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 3nwc_1_B DATA FIRST_RESID 488 DATA SEQUENCE ELESSERELI AAEAQREVRG NRAAEELKRS GIGGIYGTLA ELIKVKDEAY DATA SEQUENCE ALAIEVALGN RADNVVVEDE LVAEKAIKYL KEHKLGRLTF LPLNKIKPKH DATA SEQUENCE VDSSVGLPAV DVIEYDQKIE NAVKFALGDT VIVNSXEEAR PHIGKVRXVT DATA SEQUENCE IEGELYERSG AITGGHFRAR GLAVD 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 488 E HA 0.000 nan 4.350 nan 0.000 0.291 488 E C 0.000 176.592 176.600 -0.014 0.000 1.382 488 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 488 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 489 L N 3.299 124.513 121.223 -0.016 0.000 2.416 489 L HA 0.296 4.636 4.340 0.001 0.000 0.272 489 L C 0.991 177.847 176.870 -0.022 0.000 1.161 489 L CA -0.365 54.463 54.840 -0.019 0.000 0.845 489 L CB 0.398 42.444 42.059 -0.020 0.000 1.119 489 L HN 0.468 nan 8.230 nan 0.000 0.464 490 E N 1.446 121.632 120.200 -0.023 0.000 2.392 490 E HA 0.071 4.421 4.350 0.001 0.000 0.256 490 E C 0.992 177.572 176.600 -0.032 0.000 1.145 490 E CA -0.087 56.297 56.400 -0.025 0.000 0.929 490 E CB 0.898 30.584 29.700 -0.023 0.000 0.998 490 E HN 0.574 nan 8.360 nan 0.000 0.442 491 S N 0.794 116.472 115.700 -0.037 0.000 2.359 491 S HA -0.163 4.307 4.470 0.001 0.000 0.223 491 S C 1.899 176.474 174.600 -0.042 0.000 1.039 491 S CA 1.659 59.825 58.200 -0.056 0.000 1.042 491 S CB -0.098 63.066 63.200 -0.061 0.000 0.915 491 S HN 0.402 nan 8.310 nan 0.000 0.439 492 S N 1.019 116.705 115.700 -0.023 0.000 2.423 492 S HA -0.067 4.403 4.470 0.001 0.000 0.231 492 S C 1.800 176.387 174.600 -0.022 0.000 1.014 492 S CA 0.751 58.945 58.200 -0.011 0.000 0.965 492 S CB -0.238 62.956 63.200 -0.009 0.000 0.785 492 S HN 0.533 nan 8.310 nan 0.000 0.495 493 E N 1.146 121.329 120.200 -0.029 0.000 2.047 493 E HA -0.089 4.261 4.350 0.001 0.000 0.191 493 E C 2.346 178.926 176.600 -0.033 0.000 0.987 493 E CA 0.735 57.116 56.400 -0.032 0.000 0.799 493 E CB -0.124 29.558 29.700 -0.030 0.000 0.752 493 E HN 0.420 nan 8.360 nan 0.000 0.449 494 R N 0.889 121.370 120.500 -0.031 0.000 2.081 494 R HA -0.125 4.216 4.340 0.001 0.000 0.235 494 R C 2.222 178.513 176.300 -0.015 0.000 1.131 494 R CA 0.922 57.005 56.100 -0.027 0.000 0.960 494 R CB -0.222 30.056 30.300 -0.037 0.000 0.856 494 R HN 0.145 nan 8.270 nan 0.000 0.436 495 E N 1.064 121.262 120.200 -0.004 0.000 2.058 495 E HA -0.205 4.145 4.350 0.001 0.000 0.194 495 E C 2.027 178.591 176.600 -0.060 0.000 0.997 495 E CA 1.028 57.459 56.400 0.052 0.000 0.801 495 E CB -0.266 29.498 29.700 0.107 0.000 0.746 495 E HN 0.156 nan 8.360 nan 0.000 0.450 496 L N 0.919 122.089 121.223 -0.088 0.000 2.027 496 L HA -0.146 4.194 4.340 0.001 0.000 0.206 496 L C 2.153 178.939 176.870 -0.140 0.000 1.074 496 L CA 1.262 56.012 54.840 -0.150 0.000 0.745 496 L CB -0.509 41.493 42.059 -0.094 0.000 0.898 496 L HN 0.018 nan 8.230 nan 0.000 0.433 497 I N 0.459 120.981 120.570 -0.080 0.000 2.151 497 I HA -0.310 3.860 4.170 0.001 0.000 0.243 497 I C 2.723 178.806 176.117 -0.058 0.000 1.080 497 I CA 1.617 62.882 61.300 -0.058 0.000 1.339 497 I CB -2.050 35.930 38.000 -0.033 0.000 1.039 497 I HN 0.390 nan 8.210 nan 0.000 0.409 498 A N 0.675 123.472 122.820 -0.038 0.000 1.877 498 A HA -0.123 4.198 4.320 0.001 0.000 0.216 498 A C 2.576 180.139 177.584 -0.035 0.000 1.186 498 A CA 2.212 54.256 52.037 0.012 0.000 0.620 498 A CB -0.951 18.111 19.000 0.103 0.000 0.822 498 A HN 0.423 nan 8.150 nan 0.000 0.443 499 A N -0.144 122.523 122.820 -0.256 0.000 1.908 499 A HA -0.203 4.117 4.320 0.001 0.000 0.218 499 A C 1.917 179.349 177.584 -0.253 0.000 1.181 499 A CA 1.769 53.475 52.037 -0.553 0.000 0.627 499 A CB -0.581 17.607 19.000 -1.355 0.000 0.818 499 A HN 0.661 nan 8.150 nan 0.000 0.445 500 E N -0.304 119.783 120.200 -0.189 0.000 2.072 500 E HA -0.070 4.280 4.350 0.001 0.000 0.191 500 E C 2.315 178.880 176.600 -0.057 0.000 0.985 500 E CA 0.882 57.217 56.400 -0.108 0.000 0.801 500 E CB -0.287 29.360 29.700 -0.087 0.000 0.750 500 E HN 0.624 nan 8.360 nan 0.000 0.452 501 A N 1.352 124.148 122.820 -0.041 0.000 1.898 501 A HA -0.239 4.082 4.320 0.001 0.000 0.216 501 A C 2.074 179.661 177.584 0.004 0.000 1.181 501 A CA 1.330 53.359 52.037 -0.012 0.000 0.620 501 A CB -0.388 18.611 19.000 -0.002 0.000 0.819 501 A HN 0.163 nan 8.150 nan 0.000 0.442 502 Q N -1.110 118.702 119.800 0.019 0.000 2.119 502 Q HA -0.172 4.169 4.340 0.001 0.000 0.201 502 Q C 2.328 178.348 176.000 0.033 0.000 0.972 502 Q CA 1.511 57.342 55.803 0.047 0.000 0.847 502 Q CB -0.180 28.623 28.738 0.110 0.000 0.903 502 Q HN 0.701 nan 8.270 nan 0.000 0.433 503 R N 1.331 121.838 120.500 0.012 0.000 2.081 503 R HA -0.192 4.148 4.340 0.001 0.000 0.235 503 R C 2.019 178.320 176.300 0.001 0.000 1.131 503 R CA 1.681 57.785 56.100 0.005 0.000 0.960 503 R CB -0.054 30.234 30.300 -0.020 0.000 0.856 503 R HN 0.253 nan 8.270 nan 0.000 0.436 504 E N -0.369 119.829 120.200 -0.004 0.000 2.153 504 E HA -0.142 4.208 4.350 0.001 0.000 0.194 504 E C 1.621 178.224 176.600 0.004 0.000 0.988 504 E CA 1.339 57.737 56.400 -0.002 0.000 0.811 504 E CB 0.190 29.887 29.700 -0.005 0.000 0.746 504 E HN 0.276 nan 8.360 nan 0.000 0.466 505 V N 0.986 120.905 119.914 0.010 0.000 2.379 505 V HA -0.170 3.951 4.120 0.001 0.000 0.245 505 V C 2.065 178.167 176.094 0.013 0.000 1.044 505 V CA 1.876 64.184 62.300 0.013 0.000 1.036 505 V CB -0.427 31.406 31.823 0.017 0.000 0.664 505 V HN 0.224 nan 8.190 nan 0.000 0.453 506 R N 0.624 121.133 120.500 0.016 0.000 2.328 506 R HA 0.190 4.530 4.340 0.001 0.000 0.200 506 R C 1.003 177.308 176.300 0.009 0.000 0.983 506 R CA 0.366 56.475 56.100 0.015 0.000 1.062 506 R CB -0.226 30.087 30.300 0.022 0.000 0.956 506 R HN 0.533 nan 8.270 nan 0.000 0.479 507 G N 0.534 109.338 108.800 0.006 0.000 2.511 507 G HA2 0.183 4.143 3.960 0.001 0.000 0.316 507 G HA3 0.183 4.143 3.960 0.001 0.000 0.316 507 G C -0.970 173.931 174.900 0.001 0.000 1.210 507 G CA -0.454 44.646 45.100 -0.000 0.000 0.969 507 G HN 0.073 nan 8.290 nan 0.000 0.492 508 N N -1.125 117.573 118.700 -0.004 0.000 2.533 508 N HA 0.166 4.906 4.740 0.001 0.000 0.289 508 N C 0.478 175.989 175.510 0.002 0.000 1.103 508 N CA -0.634 52.416 53.050 0.001 0.000 0.877 508 N CB 1.573 40.059 38.487 -0.002 0.000 1.419 508 N HN 0.372 nan 8.380 nan 0.000 0.517 509 R N 2.186 122.692 120.500 0.011 0.000 2.386 509 R HA 0.102 4.443 4.340 0.001 0.000 0.216 509 R C 1.170 177.484 176.300 0.024 0.000 1.119 509 R CA 0.466 56.574 56.100 0.014 0.000 1.158 509 R CB -0.128 30.182 30.300 0.016 0.000 1.057 509 R HN 0.571 nan 8.270 nan 0.000 0.489 510 A N 1.205 124.042 122.820 0.028 0.000 1.930 510 A HA -0.119 4.202 4.320 0.001 0.000 0.217 510 A C 2.386 180.001 177.584 0.051 0.000 1.175 510 A CA 1.487 53.557 52.037 0.054 0.000 0.627 510 A CB -0.290 18.749 19.000 0.066 0.000 0.815 510 A HN 0.405 nan 8.150 nan 0.000 0.443 511 A N 0.012 122.844 122.820 0.020 0.000 1.892 511 A HA -0.242 4.078 4.320 0.001 0.000 0.218 511 A C 1.959 179.554 177.584 0.019 0.000 1.188 511 A CA 2.327 54.374 52.037 0.017 0.000 0.631 511 A CB -0.564 18.431 19.000 -0.008 0.000 0.822 511 A HN 0.548 nan 8.150 nan 0.000 0.447 512 E N 0.291 120.500 120.200 0.015 0.000 2.085 512 E HA -0.192 4.158 4.350 0.001 0.000 0.194 512 E C 1.943 178.547 176.600 0.007 0.000 0.994 512 E CA 1.813 58.220 56.400 0.010 0.000 0.801 512 E CB -0.236 29.471 29.700 0.012 0.000 0.743 512 E HN 0.691 nan 8.360 nan 0.000 0.453 513 E N -0.031 120.184 120.200 0.024 0.000 2.106 513 E HA -0.131 4.219 4.350 0.001 0.000 0.192 513 E C 2.302 178.886 176.600 -0.027 0.000 0.984 513 E CA 0.744 57.163 56.400 0.031 0.000 0.806 513 E CB -0.175 29.577 29.700 0.087 0.000 0.750 513 E HN 0.364 nan 8.360 nan 0.000 0.458 514 L N 0.981 122.182 121.223 -0.037 0.000 2.127 514 L HA -0.186 4.154 4.340 0.001 0.000 0.211 514 L C 2.164 178.933 176.870 -0.167 0.000 1.089 514 L CA 1.157 55.902 54.840 -0.158 0.000 0.757 514 L CB -0.265 41.778 42.059 -0.026 0.000 0.899 514 L HN 0.026 nan 8.230 nan 0.000 0.434 515 K N -0.055 120.295 120.400 -0.084 0.000 2.585 515 K HA -0.098 4.222 4.320 0.001 0.000 0.194 515 K C 0.978 177.524 176.600 -0.090 0.000 1.037 515 K CA 0.687 56.930 56.287 -0.074 0.000 0.964 515 K CB 0.040 32.517 32.500 -0.037 0.000 0.787 515 K HN 0.306 nan 8.250 nan 0.000 0.488 516 R N -1.019 119.409 120.500 -0.120 0.000 2.544 516 R HA 0.042 4.382 4.340 0.001 0.000 0.426 516 R C 1.141 177.344 176.300 -0.161 0.000 0.943 516 R CA 0.128 56.165 56.100 -0.104 0.000 1.162 516 R CB 0.827 31.098 30.300 -0.048 0.000 1.588 516 R HN 0.096 nan 8.270 nan 0.000 0.563 517 S N -0.536 114.957 115.700 -0.344 0.000 2.447 517 S HA -0.004 4.467 4.470 0.001 0.000 0.233 517 S C 1.634 176.082 174.600 -0.254 0.000 1.006 517 S CA 0.997 58.862 58.200 -0.558 0.000 0.957 517 S CB 0.160 62.654 63.200 -1.176 0.000 0.773 517 S HN 0.504 nan 8.310 nan 0.000 0.507 518 G N 1.066 109.755 108.800 -0.185 0.000 2.195 518 G HA2 -0.237 3.724 3.960 0.001 0.000 0.246 518 G HA3 -0.237 3.724 3.960 0.001 0.000 0.246 518 G C 0.083 174.909 174.900 -0.124 0.000 0.984 518 G CA 0.030 45.060 45.100 -0.116 0.000 0.633 518 G HN 0.594 nan 8.290 nan 0.000 0.525 519 I N 2.478 122.942 120.570 -0.175 0.000 2.587 519 I HA 0.379 4.549 4.170 0.001 0.000 0.284 519 I C 1.511 177.546 176.117 -0.136 0.000 1.134 519 I CA 0.519 61.727 61.300 -0.154 0.000 1.410 519 I CB 0.545 38.428 38.000 -0.195 0.000 1.392 519 I HN 0.193 nan 8.210 nan 0.000 0.545 520 G N 3.540 112.271 108.800 -0.115 0.000 2.507 520 G HA2 0.457 4.418 3.960 0.001 0.000 0.271 520 G HA3 0.457 4.418 3.960 0.001 0.000 0.271 520 G C 0.787 175.603 174.900 -0.141 0.000 1.189 520 G CA 0.083 45.109 45.100 -0.123 0.000 0.859 520 G HN 1.103 nan 8.290 nan 0.000 0.542 521 G N -0.843 107.837 108.800 -0.199 0.000 2.132 521 G HA2 -0.226 3.734 3.960 0.001 0.000 0.228 521 G HA3 -0.226 3.734 3.960 0.001 0.000 0.228 521 G C 0.145 174.891 174.900 -0.256 0.000 1.000 521 G CA 0.207 45.161 45.100 -0.244 0.000 0.693 521 G HN 0.757 nan 8.290 nan 0.000 0.515 522 I N 0.549 120.971 120.570 -0.248 0.000 2.328 522 I HA 0.386 4.556 4.170 0.001 0.000 0.287 522 I C 1.198 177.227 176.117 -0.146 0.000 1.012 522 I CA -1.042 60.191 61.300 -0.111 0.000 1.195 522 I CB 0.857 38.832 38.000 -0.042 0.000 1.350 522 I HN 0.073 nan 8.210 nan 0.000 0.464 523 Y N 4.776 125.091 120.300 0.025 0.000 2.314 523 Y HA 0.296 4.846 4.550 0.001 0.000 0.294 523 Y C 1.599 177.511 175.900 0.020 0.000 1.119 523 Y CA 0.794 58.906 58.100 0.021 0.000 1.179 523 Y CB 0.157 38.632 38.460 0.025 0.000 1.025 523 Y HN 0.700 nan 8.280 nan 0.000 0.541 524 G N -0.583 108.324 108.800 0.177 0.000 2.347 524 G HA2 0.101 4.062 3.960 0.001 0.000 0.341 524 G HA3 0.101 4.062 3.960 0.001 0.000 0.341 524 G C -0.717 174.230 174.900 0.079 0.000 1.287 524 G CA -0.701 44.459 45.100 0.101 0.000 0.984 524 G HN 0.186 nan 8.290 nan 0.000 0.526 525 T N -0.749 113.829 114.554 0.040 0.000 2.882 525 T HA 0.547 4.898 4.350 0.001 0.000 0.287 525 T C 1.897 176.610 174.700 0.021 0.000 1.014 525 T CA -0.020 62.089 62.100 0.016 0.000 1.049 525 T CB 1.225 70.092 68.868 -0.002 0.000 1.001 525 T HN 0.725 nan 8.240 nan 0.000 0.525 526 L N 1.350 122.579 121.223 0.011 0.000 2.079 526 L HA -0.090 4.251 4.340 0.001 0.000 0.210 526 L C 3.136 180.009 176.870 0.006 0.000 1.081 526 L CA 1.612 56.455 54.840 0.006 0.000 0.752 526 L CB -1.012 41.046 42.059 -0.000 0.000 0.896 526 L HN 0.974 nan 8.230 nan 0.000 0.433 527 A N -0.124 122.697 122.820 0.003 0.000 2.024 527 A HA -0.229 4.091 4.320 0.001 0.000 0.220 527 A C 2.063 179.654 177.584 0.011 0.000 1.164 527 A CA 1.796 53.834 52.037 0.002 0.000 0.643 527 A CB -0.341 18.656 19.000 -0.005 0.000 0.806 527 A HN 0.509 nan 8.150 nan 0.000 0.451 528 E N -0.953 119.258 120.200 0.018 0.000 2.400 528 E HA 0.158 4.509 4.350 0.001 0.000 0.195 528 E C 1.324 177.947 176.600 0.038 0.000 1.012 528 E CA 0.268 56.684 56.400 0.026 0.000 0.875 528 E CB 0.080 29.798 29.700 0.029 0.000 0.859 528 E HN 0.615 nan 8.360 nan 0.000 0.498 529 L N 0.336 121.584 121.223 0.041 0.000 2.638 529 L HA 0.291 4.631 4.340 0.001 0.000 0.232 529 L C 0.439 177.353 176.870 0.073 0.000 1.099 529 L CA -0.019 54.855 54.840 0.057 0.000 0.883 529 L CB 0.609 42.700 42.059 0.052 0.000 1.136 529 L HN -0.003 nan 8.230 nan 0.000 0.492 530 I N 0.543 121.147 120.570 0.057 0.000 2.378 530 I HA 0.239 4.409 4.170 0.001 0.000 0.291 530 I C -0.113 176.041 176.117 0.062 0.000 0.992 530 I CA -0.347 60.998 61.300 0.076 0.000 1.154 530 I CB 1.899 39.922 38.000 0.038 0.000 1.315 530 I HN -0.058 nan 8.210 nan 0.000 0.448 531 K N 5.383 125.828 120.400 0.075 0.000 2.207 531 K HA 0.616 4.936 4.320 0.001 0.000 0.255 531 K C -1.190 175.444 176.600 0.058 0.000 0.941 531 K CA -0.606 55.712 56.287 0.053 0.000 0.825 531 K CB 1.837 34.362 32.500 0.042 0.000 1.119 531 K HN 0.360 nan 8.250 nan 0.000 0.430 532 V N 4.990 124.935 119.914 0.051 0.000 2.498 532 V HA 0.121 4.241 4.120 0.001 0.000 0.279 532 V C 0.935 177.071 176.094 0.070 0.000 1.048 532 V CA -0.299 62.040 62.300 0.065 0.000 0.967 532 V CB 1.370 33.235 31.823 0.071 0.000 0.988 532 V HN 0.872 nan 8.190 nan 0.000 0.473 533 K N 1.689 122.138 120.400 0.083 0.000 2.288 533 K HA 0.041 4.361 4.320 0.001 0.000 0.201 533 K C 0.418 177.082 176.600 0.107 0.000 1.048 533 K CA 0.824 57.157 56.287 0.078 0.000 0.956 533 K CB 0.212 32.749 32.500 0.061 0.000 0.746 533 K HN 0.713 nan 8.250 nan 0.000 0.461 534 D N -0.406 120.094 120.400 0.167 0.000 2.947 534 D HA -0.013 4.627 4.640 0.001 0.000 0.224 534 D C -0.199 176.146 176.300 0.075 0.000 1.230 534 D CA -0.092 53.985 54.000 0.130 0.000 0.871 534 D CB 1.865 42.773 40.800 0.179 0.000 1.671 534 D HN -0.027 nan 8.370 nan 0.000 0.507 535 E N 2.371 122.574 120.200 0.006 0.000 2.171 535 E HA -0.232 4.118 4.350 0.001 0.000 0.197 535 E C 1.520 178.070 176.600 -0.085 0.000 0.997 535 E CA 1.420 57.805 56.400 -0.025 0.000 0.810 535 E CB 0.128 29.809 29.700 -0.032 0.000 0.738 535 E HN 0.494 nan 8.360 nan 0.000 0.467 536 A N -0.085 122.617 122.820 -0.195 0.000 2.070 536 A HA -0.162 4.158 4.320 0.001 0.000 0.220 536 A C 1.131 178.439 177.584 -0.460 0.000 1.159 536 A CA 1.159 52.971 52.037 -0.375 0.000 0.656 536 A CB -0.450 18.215 19.000 -0.560 0.000 0.800 536 A HN 0.421 nan 8.150 nan 0.000 0.453 537 Y N -1.424 118.879 120.300 0.005 0.000 2.458 537 Y HA 0.453 5.004 4.550 0.001 0.000 0.256 537 Y C 2.298 178.197 175.900 -0.001 0.000 1.159 537 Y CA -0.378 57.725 58.100 0.007 0.000 1.261 537 Y CB -0.438 38.028 38.460 0.010 0.000 1.119 537 Y HN 0.273 nan 8.280 nan 0.000 0.524 538 A N 0.259 123.127 122.820 0.080 0.000 1.902 538 A HA -0.175 4.145 4.320 0.001 0.000 0.217 538 A C 2.108 179.701 177.584 0.015 0.000 1.181 538 A CA 1.662 53.724 52.037 0.042 0.000 0.623 538 A CB -0.752 18.251 19.000 0.005 0.000 0.818 538 A HN 0.407 nan 8.150 nan 0.000 0.443 539 L N -0.305 120.919 121.223 0.002 0.000 2.093 539 L HA -0.001 4.340 4.340 0.001 0.000 0.208 539 L C 2.647 179.532 176.870 0.026 0.000 1.085 539 L CA 2.051 56.881 54.840 -0.016 0.000 0.755 539 L CB -0.803 41.251 42.059 -0.008 0.000 0.904 539 L HN 0.340 nan 8.230 nan 0.000 0.435 540 A N -0.223 122.642 122.820 0.075 0.000 1.908 540 A HA -0.181 4.139 4.320 0.001 0.000 0.218 540 A C 2.145 179.770 177.584 0.068 0.000 1.181 540 A CA 2.014 54.111 52.037 0.100 0.000 0.627 540 A CB -0.725 18.374 19.000 0.164 0.000 0.818 540 A HN 0.428 nan 8.150 nan 0.000 0.445 541 I N -0.261 120.346 120.570 0.061 0.000 2.286 541 I HA -0.154 4.017 4.170 0.001 0.000 0.245 541 I C 2.406 178.524 176.117 0.002 0.000 1.104 541 I CA 1.782 63.099 61.300 0.029 0.000 1.397 541 I CB -1.377 36.644 38.000 0.034 0.000 1.072 541 I HN 0.497 nan 8.210 nan 0.000 0.417 542 E N 1.509 121.701 120.200 -0.015 0.000 2.049 542 E HA -0.187 4.164 4.350 0.001 0.000 0.198 542 E C 2.196 178.776 176.600 -0.033 0.000 1.007 542 E CA 1.849 58.218 56.400 -0.052 0.000 0.809 542 E CB -0.299 29.330 29.700 -0.118 0.000 0.749 542 E HN 0.223 nan 8.360 nan 0.000 0.450 543 V N 0.758 120.672 119.914 -0.000 0.000 2.358 543 V HA -0.206 3.915 4.120 0.001 0.000 0.246 543 V C 2.410 178.533 176.094 0.048 0.000 1.047 543 V CA 1.783 64.126 62.300 0.070 0.000 1.035 543 V CB -0.959 30.948 31.823 0.139 0.000 0.658 543 V HN 0.490 nan 8.190 nan 0.000 0.452 544 A N -0.504 122.333 122.820 0.028 0.000 1.972 544 A HA -0.131 4.190 4.320 0.001 0.000 0.219 544 A C 2.225 179.792 177.584 -0.028 0.000 1.169 544 A CA 1.627 53.666 52.037 0.003 0.000 0.635 544 A CB -0.450 18.549 19.000 -0.002 0.000 0.810 544 A HN 0.499 nan 8.150 nan 0.000 0.446 545 L N -1.439 119.768 121.223 -0.027 0.000 2.072 545 L HA 0.074 4.415 4.340 0.001 0.000 0.205 545 L C 2.151 179.006 176.870 -0.025 0.000 1.079 545 L CA 0.721 55.538 54.840 -0.040 0.000 0.752 545 L CB -0.998 41.042 42.059 -0.032 0.000 0.906 545 L HN 0.633 nan 8.230 nan 0.000 0.436 546 G N 0.469 109.268 108.800 -0.003 0.000 2.672 546 G HA2 -0.446 3.515 3.960 0.001 0.000 0.324 546 G HA3 -0.446 3.515 3.960 0.001 0.000 0.324 546 G C 0.691 175.595 174.900 0.006 0.000 1.286 546 G CA 0.750 45.860 45.100 0.016 0.000 1.004 546 G HN 0.338 nan 8.290 nan 0.000 0.548 547 N N 0.840 119.546 118.700 0.010 0.000 2.453 547 N HA -0.022 4.718 4.740 0.001 0.000 0.183 547 N C 2.262 177.775 175.510 0.005 0.000 1.041 547 N CA 1.200 54.255 53.050 0.008 0.000 0.900 547 N CB -0.258 38.236 38.487 0.012 0.000 0.961 547 N HN 0.503 nan 8.380 nan 0.000 0.443 548 R N 0.801 121.305 120.500 0.007 0.000 2.193 548 R HA 0.099 4.440 4.340 0.001 0.000 0.229 548 R C 2.007 178.313 176.300 0.010 0.000 1.110 548 R CA 0.848 56.964 56.100 0.026 0.000 0.988 548 R CB -0.540 29.770 30.300 0.016 0.000 0.871 548 R HN 0.162 nan 8.270 nan 0.000 0.458 549 A N 1.036 123.853 122.820 -0.006 0.000 2.024 549 A HA -0.174 4.146 4.320 0.001 0.000 0.220 549 A C 1.070 178.647 177.584 -0.013 0.000 1.164 549 A CA 1.804 53.835 52.037 -0.011 0.000 0.643 549 A CB -0.216 18.774 19.000 -0.016 0.000 0.806 549 A HN 0.175 nan 8.150 nan 0.000 0.451 550 D N -0.212 120.177 120.400 -0.018 0.000 2.339 550 D HA 0.034 4.675 4.640 0.001 0.000 0.217 550 D C -0.045 176.217 176.300 -0.064 0.000 1.050 550 D CA -0.056 53.923 54.000 -0.036 0.000 0.856 550 D CB -0.258 40.521 40.800 -0.035 0.000 0.922 550 D HN 0.557 nan 8.370 nan 0.000 0.518 551 N N 0.523 119.195 118.700 -0.047 0.000 2.518 551 N HA 0.137 4.877 4.740 0.001 0.000 0.266 551 N C -0.445 175.016 175.510 -0.081 0.000 1.196 551 N CA -0.128 52.876 53.050 -0.077 0.000 0.947 551 N CB 1.762 40.251 38.487 0.003 0.000 1.098 551 N HN -0.223 nan 8.380 nan 0.000 0.450 552 V N 2.890 122.711 119.914 -0.156 0.000 2.370 552 V HA 0.148 4.268 4.120 0.001 0.000 0.279 552 V C 0.274 176.424 176.094 0.094 0.000 1.029 552 V CA -0.710 61.562 62.300 -0.048 0.000 0.870 552 V CB 1.456 33.213 31.823 -0.110 0.000 0.984 552 V HN 0.344 nan 8.190 nan 0.000 0.451 553 V N 6.830 126.815 119.914 0.119 0.000 2.488 553 V HA 0.412 4.532 4.120 0.001 0.000 0.277 553 V C 0.214 176.485 176.094 0.295 0.000 1.046 553 V CA 0.020 62.407 62.300 0.145 0.000 0.986 553 V CB 1.280 33.142 31.823 0.065 0.000 0.989 553 V HN 0.767 nan 8.190 nan 0.000 0.475 554 V N 1.799 121.875 119.914 0.270 0.000 3.102 554 V HA 0.563 4.684 4.120 0.001 0.000 0.312 554 V C 0.814 177.068 176.094 0.267 0.000 1.135 554 V CA -0.575 61.892 62.300 0.277 0.000 1.022 554 V CB 1.959 33.872 31.823 0.150 0.000 1.056 554 V HN 0.686 nan 8.190 nan 0.000 0.436 555 E N 1.134 121.474 120.200 0.233 0.000 2.051 555 E HA -0.085 4.266 4.350 0.001 0.000 0.192 555 E C 0.273 176.926 176.600 0.089 0.000 0.991 555 E CA 2.149 58.671 56.400 0.204 0.000 0.799 555 E CB 0.227 29.991 29.700 0.107 0.000 0.748 555 E HN 1.042 nan 8.360 nan 0.000 0.449 556 D N -2.579 117.843 120.400 0.037 0.000 2.768 556 D HA -0.071 4.569 4.640 0.001 0.000 0.327 556 D C 0.409 176.693 176.300 -0.026 0.000 1.302 556 D CA -0.398 53.605 54.000 0.004 0.000 0.897 556 D CB -0.009 40.790 40.800 -0.001 0.000 1.420 556 D HN -0.043 nan 8.370 nan 0.000 0.494 557 E N 0.266 120.447 120.200 -0.032 0.000 2.268 557 E HA -0.097 4.254 4.350 0.001 0.000 0.195 557 E C 1.498 178.055 176.600 -0.071 0.000 0.995 557 E CA 0.799 57.169 56.400 -0.049 0.000 0.836 557 E CB -0.255 29.424 29.700 -0.035 0.000 0.763 557 E HN 0.607 nan 8.360 nan 0.000 0.491 558 L N 0.792 121.979 121.223 -0.060 0.000 2.109 558 L HA -0.095 4.246 4.340 0.001 0.000 0.207 558 L C 2.698 179.508 176.870 -0.100 0.000 1.086 558 L CA 0.769 55.569 54.840 -0.067 0.000 0.760 558 L CB -0.441 41.590 42.059 -0.047 0.000 0.910 558 L HN -0.004 nan 8.230 nan 0.000 0.437 559 V N 0.414 120.265 119.914 -0.106 0.000 2.343 559 V HA -0.274 3.846 4.120 0.001 0.000 0.247 559 V C 2.841 178.772 176.094 -0.272 0.000 1.051 559 V CA 1.800 64.012 62.300 -0.146 0.000 1.036 559 V CB -0.963 30.797 31.823 -0.105 0.000 0.654 559 V HN 0.461 nan 8.190 nan 0.000 0.451 560 A N -0.303 122.330 122.820 -0.311 0.000 1.883 560 A HA -0.258 4.063 4.320 0.001 0.000 0.217 560 A C 2.211 179.495 177.584 -0.500 0.000 1.186 560 A CA 1.989 53.665 52.037 -0.601 0.000 0.624 560 A CB -0.503 18.308 19.000 -0.314 0.000 0.822 560 A HN 0.618 nan 8.150 nan 0.000 0.444 561 E N -0.223 119.829 120.200 -0.247 0.000 2.077 561 E HA -0.201 4.150 4.350 0.001 0.000 0.193 561 E C 2.093 178.614 176.600 -0.131 0.000 0.989 561 E CA 1.351 57.661 56.400 -0.151 0.000 0.800 561 E CB -0.196 29.454 29.700 -0.084 0.000 0.746 561 E HN 0.602 nan 8.360 nan 0.000 0.452 562 K N 0.570 120.889 120.400 -0.135 0.000 2.057 562 K HA -0.132 4.189 4.320 0.001 0.000 0.207 562 K C 2.196 178.747 176.600 -0.081 0.000 1.049 562 K CA 1.146 57.382 56.287 -0.085 0.000 0.931 562 K CB -0.149 32.300 32.500 -0.085 0.000 0.714 562 K HN 0.039 nan 8.250 nan 0.000 0.440 563 A N 1.307 123.997 122.820 -0.216 0.000 1.933 563 A HA -0.141 4.180 4.320 0.001 0.000 0.218 563 A C 2.098 179.673 177.584 -0.015 0.000 1.175 563 A CA 1.269 53.192 52.037 -0.190 0.000 0.628 563 A CB -0.524 18.168 19.000 -0.512 0.000 0.814 563 A HN 0.179 nan 8.150 nan 0.000 0.444 564 I N -0.750 119.757 120.570 -0.106 0.000 2.252 564 I HA -0.236 3.934 4.170 0.001 0.000 0.245 564 I C 2.519 178.690 176.117 0.090 0.000 1.102 564 I CA 1.689 63.026 61.300 0.062 0.000 1.385 564 I CB -0.213 37.804 38.000 0.029 0.000 1.064 564 I HN 0.357 nan 8.210 nan 0.000 0.414 565 K N 0.453 120.889 120.400 0.059 0.000 2.063 565 K HA -0.277 4.044 4.320 0.001 0.000 0.208 565 K C 2.343 179.023 176.600 0.134 0.000 1.048 565 K CA 1.806 58.138 56.287 0.076 0.000 0.928 565 K CB -0.290 32.243 32.500 0.055 0.000 0.713 565 K HN 0.232 nan 8.250 nan 0.000 0.442 566 Y N 1.341 121.670 120.300 0.049 0.000 2.145 566 Y HA -0.192 4.358 4.550 0.001 0.000 0.286 566 Y C 1.767 177.753 175.900 0.144 0.000 1.145 566 Y CA 1.534 59.693 58.100 0.099 0.000 1.148 566 Y CB -0.095 38.375 38.460 0.018 0.000 0.981 566 Y HN 0.006 nan 8.280 nan 0.000 0.507 567 L N 0.087 121.476 121.223 0.277 0.000 2.043 567 L HA -0.299 4.041 4.340 0.001 0.000 0.212 567 L C 2.382 179.311 176.870 0.098 0.000 1.075 567 L CA 1.945 56.902 54.840 0.195 0.000 0.752 567 L CB -0.593 41.597 42.059 0.219 0.000 0.891 567 L HN 0.198 nan 8.230 nan 0.000 0.432 568 K N -0.191 120.258 120.400 0.081 0.000 2.057 568 K HA -0.212 4.109 4.320 0.001 0.000 0.206 568 K C 2.062 178.659 176.600 -0.005 0.000 1.050 568 K CA 1.369 57.679 56.287 0.038 0.000 0.935 568 K CB -0.149 32.372 32.500 0.035 0.000 0.715 568 K HN 0.296 nan 8.250 nan 0.000 0.439 569 E N 0.569 120.756 120.200 -0.022 0.000 2.118 569 E HA -0.214 4.136 4.350 0.001 0.000 0.195 569 E C 0.933 177.384 176.600 -0.249 0.000 0.992 569 E CA 1.378 57.707 56.400 -0.119 0.000 0.804 569 E CB 0.082 29.716 29.700 -0.111 0.000 0.741 569 E HN 0.425 nan 8.360 nan 0.000 0.458 570 H N -0.222 118.699 119.070 -0.248 0.000 2.549 570 H HA 0.274 4.830 4.556 0.001 0.000 0.279 570 H C -0.381 174.884 175.328 -0.105 0.000 1.018 570 H CA 0.160 56.075 56.048 -0.222 0.000 1.175 570 H CB 0.450 29.991 29.762 -0.368 0.000 1.485 570 H HN 0.046 nan 8.280 nan 0.000 0.543 571 K N 0.623 121.030 120.400 0.012 0.000 3.148 571 K HA -0.191 4.129 4.320 0.001 0.000 0.267 571 K C -0.221 176.404 176.600 0.042 0.000 0.996 571 K CA 0.246 56.543 56.287 0.018 0.000 0.737 571 K CB -1.597 30.901 32.500 -0.003 0.000 1.308 571 K HN 0.402 nan 8.250 nan 0.000 0.470 572 L N -0.300 120.961 121.223 0.064 0.000 2.667 572 L HA 0.148 4.488 4.340 0.001 0.000 0.232 572 L C 1.308 178.218 176.870 0.066 0.000 1.138 572 L CA 0.373 55.258 54.840 0.074 0.000 0.921 572 L CB 0.298 42.422 42.059 0.108 0.000 1.180 572 L HN 0.697 nan 8.230 nan 0.000 0.487 573 G N 0.939 109.773 108.800 0.057 0.000 2.527 573 G HA2 -0.220 3.740 3.960 0.001 0.000 0.227 573 G HA3 -0.220 3.740 3.960 0.001 0.000 0.227 573 G C -0.359 174.577 174.900 0.060 0.000 1.291 573 G CA -0.597 44.532 45.100 0.048 0.000 0.904 573 G HN 0.232 nan 8.290 nan 0.000 0.577 574 R N -0.974 119.551 120.500 0.042 0.000 2.711 574 R HA 0.805 5.145 4.340 0.001 0.000 0.284 574 R C -0.357 175.938 176.300 -0.009 0.000 0.968 574 R CA -0.726 55.399 56.100 0.042 0.000 0.924 574 R CB 1.546 31.865 30.300 0.032 0.000 1.162 574 R HN 0.504 nan 8.270 nan 0.000 0.465 575 L N 0.351 121.546 121.223 -0.046 0.000 2.376 575 L HA 0.519 4.860 4.340 0.001 0.000 0.258 575 L C -0.601 176.048 176.870 -0.369 0.000 1.013 575 L CA -0.882 53.789 54.840 -0.282 0.000 0.822 575 L CB 2.847 44.578 42.059 -0.546 0.000 1.388 575 L HN 0.562 nan 8.230 nan 0.000 0.413 576 T N 1.223 115.536 114.554 -0.403 0.000 2.771 576 T HA 0.605 4.956 4.350 0.001 0.000 0.281 576 T C -0.783 173.659 174.700 -0.429 0.000 0.982 576 T CA -0.189 61.756 62.100 -0.259 0.000 0.978 576 T CB 0.489 69.301 68.868 -0.093 0.000 0.930 576 T HN 0.091 nan 8.240 nan 0.000 0.447 577 F N 2.219 122.165 119.950 -0.007 0.000 2.480 577 F HA 0.552 5.079 4.527 0.001 0.000 0.329 577 F C 0.095 175.856 175.800 -0.064 0.000 1.091 577 F CA -1.248 56.741 58.000 -0.019 0.000 0.972 577 F CB 1.241 40.234 39.000 -0.012 0.000 1.150 577 F HN 0.215 nan 8.300 nan 0.000 0.467 578 L N 5.011 126.295 121.223 0.101 0.000 2.337 578 L HA 0.388 4.728 4.340 0.001 0.000 0.269 578 L C -2.596 174.268 176.870 -0.010 0.000 1.018 578 L CA -2.012 52.796 54.840 -0.054 0.000 0.876 578 L CB 1.038 43.034 42.059 -0.104 0.000 1.236 578 L HN 0.276 nan 8.230 nan 0.000 0.436 579 P HA 0.161 nan 4.420 nan 0.000 0.281 579 P C 0.904 178.183 177.300 -0.036 0.000 1.286 579 P CA -0.275 62.820 63.100 -0.007 0.000 0.772 579 P CB 1.025 32.713 31.700 -0.019 0.000 0.862 580 L N 2.440 123.658 121.223 -0.009 0.000 2.187 580 L HA -0.187 4.154 4.340 0.001 0.000 0.213 580 L C 2.051 178.907 176.870 -0.024 0.000 1.100 580 L CA 1.355 56.176 54.840 -0.032 0.000 0.765 580 L CB -0.717 41.323 42.059 -0.032 0.000 0.904 580 L HN 0.448 nan 8.230 nan 0.000 0.437 581 N N -0.702 117.993 118.700 -0.009 0.000 2.515 581 N HA -0.121 4.619 4.740 0.001 0.000 0.185 581 N C 1.284 176.782 175.510 -0.019 0.000 1.109 581 N CA 0.703 53.749 53.050 -0.008 0.000 0.903 581 N CB 0.149 38.636 38.487 0.001 0.000 0.969 581 N HN 0.301 nan 8.380 nan 0.000 0.450 582 K N 0.593 120.970 120.400 -0.037 0.000 2.443 582 K HA 0.252 4.573 4.320 0.001 0.000 0.200 582 K C 1.021 177.578 176.600 -0.072 0.000 1.278 582 K CA -0.083 56.175 56.287 -0.047 0.000 0.925 582 K CB 0.725 33.194 32.500 -0.052 0.000 1.225 582 K HN 0.299 nan 8.250 nan 0.000 0.514 583 I N 1.447 121.949 120.570 -0.113 0.000 2.533 583 I HA 0.239 4.410 4.170 0.001 0.000 0.284 583 I C -0.201 175.870 176.117 -0.077 0.000 1.109 583 I CA -0.539 60.655 61.300 -0.177 0.000 1.412 583 I CB 0.408 38.220 38.000 -0.314 0.000 1.396 583 I HN -0.219 nan 8.210 nan 0.000 0.543 584 K N 8.936 129.321 120.400 -0.026 0.000 2.156 584 K HA 0.542 4.862 4.320 0.001 0.000 0.271 584 K C -2.510 174.107 176.600 0.029 0.000 0.995 584 K CA -2.094 54.198 56.287 0.008 0.000 0.890 584 K CB 1.175 33.685 32.500 0.016 0.000 1.073 584 K HN 0.440 nan 8.250 nan 0.000 0.454 585 P HA 0.028 nan 4.420 nan 0.000 0.268 585 P C -1.059 176.066 177.300 -0.291 0.000 1.205 585 P CA 0.069 63.096 63.100 -0.122 0.000 0.771 585 P CB 0.692 32.308 31.700 -0.139 0.000 0.858 586 K N 1.787 122.012 120.400 -0.292 0.000 2.106 586 K HA 0.449 4.769 4.320 0.001 0.000 0.246 586 K C 0.205 176.493 176.600 -0.521 0.000 0.987 586 K CA -0.675 55.410 56.287 -0.338 0.000 0.904 586 K CB 0.777 33.176 32.500 -0.169 0.000 1.071 586 K HN 0.614 nan 8.250 nan 0.000 0.453 587 H N -0.441 118.623 119.070 -0.010 0.000 2.865 587 H HA 0.199 4.755 4.556 0.001 0.000 0.372 587 H C -0.969 174.347 175.328 -0.020 0.000 1.173 587 H CA -0.914 55.127 56.048 -0.012 0.000 1.147 587 H CB 1.818 31.577 29.762 -0.005 0.000 1.805 587 H HN 0.353 nan 8.280 nan 0.000 0.553 588 V N -0.370 119.611 119.914 0.111 0.000 2.353 588 V HA 0.195 4.316 4.120 0.001 0.000 0.264 588 V C 0.058 176.172 176.094 0.033 0.000 1.049 588 V CA -0.482 61.842 62.300 0.040 0.000 0.896 588 V CB 0.480 32.307 31.823 0.007 0.000 1.025 588 V HN 0.570 nan 8.190 nan 0.000 0.475 589 D N 3.284 123.699 120.400 0.026 0.000 2.323 589 D HA 0.137 4.778 4.640 0.001 0.000 0.239 589 D C 0.904 177.198 176.300 -0.011 0.000 1.129 589 D CA 0.910 54.916 54.000 0.011 0.000 0.865 589 D CB 0.250 41.061 40.800 0.018 0.000 0.913 589 D HN 0.853 nan 8.370 nan 0.000 0.517 590 S N -1.493 114.191 115.700 -0.026 0.000 2.632 590 S HA 0.438 4.909 4.470 0.001 0.000 0.289 590 S C 0.852 175.414 174.600 -0.062 0.000 1.115 590 S CA -0.461 57.707 58.200 -0.054 0.000 0.889 590 S CB 1.805 64.953 63.200 -0.086 0.000 1.116 590 S HN -0.053 nan 8.310 nan 0.000 0.486 591 S N 0.878 116.533 115.700 -0.076 0.000 2.535 591 S HA 0.185 4.655 4.470 0.001 0.000 0.214 591 S C 0.865 175.408 174.600 -0.094 0.000 0.980 591 S CA 0.292 58.452 58.200 -0.067 0.000 0.907 591 S CB -0.742 62.429 63.200 -0.048 0.000 0.790 591 S HN 1.485 nan 8.310 nan 0.000 0.510 592 V N 1.098 120.914 119.914 -0.164 0.000 2.740 592 V HA 0.651 4.772 4.120 0.001 0.000 0.303 592 V C 0.812 176.826 176.094 -0.134 0.000 1.054 592 V CA 0.088 62.259 62.300 -0.215 0.000 1.106 592 V CB -0.362 31.151 31.823 -0.518 0.000 0.957 592 V HN 1.019 nan 8.190 nan 0.000 0.486 593 G N 3.136 111.884 108.800 -0.085 0.000 2.804 593 G HA2 -0.073 3.887 3.960 0.001 0.000 0.230 593 G HA3 -0.073 3.887 3.960 0.001 0.000 0.230 593 G C -0.866 174.010 174.900 -0.039 0.000 1.386 593 G CA 0.036 45.109 45.100 -0.045 0.000 0.875 593 G HN 2.068 nan 8.290 nan 0.000 0.557 594 L N 1.698 122.903 121.223 -0.031 0.000 2.265 594 L HA 0.667 5.008 4.340 0.001 0.000 0.289 594 L C -1.992 174.837 176.870 -0.068 0.000 1.033 594 L CA -2.080 52.729 54.840 -0.052 0.000 0.814 594 L CB 1.351 43.370 42.059 -0.067 0.000 1.203 594 L HN 0.368 nan 8.230 nan 0.000 0.423 595 P HA 0.005 nan 4.420 nan 0.000 0.260 595 P C 0.182 177.436 177.300 -0.077 0.000 1.172 595 P CA 0.404 63.472 63.100 -0.053 0.000 0.760 595 P CB 0.770 32.450 31.700 -0.033 0.000 0.773 596 A N 4.215 126.996 122.820 -0.065 0.000 1.978 596 A HA -0.173 4.147 4.320 0.001 0.000 0.220 596 A C 1.954 179.502 177.584 -0.060 0.000 1.170 596 A CA 1.777 53.770 52.037 -0.074 0.000 0.636 596 A CB -1.389 17.581 19.000 -0.051 0.000 0.810 596 A HN 0.421 nan 8.150 nan 0.000 0.448 597 V N 0.565 120.460 119.914 -0.031 0.000 2.759 597 V HA -0.186 3.935 4.120 0.001 0.000 0.256 597 V C 1.597 177.715 176.094 0.041 0.000 1.080 597 V CA 1.967 64.284 62.300 0.028 0.000 1.101 597 V CB -0.749 31.106 31.823 0.053 0.000 0.698 597 V HN 0.477 nan 8.190 nan 0.000 0.477 598 D N 0.387 120.770 120.400 -0.028 0.000 2.312 598 D HA -0.064 4.576 4.640 0.001 0.000 0.211 598 D C 1.680 177.926 176.300 -0.091 0.000 0.964 598 D CA 1.316 55.285 54.000 -0.052 0.000 0.877 598 D CB 0.142 40.895 40.800 -0.078 0.000 0.924 598 D HN 0.575 nan 8.370 nan 0.000 0.515 599 V N -1.114 118.722 119.914 -0.130 0.000 3.214 599 V HA 0.322 4.442 4.120 0.001 0.000 0.330 599 V C 0.452 176.530 176.094 -0.026 0.000 1.403 599 V CA -0.499 61.706 62.300 -0.158 0.000 1.143 599 V CB -0.998 30.558 31.823 -0.446 0.000 1.098 599 V HN 0.043 nan 8.190 nan 0.000 0.463 600 I N -2.641 117.946 120.570 0.029 0.000 3.042 600 I HA 0.783 4.954 4.170 0.001 0.000 0.310 600 I C -0.890 175.297 176.117 0.117 0.000 1.117 600 I CA -0.947 60.406 61.300 0.089 0.000 1.003 600 I CB 2.529 40.602 38.000 0.121 0.000 1.228 600 I HN -0.008 nan 8.210 nan 0.000 0.443 601 E N 2.688 122.954 120.200 0.109 0.000 2.212 601 E HA 0.603 4.954 4.350 0.001 0.000 0.268 601 E C -1.900 174.778 176.600 0.130 0.000 0.902 601 E CA -0.684 55.726 56.400 0.017 0.000 0.779 601 E CB 2.451 32.143 29.700 -0.013 0.000 1.172 601 E HN 0.661 nan 8.360 nan 0.000 0.409 602 Y N -1.544 118.750 120.300 -0.010 0.000 2.641 602 Y HA 0.311 4.861 4.550 0.001 0.000 0.333 602 Y C -1.102 174.789 175.900 -0.015 0.000 1.174 602 Y CA -1.474 56.618 58.100 -0.013 0.000 1.057 602 Y CB 0.783 39.232 38.460 -0.018 0.000 1.322 602 Y HN 0.283 nan 8.280 nan 0.000 0.457 603 D N 2.069 122.536 120.400 0.113 0.000 2.390 603 D HA -0.025 4.615 4.640 0.001 0.000 0.249 603 D C 0.825 177.184 176.300 0.098 0.000 1.144 603 D CA 0.244 54.267 54.000 0.038 0.000 0.880 603 D CB 1.639 42.467 40.800 0.046 0.000 1.182 603 D HN 0.837 nan 8.370 nan 0.000 0.451 604 Q N 3.871 123.679 119.800 0.014 0.000 2.297 604 Q HA -0.186 4.154 4.340 0.001 0.000 0.208 604 Q C 1.154 177.191 176.000 0.062 0.000 0.981 604 Q CA 1.278 57.118 55.803 0.062 0.000 0.876 604 Q CB 0.148 28.891 28.738 0.008 0.000 0.921 604 Q HN 0.530 nan 8.270 nan 0.000 0.446 605 K N 0.355 120.765 120.400 0.017 0.000 2.152 605 K HA -0.127 4.194 4.320 0.001 0.000 0.206 605 K C 1.885 178.405 176.600 -0.133 0.000 1.048 605 K CA 1.447 57.709 56.287 -0.042 0.000 0.933 605 K CB -0.212 32.267 32.500 -0.035 0.000 0.721 605 K HN 0.420 nan 8.250 nan 0.000 0.447 606 I N -2.134 118.373 120.570 -0.106 0.000 3.891 606 I HA 0.136 4.306 4.170 0.001 0.000 0.331 606 I C 1.550 177.623 176.117 -0.074 0.000 1.406 606 I CA -0.052 61.149 61.300 -0.165 0.000 1.139 606 I CB 0.162 38.041 38.000 -0.201 0.000 1.056 606 I HN 0.014 nan 8.210 nan 0.000 0.399 607 E N 2.133 122.350 120.200 0.029 0.000 2.070 607 E HA -0.293 4.057 4.350 0.001 0.000 0.197 607 E C 1.394 177.958 176.600 -0.061 0.000 1.004 607 E CA 2.038 58.464 56.400 0.043 0.000 0.805 607 E CB 0.044 29.839 29.700 0.159 0.000 0.744 607 E HN 0.615 nan 8.360 nan 0.000 0.451 608 N N 0.309 118.986 118.700 -0.039 0.000 2.149 608 N HA -0.158 4.582 4.740 0.001 0.000 0.188 608 N C 1.580 177.078 175.510 -0.020 0.000 1.019 608 N CA 1.369 54.400 53.050 -0.032 0.000 0.857 608 N CB -0.452 38.015 38.487 -0.033 0.000 0.997 608 N HN 0.304 nan 8.380 nan 0.000 0.426 609 A N 0.524 123.314 122.820 -0.050 0.000 1.872 609 A HA -0.033 4.287 4.320 0.001 0.000 0.214 609 A C 2.507 180.108 177.584 0.028 0.000 1.187 609 A CA 1.134 53.173 52.037 0.004 0.000 0.614 609 A CB -0.729 18.242 19.000 -0.048 0.000 0.826 609 A HN 0.086 nan 8.150 nan 0.000 0.442 610 V N 0.402 120.223 119.914 -0.156 0.000 2.295 610 V HA -0.273 3.847 4.120 0.001 0.000 0.246 610 V C 2.391 178.345 176.094 -0.233 0.000 1.049 610 V CA 2.388 64.508 62.300 -0.299 0.000 1.024 610 V CB -0.682 30.671 31.823 -0.783 0.000 0.648 610 V HN 0.536 nan 8.190 nan 0.000 0.447 611 K N -0.621 119.664 120.400 -0.191 0.000 2.217 611 K HA -0.093 4.227 4.320 0.001 0.000 0.202 611 K C 2.050 178.594 176.600 -0.093 0.000 1.051 611 K CA 1.300 57.502 56.287 -0.140 0.000 0.952 611 K CB -0.282 32.150 32.500 -0.113 0.000 0.736 611 K HN 0.517 nan 8.250 nan 0.000 0.453 612 F N 1.800 121.661 119.950 -0.149 0.000 2.134 612 F HA -0.184 4.344 4.527 0.001 0.000 0.299 612 F C 2.056 177.797 175.800 -0.098 0.000 1.097 612 F CA 1.489 59.420 58.000 -0.115 0.000 1.264 612 F CB -0.312 38.634 39.000 -0.090 0.000 1.001 612 F HN -0.077 nan 8.300 nan 0.000 0.479 613 A N 0.116 122.694 122.820 -0.403 0.000 1.930 613 A HA 0.115 4.436 4.320 0.001 0.000 0.215 613 A C 1.984 179.367 177.584 -0.334 0.000 1.176 613 A CA 1.589 53.324 52.037 -0.504 0.000 0.632 613 A CB -0.564 18.328 19.000 -0.181 0.000 0.819 613 A HN 0.506 nan 8.150 nan 0.000 0.445 614 L N -2.138 118.947 121.223 -0.232 0.000 3.086 614 L HA 0.217 4.557 4.340 0.001 0.000 0.274 614 L C 2.141 178.931 176.870 -0.133 0.000 1.184 614 L CA 0.370 55.112 54.840 -0.162 0.000 1.002 614 L CB 0.334 42.314 42.059 -0.131 0.000 1.383 614 L HN 0.388 nan 8.230 nan 0.000 0.582 615 G N 0.661 109.371 108.800 -0.149 0.000 2.470 615 G HA2 -0.236 3.725 3.960 0.001 0.000 0.220 615 G HA3 -0.236 3.725 3.960 0.001 0.000 0.220 615 G C 0.908 175.758 174.900 -0.082 0.000 1.121 615 G CA 1.131 46.162 45.100 -0.115 0.000 0.766 615 G HN 0.520 nan 8.290 nan 0.000 0.553 616 D N -0.443 119.901 120.400 -0.093 0.000 2.402 616 D HA 0.091 4.732 4.640 0.001 0.000 0.216 616 D C 0.252 176.525 176.300 -0.046 0.000 1.128 616 D CA -0.139 53.828 54.000 -0.054 0.000 0.833 616 D CB -0.307 40.462 40.800 -0.050 0.000 0.971 616 D HN -0.027 nan 8.370 nan 0.000 0.503 617 T N 0.707 115.229 114.554 -0.054 0.000 2.829 617 T HA 0.516 4.866 4.350 0.001 0.000 0.282 617 T C 0.167 174.850 174.700 -0.030 0.000 0.990 617 T CA -0.651 61.428 62.100 -0.036 0.000 1.028 617 T CB 2.005 70.848 68.868 -0.042 0.000 0.951 617 T HN 0.154 nan 8.240 nan 0.000 0.460 618 V N 1.071 120.974 119.914 -0.018 0.000 2.960 618 V HA 0.734 4.855 4.120 0.001 0.000 0.315 618 V C -0.596 175.500 176.094 0.004 0.000 1.087 618 V CA -1.247 61.040 62.300 -0.022 0.000 0.982 618 V CB 1.501 33.301 31.823 -0.038 0.000 1.039 618 V HN 0.830 nan 8.190 nan 0.000 0.437 619 I N 3.594 124.166 120.570 0.004 0.000 2.359 619 I HA 0.649 4.819 4.170 0.001 0.000 0.294 619 I C -0.029 176.122 176.117 0.057 0.000 0.987 619 I CA -0.787 60.543 61.300 0.050 0.000 1.225 619 I CB 1.724 39.763 38.000 0.065 0.000 1.366 619 I HN 0.775 nan 8.210 nan 0.000 0.466 620 V N 2.505 122.463 119.914 0.074 0.000 3.046 620 V HA 0.523 4.643 4.120 0.001 0.000 0.316 620 V C 0.354 176.497 176.094 0.082 0.000 1.104 620 V CA -0.791 61.546 62.300 0.062 0.000 1.006 620 V CB 1.853 33.696 31.823 0.034 0.000 1.058 620 V HN 0.637 nan 8.190 nan 0.000 0.440 621 N N 1.076 119.817 118.700 0.067 0.000 2.354 621 N HA 0.067 4.808 4.740 0.001 0.000 0.179 621 N C 0.643 176.191 175.510 0.063 0.000 1.021 621 N CA 1.232 54.321 53.050 0.065 0.000 0.887 621 N CB 0.233 38.750 38.487 0.050 0.000 0.974 621 N HN 1.038 nan 8.380 nan 0.000 0.437 625 E N 0.904 121.087 120.200 -0.028 0.000 2.479 625 E HA 0.309 4.660 4.350 0.001 0.000 0.193 625 E C 1.362 177.940 176.600 -0.037 0.000 1.049 625 E CA 0.709 57.095 56.400 -0.023 0.000 0.870 625 E CB 0.523 30.234 29.700 0.019 0.000 0.944 625 E HN 0.158 nan 8.360 nan 0.000 0.492 626 A N 1.591 124.327 122.820 -0.140 0.000 2.030 626 A HA 0.069 4.389 4.320 0.001 0.000 0.215 626 A C 2.201 179.573 177.584 -0.352 0.000 1.164 626 A CA 0.579 52.432 52.037 -0.307 0.000 0.697 626 A CB -0.313 18.223 19.000 -0.774 0.000 0.827 626 A HN 0.175 nan 8.150 nan 0.000 0.457 627 R N 0.390 120.729 120.500 -0.268 0.000 2.103 627 R HA -0.135 4.205 4.340 0.001 0.000 0.242 627 R C -0.987 175.175 176.300 -0.230 0.000 1.142 627 R CA 2.241 58.223 56.100 -0.197 0.000 0.960 627 R CB -1.111 29.125 30.300 -0.105 0.000 0.858 627 R HN 0.378 nan 8.270 nan 0.000 0.439 628 P HA -0.118 nan 4.420 nan 0.000 0.220 628 P C 0.077 177.131 177.300 -0.410 0.000 1.148 628 P CA 1.268 64.104 63.100 -0.441 0.000 0.803 628 P CB 0.059 31.355 31.700 -0.674 0.000 0.782 629 H N -1.736 117.281 119.070 -0.089 0.000 2.529 629 H HA 0.234 4.791 4.556 0.001 0.000 0.277 629 H C 0.775 176.063 175.328 -0.066 0.000 1.004 629 H CA -0.421 55.582 56.048 -0.074 0.000 1.167 629 H CB -0.318 29.393 29.762 -0.085 0.000 1.445 629 H HN 0.200 nan 8.280 nan 0.000 0.554 630 I N 1.611 122.173 120.570 -0.012 0.000 2.769 630 I HA -0.058 4.113 4.170 0.001 0.000 0.285 630 I C 1.266 177.420 176.117 0.062 0.000 1.173 630 I CA 1.147 62.472 61.300 0.043 0.000 1.389 630 I CB 0.142 38.182 38.000 0.066 0.000 1.404 630 I HN 0.452 nan 8.210 nan 0.000 0.544 631 G N 4.970 113.817 108.800 0.078 0.000 2.176 631 G HA2 -0.251 3.710 3.960 0.001 0.000 0.232 631 G HA3 -0.251 3.710 3.960 0.001 0.000 0.232 631 G C 0.779 175.709 174.900 0.049 0.000 0.986 631 G CA 0.052 45.187 45.100 0.059 0.000 0.643 631 G HN 0.647 nan 8.290 nan 0.000 0.522 632 K N -1.112 119.323 120.400 0.058 0.000 2.399 632 K HA 0.595 4.916 4.320 0.001 0.000 0.196 632 K C 0.261 176.880 176.600 0.033 0.000 1.117 632 K CA 0.752 57.068 56.287 0.049 0.000 0.965 632 K CB 1.906 34.449 32.500 0.072 0.000 0.983 632 K HN 0.547 nan 8.250 nan 0.000 0.531 633 V N 1.002 120.937 119.914 0.036 0.000 3.048 633 V HA 0.316 4.437 4.120 0.001 0.000 0.303 633 V C -1.390 174.722 176.094 0.031 0.000 1.214 633 V CA -1.041 61.265 62.300 0.011 0.000 0.984 633 V CB 2.154 33.954 31.823 -0.038 0.000 1.054 633 V HN 0.148 nan 8.190 nan 0.000 0.430 637 T N 4.562 119.235 114.554 0.197 0.000 2.899 637 T HA 0.458 4.809 4.350 0.001 0.000 0.284 637 T C 1.341 176.122 174.700 0.136 0.000 1.004 637 T CA -0.537 61.663 62.100 0.166 0.000 1.043 637 T CB 1.142 70.124 68.868 0.189 0.000 1.013 637 T HN 0.567 nan 8.240 nan 0.000 0.518 638 I N 0.867 121.507 120.570 0.118 0.000 2.423 638 I HA -0.124 4.046 4.170 0.001 0.000 0.254 638 I C 2.128 178.293 176.117 0.079 0.000 1.151 638 I CA 1.621 62.978 61.300 0.095 0.000 1.421 638 I CB -0.929 37.106 38.000 0.059 0.000 1.079 638 I HN 0.824 nan 8.210 nan 0.000 0.431 639 E N 0.009 120.264 120.200 0.092 0.000 2.479 639 E HA 0.175 4.525 4.350 0.001 0.000 0.193 639 E C 1.184 177.865 176.600 0.135 0.000 1.049 639 E CA 0.469 56.927 56.400 0.097 0.000 0.870 639 E CB 0.257 30.012 29.700 0.092 0.000 0.944 639 E HN 0.567 nan 8.360 nan 0.000 0.492 640 G N 1.938 110.825 108.800 0.145 0.000 2.135 640 G HA2 -0.203 3.757 3.960 0.001 0.000 0.183 640 G HA3 -0.203 3.757 3.960 0.001 0.000 0.183 640 G C -0.271 174.721 174.900 0.154 0.000 1.004 640 G CA -0.426 44.787 45.100 0.189 0.000 0.677 640 G HN 0.154 nan 8.290 nan 0.000 0.512 641 E N -0.716 119.548 120.200 0.107 0.000 2.313 641 E HA 0.726 5.076 4.350 0.001 0.000 0.272 641 E C -0.076 176.524 176.600 0.001 0.000 1.038 641 E CA -0.592 55.812 56.400 0.007 0.000 0.863 641 E CB 1.848 31.553 29.700 0.009 0.000 1.060 641 E HN 0.347 nan 8.360 nan 0.000 0.402 642 L N 3.121 124.251 121.223 -0.154 0.000 2.356 642 L HA 0.427 4.767 4.340 0.001 0.000 0.277 642 L C -1.866 174.846 176.870 -0.263 0.000 0.996 642 L CA -0.486 54.305 54.840 -0.082 0.000 0.822 642 L CB 0.745 42.784 42.059 -0.033 0.000 1.256 642 L HN 0.496 nan 8.230 nan 0.000 0.413 643 Y N 3.836 124.147 120.300 0.018 0.000 2.388 643 Y HA 0.456 5.006 4.550 0.001 0.000 0.328 643 Y C 0.229 176.133 175.900 0.007 0.000 0.963 643 Y CA -0.767 57.342 58.100 0.014 0.000 1.240 643 Y CB 1.184 39.659 38.460 0.026 0.000 1.118 643 Y HN 0.489 nan 8.280 nan 0.000 0.484 644 E N 2.310 122.567 120.200 0.094 0.000 2.390 644 E HA 0.073 4.423 4.350 0.001 0.000 0.261 644 E C 1.027 177.670 176.600 0.071 0.000 1.076 644 E CA -0.273 56.161 56.400 0.056 0.000 0.905 644 E CB 1.016 30.727 29.700 0.019 0.000 0.984 644 E HN 0.700 nan 8.360 nan 0.000 0.427 645 R N 1.272 121.797 120.500 0.042 0.000 2.120 645 R HA -0.143 4.197 4.340 0.001 0.000 0.234 645 R C 1.955 178.279 176.300 0.040 0.000 1.123 645 R CA 1.700 57.824 56.100 0.040 0.000 0.975 645 R CB -0.055 30.257 30.300 0.020 0.000 0.866 645 R HN 0.530 nan 8.270 nan 0.000 0.446 646 S N -1.462 114.257 115.700 0.032 0.000 2.469 646 S HA 0.020 4.490 4.470 0.001 0.000 0.238 646 S C 1.460 176.081 174.600 0.035 0.000 0.998 646 S CA 0.909 59.126 58.200 0.027 0.000 0.957 646 S CB 0.180 63.391 63.200 0.018 0.000 0.764 646 S HN 0.616 nan 8.310 nan 0.000 0.514 647 G N 0.488 109.319 108.800 0.052 0.000 2.218 647 G HA2 -0.003 3.957 3.960 0.001 0.000 0.216 647 G HA3 -0.003 3.957 3.960 0.001 0.000 0.216 647 G C 0.225 175.156 174.900 0.052 0.000 0.994 647 G CA -0.141 44.997 45.100 0.064 0.000 0.637 647 G HN 1.261 nan 8.290 nan 0.000 0.505 648 A N 0.342 123.177 122.820 0.026 0.000 2.511 648 A HA 0.638 4.959 4.320 0.001 0.000 0.242 648 A C 0.280 177.838 177.584 -0.043 0.000 1.069 648 A CA 0.564 52.596 52.037 -0.008 0.000 0.763 648 A CB 0.077 19.068 19.000 -0.015 0.000 1.001 648 A HN 0.900 nan 8.150 nan 0.000 0.498 649 I N 1.754 122.267 120.570 -0.094 0.000 2.436 649 I HA 0.349 4.520 4.170 0.001 0.000 0.289 649 I C -0.286 175.702 176.117 -0.214 0.000 1.010 649 I CA -0.243 60.920 61.300 -0.228 0.000 1.098 649 I CB 2.446 40.308 38.000 -0.230 0.000 1.266 649 I HN 0.532 nan 8.210 nan 0.000 0.434 650 T N 4.033 118.430 114.554 -0.261 0.000 2.807 650 T HA 0.766 5.116 4.350 0.001 0.000 0.279 650 T C 0.019 174.587 174.700 -0.219 0.000 0.993 650 T CA -0.713 61.270 62.100 -0.195 0.000 0.970 650 T CB 1.863 70.650 68.868 -0.135 0.000 0.950 650 T HN 0.901 nan 8.240 nan 0.000 0.441 651 G N 0.257 108.940 108.800 -0.195 0.000 2.649 651 G HA2 0.805 4.765 3.960 0.001 0.000 0.290 651 G HA3 0.805 4.765 3.960 0.001 0.000 0.290 651 G C -0.553 174.224 174.900 -0.204 0.000 1.426 651 G CA -0.208 44.782 45.100 -0.183 0.000 0.794 651 G HN 1.063 nan 8.290 nan 0.000 0.483 652 G N -1.471 107.209 108.800 -0.200 0.000 2.375 652 G HA2 0.246 4.207 3.960 0.001 0.000 0.663 652 G HA3 0.246 4.207 3.960 0.001 0.000 0.663 652 G C -0.988 173.799 174.900 -0.188 0.000 1.391 652 G CA -0.871 44.084 45.100 -0.242 0.000 0.949 652 G HN 0.920 nan 8.290 nan 0.000 0.646 653 H N -0.082 118.902 119.070 -0.144 0.000 2.683 653 H HA 0.381 4.938 4.556 0.001 0.000 0.339 653 H C 0.740 175.984 175.328 -0.139 0.000 1.081 653 H CA -0.337 55.661 56.048 -0.083 0.000 1.432 653 H CB 0.856 30.608 29.762 -0.017 0.000 1.462 653 H HN 0.345 nan 8.280 nan 0.000 0.557 654 F N 1.150 121.170 119.950 0.116 0.000 2.234 654 F HA -0.055 4.472 4.527 0.000 0.000 0.296 654 F C 1.506 177.332 175.800 0.043 0.000 1.089 654 F CA 0.408 58.440 58.000 0.054 0.000 1.343 654 F CB 0.126 39.142 39.000 0.027 0.000 1.040 654 F HN 0.466 nan 8.300 nan 0.000 0.498 655 R N 1.374 122.001 120.500 0.212 0.000 2.491 655 R HA 0.525 4.865 4.340 0.001 0.000 0.283 655 R C -0.225 176.129 176.300 0.089 0.000 1.072 655 R CA -0.172 55.990 56.100 0.103 0.000 1.048 655 R CB 0.468 30.778 30.300 0.017 0.000 0.983 655 R HN 0.035 nan 8.270 nan 0.000 0.450 656 A N 3.197 126.057 122.820 0.066 0.000 2.271 656 A HA 0.264 4.585 4.320 0.001 0.000 0.288 656 A C -0.124 177.485 177.584 0.042 0.000 1.094 656 A CA -0.868 51.201 52.037 0.054 0.000 0.828 656 A CB 0.533 19.558 19.000 0.043 0.000 1.091 656 A HN 0.874 nan 8.150 nan 0.000 0.493 657 R N 0.782 121.305 120.500 0.038 0.000 2.296 657 R HA 0.345 4.685 4.340 0.001 0.000 0.323 657 R C 0.604 176.917 176.300 0.021 0.000 1.067 657 R CA 0.478 56.596 56.100 0.029 0.000 0.946 657 R CB 0.022 30.338 30.300 0.026 0.000 0.991 657 R HN 0.852 nan 8.270 nan 0.000 0.448 658 G N 3.599 112.410 108.800 0.017 0.000 2.510 658 G HA2 0.257 4.217 3.960 0.001 0.000 0.280 658 G HA3 0.257 4.217 3.960 0.001 0.000 0.280 658 G C -0.162 174.745 174.900 0.011 0.000 1.386 658 G CA -0.918 44.189 45.100 0.013 0.000 1.047 658 G HN 0.521 nan 8.290 nan 0.000 0.527 659 L N 0.545 121.774 121.223 0.008 0.000 2.485 659 L HA 0.337 4.677 4.340 0.001 0.000 0.275 659 L C 1.254 178.128 176.870 0.007 0.000 1.207 659 L CA -0.527 54.317 54.840 0.007 0.000 0.855 659 L CB 0.388 42.450 42.059 0.006 0.000 1.114 659 L HN 0.554 nan 8.230 nan 0.000 0.485 660 A N 3.545 126.369 122.820 0.006 0.000 2.483 660 A HA 0.473 4.794 4.320 0.001 0.000 0.238 660 A C -0.252 177.335 177.584 0.004 0.000 1.070 660 A CA -0.178 51.863 52.037 0.006 0.000 0.770 660 A CB 0.345 19.348 19.000 0.006 0.000 1.008 660 A HN 0.442 nan 8.150 nan 0.000 0.497 661 V N 2.875 122.791 119.914 0.004 0.000 2.638 661 V HA 0.257 4.378 4.120 0.001 0.000 0.306 661 V C -0.082 176.013 176.094 0.002 0.000 1.052 661 V CA -0.769 61.533 62.300 0.003 0.000 0.885 661 V CB 1.829 33.653 31.823 0.002 0.000 0.999 661 V HN 1.087 nan 8.190 nan 0.000 0.424 662 D N 0.000 120.401 120.400 0.002 0.000 6.856 662 D HA 0.000 4.640 4.640 0.001 0.000 0.175 662 D CA 0.000 54.001 54.000 0.002 0.000 0.868 662 D CB 0.000 40.801 40.800 0.002 0.000 0.688 662 D HN 0.000 nan 8.370 nan 0.000 0.683