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 2qlv_1_D DATA FIRST_RESID 460 DATA SEQUENCE YKEEDSTVSI LPTSLPQIHR ANMLAQGSPA ASKISPLVTX XXXTRWHFGI DATA SEQUENCE RSRSYPLDVM GEIYIALKNL GAEWAKPSXX XLWTIKLRWK XXXXXXXXXX DATA SEQUENCE XXXXDLMKMV IQLFQXXXNN YLVDFKFDGW ESXXXXXXXX XXXXXXEMST DATA SEQUENCE FSAYPFLHLT TKLIMELAVN S 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 460 Y HA 0.000 nan 4.550 nan 0.000 0.201 460 Y C 0.000 175.901 175.900 0.002 0.000 1.272 460 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 460 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 461 K N 3.562 124.063 120.400 0.167 0.000 2.675 461 K HA 0.567 4.887 4.320 -0.000 0.000 0.280 461 K C -2.212 174.449 176.600 0.101 0.000 0.993 461 K CA 0.171 56.573 56.287 0.191 0.000 0.863 461 K CB 1.516 34.057 32.500 0.069 0.000 1.438 461 K HN 0.793 nan 8.250 nan 0.000 0.389 462 E N 1.417 121.696 120.200 0.131 0.000 2.424 462 E HA 0.177 4.527 4.350 -0.000 0.000 0.283 462 E C -1.039 175.610 176.600 0.082 0.000 1.194 462 E CA -0.885 55.568 56.400 0.088 0.000 0.938 462 E CB 0.465 30.230 29.700 0.109 0.000 1.158 462 E HN 0.409 nan 8.360 nan 0.000 0.429 463 E N 0.939 121.170 120.200 0.051 0.000 3.310 463 E HA 0.038 4.388 4.350 -0.000 0.000 0.423 463 E C -0.036 176.585 176.600 0.034 0.000 0.353 463 E CA -0.305 56.118 56.400 0.039 0.000 2.521 463 E CB -0.025 29.690 29.700 0.026 0.000 2.229 463 E HN 0.675 nan 8.360 nan 0.000 0.443 464 D N 1.566 121.981 120.400 0.024 0.000 2.826 464 D HA -0.019 4.621 4.640 -0.000 0.000 0.229 464 D C -0.881 175.431 176.300 0.021 0.000 1.091 464 D CA 0.277 54.288 54.000 0.020 0.000 1.061 464 D CB -0.505 40.303 40.800 0.014 0.000 1.155 464 D HN 0.066 nan 8.370 nan 0.000 0.450 465 S N -0.097 115.621 115.700 0.029 0.000 2.532 465 S HA 0.355 4.825 4.470 -0.000 0.000 0.299 465 S C 0.552 175.174 174.600 0.036 0.000 1.105 465 S CA -0.657 57.561 58.200 0.030 0.000 1.018 465 S CB 1.379 64.600 63.200 0.034 0.000 1.021 465 S HN 0.213 nan 8.310 nan 0.000 0.483 466 T N 1.267 115.838 114.554 0.028 0.000 3.243 466 T HA 0.357 4.707 4.350 -0.000 0.000 0.264 466 T C -0.044 174.674 174.700 0.030 0.000 1.000 466 T CA -0.317 61.800 62.100 0.028 0.000 0.901 466 T CB -0.317 68.562 68.868 0.019 0.000 1.083 466 T HN 0.315 nan 8.240 nan 0.000 0.559 467 V N 2.841 122.776 119.914 0.035 0.000 2.407 467 V HA 0.736 4.856 4.120 -0.000 0.000 0.278 467 V C 0.000 176.124 176.094 0.050 0.000 1.037 467 V CA -0.260 62.059 62.300 0.032 0.000 0.900 467 V CB 0.905 32.740 31.823 0.021 0.000 0.983 467 V HN 0.851 nan 8.190 nan 0.000 0.459 468 S N 4.288 120.017 115.700 0.048 0.000 2.615 468 S HA 0.595 5.065 4.470 -0.000 0.000 0.268 468 S C -1.060 173.571 174.600 0.051 0.000 1.146 468 S CA -0.919 57.323 58.200 0.070 0.000 0.818 468 S CB 1.041 64.297 63.200 0.093 0.000 1.111 468 S HN 0.379 nan 8.310 nan 0.000 0.465 469 I N 1.770 122.377 120.570 0.062 0.000 2.337 469 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 469 I C -0.258 175.884 176.117 0.042 0.000 1.046 469 I CA -0.697 60.629 61.300 0.044 0.000 1.324 469 I CB 0.789 38.817 38.000 0.046 0.000 1.409 469 I HN 0.541 nan 8.210 nan 0.000 0.494 470 L N 11.529 132.770 121.223 0.029 0.000 2.654 470 L HA 0.070 4.410 4.340 -0.000 0.000 0.271 470 L C -1.172 175.716 176.870 0.030 0.000 1.169 470 L CA -0.675 54.181 54.840 0.026 0.000 0.947 470 L CB 0.056 42.126 42.059 0.019 0.000 1.232 470 L HN 0.417 nan 8.230 nan 0.000 0.486 471 P HA -0.179 nan 4.420 nan 0.000 0.219 471 P C 1.048 178.372 177.300 0.040 0.000 1.146 471 P CA 1.613 64.734 63.100 0.034 0.000 0.808 471 P CB -0.209 31.507 31.700 0.027 0.000 0.779 472 T N -2.781 111.798 114.554 0.042 0.000 3.113 472 T HA -0.028 4.322 4.350 -0.000 0.000 0.263 472 T C 1.845 176.594 174.700 0.082 0.000 1.143 472 T CA 1.053 63.190 62.100 0.062 0.000 1.090 472 T CB -0.836 68.067 68.868 0.058 0.000 0.922 472 T HN 0.254 nan 8.240 nan 0.000 0.521 473 S N 0.574 116.301 115.700 0.046 0.000 2.503 473 S HA 0.277 4.746 4.470 -0.000 0.000 0.217 473 S C 0.718 175.331 174.600 0.021 0.000 0.999 473 S CA -0.618 57.591 58.200 0.015 0.000 0.914 473 S CB -0.687 62.508 63.200 -0.008 0.000 0.782 473 S HN 0.487 nan 8.310 nan 0.000 0.520 474 L N 3.011 124.259 121.223 0.042 0.000 2.525 474 L HA 0.140 4.480 4.340 -0.000 0.000 0.278 474 L C -0.772 176.135 176.870 0.062 0.000 1.218 474 L CA -1.356 53.509 54.840 0.041 0.000 0.878 474 L CB 0.240 42.325 42.059 0.042 0.000 1.127 474 L HN 0.122 nan 8.230 nan 0.000 0.492 475 P HA -0.227 nan 4.420 nan 0.000 0.215 475 P C 1.025 178.376 177.300 0.085 0.000 1.157 475 P CA 1.520 64.661 63.100 0.068 0.000 0.874 475 P CB 0.239 31.962 31.700 0.038 0.000 0.790 476 Q N -0.760 119.074 119.800 0.056 0.000 2.119 476 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 476 Q C 2.520 178.544 176.000 0.041 0.000 0.972 476 Q CA 1.014 56.843 55.803 0.043 0.000 0.847 476 Q CB -0.351 28.404 28.738 0.029 0.000 0.903 476 Q HN 0.304 nan 8.270 nan 0.000 0.433 477 I N 0.156 120.757 120.570 0.051 0.000 2.202 477 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 477 I C 2.616 178.761 176.117 0.048 0.000 1.091 477 I CA 1.148 62.473 61.300 0.042 0.000 1.368 477 I CB -0.576 37.451 38.000 0.045 0.000 1.058 477 I HN 0.379 nan 8.210 nan 0.000 0.410 478 H N 1.967 121.040 119.070 0.005 0.000 2.423 478 H HA -0.178 4.378 4.556 -0.000 0.000 0.297 478 H C 2.255 177.584 175.328 0.003 0.000 1.075 478 H CA 1.630 57.681 56.048 0.004 0.000 1.342 478 H CB 0.027 29.792 29.762 0.004 0.000 1.395 478 H HN 0.179 nan 8.280 nan 0.000 0.530 479 R N 0.302 120.793 120.500 -0.016 0.000 2.148 479 R HA -0.019 4.321 4.340 -0.000 0.000 0.227 479 R C 2.384 178.622 176.300 -0.103 0.000 1.103 479 R CA 1.147 57.212 56.100 -0.058 0.000 0.983 479 R CB -0.146 30.178 30.300 0.040 0.000 0.874 479 R HN 0.346 nan 8.270 nan 0.000 0.451 480 A N 0.485 123.259 122.820 -0.076 0.000 1.903 480 A HA -0.049 4.271 4.320 -0.000 0.000 0.213 480 A C 1.624 179.155 177.584 -0.089 0.000 1.185 480 A CA 1.029 53.029 52.037 -0.061 0.000 0.628 480 A CB -0.339 18.644 19.000 -0.029 0.000 0.830 480 A HN 0.341 nan 8.150 nan 0.000 0.446 481 N N -0.101 118.528 118.700 -0.119 0.000 2.166 481 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 481 N C 1.604 177.025 175.510 -0.148 0.000 1.019 481 N CA 1.362 54.343 53.050 -0.115 0.000 0.856 481 N CB -0.354 38.072 38.487 -0.102 0.000 0.993 481 N HN 0.324 nan 8.380 nan 0.000 0.426 482 M N 0.513 119.964 119.600 -0.248 0.000 2.175 482 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 482 M C 2.129 178.364 176.300 -0.109 0.000 1.063 482 M CA 0.803 55.980 55.300 -0.205 0.000 1.119 482 M CB -0.810 31.617 32.600 -0.287 0.000 1.377 482 M HN 0.102 nan 8.290 nan 0.000 0.415 483 L N -0.451 120.715 121.223 -0.095 0.000 2.072 483 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 483 L C 2.634 179.477 176.870 -0.045 0.000 1.079 483 L CA 1.008 55.815 54.840 -0.056 0.000 0.752 483 L CB -0.805 41.228 42.059 -0.043 0.000 0.906 483 L HN 0.235 nan 8.230 nan 0.000 0.436 484 A N -1.070 121.721 122.820 -0.049 0.000 2.019 484 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 484 A C 2.190 179.755 177.584 -0.033 0.000 1.164 484 A CA 1.245 53.261 52.037 -0.036 0.000 0.644 484 A CB -0.327 18.652 19.000 -0.035 0.000 0.805 484 A HN 0.349 nan 8.150 nan 0.000 0.449 485 Q N -1.391 118.384 119.800 -0.042 0.000 2.435 485 Q HA 0.061 4.401 4.340 -0.000 0.000 0.207 485 Q C 1.395 177.380 176.000 -0.025 0.000 0.956 485 Q CA 0.895 56.679 55.803 -0.033 0.000 0.917 485 Q CB -0.249 28.466 28.738 -0.039 0.000 0.997 485 Q HN 0.961 nan 8.270 nan 0.000 0.497 486 G N 0.580 109.365 108.800 -0.026 0.000 2.153 486 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 486 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 486 G C 0.129 175.019 174.900 -0.016 0.000 0.994 486 G CA 0.565 45.654 45.100 -0.019 0.000 0.698 486 G HN 0.284 nan 8.290 nan 0.000 0.521 487 S N 1.514 117.204 115.700 -0.018 0.000 2.546 487 S HA 0.322 4.792 4.470 -0.000 0.000 0.290 487 S C 0.028 174.622 174.600 -0.009 0.000 1.290 487 S CA 0.049 58.242 58.200 -0.011 0.000 1.069 487 S CB 1.266 64.460 63.200 -0.010 0.000 0.846 487 S HN 0.389 nan 8.310 nan 0.000 0.495 488 P HA 0.017 nan 4.420 nan 0.000 0.230 488 P C 0.756 178.054 177.300 -0.003 0.000 1.158 488 P CA 0.519 63.616 63.100 -0.005 0.000 0.769 488 P CB 0.156 31.854 31.700 -0.003 0.000 0.807 489 A N 0.838 123.657 122.820 -0.002 0.000 1.911 489 A HA 0.246 4.566 4.320 -0.000 0.000 0.212 489 A C 2.426 180.011 177.584 0.001 0.000 1.189 489 A CA 1.098 53.136 52.037 0.001 0.000 0.639 489 A CB -1.317 17.685 19.000 0.005 0.000 0.839 489 A HN 0.168 nan 8.150 nan 0.000 0.449 490 A N 0.687 123.505 122.820 -0.003 0.000 2.084 490 A HA -0.112 4.208 4.320 -0.000 0.000 0.221 490 A C 2.265 179.844 177.584 -0.008 0.000 1.161 490 A CA 2.176 54.209 52.037 -0.008 0.000 0.653 490 A CB -0.807 18.179 19.000 -0.024 0.000 0.802 490 A HN 0.976 nan 8.150 nan 0.000 0.457 491 S N -1.491 114.205 115.700 -0.007 0.000 2.558 491 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 491 S C 1.407 176.006 174.600 -0.002 0.000 0.975 491 S CA 0.489 58.685 58.200 -0.007 0.000 0.912 491 S CB 0.136 63.331 63.200 -0.007 0.000 0.776 491 S HN 0.499 nan 8.310 nan 0.000 0.526 492 K N 0.919 121.319 120.400 0.000 0.000 2.335 492 K HA 0.401 4.720 4.320 -0.000 0.000 0.195 492 K C 0.522 177.125 176.600 0.005 0.000 1.058 492 K CA -0.037 56.252 56.287 0.002 0.000 0.988 492 K CB 0.024 32.525 32.500 0.002 0.000 0.880 492 K HN 0.431 nan 8.250 nan 0.000 0.513 493 I N 2.672 123.246 120.570 0.008 0.000 2.556 493 I HA -0.018 4.152 4.170 -0.000 0.000 0.284 493 I C -0.056 176.069 176.117 0.014 0.000 1.114 493 I CA 0.255 61.563 61.300 0.013 0.000 1.418 493 I CB 0.674 38.686 38.000 0.020 0.000 1.394 493 I HN -0.105 nan 8.210 nan 0.000 0.552 494 S N 6.884 122.592 115.700 0.014 0.000 2.503 494 S HA 0.511 4.981 4.470 -0.000 0.000 0.301 494 S C -2.049 172.560 174.600 0.016 0.000 1.087 494 S CA -1.071 57.137 58.200 0.014 0.000 1.042 494 S CB 1.534 64.739 63.200 0.009 0.000 1.043 494 S HN 0.518 nan 8.310 nan 0.000 0.489 495 P HA 0.202 nan 4.420 nan 0.000 0.269 495 P C -0.654 176.653 177.300 0.012 0.000 1.215 495 P CA -0.602 62.510 63.100 0.019 0.000 0.780 495 P CB 0.391 32.104 31.700 0.022 0.000 0.898 496 L N 2.586 123.815 121.223 0.009 0.000 2.456 496 L HA 0.356 4.696 4.340 -0.000 0.000 0.257 496 L C -0.234 176.638 176.870 0.004 0.000 1.162 496 L CA -0.294 54.549 54.840 0.005 0.000 0.808 496 L CB 0.991 43.052 42.059 0.003 0.000 1.136 496 L HN 0.247 nan 8.230 nan 0.000 0.466 497 V N 0.752 120.667 119.914 0.001 0.000 3.181 497 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 497 V C 0.293 176.385 176.094 -0.002 0.000 1.214 497 V CA -0.862 61.438 62.300 0.000 0.000 1.053 497 V CB 1.774 33.597 31.823 0.000 0.000 1.069 497 V HN 0.892 nan 8.190 nan 0.000 0.441 504 R N 0.688 121.005 120.500 -0.305 0.000 2.288 504 R HA 0.644 4.984 4.340 -0.000 0.000 0.326 504 R C -1.634 174.596 176.300 -0.117 0.000 0.959 504 R CA -0.609 55.420 56.100 -0.118 0.000 0.834 504 R CB 0.729 31.021 30.300 -0.013 0.000 1.157 504 R HN 0.382 nan 8.270 nan 0.000 0.470 505 W N 1.756 123.144 121.300 0.146 0.000 2.316 505 W HA 0.280 4.940 4.660 -0.000 0.000 0.321 505 W C 0.219 176.893 176.519 0.259 0.000 1.203 505 W CA -0.179 57.270 57.345 0.174 0.000 1.214 505 W CB 0.893 30.423 29.460 0.115 0.000 1.169 505 W HN 0.487 nan 8.180 nan 0.000 0.561 506 H N 1.236 120.515 119.070 0.349 0.000 2.600 506 H HA 0.313 4.869 4.556 -0.000 0.000 0.357 506 H C -1.020 174.492 175.328 0.307 0.000 1.106 506 H CA -1.292 54.913 56.048 0.262 0.000 1.193 506 H CB 1.068 30.929 29.762 0.166 0.000 1.594 506 H HN 0.209 nan 8.280 nan 0.000 0.526 507 F N 2.420 122.450 119.950 0.134 0.000 2.495 507 F HA 0.323 4.850 4.527 -0.000 0.000 0.365 507 F C 1.533 177.434 175.800 0.168 0.000 1.090 507 F CA 1.557 59.624 58.000 0.111 0.000 1.235 507 F CB 0.056 39.060 39.000 0.008 0.000 1.119 507 F HN 0.862 nan 8.300 nan 0.000 0.562 508 G N 5.581 114.344 108.800 -0.061 0.000 2.627 508 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.312 508 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.312 508 G C -0.519 174.531 174.900 0.249 0.000 1.299 508 G CA 0.459 45.652 45.100 0.153 0.000 0.989 508 G HN 0.784 nan 8.290 nan 0.000 0.547 509 I N -0.007 120.726 120.570 0.273 0.000 2.730 509 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 509 I C 0.249 176.486 176.117 0.200 0.000 1.089 509 I CA -0.824 60.616 61.300 0.234 0.000 1.041 509 I CB 2.320 40.473 38.000 0.255 0.000 1.235 509 I HN 0.447 nan 8.210 nan 0.000 0.423 510 R N 2.182 122.784 120.500 0.170 0.000 2.604 510 R HA 0.754 5.094 4.340 -0.000 0.000 0.287 510 R C -0.899 175.475 176.300 0.123 0.000 0.970 510 R CA -0.686 55.504 56.100 0.150 0.000 0.946 510 R CB 2.107 32.494 30.300 0.144 0.000 1.127 510 R HN 0.616 nan 8.270 nan 0.000 0.473 511 S N 0.646 116.426 115.700 0.134 0.000 2.562 511 S HA 0.170 4.640 4.470 -0.000 0.000 0.274 511 S C -0.252 174.443 174.600 0.158 0.000 1.160 511 S CA -0.932 57.347 58.200 0.133 0.000 0.933 511 S CB 0.921 64.208 63.200 0.145 0.000 1.100 511 S HN 0.768 nan 8.310 nan 0.000 0.468 512 R N 1.987 122.556 120.500 0.115 0.000 2.449 512 R HA 0.363 4.703 4.340 -0.000 0.000 0.262 512 R C 0.046 176.433 176.300 0.145 0.000 1.006 512 R CA -0.371 55.785 56.100 0.092 0.000 1.104 512 R CB -0.193 30.124 30.300 0.028 0.000 1.206 512 R HN 0.325 nan 8.270 nan 0.000 0.538 513 S N 0.497 116.320 115.700 0.205 0.000 2.707 513 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 513 S C -0.597 174.140 174.600 0.230 0.000 1.179 513 S CA -0.662 57.687 58.200 0.248 0.000 0.992 513 S CB 0.347 63.686 63.200 0.231 0.000 1.030 513 S HN 0.156 nan 8.310 nan 0.000 0.554 514 Y N 2.534 122.877 120.300 0.071 0.000 2.544 514 Y HA 0.178 4.728 4.550 -0.000 0.000 0.330 514 Y C -1.414 174.456 175.900 -0.051 0.000 1.136 514 Y CA -2.133 55.973 58.100 0.010 0.000 1.417 514 Y CB -0.317 38.159 38.460 0.027 0.000 1.229 514 Y HN 0.428 nan 8.280 nan 0.000 0.532 515 P HA -0.079 nan 4.420 nan 0.000 0.311 515 P C 0.168 177.625 177.300 0.261 0.000 1.543 515 P CA 1.183 64.242 63.100 -0.069 0.000 0.766 515 P CB -0.205 31.235 31.700 -0.433 0.000 1.711 516 L N -2.036 119.290 121.223 0.172 0.000 3.316 516 L HA 0.167 4.506 4.340 -0.000 0.000 0.300 516 L C 1.728 178.643 176.870 0.075 0.000 1.128 516 L CA -0.009 54.899 54.840 0.113 0.000 1.111 516 L CB 0.062 42.170 42.059 0.081 0.000 1.687 516 L HN -0.127 nan 8.230 nan 0.000 0.594 517 D N 0.542 120.999 120.400 0.094 0.000 2.149 517 D HA -0.060 4.580 4.640 -0.000 0.000 0.206 517 D C 2.135 178.479 176.300 0.074 0.000 0.967 517 D CA 1.171 55.212 54.000 0.068 0.000 0.848 517 D CB 0.285 41.133 40.800 0.080 0.000 0.998 517 D HN 0.022 nan 8.370 nan 0.000 0.474 518 V N 1.550 121.520 119.914 0.094 0.000 2.233 518 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 518 V C 2.523 178.661 176.094 0.073 0.000 1.050 518 V CA 1.514 63.865 62.300 0.085 0.000 1.010 518 V CB -0.467 31.411 31.823 0.093 0.000 0.637 518 V HN 0.099 nan 8.190 nan 0.000 0.444 519 M N 0.926 120.588 119.600 0.103 0.000 2.337 519 M HA -0.105 4.375 4.480 -0.000 0.000 0.261 519 M C 1.771 178.162 176.300 0.152 0.000 1.067 519 M CA 1.789 57.161 55.300 0.120 0.000 1.074 519 M CB -1.000 31.689 32.600 0.148 0.000 1.395 519 M HN 0.386 nan 8.290 nan 0.000 0.431 520 G N -1.770 107.084 108.800 0.091 0.000 2.510 520 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.212 520 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.212 520 G C 1.426 176.361 174.900 0.057 0.000 1.151 520 G CA 0.125 45.267 45.100 0.071 0.000 0.817 520 G HN 0.476 nan 8.290 nan 0.000 0.534 521 E N 0.182 120.407 120.200 0.041 0.000 2.085 521 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 521 E C 2.390 178.988 176.600 -0.002 0.000 0.994 521 E CA 0.771 57.187 56.400 0.026 0.000 0.801 521 E CB -0.141 29.582 29.700 0.039 0.000 0.743 521 E HN 0.480 nan 8.360 nan 0.000 0.453 522 I N -0.140 120.409 120.570 -0.034 0.000 2.202 522 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 522 I C 1.934 177.887 176.117 -0.273 0.000 1.091 522 I CA 1.158 62.380 61.300 -0.130 0.000 1.368 522 I CB -0.286 37.594 38.000 -0.201 0.000 1.058 522 I HN 0.108 nan 8.210 nan 0.000 0.410 523 Y N 0.639 120.738 120.300 -0.336 0.000 2.224 523 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 523 Y C 2.427 178.092 175.900 -0.393 0.000 1.146 523 Y CA 1.325 59.047 58.100 -0.631 0.000 1.182 523 Y CB -0.279 37.815 38.460 -0.609 0.000 0.983 523 Y HN 0.095 nan 8.280 nan 0.000 0.524 524 I N -0.751 119.801 120.570 -0.029 0.000 2.163 524 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 524 I C 2.629 178.741 176.117 -0.009 0.000 1.081 524 I CA 1.132 62.438 61.300 0.010 0.000 1.353 524 I CB -0.742 37.269 38.000 0.018 0.000 1.054 524 I HN 0.193 nan 8.210 nan 0.000 0.407 525 A N 1.096 123.898 122.820 -0.031 0.000 1.917 525 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 525 A C 2.293 179.842 177.584 -0.058 0.000 1.182 525 A CA 1.680 53.703 52.037 -0.023 0.000 0.633 525 A CB -0.950 18.047 19.000 -0.005 0.000 0.819 525 A HN 0.404 nan 8.150 nan 0.000 0.448 526 L N -0.251 120.898 121.223 -0.122 0.000 2.056 526 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 526 L C 2.662 179.537 176.870 0.009 0.000 1.078 526 L CA 1.899 56.646 54.840 -0.155 0.000 0.749 526 L CB -0.516 41.389 42.059 -0.256 0.000 0.901 526 L HN 0.630 nan 8.230 nan 0.000 0.433 527 K N -0.246 120.265 120.400 0.185 0.000 2.152 527 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 527 K C 1.663 178.310 176.600 0.079 0.000 1.048 527 K CA 1.653 58.129 56.287 0.316 0.000 0.933 527 K CB -0.306 32.433 32.500 0.399 0.000 0.721 527 K HN 0.290 nan 8.250 nan 0.000 0.447 528 N N 1.505 120.219 118.700 0.024 0.000 2.109 528 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 528 N C 1.546 177.025 175.510 -0.051 0.000 1.034 528 N CA 1.104 54.152 53.050 -0.003 0.000 0.846 528 N CB -0.286 38.205 38.487 0.006 0.000 1.010 528 N HN 0.198 nan 8.380 nan 0.000 0.425 529 L N 1.371 122.524 121.223 -0.116 0.000 2.869 529 L HA 0.049 4.389 4.340 -0.000 0.000 0.259 529 L C 1.006 177.636 176.870 -0.401 0.000 1.162 529 L CA 0.099 54.821 54.840 -0.196 0.000 0.975 529 L CB -1.264 40.636 42.059 -0.265 0.000 1.217 529 L HN 0.271 nan 8.230 nan 0.000 0.418 530 G N 0.168 108.820 108.800 -0.248 0.000 2.233 530 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.270 530 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.270 530 G C 0.423 175.070 174.900 -0.421 0.000 1.011 530 G CA 0.293 45.246 45.100 -0.245 0.000 0.762 530 G HN 0.610 nan 8.290 nan 0.000 0.511 531 A N -0.116 122.400 122.820 -0.508 0.000 2.354 531 A HA 0.680 5.000 4.320 -0.000 0.000 0.269 531 A C 0.430 178.002 177.584 -0.019 0.000 1.109 531 A CA 0.312 52.103 52.037 -0.409 0.000 0.800 531 A CB 0.431 19.175 19.000 -0.426 0.000 1.045 531 A HN 0.982 nan 8.150 nan 0.000 0.489 532 E N 1.194 121.384 120.200 -0.016 0.000 2.199 532 E HA 0.629 4.979 4.350 -0.000 0.000 0.269 532 E C -0.881 175.758 176.600 0.064 0.000 0.899 532 E CA -0.782 55.511 56.400 -0.178 0.000 0.772 532 E CB 1.135 30.731 29.700 -0.173 0.000 1.155 532 E HN 0.769 nan 8.360 nan 0.000 0.408 533 W N 1.792 123.101 121.300 0.015 0.000 3.349 533 W HA 0.858 5.518 4.660 -0.000 0.000 0.325 533 W C -1.372 175.177 176.519 0.049 0.000 1.198 533 W CA -1.342 56.028 57.345 0.041 0.000 0.985 533 W CB 0.533 30.038 29.460 0.074 0.000 1.556 533 W HN 0.576 nan 8.180 nan 0.000 0.610 534 A N 0.927 123.960 122.820 0.354 0.000 2.350 534 A HA 0.596 4.916 4.320 -0.000 0.000 0.324 534 A C -0.699 177.050 177.584 0.276 0.000 1.118 534 A CA -1.166 50.991 52.037 0.199 0.000 0.783 534 A CB 0.901 19.979 19.000 0.130 0.000 1.236 534 A HN 0.558 nan 8.150 nan 0.000 0.457 535 K N 2.433 122.928 120.400 0.158 0.000 2.416 535 K HA 0.251 4.571 4.320 -0.000 0.000 0.283 535 K C -1.836 174.816 176.600 0.088 0.000 1.037 535 K CA -0.764 55.599 56.287 0.127 0.000 0.995 535 K CB 0.159 32.688 32.500 0.049 0.000 0.938 535 K HN 0.518 nan 8.250 nan 0.000 0.475 536 P HA 0.089 nan 4.420 nan 0.000 0.339 536 P C -0.408 176.886 177.300 -0.011 0.000 1.413 536 P CA -0.477 62.639 63.100 0.025 0.000 0.833 536 P CB 0.355 32.051 31.700 -0.008 0.000 2.004 542 W N 3.919 125.165 121.300 -0.091 0.000 3.310 542 W HA 0.438 5.098 4.660 -0.000 0.000 0.395 542 W C 0.304 176.734 176.519 -0.149 0.000 1.059 542 W CA -0.155 57.114 57.345 -0.126 0.000 1.845 542 W CB -0.045 29.294 29.460 -0.202 0.000 0.908 542 W HN 0.430 nan 8.180 nan 0.000 0.798 543 T N 1.130 115.714 114.554 0.051 0.000 2.893 543 T HA 0.605 4.955 4.350 -0.000 0.000 0.293 543 T C -0.566 174.139 174.700 0.009 0.000 1.027 543 T CA -0.590 61.516 62.100 0.010 0.000 0.988 543 T CB 1.920 70.798 68.868 0.016 0.000 1.043 543 T HN -0.233 nan 8.240 nan 0.000 0.461 544 I N 2.435 122.982 120.570 -0.037 0.000 2.447 544 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 544 I C -0.497 175.631 176.117 0.018 0.000 1.023 544 I CA -1.013 60.256 61.300 -0.051 0.000 1.083 544 I CB 1.894 39.718 38.000 -0.293 0.000 1.245 544 I HN 0.241 nan 8.210 nan 0.000 0.434 545 K N 6.920 127.373 120.400 0.088 0.000 2.360 545 K HA 0.429 4.749 4.320 -0.000 0.000 0.235 545 K C -0.788 175.905 176.600 0.154 0.000 1.077 545 K CA -0.321 56.024 56.287 0.096 0.000 1.035 545 K CB 0.234 32.784 32.500 0.083 0.000 1.623 545 K HN 0.467 nan 8.250 nan 0.000 0.462 546 L N -1.469 119.848 121.223 0.157 0.000 2.358 546 L HA 0.701 5.041 4.340 -0.000 0.000 0.268 546 L C 0.278 177.254 176.870 0.177 0.000 1.032 546 L CA -0.784 54.189 54.840 0.220 0.000 0.805 546 L CB 1.252 43.456 42.059 0.241 0.000 1.253 546 L HN 0.273 nan 8.230 nan 0.000 0.452 547 R N -0.272 120.343 120.500 0.191 0.000 3.151 547 R HA 0.640 4.980 4.340 -0.000 0.000 0.231 547 R C -2.030 174.462 176.300 0.321 0.000 1.511 547 R CA -0.610 55.599 56.100 0.182 0.000 1.047 547 R CB 1.281 31.653 30.300 0.120 0.000 1.565 547 R HN 0.758 nan 8.270 nan 0.000 0.513 548 W N 1.700 123.033 121.300 0.055 0.000 4.122 548 W HA 0.129 4.789 4.660 -0.000 0.000 0.260 548 W C -1.730 174.838 176.519 0.081 0.000 1.260 548 W CA -0.764 56.619 57.345 0.064 0.000 1.242 548 W CB 0.245 29.735 29.460 0.051 0.000 1.181 548 W HN 0.679 nan 8.180 nan 0.000 0.565 565 L N 1.315 122.803 121.223 0.441 0.000 2.388 565 L HA 0.594 4.934 4.340 -0.000 0.000 0.264 565 L C -0.216 176.887 176.870 0.390 0.000 0.998 565 L CA -0.426 54.651 54.840 0.395 0.000 0.817 565 L CB 2.334 44.545 42.059 0.253 0.000 1.338 565 L HN 0.358 nan 8.230 nan 0.000 0.414 566 M N 1.622 121.259 119.600 0.062 0.000 2.598 566 M HA 0.555 5.035 4.480 -0.000 0.000 0.317 566 M C -1.304 174.908 176.300 -0.147 0.000 1.201 566 M CA -0.532 54.532 55.300 -0.393 0.000 0.971 566 M CB 1.539 33.760 32.600 -0.631 0.000 1.657 566 M HN 0.474 nan 8.290 nan 0.000 0.470 567 K N 3.771 123.992 120.400 -0.299 0.000 2.397 567 K HA 0.668 4.988 4.320 -0.000 0.000 0.253 567 K C -1.422 175.063 176.600 -0.192 0.000 0.932 567 K CA -0.401 55.778 56.287 -0.180 0.000 0.795 567 K CB 2.462 34.835 32.500 -0.212 0.000 1.159 567 K HN 0.663 nan 8.250 nan 0.000 0.424 568 M N 1.373 120.983 119.600 0.016 0.000 2.658 568 M HA 0.524 5.004 4.480 -0.000 0.000 0.295 568 M C -1.153 175.203 176.300 0.093 0.000 1.248 568 M CA -1.237 54.128 55.300 0.108 0.000 0.843 568 M CB 2.633 35.430 32.600 0.327 0.000 1.749 568 M HN 0.194 nan 8.290 nan 0.000 0.464 569 V N 2.855 122.833 119.914 0.107 0.000 2.498 569 V HA 0.431 4.551 4.120 -0.000 0.000 0.283 569 V C -0.505 175.624 176.094 0.058 0.000 1.015 569 V CA -0.512 61.827 62.300 0.065 0.000 0.867 569 V CB 1.202 33.045 31.823 0.033 0.000 1.025 569 V HN 0.653 nan 8.190 nan 0.000 0.441 570 I N 3.439 124.001 120.570 -0.014 0.000 2.713 570 I HA 0.550 4.720 4.170 -0.000 0.000 0.300 570 I C 0.091 176.134 176.117 -0.124 0.000 1.009 570 I CA -0.326 60.867 61.300 -0.178 0.000 1.305 570 I CB 1.038 38.837 38.000 -0.336 0.000 1.430 570 I HN 0.524 nan 8.210 nan 0.000 0.546 571 Q N 3.275 123.001 119.800 -0.123 0.000 2.391 571 Q HA 0.493 4.833 4.340 -0.000 0.000 0.279 571 Q C -1.712 174.228 176.000 -0.100 0.000 1.028 571 Q CA -0.892 54.857 55.803 -0.089 0.000 0.836 571 Q CB 3.243 31.971 28.738 -0.018 0.000 1.414 571 Q HN 0.397 nan 8.270 nan 0.000 0.397 572 L N 1.501 122.565 121.223 -0.264 0.000 2.331 572 L HA 0.719 5.059 4.340 -0.000 0.000 0.275 572 L C -1.725 174.786 176.870 -0.597 0.000 1.022 572 L CA -0.039 54.678 54.840 -0.205 0.000 0.812 572 L CB 1.071 43.082 42.059 -0.079 0.000 1.257 572 L HN 0.587 nan 8.230 nan 0.000 0.435 573 F N 1.072 120.971 119.950 -0.086 0.000 2.643 573 F HA 0.531 5.058 4.527 -0.000 0.000 0.314 573 F C -0.061 175.749 175.800 0.016 0.000 1.096 573 F CA -0.786 57.165 58.000 -0.081 0.000 0.953 573 F CB 1.543 40.531 39.000 -0.020 0.000 1.345 573 F HN 0.459 nan 8.300 nan 0.000 0.468 579 N N 0.077 118.359 118.700 -0.697 0.000 2.370 579 N HA 0.513 5.253 4.740 -0.000 0.000 0.303 579 N C -1.396 173.593 175.510 -0.869 0.000 1.103 579 N CA 0.005 52.711 53.050 -0.574 0.000 0.848 579 N CB 1.218 39.562 38.487 -0.239 0.000 1.235 579 N HN 0.354 nan 8.380 nan 0.000 0.496 580 Y N 0.116 120.418 120.300 0.003 0.000 2.512 580 Y HA 0.537 5.087 4.550 -0.000 0.000 0.348 580 Y C -0.279 175.658 175.900 0.061 0.000 0.990 580 Y CA -0.952 57.154 58.100 0.010 0.000 1.033 580 Y CB 2.278 40.721 38.460 -0.029 0.000 1.259 580 Y HN 0.249 nan 8.280 nan 0.000 0.461 581 L N 2.803 124.180 121.223 0.255 0.000 2.362 581 L HA 0.897 5.237 4.340 -0.000 0.000 0.271 581 L C -1.674 175.358 176.870 0.269 0.000 1.002 581 L CA -0.936 54.043 54.840 0.232 0.000 0.818 581 L CB 1.612 43.787 42.059 0.194 0.000 1.298 581 L HN 0.512 nan 8.230 nan 0.000 0.420 582 V N 2.901 122.927 119.914 0.187 0.000 2.444 582 V HA 0.451 4.571 4.120 -0.000 0.000 0.294 582 V C -0.963 175.114 176.094 -0.029 0.000 1.022 582 V CA -0.548 61.791 62.300 0.065 0.000 0.850 582 V CB 1.535 33.312 31.823 -0.076 0.000 0.992 582 V HN 0.775 nan 8.190 nan 0.000 0.426 583 D N 2.829 123.223 120.400 -0.009 0.000 2.342 583 D HA 0.713 5.353 4.640 -0.000 0.000 0.243 583 D C -1.255 174.938 176.300 -0.178 0.000 1.019 583 D CA -0.344 53.644 54.000 -0.021 0.000 0.864 583 D CB 1.629 42.509 40.800 0.133 0.000 1.315 583 D HN 0.282 nan 8.370 nan 0.000 0.468 584 F N 1.629 121.633 119.950 0.090 0.000 2.469 584 F HA 0.436 4.963 4.527 0.000 0.000 0.332 584 F C 0.402 176.324 175.800 0.202 0.000 1.103 584 F CA -0.966 57.134 58.000 0.166 0.000 0.979 584 F CB 1.431 40.547 39.000 0.193 0.000 1.137 584 F HN 0.042 nan 8.300 nan 0.000 0.463 585 K N 4.155 124.741 120.400 0.310 0.000 2.450 585 K HA 0.313 4.633 4.320 -0.000 0.000 0.257 585 K C -1.194 175.391 176.600 -0.025 0.000 0.953 585 K CA -0.684 55.671 56.287 0.113 0.000 0.844 585 K CB 1.033 33.573 32.500 0.067 0.000 1.103 585 K HN 0.583 nan 8.250 nan 0.000 0.429 586 F N 3.689 123.273 119.950 -0.610 0.000 2.572 586 F HA 0.036 4.563 4.527 0.000 0.000 0.370 586 F C 0.425 176.009 175.800 -0.361 0.000 1.103 586 F CA 0.486 58.016 58.000 -0.782 0.000 1.286 586 F CB 0.680 38.797 39.000 -1.471 0.000 1.105 586 F HN 0.579 nan 8.300 nan 0.000 0.583 587 D N 4.642 124.448 120.400 -0.990 0.000 2.891 587 D HA 0.328 4.968 4.640 -0.000 0.000 0.332 587 D C 0.442 176.238 176.300 -0.840 0.000 1.369 587 D CA 0.902 54.483 54.000 -0.699 0.000 0.827 587 D CB -0.156 40.445 40.800 -0.331 0.000 1.141 587 D HN 0.986 nan 8.370 nan 0.000 0.464 588 G N 0.121 108.018 108.800 -1.506 0.000 2.693 588 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.226 588 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.226 588 G C -0.650 173.901 174.900 -0.581 0.000 1.354 588 G CA -0.278 44.360 45.100 -0.770 0.000 0.873 588 G HN 0.188 nan 8.290 nan 0.000 0.562 589 W N -0.437 120.810 121.300 -0.089 0.000 2.820 589 W HA 0.750 5.410 4.660 -0.000 0.000 0.350 589 W C 0.308 176.828 176.519 0.001 0.000 1.116 589 W CA -0.472 56.884 57.345 0.018 0.000 1.146 589 W CB 1.774 31.297 29.460 0.105 0.000 1.433 589 W HN 0.596 nan 8.180 nan 0.000 0.561 590 E N 1.408 121.781 120.200 0.288 0.000 2.956 590 E HA 0.106 4.455 4.350 -0.000 0.000 0.353 590 E C -0.353 176.351 176.600 0.173 0.000 1.131 590 E CA -0.209 56.292 56.400 0.169 0.000 0.851 590 E CB 0.770 30.526 29.700 0.094 0.000 1.500 590 E HN 0.434 nan 8.360 nan 0.000 0.384 607 M N 1.762 121.107 119.600 -0.424 0.000 2.632 607 M HA 0.023 4.503 4.480 -0.000 0.000 0.256 607 M C 0.945 177.225 176.300 -0.034 0.000 1.080 607 M CA 1.454 56.424 55.300 -0.549 0.000 1.084 607 M CB 0.153 32.609 32.600 -0.241 0.000 1.439 607 M HN 0.424 nan 8.290 nan 0.000 0.509 608 S N -0.948 114.790 115.700 0.063 0.000 2.423 608 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 608 S C 1.739 176.384 174.600 0.074 0.000 1.014 608 S CA 1.648 59.984 58.200 0.226 0.000 0.965 608 S CB -0.409 62.886 63.200 0.157 0.000 0.785 608 S HN 0.577 nan 8.310 nan 0.000 0.495 609 T N 1.711 116.315 114.554 0.082 0.000 2.852 609 T HA 0.136 4.486 4.350 -0.000 0.000 0.256 609 T C 1.342 176.229 174.700 0.312 0.000 1.038 609 T CA 0.618 62.815 62.100 0.161 0.000 1.141 609 T CB -0.493 68.509 68.868 0.223 0.000 0.869 609 T HN 0.457 nan 8.240 nan 0.000 0.439 610 F N 2.426 122.418 119.950 0.070 0.000 2.411 610 F HA -0.100 4.427 4.527 0.000 0.000 0.299 610 F C 1.588 177.443 175.800 0.092 0.000 1.077 610 F CA 0.278 58.315 58.000 0.061 0.000 1.439 610 F CB -0.305 38.713 39.000 0.030 0.000 1.085 610 F HN 0.206 nan 8.300 nan 0.000 0.564 611 S N -1.262 114.621 115.700 0.305 0.000 2.835 611 S HA 0.534 5.003 4.470 -0.000 0.000 0.248 611 S C 0.861 175.419 174.600 -0.068 0.000 1.070 611 S CA -0.079 58.271 58.200 0.250 0.000 1.090 611 S CB 0.570 64.184 63.200 0.690 0.000 0.978 611 S HN 0.153 nan 8.310 nan 0.000 0.510 612 A N 1.042 123.825 122.820 -0.062 0.000 1.898 612 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 612 A C 1.608 179.008 177.584 -0.307 0.000 1.181 612 A CA 1.177 53.065 52.037 -0.249 0.000 0.620 612 A CB -0.817 18.006 19.000 -0.295 0.000 0.819 612 A HN 0.598 nan 8.150 nan 0.000 0.442 613 Y N -0.416 119.891 120.300 0.012 0.000 2.365 613 Y HA 0.025 4.575 4.550 0.000 0.000 0.293 613 Y C -0.408 175.506 175.900 0.024 0.000 1.119 613 Y CA 1.061 59.165 58.100 0.007 0.000 1.203 613 Y CB -1.143 37.314 38.460 -0.005 0.000 1.026 613 Y HN 0.303 nan 8.280 nan 0.000 0.549 614 P HA -0.167 nan 4.420 nan 0.000 0.221 614 P C 1.397 178.711 177.300 0.024 0.000 1.150 614 P CA 1.265 64.470 63.100 0.176 0.000 0.800 614 P CB -0.142 31.756 31.700 0.330 0.000 0.787 615 F N 0.409 120.227 119.950 -0.219 0.000 2.084 615 F HA -0.098 4.429 4.527 -0.000 0.000 0.296 615 F C 1.838 177.500 175.800 -0.231 0.000 1.111 615 F CA 1.395 59.210 58.000 -0.309 0.000 1.224 615 F CB -1.054 37.632 39.000 -0.523 0.000 0.991 615 F HN -0.285 nan 8.300 nan 0.000 0.471 616 L N -0.249 120.730 121.223 -0.407 0.000 2.187 616 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 616 L C 2.679 179.380 176.870 -0.281 0.000 1.100 616 L CA 1.725 56.300 54.840 -0.442 0.000 0.765 616 L CB -1.083 40.837 42.059 -0.232 0.000 0.904 616 L HN 0.395 nan 8.230 nan 0.000 0.437 617 H N 0.356 119.264 119.070 -0.270 0.000 2.299 617 H HA -0.131 4.425 4.556 -0.000 0.000 0.302 617 H C 2.387 177.530 175.328 -0.309 0.000 1.078 617 H CA 1.319 57.240 56.048 -0.210 0.000 1.323 617 H CB 0.248 29.934 29.762 -0.127 0.000 1.381 617 H HN 0.236 nan 8.280 nan 0.000 0.498 618 L N 0.542 121.421 121.223 -0.574 0.000 2.017 618 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 618 L C 3.056 179.581 176.870 -0.575 0.000 1.073 618 L CA 1.788 56.123 54.840 -0.842 0.000 0.745 618 L CB -0.835 40.517 42.059 -1.179 0.000 0.894 618 L HN 0.483 nan 8.230 nan 0.000 0.432 619 T N -4.104 110.073 114.554 -0.627 0.000 2.929 619 T HA -0.158 4.192 4.350 -0.000 0.000 0.271 619 T C 1.691 176.126 174.700 -0.442 0.000 1.085 619 T CA 1.753 63.468 62.100 -0.642 0.000 1.125 619 T CB -0.405 67.859 68.868 -1.006 0.000 0.874 619 T HN 0.216 nan 8.240 nan 0.000 0.494 620 T N 1.386 115.744 114.554 -0.326 0.000 2.809 620 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 620 T C 1.965 176.604 174.700 -0.101 0.000 1.039 620 T CA 0.992 62.992 62.100 -0.168 0.000 1.141 620 T CB -0.156 68.676 68.868 -0.060 0.000 0.869 620 T HN 0.465 nan 8.240 nan 0.000 0.437 621 K N 0.597 120.925 120.400 -0.120 0.000 2.147 621 K HA -0.001 4.319 4.320 -0.000 0.000 0.205 621 K C 2.102 178.735 176.600 0.055 0.000 1.049 621 K CA 0.787 57.059 56.287 -0.024 0.000 0.936 621 K CB -0.268 32.203 32.500 -0.049 0.000 0.722 621 K HN 0.135 nan 8.250 nan 0.000 0.446 622 L N 1.202 122.459 121.223 0.057 0.000 2.217 622 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 622 L C 1.737 178.629 176.870 0.037 0.000 1.107 622 L CA 1.372 56.276 54.840 0.107 0.000 0.783 622 L CB -0.062 42.083 42.059 0.144 0.000 0.919 622 L HN 0.120 nan 8.230 nan 0.000 0.442 623 I N -1.715 118.835 120.570 -0.034 0.000 2.333 623 I HA -0.252 3.918 4.170 -0.000 0.000 0.246 623 I C 2.309 178.433 176.117 0.012 0.000 1.106 623 I CA 0.897 62.188 61.300 -0.016 0.000 1.411 623 I CB -0.110 37.849 38.000 -0.068 0.000 1.082 623 I HN 0.271 nan 8.210 nan 0.000 0.420 624 M N 0.840 120.445 119.600 0.009 0.000 2.073 624 M HA -0.275 4.205 4.480 -0.000 0.000 0.258 624 M C 2.167 178.485 176.300 0.031 0.000 1.070 624 M CA 1.987 57.299 55.300 0.021 0.000 1.103 624 M CB -0.335 32.281 32.600 0.027 0.000 1.321 624 M HN 0.080 nan 8.290 nan 0.000 0.405 625 E N -0.056 120.168 120.200 0.040 0.000 2.058 625 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 625 E C 1.789 178.411 176.600 0.037 0.000 0.997 625 E CA 1.706 58.130 56.400 0.040 0.000 0.801 625 E CB -0.511 29.216 29.700 0.045 0.000 0.746 625 E HN 0.563 nan 8.360 nan 0.000 0.450 626 L N 0.014 121.263 121.223 0.043 0.000 1.989 626 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 626 L C 2.593 179.487 176.870 0.040 0.000 1.071 626 L CA 1.270 56.138 54.840 0.046 0.000 0.749 626 L CB -0.892 41.205 42.059 0.063 0.000 0.890 626 L HN 0.281 nan 8.230 nan 0.000 0.431 627 A N 0.462 123.304 122.820 0.037 0.000 1.870 627 A HA -0.285 4.034 4.320 -0.000 0.000 0.219 627 A C 2.361 179.961 177.584 0.027 0.000 1.224 627 A CA 3.152 55.207 52.037 0.030 0.000 0.650 627 A CB -1.358 17.656 19.000 0.024 0.000 0.836 627 A HN 0.363 nan 8.150 nan 0.000 0.454 628 V N -1.224 118.706 119.914 0.026 0.000 2.287 628 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 628 V C 1.883 177.991 176.094 0.024 0.000 1.053 628 V CA 2.808 65.122 62.300 0.023 0.000 1.027 628 V CB -1.526 30.311 31.823 0.023 0.000 0.646 628 V HN 0.513 nan 8.190 nan 0.000 0.447 629 N N 1.694 120.409 118.700 0.026 0.000 2.223 629 N HA -0.058 4.682 4.740 -0.000 0.000 0.185 629 N C 1.143 176.669 175.510 0.027 0.000 1.016 629 N CA 1.313 54.379 53.050 0.025 0.000 0.863 629 N CB -0.368 38.135 38.487 0.027 0.000 0.983 629 N HN 0.923 nan 8.380 nan 0.000 0.429 630 S N 0.000 115.719 115.700 0.031 0.000 2.498 630 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 630 S CA 0.000 58.220 58.200 0.034 0.000 1.107 630 S CB 0.000 63.226 63.200 0.043 0.000 0.593 630 S HN 0.000 nan 8.310 nan 0.000 0.517