8.310 nan 0.000 0.494 438 W N 1.430 122.550 121.300 -0.301 0.000 2.689 438 W HA 0.714 5.370 4.660 -0.007 0.000 0.340 438 W C -1.060 175.157 176.519 -0.503 0.000 1.060 438 W CA -0.566 56.664 57.345 -0.192 0.000 1.218 438 W CB 1.016 30.405 29.460 -0.120 0.000 1.410 438 W HN 0.490 nan 8.180 nan 0.000 0.528 439 F N 1.786 121.901 119.950 0.276 0.000 2.576 439 F HA 0.603 5.124 4.527 -0.010 0.000 0.313 439 F C -0.126 175.685 175.800 0.019 0.000 1.078 439 F CA -1.231 56.822 58.000 0.087 0.000 0.921 439 F CB 2.178 41.201 39.000 0.038 0.000 1.232 439 F HN 0.028 nan 8.300 nan 0.000 0.459 440 R N 1.555 122.050 120.500 -0.009 0.000 2.533 440 R HA 0.363 4.698 4.340 -0.009 0.000 0.288 440 R C -1.374 174.825 176.300 -0.168 0.000 1.039 440 R CA -0.728 55.195 56.100 -0.295 0.000 0.909 440 R CB 0.688 30.624 30.300 -0.606 0.000 1.195 440 R HN 0.624 nan 8.270 nan 0.000 0.438 441 D N 4.022 124.350 120.400 -0.121 0.000 2.755 441 D HA -0.202 4.433 4.640 -0.009 0.000 0.227 441 D C 0.742 177.065 176.300 0.037 0.000 1.211 441 D CA 2.167 56.154 54.000 -0.022 0.000 0.663 441 D CB -0.953 39.857 40.800 0.017 0.000 0.983 441 D HN 1.063 nan 8.370 nan 0.000 0.407 442 G N -0.196 108.638 108.800 0.058 0.000 2.189 442 G HA2 -0.393 3.562 3.960 -0.009 0.000 0.267 442 G HA3 -0.393 3.562 3.960 -0.009 0.000 0.267 442 G C 0.295 175.311 174.900 0.194 0.000 0.975 442 G CA 0.871 46.029 45.100 0.096 0.000 0.644 442 G HN 0.650 nan 8.290 nan 0.000 0.537 443 Q N 0.300 120.195 119.800 0.158 0.000 2.296 443 Q HA 0.655 4.990 4.340 -0.009 0.000 0.257 443 Q C 0.209 176.250 176.000 0.069 0.000 0.942 443 Q CA -0.903 54.977 55.803 0.127 0.000 0.939 443 Q CB 1.037 29.851 28.738 0.126 0.000 1.198 443 Q HN 0.623 nan 8.270 nan 0.000 0.429 444 L N 5.321 126.565 121.223 0.035 0.000 2.462 444 L HA 0.309 4.644 4.340 -0.009 0.000 0.272 444 L C -1.342 175.387 176.870 -0.235 0.000 1.166 444 L CA 0.526 55.168 54.840 -0.331 0.000 0.880 444 L CB 0.166 42.117 42.059 -0.181 0.000 1.142 444 L HN 0.779 nan 8.230 nan 0.000 0.473 445 L N 6.982 128.024 121.223 -0.303 0.000 2.360 445 L HA 0.592 4.926 4.340 -0.009 0.000 0.271 445 L C -1.817 174.994 176.870 -0.098 0.000 1.057 445 L CA -1.908 52.838 54.840 -0.155 0.000 0.803 445 L CB 1.020 42.993 42.059 -0.144 0.000 1.207 445 L HN 0.601 nan 8.230 nan 0.000 0.445 446 P HA 0.125 nan 4.420 nan 0.000 0.274 446 P C -0.996 176.308 177.300 0.007 0.000 1.231 446 P CA -0.298 62.787 63.100 -0.025 0.000 0.790 446 P CB 1.694 33.384 31.700 -0.017 0.000 0.951 447 S N -0.159 115.580 115.700 0.066 0.000 2.540 447 S HA 0.299 4.764 4.470 -0.009 0.000 0.275 447 S C 1.193 175.858 174.600 0.108 0.000 1.123 447 S CA -0.218 58.049 58.200 0.113 0.000 0.907 447 S CB 0.937 64.274 63.200 0.228 0.000 1.081 447 S HN 0.434 nan 8.310 nan 0.000 0.476 448 S N 3.569 119.304 115.700 0.059 0.000 2.440 448 S HA -0.117 4.348 4.470 -0.009 0.000 0.238 448 S C 1.237 175.837 174.600 -0.001 0.000 1.010 448 S CA 1.015 59.229 58.200 0.023 0.000 0.972 448 S CB -0.529 62.675 63.200 0.007 0.000 0.774 448 S HN 0.741 nan 8.310 nan 0.000 0.501 449 N N 0.758 119.469 118.700 0.018 0.000 2.453 449 N HA 0.002 4.737 4.740 -0.009 0.000 0.183 449 N C -0.600 174.655 175.510 -0.425 0.000 1.041 449 N CA 0.834 53.789 53.050 -0.159 0.000 0.900 449 N CB -0.208 38.214 38.487 -0.109 0.000 0.961 449 N HN 0.601 nan 8.380 nan 0.000 0.443 450 Y N -0.337 119.951 120.300 -0.020 0.000 2.511 450 Y HA 0.177 4.722 4.550 -0.008 0.000 0.356 450 Y C 1.108 176.984 175.900 -0.039 0.000 1.002 450 Y CA -0.789 57.296 58.100 -0.026 0.000 1.127 450 Y CB 0.307 38.758 38.460 -0.016 0.000 1.137 450 Y HN -0.031 nan 8.280 nan 0.000 0.652 451 S N -0.929 114.787 115.700 0.026 0.000 2.500 451 S HA -0.178 4.287 4.470 -0.009 0.000 0.239 451 S C 1.284 175.879 174.600 -0.009 0.000 0.989 451 S CA 1.283 59.484 58.200 0.002 0.000 0.951 451 S CB -0.223 62.963 63.200 -0.022 0.000 0.759 451 S HN 0.694 nan 8.310 nan 0.000 0.523 452 N N 1.301 120.003 118.700 0.003 0.000 2.314 452 N HA 0.186 4.921 4.740 -0.009 0.000 0.200 452 N C -0.134 175.347 175.510 -0.048 0.000 1.135 452 N CA -0.133 52.899 53.050 -0.029 0.000 0.835 452 N CB -0.183 38.284 38.487 -0.033 0.000 0.989 452 N HN 0.492 nan 8.380 nan 0.000 0.478 453 I N 0.233 120.787 120.570 -0.027 0.000 2.499 453 I HA 0.326 4.491 4.170 -0.009 0.000 0.288 453 I C -0.554 175.500 176.117 -0.104 0.000 1.048 453 I CA -0.707 60.539 61.300 -0.090 0.000 1.062 453 I CB 1.985 39.948 38.000 -0.062 0.000 1.238 453 I HN -0.219 nan 8.210 nan 0.000 0.426 454 K N 6.376 126.683 120.400 -0.155 0.000 2.375 454 K HA 0.693 5.008 4.320 -0.009 0.000 0.249 454 K C -1.169 175.322 176.600 -0.182 0.000 0.942 454 K CA -0.722 55.486 56.287 -0.131 0.000 0.806 454 K CB 3.055 35.491 32.500 -0.106 0.000 1.227 454 K HN 0.436 nan 8.250 nan 0.000 0.430 455 I N 2.026 122.516 120.570 -0.133 0.000 2.377 455 I HA 0.294 4.459 4.170 -0.009 0.000 0.293 455 I C -0.405 175.690 176.117 -0.037 0.000 0.987 455 I CA -0.624 60.601 61.300 -0.125 0.000 1.185 455 I CB 0.968 38.941 38.000 -0.045 0.000 1.341 455 I HN 0.665 nan 8.210 nan 0.000 0.455 456 Y N 3.649 123.954 120.300 0.008 0.000 2.388 456 Y HA 0.568 5.112 4.550 -0.009 0.000 0.328 456 Y C -0.659 175.337 175.900 0.160 0.000 0.963 456 Y CA -1.343 56.799 58.100 0.069 0.000 1.240 456 Y CB 0.334 38.825 38.460 0.052 0.000 1.118 456 Y HN 0.714 nan 8.280 nan 0.000 0.484 457 N N 2.381 121.148 118.700 0.112 0.000 2.456 457 N HA 0.588 5.323 4.740 -0.009 0.000 0.288 457 N C 0.110 175.684 175.510 0.106 0.000 1.059 457 N CA -0.070 53.043 53.050 0.105 0.000 0.946 457 N CB 1.971 40.496 38.487 0.063 0.000 1.150 457 N HN 0.859 nan 8.380 nan 0.000 0.479 458 T N -1.933 112.684 114.554 0.105 0.000 2.916 458 T HA 0.432 4.776 4.350 -0.009 0.000 0.292 458 T C -2.099 172.619 174.700 0.030 0.000 1.064 458 T CA -1.866 60.287 62.100 0.088 0.000 1.011 458 T CB 1.703 70.668 68.868 0.162 0.000 1.152 458 T HN 0.097 nan 8.240 nan 0.000 0.510 459 P HA -0.039 nan 4.420 nan 0.000 0.219 459 P C 1.366 178.639 177.300 -0.044 0.000 1.146 459 P CA 1.134 64.230 63.100 -0.006 0.000 0.808 459 P CB 0.046 31.749 31.700 0.004 0.000 0.779 460 S N -2.761 112.906 115.700 -0.056 0.000 2.523 460 S HA 0.560 5.024 4.470 -0.009 0.000 0.217 460 S C 0.643 175.132 174.600 -0.186 0.000 0.996 460 S CA 0.091 58.208 58.200 -0.138 0.000 0.921 460 S CB 0.141 63.273 63.200 -0.113 0.000 0.829 460 S HN 0.136 nan 8.310 nan 0.000 0.495 461 A N 0.584 123.312 122.820 -0.154 0.000 2.594 461 A HA 0.723 5.038 4.320 -0.009 0.000 0.296 461 A C -0.737 176.647 177.584 -0.333 0.000 1.061 461 A CA -0.453 51.407 52.037 -0.294 0.000 0.689 461 A CB 1.249 20.001 19.000 -0.413 0.000 1.280 461 A HN 0.244 nan 8.150 nan 0.000 0.406 462 S N 0.230 115.740 115.700 -0.315 0.000 2.509 462 S HA 0.797 5.262 4.470 -0.009 0.000 0.297 462 S C -1.466 173.007 174.600 -0.211 0.000 1.118 462 S CA -0.221 57.922 58.200 -0.095 0.000 1.074 462 S CB 0.385 63.695 63.200 0.183 0.000 1.038 462 S HN 0.501 nan 8.310 nan 0.000 0.498 463 Y N 2.935 123.311 120.300 0.126 0.000 2.376 463 Y HA 0.557 5.102 4.550 -0.008 0.000 0.340 463 Y C -0.355 175.338 175.900 -0.345 0.000 0.965 463 Y CA -0.924 57.137 58.100 -0.065 0.000 1.078 463 Y CB 1.431 39.834 38.460 -0.096 0.000 1.193 463 Y HN 0.505 nan 8.280 nan 0.000 0.452 464 L N 4.242 125.078 121.223 -0.644 0.000 2.262 464 L HA 0.406 4.741 4.340 -0.009 0.000 0.288 464 L C -0.468 176.051 176.870 -0.585 0.000 1.035 464 L CA -0.409 53.839 54.840 -0.987 0.000 0.820 464 L CB 0.633 41.580 42.059 -1.853 0.000 1.204 464 L HN 0.583 nan 8.230 nan 0.000 0.424 465 E N 4.771 124.728 120.200 -0.404 0.000 2.044 465 E HA 0.343 4.688 4.350 -0.009 0.000 0.282 465 E C -1.040 175.370 176.600 -0.316 0.000 1.031 465 E CA -0.424 55.797 56.400 -0.299 0.000 0.824 465 E CB 1.377 30.951 29.700 -0.209 0.000 1.076 465 E HN 0.351 nan 8.360 nan 0.000 0.395 466 V N 3.143 122.848 119.914 -0.348 0.000 2.459 466 V HA 0.271 4.386 4.120 -0.009 0.000 0.295 466 V C 0.059 175.988 176.094 -0.273 0.000 1.029 466 V CA -0.702 61.400 62.300 -0.330 0.000 0.874 466 V CB 1.967 33.502 31.823 -0.480 0.000 0.985 466 V HN 0.611 nan 8.190 nan 0.000 0.438 467 T N 6.584 121.008 114.554 -0.216 0.000 2.963 467 T HA 0.362 4.707 4.350 -0.009 0.000 0.343 467 T C -2.698 171.889 174.700 -0.189 0.000 1.146 467 T CA -1.240 60.739 62.100 -0.202 0.000 1.016 467 T CB 1.228 70.003 68.868 -0.154 0.000 1.046 467 T HN 0.393 nan 8.240 nan 0.000 0.496 468 P HA 0.317 nan 4.420 nan 0.000 0.267 468 P C 0.575 177.788 177.300 -0.144 0.000 1.209 468 P CA 0.209 63.117 63.100 -0.320 0.000 0.763 468 P CB 0.402 31.711 31.700 -0.650 0.000 0.816 469 D N 0.551 120.896 120.400 -0.091 0.000 2.398 469 D HA 0.270 4.905 4.640 -0.009 0.000 0.210 469 D C 0.506 176.819 176.300 0.022 0.000 1.094 469 D CA 0.228 54.213 54.000 -0.024 0.000 0.839 469 D CB 0.551 41.332 40.800 -0.032 0.000 0.963 469 D HN 0.399 nan 8.370 nan 0.000 0.506 470 S N -2.887 112.836 115.700 0.037 0.000 2.611 470 S HA 0.434 4.899 4.470 -0.009 0.000 0.270 470 S C 1.166 175.894 174.600 0.214 0.000 1.131 470 S CA 0.944 59.209 58.200 0.109 0.000 0.826 470 S CB 0.885 64.123 63.200 0.064 0.000 1.095 470 S HN 0.453 nan 8.310 nan 0.000 0.461 471 E N 1.035 121.397 120.200 0.271 0.000 2.130 471 E HA -0.203 4.142 4.350 -0.009 0.000 0.196 471 E C 1.914 178.707 176.600 0.322 0.000 0.998 471 E CA 2.684 59.306 56.400 0.369 0.000 0.806 471 E CB -2.161 27.659 29.700 0.201 0.000 0.738 471 E HN 1.052 nan 8.360 nan 0.000 0.459 472 N N 1.296 120.098 118.700 0.171 0.000 2.519 472 N HA -0.138 4.597 4.740 -0.009 0.000 0.186 472 N C 1.644 177.209 175.510 0.092 0.000 1.062 472 N CA 1.438 54.557 53.050 0.116 0.000 0.910 472 N CB -0.455 38.073 38.487 0.068 0.000 0.958 472 N HN 0.506 nan 8.380 nan 0.000 0.445 473 D N -1.363 119.059 120.400 0.035 0.000 2.350 473 D HA 0.192 4.827 4.640 -0.009 0.000 0.213 473 D C -0.465 175.766 176.300 -0.115 0.000 1.031 473 D CA -0.064 53.898 54.000 -0.063 0.000 0.861 473 D CB -0.093 40.589 40.800 -0.197 0.000 0.926 473 D HN 0.533 nan 8.370 nan 0.000 0.520 474 F N 0.443 120.489 119.950 0.160 0.000 2.380 474 F HA 0.545 5.067 4.527 -0.008 0.000 0.321 474 F C 1.633 177.526 175.800 0.156 0.000 1.103 474 F CA 0.234 58.339 58.000 0.175 0.000 1.067 474 F CB 1.173 40.242 39.000 0.116 0.000 1.265 474 F HN 0.042 nan 8.300 nan 0.000 0.517 475 G N 1.081 110.105 108.800 0.373 0.000 2.337 475 G HA2 -0.141 3.814 3.960 -0.009 0.000 0.197 475 G HA3 -0.141 3.814 3.960 -0.009 0.000 0.197 475 G C -1.420 173.622 174.900 0.237 0.000 1.238 475 G CA -1.149 44.085 45.100 0.224 0.000 1.119 475 G HN 0.544 nan 8.290 nan 0.000 0.514 476 N N 0.433 119.197 118.700 0.107 0.000 2.514 476 N HA 0.606 5.340 4.740 -0.009 0.000 0.277 476 N C -1.070 174.459 175.510 0.032 0.000 1.126 476 N CA 0.364 53.496 53.050 0.137 0.000 0.978 476 N CB 0.746 39.276 38.487 0.071 0.000 1.106 476 N HN 0.452 nan 8.380 nan 0.000 0.461 477 Y N 0.149 120.577 120.300 0.213 0.000 2.462 477 Y HA 0.328 4.873 4.550 -0.009 0.000 0.346 477 Y C 0.201 176.355 175.900 0.423 0.000 0.976 477 Y CA -1.100 57.171 58.100 0.285 0.000 1.044 477 Y CB 1.901 40.514 38.460 0.255 0.000 1.230 477 Y HN 0.400 nan 8.280 nan 0.000 0.455 478 N N 1.507 120.538 118.700 0.551 0.000 2.314 478 N HA 0.332 5.067 4.740 -0.009 0.000 0.294 478 N C -1.729 174.006 175.510 0.376 0.000 1.029 478 N CA -0.505 52.776 53.050 0.386 0.000 0.845 478 N CB 1.570 40.188 38.487 0.220 0.000 1.321 478 N HN 0.736 nan 8.380 nan 0.000 0.481 479 c N 3.536 122.207 118.600 0.119 0.000 2.319 479 c HA 0.850 5.415 4.570 -0.009 0.000 0.335 479 c C 0.190 174.185 174.090 -0.159 0.000 1.274 479 c CA -0.141 55.948 56.329 -0.401 0.000 1.806 479 c CB -0.795 41.446 42.510 -0.449 0.000 2.329 479 c HN 0.787 nan 8.230 nan 0.000 0.524 480 T N 3.086 117.559 114.554 -0.135 0.000 2.907 480 T HA 0.845 5.190 4.350 -0.009 0.000 0.292 480 T C -0.631 174.016 174.700 -0.088 0.000 1.043 480 T CA -0.460 61.614 62.100 -0.044 0.000 1.003 480 T CB 1.758 70.674 68.868 0.080 0.000 1.084 480 T HN 1.513 nan 8.240 nan 0.000 0.483 481 A N 1.605 124.389 122.820 -0.059 0.000 2.422 481 A HA 0.788 5.103 4.320 -0.009 0.000 0.302 481 A C -1.061 176.505 177.584 -0.032 0.000 1.041 481 A CA -0.779 51.224 52.037 -0.058 0.000 0.708 481 A CB 1.816 20.782 19.000 -0.057 0.000 1.257 481 A HN 0.953 nan 8.150 nan 0.000 0.414 482 V N 3.236 123.130 119.914 -0.033 0.000 2.709 482 V HA 0.592 4.707 4.120 -0.009 0.000 0.308 482 V C -0.613 175.454 176.094 -0.046 0.000 1.062 482 V CA -0.661 61.621 62.300 -0.030 0.000 0.901 482 V CB 1.910 33.722 31.823 -0.018 0.000 1.003 482 V HN 1.156 nan 8.190 nan 0.000 0.425 483 N N 3.238 121.904 118.700 -0.056 0.000 3.229 483 N HA 0.376 5.111 4.740 -0.009 0.000 0.315 483 N C 0.720 176.182 175.510 -0.080 0.000 1.520 483 N CA -1.012 51.987 53.050 -0.084 0.000 0.769 483 N CB 1.003 39.414 38.487 -0.125 0.000 1.766 483 N HN 0.306 nan 8.380 nan 0.000 0.618 484 R N -0.962 119.475 120.500 -0.105 0.000 2.170 484 R HA 0.044 4.379 4.340 -0.009 0.000 0.242 484 R C 0.999 177.258 176.300 -0.068 0.000 1.145 484 R CA 1.455 57.502 56.100 -0.088 0.000 0.984 484 R CB -0.205 30.025 30.300 -0.115 0.000 0.869 484 R HN 0.593 nan 8.270 nan 0.000 0.455 485 I N -1.714 118.813 120.570 -0.072 0.000 3.081 485 I HA 0.268 4.433 4.170 -0.009 0.000 0.274 485 I C 1.304 177.408 176.117 -0.022 0.000 1.178 485 I CA 1.003 62.278 61.300 -0.043 0.000 1.460 485 I CB -0.164 37.813 38.000 -0.039 0.000 1.137 485 I HN 0.324 nan 8.210 nan 0.000 0.443 486 G N 0.398 109.184 108.800 -0.024 0.000 2.364 486 G HA2 0.452 4.407 3.960 -0.009 0.000 0.286 486 G HA3 0.452 4.407 3.960 -0.009 0.000 0.286 486 G C -1.594 173.299 174.900 -0.013 0.000 1.241 486 G CA -0.513 44.580 45.100 -0.012 0.000 0.887 486 G HN 0.117 nan 8.290 nan 0.000 0.484 487 Q N -0.729 119.067 119.800 -0.008 0.000 2.379 487 Q HA 0.633 4.968 4.340 -0.009 0.000 0.278 487 Q C -1.570 174.424 176.000 -0.010 0.000 1.068 487 Q CA -0.811 54.985 55.803 -0.012 0.000 0.816 487 Q CB 3.026 31.754 28.738 -0.018 0.000 1.387 487 Q HN 0.518 nan 8.270 nan 0.000 0.413 488 E N 0.183 120.374 120.200 -0.013 0.000 2.408 488 E HA 0.671 5.016 4.350 -0.009 0.000 0.275 488 E C -1.708 174.871 176.600 -0.035 0.000 0.935 488 E CA -0.512 55.878 56.400 -0.017 0.000 0.775 488 E CB 2.428 32.130 29.700 0.004 0.000 1.277 488 E HN 0.485 nan 8.360 nan 0.000 0.455 489 S N 1.354 117.026 115.700 -0.047 0.000 2.549 489 S HA 0.727 5.192 4.470 -0.009 0.000 0.280 489 S C -1.735 172.815 174.600 -0.084 0.000 1.109 489 S CA -0.661 57.501 58.200 -0.063 0.000 0.905 489 S CB 1.288 64.445 63.200 -0.071 0.000 1.081 489 S HN 0.473 nan 8.310 nan 0.000 0.477 490 L N 2.212 123.370 121.223 -0.108 0.000 2.436 490 L HA 0.628 4.963 4.340 -0.009 0.000 0.268 490 L C -0.669 176.021 176.870 -0.301 0.000 0.974 490 L CA -0.310 54.394 54.840 -0.227 0.000 0.826 490 L CB 1.822 43.718 42.059 -0.271 0.000 1.291 490 L HN 0.767 nan 8.230 nan 0.000 0.406 491 E N 2.921 122.926 120.200 -0.326 0.000 2.231 491 E HA 0.587 4.932 4.350 -0.009 0.000 0.277 491 E C -1.544 174.810 176.600 -0.409 0.000 0.999 491 E CA -0.341 55.938 56.400 -0.202 0.000 0.827 491 E CB 0.930 30.587 29.700 -0.072 0.000 1.101 491 E HN 0.477 nan 8.360 nan 0.000 0.393 492 F N 2.911 122.957 119.950 0.160 0.000 2.561 492 F HA 0.511 5.032 4.527 -0.010 0.000 0.321 492 F C -0.173 175.723 175.800 0.160 0.000 1.065 492 F CA -0.868 57.227 58.000 0.158 0.000 0.934 492 F CB 1.274 40.401 39.000 0.212 0.000 1.215 492 F HN 0.283 nan 8.300 nan 0.000 0.471 493 I N 3.306 124.042 120.570 0.277 0.000 2.389 493 I HA 0.279 4.444 4.170 -0.009 0.000 0.288 493 I C -1.136 175.075 176.117 0.157 0.000 0.999 493 I CA -0.838 60.582 61.300 0.200 0.000 1.129 493 I CB 1.722 39.782 38.000 0.100 0.000 1.288 493 I HN 0.306 nan 8.210 nan 0.000 0.444 494 L N 8.815 130.178 121.223 0.233 0.000 2.283 494 L HA 0.394 4.729 4.340 -0.009 0.000 0.287 494 L C -0.423 176.613 176.870 0.277 0.000 1.073 494 L CA -0.001 54.939 54.840 0.168 0.000 0.822 494 L CB 0.870 43.003 42.059 0.123 0.000 1.186 494 L HN 0.306 nan 8.230 nan 0.000 0.436 495 V N 5.169 125.134 119.914 0.085 0.000 2.481 495 V HA 0.284 4.399 4.120 -0.009 0.000 0.286 495 V C 0.217 176.348 176.094 0.062 0.000 1.042 495 V CA -0.628 61.693 62.300 0.034 0.000 0.928 495 V CB 1.397 33.109 31.823 -0.186 0.000 0.986 495 V HN 0.784 nan 8.190 nan 0.000 0.462 496 Q N 3.309 122.894 119.800 -0.359 0.000 2.296 496 Q HA 0.496 4.831 4.340 -0.009 0.000 0.263 496 Q C 0.282 176.200 176.000 -0.137 0.000 1.026 496 Q CA -0.415 54.929 55.803 -0.766 0.000 0.912 496 Q CB 0.920 28.841 28.738 -1.361 0.000 1.198 496 Q HN 0.947 nan 8.270 nan 0.000 0.407 497 A N 4.114 126.998 122.820 0.106 0.000 2.507 497 A HA 0.039 4.354 4.320 -0.009 0.000 0.235 497 A C -0.095 177.527 177.584 0.064 0.000 1.070 497 A CA 0.016 52.166 52.037 0.188 0.000 0.768 497 A CB 0.373 19.560 19.000 0.311 0.000 1.011 497 A HN 0.893 nan 8.150 nan 0.000 0.502 498 D N -0.895 119.527 120.400 0.036 0.000 2.384 498 D HA 0.554 5.189 4.640 -0.009 0.000 0.250 498 D C 0.484 176.759 176.300 -0.042 0.000 1.029 498 D CA 0.318 54.313 54.000 -0.009 0.000 0.990 498 D CB 1.490 42.286 40.800 -0.007 0.000 1.175 498 D HN 0.692 nan 8.370 nan 0.000 0.532 499 T N -1.165 113.353 114.554 -0.061 0.000 2.813 499 T HA 0.457 4.802 4.350 -0.009 0.000 0.297 499 T C -2.387 172.273 174.700 -0.066 0.000 1.036 499 T CA -1.273 60.776 62.100 -0.084 0.000 1.044 499 T CB 0.772 69.590 68.868 -0.083 0.000 0.993 499 T HN 0.111 nan 8.240 nan 0.000 0.535 500 P HA 0.204 nan 4.420 nan 0.000 0.272 500 P C 0.201 177.479 177.300 -0.036 0.000 1.223 500 P CA -0.494 62.572 63.100 -0.056 0.000 0.784 500 P CB 0.415 32.071 31.700 -0.075 0.000 0.923 501 S N 0.861 116.552 115.700 -0.016 0.000 2.617 501 S HA 0.223 4.688 4.470 -0.009 0.000 0.255 501 S C 0.174 174.777 174.600 0.005 0.000 1.318 501 S CA -0.490 57.708 58.200 -0.004 0.000 0.978 501 S CB -0.376 62.828 63.200 0.007 0.000 0.961 501 S HN 0.511 nan 8.310 nan 0.000 0.582 502 S N 0.672 116.378 115.700 0.009 0.000 2.565 502 S HA 0.469 4.934 4.470 -0.009 0.000 0.276 502 S C -2.709 171.922 174.600 0.052 0.000 1.326 502 S CA -1.115 57.093 58.200 0.013 0.000 1.045 502 S CB -0.060 63.141 63.200 0.001 0.000 0.918 502 S HN 0.591 nan 8.310 nan 0.000 0.505 503 P HA 0.296 nan 4.420 nan 0.000 0.272 503 P C -0.666 176.687 177.300 0.089 0.000 1.240 503 P CA -0.484 62.692 63.100 0.127 0.000 0.791 503 P CB 0.535 32.277 31.700 0.069 0.000 0.978 504 S N 0.722 116.500 115.700 0.130 0.000 2.605 504 S HA 0.497 4.962 4.470 -0.009 0.000 0.308 504 S C -0.490 174.181 174.600 0.118 0.000 1.113 504 S CA -0.737 57.518 58.200 0.092 0.000 1.049 504 S CB -0.219 63.024 63.200 0.071 0.000 1.001 504 S HN 0.196 nan 8.310 nan 0.000 0.480 505 I N 4.844 125.466 120.570 0.087 0.000 2.396 505 I HA 0.198 4.363 4.170 -0.009 0.000 0.289 505 I C 0.480 176.636 176.117 0.064 0.000 1.056 505 I CA -0.263 61.091 61.300 0.091 0.000 1.365 505 I CB 0.935 38.978 38.000 0.071 0.000 1.407 505 I HN 0.704 nan 8.210 nan 0.000 0.509 506 D N 4.474 124.903 120.400 0.048 0.000 2.259 506 D HA 0.057 4.692 4.640 -0.009 0.000 0.216 506 D C 0.448 176.753 176.300 0.008 0.000 0.961 506 D CA 0.947 54.958 54.000 0.017 0.000 0.878 506 D CB 0.469 41.262 40.800 -0.011 0.000 1.009 506 D HN 0.476 nan 8.370 nan 0.000 0.490 507 Q N 0.085 119.882 119.800 -0.006 0.000 2.435 507 Q HA 0.476 4.811 4.340 -0.009 0.000 0.282 507 Q C -1.211 174.755 176.000 -0.058 0.000 1.020 507 Q CA -0.626 55.162 55.803 -0.025 0.000 0.820 507 Q CB 3.388 32.100 28.738 -0.043 0.000 1.436 507 Q HN -0.156 nan 8.270 nan 0.000 0.395 508 V N 0.913 120.775 119.914 -0.087 0.000 2.531 508 V HA 0.321 4.435 4.120 -0.009 0.000 0.301 508 V C -0.459 175.512 176.094 -0.205 0.000 1.034 508 V CA -0.654 61.517 62.300 -0.216 0.000 0.865 508 V CB 1.947 33.548 31.823 -0.369 0.000 0.995 508 V HN 0.719 nan 8.190 nan 0.000 0.424 509 E N 6.782 126.852 120.200 -0.217 0.000 2.070 509 E HA 0.420 4.765 4.350 -0.009 0.000 0.261 509 E C -2.666 173.763 176.600 -0.285 0.000 0.926 509 E CA -1.858 54.414 56.400 -0.214 0.000 0.760 509 E CB 1.638 31.254 29.700 -0.141 0.000 1.133 509 E HN 0.437 nan 8.360 nan 0.000 0.420 510 P HA 0.220 nan 4.420 nan 0.000 0.292 510 P C -1.164 175.917 177.300 -0.365 0.000 1.283 510 P CA -0.134 62.836 63.100 -0.216 0.000 0.835 510 P CB 0.808 32.510 31.700 0.002 0.000 1.017 511 Y N -0.358 119.907 120.300 -0.059 0.000 3.203 511 Y HA 0.320 4.865 4.550 -0.009 0.000 0.371 511 Y C 2.313 178.215 175.900 0.004 0.000 1.249 511 Y CA -0.167 57.916 58.100 -0.029 0.000 1.040 511 Y CB -0.424 38.008 38.460 -0.047 0.000 1.244 511 Y HN 0.165 nan 8.280 nan 0.000 0.875 512 S N -0.569 115.249 115.700 0.197 0.000 2.427 512 S HA -0.061 4.404 4.470 -0.009 0.000 0.224 512 S C 1.402 176.059 174.600 0.095 0.000 1.047 512 S CA 1.037 59.307 58.200 0.118 0.000 0.953 512 S CB -0.193 63.062 63.200 0.091 0.000 0.824 512 S HN 0.587 nan 8.310 nan 0.000 0.502 513 S N 0.724 116.462 115.700 0.063 0.000 2.666 513 S HA 0.247 4.712 4.470 -0.009 0.000 0.239 513 S C 0.329 174.900 174.600 -0.048 0.000 1.031 513 S CA -0.011 58.199 58.200 0.016 0.000 1.015 513 S CB 0.277 63.483 63.200 0.010 0.000 0.981 513 S HN 0.456 nan 8.310 nan 0.000 0.547 514 T N -1.392 113.142 114.554 -0.034 0.000 2.841 514 T HA 0.869 5.214 4.350 -0.009 0.000 0.296 514 T C -0.967 173.698 174.700 -0.059 0.000 1.166 514 T CA -0.472 61.559 62.100 -0.115 0.000 1.007 514 T CB 1.496 70.275 68.868 -0.148 0.000 1.253 514 T HN 0.917 nan 8.240 nan 0.000 0.511 515 A N 0.768 123.477 122.820 -0.185 0.000 2.574 515 A HA 0.705 5.020 4.320 -0.009 0.000 0.297 515 A C -1.130 176.323 177.584 -0.217 0.000 1.062 515 A CA -0.920 50.995 52.037 -0.204 0.000 0.686 515 A CB 1.650 20.272 19.000 -0.631 0.000 1.285 515 A HN 0.814 nan 8.150 nan 0.000 0.403 516 Q N 0.640 120.372 119.800 -0.112 0.000 2.256 516 Q HA 0.537 4.872 4.340 -0.009 0.000 0.254 516 Q C -0.981 174.905 176.000 -0.190 0.000 0.916 516 Q CA -0.493 55.234 55.803 -0.125 0.000 0.932 516 Q CB 2.073 30.795 28.738 -0.026 0.000 1.207 516 Q HN 0.480 nan 8.270 nan 0.000 0.426 517 V N 3.509 123.314 119.914 -0.181 0.000 2.334 517 V HA 0.200 4.315 4.120 -0.009 0.000 0.281 517 V C -0.290 175.785 176.094 -0.032 0.000 1.016 517 V CA -0.619 61.594 62.300 -0.145 0.000 0.832 517 V CB 1.393 33.117 31.823 -0.164 0.000 0.999 517 V HN 0.706 nan 8.190 nan 0.000 0.439 518 Q N 5.027 124.810 119.800 -0.029 0.000 2.241 518 Q HA 0.688 5.023 4.340 -0.009 0.000 0.254 518 Q C -1.332 174.698 176.000 0.050 0.000 0.917 518 Q CA -0.484 55.295 55.803 -0.040 0.000 0.919 518 Q CB 1.578 30.262 28.738 -0.089 0.000 1.237 518 Q HN 0.740 nan 8.270 nan 0.000 0.434 519 F N 0.170 120.030 119.950 -0.150 0.000 2.662 519 F HA 0.560 5.082 4.527 -0.009 0.000 0.312 519 F C -1.419 174.313 175.800 -0.113 0.000 1.113 519 F CA -1.274 56.647 58.000 -0.132 0.000 0.951 519 F CB 1.273 40.168 39.000 -0.175 0.000 1.344 519 F HN 0.265 nan 8.300 nan 0.000 0.462 520 D N 1.602 122.028 120.400 0.043 0.000 2.168 520 D HA 0.216 4.851 4.640 -0.009 0.000 0.246 520 D C -0.404 176.015 176.300 0.198 0.000 1.050 520 D CA -0.290 53.701 54.000 -0.014 0.000 0.857 520 D CB 1.818 42.627 40.800 0.016 0.000 1.169 520 D HN 0.593 nan 8.370 nan 0.000 0.453 521 E N 1.524 121.802 120.200 0.129 0.000 2.422 521 E HA 0.101 4.446 4.350 -0.009 0.000 0.260 521 E C -2.098 174.630 176.600 0.214 0.000 1.108 521 E CA -1.186 55.395 56.400 0.301 0.000 0.943 521 E CB 0.041 29.875 29.700 0.224 0.000 0.961 521 E HN 0.068 nan 8.360 nan 0.000 0.443 522 P HA -0.096 nan 4.420 nan 0.000 0.263 522 P C 0.069 177.414 177.300 0.076 0.000 1.175 522 P CA 0.581 63.751 63.100 0.118 0.000 0.761 522 P CB 0.409 32.161 31.700 0.087 0.000 0.794 523 E N 1.672 121.903 120.200 0.052 0.000 2.204 523 E HA -0.044 4.301 4.350 -0.009 0.000 0.194 523 E C 0.389 177.001 176.600 0.021 0.000 0.989 523 E CA 0.742 57.162 56.400 0.034 0.000 0.824 523 E CB 0.131 29.848 29.700 0.028 0.000 0.756 523 E HN 0.469 nan 8.360 nan 0.000 0.477 524 A N 0.839 123.668 122.820 0.015 0.000 2.335 524 A HA 0.276 4.591 4.320 -0.009 0.000 0.304 524 A C 0.742 178.317 177.584 -0.015 0.000 1.118 524 A CA -0.575 51.460 52.037 -0.004 0.000 0.757 524 A CB 0.943 19.941 19.000 -0.003 0.000 1.188 524 A HN 0.087 nan 8.150 nan 0.000 0.460 525 T N -0.753 113.780 114.554 -0.035 0.000 3.055 525 T HA 0.337 4.682 4.350 -0.009 0.000 0.265 525 T C 1.471 176.131 174.700 -0.066 0.000 1.111 525 T CA 1.265 63.336 62.100 -0.048 0.000 1.118 525 T CB -0.027 68.808 68.868 -0.055 0.000 0.909 525 T HN 2.384 nan 8.240 nan 0.000 0.501 526 G N 0.388 109.146 108.800 -0.069 0.000 2.175 526 G HA2 0.112 4.067 3.960 -0.009 0.000 0.244 526 G HA3 0.112 4.067 3.960 -0.009 0.000 0.244 526 G C 1.091 175.936 174.900 -0.091 0.000 0.982 526 G CA 0.379 45.445 45.100 -0.056 0.000 0.641 526 G HN 1.763 nan 8.290 nan 0.000 0.527 527 G N -2.491 106.177 108.800 -0.219 0.000 2.218 527 G HA2 0.207 4.162 3.960 -0.009 0.000 0.216 527 G HA3 0.207 4.162 3.960 -0.009 0.000 0.216 527 G C 0.741 175.476 174.900 -0.275 0.000 0.994 527 G CA 1.195 45.963 45.100 -0.555 0.000 0.637 527 G HN 2.295 nan 8.290 nan 0.000 0.505 528 V N -2.236 117.646 119.914 -0.053 0.000 2.876 528 V HA 0.907 5.022 4.120 -0.009 0.000 0.312 528 V C -2.561 173.538 176.094 0.007 0.000 1.085 528 V CA -2.674 59.668 62.300 0.070 0.000 0.945 528 V CB 2.074 34.059 31.823 0.271 0.000 1.017 528 V HN 0.063 nan 8.190 nan 0.000 0.428 529 P HA 0.363 nan 4.420 nan 0.000 0.272 529 P C -0.106 177.178 177.300 -0.027 0.000 1.223 529 P CA -0.083 63.020 63.100 0.006 0.000 0.784 529 P CB 0.462 32.183 31.700 0.034 0.000 0.923 530 I N 2.391 122.937 120.570 -0.041 0.000 2.618 530 I HA -0.041 4.124 4.170 -0.009 0.000 0.284 530 I C 1.625 177.705 176.117 -0.063 0.000 1.146 530 I CA 0.261 61.503 61.300 -0.097 0.000 1.425 530 I CB 0.129 38.050 38.000 -0.132 0.000 1.383 530 I HN 0.280 nan 8.210 nan 0.000 0.562 531 L N 5.606 126.779 121.223 -0.084 0.000 2.362 531 L HA 0.268 4.603 4.340 -0.009 0.000 0.204 531 L C 0.572 177.452 176.870 0.017 0.000 1.060 531 L CA 0.510 55.339 54.840 -0.020 0.000 0.827 531 L CB -0.154 41.889 42.059 -0.028 0.000 1.027 531 L HN 0.536 nan 8.230 nan 0.000 0.474 532 K N -1.156 119.229 120.400 -0.024 0.000 2.533 532 K HA 0.504 4.819 4.320 -0.009 0.000 0.272 532 K C -1.856 174.690 176.600 -0.091 0.000 0.985 532 K CA -0.724 55.630 56.287 0.113 0.000 0.876 532 K CB 2.424 35.104 32.500 0.300 0.000 1.452 532 K HN -0.307 nan 8.250 nan 0.000 0.439 533 Y N 0.688 121.115 120.300 0.212 0.000 2.468 533 Y HA 0.365 4.910 4.550 -0.008 0.000 0.342 533 Y C -0.198 175.675 175.900 -0.046 0.000 1.021 533 Y CA -0.643 57.477 58.100 0.035 0.000 1.079 533 Y CB 2.087 40.499 38.460 -0.081 0.000 1.226 533 Y HN 0.282 nan 8.280 nan 0.000 0.460 534 K N 2.186 122.434 120.400 -0.253 0.000 2.358 534 K HA 0.833 5.148 4.320 -0.009 0.000 0.260 534 K C -1.333 175.125 176.600 -0.238 0.000 0.956 534 K CA -0.561 55.335 56.287 -0.652 0.000 0.834 534 K CB 0.961 32.596 32.500 -1.441 0.000 1.102 534 K HN 0.796 nan 8.250 nan 0.000 0.431 535 A N 4.194 127.025 122.820 0.019 0.000 2.324 535 A HA 0.502 4.817 4.320 -0.009 0.000 0.330 535 A C -1.039 176.686 177.584 0.235 0.000 1.165 535 A CA -0.601 51.538 52.037 0.169 0.000 0.813 535 A CB 0.805 20.014 19.000 0.348 0.000 1.197 535 A HN 0.841 nan 8.150 nan 0.000 0.484 536 E N 0.198 120.553 120.200 0.258 0.000 2.317 536 E HA 0.560 4.905 4.350 -0.009 0.000 0.270 536 E C -1.569 175.434 176.600 0.672 0.000 0.885 536 E CA -0.422 56.126 56.400 0.248 0.000 0.760 536 E CB 2.129 31.820 29.700 -0.014 0.000 1.227 536 E HN 0.744 nan 8.360 nan 0.000 0.434 537 W N 0.895 122.533 121.300 0.563 0.000 3.118 537 W HA 0.680 5.335 4.660 -0.009 0.000 0.328 537 W C -1.347 175.406 176.519 0.391 0.000 1.239 537 W CA -1.065 56.612 57.345 0.552 0.000 1.176 537 W CB 1.317 31.003 29.460 0.377 0.000 1.433 537 W HN 0.379 nan 8.180 nan 0.000 0.562 538 R N 2.102 122.753 120.500 0.251 0.000 2.515 538 R HA 0.631 4.966 4.340 -0.009 0.000 0.278 538 R C -0.784 175.427 176.300 -0.148 0.000 1.107 538 R CA -0.628 55.330 56.100 -0.238 0.000 0.945 538 R CB 1.847 31.326 30.300 -1.369 0.000 1.219 538 R HN 0.951 nan 8.270 nan 0.000 0.434 539 A N 2.956 125.643 122.820 -0.222 0.000 2.445 539 A HA 0.092 4.407 4.320 -0.009 0.000 0.242 539 A C 1.241 178.557 177.584 -0.447 0.000 1.075 539 A CA -0.137 51.497 52.037 -0.673 0.000 0.777 539 A CB 0.964 19.606 19.000 -0.596 0.000 1.013 539 A HN 0.706 nan 8.150 nan 0.000 0.493 540 V N 2.720 122.375 119.914 -0.432 0.000 2.453 540 V HA -0.165 3.950 4.120 -0.009 0.000 0.252 540 V C 1.859 177.820 176.094 -0.223 0.000 1.068 540 V CA 2.955 65.087 62.300 -0.280 0.000 1.070 540 V CB -0.564 31.125 31.823 -0.224 0.000 0.664 540 V HN 1.082 nan 8.190 nan 0.000 0.461 541 G N -0.454 108.216 108.800 -0.216 0.000 3.126 541 G HA2 0.177 4.132 3.960 -0.009 0.000 0.224 541 G HA3 0.177 4.132 3.960 -0.009 0.000 0.224 541 G C 0.430 175.241 174.900 -0.148 0.000 1.142 541 G CA 0.395 45.402 45.100 -0.156 0.000 0.759 541 G HN 0.708 nan 8.290 nan 0.000 0.550 542 E N -0.229 119.861 120.200 -0.185 0.000 2.254 542 E HA 0.416 4.761 4.350 -0.009 0.000 0.261 542 E C 0.139 176.621 176.600 -0.196 0.000 1.051 542 E CA -0.646 55.661 56.400 -0.155 0.000 0.902 542 E CB 1.107 30.738 29.700 -0.115 0.000 1.168 542 E HN -0.116 nan 8.360 nan 0.000 0.423 543 E N 0.691 120.793 120.200 -0.163 0.000 2.276 543 E HA 0.100 4.445 4.350 -0.009 0.000 0.193 543 E C 0.229 176.690 176.600 -0.231 0.000 0.983 543 E CA 0.202 56.500 56.400 -0.169 0.000 0.861 543 E CB 0.502 30.144 29.700 -0.098 0.000 0.817 543 E HN 0.290 nan 8.360 nan 0.000 0.485 544 V N 1.793 121.539 119.914 -0.280 0.000 2.439 544 V HA 0.108 4.223 4.120 -0.009 0.000 0.282 544 V C -0.618 175.165 176.094 -0.518 0.000 1.039 544 V CA -0.556 61.535 62.300 -0.347 0.000 0.913 544 V CB 0.722 32.316 31.823 -0.383 0.000 0.983 544 V HN 0.134 nan 8.190 nan 0.000 0.460 545 W N 4.437 125.535 121.300 -0.336 0.000 2.419 545 W HA 0.367 5.022 4.660 -0.008 0.000 0.312 545 W C 0.636 176.820 176.519 -0.559 0.000 1.323 545 W CA -0.097 57.039 57.345 -0.349 0.000 1.293 545 W CB -0.049 29.289 29.460 -0.203 0.000 1.324 545 W HN 0.619 nan 8.180 nan 0.000 0.512 546 H N 1.326 120.152 119.070 -0.405 0.000 2.551 546 H HA 0.450 5.001 4.556 -0.009 0.000 0.358 546 H C 0.543 175.279 175.328 -0.986 0.000 1.151 546 H CA 0.124 55.719 56.048 -0.756 0.000 1.374 546 H CB 1.028 30.103 29.762 -1.144 0.000 1.473 546 H HN 0.333 nan 8.280 nan 0.000 0.574 547 S N 1.083 116.446 115.700 -0.562 0.000 2.627 547 S HA 0.663 5.128 4.470 -0.009 0.000 0.283 547 S C -0.990 173.575 174.600 -0.059 0.000 1.127 547 S CA -1.169 56.813 58.200 -0.363 0.000 0.863 547 S CB 2.657 65.750 63.200 -0.177 0.000 1.121 547 S HN 0.668 nan 8.310 nan 0.000 0.479 548 K N 0.095 120.564 120.400 0.116 0.000 2.542 548 K HA 0.517 4.832 4.320 -0.009 0.000 0.259 548 K C -2.193 174.289 176.600 -0.197 0.000 0.932 548 K CA -0.556 55.779 56.287 0.079 0.000 0.820 548 K CB 1.412 34.017 32.500 0.175 0.000 1.345 548 K HN 0.720 nan 8.250 nan 0.000 0.432 549 W N 2.274 123.413 121.300 -0.268 0.000 2.578 549 W HA 0.491 5.146 4.660 -0.009 0.000 0.346 549 W C -0.855 175.388 176.519 -0.460 0.000 1.075 549 W CA -0.136 57.088 57.345 -0.201 0.000 1.233 549 W CB 1.048 30.463 29.460 -0.075 0.000 1.358 549 W HN 0.366 nan 8.180 nan 0.000 0.574 550 Y N 0.984 121.492 120.300 0.345 0.000 2.457 550 Y HA 0.165 4.709 4.550 -0.009 0.000 0.343 550 Y C 0.047 176.106 175.900 0.266 0.000 0.994 550 Y CA -1.345 56.906 58.100 0.250 0.000 1.031 550 Y CB 1.411 39.993 38.460 0.203 0.000 1.246 550 Y HN 0.223 nan 8.280 nan 0.000 0.449 551 D N 1.573 122.172 120.400 0.332 0.000 2.424 551 D HA 0.148 4.783 4.640 -0.009 0.000 0.244 551 D C 0.836 177.316 176.300 0.301 0.000 1.134 551 D CA 0.440 54.589 54.000 0.248 0.000 0.881 551 D CB 1.847 42.746 40.800 0.164 0.000 1.191 551 D HN 0.800 nan 8.370 nan 0.000 0.445 552 A N 4.664 127.647 122.820 0.271 0.000 2.121 552 A HA -0.152 4.163 4.320 -0.009 0.000 0.218 552 A C 1.999 179.730 177.584 0.244 0.000 1.154 552 A CA 1.226 53.467 52.037 0.338 0.000 0.679 552 A CB -0.309 18.830 19.000 0.231 0.000 0.795 552 A HN 0.714 nan 8.150 nan 0.000 0.458 553 K N -0.344 120.158 120.400 0.170 0.000 2.103 553 K HA -0.217 4.098 4.320 -0.009 0.000 0.207 553 K C 1.684 178.353 176.600 0.114 0.000 1.048 553 K CA 1.893 58.253 56.287 0.121 0.000 0.930 553 K CB -0.064 32.492 32.500 0.094 0.000 0.716 553 K HN 0.434 nan 8.250 nan 0.000 0.444 554 E N -0.240 120.044 120.200 0.139 0.000 2.102 554 E HA 0.054 4.399 4.350 -0.009 0.000 0.190 554 E C 1.710 178.373 176.600 0.105 0.000 0.971 554 E CA 0.972 57.441 56.400 0.114 0.000 0.821 554 E CB -0.065 29.716 29.700 0.136 0.000 0.777 554 E HN 0.383 nan 8.360 nan 0.000 0.460 555 A N 0.248 123.168 122.820 0.168 0.000 1.972 555 A HA -0.141 4.174 4.320 -0.009 0.000 0.219 555 A C 2.199 179.825 177.584 0.069 0.000 1.169 555 A CA 1.718 53.832 52.037 0.128 0.000 0.635 555 A CB -0.456 18.671 19.000 0.210 0.000 0.810 555 A HN 0.157 nan 8.150 nan 0.000 0.446 556 S N -0.769 115.007 115.700 0.126 0.000 2.527 556 S HA 0.055 4.520 4.470 -0.009 0.000 0.222 556 S C 1.776 176.366 174.600 -0.016 0.000 0.985 556 S CA 0.767 59.007 58.200 0.067 0.000 0.921 556 S CB -0.309 62.981 63.200 0.150 0.000 0.772 556 S HN 0.578 nan 8.310 nan 0.000 0.529 557 M N 0.721 120.314 119.600 -0.011 0.000 2.117 557 M HA -0.077 4.398 4.480 -0.009 0.000 0.262 557 M C 1.590 177.845 176.300 -0.074 0.000 1.065 557 M CA 1.561 56.844 55.300 -0.028 0.000 1.114 557 M CB -0.155 32.438 32.600 -0.011 0.000 1.361 557 M HN 0.221 nan 8.290 nan 0.000 0.408 558 E N -1.338 118.791 120.200 -0.118 0.000 2.601 558 E HA 0.189 4.534 4.350 -0.009 0.000 0.219 558 E C 0.490 176.908 176.600 -0.304 0.000 0.964 558 E CA 0.183 56.483 56.400 -0.166 0.000 1.050 558 E CB 1.061 30.685 29.700 -0.127 0.000 1.068 558 E HN 0.553 nan 8.360 nan 0.000 0.496 559 G N 2.417 110.956 108.800 -0.436 0.000 2.295 559 G HA2 -0.271 3.684 3.960 -0.009 0.000 0.287 559 G HA3 -0.271 3.684 3.960 -0.009 0.000 0.287 559 G C -0.087 174.328 174.900 -0.809 0.000 1.055 559 G CA 0.441 44.919 45.100 -1.035 0.000 0.922 559 G HN 0.224 nan 8.290 nan 0.000 0.503 560 I N -0.618 119.769 120.570 -0.306 0.000 2.619 560 I HA 0.600 4.765 4.170 -0.009 0.000 0.292 560 I C 0.233 176.302 176.117 -0.079 0.000 1.100 560 I CA -1.410 59.818 61.300 -0.121 0.000 1.043 560 I CB 2.380 40.305 38.000 -0.126 0.000 1.239 560 I HN 0.212 nan 8.210 nan 0.000 0.420 561 V N 1.126 120.954 119.914 -0.143 0.000 2.914 561 V HA 0.684 4.799 4.120 -0.009 0.000 0.314 561 V C -0.346 175.578 176.094 -0.283 0.000 1.084 561 V CA -0.413 61.654 62.300 -0.388 0.000 0.963 561 V CB 1.791 32.999 31.823 -1.026 0.000 1.025 561 V HN 0.683 nan 8.190 nan 0.000 0.432 562 T N 5.368 119.814 114.554 -0.181 0.000 2.795 562 T HA 0.678 5.023 4.350 -0.009 0.000 0.282 562 T C -0.016 174.625 174.700 -0.098 0.000 0.980 562 T CA -0.167 61.856 62.100 -0.128 0.000 1.012 562 T CB 0.977 69.799 68.868 -0.078 0.000 0.936 562 T HN 0.950 nan 8.240 nan 0.000 0.457 563 I N 1.377 121.778 120.570 -0.283 0.000 2.525 563 I HA 0.890 5.055 4.170 -0.009 0.000 0.301 563 I C -0.338 175.488 176.117 -0.484 0.000 0.992 563 I CA -1.188 59.787 61.300 -0.541 0.000 1.162 563 I CB 1.575 38.929 38.000 -1.077 0.000 1.332 563 I HN 0.439 nan 8.210 nan 0.000 0.458 564 V N 0.939 120.585 119.914 -0.446 0.000 3.130 564 V HA 0.933 5.048 4.120 -0.009 0.000 0.310 564 V C 0.447 176.484 176.094 -0.096 0.000 1.158 564 V CA -0.124 62.055 62.300 -0.201 0.000 1.029 564 V CB 0.945 32.726 31.823 -0.070 0.000 1.057 564 V HN 1.481 nan 8.190 nan 0.000 0.436 565 G N 1.019 109.796 108.800 -0.038 0.000 2.149 565 G HA2 -0.149 3.806 3.960 -0.009 0.000 0.235 565 G HA3 -0.149 3.806 3.960 -0.009 0.000 0.235 565 G C -0.344 174.573 174.900 0.030 0.000 1.018 565 G CA 0.365 45.482 45.100 0.028 0.000 0.728 565 G HN 1.060 nan 8.290 nan 0.000 0.508 566 L N -0.853 120.343 121.223 -0.044 0.000 2.421 566 L HA 0.575 4.909 4.340 -0.009 0.000 0.263 566 L C 0.874 177.810 176.870 0.109 0.000 1.122 566 L CA -0.716 54.107 54.840 -0.028 0.000 0.804 566 L CB 0.810 42.721 42.059 -0.247 0.000 1.150 566 L HN 0.011 nan 8.230 nan 0.000 0.457 567 K N 1.985 122.538 120.400 0.256 0.000 2.130 567 K HA 0.393 4.708 4.320 -0.009 0.000 0.268 567 K C -2.380 174.333 176.600 0.187 0.000 0.983 567 K CA -1.679 54.722 56.287 0.190 0.000 0.893 567 K CB 1.272 33.877 32.500 0.176 0.000 1.066 567 K HN 0.295 nan 8.250 nan 0.000 0.450 568 P HA -0.057 nan 4.420 nan 0.000 0.272 568 P C -0.564 176.789 177.300 0.088 0.000 1.230 568 P CA 0.191 63.352 63.100 0.102 0.000 0.788 568 P CB 0.510 32.252 31.700 0.069 0.000 0.949 569 E N -1.263 118.986 120.200 0.080 0.000 2.328 569 E HA -0.183 4.162 4.350 -0.009 0.000 0.233 569 E C -0.972 175.647 176.600 0.030 0.000 1.219 569 E CA 0.545 56.975 56.400 0.050 0.000 0.717 569 E CB -1.245 28.473 29.700 0.029 0.000 1.210 569 E HN 0.443 nan 8.360 nan 0.000 0.381 570 T N 0.373 114.960 114.554 0.055 0.000 2.886 570 T HA 0.338 4.683 4.350 -0.009 0.000 0.292 570 T C -0.347 174.289 174.700 -0.107 0.000 1.012 570 T CA -0.517 61.555 62.100 -0.048 0.000 0.982 570 T CB 1.860 70.700 68.868 -0.048 0.000 1.018 570 T HN -0.012 nan 8.240 nan 0.000 0.451 571 T N 3.180 117.585 114.554 -0.248 0.000 2.817 571 T HA 0.518 4.863 4.350 -0.009 0.000 0.293 571 T C -1.013 173.365 174.700 -0.537 0.000 0.964 571 T CA -0.069 61.860 62.100 -0.285 0.000 1.085 571 T CB 0.130 68.881 68.868 -0.195 0.000 0.921 571 T HN 0.391 nan 8.240 nan 0.000 0.502 572 Y N 0.487 120.446 120.300 -0.568 0.000 2.536 572 Y HA 0.605 5.150 4.550 -0.008 0.000 0.347 572 Y C 0.199 175.861 175.900 -0.398 0.000 1.000 572 Y CA -1.195 56.577 58.100 -0.546 0.000 1.051 572 Y CB 1.684 39.629 38.460 -0.858 0.000 1.259 572 Y HN 0.741 nan 8.280 nan 0.000 0.468 573 A N 1.587 124.428 122.820 0.034 0.000 2.312 573 A HA 0.770 5.085 4.320 -0.009 0.000 0.328 573 A C -1.341 176.551 177.584 0.512 0.000 1.158 573 A CA -0.660 51.519 52.037 0.236 0.000 0.821 573 A CB 1.273 20.433 19.000 0.267 0.000 1.170 573 A HN 0.587 nan 8.150 nan 0.000 0.490 574 V N 2.905 123.148 119.914 0.548 0.000 2.876 574 V HA 0.886 5.001 4.120 -0.009 0.000 0.312 574 V C -0.702 175.605 176.094 0.355 0.000 1.085 574 V CA -0.697 61.943 62.300 0.567 0.000 0.945 574 V CB 1.949 34.088 31.823 0.526 0.000 1.017 574 V HN 1.217 nan 8.190 nan 0.000 0.428 575 R N 4.505 125.151 120.500 0.243 0.000 2.817 575 R HA 0.856 5.191 4.340 -0.009 0.000 0.268 575 R C -2.193 174.097 176.300 -0.017 0.000 1.027 575 R CA -0.903 55.227 56.100 0.051 0.000 0.928 575 R CB 2.157 32.407 30.300 -0.084 0.000 1.228 575 R HN 0.593 nan 8.270 nan 0.000 0.469 576 L N 0.171 121.342 121.223 -0.088 0.000 2.434 576 L HA 0.845 5.179 4.340 -0.009 0.000 0.260 576 L C -1.615 175.181 176.870 -0.125 0.000 0.983 576 L CA -0.377 54.377 54.840 -0.143 0.000 0.820 576 L CB 2.371 44.263 42.059 -0.279 0.000 1.361 576 L HN 1.046 nan 8.230 nan 0.000 0.410 577 A N 2.723 125.467 122.820 -0.125 0.000 2.469 577 A HA 0.997 5.311 4.320 -0.009 0.000 0.299 577 A C -1.340 176.190 177.584 -0.090 0.000 1.098 577 A CA -0.147 51.827 52.037 -0.105 0.000 0.737 577 A CB 1.654 20.560 19.000 -0.156 0.000 1.312 577 A HN 1.115 nan 8.150 nan 0.000 0.414 578 A N 0.388 123.123 122.820 -0.141 0.000 2.324 578 A HA 0.694 5.009 4.320 -0.009 0.000 0.330 578 A C -0.917 176.528 177.584 -0.232 0.000 1.165 578 A CA -0.433 51.377 52.037 -0.378 0.000 0.813 578 A CB 0.846 19.599 19.000 -0.412 0.000 1.197 578 A HN 1.583 nan 8.150 nan 0.000 0.484 579 L N 2.997 124.093 121.223 -0.211 0.000 2.282 579 L HA 0.568 4.903 4.340 -0.009 0.000 0.288 579 L C -0.163 176.617 176.870 -0.150 0.000 1.033 579 L CA -0.193 54.599 54.840 -0.079 0.000 0.807 579 L CB 1.049 43.177 42.059 0.114 0.000 1.209 579 L HN 0.926 nan 8.230 nan 0.000 0.423 580 N N 2.685 121.278 118.700 -0.179 0.000 3.002 580 N HA 0.456 5.191 4.740 -0.009 0.000 0.331 580 N C 0.787 176.059 175.510 -0.396 0.000 1.384 580 N CA -0.273 52.639 53.050 -0.230 0.000 0.780 580 N CB 0.205 38.574 38.487 -0.197 0.000 1.492 580 N HN 0.450 nan 8.380 nan 0.000 0.608 581 G N -0.614 107.808 108.800 -0.631 0.000 2.462 581 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.220 581 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.220 581 G C 1.277 175.140 174.900 -1.729 0.000 1.121 581 G CA 1.204 45.523 45.100 -1.302 0.000 0.758 581 G HN 0.658 nan 8.290 nan 0.000 0.559 582 K N -0.051 119.626 120.400 -1.205 0.000 2.167 582 K HA 0.325 4.640 4.320 -0.009 0.000 0.203 582 K C 1.080 177.431 176.600 -0.416 0.000 1.052 582 K CA 1.089 56.926 56.287 -0.749 0.000 0.956 582 K CB -0.064 32.253 32.500 -0.305 0.000 0.735 582 K HN 0.484 nan 8.250 nan 0.000 0.451 583 G N -0.899 107.700 108.800 -0.336 0.000 2.350 583 G HA2 0.104 4.059 3.960 -0.009 0.000 0.282 583 G HA3 0.104 4.059 3.960 -0.009 0.000 0.282 583 G C -2.117 172.714 174.900 -0.115 0.000 1.314 583 G CA -0.548 44.443 45.100 -0.182 0.000 0.915 583 G HN 0.155 nan 8.290 nan 0.000 0.499 584 L N 1.632 122.828 121.223 -0.045 0.000 2.331 584 L HA 0.694 5.029 4.340 -0.009 0.000 0.278 584 L C 1.227 178.063 176.870 -0.058 0.000 1.106 584 L CA 0.951 55.779 54.840 -0.020 0.000 0.824 584 L CB 0.810 42.898 42.059 0.048 0.000 1.142 584 L HN 1.199 nan 8.230 nan 0.000 0.443 585 G N 3.181 111.936 108.800 -0.075 0.000 2.508 585 G HA2 0.153 4.108 3.960 -0.009 0.000 0.278 585 G HA3 0.153 4.108 3.960 -0.009 0.000 0.278 585 G C -0.621 174.239 174.900 -0.067 0.000 1.389 585 G CA -0.590 44.468 45.100 -0.070 0.000 1.050 585 G HN 0.733 nan 8.290 nan 0.000 0.522 586 E N -0.825 119.342 120.200 -0.054 0.000 2.414 586 E HA 0.087 4.432 4.350 -0.009 0.000 0.263 586 E C 0.070 176.631 176.600 -0.065 0.000 1.000 586 E CA -0.193 56.175 56.400 -0.053 0.000 0.914 586 E CB 0.292 29.972 29.700 -0.035 0.000 0.948 586 E HN 0.202 nan 8.360 nan 0.000 0.444 587 I N 3.528 124.046 120.570 -0.086 0.000 2.575 587 I HA -0.012 4.153 4.170 -0.009 0.000 0.285 587 I C 0.909 176.980 176.117 -0.077 0.000 1.085 587 I CA -0.288 60.946 61.300 -0.110 0.000 1.403 587 I CB 1.074 38.975 38.000 -0.166 0.000 1.409 587 I HN 0.526 nan 8.210 nan 0.000 0.557 588 S N 5.063 120.723 115.700 -0.067 0.000 2.600 588 S HA 0.487 4.952 4.470 -0.009 0.000 0.265 588 S C 0.272 174.858 174.600 -0.024 0.000 1.325 588 S CA -0.866 57.316 58.200 -0.031 0.000 1.002 588 S CB 1.092 64.281 63.200 -0.019 0.000 0.921 588 S HN 0.757 nan 8.310 nan 0.000 0.554 589 A N 1.313 124.135 122.820 0.004 0.000 2.520 589 A HA 0.531 4.846 4.320 -0.009 0.000 0.235 589 A C 0.806 178.419 177.584 0.048 0.000 1.065 589 A CA -0.015 52.035 52.037 0.023 0.000 0.764 589 A CB -0.849 18.171 19.000 0.034 0.000 1.002 589 A HN 1.623 nan 8.150 nan 0.000 0.502 590 A N 1.611 124.479 122.820 0.081 0.000 2.371 590 A HA 0.551 4.866 4.320 -0.009 0.000 0.257 590 A C 0.574 178.248 177.584 0.151 0.000 1.089 590 A CA 0.307 52.433 52.037 0.149 0.000 0.794 590 A CB 0.293 19.436 19.000 0.239 0.000 1.029 590 A HN 1.277 nan 8.150 nan 0.000 0.488 591 S N 0.509 116.324 115.700 0.192 0.000 2.454 591 S HA 0.372 4.837 4.470 -0.009 0.000 0.306 591 S C -0.349 174.402 174.600 0.252 0.000 1.100 591 S CA -0.583 57.732 58.200 0.192 0.000 1.087 591 S CB 0.787 64.094 63.200 0.179 0.000 1.019 591 S HN 0.754 nan 8.310 nan 0.000 0.480 592 E N 3.624 123.939 120.200 0.192 0.000 2.283 592 E HA 0.537 4.881 4.350 -0.009 0.000 0.278 592 E C -0.955 175.794 176.600 0.249 0.000 1.027 592 E CA -0.490 56.001 56.400 0.152 0.000 0.843 592 E CB 0.610 30.358 29.700 0.079 0.000 1.062 592 E HN 0.564 nan 8.360 nan 0.000 0.401 593 F N 1.268 121.279 119.950 0.103 0.000 2.685 593 F HA 0.595 5.117 4.527 -0.009 0.000 0.315 593 F C -1.466 174.398 175.800 0.106 0.000 1.126 593 F CA -1.248 56.800 58.000 0.079 0.000 0.950 593 F CB 1.278 40.311 39.000 0.056 0.000 1.360 593 F HN 0.218 nan 8.300 nan 0.000 0.469 594 K N 1.348 121.883 120.400 0.225 0.000 2.397 594 K HA 0.502 4.817 4.320 -0.009 0.000 0.253 594 K C -0.871 175.885 176.600 0.260 0.000 0.932 594 K CA -0.621 55.740 56.287 0.123 0.000 0.795 594 K CB 2.020 34.554 32.500 0.057 0.000 1.159 594 K HN 0.967 nan 8.250 nan 0.000 0.424 595 T N 0.516 115.226 114.554 0.259 0.000 2.868 595 T HA 0.144 4.488 4.350 -0.009 0.000 0.292 595 T C 0.329 175.104 174.700 0.126 0.000 1.028 595 T CA -0.636 61.605 62.100 0.235 0.000 1.059 595 T CB 0.827 69.840 68.868 0.242 0.000 0.991 595 T HN 0.544 nan 8.240 nan 0.000 0.531 596 Q N 2.081 121.932 119.800 0.085 0.000 2.421 596 Q HA 0.252 4.587 4.340 -0.009 0.000 0.255 596 Q C -2.020 174.014 176.000 0.056 0.000 1.013 596 Q CA -1.642 54.190 55.803 0.048 0.000 0.895 596 Q CB 0.223 28.975 28.738 0.023 0.000 1.271 596 Q HN 0.546 nan 8.270 nan 0.000 0.460 597 P HA 0.034 nan 4.420 nan 0.000 0.274 597 P C -0.436 176.885 177.300 0.036 0.000 1.256 597 P CA -0.263 62.858 63.100 0.035 0.000 0.795 597 P CB 0.588 32.302 31.700 0.023 0.000 1.038 598 V N 1.514 121.447 119.914 0.033 0.000 2.843 598 V HA 0.179 4.294 4.120 -0.009 0.000 0.305 598 V C 0.585 176.694 176.094 0.024 0.000 1.065 598 V CA 1.168 63.486 62.300 0.030 0.000 1.116 598 V CB -0.057 31.782 31.823 0.027 0.000 0.968 598 V HN 0.807 nan 8.190 nan 0.000 0.487 599 Q N 0.000 119.814 119.800 0.024 0.000 2.315 599 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 599 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 599 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 599 Q HN 0.000 nan 8.270 nan 0.000 0.481