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 2g9f_1_A DATA FIRST_RESID 472 DATA SEQUENCE ERKEILFIPS ENEKISKQFH LRYDIVRDRY IRVSDNNTNI SGWENGVWKM DATA SEQUENCE ESIFRKVEKD WNMVYLARKE GSSFAYISWK FECGSAGLKV DTVSIRTSSQ DATA SEQUENCE SFESGSVRWK LRSETAQVNL LGDKNLRSYN DFSGATEVTL EAELSRGDGD DATA SEQUENCE VAWQHTQLFR QSLNDSGENG LEIIITFNDL 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 472 E HA 0.000 nan 4.350 nan 0.000 0.291 472 E C 0.000 176.548 176.600 -0.087 0.000 1.382 472 E CA 0.000 56.357 56.400 -0.072 0.000 0.976 472 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 473 R N 2.221 122.658 120.500 -0.104 0.000 2.694 473 R HA 0.283 4.605 4.340 -0.029 0.000 0.268 473 R C 0.126 176.346 176.300 -0.134 0.000 1.061 473 R CA -0.277 55.752 56.100 -0.118 0.000 1.133 473 R CB 0.573 30.791 30.300 -0.138 0.000 1.020 473 R HN 0.230 nan 8.270 nan 0.000 0.475 474 K N 2.079 122.404 120.400 -0.125 0.000 2.276 474 K HA 0.038 4.340 4.320 -0.029 0.000 0.283 474 K C -0.881 175.625 176.600 -0.156 0.000 1.044 474 K CA -0.244 55.967 56.287 -0.126 0.000 0.944 474 K CB 0.848 33.292 32.500 -0.094 0.000 1.012 474 K HN 0.639 nan 8.250 nan 0.000 0.472 475 E N 3.853 123.928 120.200 -0.207 0.000 2.259 475 E HA 0.133 4.465 4.350 -0.029 0.000 0.281 475 E C -0.655 175.930 176.600 -0.024 0.000 1.037 475 E CA -0.230 56.005 56.400 -0.274 0.000 0.854 475 E CB 0.860 30.113 29.700 -0.745 0.000 1.051 475 E HN 0.457 nan 8.360 nan 0.000 0.409 476 I N 3.830 124.436 120.570 0.061 0.000 2.353 476 I HA 0.205 4.358 4.170 -0.029 0.000 0.293 476 I C -0.758 175.445 176.117 0.144 0.000 0.992 476 I CA -0.621 60.688 61.300 0.015 0.000 1.268 476 I CB 0.775 38.693 38.000 -0.137 0.000 1.387 476 I HN 0.308 nan 8.210 nan 0.000 0.478 477 L N 7.641 128.839 121.223 -0.042 0.000 2.381 477 L HA 0.580 4.902 4.340 -0.029 0.000 0.274 477 L C -1.309 175.389 176.870 -0.288 0.000 0.988 477 L CA -0.113 54.676 54.840 -0.085 0.000 0.824 477 L CB 1.113 43.128 42.059 -0.074 0.000 1.263 477 L HN 0.243 nan 8.230 nan 0.000 0.410 478 F N 5.528 125.411 119.950 -0.112 0.000 2.396 478 F HA 0.589 5.102 4.527 -0.022 0.000 0.343 478 F C 0.307 175.728 175.800 -0.632 0.000 1.104 478 F CA -0.021 57.871 58.000 -0.180 0.000 1.161 478 F CB 1.040 40.058 39.000 0.030 0.000 1.146 478 F HN 0.272 nan 8.300 nan 0.000 0.522 479 I N 3.402 123.763 120.570 -0.349 0.000 2.730 479 I HA 0.337 4.490 4.170 -0.029 0.000 0.298 479 I C -2.435 173.529 176.117 -0.255 0.000 1.089 479 I CA -2.522 58.447 61.300 -0.551 0.000 1.041 479 I CB 2.420 40.235 38.000 -0.308 0.000 1.235 479 I HN 0.300 nan 8.210 nan 0.000 0.423 480 P HA -0.002 nan 4.420 nan 0.000 0.260 480 P C -0.402 176.916 177.300 0.029 0.000 1.185 480 P CA 0.089 63.191 63.100 0.003 0.000 0.763 480 P CB 0.253 31.848 31.700 -0.176 0.000 0.776 481 S N 2.738 118.516 115.700 0.131 0.000 2.661 481 S HA 0.179 4.631 4.470 -0.029 0.000 0.265 481 S C 1.243 175.887 174.600 0.073 0.000 1.225 481 S CA -0.416 57.844 58.200 0.100 0.000 0.986 481 S CB 0.692 63.978 63.200 0.143 0.000 1.008 481 S HN 0.301 nan 8.310 nan 0.000 0.565 482 E N 1.520 121.754 120.200 0.057 0.000 2.031 482 E HA -0.138 4.195 4.350 -0.029 0.000 0.193 482 E C 1.909 178.545 176.600 0.061 0.000 0.994 482 E CA 1.254 57.681 56.400 0.045 0.000 0.800 482 E CB -0.918 28.804 29.700 0.036 0.000 0.752 482 E HN 0.655 nan 8.360 nan 0.000 0.447 483 N N 1.264 120.008 118.700 0.074 0.000 2.060 483 N HA -0.201 4.522 4.740 -0.029 0.000 0.195 483 N C 1.742 177.316 175.510 0.106 0.000 1.028 483 N CA 1.383 54.482 53.050 0.082 0.000 0.861 483 N CB -0.324 38.214 38.487 0.085 0.000 1.029 483 N HN 0.414 nan 8.380 nan 0.000 0.428 484 E N 0.686 120.971 120.200 0.142 0.000 2.107 484 E HA -0.042 4.291 4.350 -0.029 0.000 0.191 484 E C 1.834 178.529 176.600 0.159 0.000 0.982 484 E CA 0.669 57.189 56.400 0.200 0.000 0.809 484 E CB 0.015 29.899 29.700 0.306 0.000 0.756 484 E HN 0.369 nan 8.360 nan 0.000 0.459 485 K N 0.492 120.942 120.400 0.083 0.000 2.152 485 K HA -0.133 4.170 4.320 -0.029 0.000 0.206 485 K C 2.029 178.669 176.600 0.067 0.000 1.048 485 K CA 1.015 57.326 56.287 0.039 0.000 0.933 485 K CB -0.049 32.456 32.500 0.007 0.000 0.721 485 K HN 0.149 nan 8.250 nan 0.000 0.447 486 I N 0.560 121.174 120.570 0.072 0.000 2.235 486 I HA -0.225 3.928 4.170 -0.029 0.000 0.241 486 I C 2.421 178.587 176.117 0.082 0.000 1.085 486 I CA 1.205 62.544 61.300 0.066 0.000 1.378 486 I CB -0.235 37.798 38.000 0.054 0.000 1.076 486 I HN 0.132 nan 8.210 nan 0.000 0.415 487 S N 0.227 115.986 115.700 0.099 0.000 2.522 487 S HA -0.057 4.396 4.470 -0.029 0.000 0.227 487 S C 0.987 175.670 174.600 0.138 0.000 0.986 487 S CA 0.055 58.316 58.200 0.102 0.000 0.929 487 S CB -0.304 62.955 63.200 0.099 0.000 0.769 487 S HN 0.339 nan 8.310 nan 0.000 0.529 488 K N 0.537 121.055 120.400 0.197 0.000 3.077 488 K HA -0.231 4.071 4.320 -0.029 0.000 0.264 488 K C -0.218 176.609 176.600 0.379 0.000 1.008 488 K CA 0.998 57.483 56.287 0.330 0.000 0.740 488 K CB -1.810 30.833 32.500 0.238 0.000 1.273 488 K HN 0.848 nan 8.250 nan 0.000 0.477 489 Q N 0.393 120.406 119.800 0.357 0.000 2.268 489 Q HA 0.461 4.784 4.340 -0.029 0.000 0.266 489 Q C -1.592 174.620 176.000 0.354 0.000 1.006 489 Q CA -0.882 55.049 55.803 0.214 0.000 0.824 489 Q CB 1.259 30.037 28.738 0.067 0.000 1.306 489 Q HN 0.191 nan 8.270 nan 0.000 0.424 490 F N 3.656 123.694 119.950 0.145 0.000 2.421 490 F HA 0.535 5.045 4.527 -0.030 0.000 0.337 490 F C -1.374 174.414 175.800 -0.020 0.000 1.105 490 F CA -0.346 57.701 58.000 0.079 0.000 1.049 490 F CB 1.225 40.183 39.000 -0.070 0.000 1.139 490 F HN 0.728 nan 8.300 nan 0.000 0.479 491 H N 6.712 125.265 119.070 -0.861 0.000 3.181 491 H HA 0.514 5.053 4.556 -0.029 0.000 0.331 491 H C -2.136 172.708 175.328 -0.806 0.000 0.988 491 H CA -0.994 54.639 56.048 -0.691 0.000 1.449 491 H CB 1.455 31.023 29.762 -0.324 0.000 1.749 491 H HN 0.763 nan 8.280 nan 0.000 0.501 492 L N 5.094 126.004 121.223 -0.521 0.000 2.365 492 L HA 0.574 4.897 4.340 -0.029 0.000 0.273 492 L C -1.073 175.727 176.870 -0.116 0.000 1.000 492 L CA -0.370 54.238 54.840 -0.387 0.000 0.819 492 L CB 1.625 43.402 42.059 -0.470 0.000 1.284 492 L HN 0.638 nan 8.230 nan 0.000 0.418 493 R N 3.167 123.620 120.500 -0.077 0.000 2.803 493 R HA 0.505 4.827 4.340 -0.029 0.000 0.276 493 R C -1.859 174.459 176.300 0.031 0.000 0.978 493 R CA -0.830 55.236 56.100 -0.056 0.000 0.939 493 R CB 2.219 32.444 30.300 -0.126 0.000 1.179 493 R HN 0.584 nan 8.270 nan 0.000 0.472 494 Y N 1.205 121.367 120.300 -0.231 0.000 2.361 494 Y HA 0.274 4.807 4.550 -0.028 0.000 0.337 494 Y C -1.339 174.325 175.900 -0.393 0.000 0.965 494 Y CA -1.202 56.643 58.100 -0.425 0.000 1.091 494 Y CB 1.622 39.687 38.460 -0.658 0.000 1.182 494 Y HN 0.495 nan 8.280 nan 0.000 0.450 495 D N 5.942 125.667 120.400 -1.126 0.000 2.414 495 D HA 0.110 4.733 4.640 -0.029 0.000 0.232 495 D C 0.438 176.082 176.300 -1.094 0.000 1.070 495 D CA -0.253 53.259 54.000 -0.814 0.000 0.839 495 D CB 1.286 41.826 40.800 -0.434 0.000 1.079 495 D HN 0.769 nan 8.370 nan 0.000 0.521 496 I N 4.072 124.174 120.570 -0.779 0.000 2.394 496 I HA -0.176 3.976 4.170 -0.029 0.000 0.251 496 I C 1.546 177.571 176.117 -0.153 0.000 1.136 496 I CA 1.057 62.144 61.300 -0.356 0.000 1.425 496 I CB 0.376 38.410 38.000 0.057 0.000 1.079 496 I HN 0.344 nan 8.210 nan 0.000 0.425 497 V N 0.778 120.601 119.914 -0.152 0.000 2.283 497 V HA -0.179 3.923 4.120 -0.029 0.000 0.243 497 V C 2.469 178.525 176.094 -0.063 0.000 1.039 497 V CA 1.901 64.159 62.300 -0.069 0.000 1.016 497 V CB -0.806 30.985 31.823 -0.053 0.000 0.650 497 V HN 0.344 nan 8.190 nan 0.000 0.449 498 R N -0.044 120.392 120.500 -0.107 0.000 2.235 498 R HA -0.032 4.290 4.340 -0.029 0.000 0.213 498 R C 0.654 176.928 176.300 -0.043 0.000 1.059 498 R CA 0.715 56.773 56.100 -0.070 0.000 0.997 498 R CB -0.255 29.995 30.300 -0.083 0.000 0.884 498 R HN 0.532 nan 8.270 nan 0.000 0.462 499 D N 0.891 121.237 120.400 -0.089 0.000 2.746 499 D HA -0.170 4.453 4.640 -0.029 0.000 0.241 499 D C -0.954 175.419 176.300 0.122 0.000 1.140 499 D CA 0.966 55.009 54.000 0.070 0.000 0.707 499 D CB -0.558 40.370 40.800 0.214 0.000 1.034 499 D HN 0.549 nan 8.370 nan 0.000 0.423 500 R N -0.299 120.166 120.500 -0.059 0.000 2.680 500 R HA 0.567 4.889 4.340 -0.029 0.000 0.269 500 R C -1.140 175.150 176.300 -0.018 0.000 1.026 500 R CA -1.032 55.111 56.100 0.071 0.000 0.889 500 R CB 0.648 30.982 30.300 0.056 0.000 1.241 500 R HN -0.037 nan 8.270 nan 0.000 0.463 501 Y N 1.472 121.937 120.300 0.274 0.000 2.320 501 Y HA 0.512 5.044 4.550 -0.029 0.000 0.324 501 Y C 0.458 176.410 175.900 0.086 0.000 1.190 501 Y CA -0.798 57.429 58.100 0.212 0.000 1.215 501 Y CB 1.452 40.084 38.460 0.287 0.000 1.221 501 Y HN 0.308 nan 8.280 nan 0.000 0.486 502 I N 3.093 123.758 120.570 0.157 0.000 2.389 502 I HA 0.359 4.511 4.170 -0.029 0.000 0.288 502 I C -0.190 175.920 176.117 -0.011 0.000 0.999 502 I CA -0.826 60.501 61.300 0.046 0.000 1.129 502 I CB 1.654 39.622 38.000 -0.053 0.000 1.288 502 I HN 0.492 nan 8.210 nan 0.000 0.444 503 R N 5.424 125.932 120.500 0.012 0.000 2.408 503 R HA 0.286 4.609 4.340 -0.029 0.000 0.308 503 R C 0.579 176.816 176.300 -0.105 0.000 1.210 503 R CA -0.200 55.868 56.100 -0.052 0.000 1.115 503 R CB 0.674 31.026 30.300 0.086 0.000 1.127 503 R HN 0.633 nan 8.270 nan 0.000 0.523 504 V N 1.915 121.683 119.914 -0.243 0.000 2.407 504 V HA -0.243 3.859 4.120 -0.029 0.000 0.248 504 V C 1.994 178.006 176.094 -0.137 0.000 1.055 504 V CA 2.262 64.402 62.300 -0.265 0.000 1.049 504 V CB -0.190 31.276 31.823 -0.595 0.000 0.662 504 V HN 0.811 nan 8.190 nan 0.000 0.455 505 S N -0.882 114.756 115.700 -0.103 0.000 2.561 505 S HA -0.046 4.406 4.470 -0.029 0.000 0.225 505 S C 0.845 175.480 174.600 0.058 0.000 0.977 505 S CA 0.838 59.042 58.200 0.007 0.000 0.926 505 S CB -0.151 63.075 63.200 0.045 0.000 0.769 505 S HN 0.581 nan 8.310 nan 0.000 0.533 506 D N 1.449 121.879 120.400 0.050 0.000 2.886 506 D HA 0.332 4.955 4.640 -0.029 0.000 0.355 506 D C -0.645 175.685 176.300 0.051 0.000 1.274 506 D CA -0.504 53.544 54.000 0.080 0.000 0.836 506 D CB -1.196 39.685 40.800 0.134 0.000 1.109 506 D HN 0.256 nan 8.370 nan 0.000 0.488 507 N N 1.434 120.150 118.700 0.027 0.000 2.754 507 N HA -0.263 4.459 4.740 -0.029 0.000 0.248 507 N C -0.653 174.861 175.510 0.007 0.000 1.093 507 N CA 0.588 53.648 53.050 0.017 0.000 0.699 507 N CB -1.389 37.114 38.487 0.027 0.000 1.016 507 N HN 0.434 nan 8.380 nan 0.000 0.552 508 N N -2.296 116.396 118.700 -0.014 0.000 2.721 508 N HA -0.200 4.522 4.740 -0.029 0.000 0.249 508 N C -0.923 174.593 175.510 0.010 0.000 1.072 508 N CA 1.367 54.402 53.050 -0.025 0.000 0.710 508 N CB -0.901 37.564 38.487 -0.036 0.000 0.993 508 N HN 0.350 nan 8.380 nan 0.000 0.547 509 T N 0.892 115.468 114.554 0.037 0.000 2.908 509 T HA -0.072 4.260 4.350 -0.029 0.000 0.301 509 T C 0.596 175.350 174.700 0.090 0.000 1.019 509 T CA -0.107 62.034 62.100 0.068 0.000 1.152 509 T CB 0.287 69.210 68.868 0.092 0.000 0.966 509 T HN 0.274 nan 8.240 nan 0.000 0.540 510 N N 3.615 122.370 118.700 0.092 0.000 2.498 510 N HA 0.291 5.014 4.740 -0.029 0.000 0.287 510 N C -0.976 174.634 175.510 0.167 0.000 1.097 510 N CA -0.416 52.706 53.050 0.120 0.000 0.973 510 N CB 0.731 39.268 38.487 0.083 0.000 1.153 510 N HN 0.506 nan 8.380 nan 0.000 0.472 511 I N 1.855 122.575 120.570 0.250 0.000 2.439 511 I HA 0.110 4.262 4.170 -0.029 0.000 0.283 511 I C -0.124 176.188 176.117 0.325 0.000 1.023 511 I CA -0.656 60.815 61.300 0.285 0.000 1.100 511 I CB 1.811 40.026 38.000 0.357 0.000 1.238 511 I HN 0.363 nan 8.210 nan 0.000 0.445 512 S N 4.177 120.007 115.700 0.217 0.000 2.545 512 S HA 0.656 5.109 4.470 -0.029 0.000 0.275 512 S C 0.366 175.095 174.600 0.216 0.000 1.299 512 S CA -0.193 58.124 58.200 0.194 0.000 1.048 512 S CB 1.303 64.575 63.200 0.121 0.000 0.938 512 S HN 1.037 nan 8.310 nan 0.000 0.496 513 G N 3.384 112.334 108.800 0.251 0.000 3.322 513 G HA2 -0.134 3.808 3.960 -0.029 0.000 0.686 513 G HA3 -0.134 3.808 3.960 -0.029 0.000 0.686 513 G C 0.431 175.497 174.900 0.276 0.000 1.015 513 G CA -0.305 44.914 45.100 0.200 0.000 0.826 513 G HN 0.880 nan 8.290 nan 0.000 0.538 514 W N 2.535 123.985 121.300 0.250 0.000 2.325 514 W HA -0.177 4.472 4.660 -0.018 0.000 0.299 514 W C 1.679 178.363 176.519 0.275 0.000 1.215 514 W CA 1.964 59.358 57.345 0.082 0.000 1.244 514 W CB -0.808 28.580 29.460 -0.121 0.000 1.140 514 W HN 0.795 nan 8.180 nan 0.000 0.523 515 E N 0.775 120.477 120.200 -0.829 0.000 2.333 515 E HA -0.207 4.125 4.350 -0.029 0.000 0.198 515 E C 1.102 177.567 176.600 -0.224 0.000 1.007 515 E CA 0.997 56.928 56.400 -0.782 0.000 0.845 515 E CB -1.126 27.944 29.700 -1.051 0.000 0.766 515 E HN 0.350 nan 8.360 nan 0.000 0.507 516 N N 0.706 119.392 118.700 -0.024 0.000 2.383 516 N HA 0.044 4.766 4.740 -0.029 0.000 0.192 516 N C 1.069 176.602 175.510 0.038 0.000 1.141 516 N CA 0.794 53.854 53.050 0.016 0.000 0.851 516 N CB 0.844 39.365 38.487 0.056 0.000 0.976 516 N HN 0.380 nan 8.380 nan 0.000 0.465 517 G N -0.385 108.484 108.800 0.115 0.000 3.377 517 G HA2 0.194 4.136 3.960 -0.029 0.000 0.257 517 G HA3 0.194 4.136 3.960 -0.029 0.000 0.257 517 G C 0.084 175.148 174.900 0.273 0.000 1.038 517 G CA -0.000 45.116 45.100 0.028 0.000 0.809 517 G HN -0.013 nan 8.290 nan 0.000 0.526 518 V N 1.156 121.131 119.914 0.101 0.000 2.481 518 V HA 0.228 4.330 4.120 -0.029 0.000 0.286 518 V C 0.867 176.981 176.094 0.033 0.000 1.042 518 V CA -0.952 61.312 62.300 -0.060 0.000 0.928 518 V CB 1.752 33.497 31.823 -0.131 0.000 0.986 518 V HN 0.468 nan 8.190 nan 0.000 0.462 519 W N 5.168 126.396 121.300 -0.120 0.000 2.417 519 W HA 0.106 4.753 4.660 -0.022 0.000 0.322 519 W C 0.362 176.849 176.519 -0.054 0.000 1.166 519 W CA 0.519 57.835 57.345 -0.048 0.000 1.296 519 W CB 0.331 29.808 29.460 0.029 0.000 1.198 519 W HN 0.380 nan 8.180 nan 0.000 0.457 520 K N 0.444 120.730 120.400 -0.190 0.000 2.422 520 K HA 0.401 4.703 4.320 -0.029 0.000 0.251 520 K C -0.452 176.074 176.600 -0.122 0.000 0.933 520 K CA -0.631 55.501 56.287 -0.259 0.000 0.798 520 K CB 2.647 35.008 32.500 -0.231 0.000 1.238 520 K HN 0.134 nan 8.250 nan 0.000 0.428 521 M N -0.539 118.889 119.600 -0.288 0.000 2.682 521 M HA 0.556 5.019 4.480 -0.029 0.000 0.272 521 M C -1.815 174.036 176.300 -0.749 0.000 1.232 521 M CA -0.856 54.096 55.300 -0.579 0.000 0.849 521 M CB 2.648 35.085 32.600 -0.272 0.000 1.695 521 M HN 0.508 nan 8.290 nan 0.000 0.481 522 E N -0.103 119.534 120.200 -0.938 0.000 2.335 522 E HA 0.512 4.845 4.350 -0.029 0.000 0.280 522 E C -1.022 175.366 176.600 -0.354 0.000 0.918 522 E CA -0.332 55.738 56.400 -0.551 0.000 0.765 522 E CB 2.019 31.408 29.700 -0.518 0.000 1.218 522 E HN 0.924 nan 8.360 nan 0.000 0.425 523 S N 2.036 117.643 115.700 -0.155 0.000 3.641 523 S HA -0.167 4.285 4.470 -0.029 0.000 0.346 523 S C -0.134 174.464 174.600 -0.004 0.000 1.074 523 S CA 0.618 58.781 58.200 -0.063 0.000 1.026 523 S CB -1.237 61.926 63.200 -0.061 0.000 0.908 523 S HN 0.438 nan 8.310 nan 0.000 0.479 524 I N 1.452 122.046 120.570 0.040 0.000 2.493 524 I HA 0.779 4.931 4.170 -0.029 0.000 0.298 524 I C 0.157 176.430 176.117 0.260 0.000 0.998 524 I CA -0.646 60.694 61.300 0.066 0.000 1.137 524 I CB 1.641 39.609 38.000 -0.054 0.000 1.310 524 I HN 0.374 nan 8.210 nan 0.000 0.445 525 F N 3.597 123.493 119.950 -0.091 0.000 2.662 525 F HA 0.653 5.162 4.527 -0.030 0.000 0.312 525 F C -0.697 174.967 175.800 -0.227 0.000 1.113 525 F CA -1.289 56.694 58.000 -0.029 0.000 0.951 525 F CB 1.634 40.669 39.000 0.058 0.000 1.344 525 F HN 0.365 nan 8.300 nan 0.000 0.462 526 R N 2.784 123.102 120.500 -0.304 0.000 2.207 526 R HA 0.393 4.716 4.340 -0.029 0.000 0.334 526 R C -1.307 174.747 176.300 -0.411 0.000 1.013 526 R CA -0.699 55.138 56.100 -0.439 0.000 0.858 526 R CB 0.906 31.109 30.300 -0.162 0.000 1.094 526 R HN 0.699 nan 8.270 nan 0.000 0.457 527 K N 3.694 123.673 120.400 -0.702 0.000 2.213 527 K HA 0.250 4.552 4.320 -0.029 0.000 0.270 527 K C -1.442 174.879 176.600 -0.464 0.000 1.002 527 K CA -0.559 55.394 56.287 -0.557 0.000 0.868 527 K CB 1.703 33.757 32.500 -0.743 0.000 1.093 527 K HN 0.300 nan 8.250 nan 0.000 0.454 528 V N 4.853 124.661 119.914 -0.177 0.000 2.370 528 V HA 0.270 4.373 4.120 -0.029 0.000 0.283 528 V C -0.287 175.780 176.094 -0.044 0.000 1.023 528 V CA -0.715 61.517 62.300 -0.113 0.000 0.857 528 V CB 1.278 33.083 31.823 -0.030 0.000 0.985 528 V HN 0.773 nan 8.190 nan 0.000 0.443 529 E N 4.458 124.654 120.200 -0.006 0.000 1.963 529 E HA 0.198 4.530 4.350 -0.029 0.000 0.274 529 E C 0.496 177.091 176.600 -0.007 0.000 1.061 529 E CA -0.298 56.146 56.400 0.074 0.000 0.847 529 E CB 0.852 30.711 29.700 0.265 0.000 1.083 529 E HN 0.538 nan 8.360 nan 0.000 0.402 530 K N 1.870 122.233 120.400 -0.062 0.000 2.057 530 K HA -0.168 4.135 4.320 -0.029 0.000 0.207 530 K C 0.960 177.428 176.600 -0.219 0.000 1.049 530 K CA 1.202 57.429 56.287 -0.100 0.000 0.931 530 K CB 0.086 32.535 32.500 -0.085 0.000 0.714 530 K HN 0.314 nan 8.250 nan 0.000 0.440 531 D N -0.139 120.008 120.400 -0.422 0.000 2.133 531 D HA -0.172 4.451 4.640 -0.029 0.000 0.195 531 D C 1.200 176.934 176.300 -0.944 0.000 0.997 531 D CA 1.215 54.684 54.000 -0.885 0.000 0.840 531 D CB -0.115 39.828 40.800 -1.429 0.000 0.947 531 D HN 0.398 nan 8.370 nan 0.000 0.452 532 W N -0.416 120.909 121.300 0.042 0.000 3.127 532 W HA 0.258 4.900 4.660 -0.029 0.000 0.344 532 W C 0.007 176.555 176.519 0.049 0.000 1.151 532 W CA -0.638 56.733 57.345 0.044 0.000 1.765 532 W CB -0.333 29.158 29.460 0.051 0.000 1.085 532 W HN -0.192 nan 8.180 nan 0.000 0.596 533 N N 1.128 119.899 118.700 0.119 0.000 2.725 533 N HA -0.174 4.548 4.740 -0.029 0.000 0.251 533 N C -0.562 175.029 175.510 0.135 0.000 1.031 533 N CA 0.550 53.657 53.050 0.094 0.000 0.720 533 N CB -0.597 37.935 38.487 0.075 0.000 0.930 533 N HN -0.092 nan 8.380 nan 0.000 0.543 534 M N -0.119 119.584 119.600 0.172 0.000 2.662 534 M HA 0.691 5.153 4.480 -0.029 0.000 0.310 534 M C -0.144 176.235 176.300 0.132 0.000 1.204 534 M CA -0.882 54.541 55.300 0.206 0.000 0.891 534 M CB 1.855 34.653 32.600 0.329 0.000 1.732 534 M HN -0.132 nan 8.290 nan 0.000 0.467 535 V N 2.933 122.932 119.914 0.141 0.000 3.049 535 V HA 0.889 4.991 4.120 -0.029 0.000 0.309 535 V C -2.174 174.006 176.094 0.143 0.000 1.148 535 V CA -0.274 62.017 62.300 -0.015 0.000 0.990 535 V CB 2.715 34.533 31.823 -0.008 0.000 1.039 535 V HN 0.924 nan 8.190 nan 0.000 0.430 536 Y N 2.750 123.069 120.300 0.031 0.000 2.732 536 Y HA 0.652 5.185 4.550 -0.029 0.000 0.342 536 Y C -1.740 174.092 175.900 -0.114 0.000 1.203 536 Y CA -1.513 56.600 58.100 0.021 0.000 1.092 536 Y CB 0.929 39.402 38.460 0.022 0.000 1.345 536 Y HN 0.541 nan 8.280 nan 0.000 0.458 537 L N 2.477 123.732 121.223 0.053 0.000 2.312 537 L HA 0.897 5.219 4.340 -0.029 0.000 0.281 537 L C 0.193 177.042 176.870 -0.036 0.000 1.070 537 L CA -0.590 54.125 54.840 -0.209 0.000 0.805 537 L CB 1.254 43.148 42.059 -0.275 0.000 1.174 537 L HN 0.949 nan 8.230 nan 0.000 0.434 538 A N 3.849 126.576 122.820 -0.154 0.000 2.524 538 A HA 0.753 5.056 4.320 -0.029 0.000 0.286 538 A C -0.751 176.926 177.584 0.155 0.000 1.203 538 A CA -0.873 51.224 52.037 0.100 0.000 0.736 538 A CB 1.404 20.630 19.000 0.377 0.000 1.322 538 A HN 0.700 nan 8.150 nan 0.000 0.424 539 R N 0.693 121.386 120.500 0.322 0.000 2.560 539 R HA 0.312 4.634 4.340 -0.029 0.000 0.270 539 R C -0.557 176.035 176.300 0.486 0.000 1.074 539 R CA -0.552 55.736 56.100 0.314 0.000 1.140 539 R CB 0.546 30.992 30.300 0.244 0.000 1.073 539 R HN 0.586 nan 8.270 nan 0.000 0.527 540 K N 2.058 122.607 120.400 0.249 0.000 2.436 540 K HA -0.027 4.276 4.320 -0.029 0.000 0.275 540 K C 0.024 176.549 176.600 -0.125 0.000 0.999 540 K CA 0.266 56.536 56.287 -0.029 0.000 0.980 540 K CB 0.413 32.851 32.500 -0.104 0.000 0.919 540 K HN 0.447 nan 8.250 nan 0.000 0.484 541 E N 0.227 120.123 120.200 -0.506 0.000 2.502 541 E HA -0.092 4.241 4.350 -0.029 0.000 0.261 541 E C 0.970 177.467 176.600 -0.173 0.000 0.974 541 E CA 0.883 56.953 56.400 -0.550 0.000 0.936 541 E CB 0.307 29.584 29.700 -0.706 0.000 0.926 541 E HN 0.876 nan 8.360 nan 0.000 0.459 542 G N 2.498 111.293 108.800 -0.009 0.000 2.199 542 G HA2 -0.328 3.615 3.960 -0.029 0.000 0.254 542 G HA3 -0.328 3.615 3.960 -0.029 0.000 0.254 542 G C 0.282 175.220 174.900 0.063 0.000 0.982 542 G CA 0.389 45.507 45.100 0.030 0.000 0.632 542 G HN 0.671 nan 8.290 nan 0.000 0.529 543 S N -0.255 115.497 115.700 0.086 0.000 2.562 543 S HA 0.716 5.169 4.470 -0.029 0.000 0.275 543 S C 1.065 175.754 174.600 0.148 0.000 1.281 543 S CA 0.588 58.851 58.200 0.106 0.000 1.045 543 S CB 2.007 65.263 63.200 0.092 0.000 0.962 543 S HN 0.460 nan 8.310 nan 0.000 0.503 544 S N 0.944 116.739 115.700 0.159 0.000 2.524 544 S HA 0.299 4.752 4.470 -0.029 0.000 0.216 544 S C -0.465 174.301 174.600 0.277 0.000 0.987 544 S CA -0.126 58.182 58.200 0.180 0.000 0.909 544 S CB -0.462 62.823 63.200 0.143 0.000 0.781 544 S HN 0.726 nan 8.310 nan 0.000 0.521 545 F N 0.805 120.802 119.950 0.079 0.000 2.628 545 F HA 0.679 5.189 4.527 -0.029 0.000 0.309 545 F C -1.251 174.607 175.800 0.097 0.000 1.108 545 F CA -1.208 56.843 58.000 0.084 0.000 0.971 545 F CB 0.881 39.931 39.000 0.084 0.000 1.279 545 F HN -0.089 nan 8.300 nan 0.000 0.441 546 A N 4.098 126.522 122.820 -0.660 0.000 2.556 546 A HA 0.858 5.161 4.320 -0.029 0.000 0.294 546 A C -2.268 174.873 177.584 -0.739 0.000 1.091 546 A CA -0.519 51.150 52.037 -0.613 0.000 0.704 546 A CB 1.584 20.430 19.000 -0.257 0.000 1.300 546 A HN 1.340 nan 8.150 nan 0.000 0.406 547 Y N -1.103 118.864 120.300 -0.555 0.000 2.571 547 Y HA 0.845 5.378 4.550 -0.029 0.000 0.341 547 Y C -1.232 174.535 175.900 -0.221 0.000 1.076 547 Y CA -1.264 56.607 58.100 -0.382 0.000 1.029 547 Y CB 1.327 39.611 38.460 -0.293 0.000 1.308 547 Y HN 0.865 nan 8.280 nan 0.000 0.461 548 I N 2.716 123.245 120.570 -0.069 0.000 2.827 548 I HA 0.766 4.918 4.170 -0.029 0.000 0.298 548 I C -1.484 174.537 176.117 -0.160 0.000 1.235 548 I CA -0.515 60.664 61.300 -0.202 0.000 1.021 548 I CB 2.309 40.150 38.000 -0.264 0.000 1.259 548 I HN 1.019 nan 8.210 nan 0.000 0.427 549 S N 5.067 120.582 115.700 -0.310 0.000 2.579 549 S HA 0.673 5.126 4.470 -0.029 0.000 0.272 549 S C -1.906 172.574 174.600 -0.201 0.000 1.141 549 S CA -0.771 57.403 58.200 -0.044 0.000 0.843 549 S CB 1.664 65.048 63.200 0.307 0.000 1.122 549 S HN 0.662 nan 8.310 nan 0.000 0.468 550 W N 0.610 122.138 121.300 0.380 0.000 2.915 550 W HA 0.625 5.270 4.660 -0.025 0.000 0.337 550 W C -0.386 176.279 176.519 0.244 0.000 1.102 550 W CA -0.707 56.863 57.345 0.375 0.000 1.224 550 W CB 2.511 32.188 29.460 0.361 0.000 1.416 550 W HN 0.817 nan 8.180 nan 0.000 0.503 551 K N 2.244 122.880 120.400 0.393 0.000 2.468 551 K HA 0.516 4.819 4.320 -0.029 0.000 0.252 551 K C -1.949 174.747 176.600 0.160 0.000 0.932 551 K CA -0.556 55.761 56.287 0.051 0.000 0.794 551 K CB 2.308 34.455 32.500 -0.589 0.000 1.241 551 K HN 0.304 nan 8.250 nan 0.000 0.428 552 F N 2.811 122.721 119.950 -0.066 0.000 2.495 552 F HA 0.453 4.963 4.527 -0.028 0.000 0.327 552 F C -0.784 174.934 175.800 -0.137 0.000 1.103 552 F CA -0.425 57.509 58.000 -0.111 0.000 0.949 552 F CB 1.611 40.500 39.000 -0.186 0.000 1.142 552 F HN 0.438 nan 8.300 nan 0.000 0.457 553 E N 4.394 124.132 120.200 -0.769 0.000 2.272 553 E HA 0.391 4.723 4.350 -0.029 0.000 0.269 553 E C -0.671 175.543 176.600 -0.643 0.000 0.877 553 E CA -0.378 55.730 56.400 -0.487 0.000 0.755 553 E CB 1.792 31.279 29.700 -0.355 0.000 1.192 553 E HN 0.911 nan 8.360 nan 0.000 0.422 554 C N 1.062 120.188 119.300 -0.290 0.000 3.919 554 C HA 0.457 4.900 4.460 -0.029 0.000 0.422 554 C C 1.964 176.873 174.990 -0.135 0.000 1.533 554 C CA 0.448 59.321 59.018 -0.241 0.000 2.014 554 C CB -0.677 27.002 27.740 -0.102 0.000 2.967 554 C HN 0.698 nan 8.230 nan 0.000 0.692 555 G N 2.787 111.539 108.800 -0.080 0.000 2.503 555 G HA2 -0.247 3.696 3.960 -0.029 0.000 0.221 555 G HA3 -0.247 3.696 3.960 -0.029 0.000 0.221 555 G C 1.764 176.624 174.900 -0.067 0.000 1.131 555 G CA 2.029 47.099 45.100 -0.050 0.000 0.756 555 G HN 0.867 nan 8.290 nan 0.000 0.572 556 S N 0.558 116.200 115.700 -0.097 0.000 2.442 556 S HA 0.225 4.677 4.470 -0.029 0.000 0.236 556 S C 2.164 176.711 174.600 -0.089 0.000 1.007 556 S CA 1.208 59.355 58.200 -0.089 0.000 0.965 556 S CB -0.154 62.983 63.200 -0.106 0.000 0.773 556 S HN 0.666 nan 8.310 nan 0.000 0.504 557 A N 0.780 123.532 122.820 -0.114 0.000 2.337 557 A HA 0.612 4.914 4.320 -0.029 0.000 0.227 557 A C 1.478 179.017 177.584 -0.075 0.000 1.259 557 A CA 0.168 52.142 52.037 -0.104 0.000 0.870 557 A CB -1.121 17.788 19.000 -0.152 0.000 0.927 557 A HN 1.399 nan 8.150 nan 0.000 0.497 558 G N -0.385 108.382 108.800 -0.055 0.000 2.323 558 G HA2 -0.212 3.731 3.960 -0.029 0.000 0.292 558 G HA3 -0.212 3.731 3.960 -0.029 0.000 0.292 558 G C -0.161 174.727 174.900 -0.020 0.000 1.040 558 G CA 0.786 45.869 45.100 -0.028 0.000 0.942 558 G HN 0.520 nan 8.290 nan 0.000 0.506 559 L N -1.226 119.979 121.223 -0.031 0.000 2.350 559 L HA 0.794 5.117 4.340 -0.029 0.000 0.260 559 L C 0.237 177.155 176.870 0.080 0.000 1.015 559 L CA -1.290 53.556 54.840 0.009 0.000 0.821 559 L CB 2.377 44.377 42.059 -0.098 0.000 1.370 559 L HN 0.391 nan 8.230 nan 0.000 0.416 560 K N 0.055 120.554 120.400 0.164 0.000 2.385 560 K HA 0.695 4.997 4.320 -0.029 0.000 0.248 560 K C -1.224 175.554 176.600 0.297 0.000 0.955 560 K CA -0.882 55.521 56.287 0.192 0.000 0.816 560 K CB 2.170 34.746 32.500 0.127 0.000 1.250 560 K HN 0.181 nan 8.250 nan 0.000 0.434 561 V N 2.344 122.424 119.914 0.275 0.000 2.715 561 V HA -0.060 4.042 4.120 -0.029 0.000 0.299 561 V C 0.511 176.679 176.094 0.124 0.000 1.054 561 V CA 0.210 62.644 62.300 0.222 0.000 1.077 561 V CB 1.062 32.997 31.823 0.186 0.000 0.972 561 V HN 1.009 nan 8.190 nan 0.000 0.484 562 D N 2.001 122.418 120.400 0.028 0.000 2.799 562 D HA 0.085 4.708 4.640 -0.029 0.000 0.267 562 D C 0.479 176.786 176.300 0.011 0.000 1.468 562 D CA 0.690 54.699 54.000 0.016 0.000 1.077 562 D CB 0.582 41.375 40.800 -0.013 0.000 1.065 562 D HN 0.584 nan 8.370 nan 0.000 0.359 563 T N 0.606 115.130 114.554 -0.050 0.000 2.856 563 T HA 0.597 4.930 4.350 -0.029 0.000 0.283 563 T C -0.677 173.999 174.700 -0.040 0.000 1.008 563 T CA -0.614 61.477 62.100 -0.016 0.000 0.997 563 T CB 2.340 71.177 68.868 -0.052 0.000 0.992 563 T HN -0.105 nan 8.240 nan 0.000 0.454 564 V N 2.813 122.775 119.914 0.081 0.000 2.448 564 V HA 0.565 4.668 4.120 -0.029 0.000 0.295 564 V C -0.213 175.945 176.094 0.107 0.000 1.025 564 V CA -0.720 61.610 62.300 0.049 0.000 0.859 564 V CB 1.784 33.645 31.823 0.063 0.000 0.988 564 V HN 0.972 nan 8.190 nan 0.000 0.431 565 S N 5.875 121.569 115.700 -0.010 0.000 2.482 565 S HA 0.763 5.216 4.470 -0.029 0.000 0.303 565 S C -0.702 173.883 174.600 -0.024 0.000 1.091 565 S CA -0.561 57.633 58.200 -0.011 0.000 1.057 565 S CB 1.507 64.638 63.200 -0.115 0.000 1.031 565 S HN 0.475 nan 8.310 nan 0.000 0.485 566 I N 2.346 122.936 120.570 0.033 0.000 2.647 566 I HA 0.504 4.657 4.170 -0.029 0.000 0.295 566 I C -0.150 175.933 176.117 -0.057 0.000 1.078 566 I CA -0.575 60.711 61.300 -0.024 0.000 1.048 566 I CB 2.098 40.098 38.000 -0.000 0.000 1.239 566 I HN 0.560 nan 8.210 nan 0.000 0.421 567 R N 2.770 123.203 120.500 -0.113 0.000 2.480 567 R HA 0.715 5.037 4.340 -0.029 0.000 0.306 567 R C -1.098 175.088 176.300 -0.190 0.000 0.958 567 R CA -0.098 55.925 56.100 -0.129 0.000 0.861 567 R CB 2.037 32.276 30.300 -0.102 0.000 1.171 567 R HN 0.842 nan 8.270 nan 0.000 0.445 568 T N 0.659 115.047 114.554 -0.276 0.000 2.787 568 T HA 0.487 4.819 4.350 -0.029 0.000 0.297 568 T C -1.763 172.733 174.700 -0.340 0.000 1.221 568 T CA -0.415 61.448 62.100 -0.395 0.000 1.006 568 T CB 1.770 70.075 68.868 -0.938 0.000 1.328 568 T HN 0.461 nan 8.240 nan 0.000 0.509 569 S N 0.937 116.503 115.700 -0.222 0.000 2.603 569 S HA 0.707 5.159 4.470 -0.029 0.000 0.274 569 S C -1.443 173.220 174.600 0.105 0.000 1.168 569 S CA -0.264 57.931 58.200 -0.008 0.000 0.963 569 S CB 0.792 64.077 63.200 0.142 0.000 1.078 569 S HN 1.161 nan 8.310 nan 0.000 0.477 570 S N 3.263 119.052 115.700 0.148 0.000 2.579 570 S HA 0.780 5.232 4.470 -0.029 0.000 0.272 570 S C -1.478 173.132 174.600 0.018 0.000 1.141 570 S CA -0.822 57.465 58.200 0.144 0.000 0.843 570 S CB 1.909 65.304 63.200 0.325 0.000 1.122 570 S HN 0.712 nan 8.310 nan 0.000 0.468 571 Q N 0.674 120.425 119.800 -0.080 0.000 2.323 571 Q HA 0.747 5.070 4.340 -0.029 0.000 0.271 571 Q C -1.452 174.338 176.000 -0.350 0.000 1.048 571 Q CA -0.133 55.524 55.803 -0.244 0.000 0.792 571 Q CB 2.265 30.844 28.738 -0.265 0.000 1.280 571 Q HN 0.803 nan 8.270 nan 0.000 0.441 572 S N 3.003 118.434 115.700 -0.449 0.000 2.568 572 S HA 0.789 5.241 4.470 -0.029 0.000 0.302 572 S C -1.200 172.972 174.600 -0.714 0.000 1.082 572 S CA -0.412 57.554 58.200 -0.390 0.000 1.009 572 S CB 0.638 63.730 63.200 -0.180 0.000 1.069 572 S HN 0.518 nan 8.310 nan 0.000 0.500 573 F N 1.114 120.977 119.950 -0.145 0.000 2.593 573 F HA 0.490 4.999 4.527 -0.030 0.000 0.320 573 F C 0.921 176.497 175.800 -0.373 0.000 1.060 573 F CA -0.703 57.142 58.000 -0.258 0.000 0.940 573 F CB 1.009 39.818 39.000 -0.318 0.000 1.268 573 F HN 0.550 nan 8.300 nan 0.000 0.475 574 E N 0.011 120.109 120.200 -0.169 0.000 3.304 574 E HA -0.312 4.021 4.350 -0.029 0.000 0.365 574 E C 1.352 177.886 176.600 -0.110 0.000 1.512 574 E CA 1.612 57.885 56.400 -0.211 0.000 1.642 574 E CB -1.506 27.933 29.700 -0.435 0.000 1.738 574 E HN 0.649 nan 8.360 nan 0.000 0.483 575 S N 1.140 116.803 115.700 -0.062 0.000 2.593 575 S HA 0.221 4.673 4.470 -0.029 0.000 0.217 575 S C 1.040 175.645 174.600 0.009 0.000 0.966 575 S CA 0.565 58.759 58.200 -0.011 0.000 0.914 575 S CB -0.153 63.059 63.200 0.020 0.000 0.776 575 S HN 0.713 nan 8.310 nan 0.000 0.523 576 G N 1.324 110.134 108.800 0.016 0.000 2.391 576 G HA2 0.357 4.299 3.960 -0.029 0.000 0.234 576 G HA3 0.357 4.299 3.960 -0.029 0.000 0.234 576 G C -0.421 174.482 174.900 0.005 0.000 1.284 576 G CA 0.051 45.178 45.100 0.045 0.000 0.873 576 G HN 0.484 nan 8.290 nan 0.000 0.549 577 S N 0.547 116.258 115.700 0.018 0.000 2.594 577 S HA 0.544 4.997 4.470 -0.029 0.000 0.296 577 S C -0.747 173.846 174.600 -0.012 0.000 1.124 577 S CA -0.735 57.469 58.200 0.006 0.000 1.011 577 S CB 1.634 64.848 63.200 0.024 0.000 1.016 577 S HN 0.620 nan 8.310 nan 0.000 0.485 578 V N 6.080 125.970 119.914 -0.039 0.000 2.409 578 V HA 0.569 4.671 4.120 -0.029 0.000 0.291 578 V C -0.125 175.902 176.094 -0.112 0.000 1.020 578 V CA -0.721 61.502 62.300 -0.129 0.000 0.848 578 V CB 1.436 33.153 31.823 -0.177 0.000 0.990 578 V HN 0.846 nan 8.190 nan 0.000 0.430 579 R N 3.521 123.931 120.500 -0.150 0.000 2.338 579 R HA 0.480 4.803 4.340 -0.029 0.000 0.317 579 R C -1.595 174.628 176.300 -0.128 0.000 0.968 579 R CA -0.391 55.683 56.100 -0.045 0.000 0.849 579 R CB 1.811 32.123 30.300 0.021 0.000 1.128 579 R HN 0.627 nan 8.270 nan 0.000 0.448 580 W N 2.805 124.149 121.300 0.074 0.000 2.529 580 W HA 0.436 5.078 4.660 -0.030 0.000 0.321 580 W C -0.029 176.533 176.519 0.072 0.000 1.047 580 W CA -0.569 56.829 57.345 0.089 0.000 1.216 580 W CB 1.524 31.029 29.460 0.075 0.000 1.357 580 W HN 0.177 nan 8.180 nan 0.000 0.489 581 K N 2.966 123.556 120.400 0.316 0.000 2.464 581 K HA 0.637 4.940 4.320 -0.029 0.000 0.253 581 K C -1.793 174.907 176.600 0.167 0.000 0.933 581 K CA -1.335 55.067 56.287 0.192 0.000 0.801 581 K CB 2.733 35.320 32.500 0.144 0.000 1.271 581 K HN 0.228 nan 8.250 nan 0.000 0.430 582 L N 2.296 123.566 121.223 0.078 0.000 2.362 582 L HA 0.519 4.842 4.340 -0.029 0.000 0.275 582 L C -1.308 175.549 176.870 -0.023 0.000 0.998 582 L CA -0.210 54.603 54.840 -0.044 0.000 0.820 582 L CB 1.477 43.422 42.059 -0.189 0.000 1.270 582 L HN 0.564 nan 8.230 nan 0.000 0.415 583 R N 2.299 122.738 120.500 -0.101 0.000 2.621 583 R HA 0.682 5.005 4.340 -0.029 0.000 0.284 583 R C -0.627 175.654 176.300 -0.031 0.000 0.998 583 R CA -0.489 55.640 56.100 0.049 0.000 0.895 583 R CB 2.122 32.468 30.300 0.077 0.000 1.195 583 R HN 0.827 nan 8.270 nan 0.000 0.450 584 S N 0.492 116.292 115.700 0.165 0.000 2.677 584 S HA 0.147 4.599 4.470 -0.029 0.000 0.290 584 S C 1.076 175.747 174.600 0.118 0.000 1.124 584 S CA -0.636 57.648 58.200 0.139 0.000 1.017 584 S CB 0.912 64.288 63.200 0.295 0.000 1.215 584 S HN 0.700 nan 8.310 nan 0.000 0.524 585 E N 0.643 120.899 120.200 0.094 0.000 2.150 585 E HA -0.104 4.229 4.350 -0.029 0.000 0.193 585 E C 1.445 178.094 176.600 0.081 0.000 0.985 585 E CA 1.862 58.306 56.400 0.073 0.000 0.814 585 E CB -1.566 28.166 29.700 0.054 0.000 0.752 585 E HN 0.637 nan 8.360 nan 0.000 0.466 586 T N 0.289 114.903 114.554 0.101 0.000 2.976 586 T HA 0.422 4.754 4.350 -0.029 0.000 0.257 586 T C 0.822 175.567 174.700 0.076 0.000 1.051 586 T CA 0.901 63.047 62.100 0.077 0.000 1.141 586 T CB 0.165 69.075 68.868 0.071 0.000 0.881 586 T HN 0.459 nan 8.240 nan 0.000 0.461 587 A N 0.395 123.293 122.820 0.129 0.000 2.566 587 A HA 0.801 5.104 4.320 -0.029 0.000 0.292 587 A C -1.437 176.290 177.584 0.238 0.000 1.112 587 A CA -0.734 51.360 52.037 0.094 0.000 0.707 587 A CB 1.833 20.793 19.000 -0.068 0.000 1.302 587 A HN 0.188 nan 8.150 nan 0.000 0.409 588 Q N -0.135 119.760 119.800 0.158 0.000 2.353 588 Q HA 0.606 4.929 4.340 -0.029 0.000 0.275 588 Q C -1.878 174.200 176.000 0.130 0.000 1.029 588 Q CA -0.708 55.227 55.803 0.219 0.000 0.848 588 Q CB 2.478 31.294 28.738 0.130 0.000 1.390 588 Q HN 1.578 nan 8.270 nan 0.000 0.401 589 V N 0.598 120.611 119.914 0.164 0.000 2.789 589 V HA 0.678 4.781 4.120 -0.029 0.000 0.311 589 V C -1.071 175.038 176.094 0.025 0.000 1.073 589 V CA -0.983 61.336 62.300 0.031 0.000 0.921 589 V CB 2.060 33.809 31.823 -0.122 0.000 1.009 589 V HN 0.775 nan 8.190 nan 0.000 0.426 590 N N 3.449 122.171 118.700 0.037 0.000 2.514 590 N HA 0.623 5.346 4.740 -0.029 0.000 0.277 590 N C -0.596 174.957 175.510 0.071 0.000 1.126 590 N CA -0.142 52.954 53.050 0.076 0.000 0.978 590 N CB 1.484 40.022 38.487 0.086 0.000 1.106 590 N HN 0.746 nan 8.380 nan 0.000 0.461 591 L N 1.307 122.604 121.223 0.124 0.000 2.332 591 L HA 0.561 4.884 4.340 -0.029 0.000 0.269 591 L C -0.047 176.903 176.870 0.134 0.000 1.016 591 L CA -0.971 53.936 54.840 0.110 0.000 0.809 591 L CB 1.201 43.302 42.059 0.069 0.000 1.280 591 L HN 0.172 nan 8.230 nan 0.000 0.447 592 L N 0.840 122.103 121.223 0.066 0.000 2.296 592 L HA 0.418 4.740 4.340 -0.029 0.000 0.286 592 L C 0.771 177.585 176.870 -0.094 0.000 1.023 592 L CA -0.451 54.413 54.840 0.041 0.000 0.812 592 L CB 1.456 43.539 42.059 0.040 0.000 1.223 592 L HN 0.753 nan 8.230 nan 0.000 0.421 593 G N 1.009 109.749 108.800 -0.100 0.000 3.455 593 G HA2 0.045 3.987 3.960 -0.029 0.000 0.250 593 G HA3 0.045 3.987 3.960 -0.029 0.000 0.250 593 G C 0.367 175.212 174.900 -0.092 0.000 1.071 593 G CA -0.241 44.705 45.100 -0.256 0.000 1.812 593 G HN 0.813 nan 8.290 nan 0.000 0.643 594 D N -0.644 119.706 120.400 -0.083 0.000 2.424 594 D HA 0.071 4.693 4.640 -0.029 0.000 0.220 594 D C 1.017 177.287 176.300 -0.051 0.000 1.150 594 D CA -0.573 53.399 54.000 -0.047 0.000 0.831 594 D CB -0.017 40.764 40.800 -0.031 0.000 0.981 594 D HN 0.355 nan 8.370 nan 0.000 0.500 595 K N -1.090 119.267 120.400 -0.071 0.000 3.512 595 K HA -0.186 4.117 4.320 -0.029 0.000 0.309 595 K C -0.629 175.935 176.600 -0.061 0.000 1.350 595 K CA 0.570 56.822 56.287 -0.058 0.000 0.960 595 K CB -2.193 30.289 32.500 -0.030 0.000 1.290 595 K HN 0.310 nan 8.250 nan 0.000 0.454 596 N N 0.840 119.501 118.700 -0.065 0.000 2.473 596 N HA 0.393 5.116 4.740 -0.029 0.000 0.291 596 N C -0.952 174.517 175.510 -0.067 0.000 1.083 596 N CA -0.768 52.247 53.050 -0.059 0.000 0.951 596 N CB 1.092 39.550 38.487 -0.048 0.000 1.164 596 N HN 0.024 nan 8.380 nan 0.000 0.480 597 L N 2.489 123.669 121.223 -0.070 0.000 2.281 597 L HA 0.358 4.681 4.340 -0.029 0.000 0.285 597 L C -0.449 176.366 176.870 -0.092 0.000 1.074 597 L CA 0.173 54.965 54.840 -0.079 0.000 0.817 597 L CB -0.035 41.971 42.059 -0.088 0.000 1.168 597 L HN 0.494 nan 8.230 nan 0.000 0.434 598 R N 3.165 123.611 120.500 -0.089 0.000 2.807 598 R HA 0.656 4.979 4.340 -0.029 0.000 0.276 598 R C -0.863 175.262 176.300 -0.291 0.000 0.979 598 R CA -0.870 55.104 56.100 -0.210 0.000 0.928 598 R CB 2.059 32.220 30.300 -0.231 0.000 1.191 598 R HN 0.573 nan 8.270 nan 0.000 0.471 599 S N 1.237 116.669 115.700 -0.447 0.000 2.472 599 S HA 0.549 5.001 4.470 -0.029 0.000 0.303 599 S C -1.458 172.814 174.600 -0.547 0.000 1.099 599 S CA -0.540 57.461 58.200 -0.331 0.000 1.077 599 S CB 0.764 63.847 63.200 -0.196 0.000 1.031 599 S HN 0.346 nan 8.310 nan 0.000 0.487 600 Y N 1.421 121.743 120.300 0.038 0.000 2.406 600 Y HA 0.389 4.922 4.550 -0.029 0.000 0.340 600 Y C 0.499 176.433 175.900 0.057 0.000 0.975 600 Y CA -0.929 57.211 58.100 0.067 0.000 1.056 600 Y CB 1.392 39.975 38.460 0.204 0.000 1.210 600 Y HN 0.568 nan 8.280 nan 0.000 0.448 601 N N 0.623 119.388 118.700 0.108 0.000 2.203 601 N HA 0.050 4.773 4.740 -0.029 0.000 0.207 601 N C 0.019 175.498 175.510 -0.052 0.000 1.130 601 N CA 0.094 53.165 53.050 0.036 0.000 0.861 601 N CB 0.290 38.775 38.487 -0.003 0.000 1.005 601 N HN 0.655 nan 8.380 nan 0.000 0.507 602 D N -0.455 119.822 120.400 -0.205 0.000 2.310 602 D HA -0.058 4.565 4.640 -0.029 0.000 0.212 602 D C 0.257 176.164 176.300 -0.656 0.000 0.965 602 D CA 0.935 54.627 54.000 -0.513 0.000 0.879 602 D CB -0.082 40.219 40.800 -0.831 0.000 0.921 602 D HN 0.372 nan 8.370 nan 0.000 0.510 603 F N 0.377 120.357 119.950 0.052 0.000 2.653 603 F HA 0.189 4.700 4.527 -0.028 0.000 0.304 603 F C 0.727 176.553 175.800 0.043 0.000 1.092 603 F CA -0.622 57.404 58.000 0.043 0.000 1.279 603 F CB -0.139 38.887 39.000 0.043 0.000 1.044 603 F HN -0.256 nan 8.300 nan 0.000 0.564 604 S N 0.278 116.050 115.700 0.119 0.000 2.546 604 S HA 0.399 4.852 4.470 -0.029 0.000 0.290 604 S C 1.322 175.976 174.600 0.090 0.000 1.290 604 S CA 0.182 58.439 58.200 0.094 0.000 1.069 604 S CB 0.839 64.068 63.200 0.048 0.000 0.846 604 S HN 0.756 nan 8.310 nan 0.000 0.495 605 G N 1.829 110.690 108.800 0.102 0.000 2.317 605 G HA2 -0.084 3.859 3.960 -0.029 0.000 0.227 605 G HA3 -0.084 3.859 3.960 -0.029 0.000 0.227 605 G C 0.375 175.342 174.900 0.111 0.000 1.042 605 G CA -0.057 45.099 45.100 0.092 0.000 0.623 605 G HN 1.714 nan 8.290 nan 0.000 0.509 606 A N 0.595 123.502 122.820 0.145 0.000 2.520 606 A HA 0.552 4.855 4.320 -0.029 0.000 0.235 606 A C 1.578 179.244 177.584 0.138 0.000 1.065 606 A CA 1.890 54.015 52.037 0.148 0.000 0.764 606 A CB 0.207 19.327 19.000 0.200 0.000 1.002 606 A HN 1.544 nan 8.150 nan 0.000 0.502 607 T N -1.658 112.955 114.554 0.098 0.000 3.069 607 T HA 0.315 4.648 4.350 -0.029 0.000 0.252 607 T C 0.198 174.930 174.700 0.053 0.000 1.053 607 T CA 0.520 62.665 62.100 0.075 0.000 0.964 607 T CB -0.407 68.480 68.868 0.031 0.000 1.005 607 T HN 0.902 nan 8.240 nan 0.000 0.532 608 E N 0.355 120.590 120.200 0.059 0.000 2.390 608 E HA 0.560 4.893 4.350 -0.029 0.000 0.280 608 E C -1.543 175.073 176.600 0.027 0.000 0.992 608 E CA -1.313 55.102 56.400 0.024 0.000 0.790 608 E CB 2.373 32.028 29.700 -0.076 0.000 1.248 608 E HN 0.166 nan 8.360 nan 0.000 0.447 609 V N -1.466 118.457 119.914 0.016 0.000 2.925 609 V HA 0.798 4.901 4.120 -0.029 0.000 0.311 609 V C -0.872 175.191 176.094 -0.052 0.000 1.104 609 V CA -0.449 61.804 62.300 -0.079 0.000 0.954 609 V CB 1.759 33.485 31.823 -0.162 0.000 1.022 609 V HN 0.775 nan 8.190 nan 0.000 0.427 610 T N 5.253 119.766 114.554 -0.068 0.000 2.848 610 T HA 0.688 5.020 4.350 -0.029 0.000 0.285 610 T C -0.979 173.781 174.700 0.100 0.000 0.995 610 T CA -0.277 61.839 62.100 0.026 0.000 0.970 610 T CB 1.495 70.366 68.868 0.005 0.000 0.976 610 T HN 0.970 nan 8.240 nan 0.000 0.441 611 L N 4.013 125.396 121.223 0.267 0.000 2.307 611 L HA 0.702 5.025 4.340 -0.029 0.000 0.284 611 L C -0.310 176.885 176.870 0.542 0.000 1.023 611 L CA -0.236 54.831 54.840 0.378 0.000 0.810 611 L CB 0.876 43.192 42.059 0.428 0.000 1.231 611 L HN 0.808 nan 8.230 nan 0.000 0.423 612 E N 4.200 124.677 120.200 0.462 0.000 2.340 612 E HA 0.846 5.179 4.350 -0.029 0.000 0.273 612 E C -1.773 174.988 176.600 0.268 0.000 0.891 612 E CA -1.227 55.399 56.400 0.377 0.000 0.757 612 E CB 1.836 31.679 29.700 0.238 0.000 1.231 612 E HN 0.716 nan 8.360 nan 0.000 0.439 613 A N 2.525 125.363 122.820 0.031 0.000 2.343 613 A HA 0.493 4.795 4.320 -0.029 0.000 0.316 613 A C -0.881 176.568 177.584 -0.226 0.000 1.104 613 A CA -0.750 51.008 52.037 -0.465 0.000 0.768 613 A CB 1.126 19.453 19.000 -1.122 0.000 1.213 613 A HN 0.667 nan 8.150 nan 0.000 0.456 614 E N 1.471 121.556 120.200 -0.192 0.000 2.165 614 E HA 0.504 4.836 4.350 -0.029 0.000 0.266 614 E C -1.628 174.945 176.600 -0.044 0.000 0.889 614 E CA -0.578 55.823 56.400 0.001 0.000 0.756 614 E CB 1.870 31.688 29.700 0.197 0.000 1.131 614 E HN 0.453 nan 8.360 nan 0.000 0.411 615 L N 2.478 123.660 121.223 -0.067 0.000 2.333 615 L HA 0.461 4.783 4.340 -0.029 0.000 0.280 615 L C -0.408 176.535 176.870 0.120 0.000 1.004 615 L CA -0.134 54.683 54.840 -0.038 0.000 0.820 615 L CB 1.619 43.615 42.059 -0.105 0.000 1.247 615 L HN 0.481 nan 8.230 nan 0.000 0.416 616 S N 1.792 117.575 115.700 0.138 0.000 2.705 616 S HA 0.882 5.334 4.470 -0.029 0.000 0.280 616 S C -0.547 174.126 174.600 0.122 0.000 1.174 616 S CA -1.221 57.090 58.200 0.186 0.000 0.823 616 S CB 2.242 65.570 63.200 0.213 0.000 1.162 616 S HN 0.602 nan 8.310 nan 0.000 0.487 617 R N -0.347 120.226 120.500 0.121 0.000 3.995 617 R HA 0.125 4.448 4.340 -0.029 0.000 0.396 617 R C 0.439 176.815 176.300 0.127 0.000 0.241 617 R CA 0.682 56.843 56.100 0.101 0.000 1.272 617 R CB -1.677 28.666 30.300 0.073 0.000 1.078 617 R HN 2.219 nan 8.270 nan 0.000 0.526 618 G N 0.301 109.189 108.800 0.147 0.000 2.663 618 G HA2 0.041 3.984 3.960 -0.029 0.000 0.686 618 G HA3 0.041 3.984 3.960 -0.029 0.000 0.686 618 G C -1.791 173.262 174.900 0.254 0.000 1.288 618 G CA -0.077 45.196 45.100 0.288 0.000 0.836 618 G HN 0.599 nan 8.290 nan 0.000 0.584 619 D N 0.708 121.350 120.400 0.404 0.000 2.492 619 D HA 0.696 5.319 4.640 -0.029 0.000 0.248 619 D C 0.969 177.359 176.300 0.151 0.000 1.101 619 D CA 1.572 55.702 54.000 0.217 0.000 0.840 619 D CB 1.049 41.955 40.800 0.177 0.000 1.209 619 D HN 1.783 nan 8.370 nan 0.000 0.524 620 G N 3.027 111.883 108.800 0.093 0.000 2.569 620 G HA2 -0.302 3.641 3.960 -0.029 0.000 0.259 620 G HA3 -0.302 3.641 3.960 -0.029 0.000 0.259 620 G C 0.512 175.449 174.900 0.060 0.000 1.263 620 G CA -0.001 45.141 45.100 0.070 0.000 0.928 620 G HN 0.467 nan 8.290 nan 0.000 0.572 621 D N 0.205 120.645 120.400 0.066 0.000 2.317 621 D HA 0.041 4.664 4.640 -0.029 0.000 0.211 621 D C 2.432 178.825 176.300 0.155 0.000 0.966 621 D CA 1.603 55.671 54.000 0.113 0.000 0.876 621 D CB -0.095 40.771 40.800 0.110 0.000 0.927 621 D HN 0.914 nan 8.370 nan 0.000 0.519 622 V N -2.367 117.512 119.914 -0.058 0.000 3.342 622 V HA 0.464 4.567 4.120 -0.029 0.000 0.322 622 V C 1.924 177.486 176.094 -0.887 0.000 1.370 622 V CA 0.222 62.270 62.300 -0.421 0.000 1.170 622 V CB -0.136 31.429 31.823 -0.430 0.000 1.101 622 V HN -0.022 nan 8.190 nan 0.000 0.442 623 A N 2.183 124.748 122.820 -0.424 0.000 1.948 623 A HA -0.181 4.122 4.320 -0.029 0.000 0.220 623 A C 1.898 179.351 177.584 -0.218 0.000 1.177 623 A CA 2.014 53.860 52.037 -0.318 0.000 0.636 623 A CB -0.872 18.139 19.000 0.017 0.000 0.815 623 A HN 0.993 nan 8.150 nan 0.000 0.449 624 W N 0.901 122.161 121.300 -0.068 0.000 2.341 624 W HA -0.238 4.406 4.660 -0.027 0.000 0.283 624 W C 1.297 177.844 176.519 0.047 0.000 1.215 624 W CA 1.250 58.610 57.345 0.025 0.000 1.211 624 W CB -0.964 28.544 29.460 0.080 0.000 1.131 624 W HN 0.694 nan 8.180 nan 0.000 0.552 625 Q N -0.647 118.606 119.800 -0.912 0.000 2.198 625 Q HA 0.117 4.440 4.340 -0.029 0.000 0.209 625 Q C 0.827 176.646 176.000 -0.302 0.000 0.848 625 Q CA 0.148 55.532 55.803 -0.698 0.000 0.974 625 Q CB -0.912 27.101 28.738 -1.209 0.000 1.115 625 Q HN 0.474 nan 8.270 nan 0.000 0.494 626 H N 1.226 120.180 119.070 -0.193 0.000 2.539 626 H HA 0.079 4.618 4.556 -0.029 0.000 0.267 626 H C -0.152 175.180 175.328 0.007 0.000 0.982 626 H CA 0.532 56.578 56.048 -0.004 0.000 1.146 626 H CB 0.727 30.486 29.762 -0.005 0.000 1.382 626 H HN 0.331 nan 8.280 nan 0.000 0.577 627 T N -0.795 113.800 114.554 0.068 0.000 2.906 627 T HA 0.395 4.728 4.350 -0.029 0.000 0.302 627 T C -0.607 174.066 174.700 -0.044 0.000 1.002 627 T CA -1.028 61.072 62.100 -0.001 0.000 0.988 627 T CB 2.146 71.018 68.868 0.008 0.000 0.972 627 T HN 0.126 nan 8.240 nan 0.000 0.447 628 Q N 2.926 122.668 119.800 -0.097 0.000 2.337 628 Q HA 0.566 4.888 4.340 -0.029 0.000 0.270 628 Q C -0.907 175.045 176.000 -0.080 0.000 1.043 628 Q CA -0.881 54.853 55.803 -0.115 0.000 0.794 628 Q CB 2.889 31.418 28.738 -0.348 0.000 1.281 628 Q HN 0.662 nan 8.270 nan 0.000 0.446 629 L N 2.495 123.663 121.223 -0.092 0.000 2.322 629 L HA 0.483 4.806 4.340 -0.029 0.000 0.279 629 L C -0.458 176.315 176.870 -0.163 0.000 1.036 629 L CA -0.783 53.877 54.840 -0.300 0.000 0.807 629 L CB 0.363 42.064 42.059 -0.597 0.000 1.226 629 L HN 0.709 nan 8.230 nan 0.000 0.433 630 F N -0.077 120.013 119.950 0.234 0.000 3.080 630 F HA -0.205 4.304 4.527 -0.030 0.000 0.292 630 F C 0.987 176.884 175.800 0.160 0.000 0.891 630 F CA 0.256 58.363 58.000 0.177 0.000 1.086 630 F CB -1.813 37.319 39.000 0.219 0.000 1.095 630 F HN 0.607 nan 8.300 nan 0.000 0.633 631 R N 1.648 122.298 120.500 0.249 0.000 2.502 631 R HA 0.245 4.567 4.340 -0.029 0.000 0.292 631 R C 0.185 176.604 176.300 0.198 0.000 0.998 631 R CA 0.463 56.707 56.100 0.240 0.000 1.056 631 R CB 0.569 30.943 30.300 0.123 0.000 0.939 631 R HN 0.608 nan 8.270 nan 0.000 0.411 632 Q N 2.683 122.604 119.800 0.202 0.000 2.353 632 Q HA 0.147 4.470 4.340 -0.029 0.000 0.275 632 Q C -1.482 174.592 176.000 0.125 0.000 1.029 632 Q CA -0.549 55.334 55.803 0.133 0.000 0.848 632 Q CB 2.150 30.948 28.738 0.100 0.000 1.390 632 Q HN 0.669 nan 8.270 nan 0.000 0.401 633 S N 2.484 118.242 115.700 0.097 0.000 2.562 633 S HA 0.154 4.606 4.470 -0.029 0.000 0.281 633 S C 1.135 175.772 174.600 0.061 0.000 1.333 633 S CA -0.218 58.035 58.200 0.089 0.000 1.052 633 S CB 0.316 63.561 63.200 0.074 0.000 0.884 633 S HN 0.674 nan 8.310 nan 0.000 0.506 634 L N 3.880 125.138 121.223 0.058 0.000 2.456 634 L HA -0.024 4.298 4.340 -0.029 0.000 0.224 634 L C 1.406 178.289 176.870 0.022 0.000 1.148 634 L CA 0.519 55.380 54.840 0.034 0.000 0.825 634 L CB -0.417 41.660 42.059 0.031 0.000 0.937 634 L HN 0.620 nan 8.230 nan 0.000 0.450 635 N N -0.705 118.012 118.700 0.029 0.000 2.322 635 N HA -0.012 4.711 4.740 -0.029 0.000 0.194 635 N C 0.037 175.555 175.510 0.013 0.000 1.126 635 N CA 0.275 53.336 53.050 0.020 0.000 0.845 635 N CB 0.110 38.613 38.487 0.026 0.000 0.976 635 N HN 0.193 nan 8.380 nan 0.000 0.475 636 D N 0.426 120.834 120.400 0.012 0.000 2.329 636 D HA 0.079 4.701 4.640 -0.029 0.000 0.232 636 D C 0.871 177.164 176.300 -0.013 0.000 1.088 636 D CA -0.351 53.652 54.000 0.004 0.000 0.835 636 D CB 1.073 41.881 40.800 0.014 0.000 1.078 636 D HN 0.003 nan 8.370 nan 0.000 0.495 637 S N 2.155 117.844 115.700 -0.019 0.000 2.607 637 S HA 0.129 4.581 4.470 -0.029 0.000 0.224 637 S C 1.096 175.669 174.600 -0.046 0.000 0.969 637 S CA -0.192 57.989 58.200 -0.031 0.000 0.927 637 S CB -0.381 62.803 63.200 -0.026 0.000 0.772 637 S HN 0.452 nan 8.310 nan 0.000 0.533 638 G N 1.081 109.854 108.800 -0.045 0.000 2.272 638 G HA2 0.255 4.198 3.960 -0.029 0.000 0.247 638 G HA3 0.255 4.198 3.960 -0.029 0.000 0.247 638 G C 0.069 174.913 174.900 -0.094 0.000 1.272 638 G CA -0.515 44.550 45.100 -0.059 0.000 0.921 638 G HN 0.633 nan 8.290 nan 0.000 0.495 639 E N 1.203 121.339 120.200 -0.108 0.000 2.685 639 E HA 0.049 4.381 4.350 -0.029 0.000 0.208 639 E C 0.247 176.747 176.600 -0.168 0.000 0.996 639 E CA -0.255 56.053 56.400 -0.153 0.000 1.054 639 E CB 0.328 29.950 29.700 -0.131 0.000 1.075 639 E HN 0.637 nan 8.360 nan 0.000 0.460 640 N N -1.085 117.528 118.700 -0.146 0.000 2.475 640 N HA 0.036 4.758 4.740 -0.029 0.000 0.272 640 N C 1.064 176.499 175.510 -0.125 0.000 1.482 640 N CA -0.196 52.779 53.050 -0.126 0.000 0.863 640 N CB 0.023 38.464 38.487 -0.078 0.000 1.400 640 N HN 0.079 nan 8.380 nan 0.000 0.489 641 G N 0.214 108.915 108.800 -0.164 0.000 2.450 641 G HA2 -0.046 3.896 3.960 -0.029 0.000 0.220 641 G HA3 -0.046 3.896 3.960 -0.029 0.000 0.220 641 G C 0.205 175.016 174.900 -0.148 0.000 1.130 641 G CA 0.813 45.848 45.100 -0.109 0.000 0.760 641 G HN 0.388 nan 8.290 nan 0.000 0.557 642 L N -0.377 120.660 121.223 -0.310 0.000 2.386 642 L HA 0.653 4.976 4.340 -0.029 0.000 0.271 642 L C -1.232 175.530 176.870 -0.180 0.000 0.993 642 L CA -0.883 53.803 54.840 -0.257 0.000 0.819 642 L CB 2.370 44.168 42.059 -0.434 0.000 1.294 642 L HN 0.016 nan 8.230 nan 0.000 0.414 643 E N 5.472 125.585 120.200 -0.146 0.000 2.275 643 E HA 0.527 4.859 4.350 -0.029 0.000 0.270 643 E C -1.442 175.082 176.600 -0.127 0.000 0.882 643 E CA -0.486 55.857 56.400 -0.096 0.000 0.758 643 E CB 2.567 32.234 29.700 -0.055 0.000 1.195 643 E HN 0.523 nan 8.360 nan 0.000 0.419 644 I N 4.465 124.960 120.570 -0.125 0.000 2.439 644 I HA 0.419 4.572 4.170 -0.029 0.000 0.285 644 I C -0.630 175.357 176.117 -0.218 0.000 1.021 644 I CA -0.530 60.692 61.300 -0.130 0.000 1.091 644 I CB 1.310 39.282 38.000 -0.048 0.000 1.242 644 I HN 0.331 nan 8.210 nan 0.000 0.439 645 I N 7.436 127.852 120.570 -0.256 0.000 2.410 645 I HA 0.508 4.660 4.170 -0.029 0.000 0.286 645 I C -0.666 175.298 176.117 -0.255 0.000 1.009 645 I CA -0.492 60.599 61.300 -0.349 0.000 1.111 645 I CB 1.807 39.526 38.000 -0.469 0.000 1.262 645 I HN 0.387 nan 8.210 nan 0.000 0.443 646 I N 5.346 125.743 120.570 -0.287 0.000 2.447 646 I HA 0.320 4.472 4.170 -0.029 0.000 0.287 646 I C 0.258 175.897 176.117 -0.797 0.000 1.023 646 I CA -0.470 60.542 61.300 -0.479 0.000 1.083 646 I CB 2.371 40.017 38.000 -0.589 0.000 1.245 646 I HN 0.568 nan 8.210 nan 0.000 0.434 647 T N 2.112 116.259 114.554 -0.677 0.000 2.934 647 T HA 0.767 5.100 4.350 -0.029 0.000 0.283 647 T C -0.565 173.649 174.700 -0.810 0.000 1.005 647 T CA -0.445 61.268 62.100 -0.645 0.000 1.041 647 T CB 1.416 70.134 68.868 -0.251 0.000 1.042 647 T HN 0.249 nan 8.240 nan 0.000 0.505 648 F N -0.140 119.837 119.950 0.045 0.000 2.650 648 F HA 0.659 5.169 4.527 -0.029 0.000 0.320 648 F C 0.249 176.081 175.800 0.054 0.000 1.091 648 F CA -1.292 56.746 58.000 0.063 0.000 0.962 648 F CB 1.822 40.876 39.000 0.091 0.000 1.363 648 F HN 0.497 nan 8.300 nan 0.000 0.482 649 N N -0.544 118.324 118.700 0.281 0.000 2.697 649 N HA 0.255 4.978 4.740 -0.029 0.000 0.272 649 N C -1.846 173.747 175.510 0.138 0.000 1.381 649 N CA -0.672 52.477 53.050 0.165 0.000 0.797 649 N CB 1.590 40.143 38.487 0.110 0.000 1.523 649 N HN 0.501 nan 8.380 nan 0.000 0.518 650 D N 0.862 121.316 120.400 0.090 0.000 2.399 650 D HA 0.184 4.807 4.640 -0.029 0.000 0.241 650 D C 0.060 176.395 176.300 0.058 0.000 1.133 650 D CA 0.051 54.088 54.000 0.062 0.000 0.890 650 D CB 0.897 41.724 40.800 0.045 0.000 1.201 650 D HN 0.268 nan 8.370 nan 0.000 0.432 651 L N 0.000 121.249 121.223 0.043 0.000 2.949 651 L HA 0.000 4.323 4.340 -0.029 0.000 0.249 651 L CA 0.000 54.864 54.840 0.040 0.000 0.813 651 L CB 0.000 42.080 42.059 0.035 0.000 0.961 651 L HN 0.000 nan 8.230 nan 0.000 0.502