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 3e20_1_J DATA FIRST_RESID 467 DATA SEQUENCE APFIMPIASK YKDLGTILEG KIEAGSIKKN SNVLVMPINQ TLEVTAIYDE DATA SEQUENCE ADEEISSSIC GDQVRLRVRG DDSDVQTGYV LTSTKNPVHA TTRFIAQIAI DATA SEQUENCE LELPSILTTG YSCVMHIHTA VEEVSFAKLL HKLDKTNRKS KKPPMFATKG DATA SEQUENCE MKIIAELETQ TPVCMERFED YQYMGRFTLR DQGTTVAVGK VVKILD 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 467 A HA 0.000 nan 4.320 nan 0.000 0.244 467 A C 0.000 177.640 177.584 0.094 0.000 1.274 467 A CA 0.000 52.094 52.037 0.096 0.000 0.836 467 A CB 0.000 19.044 19.000 0.073 0.000 0.831 468 P HA 0.759 nan 4.420 nan 0.000 0.289 468 P C -1.052 176.300 177.300 0.087 0.000 1.293 468 P CA -0.672 62.478 63.100 0.083 0.000 0.897 468 P CB 0.807 32.543 31.700 0.060 0.000 1.166 469 F N 1.932 121.848 119.950 -0.057 0.000 2.410 469 F HA 0.584 5.111 4.527 0.000 0.000 0.349 469 F C -0.687 175.050 175.800 -0.105 0.000 1.117 469 F CA -0.704 57.252 58.000 -0.074 0.000 1.104 469 F CB 0.420 39.387 39.000 -0.056 0.000 1.122 469 F HN 0.092 nan 8.300 nan 0.000 0.483 470 I N 8.306 128.353 120.570 -0.872 0.000 2.534 470 I HA 0.348 4.518 4.170 0.000 0.000 0.286 470 I C -1.010 174.616 176.117 -0.818 0.000 1.094 470 I CA -0.520 60.325 61.300 -0.758 0.000 1.055 470 I CB 1.949 39.645 38.000 -0.506 0.000 1.225 470 I HN 0.645 nan 8.210 nan 0.000 0.435 471 M N 8.331 127.489 119.600 -0.736 0.000 2.073 471 M HA 0.451 4.931 4.480 0.000 0.000 0.261 471 M C -2.909 173.241 176.300 -0.250 0.000 0.928 471 M CA -1.347 53.688 55.300 -0.442 0.000 1.006 471 M CB 2.007 34.387 32.600 -0.367 0.000 1.893 471 M HN 0.109 nan 8.290 nan 0.000 0.440 472 P HA 0.164 nan 4.420 nan 0.000 0.267 472 P C -0.647 176.606 177.300 -0.079 0.000 1.205 472 P CA 0.191 63.161 63.100 -0.216 0.000 0.765 472 P CB 0.341 31.809 31.700 -0.387 0.000 0.828 473 I N 2.546 123.100 120.570 -0.026 0.000 2.494 473 I HA 0.003 4.173 4.170 0.000 0.000 0.289 473 I C 1.510 177.643 176.117 0.027 0.000 1.106 473 I CA 0.218 61.528 61.300 0.017 0.000 1.369 473 I CB 0.490 38.513 38.000 0.039 0.000 1.410 473 I HN 0.434 nan 8.210 nan 0.000 0.523 474 A N 4.764 127.607 122.820 0.040 0.000 1.903 474 A HA 0.133 4.453 4.320 0.000 0.000 0.213 474 A C 0.894 178.510 177.584 0.054 0.000 1.185 474 A CA 0.767 52.836 52.037 0.053 0.000 0.628 474 A CB 0.103 19.137 19.000 0.057 0.000 0.830 474 A HN 0.637 nan 8.150 nan 0.000 0.446 475 S N -1.376 114.368 115.700 0.072 0.000 2.556 475 S HA 0.596 5.066 4.470 0.000 0.000 0.271 475 S C -0.840 173.838 174.600 0.131 0.000 1.135 475 S CA -0.845 57.416 58.200 0.101 0.000 0.858 475 S CB 1.975 65.252 63.200 0.128 0.000 1.114 475 S HN 0.445 nan 8.310 nan 0.000 0.468 476 K N 1.198 121.689 120.400 0.152 0.000 2.501 476 K HA 0.609 4.929 4.320 0.000 0.000 0.252 476 K C -2.109 174.626 176.600 0.224 0.000 0.934 476 K CA -0.690 55.669 56.287 0.120 0.000 0.797 476 K CB 1.556 34.084 32.500 0.047 0.000 1.270 476 K HN 0.862 nan 8.250 nan 0.000 0.431 477 Y N 0.184 120.490 120.300 0.010 0.000 2.581 477 Y HA 0.505 5.055 4.550 0.000 0.000 0.337 477 Y C -1.269 174.635 175.900 0.008 0.000 1.108 477 Y CA -1.249 56.854 58.100 0.006 0.000 1.033 477 Y CB 1.192 39.653 38.460 0.001 0.000 1.318 477 Y HN 0.223 nan 8.280 nan 0.000 0.459 478 K N 1.266 121.712 120.400 0.077 0.000 2.106 478 K HA 0.449 4.769 4.320 0.000 0.000 0.246 478 K C -1.419 175.226 176.600 0.075 0.000 0.987 478 K CA -0.605 55.687 56.287 0.009 0.000 0.904 478 K CB 1.331 33.844 32.500 0.023 0.000 1.071 478 K HN 0.940 nan 8.250 nan 0.000 0.453 479 D N 1.478 121.894 120.400 0.026 0.000 3.345 479 D HA 0.016 4.656 4.640 0.000 0.000 0.124 479 D C -1.469 174.839 176.300 0.013 0.000 0.894 479 D CA -0.322 53.707 54.000 0.048 0.000 1.940 479 D CB -0.599 40.271 40.800 0.116 0.000 0.840 479 D HN 0.410 nan 8.370 nan 0.000 0.885 480 L N 1.061 122.289 121.223 0.007 0.000 3.755 480 L HA 0.095 4.435 4.340 0.000 0.000 0.587 480 L C 0.819 177.682 176.870 -0.012 0.000 1.235 480 L CA 1.854 56.694 54.840 -0.000 0.000 0.876 480 L CB -1.446 40.615 42.059 0.004 0.000 1.431 480 L HN 1.036 nan 8.230 nan 0.000 0.840 481 G N -0.694 108.094 108.800 -0.021 0.000 2.539 481 G HA2 0.192 4.152 3.960 0.000 0.000 0.686 481 G HA3 0.192 4.152 3.960 0.000 0.000 0.686 481 G C -0.426 174.430 174.900 -0.074 0.000 1.258 481 G CA -0.603 44.476 45.100 -0.035 0.000 0.846 481 G HN 0.379 nan 8.290 nan 0.000 0.647 482 T N 1.616 116.121 114.554 -0.081 0.000 2.799 482 T HA 0.615 4.965 4.350 0.000 0.000 0.286 482 T C 0.373 174.958 174.700 -0.191 0.000 0.973 482 T CA -0.500 61.522 62.100 -0.130 0.000 1.035 482 T CB 1.351 70.176 68.868 -0.072 0.000 0.932 482 T HN 0.531 nan 8.240 nan 0.000 0.469 483 I N 4.385 124.721 120.570 -0.390 0.000 2.354 483 I HA 0.321 4.491 4.170 0.000 0.000 0.286 483 I C -0.170 175.778 176.117 -0.282 0.000 1.007 483 I CA -0.734 60.316 61.300 -0.417 0.000 1.167 483 I CB 0.946 38.469 38.000 -0.795 0.000 1.320 483 I HN 0.521 nan 8.210 nan 0.000 0.458 484 L N 6.288 127.457 121.223 -0.091 0.000 2.289 484 L HA 0.416 4.756 4.340 0.000 0.000 0.285 484 L C 0.170 177.065 176.870 0.043 0.000 1.049 484 L CA -0.594 54.243 54.840 -0.004 0.000 0.804 484 L CB 1.180 43.253 42.059 0.023 0.000 1.195 484 L HN 0.570 nan 8.230 nan 0.000 0.428 485 E N 2.451 122.701 120.200 0.083 0.000 2.210 485 E HA 0.807 5.157 4.350 0.000 0.000 0.266 485 E C -0.599 176.044 176.600 0.073 0.000 0.883 485 E CA -0.562 55.898 56.400 0.099 0.000 0.761 485 E CB 2.177 31.968 29.700 0.151 0.000 1.156 485 E HN 0.605 nan 8.360 nan 0.000 0.412 486 G N 2.054 110.888 108.800 0.057 0.000 2.846 486 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 486 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 486 G C -1.470 173.435 174.900 0.009 0.000 1.242 486 G CA -0.947 44.169 45.100 0.026 0.000 0.800 486 G HN 0.572 nan 8.290 nan 0.000 0.538 487 K N 0.419 120.799 120.400 -0.033 0.000 2.541 487 K HA 0.472 4.792 4.320 0.000 0.000 0.250 487 K C -0.683 175.851 176.600 -0.111 0.000 0.950 487 K CA -0.704 55.546 56.287 -0.062 0.000 0.805 487 K CB 1.506 33.951 32.500 -0.093 0.000 1.166 487 K HN 0.412 nan 8.250 nan 0.000 0.430 488 I N 4.680 125.203 120.570 -0.078 0.000 2.581 488 I HA -0.033 4.137 4.170 0.000 0.000 0.285 488 I C 0.932 176.953 176.117 -0.159 0.000 1.129 488 I CA 0.197 61.427 61.300 -0.117 0.000 1.397 488 I CB 0.588 38.595 38.000 0.013 0.000 1.399 488 I HN 0.615 nan 8.210 nan 0.000 0.537 489 E N 5.641 125.704 120.200 -0.228 0.000 2.474 489 E HA 0.361 4.711 4.350 0.000 0.000 0.195 489 E C 0.107 176.594 176.600 -0.187 0.000 1.039 489 E CA -0.025 56.254 56.400 -0.202 0.000 0.881 489 E CB 0.797 30.397 29.700 -0.168 0.000 0.970 489 E HN 0.725 nan 8.360 nan 0.000 0.486 490 A N -0.405 122.291 122.820 -0.207 0.000 2.580 490 A HA 0.542 4.862 4.320 0.000 0.000 0.301 490 A C 0.263 177.812 177.584 -0.059 0.000 1.054 490 A CA -0.155 51.788 52.037 -0.156 0.000 0.751 490 A CB 0.484 19.265 19.000 -0.365 0.000 1.275 490 A HN 0.220 nan 8.150 nan 0.000 0.403 491 G N 0.664 109.498 108.800 0.056 0.000 2.553 491 G HA2 0.457 4.417 3.960 0.000 0.000 0.242 491 G HA3 0.457 4.417 3.960 0.000 0.000 0.242 491 G C 0.288 175.311 174.900 0.206 0.000 1.277 491 G CA 0.368 45.558 45.100 0.151 0.000 0.910 491 G HN 2.927 nan 8.290 nan 0.000 0.576 492 S N -1.661 114.185 115.700 0.243 0.000 2.625 492 S HA 0.752 5.222 4.470 0.000 0.000 0.271 492 S C -1.201 173.311 174.600 -0.146 0.000 1.161 492 S CA 0.046 58.319 58.200 0.122 0.000 0.820 492 S CB 2.309 65.527 63.200 0.031 0.000 1.137 492 S HN 2.279 nan 8.310 nan 0.000 0.470 493 I N 0.382 120.803 120.570 -0.248 0.000 2.619 493 I HA 0.605 4.775 4.170 0.000 0.000 0.292 493 I C -1.368 174.598 176.117 -0.252 0.000 1.100 493 I CA -0.714 60.293 61.300 -0.489 0.000 1.043 493 I CB 1.917 39.475 38.000 -0.737 0.000 1.239 493 I HN 0.793 nan 8.210 nan 0.000 0.420 494 K N 5.567 125.829 120.400 -0.231 0.000 2.203 494 K HA 0.367 4.687 4.320 0.000 0.000 0.251 494 K C -0.733 175.779 176.600 -0.148 0.000 0.944 494 K CA -1.089 55.106 56.287 -0.154 0.000 0.829 494 K CB 1.951 34.379 32.500 -0.120 0.000 1.125 494 K HN 0.638 nan 8.250 nan 0.000 0.430 495 K N 2.297 122.621 120.400 -0.126 0.000 2.524 495 K HA -0.150 4.170 4.320 0.000 0.000 0.279 495 K C -0.321 176.219 176.600 -0.100 0.000 0.993 495 K CA 0.508 56.723 56.287 -0.119 0.000 1.030 495 K CB 0.109 32.541 32.500 -0.115 0.000 0.891 495 K HN 0.566 nan 8.250 nan 0.000 0.488 496 N N 1.299 119.944 118.700 -0.092 0.000 2.754 496 N HA -0.157 4.583 4.740 0.000 0.000 0.248 496 N C -1.309 174.154 175.510 -0.080 0.000 1.093 496 N CA 1.191 54.197 53.050 -0.074 0.000 0.699 496 N CB -1.378 37.073 38.487 -0.060 0.000 1.016 496 N HN 0.518 nan 8.380 nan 0.000 0.552 497 S N -0.108 115.531 115.700 -0.103 0.000 2.745 497 S HA 0.519 4.989 4.470 0.000 0.000 0.292 497 S C 0.394 174.937 174.600 -0.095 0.000 1.133 497 S CA -0.666 57.468 58.200 -0.110 0.000 0.998 497 S CB 1.314 64.415 63.200 -0.165 0.000 1.087 497 S HN 0.211 nan 8.310 nan 0.000 0.551 498 N N 0.860 119.509 118.700 -0.084 0.000 2.405 498 N HA 0.610 5.350 4.740 0.000 0.000 0.299 498 N C -0.954 174.521 175.510 -0.059 0.000 1.075 498 N CA -0.499 52.515 53.050 -0.060 0.000 0.884 498 N CB 1.639 40.102 38.487 -0.041 0.000 1.194 498 N HN 0.433 nan 8.380 nan 0.000 0.491 499 V N -0.704 119.193 119.914 -0.028 0.000 2.914 499 V HA 0.649 4.769 4.120 0.000 0.000 0.314 499 V C -0.655 175.457 176.094 0.030 0.000 1.084 499 V CA -1.068 61.243 62.300 0.018 0.000 0.963 499 V CB 1.895 33.754 31.823 0.061 0.000 1.025 499 V HN 0.423 nan 8.190 nan 0.000 0.432 500 L N 3.459 124.709 121.223 0.045 0.000 2.309 500 L HA 0.704 5.044 4.340 0.000 0.000 0.282 500 L C -0.257 176.623 176.870 0.016 0.000 1.036 500 L CA -0.087 54.762 54.840 0.015 0.000 0.806 500 L CB 1.740 43.797 42.059 -0.002 0.000 1.220 500 L HN 0.661 nan 8.230 nan 0.000 0.429 501 V N 6.385 126.295 119.914 -0.006 0.000 2.334 501 V HA 0.365 4.485 4.120 0.000 0.000 0.267 501 V C 0.362 176.398 176.094 -0.096 0.000 1.040 501 V CA -0.456 61.835 62.300 -0.015 0.000 0.866 501 V CB 0.770 32.599 31.823 0.010 0.000 1.019 501 V HN 0.682 nan 8.190 nan 0.000 0.468 502 M N 7.577 127.120 119.600 -0.095 0.000 2.409 502 M HA 0.427 4.907 4.480 0.000 0.000 0.329 502 M C -1.756 174.387 176.300 -0.262 0.000 1.180 502 M CA -2.437 52.772 55.300 -0.151 0.000 1.053 502 M CB 1.907 34.459 32.600 -0.080 0.000 1.586 502 M HN 0.253 nan 8.290 nan 0.000 0.461 503 P HA 0.139 nan 4.420 nan 0.000 0.261 503 P C 1.088 178.231 177.300 -0.262 0.000 1.268 503 P CA 0.385 63.348 63.100 -0.228 0.000 0.833 503 P CB -0.346 31.270 31.700 -0.140 0.000 1.231 504 I N -3.375 116.943 120.570 -0.419 0.000 2.916 504 I HA -0.050 4.120 4.170 0.000 0.000 0.267 504 I C 0.402 176.427 176.117 -0.153 0.000 1.263 504 I CA 0.829 61.960 61.300 -0.281 0.000 1.471 504 I CB -1.464 36.350 38.000 -0.310 0.000 1.089 504 I HN -0.104 nan 8.210 nan 0.000 0.468 505 N N 1.307 119.925 118.700 -0.137 0.000 2.741 505 N HA -0.277 4.463 4.740 0.000 0.000 0.250 505 N C 0.132 175.607 175.510 -0.059 0.000 1.115 505 N CA 1.127 54.128 53.050 -0.081 0.000 0.724 505 N CB -1.290 37.160 38.487 -0.062 0.000 1.090 505 N HN 0.830 nan 8.380 nan 0.000 0.558 506 Q N -0.237 119.526 119.800 -0.062 0.000 2.293 506 Q HA 0.445 4.785 4.340 0.000 0.000 0.251 506 Q C -0.673 175.316 176.000 -0.019 0.000 0.930 506 Q CA 0.021 55.805 55.803 -0.033 0.000 0.893 506 Q CB 0.913 29.637 28.738 -0.022 0.000 1.215 506 Q HN 0.272 nan 8.270 nan 0.000 0.425 507 T N 4.243 118.790 114.554 -0.012 0.000 2.824 507 T HA 0.616 4.966 4.350 0.000 0.000 0.280 507 T C -0.558 174.140 174.700 -0.004 0.000 0.995 507 T CA -0.597 61.498 62.100 -0.008 0.000 1.009 507 T CB 0.510 69.371 68.868 -0.011 0.000 0.955 507 T HN 0.507 nan 8.240 nan 0.000 0.452 508 L N 1.502 122.724 121.223 -0.001 0.000 2.327 508 L HA 0.609 4.949 4.340 0.000 0.000 0.258 508 L C -0.110 176.752 176.870 -0.013 0.000 1.024 508 L CA -1.058 53.780 54.840 -0.003 0.000 0.825 508 L CB 2.327 44.390 42.059 0.007 0.000 1.386 508 L HN 0.566 nan 8.230 nan 0.000 0.417 509 E N 0.599 120.789 120.200 -0.018 0.000 2.166 509 E HA 0.433 4.783 4.350 0.000 0.000 0.275 509 E C -1.528 175.051 176.600 -0.034 0.000 0.941 509 E CA -0.703 55.679 56.400 -0.030 0.000 0.784 509 E CB 2.088 31.771 29.700 -0.028 0.000 1.115 509 E HN 0.306 nan 8.360 nan 0.000 0.399 510 V N 4.410 124.293 119.914 -0.053 0.000 2.408 510 V HA 0.098 4.218 4.120 0.000 0.000 0.267 510 V C 1.160 177.216 176.094 -0.064 0.000 1.047 510 V CA 0.105 62.368 62.300 -0.061 0.000 0.937 510 V CB 0.805 32.571 31.823 -0.095 0.000 0.999 510 V HN 0.904 nan 8.190 nan 0.000 0.472 511 T N 0.655 115.179 114.554 -0.051 0.000 3.054 511 T HA 0.649 4.999 4.350 0.000 0.000 0.255 511 T C 0.297 174.953 174.700 -0.075 0.000 1.035 511 T CA 0.411 62.481 62.100 -0.050 0.000 0.941 511 T CB 0.461 69.316 68.868 -0.023 0.000 1.026 511 T HN 1.157 nan 8.240 nan 0.000 0.533 512 A N 0.549 123.304 122.820 -0.108 0.000 2.580 512 A HA 0.623 4.943 4.320 0.000 0.000 0.301 512 A C -1.906 175.501 177.584 -0.294 0.000 1.054 512 A CA -0.946 50.947 52.037 -0.241 0.000 0.751 512 A CB 0.581 19.445 19.000 -0.226 0.000 1.275 512 A HN 0.252 nan 8.150 nan 0.000 0.403 513 I N 1.510 121.829 120.570 -0.420 0.000 2.474 513 I HA 0.609 4.779 4.170 0.000 0.000 0.294 513 I C -1.097 174.724 176.117 -0.493 0.000 1.005 513 I CA -0.286 60.834 61.300 -0.300 0.000 1.113 513 I CB 1.629 39.532 38.000 -0.161 0.000 1.289 513 I HN 0.564 nan 8.210 nan 0.000 0.436 514 Y N 3.475 123.779 120.300 0.007 0.000 2.361 514 Y HA 0.399 4.949 4.550 0.000 0.000 0.337 514 Y C -0.050 175.860 175.900 0.017 0.000 0.965 514 Y CA -1.300 56.807 58.100 0.012 0.000 1.091 514 Y CB 1.218 39.689 38.460 0.018 0.000 1.182 514 Y HN 0.624 nan 8.280 nan 0.000 0.450 515 D N 0.502 120.988 120.400 0.144 0.000 2.393 515 D HA 0.009 4.649 4.640 0.000 0.000 0.246 515 D C 0.443 176.801 176.300 0.096 0.000 1.275 515 D CA -0.319 53.735 54.000 0.091 0.000 0.979 515 D CB 0.682 41.516 40.800 0.057 0.000 1.101 515 D HN 0.665 nan 8.370 nan 0.000 0.505 516 E N -0.856 119.381 120.200 0.063 0.000 2.409 516 E HA -0.067 4.283 4.350 0.000 0.000 0.198 516 E C 1.489 178.116 176.600 0.045 0.000 1.024 516 E CA 0.842 57.273 56.400 0.051 0.000 0.861 516 E CB -0.168 29.553 29.700 0.035 0.000 0.788 516 E HN 0.545 nan 8.360 nan 0.000 0.521 517 A N 1.007 123.857 122.820 0.050 0.000 2.208 517 A HA -0.085 4.235 4.320 0.000 0.000 0.209 517 A C 0.313 177.925 177.584 0.047 0.000 1.161 517 A CA 0.483 52.544 52.037 0.041 0.000 0.782 517 A CB 0.173 19.196 19.000 0.039 0.000 0.816 517 A HN 0.125 nan 8.150 nan 0.000 0.477 518 D N -1.509 118.932 120.400 0.067 0.000 3.070 518 D HA -0.135 4.505 4.640 0.000 0.000 0.210 518 D C 0.018 176.390 176.300 0.120 0.000 1.103 518 D CA 1.579 55.611 54.000 0.054 0.000 0.980 518 D CB -1.102 39.696 40.800 -0.004 0.000 1.100 518 D HN 0.660 nan 8.370 nan 0.000 0.423 519 E N 1.028 121.318 120.200 0.150 0.000 2.249 519 E HA 0.330 4.680 4.350 0.000 0.000 0.280 519 E C -0.167 176.570 176.600 0.228 0.000 1.016 519 E CA -0.425 56.073 56.400 0.163 0.000 0.830 519 E CB 0.892 30.643 29.700 0.085 0.000 1.081 519 E HN 0.193 nan 8.360 nan 0.000 0.395 520 E N 3.798 124.131 120.200 0.221 0.000 2.392 520 E HA 0.250 4.600 4.350 0.000 0.000 0.264 520 E C -0.389 176.165 176.600 -0.078 0.000 1.024 520 E CA -0.251 56.125 56.400 -0.039 0.000 0.903 520 E CB 0.439 30.089 29.700 -0.084 0.000 0.963 520 E HN 0.536 nan 8.360 nan 0.000 0.432 521 I N 0.630 121.106 120.570 -0.157 0.000 2.828 521 I HA 0.333 4.503 4.170 0.000 0.000 0.302 521 I C 0.729 176.773 176.117 -0.122 0.000 1.101 521 I CA -0.786 60.455 61.300 -0.098 0.000 1.031 521 I CB 2.149 40.114 38.000 -0.058 0.000 1.231 521 I HN 0.555 nan 8.210 nan 0.000 0.427 522 S N 2.409 118.058 115.700 -0.085 0.000 2.423 522 S HA 0.050 4.520 4.470 0.000 0.000 0.231 522 S C 0.676 175.222 174.600 -0.089 0.000 1.014 522 S CA 0.710 58.859 58.200 -0.084 0.000 0.965 522 S CB -0.707 62.457 63.200 -0.060 0.000 0.785 522 S HN 1.065 nan 8.310 nan 0.000 0.495 523 S N -1.149 114.504 115.700 -0.079 0.000 2.565 523 S HA 0.624 5.094 4.470 0.000 0.000 0.274 523 S C -1.220 173.349 174.600 -0.052 0.000 1.144 523 S CA -0.821 57.333 58.200 -0.077 0.000 0.849 523 S CB 1.430 64.589 63.200 -0.068 0.000 1.103 523 S HN 0.064 nan 8.310 nan 0.000 0.455 524 S N 1.522 117.197 115.700 -0.041 0.000 2.605 524 S HA 0.590 5.060 4.470 0.000 0.000 0.308 524 S C 0.508 175.121 174.600 0.022 0.000 1.113 524 S CA -0.982 57.216 58.200 -0.004 0.000 1.049 524 S CB 0.308 63.517 63.200 0.016 0.000 1.001 524 S HN 0.792 nan 8.310 nan 0.000 0.480 525 I N 1.102 121.685 120.570 0.021 0.000 3.363 525 I HA 0.445 4.615 4.170 0.000 0.000 0.234 525 I C 1.028 177.176 176.117 0.053 0.000 1.263 525 I CA -0.946 60.376 61.300 0.037 0.000 0.921 525 I CB -0.064 37.949 38.000 0.021 0.000 1.614 525 I HN 0.640 nan 8.210 nan 0.000 0.879 526 C N 0.634 119.961 119.300 0.045 0.000 2.396 526 C HA 0.774 5.234 4.460 0.000 0.000 0.359 526 C C 1.559 176.547 174.990 -0.004 0.000 1.307 526 C CA 0.414 59.446 59.018 0.022 0.000 2.392 526 C CB 0.066 27.809 27.740 0.006 0.000 2.245 526 C HN 1.401 nan 8.230 nan 0.000 0.615 527 G N 1.265 110.045 108.800 -0.033 0.000 2.304 527 G HA2 -0.185 3.775 3.960 0.000 0.000 0.252 527 G HA3 -0.185 3.775 3.960 0.000 0.000 0.252 527 G C -0.236 174.645 174.900 -0.031 0.000 1.014 527 G CA 0.674 45.749 45.100 -0.042 0.000 0.619 527 G HN 0.928 nan 8.290 nan 0.000 0.525 528 D N 0.721 121.114 120.400 -0.010 0.000 2.382 528 D HA 0.493 5.133 4.640 0.000 0.000 0.245 528 D C 0.522 176.823 176.300 0.001 0.000 1.120 528 D CA 0.250 54.252 54.000 0.002 0.000 0.890 528 D CB 1.125 41.936 40.800 0.018 0.000 1.201 528 D HN 0.383 nan 8.370 nan 0.000 0.433 529 Q N 1.485 121.289 119.800 0.008 0.000 2.368 529 Q HA 0.484 4.824 4.340 0.000 0.000 0.256 529 Q C -1.143 174.881 176.000 0.039 0.000 0.980 529 Q CA -0.617 55.195 55.803 0.015 0.000 0.887 529 Q CB 0.903 29.648 28.738 0.012 0.000 1.221 529 Q HN 0.311 nan 8.270 nan 0.000 0.458 530 V N 1.106 121.051 119.914 0.052 0.000 2.914 530 V HA 0.715 4.835 4.120 0.000 0.000 0.314 530 V C -0.779 175.372 176.094 0.095 0.000 1.084 530 V CA -1.170 61.175 62.300 0.074 0.000 0.963 530 V CB 2.254 34.118 31.823 0.069 0.000 1.025 530 V HN 0.710 nan 8.190 nan 0.000 0.432 531 R N 2.689 123.267 120.500 0.130 0.000 2.295 531 R HA 0.738 5.078 4.340 0.000 0.000 0.324 531 R C -1.087 175.308 176.300 0.158 0.000 0.968 531 R CA -0.477 55.713 56.100 0.150 0.000 0.837 531 R CB 1.556 31.966 30.300 0.184 0.000 1.133 531 R HN 0.745 nan 8.270 nan 0.000 0.450 532 L N 3.001 124.282 121.223 0.098 0.000 2.325 532 L HA 0.544 4.884 4.340 0.000 0.000 0.278 532 L C 0.188 177.087 176.870 0.049 0.000 1.023 532 L CA -0.800 54.079 54.840 0.065 0.000 0.811 532 L CB 1.672 43.759 42.059 0.046 0.000 1.249 532 L HN 0.417 nan 8.230 nan 0.000 0.431 533 R N 2.826 123.359 120.500 0.055 0.000 2.229 533 R HA 0.606 4.946 4.340 0.000 0.000 0.332 533 R C -1.022 175.278 176.300 0.000 0.000 0.989 533 R CA -0.516 55.604 56.100 0.033 0.000 0.842 533 R CB 1.285 31.645 30.300 0.098 0.000 1.119 533 R HN 0.536 nan 8.270 nan 0.000 0.456 534 V N 1.554 121.460 119.914 -0.014 0.000 2.919 534 V HA 0.696 4.816 4.120 0.000 0.000 0.316 534 V C -0.734 175.352 176.094 -0.014 0.000 1.077 534 V CA -1.101 61.191 62.300 -0.013 0.000 0.977 534 V CB 1.770 33.589 31.823 -0.006 0.000 1.039 534 V HN 0.888 nan 8.190 nan 0.000 0.441 535 R N 1.643 122.136 120.500 -0.012 0.000 2.502 535 R HA 0.763 5.103 4.340 0.000 0.000 0.300 535 R C -0.324 175.971 176.300 -0.008 0.000 0.984 535 R CA 0.442 56.536 56.100 -0.010 0.000 0.882 535 R CB 1.551 31.845 30.300 -0.011 0.000 1.180 535 R HN 1.857 nan 8.270 nan 0.000 0.444 536 G N 2.278 111.075 108.800 -0.005 0.000 2.361 536 G HA2 -0.044 3.916 3.960 0.000 0.000 0.305 536 G HA3 -0.044 3.916 3.960 0.000 0.000 0.305 536 G C -1.757 173.144 174.900 0.002 0.000 1.367 536 G CA -0.840 44.258 45.100 -0.002 0.000 0.951 536 G HN 0.594 nan 8.290 nan 0.000 0.615 537 D N -0.099 120.303 120.400 0.003 0.000 2.472 537 D HA 0.358 4.998 4.640 0.000 0.000 0.248 537 D C 0.878 177.187 176.300 0.015 0.000 1.174 537 D CA 0.836 54.840 54.000 0.008 0.000 0.883 537 D CB 1.056 41.860 40.800 0.007 0.000 1.149 537 D HN 0.583 nan 8.370 nan 0.000 0.488 538 D N -0.394 120.018 120.400 0.020 0.000 2.497 538 D HA -0.053 4.587 4.640 0.000 0.000 0.256 538 D C 1.098 177.423 176.300 0.042 0.000 1.273 538 D CA 0.083 54.103 54.000 0.032 0.000 0.812 538 D CB -0.471 40.343 40.800 0.024 0.000 1.190 538 D HN 0.172 nan 8.370 nan 0.000 0.524 539 S N -0.500 115.220 115.700 0.034 0.000 2.571 539 S HA -0.163 4.307 4.470 0.000 0.000 0.245 539 S C 0.859 175.492 174.600 0.054 0.000 0.976 539 S CA 0.917 59.139 58.200 0.036 0.000 0.954 539 S CB -0.226 62.990 63.200 0.027 0.000 0.756 539 S HN 0.195 nan 8.310 nan 0.000 0.535 540 D N 0.493 120.939 120.400 0.078 0.000 2.422 540 D HA 0.192 4.832 4.640 0.000 0.000 0.218 540 D C 0.054 176.498 176.300 0.239 0.000 1.047 540 D CA 0.125 54.204 54.000 0.132 0.000 0.885 540 D CB 0.270 41.135 40.800 0.108 0.000 1.035 540 D HN 0.261 nan 8.370 nan 0.000 0.502 541 V N 3.632 123.665 119.914 0.198 0.000 2.475 541 V HA -0.014 4.106 4.120 0.000 0.000 0.292 541 V C 0.518 176.671 176.094 0.098 0.000 1.003 541 V CA 0.578 63.036 62.300 0.263 0.000 1.120 541 V CB -0.025 31.889 31.823 0.152 0.000 0.937 541 V HN 0.169 nan 8.190 nan 0.000 0.476 542 Q N 2.742 122.477 119.800 -0.108 0.000 2.484 542 Q HA 0.475 4.815 4.340 0.000 0.000 0.285 542 Q C -0.216 175.587 176.000 -0.328 0.000 1.097 542 Q CA -0.862 54.776 55.803 -0.275 0.000 0.802 542 Q CB 1.749 30.271 28.738 -0.360 0.000 1.444 542 Q HN 0.482 nan 8.270 nan 0.000 0.429 543 T N -0.234 114.205 114.554 -0.191 0.000 2.751 543 T HA 0.378 4.728 4.350 0.000 0.000 0.279 543 T C 0.862 175.477 174.700 -0.142 0.000 0.941 543 T CA 1.447 63.481 62.100 -0.110 0.000 1.192 543 T CB -0.965 67.872 68.868 -0.052 0.000 0.883 543 T HN 0.989 nan 8.240 nan 0.000 0.534 544 G N 3.835 112.590 108.800 -0.074 0.000 2.624 544 G HA2 -0.137 3.823 3.960 0.000 0.000 0.190 544 G HA3 -0.137 3.823 3.960 0.000 0.000 0.190 544 G C 0.133 175.109 174.900 0.127 0.000 1.008 544 G CA -0.436 44.670 45.100 0.010 0.000 0.731 544 G HN 0.698 nan 8.290 nan 0.000 0.478 545 Y N 0.320 120.643 120.300 0.038 0.000 2.335 545 Y HA 0.417 4.967 4.550 0.000 0.000 0.348 545 Y C 0.787 176.677 175.900 -0.017 0.000 1.280 545 Y CA -0.457 57.656 58.100 0.021 0.000 1.504 545 Y CB 1.044 39.511 38.460 0.012 0.000 1.366 545 Y HN 0.003 nan 8.280 nan 0.000 0.621 546 V N 3.160 123.155 119.914 0.135 0.000 2.531 546 V HA 0.212 4.332 4.120 0.000 0.000 0.301 546 V C -0.260 175.820 176.094 -0.022 0.000 1.034 546 V CA -0.986 61.304 62.300 -0.016 0.000 0.865 546 V CB 1.519 33.287 31.823 -0.092 0.000 0.995 546 V HN 0.522 nan 8.190 nan 0.000 0.424 547 L N 4.000 125.203 121.223 -0.034 0.000 2.410 547 L HA 0.543 4.883 4.340 0.000 0.000 0.273 547 L C 0.446 177.292 176.870 -0.040 0.000 1.152 547 L CA 0.692 55.556 54.840 0.040 0.000 0.855 547 L CB 1.186 43.348 42.059 0.172 0.000 1.129 547 L HN 0.833 nan 8.230 nan 0.000 0.463 548 T N 0.847 115.467 114.554 0.111 0.000 2.792 548 T HA 0.329 4.679 4.350 0.000 0.000 0.303 548 T C -0.625 174.214 174.700 0.232 0.000 1.310 548 T CA -0.530 61.640 62.100 0.118 0.000 1.007 548 T CB 1.744 70.592 68.868 -0.034 0.000 1.335 548 T HN 0.655 nan 8.240 nan 0.000 0.504 549 S N 0.949 116.772 115.700 0.205 0.000 2.548 549 S HA 0.265 4.735 4.470 0.000 0.000 0.277 549 S C 1.465 176.088 174.600 0.039 0.000 1.315 549 S CA 0.348 58.616 58.200 0.113 0.000 1.050 549 S CB 0.731 63.991 63.200 0.100 0.000 0.918 549 S HN 1.019 nan 8.310 nan 0.000 0.497 550 T N 0.350 114.914 114.554 0.016 0.000 3.163 550 T HA 0.068 4.418 4.350 0.000 0.000 0.260 550 T C 1.246 175.942 174.700 -0.007 0.000 1.156 550 T CA 0.220 62.319 62.100 -0.003 0.000 1.072 550 T CB -0.197 68.666 68.868 -0.009 0.000 0.937 550 T HN 0.517 nan 8.240 nan 0.000 0.528 551 K N 2.574 122.974 120.400 -0.000 0.000 2.017 551 K HA 0.103 4.423 4.320 0.000 0.000 0.207 551 K C 0.685 177.281 176.600 -0.007 0.000 1.035 551 K CA 0.842 57.129 56.287 -0.001 0.000 0.947 551 K CB -0.187 32.318 32.500 0.007 0.000 0.749 551 K HN 0.540 nan 8.250 nan 0.000 0.443 552 N N 2.845 121.541 118.700 -0.006 0.000 2.776 552 N HA 0.237 4.977 4.740 0.000 0.000 0.245 552 N C -2.730 172.740 175.510 -0.067 0.000 1.121 552 N CA -1.214 51.818 53.050 -0.031 0.000 0.852 552 N CB 1.567 40.054 38.487 0.001 0.000 1.142 552 N HN 0.042 nan 8.380 nan 0.000 0.514 553 P HA -0.026 nan 4.420 nan 0.000 0.271 553 P C 0.622 177.797 177.300 -0.208 0.000 1.216 553 P CA -0.193 62.839 63.100 -0.113 0.000 0.776 553 P CB 1.256 32.899 31.700 -0.096 0.000 0.881 554 V N 4.917 124.739 119.914 -0.153 0.000 2.814 554 V HA -0.067 4.053 4.120 0.000 0.000 0.307 554 V C 0.651 176.657 176.094 -0.146 0.000 1.089 554 V CA 0.251 62.470 62.300 -0.134 0.000 1.212 554 V CB -0.545 31.227 31.823 -0.086 0.000 0.912 554 V HN 0.500 nan 8.190 nan 0.000 0.497 555 H N 4.688 123.770 119.070 0.019 0.000 2.607 555 H HA 0.636 5.192 4.556 0.000 0.000 0.367 555 H C 0.252 175.584 175.328 0.006 0.000 1.181 555 H CA 0.240 56.299 56.048 0.018 0.000 1.402 555 H CB 1.392 31.173 29.762 0.032 0.000 1.474 555 H HN 0.947 nan 8.280 nan 0.000 0.596 556 A N 0.934 123.828 122.820 0.122 0.000 2.569 556 A HA 0.656 4.976 4.320 0.000 0.000 0.290 556 A C -0.342 177.278 177.584 0.059 0.000 1.136 556 A CA -0.417 51.656 52.037 0.061 0.000 0.710 556 A CB 2.578 21.590 19.000 0.021 0.000 1.303 556 A HN 0.675 nan 8.150 nan 0.000 0.413 557 T N -1.594 112.984 114.554 0.040 0.000 2.717 557 T HA 0.470 4.820 4.350 0.000 0.000 0.315 557 T C 0.144 174.887 174.700 0.072 0.000 1.746 557 T CA 0.610 62.746 62.100 0.061 0.000 1.001 557 T CB 0.703 69.622 68.868 0.085 0.000 1.673 557 T HN 1.625 nan 8.240 nan 0.000 0.498 558 T N -0.249 114.355 114.554 0.083 0.000 3.003 558 T HA 0.457 4.807 4.350 0.000 0.000 0.261 558 T C 0.550 175.311 174.700 0.101 0.000 1.003 558 T CA -0.274 61.876 62.100 0.085 0.000 0.917 558 T CB 0.123 69.016 68.868 0.042 0.000 1.084 558 T HN 0.432 nan 8.240 nan 0.000 0.522 559 R N 1.014 121.590 120.500 0.125 0.000 2.513 559 R HA 0.660 5.000 4.340 0.000 0.000 0.301 559 R C -1.693 174.722 176.300 0.193 0.000 0.968 559 R CA -0.724 55.420 56.100 0.073 0.000 0.872 559 R CB 1.760 32.074 30.300 0.023 0.000 1.177 559 R HN 0.427 nan 8.270 nan 0.000 0.444 560 F N 0.532 120.453 119.950 -0.048 0.000 2.686 560 F HA 0.645 5.172 4.527 0.000 0.000 0.311 560 F C -1.343 174.446 175.800 -0.018 0.000 1.128 560 F CA -1.300 56.683 58.000 -0.028 0.000 0.946 560 F CB 1.178 40.161 39.000 -0.029 0.000 1.336 560 F HN 0.207 nan 8.300 nan 0.000 0.457 561 I N 2.114 122.769 120.570 0.142 0.000 2.433 561 I HA 0.799 4.969 4.170 0.000 0.000 0.292 561 I C -0.588 175.653 176.117 0.206 0.000 1.001 561 I CA -1.046 60.293 61.300 0.064 0.000 1.119 561 I CB 1.747 39.788 38.000 0.068 0.000 1.289 561 I HN 0.984 nan 8.210 nan 0.000 0.438 562 A N 5.467 128.392 122.820 0.176 0.000 2.520 562 A HA 0.509 4.829 4.320 0.000 0.000 0.298 562 A C -0.908 176.773 177.584 0.162 0.000 1.051 562 A CA -0.625 51.571 52.037 0.265 0.000 0.690 562 A CB 1.596 20.938 19.000 0.571 0.000 1.281 562 A HN 0.692 nan 8.150 nan 0.000 0.402 563 Q N 0.372 120.223 119.800 0.086 0.000 2.395 563 Q HA 0.423 4.763 4.340 0.000 0.000 0.271 563 Q C -0.931 175.081 176.000 0.020 0.000 1.026 563 Q CA 0.710 56.530 55.803 0.028 0.000 0.900 563 Q CB 0.665 29.375 28.738 -0.047 0.000 1.266 563 Q HN 0.607 nan 8.270 nan 0.000 0.430 564 I N 1.288 121.880 120.570 0.037 0.000 2.548 564 I HA 0.336 4.506 4.170 0.000 0.000 0.287 564 I C -0.974 175.149 176.117 0.010 0.000 1.103 564 I CA -0.748 60.584 61.300 0.053 0.000 1.049 564 I CB 1.985 40.108 38.000 0.206 0.000 1.232 564 I HN 0.544 nan 8.210 nan 0.000 0.429 565 A N 7.328 130.129 122.820 -0.031 0.000 2.260 565 A HA 0.657 4.977 4.320 0.000 0.000 0.312 565 A C -0.419 177.155 177.584 -0.016 0.000 1.321 565 A CA -0.374 51.642 52.037 -0.036 0.000 0.928 565 A CB -0.015 18.949 19.000 -0.060 0.000 1.158 565 A HN 0.532 nan 8.150 nan 0.000 0.542 566 I N 2.799 123.355 120.570 -0.022 0.000 2.588 566 I HA 0.112 4.282 4.170 0.000 0.000 0.283 566 I C 0.891 176.992 176.117 -0.026 0.000 1.119 566 I CA 0.652 61.934 61.300 -0.030 0.000 1.419 566 I CB 0.708 38.665 38.000 -0.072 0.000 1.394 566 I HN 0.708 nan 8.210 nan 0.000 0.562 567 L N 3.619 124.834 121.223 -0.014 0.000 2.777 567 L HA 0.326 4.666 4.340 0.000 0.000 0.172 567 L C 0.445 177.312 176.870 -0.006 0.000 1.179 567 L CA 0.269 55.103 54.840 -0.011 0.000 0.859 567 L CB -0.085 41.971 42.059 -0.005 0.000 1.269 567 L HN 0.391 nan 8.230 nan 0.000 0.511 568 E N 1.112 121.315 120.200 0.005 0.000 2.546 568 E HA 0.361 4.711 4.350 0.000 0.000 0.227 568 E C -1.318 175.292 176.600 0.017 0.000 1.009 568 E CA 0.004 56.411 56.400 0.011 0.000 0.813 568 E CB 0.251 29.962 29.700 0.019 0.000 1.269 568 E HN -0.082 nan 8.360 nan 0.000 0.432 569 L N 3.661 124.883 121.223 -0.002 0.000 2.360 569 L HA 0.541 4.881 4.340 0.000 0.000 0.271 569 L C -1.762 175.118 176.870 0.017 0.000 1.057 569 L CA -1.648 53.188 54.840 -0.006 0.000 0.803 569 L CB 1.544 43.561 42.059 -0.069 0.000 1.207 569 L HN 0.369 nan 8.230 nan 0.000 0.445 570 P HA 0.205 nan 4.420 nan 0.000 0.312 570 P C 0.260 177.579 177.300 0.032 0.000 1.397 570 P CA 0.139 63.261 63.100 0.036 0.000 1.197 570 P CB 1.711 33.440 31.700 0.049 0.000 1.605 571 S N -1.046 114.674 115.700 0.033 0.000 4.406 571 S HA 0.318 4.788 4.470 0.000 0.000 0.160 571 S C -0.043 174.563 174.600 0.010 0.000 0.981 571 S CA -0.265 57.945 58.200 0.016 0.000 1.170 571 S CB -0.637 62.565 63.200 0.002 0.000 1.909 571 S HN -0.025 nan 8.310 nan 0.000 0.836 572 I N 3.079 123.655 120.570 0.010 0.000 2.764 572 I HA 0.454 4.624 4.170 0.000 0.000 0.294 572 I C -1.175 174.927 176.117 -0.024 0.000 1.045 572 I CA -0.645 60.674 61.300 0.032 0.000 1.340 572 I CB 1.288 39.275 38.000 -0.021 0.000 1.436 572 I HN 0.451 nan 8.210 nan 0.000 0.567 573 L N 6.661 127.845 121.223 -0.064 0.000 2.406 573 L HA 0.512 4.852 4.340 0.000 0.000 0.270 573 L C -1.179 175.574 176.870 -0.196 0.000 0.982 573 L CA -0.130 54.529 54.840 -0.303 0.000 0.843 573 L CB 0.891 42.593 42.059 -0.596 0.000 1.225 573 L HN 0.775 nan 8.230 nan 0.000 0.412 574 T N -0.046 114.446 114.554 -0.102 0.000 3.109 574 T HA 0.379 4.729 4.350 0.000 0.000 0.311 574 T C 0.810 175.516 174.700 0.011 0.000 1.011 574 T CA 0.381 62.461 62.100 -0.033 0.000 1.026 574 T CB 1.484 70.376 68.868 0.041 0.000 1.047 574 T HN 0.620 nan 8.240 nan 0.000 0.448 575 T N 3.708 118.271 114.554 0.016 0.000 11.097 575 T HA -0.369 3.981 4.350 0.000 0.000 0.403 575 T C 2.116 176.903 174.700 0.144 0.000 1.451 575 T CA 3.055 65.211 62.100 0.093 0.000 2.349 575 T CB -1.558 67.347 68.868 0.061 0.000 2.818 575 T HN 1.250 nan 8.240 nan 0.000 0.965 576 G N 0.144 109.007 108.800 0.105 0.000 2.485 576 G HA2 -0.167 3.793 3.960 0.000 0.000 0.221 576 G HA3 -0.167 3.793 3.960 0.000 0.000 0.221 576 G C 0.505 175.493 174.900 0.147 0.000 1.115 576 G CA 0.790 45.950 45.100 0.100 0.000 0.751 576 G HN 0.755 nan 8.290 nan 0.000 0.567 577 Y N 1.845 122.180 120.300 0.058 0.000 2.865 577 Y HA 0.203 4.753 4.550 0.000 0.000 0.338 577 Y C 0.765 176.802 175.900 0.229 0.000 1.269 577 Y CA 0.471 58.622 58.100 0.086 0.000 1.585 577 Y CB 0.345 38.755 38.460 -0.083 0.000 1.224 577 Y HN 0.078 nan 8.280 nan 0.000 0.554 578 S N 5.508 121.076 115.700 -0.220 0.000 2.568 578 S HA 0.867 5.337 4.470 0.000 0.000 0.302 578 S C -0.649 173.813 174.600 -0.230 0.000 1.082 578 S CA 0.084 58.222 58.200 -0.103 0.000 1.009 578 S CB 0.524 63.669 63.200 -0.093 0.000 1.069 578 S HN 1.081 nan 8.310 nan 0.000 0.500 579 C N 0.983 120.270 119.300 -0.022 0.000 3.271 579 C HA 0.717 5.177 4.460 0.000 0.000 0.362 579 C C -1.238 173.788 174.990 0.059 0.000 1.567 579 C CA -0.756 58.276 59.018 0.023 0.000 1.144 579 C CB 0.022 27.863 27.740 0.168 0.000 1.807 579 C HN 0.657 nan 8.230 nan 0.000 0.423 580 V N 2.269 122.246 119.914 0.104 0.000 2.394 580 V HA 0.552 4.672 4.120 0.000 0.000 0.282 580 V C 0.192 176.393 176.094 0.179 0.000 1.031 580 V CA -0.013 62.349 62.300 0.103 0.000 0.881 580 V CB 1.271 33.181 31.823 0.145 0.000 0.982 580 V HN 0.959 nan 8.190 nan 0.000 0.451 581 M N 5.383 125.026 119.600 0.072 0.000 2.336 581 M HA 0.515 4.995 4.480 0.000 0.000 0.342 581 M C -1.083 175.246 176.300 0.049 0.000 1.128 581 M CA -0.197 55.158 55.300 0.092 0.000 1.016 581 M CB 1.074 33.611 32.600 -0.105 0.000 1.665 581 M HN 0.702 nan 8.290 nan 0.000 0.445 582 H N 6.479 125.569 119.070 0.032 0.000 2.725 582 H HA 0.354 4.910 4.556 0.000 0.000 0.283 582 H C 0.392 175.720 175.328 -0.000 0.000 1.110 582 H CA -0.438 55.617 56.048 0.011 0.000 1.289 582 H CB 1.253 31.041 29.762 0.043 0.000 1.400 582 H HN 0.787 nan 8.280 nan 0.000 0.493 583 I N 1.695 122.222 120.570 -0.071 0.000 2.385 583 I HA -0.087 4.083 4.170 0.000 0.000 0.244 583 I C 1.456 177.390 176.117 -0.304 0.000 1.089 583 I CA 0.941 62.119 61.300 -0.203 0.000 1.410 583 I CB 0.201 37.915 38.000 -0.478 0.000 1.117 583 I HN 0.664 nan 8.210 nan 0.000 0.429 584 H N -2.852 116.163 119.070 -0.092 0.000 4.625 584 H HA 0.118 4.674 4.556 0.000 0.000 0.386 584 H C 1.083 176.415 175.328 0.006 0.000 1.193 584 H CA -0.049 55.901 56.048 -0.163 0.000 0.476 584 H CB 0.362 29.977 29.762 -0.245 0.000 1.208 584 H HN -0.313 nan 8.280 nan 0.000 0.679 585 T N 0.397 115.204 114.554 0.422 0.000 2.969 585 T HA 0.033 4.383 4.350 0.000 0.000 0.271 585 T C 0.629 175.449 174.700 0.200 0.000 1.127 585 T CA 0.991 63.242 62.100 0.253 0.000 1.102 585 T CB -1.044 67.914 68.868 0.149 0.000 0.855 585 T HN 0.561 nan 8.240 nan 0.000 0.536 586 A N -0.066 122.899 122.820 0.241 0.000 2.320 586 A HA 0.708 5.028 4.320 0.000 0.000 0.334 586 A C -0.863 176.658 177.584 -0.105 0.000 1.147 586 A CA -0.541 51.522 52.037 0.042 0.000 0.820 586 A CB 1.718 20.748 19.000 0.049 0.000 1.218 586 A HN 0.214 nan 8.150 nan 0.000 0.482 587 V N 1.072 120.892 119.914 -0.155 0.000 2.760 587 V HA 0.690 4.810 4.120 0.000 0.000 0.309 587 V C -0.944 175.029 176.094 -0.200 0.000 1.077 587 V CA -0.345 61.782 62.300 -0.289 0.000 0.910 587 V CB 1.951 33.529 31.823 -0.409 0.000 1.008 587 V HN 1.051 nan 8.190 nan 0.000 0.424 588 E N 2.339 122.423 120.200 -0.194 0.000 2.363 588 E HA 0.425 4.775 4.350 0.000 0.000 0.281 588 E C -0.940 175.610 176.600 -0.084 0.000 0.953 588 E CA -0.715 55.617 56.400 -0.113 0.000 0.778 588 E CB 1.897 31.541 29.700 -0.094 0.000 1.220 588 E HN 0.862 nan 8.360 nan 0.000 0.431 589 E N 2.239 122.405 120.200 -0.056 0.000 2.344 589 E HA 0.462 4.812 4.350 0.000 0.000 0.270 589 E C -1.120 175.457 176.600 -0.039 0.000 1.021 589 E CA -0.422 55.955 56.400 -0.038 0.000 0.887 589 E CB 1.191 30.874 29.700 -0.030 0.000 0.997 589 E HN 0.172 nan 8.360 nan 0.000 0.429 590 V N 3.597 123.488 119.914 -0.037 0.000 2.932 590 V HA 0.664 4.784 4.120 0.000 0.000 0.307 590 V C -1.259 174.804 176.094 -0.052 0.000 1.147 590 V CA 0.137 62.396 62.300 -0.068 0.000 0.951 590 V CB 2.371 34.123 31.823 -0.120 0.000 1.031 590 V HN 1.006 nan 8.190 nan 0.000 0.426 591 S N 4.690 120.341 115.700 -0.081 0.000 2.569 591 S HA 0.740 5.210 4.470 0.000 0.000 0.280 591 S C -0.998 173.565 174.600 -0.060 0.000 1.111 591 S CA -0.630 57.583 58.200 0.021 0.000 0.887 591 S CB 1.643 64.867 63.200 0.041 0.000 1.095 591 S HN 0.453 nan 8.310 nan 0.000 0.476 592 F N 1.489 121.449 119.950 0.016 0.000 2.427 592 F HA 0.567 5.094 4.527 0.000 0.000 0.352 592 F C 1.459 177.240 175.800 -0.032 0.000 1.100 592 F CA -0.115 57.874 58.000 -0.018 0.000 1.191 592 F CB 1.146 40.165 39.000 0.032 0.000 1.128 592 F HN 0.939 nan 8.300 nan 0.000 0.533 593 A N 4.229 127.082 122.820 0.055 0.000 1.844 593 A HA 0.183 4.503 4.320 0.000 0.000 0.212 593 A C 0.310 177.928 177.584 0.055 0.000 1.221 593 A CA 0.783 52.836 52.037 0.027 0.000 0.607 593 A CB 0.052 19.030 19.000 -0.036 0.000 0.878 593 A HN 0.705 nan 8.150 nan 0.000 0.451 594 K N -1.218 119.212 120.400 0.049 0.000 2.508 594 K HA 0.632 4.953 4.320 0.000 0.000 0.260 594 K C -2.029 174.600 176.600 0.048 0.000 0.949 594 K CA -0.728 55.580 56.287 0.034 0.000 0.834 594 K CB 1.846 34.341 32.500 -0.007 0.000 1.365 594 K HN 0.074 nan 8.250 nan 0.000 0.437 595 L N 2.727 123.958 121.223 0.014 0.000 2.265 595 L HA 0.318 4.658 4.340 0.000 0.000 0.289 595 L C 0.722 177.542 176.870 -0.083 0.000 1.033 595 L CA 0.036 54.871 54.840 -0.008 0.000 0.814 595 L CB 0.851 42.889 42.059 -0.036 0.000 1.203 595 L HN 0.616 nan 8.230 nan 0.000 0.423 596 L N 2.121 123.273 121.223 -0.119 0.000 2.253 596 L HA 0.212 4.552 4.340 0.000 0.000 0.205 596 L C 0.017 176.471 176.870 -0.693 0.000 1.078 596 L CA 0.356 54.986 54.840 -0.351 0.000 0.805 596 L CB 0.002 41.898 42.059 -0.272 0.000 0.963 596 L HN 0.660 nan 8.230 nan 0.000 0.459 597 H N -2.270 116.794 119.070 -0.011 0.000 2.990 597 H HA 0.434 4.990 4.556 0.000 0.000 0.336 597 H C -0.981 174.323 175.328 -0.039 0.000 1.306 597 H CA -0.825 55.209 56.048 -0.023 0.000 1.118 597 H CB 1.908 31.661 29.762 -0.016 0.000 1.856 597 H HN -0.226 nan 8.280 nan 0.000 0.538 598 K N 0.669 121.125 120.400 0.092 0.000 2.211 598 K HA 0.721 5.041 4.320 0.000 0.000 0.237 598 K C -1.542 175.070 176.600 0.020 0.000 1.002 598 K CA -0.712 55.582 56.287 0.011 0.000 0.885 598 K CB 1.082 33.556 32.500 -0.043 0.000 1.136 598 K HN 0.416 nan 8.250 nan 0.000 0.448 599 L N 1.625 122.840 121.223 -0.013 0.000 2.436 599 L HA 0.319 4.659 4.340 0.000 0.000 0.268 599 L C -0.331 176.521 176.870 -0.030 0.000 0.974 599 L CA -0.719 54.108 54.840 -0.022 0.000 0.826 599 L CB 1.843 43.888 42.059 -0.024 0.000 1.291 599 L HN 0.681 nan 8.230 nan 0.000 0.406 600 D N 0.931 121.313 120.400 -0.029 0.000 2.197 600 D HA 0.192 4.832 4.640 0.000 0.000 0.290 600 D C 1.103 177.386 176.300 -0.028 0.000 1.145 600 D CA 0.077 54.060 54.000 -0.029 0.000 1.061 600 D CB 0.559 41.344 40.800 -0.025 0.000 1.151 600 D HN 0.382 nan 8.370 nan 0.000 0.504 601 K N -0.505 119.880 120.400 -0.024 0.000 1.974 601 K HA -0.031 4.289 4.320 0.000 0.000 0.211 601 K C 1.184 177.770 176.600 -0.023 0.000 1.039 601 K CA 0.920 57.193 56.287 -0.023 0.000 0.947 601 K CB -0.577 31.912 32.500 -0.019 0.000 0.735 601 K HN 0.201 nan 8.250 nan 0.000 0.441 602 T N 2.218 116.759 114.554 -0.021 0.000 4.354 602 T HA -0.018 4.332 4.350 0.000 0.000 0.234 602 T C -0.595 174.090 174.700 -0.026 0.000 0.798 602 T CA -0.222 61.866 62.100 -0.021 0.000 0.885 602 T CB -1.459 67.398 68.868 -0.018 0.000 1.350 602 T HN 0.203 nan 8.240 nan 0.000 0.755 603 N N 2.776 121.458 118.700 -0.029 0.000 2.777 603 N HA -0.167 4.573 4.740 0.000 0.000 0.290 603 N C -0.164 175.321 175.510 -0.042 0.000 1.040 603 N CA 0.873 53.902 53.050 -0.035 0.000 0.819 603 N CB -0.550 37.917 38.487 -0.034 0.000 0.952 603 N HN 0.686 nan 8.380 nan 0.000 0.584 604 R N 0.663 121.138 120.500 -0.042 0.000 2.536 604 R HA 0.296 4.636 4.340 0.000 0.000 0.279 604 R C 0.641 176.899 176.300 -0.070 0.000 1.001 604 R CA -0.691 55.378 56.100 -0.052 0.000 1.027 604 R CB 1.123 31.400 30.300 -0.037 0.000 1.096 604 R HN 0.054 nan 8.270 nan 0.000 0.502 605 K N 1.346 121.680 120.400 -0.110 0.000 2.222 605 K HA 0.053 4.373 4.320 0.000 0.000 0.243 605 K C -0.478 176.074 176.600 -0.079 0.000 1.160 605 K CA -0.091 56.074 56.287 -0.203 0.000 1.090 605 K CB 0.236 32.493 32.500 -0.405 0.000 1.694 605 K HN 0.573 nan 8.250 nan 0.000 0.361 606 S N 2.918 118.625 115.700 0.011 0.000 2.752 606 S HA -0.067 4.403 4.470 0.000 0.000 0.329 606 S C -0.038 174.653 174.600 0.150 0.000 1.204 606 S CA -0.221 58.012 58.200 0.054 0.000 1.252 606 S CB 0.061 63.277 63.200 0.025 0.000 1.053 606 S HN 0.473 nan 8.310 nan 0.000 0.533 607 K N 3.296 123.776 120.400 0.134 0.000 2.159 607 K HA 0.377 4.697 4.320 0.000 0.000 0.266 607 K C -0.584 176.046 176.600 0.050 0.000 0.975 607 K CA -0.789 55.575 56.287 0.129 0.000 0.865 607 K CB 0.663 33.240 32.500 0.128 0.000 1.087 607 K HN 0.630 nan 8.250 nan 0.000 0.446 608 K N 3.333 123.747 120.400 0.023 0.000 2.139 608 K HA 0.454 4.774 4.320 0.000 0.000 0.243 608 K C -2.436 174.154 176.600 -0.016 0.000 0.983 608 K CA -1.796 54.494 56.287 0.006 0.000 0.890 608 K CB 0.515 33.014 32.500 -0.002 0.000 1.090 608 K HN 0.415 nan 8.250 nan 0.000 0.445 609 P HA 0.249 nan 4.420 nan 0.000 0.284 609 P C -2.544 174.714 177.300 -0.070 0.000 1.253 609 P CA -1.572 61.474 63.100 -0.090 0.000 0.800 609 P CB 0.015 31.630 31.700 -0.141 0.000 0.961 610 P HA 0.028 nan 4.420 nan 0.000 0.263 610 P C 1.097 178.350 177.300 -0.079 0.000 1.175 610 P CA 0.206 63.233 63.100 -0.122 0.000 0.761 610 P CB 0.213 31.819 31.700 -0.157 0.000 0.794 611 M N 3.152 122.725 119.600 -0.045 0.000 2.334 611 M HA 0.110 4.590 4.480 0.000 0.000 0.266 611 M C 0.348 176.750 176.300 0.170 0.000 1.082 611 M CA 1.399 56.752 55.300 0.088 0.000 1.141 611 M CB -0.405 32.312 32.600 0.195 0.000 1.380 611 M HN 0.422 nan 8.290 nan 0.000 0.440 612 F N -2.141 117.771 119.950 -0.063 0.000 2.713 612 F HA 0.719 5.246 4.527 0.000 0.000 0.311 612 F C -1.300 174.439 175.800 -0.102 0.000 1.141 612 F CA -1.535 56.412 58.000 -0.089 0.000 0.939 612 F CB 0.515 39.470 39.000 -0.074 0.000 1.325 612 F HN -0.157 nan 8.300 nan 0.000 0.453 613 A N 0.840 123.566 122.820 -0.156 0.000 2.346 613 A HA 0.906 5.226 4.320 0.000 0.000 0.313 613 A C -0.799 176.737 177.584 -0.081 0.000 1.140 613 A CA -0.453 51.429 52.037 -0.258 0.000 0.826 613 A CB 1.701 20.558 19.000 -0.240 0.000 1.332 613 A HN 1.169 nan 8.150 nan 0.000 0.457 614 T N -0.539 113.952 114.554 -0.105 0.000 2.843 614 T HA 0.423 4.773 4.350 0.000 0.000 0.302 614 T C -0.651 174.021 174.700 -0.047 0.000 1.232 614 T CA -0.666 61.426 62.100 -0.014 0.000 1.009 614 T CB 1.053 69.963 68.868 0.071 0.000 1.254 614 T HN 0.910 nan 8.240 nan 0.000 0.504 615 K N 1.048 121.433 120.400 -0.025 0.000 2.586 615 K HA 0.200 4.520 4.320 0.000 0.000 0.280 615 K C 1.017 177.599 176.600 -0.030 0.000 0.972 615 K CA 1.513 57.784 56.287 -0.027 0.000 1.040 615 K CB -0.554 31.940 32.500 -0.010 0.000 0.870 615 K HN 1.142 nan 8.250 nan 0.000 0.497 616 G N 3.703 112.484 108.800 -0.031 0.000 2.323 616 G HA2 -0.283 3.677 3.960 0.000 0.000 0.292 616 G HA3 -0.283 3.677 3.960 0.000 0.000 0.292 616 G C -0.280 174.597 174.900 -0.039 0.000 1.040 616 G CA 0.733 45.815 45.100 -0.030 0.000 0.942 616 G HN 0.625 nan 8.290 nan 0.000 0.506 617 M N -0.521 119.049 119.600 -0.051 0.000 2.213 617 M HA 0.520 5.000 4.480 0.000 0.000 0.286 617 M C -0.076 176.188 176.300 -0.059 0.000 1.008 617 M CA -0.897 54.365 55.300 -0.062 0.000 0.937 617 M CB 1.056 33.602 32.600 -0.089 0.000 1.600 617 M HN 0.061 nan 8.290 nan 0.000 0.450 618 K N 3.748 124.118 120.400 -0.050 0.000 2.258 618 K HA 0.550 4.870 4.320 0.000 0.000 0.264 618 K C -0.626 175.954 176.600 -0.034 0.000 1.007 618 K CA 0.062 56.326 56.287 -0.039 0.000 0.941 618 K CB 0.950 33.428 32.500 -0.037 0.000 0.966 618 K HN 0.626 nan 8.250 nan 0.000 0.480 619 I N 2.607 123.171 120.570 -0.009 0.000 2.800 619 I HA 0.326 4.496 4.170 0.000 0.000 0.294 619 I C -2.017 174.133 176.117 0.056 0.000 1.538 619 I CA -0.725 60.581 61.300 0.009 0.000 1.010 619 I CB 1.732 39.717 38.000 -0.025 0.000 1.381 619 I HN 0.752 nan 8.210 nan 0.000 0.462 620 I N 6.657 127.278 120.570 0.085 0.000 2.439 620 I HA 0.809 4.979 4.170 0.000 0.000 0.285 620 I C -0.910 175.271 176.117 0.106 0.000 1.021 620 I CA -0.071 61.298 61.300 0.114 0.000 1.091 620 I CB 1.328 39.410 38.000 0.137 0.000 1.242 620 I HN 0.757 nan 8.210 nan 0.000 0.439 621 A N 6.095 128.978 122.820 0.104 0.000 2.475 621 A HA 0.664 4.984 4.320 0.000 0.000 0.281 621 A C -1.271 176.305 177.584 -0.014 0.000 1.263 621 A CA -0.683 51.404 52.037 0.082 0.000 0.776 621 A CB 1.645 20.785 19.000 0.233 0.000 1.347 621 A HN 0.761 nan 8.150 nan 0.000 0.443 622 E N 0.310 120.474 120.200 -0.061 0.000 2.176 622 E HA 0.537 4.887 4.350 0.000 0.000 0.267 622 E C -1.875 174.525 176.600 -0.334 0.000 0.893 622 E CA -0.530 55.759 56.400 -0.186 0.000 0.761 622 E CB 0.991 30.628 29.700 -0.105 0.000 1.133 622 E HN 0.381 nan 8.360 nan 0.000 0.409 623 L N 3.427 124.249 121.223 -0.668 0.000 2.334 623 L HA 0.452 4.792 4.340 0.000 0.000 0.276 623 L C -0.290 176.234 176.870 -0.576 0.000 1.014 623 L CA -0.476 53.887 54.840 -0.794 0.000 0.815 623 L CB 1.692 42.984 42.059 -1.279 0.000 1.268 623 L HN 0.617 nan 8.230 nan 0.000 0.428 624 E N 0.450 120.459 120.200 -0.317 0.000 2.238 624 E HA 0.672 5.022 4.350 0.000 0.000 0.267 624 E C -0.928 175.623 176.600 -0.082 0.000 0.887 624 E CA -0.666 55.647 56.400 -0.144 0.000 0.769 624 E CB 2.327 31.976 29.700 -0.085 0.000 1.187 624 E HN 0.638 nan 8.360 nan 0.000 0.416 625 T N -0.712 113.834 114.554 -0.013 0.000 2.887 625 T HA 0.180 4.530 4.350 0.000 0.000 0.288 625 T C 0.793 175.494 174.700 0.003 0.000 1.021 625 T CA -0.877 61.222 62.100 -0.000 0.000 1.000 625 T CB 1.814 70.701 68.868 0.032 0.000 1.034 625 T HN 0.183 nan 8.240 nan 0.000 0.467 626 Q N 1.188 120.987 119.800 -0.002 0.000 2.181 626 Q HA 0.035 4.375 4.340 0.000 0.000 0.205 626 Q C 1.152 177.159 176.000 0.012 0.000 0.980 626 Q CA 1.545 57.350 55.803 0.002 0.000 0.862 626 Q CB -0.359 28.378 28.738 -0.001 0.000 0.905 626 Q HN 0.993 nan 8.270 nan 0.000 0.429 627 T N -2.768 111.797 114.554 0.019 0.000 2.896 627 T HA 0.550 4.900 4.350 0.000 0.000 0.297 627 T C -2.904 171.817 174.700 0.035 0.000 1.108 627 T CA -2.333 59.785 62.100 0.030 0.000 1.004 627 T CB 2.253 71.149 68.868 0.046 0.000 1.159 627 T HN -0.268 nan 8.240 nan 0.000 0.499 628 P HA 0.362 nan 4.420 nan 0.000 0.267 628 P C -0.800 176.524 177.300 0.040 0.000 1.205 628 P CA -0.421 62.696 63.100 0.029 0.000 0.765 628 P CB 0.687 32.392 31.700 0.009 0.000 0.828 629 V N 4.597 124.523 119.914 0.021 0.000 2.638 629 V HA 0.383 4.503 4.120 0.000 0.000 0.306 629 V C -0.715 175.379 176.094 0.000 0.000 1.052 629 V CA -0.806 61.505 62.300 0.018 0.000 0.885 629 V CB 1.327 33.125 31.823 -0.042 0.000 0.999 629 V HN 0.567 nan 8.190 nan 0.000 0.424 630 C N 8.416 127.759 119.300 0.072 0.000 2.653 630 C HA 0.666 5.126 4.460 0.000 0.000 0.421 630 C C 0.446 175.492 174.990 0.093 0.000 1.334 630 C CA -0.150 58.927 59.018 0.097 0.000 1.885 630 C CB -1.138 26.688 27.740 0.143 0.000 2.645 630 C HN 1.091 nan 8.230 nan 0.000 0.601 631 M N 1.104 120.740 119.600 0.059 0.000 2.949 631 M HA 0.718 5.198 4.480 0.000 0.000 0.270 631 M C -1.807 174.547 176.300 0.089 0.000 1.221 631 M CA -0.489 54.826 55.300 0.025 0.000 0.818 631 M CB 1.995 34.482 32.600 -0.189 0.000 1.635 631 M HN 0.384 nan 8.290 nan 0.000 0.492 632 E N 0.848 121.108 120.200 0.101 0.000 2.390 632 E HA 0.476 4.826 4.350 0.000 0.000 0.277 632 E C -1.485 175.188 176.600 0.122 0.000 0.939 632 E CA -0.778 55.716 56.400 0.156 0.000 0.769 632 E CB 2.664 32.545 29.700 0.303 0.000 1.251 632 E HN 0.681 nan 8.360 nan 0.000 0.450 633 R N 1.061 121.613 120.500 0.087 0.000 2.583 633 R HA -0.009 4.331 4.340 0.000 0.000 0.274 633 R C 1.164 177.547 176.300 0.138 0.000 0.998 633 R CA 0.045 56.206 56.100 0.102 0.000 1.081 633 R CB 0.153 30.483 30.300 0.050 0.000 0.940 633 R HN 0.506 nan 8.270 nan 0.000 0.413 634 F N 2.625 122.598 119.950 0.039 0.000 2.192 634 F HA -0.226 4.301 4.527 0.000 0.000 0.301 634 F C 2.001 177.807 175.800 0.011 0.000 1.079 634 F CA 1.796 59.815 58.000 0.032 0.000 1.303 634 F CB 0.017 39.023 39.000 0.009 0.000 1.024 634 F HN 0.635 nan 8.300 nan 0.000 0.494 635 E N -0.457 119.765 120.200 0.038 0.000 2.338 635 E HA -0.180 4.170 4.350 0.000 0.000 0.197 635 E C 1.212 177.700 176.600 -0.187 0.000 1.007 635 E CA 1.265 57.627 56.400 -0.064 0.000 0.849 635 E CB -0.032 29.680 29.700 0.019 0.000 0.774 635 E HN 0.529 nan 8.360 nan 0.000 0.506 636 D N -1.277 118.995 120.400 -0.214 0.000 2.490 636 D HA 0.005 4.645 4.640 0.000 0.000 0.244 636 D C -0.269 175.631 176.300 -0.666 0.000 0.979 636 D CA 0.672 54.427 54.000 -0.409 0.000 0.924 636 D CB 0.433 41.041 40.800 -0.319 0.000 1.075 636 D HN 0.108 nan 8.370 nan 0.000 0.488 637 Y N 1.187 121.436 120.300 -0.085 0.000 2.373 637 Y HA 0.218 4.768 4.550 0.000 0.000 0.327 637 Y C 1.120 176.948 175.900 -0.120 0.000 1.036 637 Y CA -0.521 57.536 58.100 -0.072 0.000 1.265 637 Y CB 1.574 40.040 38.460 0.009 0.000 1.108 637 Y HN -0.270 nan 8.280 nan 0.000 0.471 638 Q N 1.177 120.881 119.800 -0.160 0.000 2.077 638 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 638 Q C 1.483 177.559 176.000 0.127 0.000 0.989 638 Q CA 2.191 57.775 55.803 -0.364 0.000 0.853 638 Q CB -0.135 28.312 28.738 -0.486 0.000 0.907 638 Q HN 0.853 nan 8.270 nan 0.000 0.418 639 Y N 0.353 120.698 120.300 0.075 0.000 2.256 639 Y HA -0.205 4.345 4.550 0.000 0.000 0.288 639 Y C 1.815 177.821 175.900 0.177 0.000 1.155 639 Y CA 1.256 59.430 58.100 0.123 0.000 1.203 639 Y CB 0.131 38.635 38.460 0.074 0.000 0.980 639 Y HN 0.106 nan 8.280 nan 0.000 0.530 640 M N -1.177 118.521 119.600 0.163 0.000 2.558 640 M HA 0.116 4.596 4.480 0.000 0.000 0.255 640 M C 2.103 178.477 176.300 0.122 0.000 1.113 640 M CA 1.062 56.451 55.300 0.148 0.000 1.097 640 M CB -1.136 31.578 32.600 0.190 0.000 1.426 640 M HN 0.404 nan 8.290 nan 0.000 0.488 641 G N 0.329 109.239 108.800 0.184 0.000 2.656 641 G HA2 0.038 3.998 3.960 0.000 0.000 0.211 641 G HA3 0.038 3.998 3.960 0.000 0.000 0.211 641 G C 0.779 175.829 174.900 0.250 0.000 1.137 641 G CA -0.276 44.986 45.100 0.270 0.000 0.802 641 G HN 0.306 nan 8.290 nan 0.000 0.527 642 R N -0.224 120.397 120.500 0.203 0.000 2.582 642 R HA 0.541 4.881 4.340 0.000 0.000 0.271 642 R C -0.683 175.618 176.300 0.001 0.000 1.078 642 R CA -0.172 55.921 56.100 -0.013 0.000 1.127 642 R CB 0.520 30.839 30.300 0.032 0.000 1.038 642 R HN 0.333 nan 8.270 nan 0.000 0.500 643 F N -2.662 117.268 119.950 -0.033 0.000 2.741 643 F HA 0.559 5.086 4.527 0.000 0.000 0.311 643 F C -1.017 174.788 175.800 0.008 0.000 1.149 643 F CA -1.212 56.770 58.000 -0.030 0.000 0.930 643 F CB 1.344 40.320 39.000 -0.041 0.000 1.312 643 F HN 0.495 nan 8.300 nan 0.000 0.450 644 T N 0.798 115.552 114.554 0.333 0.000 2.893 644 T HA 0.754 5.104 4.350 0.000 0.000 0.291 644 T C -1.457 173.437 174.700 0.324 0.000 1.028 644 T CA -0.706 61.530 62.100 0.227 0.000 0.995 644 T CB 1.598 70.497 68.868 0.052 0.000 1.051 644 T HN 0.713 nan 8.240 nan 0.000 0.470 645 L N 2.328 123.726 121.223 0.291 0.000 2.357 645 L HA 0.655 4.995 4.340 0.000 0.000 0.273 645 L C 0.588 177.577 176.870 0.198 0.000 1.080 645 L CA -0.245 54.764 54.840 0.282 0.000 0.803 645 L CB 1.196 43.454 42.059 0.332 0.000 1.174 645 L HN 0.749 nan 8.230 nan 0.000 0.443 646 R N 1.196 121.824 120.500 0.213 0.000 2.510 646 R HA 0.186 4.527 4.340 0.000 0.000 0.294 646 R C -0.955 175.446 176.300 0.167 0.000 1.056 646 R CA -0.604 55.591 56.100 0.158 0.000 0.918 646 R CB 1.192 31.569 30.300 0.128 0.000 1.187 646 R HN 0.461 nan 8.270 nan 0.000 0.437 647 D N 3.116 123.615 120.400 0.164 0.000 2.982 647 D HA -0.024 4.616 4.640 0.000 0.000 0.238 647 D C 0.546 176.895 176.300 0.081 0.000 1.168 647 D CA 0.345 54.418 54.000 0.121 0.000 0.947 647 D CB 0.455 41.349 40.800 0.156 0.000 1.147 647 D HN 0.496 nan 8.370 nan 0.000 0.450 648 Q N -0.285 119.566 119.800 0.086 0.000 2.629 648 Q HA -0.224 4.116 4.340 0.000 0.000 0.209 648 Q C 1.500 177.531 176.000 0.053 0.000 0.907 648 Q CA 0.729 56.578 55.803 0.077 0.000 1.022 648 Q CB -0.383 28.412 28.738 0.094 0.000 1.022 648 Q HN 0.441 nan 8.270 nan 0.000 0.635 649 G N 0.223 109.052 108.800 0.048 0.000 2.402 649 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 649 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 649 G C 0.784 175.706 174.900 0.036 0.000 1.162 649 G CA 1.257 46.380 45.100 0.038 0.000 0.777 649 G HN 0.450 nan 8.290 nan 0.000 0.539 650 T N -2.850 111.730 114.554 0.044 0.000 2.711 650 T HA 0.437 4.787 4.350 0.000 0.000 0.302 650 T C -1.082 173.641 174.700 0.038 0.000 1.373 650 T CA -0.328 61.792 62.100 0.033 0.000 1.000 650 T CB 1.216 70.103 68.868 0.031 0.000 1.483 650 T HN -0.102 nan 8.240 nan 0.000 0.499 651 T N 2.167 116.733 114.554 0.020 0.000 2.752 651 T HA 0.385 4.735 4.350 0.000 0.000 0.295 651 T C 1.560 176.288 174.700 0.047 0.000 0.923 651 T CA 0.242 62.356 62.100 0.023 0.000 1.112 651 T CB 0.624 69.492 68.868 -0.001 0.000 0.884 651 T HN 0.869 nan 8.240 nan 0.000 0.525 652 V N 1.280 121.242 119.914 0.081 0.000 3.212 652 V HA 0.758 4.878 4.120 0.000 0.000 0.244 652 V C 0.576 176.707 176.094 0.061 0.000 1.151 652 V CA 0.415 62.761 62.300 0.077 0.000 1.119 652 V CB -0.355 31.540 31.823 0.121 0.000 0.838 652 V HN 0.863 nan 8.190 nan 0.000 0.470 653 A N 0.282 123.159 122.820 0.096 0.000 2.594 653 A HA 0.828 5.148 4.320 0.000 0.000 0.295 653 A C -0.767 176.865 177.584 0.081 0.000 1.071 653 A CA 0.086 52.176 52.037 0.088 0.000 0.685 653 A CB 1.936 21.024 19.000 0.147 0.000 1.285 653 A HN 1.411 nan 8.150 nan 0.000 0.405 654 V N -1.124 118.791 119.914 0.001 0.000 3.166 654 V HA 1.078 5.198 4.120 0.000 0.000 0.317 654 V C 0.174 176.120 176.094 -0.246 0.000 1.136 654 V CA -0.108 62.130 62.300 -0.104 0.000 1.035 654 V CB 1.456 33.202 31.823 -0.128 0.000 1.110 654 V HN 2.547 nan 8.190 nan 0.000 0.450 655 G N 0.817 109.258 108.800 -0.599 0.000 2.361 655 G HA2 0.456 4.416 3.960 0.000 0.000 0.299 655 G HA3 0.456 4.416 3.960 0.000 0.000 0.299 655 G C -1.651 172.573 174.900 -1.127 0.000 1.544 655 G CA -0.674 43.984 45.100 -0.738 0.000 0.860 655 G HN 1.129 nan 8.290 nan 0.000 0.610 656 K N 0.008 120.038 120.400 -0.617 0.000 2.259 656 K HA 0.741 5.061 4.320 0.000 0.000 0.252 656 K C -0.129 176.480 176.600 0.015 0.000 0.936 656 K CA -0.948 55.106 56.287 -0.388 0.000 0.810 656 K CB 2.856 34.969 32.500 -0.645 0.000 1.143 656 K HN 1.105 nan 8.250 nan 0.000 0.427 657 V N 2.157 122.212 119.914 0.234 0.000 2.521 657 V HA 0.028 4.148 4.120 0.000 0.000 0.286 657 V C 0.484 176.710 176.094 0.220 0.000 1.034 657 V CA 0.005 62.499 62.300 0.323 0.000 1.045 657 V CB 1.124 33.074 31.823 0.213 0.000 0.974 657 V HN 0.767 nan 8.190 nan 0.000 0.480 658 V N 5.311 125.347 119.914 0.203 0.000 3.379 658 V HA 0.457 4.577 4.120 0.000 0.000 0.249 658 V C 0.801 176.963 176.094 0.113 0.000 1.184 658 V CA 1.066 63.450 62.300 0.139 0.000 1.106 658 V CB -0.166 31.721 31.823 0.107 0.000 0.826 658 V HN 0.985 nan 8.190 nan 0.000 0.465 659 K N 0.757 121.237 120.400 0.134 0.000 2.535 659 K HA 0.424 4.744 4.320 0.000 0.000 0.251 659 K C -1.384 175.289 176.600 0.121 0.000 0.942 659 K CA -0.734 55.610 56.287 0.094 0.000 0.798 659 K CB 1.822 34.366 32.500 0.073 0.000 1.267 659 K HN 0.083 nan 8.250 nan 0.000 0.434 660 I N 5.237 125.842 120.570 0.058 0.000 2.428 660 I HA 0.196 4.366 4.170 0.000 0.000 0.289 660 I C 0.082 176.235 176.117 0.060 0.000 1.019 660 I CA -0.535 60.804 61.300 0.065 0.000 1.351 660 I CB 1.025 39.008 38.000 -0.028 0.000 1.412 660 I HN 0.552 nan 8.210 nan 0.000 0.513 661 L N 6.865 128.141 121.223 0.088 0.000 2.353 661 L HA 0.224 4.564 4.340 0.000 0.000 0.269 661 L C 0.069 176.972 176.870 0.054 0.000 1.085 661 L CA -0.631 54.245 54.840 0.060 0.000 0.938 661 L CB -0.308 41.782 42.059 0.052 0.000 1.312 661 L HN 0.739 nan 8.230 nan 0.000 0.429 662 D N 0.000 120.427 120.400 0.046 0.000 6.856 662 D HA 0.000 4.640 4.640 0.000 0.000 0.175 662 D CA 0.000 54.031 54.000 0.051 0.000 0.868 662 D CB 0.000 40.824 40.800 0.040 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683