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 1zm2_1_D DATA FIRST_RESID 399 DATA SEQUENCE EFLGDGGDVS FSTRGTQNWT VERLLQAHRQ LEERGYVFVG YHGTFLEAAQ DATA SEQUENCE SIVFGGVRAR SQDLDAIWRG FYIAGDPALA YGYAQDQEPD ARGRIRNGAL DATA SEQUENCE LRVYVPRSSL PGFYRTSLTL AAPEAAGEVE RLIGHPLPLR LDAITGPEEE DATA SEQUENCE GGRLETILGW PLAERTVVIP SAIPTDPRNV GGDLDPSSIP DKEQAISALP DATA SEQUENCE DYASQPG 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 399 E HA 0.000 nan 4.350 nan 0.000 0.291 399 E C 0.000 176.361 176.600 -0.399 0.000 1.382 399 E CA 0.000 56.247 56.400 -0.254 0.000 0.976 399 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 400 F N 1.257 121.161 119.950 -0.078 0.000 2.764 400 F HA 0.334 4.861 4.527 0.000 0.000 0.310 400 F C 1.317 177.091 175.800 -0.043 0.000 1.124 400 F CA -0.138 57.798 58.000 -0.106 0.000 1.252 400 F CB 0.865 39.738 39.000 -0.211 0.000 1.010 400 F HN 0.557 nan 8.300 nan 0.000 0.518 401 L N -0.002 121.317 121.223 0.160 0.000 2.653 401 L HA 0.434 4.774 4.340 0.000 0.000 0.231 401 L C 1.207 178.235 176.870 0.263 0.000 1.153 401 L CA 0.075 55.075 54.840 0.267 0.000 0.933 401 L CB -0.550 41.632 42.059 0.204 0.000 1.175 401 L HN 0.298 nan 8.230 nan 0.000 0.473 402 G N 1.228 110.102 108.800 0.123 0.000 2.796 402 G HA2 -0.229 3.731 3.960 0.000 0.000 0.226 402 G HA3 -0.229 3.731 3.960 0.000 0.000 0.226 402 G C -1.068 173.864 174.900 0.053 0.000 1.381 402 G CA -0.212 44.917 45.100 0.049 0.000 0.867 402 G HN 0.406 nan 8.290 nan 0.000 0.552 403 D N -0.945 119.467 120.400 0.020 0.000 2.340 403 D HA 0.739 5.379 4.640 0.000 0.000 0.240 403 D C 0.472 176.789 176.300 0.028 0.000 1.001 403 D CA 0.006 54.022 54.000 0.028 0.000 0.888 403 D CB 1.600 42.406 40.800 0.010 0.000 1.310 403 D HN 2.090 nan 8.370 nan 0.000 0.474 404 G N -0.126 108.699 108.800 0.041 0.000 2.327 404 G HA2 0.523 4.483 3.960 0.000 0.000 0.234 404 G HA3 0.523 4.483 3.960 0.000 0.000 0.234 404 G C 0.311 175.246 174.900 0.060 0.000 1.884 404 G CA 0.146 45.270 45.100 0.040 0.000 1.132 404 G HN 1.394 nan 8.290 nan 0.000 0.633 405 G N 0.813 109.644 108.800 0.051 0.000 2.880 405 G HA2 0.054 4.014 3.960 0.000 0.000 0.686 405 G HA3 0.054 4.014 3.960 0.000 0.000 0.686 405 G C -0.043 174.900 174.900 0.071 0.000 1.505 405 G CA -0.052 45.079 45.100 0.051 0.000 1.057 405 G HN 0.937 nan 8.290 nan 0.000 0.599 406 D N -0.134 120.296 120.400 0.051 0.000 2.571 406 D HA 0.181 4.821 4.640 0.000 0.000 0.231 406 D C 0.876 177.211 176.300 0.058 0.000 1.133 406 D CA 0.534 54.565 54.000 0.050 0.000 0.862 406 D CB 1.180 41.978 40.800 -0.003 0.000 1.179 406 D HN 0.304 nan 8.370 nan 0.000 0.474 407 V N 2.076 122.048 119.914 0.095 0.000 2.481 407 V HA 0.396 4.516 4.120 0.000 0.000 0.286 407 V C 0.361 176.392 176.094 -0.105 0.000 1.042 407 V CA -0.240 62.079 62.300 0.032 0.000 0.928 407 V CB 1.589 33.429 31.823 0.028 0.000 0.986 407 V HN 0.745 nan 8.190 nan 0.000 0.462 408 S N 3.532 119.076 115.700 -0.260 0.000 2.550 408 S HA 0.750 5.220 4.470 0.000 0.000 0.270 408 S C -1.282 173.068 174.600 -0.416 0.000 1.145 408 S CA -0.757 57.232 58.200 -0.353 0.000 0.852 408 S CB 1.414 64.520 63.200 -0.157 0.000 1.119 408 S HN 0.223 nan 8.310 nan 0.000 0.465 409 F N 1.837 121.823 119.950 0.060 0.000 2.408 409 F HA 0.776 5.303 4.527 0.000 0.000 0.344 409 F C 0.939 176.767 175.800 0.047 0.000 1.112 409 F CA -0.336 57.693 58.000 0.048 0.000 1.096 409 F CB 1.765 40.795 39.000 0.050 0.000 1.129 409 F HN 0.784 nan 8.300 nan 0.000 0.486 410 S N 1.198 117.041 115.700 0.238 0.000 2.569 410 S HA 0.292 4.762 4.470 0.000 0.000 0.280 410 S C 0.599 175.274 174.600 0.126 0.000 1.111 410 S CA -0.427 57.861 58.200 0.147 0.000 0.887 410 S CB 1.812 65.072 63.200 0.100 0.000 1.095 410 S HN 0.659 nan 8.310 nan 0.000 0.476 411 T N 1.638 116.248 114.554 0.094 0.000 2.881 411 T HA -0.037 4.313 4.350 0.000 0.000 0.270 411 T C 1.628 176.368 174.700 0.067 0.000 1.068 411 T CA 1.507 63.650 62.100 0.071 0.000 1.131 411 T CB -0.353 68.548 68.868 0.055 0.000 0.871 411 T HN 0.602 nan 8.240 nan 0.000 0.479 412 R N -0.259 120.283 120.500 0.071 0.000 2.299 412 R HA 0.271 4.611 4.340 0.000 0.000 0.197 412 R C 0.660 177.008 176.300 0.081 0.000 0.971 412 R CA 0.546 56.686 56.100 0.066 0.000 1.030 412 R CB 0.072 30.406 30.300 0.058 0.000 0.932 412 R HN 0.435 nan 8.270 nan 0.000 0.477 413 G N -0.919 107.942 108.800 0.102 0.000 2.362 413 G HA2 -0.156 3.804 3.960 0.000 0.000 0.656 413 G HA3 -0.156 3.804 3.960 0.000 0.000 0.656 413 G C -1.009 173.986 174.900 0.159 0.000 1.376 413 G CA -0.917 44.258 45.100 0.126 0.000 0.971 413 G HN 0.013 nan 8.290 nan 0.000 0.636 414 T N 2.683 117.358 114.554 0.202 0.000 2.814 414 T HA 0.428 4.779 4.350 0.000 0.000 0.297 414 T C 0.383 175.176 174.700 0.156 0.000 0.956 414 T CA -0.096 62.129 62.100 0.208 0.000 1.123 414 T CB 1.017 70.033 68.868 0.247 0.000 0.902 414 T HN 0.502 nan 8.240 nan 0.000 0.528 415 Q N 3.027 122.874 119.800 0.079 0.000 2.288 415 Q HA 0.171 4.511 4.340 0.000 0.000 0.254 415 Q C 0.334 176.411 176.000 0.128 0.000 0.932 415 Q CA -0.244 55.610 55.803 0.084 0.000 0.902 415 Q CB 0.426 29.185 28.738 0.035 0.000 1.203 415 Q HN 0.622 nan 8.270 nan 0.000 0.415 416 N N 2.151 120.939 118.700 0.146 0.000 2.608 416 N HA -0.206 4.534 4.740 0.000 0.000 0.273 416 N C -1.265 174.446 175.510 0.336 0.000 1.133 416 N CA 0.725 53.878 53.050 0.172 0.000 0.726 416 N CB -0.546 38.021 38.487 0.133 0.000 0.890 416 N HN 0.767 nan 8.380 nan 0.000 0.548 417 W N 1.776 123.096 121.300 0.034 0.000 1.768 417 W HA 0.052 4.712 4.660 -0.000 0.000 0.306 417 W C -0.183 176.367 176.519 0.052 0.000 1.025 417 W CA -0.162 57.211 57.345 0.046 0.000 0.993 417 W CB 0.135 29.635 29.460 0.066 0.000 0.966 417 W HN 0.218 nan 8.180 nan 0.000 0.285 418 T N -1.590 112.858 114.554 -0.177 0.000 2.732 418 T HA 0.243 4.593 4.350 0.000 0.000 0.287 418 T C 1.020 175.526 174.700 -0.324 0.000 0.993 418 T CA -0.298 61.702 62.100 -0.168 0.000 0.966 418 T CB 1.712 70.511 68.868 -0.115 0.000 1.047 418 T HN 0.017 nan 8.240 nan 0.000 0.527 419 V N 0.981 120.787 119.914 -0.180 0.000 2.379 419 V HA -0.080 4.040 4.120 0.000 0.000 0.245 419 V C 2.895 178.864 176.094 -0.208 0.000 1.044 419 V CA 1.502 63.698 62.300 -0.173 0.000 1.036 419 V CB -0.879 30.895 31.823 -0.081 0.000 0.664 419 V HN 0.811 nan 8.190 nan 0.000 0.453 420 E N 0.300 120.401 120.200 -0.164 0.000 2.171 420 E HA -0.264 4.086 4.350 0.000 0.000 0.197 420 E C 2.284 178.764 176.600 -0.200 0.000 0.997 420 E CA 1.317 57.632 56.400 -0.142 0.000 0.810 420 E CB -0.284 29.357 29.700 -0.099 0.000 0.738 420 E HN 0.536 nan 8.360 nan 0.000 0.467 421 R N 0.470 120.780 120.500 -0.317 0.000 2.119 421 R HA 0.026 4.366 4.340 0.000 0.000 0.222 421 R C 2.522 178.497 176.300 -0.542 0.000 1.088 421 R CA 0.307 56.161 56.100 -0.409 0.000 0.984 421 R CB -0.149 29.850 30.300 -0.503 0.000 0.884 421 R HN 0.152 nan 8.270 nan 0.000 0.447 422 L N 1.012 121.833 121.223 -0.670 0.000 2.017 422 L HA -0.187 4.153 4.340 0.000 0.000 0.208 422 L C 2.077 178.852 176.870 -0.159 0.000 1.073 422 L CA 1.533 56.095 54.840 -0.463 0.000 0.745 422 L CB -0.359 41.524 42.059 -0.293 0.000 0.894 422 L HN 0.349 nan 8.230 nan 0.000 0.432 423 L N -0.440 120.698 121.223 -0.142 0.000 2.079 423 L HA -0.300 4.040 4.340 0.000 0.000 0.210 423 L C 2.654 179.524 176.870 -0.001 0.000 1.081 423 L CA 1.735 56.546 54.840 -0.047 0.000 0.752 423 L CB -0.679 41.343 42.059 -0.061 0.000 0.896 423 L HN 0.520 nan 8.230 nan 0.000 0.433 424 Q N 0.227 119.991 119.800 -0.060 0.000 2.083 424 Q HA -0.171 4.169 4.340 0.000 0.000 0.198 424 Q C 2.254 178.248 176.000 -0.009 0.000 0.969 424 Q CA 1.560 57.342 55.803 -0.035 0.000 0.838 424 Q CB 0.003 28.704 28.738 -0.061 0.000 0.900 424 Q HN 0.481 nan 8.270 nan 0.000 0.436 425 A N -0.202 122.605 122.820 -0.023 0.000 2.014 425 A HA -0.185 4.135 4.320 0.000 0.000 0.218 425 A C 1.697 179.284 177.584 0.004 0.000 1.163 425 A CA 1.487 53.539 52.037 0.026 0.000 0.652 425 A CB -0.714 18.347 19.000 0.102 0.000 0.808 425 A HN 0.627 nan 8.150 nan 0.000 0.449 426 H N -0.251 118.785 119.070 -0.057 0.000 2.261 426 H HA -0.036 4.520 4.556 0.000 0.000 0.301 426 H C 2.267 177.584 175.328 -0.019 0.000 1.067 426 H CA 2.046 58.067 56.048 -0.046 0.000 1.297 426 H CB -0.206 29.568 29.762 0.020 0.000 1.377 426 H HN 0.348 nan 8.280 nan 0.000 0.492 427 R N 0.143 120.641 120.500 -0.003 0.000 2.143 427 R HA -0.246 4.094 4.340 0.000 0.000 0.239 427 R C 2.444 178.709 176.300 -0.059 0.000 1.126 427 R CA 2.464 58.540 56.100 -0.041 0.000 0.927 427 R CB -0.378 29.934 30.300 0.019 0.000 0.860 427 R HN 0.603 nan 8.270 nan 0.000 0.433 428 Q N 0.004 119.797 119.800 -0.013 0.000 2.325 428 Q HA -0.202 4.138 4.340 0.000 0.000 0.211 428 Q C 2.115 178.155 176.000 0.067 0.000 0.988 428 Q CA 1.242 57.065 55.803 0.032 0.000 0.887 428 Q CB -0.136 28.632 28.738 0.051 0.000 0.915 428 Q HN 0.441 nan 8.270 nan 0.000 0.440 429 L N -0.094 121.098 121.223 -0.052 0.000 2.270 429 L HA -0.082 4.258 4.340 0.000 0.000 0.210 429 L C 2.062 178.953 176.870 0.033 0.000 1.104 429 L CA 0.611 55.394 54.840 -0.094 0.000 0.804 429 L CB 0.029 41.767 42.059 -0.535 0.000 0.937 429 L HN 0.204 nan 8.230 nan 0.000 0.450 430 E N 0.024 120.185 120.200 -0.065 0.000 2.076 430 E HA -0.174 4.176 4.350 0.000 0.000 0.190 430 E C 1.802 178.416 176.600 0.023 0.000 0.979 430 E CA 0.847 57.232 56.400 -0.026 0.000 0.807 430 E CB 0.113 29.752 29.700 -0.102 0.000 0.761 430 E HN 0.529 nan 8.360 nan 0.000 0.454 431 E N 0.551 120.766 120.200 0.026 0.000 2.265 431 E HA -0.123 4.227 4.350 0.000 0.000 0.196 431 E C 1.750 178.392 176.600 0.070 0.000 0.996 431 E CA 0.486 56.909 56.400 0.039 0.000 0.832 431 E CB 0.048 29.769 29.700 0.034 0.000 0.756 431 E HN 0.013 nan 8.360 nan 0.000 0.491 432 R N -0.133 120.448 120.500 0.135 0.000 2.317 432 R HA 0.073 4.413 4.340 0.000 0.000 0.208 432 R C 0.902 177.259 176.300 0.097 0.000 0.914 432 R CA 0.649 56.864 56.100 0.191 0.000 1.060 432 R CB 0.596 31.150 30.300 0.424 0.000 1.015 432 R HN 0.291 nan 8.270 nan 0.000 0.498 433 G N 0.885 109.716 108.800 0.051 0.000 2.203 433 G HA2 -0.273 3.687 3.960 0.000 0.000 0.231 433 G HA3 -0.273 3.687 3.960 0.000 0.000 0.231 433 G C -0.602 174.202 174.900 -0.160 0.000 1.058 433 G CA -0.272 44.789 45.100 -0.065 0.000 0.781 433 G HN 0.275 nan 8.290 nan 0.000 0.496 434 Y N -1.722 118.564 120.300 -0.025 0.000 2.509 434 Y HA 0.716 5.266 4.550 0.000 0.000 0.341 434 Y C 0.306 176.246 175.900 0.067 0.000 1.038 434 Y CA -0.896 57.200 58.100 -0.006 0.000 1.089 434 Y CB 2.506 40.921 38.460 -0.075 0.000 1.241 434 Y HN 0.378 nan 8.280 nan 0.000 0.468 435 V N 3.994 124.073 119.914 0.275 0.000 2.789 435 V HA 0.469 4.589 4.120 0.000 0.000 0.311 435 V C -1.350 174.822 176.094 0.130 0.000 1.073 435 V CA -1.043 61.368 62.300 0.185 0.000 0.921 435 V CB 1.474 33.306 31.823 0.015 0.000 1.009 435 V HN 0.605 nan 8.190 nan 0.000 0.426 436 F N 6.456 126.288 119.950 -0.196 0.000 2.495 436 F HA 0.460 4.987 4.527 0.000 0.000 0.365 436 F C 0.780 176.382 175.800 -0.331 0.000 1.090 436 F CA 0.650 58.249 58.000 -0.669 0.000 1.235 436 F CB 1.588 40.183 39.000 -0.674 0.000 1.119 436 F HN 0.403 nan 8.300 nan 0.000 0.562 437 V N 2.575 121.937 119.914 -0.921 0.000 3.604 437 V HA 0.735 4.855 4.120 0.000 0.000 0.277 437 V C 0.671 176.276 176.094 -0.815 0.000 1.399 437 V CA 0.473 62.386 62.300 -0.645 0.000 1.034 437 V CB -0.344 31.350 31.823 -0.215 0.000 0.824 437 V HN 1.232 nan 8.190 nan 0.000 0.439 438 G N -1.011 106.943 108.800 -1.411 0.000 2.324 438 G HA2 0.402 4.362 3.960 0.000 0.000 0.293 438 G HA3 0.402 4.362 3.960 0.000 0.000 0.293 438 G C -2.094 172.554 174.900 -0.421 0.000 1.297 438 G CA -0.708 43.881 45.100 -0.852 0.000 0.853 438 G HN 0.065 nan 8.290 nan 0.000 0.535 439 Y N -0.321 120.008 120.300 0.048 0.000 2.457 439 Y HA 0.751 5.301 4.550 0.000 0.000 0.333 439 Y C 0.270 176.243 175.900 0.121 0.000 1.119 439 Y CA -0.286 57.918 58.100 0.174 0.000 1.143 439 Y CB 2.319 40.895 38.460 0.192 0.000 1.230 439 Y HN 0.811 nan 8.280 nan 0.000 0.469 440 H N 0.081 119.265 119.070 0.190 0.000 2.934 440 H HA 0.583 5.139 4.556 0.000 0.000 0.340 440 H C -0.720 174.612 175.328 0.008 0.000 1.008 440 H CA -0.693 55.350 56.048 -0.007 0.000 1.317 440 H CB 1.192 30.918 29.762 -0.060 0.000 1.670 440 H HN 0.836 nan 8.280 nan 0.000 0.516 441 G N 2.921 111.472 108.800 -0.416 0.000 2.356 441 G HA2 0.512 4.472 3.960 0.000 0.000 0.322 441 G HA3 0.512 4.472 3.960 0.000 0.000 0.322 441 G C -0.759 173.891 174.900 -0.416 0.000 1.125 441 G CA -0.097 44.832 45.100 -0.285 0.000 0.885 441 G HN 0.690 nan 8.290 nan 0.000 0.467 442 T N 0.076 114.468 114.554 -0.270 0.000 2.637 442 T HA 0.627 4.977 4.350 0.000 0.000 0.303 442 T C -1.357 173.251 174.700 -0.153 0.000 1.288 442 T CA -0.663 61.293 62.100 -0.240 0.000 1.040 442 T CB 0.548 69.235 68.868 -0.300 0.000 1.644 442 T HN 0.679 nan 8.240 nan 0.000 0.480 443 F N 1.706 121.627 119.950 -0.049 0.000 2.397 443 F HA 0.598 5.125 4.527 0.000 0.000 0.331 443 F C 1.583 177.354 175.800 -0.048 0.000 1.090 443 F CA -1.187 56.785 58.000 -0.046 0.000 1.065 443 F CB 0.117 39.111 39.000 -0.010 0.000 1.184 443 F HN 0.485 nan 8.300 nan 0.000 0.499 444 L N 0.275 121.613 121.223 0.192 0.000 2.064 444 L HA -0.327 4.013 4.340 0.000 0.000 0.234 444 L C 2.313 179.304 176.870 0.202 0.000 1.103 444 L CA 2.252 57.182 54.840 0.151 0.000 0.824 444 L CB -0.789 41.387 42.059 0.196 0.000 0.919 444 L HN 0.740 nan 8.230 nan 0.000 0.447 445 E N -0.141 120.284 120.200 0.375 0.000 2.038 445 E HA -0.200 4.150 4.350 0.000 0.000 0.195 445 E C 2.179 178.863 176.600 0.141 0.000 1.000 445 E CA 1.513 58.105 56.400 0.320 0.000 0.803 445 E CB -0.450 29.505 29.700 0.425 0.000 0.750 445 E HN 0.531 nan 8.360 nan 0.000 0.448 446 A N 1.321 124.002 122.820 -0.231 0.000 1.849 446 A HA -0.220 4.100 4.320 0.000 0.000 0.217 446 A C 2.380 179.855 177.584 -0.182 0.000 1.202 446 A CA 2.626 54.389 52.037 -0.457 0.000 0.629 446 A CB -1.373 16.899 19.000 -1.213 0.000 0.834 446 A HN 0.307 nan 8.150 nan 0.000 0.447 447 A N -0.872 121.789 122.820 -0.266 0.000 1.870 447 A HA -0.402 3.918 4.320 0.000 0.000 0.219 447 A C 2.114 179.766 177.584 0.113 0.000 1.286 447 A CA 3.304 55.170 52.037 -0.286 0.000 0.682 447 A CB -1.223 17.206 19.000 -0.951 0.000 0.844 447 A HN 0.725 nan 8.150 nan 0.000 0.460 448 Q N -0.264 119.801 119.800 0.442 0.000 2.007 448 Q HA -0.285 4.055 4.340 0.000 0.000 0.214 448 Q C 2.207 178.479 176.000 0.453 0.000 1.031 448 Q CA 3.414 59.610 55.803 0.654 0.000 0.886 448 Q CB -0.960 28.038 28.738 0.433 0.000 0.992 448 Q HN 0.654 nan 8.270 nan 0.000 0.415 449 S N -0.878 114.974 115.700 0.254 0.000 2.401 449 S HA -0.259 4.212 4.470 0.000 0.000 0.236 449 S C 1.880 176.581 174.600 0.168 0.000 1.058 449 S CA 1.989 60.299 58.200 0.183 0.000 1.151 449 S CB -0.700 62.566 63.200 0.109 0.000 1.049 449 S HN 0.487 nan 8.310 nan 0.000 0.432 450 I N 0.853 121.489 120.570 0.110 0.000 2.087 450 I HA -0.183 3.987 4.170 0.000 0.000 0.240 450 I C 2.205 178.341 176.117 0.033 0.000 1.054 450 I CA 1.579 62.909 61.300 0.051 0.000 1.311 450 I CB -0.487 37.537 38.000 0.040 0.000 1.024 450 I HN 0.228 nan 8.210 nan 0.000 0.402 451 V N -0.040 119.905 119.914 0.052 0.000 3.241 451 V HA -0.151 3.969 4.120 0.000 0.000 0.269 451 V C -0.022 175.781 176.094 -0.486 0.000 1.151 451 V CA 1.161 63.338 62.300 -0.205 0.000 1.158 451 V CB -0.828 30.854 31.823 -0.235 0.000 0.764 451 V HN 0.223 nan 8.190 nan 0.000 0.508 452 F N -0.468 119.517 119.950 0.059 0.000 2.959 452 F HA 0.670 5.197 4.527 0.000 0.000 0.379 452 F C 0.750 176.570 175.800 0.034 0.000 1.215 452 F CA 0.237 58.260 58.000 0.038 0.000 1.190 452 F CB 1.476 40.493 39.000 0.027 0.000 1.574 452 F HN -0.065 nan 8.300 nan 0.000 0.575 453 G N 0.491 109.383 108.800 0.152 0.000 2.421 453 G HA2 0.249 4.209 3.960 0.000 0.000 0.188 453 G HA3 0.249 4.209 3.960 0.000 0.000 0.188 453 G C 0.471 175.403 174.900 0.052 0.000 1.001 453 G CA 0.008 45.169 45.100 0.101 0.000 0.693 453 G HN 1.476 nan 8.290 nan 0.000 0.479 454 G N -0.839 107.980 108.800 0.033 0.000 2.881 454 G HA2 0.162 4.122 3.960 0.000 0.000 0.681 454 G HA3 0.162 4.122 3.960 0.000 0.000 0.681 454 G C 0.264 175.134 174.900 -0.049 0.000 1.567 454 G CA 0.005 45.093 45.100 -0.019 0.000 1.013 454 G HN 1.540 nan 8.290 nan 0.000 0.580 455 V N 1.995 121.829 119.914 -0.134 0.000 2.681 455 V HA 0.240 4.360 4.120 0.000 0.000 0.306 455 V C 1.157 177.193 176.094 -0.096 0.000 1.077 455 V CA 1.079 63.246 62.300 -0.223 0.000 1.224 455 V CB 0.279 31.748 31.823 -0.590 0.000 0.879 455 V HN 0.843 nan 8.190 nan 0.000 0.494 456 R N 2.766 123.243 120.500 -0.037 0.000 2.515 456 R HA 0.597 4.937 4.340 0.000 0.000 0.278 456 R C -0.434 175.737 176.300 -0.214 0.000 1.107 456 R CA -0.474 55.594 56.100 -0.053 0.000 0.945 456 R CB 1.885 32.152 30.300 -0.054 0.000 1.219 456 R HN 0.852 nan 8.270 nan 0.000 0.434 457 A N 2.745 125.295 122.820 -0.450 0.000 2.406 457 A HA 0.461 4.781 4.320 0.000 0.000 0.243 457 A C -0.218 177.048 177.584 -0.530 0.000 1.082 457 A CA 0.089 51.455 52.037 -1.117 0.000 0.786 457 A CB 0.419 18.552 19.000 -1.445 0.000 1.029 457 A HN 0.746 nan 8.150 nan 0.000 0.495 458 R N 0.713 120.937 120.500 -0.461 0.000 2.659 458 R HA 0.343 4.683 4.340 0.000 0.000 0.290 458 R C -0.918 175.272 176.300 -0.183 0.000 1.253 458 R CA -0.164 55.794 56.100 -0.236 0.000 1.010 458 R CB 1.397 31.613 30.300 -0.141 0.000 1.236 458 R HN 0.894 nan 8.270 nan 0.000 0.413 459 S N 2.264 117.873 115.700 -0.152 0.000 3.430 459 S HA -0.151 4.319 4.470 0.000 0.000 0.442 459 S C -0.018 174.523 174.600 -0.098 0.000 0.845 459 S CA 0.698 58.839 58.200 -0.098 0.000 1.357 459 S CB -0.776 62.389 63.200 -0.058 0.000 0.925 459 S HN 0.518 nan 8.310 nan 0.000 0.642 460 Q N 1.075 120.804 119.800 -0.117 0.000 2.193 460 Q HA 0.356 4.696 4.340 0.000 0.000 0.246 460 Q C 0.144 176.140 176.000 -0.006 0.000 0.959 460 Q CA -0.737 55.025 55.803 -0.068 0.000 0.904 460 Q CB 0.695 29.370 28.738 -0.104 0.000 1.238 460 Q HN 0.571 nan 8.270 nan 0.000 0.469 461 D N 1.571 121.995 120.400 0.040 0.000 2.359 461 D HA 0.050 4.690 4.640 0.000 0.000 0.250 461 D C 0.670 177.002 176.300 0.053 0.000 1.264 461 D CA 0.032 54.059 54.000 0.045 0.000 0.911 461 D CB 0.282 41.121 40.800 0.064 0.000 1.056 461 D HN 0.430 nan 8.370 nan 0.000 0.499 462 L N 2.603 123.845 121.223 0.031 0.000 2.642 462 L HA -0.058 4.282 4.340 0.000 0.000 0.236 462 L C 0.884 177.774 176.870 0.033 0.000 1.169 462 L CA 0.524 55.382 54.840 0.030 0.000 0.851 462 L CB -0.077 41.989 42.059 0.012 0.000 0.968 462 L HN 0.330 nan 8.230 nan 0.000 0.453 463 D N 0.239 120.664 120.400 0.042 0.000 2.389 463 D HA 0.126 4.766 4.640 0.000 0.000 0.206 463 D C 1.043 177.377 176.300 0.058 0.000 1.055 463 D CA 0.193 54.217 54.000 0.040 0.000 0.856 463 D CB 0.561 41.383 40.800 0.037 0.000 0.957 463 D HN 0.177 nan 8.370 nan 0.000 0.509 464 A N 2.286 125.155 122.820 0.083 0.000 2.396 464 A HA 0.173 4.493 4.320 0.000 0.000 0.279 464 A C 1.455 179.102 177.584 0.105 0.000 1.165 464 A CA -0.291 51.821 52.037 0.125 0.000 0.824 464 A CB -0.100 18.997 19.000 0.162 0.000 1.100 464 A HN 0.151 nan 8.150 nan 0.000 0.516 465 I N -0.649 119.959 120.570 0.064 0.000 3.059 465 I HA 0.034 4.204 4.170 0.000 0.000 0.270 465 I C 0.330 176.306 176.117 -0.236 0.000 1.238 465 I CA 0.530 61.759 61.300 -0.118 0.000 1.478 465 I CB -0.869 36.978 38.000 -0.255 0.000 1.097 465 I HN 0.696 nan 8.210 nan 0.000 0.455 466 W N 4.174 125.533 121.300 0.097 0.000 2.937 466 W HA 0.367 5.027 4.660 0.000 0.000 0.435 466 W C 0.732 177.361 176.519 0.184 0.000 0.912 466 W CA -0.748 56.662 57.345 0.108 0.000 2.209 466 W CB -0.218 29.328 29.460 0.144 0.000 1.144 466 W HN 0.080 nan 8.180 nan 0.000 0.762 467 R N 0.634 121.325 120.500 0.318 0.000 2.594 467 R HA 0.773 5.113 4.340 0.000 0.000 0.272 467 R C 0.459 176.893 176.300 0.223 0.000 1.074 467 R CA 0.292 56.646 56.100 0.423 0.000 1.105 467 R CB 0.772 31.357 30.300 0.474 0.000 1.008 467 R HN 0.091 nan 8.270 nan 0.000 0.472 468 G N 1.207 110.066 108.800 0.099 0.000 2.324 468 G HA2 0.174 4.134 3.960 0.000 0.000 0.293 468 G HA3 0.174 4.134 3.960 0.000 0.000 0.293 468 G C -2.058 172.353 174.900 -0.815 0.000 1.297 468 G CA -0.934 43.581 45.100 -0.976 0.000 0.853 468 G HN 0.477 nan 8.290 nan 0.000 0.535 469 F N 1.650 120.904 119.950 -1.159 0.000 2.371 469 F HA 0.708 5.235 4.527 0.000 0.000 0.363 469 F C -0.593 175.039 175.800 -0.279 0.000 1.122 469 F CA -1.330 56.293 58.000 -0.628 0.000 1.129 469 F CB 0.385 38.997 39.000 -0.646 0.000 1.173 469 F HN 0.343 nan 8.300 nan 0.000 0.489 470 Y N 7.193 127.181 120.300 -0.520 0.000 2.359 470 Y HA 0.461 5.011 4.550 0.000 0.000 0.334 470 Y C 0.502 176.129 175.900 -0.455 0.000 1.058 470 Y CA -0.484 57.383 58.100 -0.388 0.000 1.244 470 Y CB 0.560 38.852 38.460 -0.280 0.000 1.187 470 Y HN 0.541 nan 8.280 nan 0.000 0.510 471 I N -0.130 120.337 120.570 -0.171 0.000 3.343 471 I HA 1.065 5.235 4.170 0.000 0.000 0.315 471 I C -1.277 174.831 176.117 -0.014 0.000 1.153 471 I CA -1.501 59.746 61.300 -0.088 0.000 0.952 471 I CB 2.427 40.390 38.000 -0.062 0.000 1.287 471 I HN 0.474 nan 8.210 nan 0.000 0.472 472 A N 0.548 123.399 122.820 0.051 0.000 2.547 472 A HA 0.656 4.976 4.320 0.000 0.000 0.297 472 A C 0.301 177.973 177.584 0.147 0.000 1.056 472 A CA -0.107 51.983 52.037 0.088 0.000 0.688 472 A CB 1.159 20.222 19.000 0.105 0.000 1.282 472 A HN 1.129 nan 8.150 nan 0.000 0.400 473 G N 0.231 109.097 108.800 0.109 0.000 2.422 473 G HA2 -0.024 3.936 3.960 0.000 0.000 0.218 473 G HA3 -0.024 3.936 3.960 0.000 0.000 0.218 473 G C 0.376 175.451 174.900 0.292 0.000 1.146 473 G CA 1.174 46.355 45.100 0.135 0.000 0.769 473 G HN 0.737 nan 8.290 nan 0.000 0.547 474 D N 0.550 121.071 120.400 0.202 0.000 2.317 474 D HA 0.185 4.825 4.640 0.000 0.000 0.252 474 D C -0.783 175.591 176.300 0.124 0.000 1.174 474 D CA -2.395 51.701 54.000 0.161 0.000 0.866 474 D CB 2.004 42.856 40.800 0.088 0.000 1.127 474 D HN 0.046 nan 8.370 nan 0.000 0.467 475 P HA -0.187 nan 4.420 nan 0.000 0.216 475 P C 1.125 178.385 177.300 -0.067 0.000 1.153 475 P CA 1.184 64.072 63.100 -0.353 0.000 0.848 475 P CB 0.161 31.389 31.700 -0.786 0.000 0.787 476 A N 0.450 123.242 122.820 -0.047 0.000 1.903 476 A HA -0.230 4.090 4.320 0.000 0.000 0.219 476 A C 2.295 179.918 177.584 0.066 0.000 1.191 476 A CA 2.226 54.246 52.037 -0.028 0.000 0.638 476 A CB -1.793 17.166 19.000 -0.067 0.000 0.823 476 A HN 0.219 nan 8.150 nan 0.000 0.451 477 L N -0.426 120.845 121.223 0.081 0.000 2.046 477 L HA -0.062 4.278 4.340 0.000 0.000 0.208 477 L C 2.630 179.644 176.870 0.239 0.000 1.077 477 L CA 2.377 57.300 54.840 0.139 0.000 0.747 477 L CB -0.988 41.148 42.059 0.129 0.000 0.896 477 L HN 0.358 nan 8.230 nan 0.000 0.432 478 A N -1.814 121.120 122.820 0.192 0.000 1.968 478 A HA -0.238 4.082 4.320 0.000 0.000 0.217 478 A C 2.259 179.983 177.584 0.232 0.000 1.169 478 A CA 1.300 53.448 52.037 0.185 0.000 0.638 478 A CB -1.094 17.979 19.000 0.121 0.000 0.812 478 A HN 0.607 nan 8.150 nan 0.000 0.446 479 Y N 1.118 121.441 120.300 0.040 0.000 2.151 479 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 479 Y C 2.347 178.256 175.900 0.014 0.000 1.166 479 Y CA 1.484 59.585 58.100 0.002 0.000 1.163 479 Y CB -0.759 37.677 38.460 -0.040 0.000 0.974 479 Y HN 0.257 nan 8.280 nan 0.000 0.511 480 G N -1.886 107.070 108.800 0.261 0.000 2.564 480 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 480 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 480 G C 0.760 175.549 174.900 -0.186 0.000 1.124 480 G CA 1.003 46.108 45.100 0.008 0.000 0.764 480 G HN 0.610 nan 8.290 nan 0.000 0.550 481 Y N -0.667 119.593 120.300 -0.067 0.000 2.481 481 Y HA 0.490 5.040 4.550 0.000 0.000 0.247 481 Y C 1.828 177.645 175.900 -0.138 0.000 1.151 481 Y CA -0.300 57.739 58.100 -0.101 0.000 1.238 481 Y CB 0.648 39.020 38.460 -0.148 0.000 1.179 481 Y HN 0.156 nan 8.280 nan 0.000 0.524 482 A N 1.820 124.602 122.820 -0.064 0.000 3.077 482 A HA 0.393 4.714 4.320 0.000 0.000 0.255 482 A C 0.059 177.574 177.584 -0.114 0.000 1.728 482 A CA -0.051 51.895 52.037 -0.153 0.000 1.383 482 A CB -1.138 17.674 19.000 -0.315 0.000 1.097 482 A HN 0.552 nan 8.150 nan 0.000 0.634 483 Q N -0.753 119.044 119.800 -0.006 0.000 2.633 483 Q HA 0.338 4.678 4.340 0.000 0.000 0.289 483 Q C -1.837 174.214 176.000 0.084 0.000 0.940 483 Q CA -1.121 54.694 55.803 0.019 0.000 0.785 483 Q CB 0.683 29.408 28.738 -0.021 0.000 1.467 483 Q HN 0.220 nan 8.270 nan 0.000 0.401 484 D N 1.173 121.599 120.400 0.045 0.000 2.414 484 D HA -0.000 4.640 4.640 0.000 0.000 0.242 484 D C -0.324 175.965 176.300 -0.019 0.000 1.129 484 D CA 0.338 54.325 54.000 -0.022 0.000 0.885 484 D CB 1.026 41.778 40.800 -0.080 0.000 1.198 484 D HN 0.504 nan 8.370 nan 0.000 0.437 485 Q N 0.843 120.624 119.800 -0.032 0.000 2.268 485 Q HA 0.149 4.489 4.340 0.000 0.000 0.289 485 Q C -0.535 175.442 176.000 -0.039 0.000 0.893 485 Q CA -0.104 55.691 55.803 -0.014 0.000 1.057 485 Q CB 0.484 29.240 28.738 0.030 0.000 1.173 485 Q HN 0.489 nan 8.270 nan 0.000 0.449 486 E N 0.289 120.453 120.200 -0.060 0.000 2.649 486 E HA 0.154 4.504 4.350 0.000 0.000 0.308 486 E C -2.782 173.780 176.600 -0.065 0.000 1.017 486 E CA -1.373 54.992 56.400 -0.059 0.000 0.848 486 E CB 1.158 30.817 29.700 -0.068 0.000 1.240 486 E HN -0.082 nan 8.360 nan 0.000 0.421 487 P HA 0.052 nan 4.420 nan 0.000 0.271 487 P C -0.600 176.673 177.300 -0.045 0.000 1.238 487 P CA 0.126 63.203 63.100 -0.040 0.000 0.794 487 P CB 0.638 32.322 31.700 -0.028 0.000 0.959 488 D N -1.263 119.116 120.400 -0.035 0.000 2.437 488 D HA 0.387 5.027 4.640 0.000 0.000 0.259 488 D C 1.354 177.640 176.300 -0.024 0.000 1.118 488 D CA -0.451 53.530 54.000 -0.033 0.000 1.017 488 D CB 0.733 41.518 40.800 -0.026 0.000 1.120 488 D HN 0.256 nan 8.370 nan 0.000 0.541 489 A N 0.849 123.657 122.820 -0.020 0.000 1.997 489 A HA -0.199 4.121 4.320 0.000 0.000 0.221 489 A C 1.548 179.125 177.584 -0.012 0.000 1.172 489 A CA 1.748 53.776 52.037 -0.015 0.000 0.645 489 A CB -0.789 18.203 19.000 -0.012 0.000 0.813 489 A HN 0.632 nan 8.150 nan 0.000 0.454 490 R N -1.283 119.211 120.500 -0.011 0.000 3.585 490 R HA 0.432 4.772 4.340 0.000 0.000 0.324 490 R C 0.872 177.167 176.300 -0.009 0.000 1.372 490 R CA 0.268 56.363 56.100 -0.008 0.000 1.291 490 R CB -0.948 29.349 30.300 -0.005 0.000 1.470 490 R HN 0.457 nan 8.270 nan 0.000 0.633 491 G N 2.005 110.798 108.800 -0.011 0.000 2.271 491 G HA2 -0.435 3.525 3.960 0.000 0.000 0.283 491 G HA3 -0.435 3.525 3.960 0.000 0.000 0.283 491 G C 0.232 175.125 174.900 -0.012 0.000 1.002 491 G CA 1.268 46.361 45.100 -0.012 0.000 0.701 491 G HN 0.726 nan 8.290 nan 0.000 0.528 492 R N -0.724 119.769 120.500 -0.011 0.000 2.459 492 R HA 0.714 5.054 4.340 0.000 0.000 0.281 492 R C -0.405 175.886 176.300 -0.015 0.000 1.050 492 R CA -0.881 55.214 56.100 -0.009 0.000 1.055 492 R CB 1.121 31.418 30.300 -0.005 0.000 1.045 492 R HN 0.163 nan 8.270 nan 0.000 0.495 493 I N 4.202 124.765 120.570 -0.012 0.000 2.466 493 I HA 0.250 4.420 4.170 0.000 0.000 0.279 493 I C 0.152 176.265 176.117 -0.007 0.000 1.033 493 I CA -1.001 60.289 61.300 -0.016 0.000 1.123 493 I CB 1.087 39.077 38.000 -0.017 0.000 1.237 493 I HN 0.714 nan 8.210 nan 0.000 0.460 494 R N 4.465 124.963 120.500 -0.003 0.000 2.577 494 R HA 0.372 4.712 4.340 0.000 0.000 0.269 494 R C -0.420 175.886 176.300 0.010 0.000 1.084 494 R CA -0.596 55.509 56.100 0.009 0.000 1.163 494 R CB 0.331 30.642 30.300 0.018 0.000 1.100 494 R HN 0.504 nan 8.270 nan 0.000 0.547 495 N N -0.382 118.322 118.700 0.008 0.000 2.326 495 N HA 0.205 4.945 4.740 0.000 0.000 0.239 495 N C 0.202 175.710 175.510 -0.004 0.000 1.301 495 N CA -0.050 52.991 53.050 -0.015 0.000 0.909 495 N CB 0.180 38.655 38.487 -0.020 0.000 1.156 495 N HN 0.755 nan 8.380 nan 0.000 0.462 496 G N -2.032 106.737 108.800 -0.052 0.000 3.264 496 G HA2 0.750 4.710 3.960 0.000 0.000 0.168 496 G HA3 0.750 4.710 3.960 0.000 0.000 0.168 496 G C -1.524 173.303 174.900 -0.121 0.000 1.145 496 G CA -0.200 44.872 45.100 -0.047 0.000 0.855 496 G HN 0.864 nan 8.290 nan 0.000 0.629 497 A N -1.270 121.429 122.820 -0.202 0.000 2.527 497 A HA 0.756 5.076 4.320 0.000 0.000 0.293 497 A C -1.428 176.031 177.584 -0.210 0.000 1.117 497 A CA -0.550 51.345 52.037 -0.237 0.000 0.723 497 A CB 1.360 20.083 19.000 -0.462 0.000 1.313 497 A HN 0.572 nan 8.150 nan 0.000 0.411 498 L N 1.647 122.803 121.223 -0.111 0.000 2.265 498 L HA 0.386 4.726 4.340 0.000 0.000 0.289 498 L C -1.286 175.649 176.870 0.110 0.000 1.033 498 L CA -0.731 54.111 54.840 0.004 0.000 0.814 498 L CB 1.145 43.234 42.059 0.050 0.000 1.203 498 L HN 0.536 nan 8.230 nan 0.000 0.423 499 L N 4.625 125.944 121.223 0.160 0.000 2.322 499 L HA 0.455 4.795 4.340 0.000 0.000 0.279 499 L C 0.183 177.270 176.870 0.360 0.000 1.036 499 L CA -0.220 54.750 54.840 0.216 0.000 0.807 499 L CB 1.502 43.670 42.059 0.182 0.000 1.226 499 L HN 0.435 nan 8.230 nan 0.000 0.433 500 R N 1.640 122.337 120.500 0.327 0.000 2.255 500 R HA 0.571 4.911 4.340 0.000 0.000 0.326 500 R C -1.120 175.368 176.300 0.313 0.000 0.986 500 R CA -0.658 55.632 56.100 0.317 0.000 0.847 500 R CB 1.395 31.888 30.300 0.321 0.000 1.111 500 R HN 0.321 nan 8.270 nan 0.000 0.452 501 V N 4.849 124.857 119.914 0.157 0.000 2.407 501 V HA 0.272 4.392 4.120 0.000 0.000 0.278 501 V C -0.676 175.368 176.094 -0.083 0.000 1.037 501 V CA -0.581 61.774 62.300 0.091 0.000 0.900 501 V CB 0.556 32.424 31.823 0.075 0.000 0.983 501 V HN 0.575 nan 8.190 nan 0.000 0.459 502 Y N 3.448 123.773 120.300 0.041 0.000 2.377 502 Y HA 0.696 5.246 4.550 0.000 0.000 0.339 502 Y C 0.241 176.167 175.900 0.043 0.000 1.011 502 Y CA -0.784 57.334 58.100 0.029 0.000 1.093 502 Y CB 2.173 40.586 38.460 -0.079 0.000 1.201 502 Y HN 0.566 nan 8.280 nan 0.000 0.455 503 V N 0.181 120.244 119.914 0.247 0.000 3.113 503 V HA 0.768 4.888 4.120 0.000 0.000 0.316 503 V C -3.058 173.218 176.094 0.304 0.000 1.125 503 V CA -3.552 58.903 62.300 0.258 0.000 1.026 503 V CB 2.113 34.046 31.823 0.183 0.000 1.080 503 V HN 0.458 nan 8.190 nan 0.000 0.444 504 P HA 0.350 nan 4.420 nan 0.000 0.276 504 P C 0.419 177.636 177.300 -0.138 0.000 1.235 504 P CA -0.131 62.803 63.100 -0.276 0.000 0.772 504 P CB 0.673 32.229 31.700 -0.240 0.000 0.871 505 R N 2.601 122.996 120.500 -0.176 0.000 2.139 505 R HA -0.152 4.188 4.340 0.000 0.000 0.243 505 R C 1.741 177.983 176.300 -0.097 0.000 1.145 505 R CA 2.095 58.127 56.100 -0.115 0.000 0.976 505 R CB -0.492 29.750 30.300 -0.097 0.000 0.866 505 R HN 0.568 nan 8.270 nan 0.000 0.449 506 S N -0.420 115.218 115.700 -0.104 0.000 2.584 506 S HA -0.086 4.384 4.470 0.000 0.000 0.240 506 S C 1.383 175.970 174.600 -0.022 0.000 0.975 506 S CA 1.178 59.340 58.200 -0.063 0.000 0.949 506 S CB -0.060 63.097 63.200 -0.071 0.000 0.761 506 S HN 0.398 nan 8.310 nan 0.000 0.536 507 S N -0.014 115.688 115.700 0.003 0.000 2.559 507 S HA 0.338 4.808 4.470 0.000 0.000 0.226 507 S C 1.380 176.077 174.600 0.162 0.000 1.000 507 S CA -0.367 57.888 58.200 0.092 0.000 0.948 507 S CB -0.588 62.708 63.200 0.160 0.000 0.870 507 S HN 0.449 nan 8.310 nan 0.000 0.497 508 L N 1.246 122.471 121.223 0.003 0.000 2.137 508 L HA -0.036 4.304 4.340 0.000 0.000 0.213 508 L C -0.836 176.043 176.870 0.015 0.000 1.085 508 L CA 1.306 56.096 54.840 -0.083 0.000 0.760 508 L CB -1.731 40.236 42.059 -0.152 0.000 0.893 508 L HN 0.276 nan 8.230 nan 0.000 0.434 509 P HA -0.150 nan 4.420 nan 0.000 0.219 509 P C 1.321 178.572 177.300 -0.082 0.000 1.146 509 P CA 1.588 64.663 63.100 -0.042 0.000 0.808 509 P CB -0.091 31.611 31.700 0.003 0.000 0.779 510 G N -2.695 106.127 108.800 0.037 0.000 3.042 510 G HA2 0.024 3.984 3.960 0.000 0.000 0.212 510 G HA3 0.024 3.984 3.960 0.000 0.000 0.212 510 G C -0.052 174.782 174.900 -0.110 0.000 1.166 510 G CA -0.124 45.006 45.100 0.050 0.000 0.767 510 G HN 0.121 nan 8.290 nan 0.000 0.546 511 F N 0.792 120.478 119.950 -0.441 0.000 2.411 511 F HA 0.599 5.126 4.527 0.000 0.000 0.350 511 F C -0.106 175.267 175.800 -0.711 0.000 1.114 511 F CA -1.024 56.643 58.000 -0.555 0.000 1.135 511 F CB 0.821 39.360 39.000 -0.767 0.000 1.120 511 F HN -0.020 nan 8.300 nan 0.000 0.495 512 Y N 1.700 121.894 120.300 -0.177 0.000 2.662 512 Y HA 0.770 5.320 4.550 0.000 0.000 0.335 512 Y C -0.193 175.710 175.900 0.005 0.000 1.066 512 Y CA -1.517 56.557 58.100 -0.044 0.000 1.116 512 Y CB 1.795 40.220 38.460 -0.058 0.000 1.308 512 Y HN 0.468 nan 8.280 nan 0.000 0.502 513 R N -0.700 119.955 120.500 0.258 0.000 2.764 513 R HA 0.893 5.233 4.340 0.000 0.000 0.270 513 R C -1.588 174.800 176.300 0.146 0.000 1.014 513 R CA -0.873 55.350 56.100 0.206 0.000 0.904 513 R CB 2.251 32.704 30.300 0.255 0.000 1.236 513 R HN 0.677 nan 8.270 nan 0.000 0.466 514 T N -1.118 113.501 114.554 0.109 0.000 2.802 514 T HA 0.221 4.571 4.350 0.000 0.000 0.311 514 T C -0.012 174.725 174.700 0.062 0.000 1.405 514 T CA -0.081 62.065 62.100 0.077 0.000 1.016 514 T CB 1.572 70.480 68.868 0.067 0.000 1.352 514 T HN 0.756 nan 8.240 nan 0.000 0.498 515 S N 1.487 117.215 115.700 0.046 0.000 2.517 515 S HA 0.360 4.830 4.470 0.000 0.000 0.214 515 S C 0.753 175.369 174.600 0.026 0.000 0.991 515 S CA -0.355 57.866 58.200 0.034 0.000 0.906 515 S CB -0.425 62.792 63.200 0.028 0.000 0.789 515 S HN 0.597 nan 8.310 nan 0.000 0.513 516 L N 3.560 124.801 121.223 0.029 0.000 2.456 516 L HA 0.235 4.575 4.340 0.000 0.000 0.272 516 L C 1.026 177.899 176.870 0.005 0.000 1.189 516 L CA -0.366 54.485 54.840 0.019 0.000 0.846 516 L CB 0.557 42.633 42.059 0.029 0.000 1.111 516 L HN 0.315 nan 8.230 nan 0.000 0.475 517 T N 0.209 114.756 114.554 -0.012 0.000 2.926 517 T HA 0.144 4.494 4.350 0.000 0.000 0.307 517 T C 1.163 175.817 174.700 -0.076 0.000 1.059 517 T CA -0.603 61.476 62.100 -0.035 0.000 1.122 517 T CB 0.651 69.495 68.868 -0.041 0.000 0.972 517 T HN 0.479 nan 8.240 nan 0.000 0.545 518 L N 1.749 122.896 121.223 -0.126 0.000 2.551 518 L HA 0.105 4.445 4.340 0.000 0.000 0.228 518 L C 2.719 179.311 176.870 -0.464 0.000 1.153 518 L CA 0.767 55.433 54.840 -0.291 0.000 0.851 518 L CB -0.727 41.151 42.059 -0.302 0.000 0.959 518 L HN 0.936 nan 8.230 nan 0.000 0.451 519 A N 0.148 122.808 122.820 -0.267 0.000 2.147 519 A HA 0.354 4.674 4.320 0.000 0.000 0.211 519 A C 1.417 178.915 177.584 -0.144 0.000 1.160 519 A CA 0.365 52.260 52.037 -0.236 0.000 0.781 519 A CB -0.149 18.764 19.000 -0.146 0.000 0.842 519 A HN 0.256 nan 8.150 nan 0.000 0.475 520 A N 1.301 124.063 122.820 -0.096 0.000 2.511 520 A HA 0.415 4.735 4.320 0.000 0.000 0.242 520 A C -0.471 177.112 177.584 -0.003 0.000 1.069 520 A CA -0.511 51.505 52.037 -0.035 0.000 0.763 520 A CB 0.070 19.061 19.000 -0.014 0.000 1.001 520 A HN 0.295 nan 8.150 nan 0.000 0.498 521 P HA -0.237 nan 4.420 nan 0.000 0.213 521 P C 0.847 178.192 177.300 0.074 0.000 1.170 521 P CA 1.757 64.886 63.100 0.049 0.000 0.898 521 P CB -0.037 31.684 31.700 0.035 0.000 0.787 522 E N 0.248 120.479 120.200 0.052 0.000 2.253 522 E HA -0.215 4.135 4.350 0.000 0.000 0.202 522 E C 2.167 178.816 176.600 0.081 0.000 1.014 522 E CA 1.162 57.595 56.400 0.054 0.000 0.823 522 E CB -0.663 29.058 29.700 0.035 0.000 0.736 522 E HN 0.249 nan 8.360 nan 0.000 0.478 523 A N 2.127 125.010 122.820 0.106 0.000 1.852 523 A HA -0.285 4.035 4.320 0.000 0.000 0.217 523 A C 2.517 180.263 177.584 0.270 0.000 1.215 523 A CA 2.483 54.624 52.037 0.174 0.000 0.641 523 A CB -1.339 17.753 19.000 0.153 0.000 0.838 523 A HN 0.347 nan 8.150 nan 0.000 0.450 524 A N -1.117 121.960 122.820 0.427 0.000 1.887 524 A HA -0.210 4.110 4.320 0.000 0.000 0.225 524 A C 2.674 180.279 177.584 0.034 0.000 1.464 524 A CA 3.393 55.580 52.037 0.250 0.000 0.717 524 A CB -1.843 17.277 19.000 0.201 0.000 0.848 524 A HN 1.363 nan 8.150 nan 0.000 0.477 525 G N -1.109 107.712 108.800 0.036 0.000 2.476 525 G HA2 -0.305 3.655 3.960 0.000 0.000 0.218 525 G HA3 -0.305 3.655 3.960 0.000 0.000 0.218 525 G C 1.431 176.313 174.900 -0.029 0.000 1.164 525 G CA 1.671 46.764 45.100 -0.012 0.000 0.768 525 G HN 0.640 nan 8.290 nan 0.000 0.560 526 E N 0.258 120.460 120.200 0.004 0.000 2.110 526 E HA -0.090 4.260 4.350 0.000 0.000 0.193 526 E C 2.652 179.223 176.600 -0.048 0.000 0.988 526 E CA 1.021 57.414 56.400 -0.011 0.000 0.804 526 E CB -0.415 29.297 29.700 0.020 0.000 0.745 526 E HN 0.244 nan 8.360 nan 0.000 0.458 527 V N 1.036 120.932 119.914 -0.031 0.000 2.261 527 V HA -0.250 3.870 4.120 0.000 0.000 0.246 527 V C 2.157 178.118 176.094 -0.223 0.000 1.047 527 V CA 2.283 64.527 62.300 -0.095 0.000 1.015 527 V CB -0.635 31.153 31.823 -0.058 0.000 0.642 527 V HN 0.316 nan 8.190 nan 0.000 0.446 528 E N -0.049 120.021 120.200 -0.217 0.000 2.160 528 E HA -0.279 4.071 4.350 0.000 0.000 0.195 528 E C 2.389 178.842 176.600 -0.246 0.000 0.991 528 E CA 1.330 57.574 56.400 -0.261 0.000 0.810 528 E CB -0.245 29.343 29.700 -0.187 0.000 0.742 528 E HN 0.480 nan 8.360 nan 0.000 0.466 529 R N 0.982 121.375 120.500 -0.177 0.000 2.073 529 R HA -0.134 4.206 4.340 0.000 0.000 0.234 529 R C 2.331 178.495 176.300 -0.227 0.000 1.134 529 R CA 1.000 57.007 56.100 -0.154 0.000 0.952 529 R CB -0.139 30.103 30.300 -0.095 0.000 0.850 529 R HN 0.148 nan 8.270 nan 0.000 0.433 530 L N 1.077 122.130 121.223 -0.284 0.000 2.005 530 L HA -0.162 4.178 4.340 0.000 0.000 0.207 530 L C 2.616 178.973 176.870 -0.855 0.000 1.072 530 L CA 1.476 56.036 54.840 -0.466 0.000 0.744 530 L CB -0.578 41.251 42.059 -0.384 0.000 0.895 530 L HN 0.377 nan 8.230 nan 0.000 0.433 531 I N -1.941 118.167 120.570 -0.770 0.000 2.454 531 I HA -0.035 4.135 4.170 0.000 0.000 0.254 531 I C 1.413 177.156 176.117 -0.623 0.000 1.156 531 I CA 1.200 62.012 61.300 -0.813 0.000 1.433 531 I CB -0.552 36.982 38.000 -0.777 0.000 1.082 531 I HN 0.412 nan 8.210 nan 0.000 0.432 532 G N 1.708 110.225 108.800 -0.473 0.000 2.131 532 G HA2 -0.249 3.711 3.960 0.000 0.000 0.223 532 G HA3 -0.249 3.711 3.960 0.000 0.000 0.223 532 G C 0.067 174.893 174.900 -0.124 0.000 0.990 532 G CA 0.364 45.320 45.100 -0.241 0.000 0.671 532 G HN 1.160 nan 8.290 nan 0.000 0.521 533 H N -3.789 115.203 119.070 -0.131 0.000 2.935 533 H HA 0.646 5.202 4.556 0.000 0.000 0.297 533 H C -3.471 171.781 175.328 -0.126 0.000 1.423 533 H CA -1.547 54.437 56.048 -0.107 0.000 1.161 533 H CB -0.063 29.644 29.762 -0.092 0.000 1.841 533 H HN 0.108 nan 8.280 nan 0.000 0.506 534 P HA 0.121 nan 4.420 nan 0.000 0.271 534 P C 0.193 177.521 177.300 0.047 0.000 1.218 534 P CA -0.428 62.681 63.100 0.015 0.000 0.780 534 P CB 0.658 32.354 31.700 -0.006 0.000 0.901 535 L N 3.981 125.130 121.223 -0.123 0.000 2.489 535 L HA 0.092 4.432 4.340 0.000 0.000 0.285 535 L C -1.363 175.445 176.870 -0.102 0.000 1.259 535 L CA -1.145 53.579 54.840 -0.193 0.000 0.828 535 L CB -0.442 41.348 42.059 -0.448 0.000 1.094 535 L HN 0.345 nan 8.230 nan 0.000 0.524 536 P HA 0.145 nan 4.420 nan 0.000 0.274 536 P C -0.856 176.421 177.300 -0.039 0.000 1.256 536 P CA -0.521 62.511 63.100 -0.113 0.000 0.795 536 P CB 0.688 32.373 31.700 -0.025 0.000 1.038 537 L N 1.082 122.252 121.223 -0.089 0.000 2.439 537 L HA 0.154 4.494 4.340 0.000 0.000 0.269 537 L C 1.777 178.643 176.870 -0.007 0.000 1.179 537 L CA -0.210 54.601 54.840 -0.049 0.000 0.828 537 L CB -0.034 41.925 42.059 -0.166 0.000 1.106 537 L HN 0.395 nan 8.230 nan 0.000 0.467 538 R N 1.820 122.342 120.500 0.036 0.000 2.076 538 R HA 0.402 4.742 4.340 0.000 0.000 0.125 538 R C 0.289 176.576 176.300 -0.022 0.000 1.907 538 R CA -0.130 55.967 56.100 -0.004 0.000 1.623 538 R CB -0.472 29.790 30.300 -0.063 0.000 1.357 538 R HN 0.416 nan 8.270 nan 0.000 0.476 539 L N 3.064 124.286 121.223 -0.001 0.000 2.990 539 L HA 0.206 4.546 4.340 0.000 0.000 0.231 539 L C -1.092 175.762 176.870 -0.027 0.000 1.341 539 L CA -0.111 54.721 54.840 -0.013 0.000 1.208 539 L CB -0.569 41.495 42.059 0.009 0.000 1.571 539 L HN 0.443 nan 8.230 nan 0.000 0.453 540 D N -0.960 119.377 120.400 -0.106 0.000 2.692 540 D HA 0.789 5.430 4.640 0.000 0.000 0.290 540 D C -0.979 175.095 176.300 -0.378 0.000 1.281 540 D CA -0.708 53.183 54.000 -0.181 0.000 0.804 540 D CB 1.383 42.175 40.800 -0.013 0.000 1.331 540 D HN -0.002 nan 8.370 nan 0.000 0.432 541 A N -0.377 122.124 122.820 -0.532 0.000 2.609 541 A HA 0.818 5.138 4.320 0.000 0.000 0.291 541 A C -1.695 175.662 177.584 -0.379 0.000 1.096 541 A CA -0.776 50.901 52.037 -0.600 0.000 0.684 541 A CB 1.396 19.737 19.000 -1.098 0.000 1.282 541 A HN 0.753 nan 8.150 nan 0.000 0.412 542 I N -0.124 120.282 120.570 -0.274 0.000 2.865 542 I HA 0.724 4.894 4.170 0.000 0.000 0.302 542 I C -1.185 174.884 176.117 -0.080 0.000 1.140 542 I CA -0.323 60.908 61.300 -0.114 0.000 1.021 542 I CB 2.565 40.543 38.000 -0.037 0.000 1.233 542 I HN 0.640 nan 8.210 nan 0.000 0.427 543 T N 4.158 118.729 114.554 0.027 0.000 2.879 543 T HA 0.769 5.119 4.350 0.000 0.000 0.290 543 T C -0.504 174.253 174.700 0.095 0.000 0.993 543 T CA -0.622 61.531 62.100 0.089 0.000 0.975 543 T CB 1.583 70.601 68.868 0.250 0.000 0.981 543 T HN 0.918 nan 8.240 nan 0.000 0.439 544 G N 2.795 111.633 108.800 0.063 0.000 2.646 544 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 544 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 544 G C -3.395 171.525 174.900 0.035 0.000 1.445 544 G CA -1.382 43.749 45.100 0.051 0.000 0.814 544 G HN 0.384 nan 8.290 nan 0.000 0.495 545 P HA 0.040 nan 4.420 nan 0.000 0.261 545 P C 1.073 178.380 177.300 0.012 0.000 1.173 545 P CA 0.295 63.407 63.100 0.020 0.000 0.760 545 P CB 0.725 32.432 31.700 0.012 0.000 0.783 546 E N 3.621 123.837 120.200 0.026 0.000 2.130 546 E HA -0.228 4.122 4.350 0.000 0.000 0.196 546 E C -0.166 176.433 176.600 -0.001 0.000 0.998 546 E CA 1.235 57.653 56.400 0.030 0.000 0.806 546 E CB -0.114 29.619 29.700 0.055 0.000 0.738 546 E HN 0.611 nan 8.360 nan 0.000 0.459 547 E N -0.440 119.757 120.200 -0.004 0.000 2.409 547 E HA 0.236 4.586 4.350 0.000 0.000 0.280 547 E C -1.470 175.124 176.600 -0.011 0.000 1.079 547 E CA -0.905 55.484 56.400 -0.018 0.000 0.840 547 E CB 0.271 29.960 29.700 -0.019 0.000 1.309 547 E HN 0.080 nan 8.360 nan 0.000 0.447 548 E N 0.728 120.919 120.200 -0.014 0.000 3.025 548 E HA 0.128 4.478 4.350 0.000 0.000 0.248 548 E C 0.781 177.379 176.600 -0.004 0.000 0.938 548 E CA 1.413 57.809 56.400 -0.008 0.000 0.958 548 E CB -0.300 29.395 29.700 -0.009 0.000 0.898 548 E HN 0.898 nan 8.360 nan 0.000 0.537 549 G N 2.749 111.549 108.800 0.000 0.000 2.184 549 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 549 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 549 G C 0.636 175.538 174.900 0.004 0.000 0.975 549 G CA -0.017 45.084 45.100 0.002 0.000 0.642 549 G HN 0.814 nan 8.290 nan 0.000 0.536 550 G N -0.376 108.428 108.800 0.006 0.000 2.616 550 G HA2 0.583 4.543 3.960 0.000 0.000 0.268 550 G HA3 0.583 4.543 3.960 0.000 0.000 0.268 550 G C 0.562 175.474 174.900 0.020 0.000 1.213 550 G CA -0.193 44.915 45.100 0.012 0.000 0.926 550 G HN 0.695 nan 8.290 nan 0.000 0.523 551 R N -1.200 119.317 120.500 0.028 0.000 2.840 551 R HA 0.330 4.670 4.340 0.000 0.000 0.282 551 R C -0.669 175.658 176.300 0.045 0.000 1.133 551 R CA -0.652 55.470 56.100 0.036 0.000 1.208 551 R CB 0.022 30.348 30.300 0.044 0.000 1.160 551 R HN 0.168 nan 8.270 nan 0.000 0.576 552 L N 0.750 122.004 121.223 0.051 0.000 2.357 552 L HA 0.258 4.598 4.340 0.000 0.000 0.273 552 L C 0.104 177.014 176.870 0.066 0.000 1.080 552 L CA 0.015 54.889 54.840 0.056 0.000 0.803 552 L CB 1.033 43.128 42.059 0.060 0.000 1.174 552 L HN 0.691 nan 8.230 nan 0.000 0.443 553 E N -0.129 120.107 120.200 0.060 0.000 2.256 553 E HA 0.584 4.934 4.350 0.000 0.000 0.268 553 E C -1.299 175.306 176.600 0.009 0.000 0.877 553 E CA -0.784 55.648 56.400 0.053 0.000 0.757 553 E CB 1.584 31.337 29.700 0.089 0.000 1.183 553 E HN 0.393 nan 8.360 nan 0.000 0.418 554 T N 3.513 118.055 114.554 -0.020 0.000 2.837 554 T HA 0.414 4.764 4.350 0.000 0.000 0.285 554 T C 0.003 174.553 174.700 -0.250 0.000 0.984 554 T CA -0.483 61.569 62.100 -0.079 0.000 1.049 554 T CB 0.424 69.289 68.868 -0.005 0.000 0.947 554 T HN 0.414 nan 8.240 nan 0.000 0.472 555 I N 4.310 124.668 120.570 -0.354 0.000 2.460 555 I HA 0.280 4.450 4.170 0.000 0.000 0.277 555 I C -0.256 175.587 176.117 -0.457 0.000 1.057 555 I CA -0.539 60.409 61.300 -0.586 0.000 1.179 555 I CB 0.650 38.233 38.000 -0.694 0.000 1.329 555 I HN 0.355 nan 8.210 nan 0.000 0.478 556 L N 5.160 126.148 121.223 -0.391 0.000 2.410 556 L HA 0.337 4.677 4.340 0.000 0.000 0.273 556 L C 1.231 177.839 176.870 -0.438 0.000 1.152 556 L CA -0.203 54.413 54.840 -0.375 0.000 0.855 556 L CB 0.405 42.339 42.059 -0.209 0.000 1.129 556 L HN 0.566 nan 8.230 nan 0.000 0.463 557 G N 1.653 110.229 108.800 -0.373 0.000 2.594 557 G HA2 0.008 3.968 3.960 0.000 0.000 0.243 557 G HA3 0.008 3.968 3.960 0.000 0.000 0.243 557 G C 0.291 175.002 174.900 -0.315 0.000 1.229 557 G CA -0.353 44.551 45.100 -0.327 0.000 0.843 557 G HN 0.849 nan 8.290 nan 0.000 0.578 558 W N 1.032 122.324 121.300 -0.012 0.000 2.335 558 W HA -0.018 4.643 4.660 0.000 0.000 0.311 558 W C -0.140 176.356 176.519 -0.038 0.000 1.213 558 W CA 1.465 58.802 57.345 -0.013 0.000 1.274 558 W CB -0.901 28.560 29.460 0.002 0.000 1.148 558 W HN 0.479 nan 8.180 nan 0.000 0.498 559 P HA -0.240 nan 4.420 nan 0.000 0.216 559 P C 1.832 179.160 177.300 0.047 0.000 1.153 559 P CA 1.628 64.783 63.100 0.091 0.000 0.858 559 P CB -0.290 31.438 31.700 0.046 0.000 0.789 560 L N -1.208 120.012 121.223 -0.005 0.000 2.109 560 L HA -0.096 4.244 4.340 0.000 0.000 0.207 560 L C 2.141 178.992 176.870 -0.031 0.000 1.086 560 L CA 1.540 56.361 54.840 -0.032 0.000 0.760 560 L CB -0.800 41.191 42.059 -0.113 0.000 0.910 560 L HN -0.049 nan 8.230 nan 0.000 0.437 561 A N -0.030 122.750 122.820 -0.068 0.000 1.940 561 A HA -0.238 4.082 4.320 0.000 0.000 0.219 561 A C 1.907 179.433 177.584 -0.096 0.000 1.176 561 A CA 1.750 53.706 52.037 -0.135 0.000 0.631 561 A CB -0.483 18.399 19.000 -0.197 0.000 0.814 561 A HN 0.599 nan 8.150 nan 0.000 0.446 562 E N -0.942 119.270 120.200 0.021 0.000 2.478 562 E HA -0.054 4.296 4.350 0.000 0.000 0.198 562 E C 1.136 177.744 176.600 0.012 0.000 1.046 562 E CA 0.104 56.514 56.400 0.017 0.000 0.870 562 E CB 0.028 29.762 29.700 0.056 0.000 0.818 562 E HN 0.294 nan 8.360 nan 0.000 0.527 563 R N 0.992 121.504 120.500 0.021 0.000 2.362 563 R HA 0.063 4.403 4.340 0.000 0.000 0.227 563 R C 1.042 177.388 176.300 0.077 0.000 0.905 563 R CA 0.261 56.396 56.100 0.057 0.000 1.067 563 R CB -0.003 30.335 30.300 0.064 0.000 1.078 563 R HN 0.196 nan 8.270 nan 0.000 0.516 564 T N -2.206 112.357 114.554 0.014 0.000 2.698 564 T HA 0.357 4.707 4.350 0.000 0.000 0.295 564 T C 0.366 175.042 174.700 -0.039 0.000 1.007 564 T CA -0.386 61.722 62.100 0.013 0.000 0.980 564 T CB 1.365 70.194 68.868 -0.065 0.000 1.036 564 T HN -0.175 nan 8.240 nan 0.000 0.526 565 V N 1.075 120.935 119.914 -0.089 0.000 2.610 565 V HA 0.480 4.600 4.120 0.000 0.000 0.298 565 V C -0.640 175.396 176.094 -0.097 0.000 1.067 565 V CA -0.814 61.344 62.300 -0.235 0.000 0.894 565 V CB 1.901 33.289 31.823 -0.724 0.000 1.015 565 V HN 0.938 nan 8.190 nan 0.000 0.432 566 V N 6.542 126.419 119.914 -0.062 0.000 2.581 566 V HA 0.686 4.806 4.120 0.000 0.000 0.303 566 V C -0.216 175.883 176.094 0.009 0.000 1.041 566 V CA -0.578 61.748 62.300 0.044 0.000 0.907 566 V CB 1.892 33.740 31.823 0.042 0.000 0.994 566 V HN 0.822 nan 8.190 nan 0.000 0.442 567 I N 1.343 121.977 120.570 0.107 0.000 2.969 567 I HA 0.731 4.901 4.170 0.000 0.000 0.307 567 I C -2.991 173.147 176.117 0.035 0.000 1.149 567 I CA -2.890 58.425 61.300 0.025 0.000 1.008 567 I CB 2.497 40.585 38.000 0.146 0.000 1.232 567 I HN 0.329 nan 8.210 nan 0.000 0.435 568 P HA 0.057 nan 4.420 nan 0.000 0.269 568 P C -0.712 176.710 177.300 0.204 0.000 1.217 568 P CA 0.120 63.021 63.100 -0.332 0.000 0.783 568 P CB 0.671 31.451 31.700 -1.533 0.000 0.898 569 S N 0.677 116.568 115.700 0.319 0.000 2.681 569 S HA 0.589 5.059 4.470 0.000 0.000 0.299 569 S C 0.862 175.795 174.600 0.555 0.000 1.113 569 S CA -0.196 58.296 58.200 0.486 0.000 1.013 569 S CB 0.730 64.176 63.200 0.409 0.000 1.076 569 S HN 0.356 nan 8.310 nan 0.000 0.534 570 A N 2.799 125.880 122.820 0.435 0.000 2.238 570 A HA 0.394 4.714 4.320 0.000 0.000 0.210 570 A C 0.530 178.251 177.584 0.228 0.000 1.179 570 A CA -0.028 52.203 52.037 0.323 0.000 0.827 570 A CB -0.427 18.668 19.000 0.158 0.000 0.856 570 A HN 0.753 nan 8.150 nan 0.000 0.488 571 I N 2.825 123.523 120.570 0.214 0.000 2.396 571 I HA 0.186 4.356 4.170 0.000 0.000 0.289 571 I C -2.113 174.100 176.117 0.160 0.000 1.056 571 I CA -1.620 59.770 61.300 0.150 0.000 1.365 571 I CB 1.227 39.283 38.000 0.093 0.000 1.407 571 I HN 0.167 nan 8.210 nan 0.000 0.509 572 P HA 0.264 nan 4.420 nan 0.000 0.290 572 P C -0.665 176.720 177.300 0.142 0.000 1.283 572 P CA -0.460 62.723 63.100 0.137 0.000 0.869 572 P CB 1.568 33.347 31.700 0.131 0.000 1.100 573 T N -1.555 113.028 114.554 0.049 0.000 2.899 573 T HA 0.272 4.622 4.350 0.000 0.000 0.284 573 T C -0.077 174.667 174.700 0.073 0.000 1.004 573 T CA -0.583 61.496 62.100 -0.033 0.000 1.043 573 T CB 0.579 69.317 68.868 -0.217 0.000 1.013 573 T HN 0.253 nan 8.240 nan 0.000 0.518 574 D N 2.117 122.590 120.400 0.122 0.000 2.274 574 D HA 0.289 4.929 4.640 0.000 0.000 0.239 574 D C -1.242 175.095 176.300 0.062 0.000 1.104 574 D CA -2.314 51.749 54.000 0.105 0.000 0.840 574 D CB 2.002 42.880 40.800 0.129 0.000 1.100 574 D HN 0.326 nan 8.370 nan 0.000 0.477 575 P HA -0.000 nan 4.420 nan 0.000 0.219 575 P C 0.821 178.142 177.300 0.035 0.000 1.154 575 P CA 0.464 63.587 63.100 0.038 0.000 0.826 575 P CB 0.649 32.373 31.700 0.041 0.000 0.795 576 R N -0.395 120.128 120.500 0.038 0.000 2.320 576 R HA 0.160 4.500 4.340 0.000 0.000 0.211 576 R C 1.113 177.432 176.300 0.032 0.000 0.931 576 R CA 0.229 56.348 56.100 0.031 0.000 1.071 576 R CB -0.445 29.873 30.300 0.029 0.000 1.025 576 R HN 0.243 nan 8.270 nan 0.000 0.495 577 N N 0.142 118.868 118.700 0.043 0.000 2.545 577 N HA 0.064 4.804 4.740 0.000 0.000 0.283 577 N C -0.927 174.619 175.510 0.059 0.000 1.596 577 N CA -0.198 52.880 53.050 0.046 0.000 0.862 577 N CB 0.901 39.418 38.487 0.050 0.000 1.422 577 N HN -0.160 nan 8.380 nan 0.000 0.489 578 V N 0.953 120.893 119.914 0.044 0.000 2.681 578 V HA 0.118 4.238 4.120 0.000 0.000 0.306 578 V C 1.573 177.692 176.094 0.041 0.000 1.077 578 V CA 1.793 64.117 62.300 0.040 0.000 1.224 578 V CB 0.588 32.421 31.823 0.016 0.000 0.879 578 V HN 0.686 nan 8.190 nan 0.000 0.494 579 G N 3.366 112.202 108.800 0.060 0.000 2.213 579 G HA2 -0.127 3.833 3.960 0.000 0.000 0.226 579 G HA3 -0.127 3.833 3.960 0.000 0.000 0.226 579 G C 0.546 175.481 174.900 0.058 0.000 0.992 579 G CA -0.078 45.047 45.100 0.042 0.000 0.632 579 G HN 1.383 nan 8.290 nan 0.000 0.511 580 G N -0.120 108.733 108.800 0.089 0.000 2.569 580 G HA2 0.466 4.426 3.960 0.000 0.000 0.249 580 G HA3 0.466 4.426 3.960 0.000 0.000 0.249 580 G C -0.548 174.358 174.900 0.010 0.000 1.216 580 G CA 0.087 45.212 45.100 0.042 0.000 0.845 580 G HN 0.175 nan 8.290 nan 0.000 0.568 581 D N -0.167 120.176 120.400 -0.096 0.000 2.255 581 D HA 0.168 4.808 4.640 0.000 0.000 0.249 581 D C 0.544 176.589 176.300 -0.426 0.000 1.078 581 D CA -0.370 53.503 54.000 -0.211 0.000 0.896 581 D CB 1.973 42.690 40.800 -0.138 0.000 1.194 581 D HN 0.214 nan 8.370 nan 0.000 0.429 582 L N 2.502 123.229 121.223 -0.828 0.000 2.628 582 L HA -0.020 4.320 4.340 0.000 0.000 0.274 582 L C 0.003 176.643 176.870 -0.383 0.000 1.209 582 L CA -0.024 54.269 54.840 -0.911 0.000 0.930 582 L CB 0.003 41.473 42.059 -0.982 0.000 1.183 582 L HN 0.208 nan 8.230 nan 0.000 0.492 583 D N 7.798 128.042 120.400 -0.260 0.000 2.352 583 D HA 0.200 4.840 4.640 0.000 0.000 0.245 583 D C -1.451 174.786 176.300 -0.106 0.000 1.224 583 D CA -1.826 52.091 54.000 -0.138 0.000 0.879 583 D CB 1.013 41.762 40.800 -0.085 0.000 1.057 583 D HN 0.485 nan 8.370 nan 0.000 0.491 584 P HA -0.295 nan 4.420 nan 0.000 0.218 584 P C 1.114 178.391 177.300 -0.039 0.000 1.150 584 P CA 1.208 64.270 63.100 -0.063 0.000 0.841 584 P CB -0.008 31.663 31.700 -0.049 0.000 0.784 585 S N -0.326 115.354 115.700 -0.034 0.000 2.507 585 S HA -0.052 4.418 4.470 0.000 0.000 0.235 585 S C 1.813 176.408 174.600 -0.008 0.000 0.988 585 S CA 1.012 59.201 58.200 -0.018 0.000 0.944 585 S CB -1.262 61.929 63.200 -0.015 0.000 0.762 585 S HN 0.343 nan 8.310 nan 0.000 0.526 586 S N 0.075 115.769 115.700 -0.011 0.000 2.575 586 S HA 0.351 4.821 4.470 0.000 0.000 0.215 586 S C 0.192 174.806 174.600 0.023 0.000 0.966 586 S CA -0.618 57.590 58.200 0.012 0.000 0.911 586 S CB -0.691 62.523 63.200 0.024 0.000 0.780 586 S HN 0.413 nan 8.310 nan 0.000 0.514 587 I N 3.446 124.022 120.570 0.009 0.000 2.337 587 I HA 0.352 4.522 4.170 0.000 0.000 0.291 587 I C -2.426 173.704 176.117 0.022 0.000 1.046 587 I CA -2.218 59.093 61.300 0.019 0.000 1.324 587 I CB 0.573 38.576 38.000 0.006 0.000 1.409 587 I HN -0.012 nan 8.210 nan 0.000 0.494 588 P HA 0.035 nan 4.420 nan 0.000 0.264 588 P C 0.149 177.454 177.300 0.007 0.000 1.193 588 P CA -0.066 63.045 63.100 0.018 0.000 0.763 588 P CB 0.618 32.330 31.700 0.020 0.000 0.810 589 D N 2.908 123.308 120.400 -0.000 0.000 2.092 589 D HA -0.181 4.459 4.640 0.000 0.000 0.193 589 D C 1.447 177.737 176.300 -0.017 0.000 0.994 589 D CA 1.541 55.538 54.000 -0.006 0.000 0.828 589 D CB -0.079 40.717 40.800 -0.007 0.000 0.963 589 D HN 0.468 nan 8.370 nan 0.000 0.450 590 K N 0.439 120.825 120.400 -0.023 0.000 2.218 590 K HA -0.199 4.121 4.320 0.000 0.000 0.205 590 K C 2.010 178.572 176.600 -0.063 0.000 1.046 590 K CA 0.994 57.256 56.287 -0.041 0.000 0.933 590 K CB -0.055 32.419 32.500 -0.043 0.000 0.728 590 K HN 0.261 nan 8.250 nan 0.000 0.454 591 E N 0.647 120.822 120.200 -0.042 0.000 2.230 591 E HA -0.178 4.172 4.350 0.000 0.000 0.192 591 E C 2.044 178.610 176.600 -0.056 0.000 0.987 591 E CA 0.448 56.816 56.400 -0.054 0.000 0.841 591 E CB 0.217 29.929 29.700 0.019 0.000 0.783 591 E HN 0.101 nan 8.360 nan 0.000 0.481 592 Q N 0.611 120.400 119.800 -0.019 0.000 2.119 592 Q HA -0.045 4.295 4.340 0.000 0.000 0.201 592 Q C 1.840 177.821 176.000 -0.032 0.000 0.972 592 Q CA 1.760 57.563 55.803 -0.001 0.000 0.847 592 Q CB -0.379 28.364 28.738 0.009 0.000 0.903 592 Q HN 0.333 nan 8.270 nan 0.000 0.433 593 A N 0.652 123.441 122.820 -0.051 0.000 1.972 593 A HA -0.096 4.224 4.320 0.000 0.000 0.219 593 A C 1.780 179.308 177.584 -0.093 0.000 1.169 593 A CA 1.494 53.498 52.037 -0.055 0.000 0.635 593 A CB -0.841 18.130 19.000 -0.049 0.000 0.810 593 A HN 0.628 nan 8.150 nan 0.000 0.446 594 I N -4.678 115.773 120.570 -0.199 0.000 3.891 594 I HA 0.308 4.478 4.170 0.000 0.000 0.331 594 I C 0.397 176.267 176.117 -0.412 0.000 1.406 594 I CA 0.272 61.352 61.300 -0.366 0.000 1.139 594 I CB 0.625 38.146 38.000 -0.798 0.000 1.056 594 I HN -0.020 nan 8.210 nan 0.000 0.399 595 S N 1.575 117.135 115.700 -0.234 0.000 2.601 595 S HA 0.524 4.994 4.470 0.000 0.000 0.244 595 S C 0.955 175.650 174.600 0.158 0.000 1.001 595 S CA -0.315 57.767 58.200 -0.196 0.000 0.984 595 S CB 0.215 63.347 63.200 -0.112 0.000 0.842 595 S HN 0.572 nan 8.310 nan 0.000 0.474 596 A N 1.573 124.455 122.820 0.103 0.000 2.445 596 A HA 0.583 4.903 4.320 0.000 0.000 0.242 596 A C 0.121 177.779 177.584 0.124 0.000 1.075 596 A CA -0.109 51.986 52.037 0.097 0.000 0.777 596 A CB 0.173 19.201 19.000 0.047 0.000 1.013 596 A HN 0.497 nan 8.150 nan 0.000 0.493 597 L N 1.714 122.947 121.223 0.017 0.000 2.387 597 L HA 0.431 4.771 4.340 0.000 0.000 0.266 597 L C -1.896 174.870 176.870 -0.173 0.000 1.059 597 L CA -1.927 52.857 54.840 -0.093 0.000 0.801 597 L CB 0.627 42.574 42.059 -0.188 0.000 1.223 597 L HN 0.501 nan 8.230 nan 0.000 0.456 598 P HA 0.136 nan 4.420 nan 0.000 0.274 598 P C -1.393 175.662 177.300 -0.408 0.000 1.256 598 P CA -0.441 62.535 63.100 -0.208 0.000 0.795 598 P CB 0.468 32.114 31.700 -0.089 0.000 1.038 599 D N 0.082 120.341 120.400 -0.234 0.000 2.249 599 D HA 0.174 4.814 4.640 0.000 0.000 0.246 599 D C -0.949 175.296 176.300 -0.092 0.000 1.114 599 D CA -0.171 53.692 54.000 -0.229 0.000 0.854 599 D CB 0.118 40.855 40.800 -0.105 0.000 1.132 599 D HN 0.078 nan 8.370 nan 0.000 0.461 600 Y N 1.497 121.773 120.300 -0.041 0.000 2.354 600 Y HA 0.544 5.094 4.550 0.000 0.000 0.322 600 Y C 0.877 176.750 175.900 -0.045 0.000 1.253 600 Y CA -1.893 56.181 58.100 -0.044 0.000 1.272 600 Y CB 0.612 39.077 38.460 0.009 0.000 1.255 600 Y HN 0.424 nan 8.280 nan 0.000 0.500 601 A N 0.655 123.523 122.820 0.079 0.000 2.462 601 A HA 0.415 4.735 4.320 0.000 0.000 0.243 601 A C 0.477 178.147 177.584 0.143 0.000 1.076 601 A CA 0.203 52.255 52.037 0.026 0.000 0.773 601 A CB -0.162 18.741 19.000 -0.163 0.000 1.010 601 A HN 0.827 nan 8.150 nan 0.000 0.493 602 S N 0.573 116.355 115.700 0.137 0.000 2.666 602 S HA 0.254 4.724 4.470 0.000 0.000 0.239 602 S C 0.134 174.812 174.600 0.131 0.000 1.031 602 S CA -0.287 57.997 58.200 0.139 0.000 1.015 602 S CB 0.080 63.335 63.200 0.091 0.000 0.981 602 S HN 0.753 nan 8.310 nan 0.000 0.547 603 Q N 1.379 121.270 119.800 0.151 0.000 2.347 603 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 603 Q C -3.078 173.020 176.000 0.165 0.000 1.064 603 Q CA -2.309 53.562 55.803 0.114 0.000 0.800 603 Q CB 1.403 30.186 28.738 0.075 0.000 1.304 603 Q HN -0.003 nan 8.270 nan 0.000 0.438 604 P HA -0.145 nan 4.420 nan 0.000 0.267 604 P C 0.279 177.657 177.300 0.131 0.000 1.175 604 P CA 0.551 63.672 63.100 0.034 0.000 0.763 604 P CB 0.339 32.015 31.700 -0.039 0.000 0.795 605 G N 0.000 108.899 108.800 0.166 0.000 5.446 605 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 605 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 605 G CA 0.000 45.205 45.100 0.175 0.000 0.502 605 G HN 0.000 nan 8.290 nan 0.000 0.925