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 2i74_1_B 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 0.000 176.545 176.600 -0.092 0.000 1.382 472 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 472 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 473 R N 1.570 122.009 120.500 -0.102 0.000 2.698 473 R HA 0.252 4.628 4.340 0.060 0.000 0.266 473 R C 0.233 176.454 176.300 -0.131 0.000 1.026 473 R CA -0.256 55.777 56.100 -0.111 0.000 1.102 473 R CB 0.816 31.044 30.300 -0.119 0.000 0.978 473 R HN -0.006 nan 8.270 nan 0.000 0.436 474 K N 2.208 122.537 120.400 -0.118 0.000 2.416 474 K HA -0.019 4.336 4.320 0.060 0.000 0.283 474 K C -0.753 175.758 176.600 -0.148 0.000 1.037 474 K CA 0.078 56.294 56.287 -0.118 0.000 0.995 474 K CB 0.618 33.064 32.500 -0.091 0.000 0.938 474 K HN 0.614 nan 8.250 nan 0.000 0.475 475 E N 4.438 124.527 120.200 -0.184 0.000 2.229 475 E HA 0.140 4.525 4.350 0.060 0.000 0.283 475 E C -0.363 176.223 176.600 -0.024 0.000 1.030 475 E CA -0.651 55.610 56.400 -0.233 0.000 0.836 475 E CB 0.910 30.244 29.700 -0.610 0.000 1.068 475 E HN 0.398 nan 8.360 nan 0.000 0.401 476 I N 3.830 124.414 120.570 0.023 0.000 2.342 476 I HA 0.202 4.408 4.170 0.060 0.000 0.291 476 I C -0.309 175.834 176.117 0.042 0.000 1.010 476 I CA -0.670 60.600 61.300 -0.050 0.000 1.308 476 I CB 0.612 38.495 38.000 -0.195 0.000 1.400 476 I HN 0.414 nan 8.210 nan 0.000 0.488 477 L N 7.854 129.016 121.223 -0.102 0.000 2.372 477 L HA 0.525 4.901 4.340 0.060 0.000 0.274 477 L C -1.011 175.682 176.870 -0.294 0.000 0.988 477 L CA -0.180 54.557 54.840 -0.170 0.000 0.833 477 L CB 1.037 43.039 42.059 -0.095 0.000 1.236 477 L HN 0.201 nan 8.230 nan 0.000 0.410 478 F N 6.032 125.886 119.950 -0.160 0.000 2.506 478 F HA 0.409 4.972 4.527 0.060 0.000 0.371 478 F C 0.400 176.136 175.800 -0.107 0.000 1.078 478 F CA 0.363 58.328 58.000 -0.059 0.000 1.195 478 F CB 0.405 39.433 39.000 0.045 0.000 1.099 478 F HN 0.289 nan 8.300 nan 0.000 0.548 479 I N 5.218 125.836 120.570 0.079 0.000 2.569 479 I HA 0.329 4.535 4.170 0.060 0.000 0.296 479 I C -2.179 173.968 176.117 0.050 0.000 1.028 479 I CA -2.490 58.815 61.300 0.009 0.000 1.082 479 I CB 2.056 40.042 38.000 -0.023 0.000 1.264 479 I HN 0.331 nan 8.210 nan 0.000 0.429 480 P HA 0.018 nan 4.420 nan 0.000 0.263 480 P C -0.188 177.142 177.300 0.050 0.000 1.195 480 P CA -0.017 63.086 63.100 0.005 0.000 0.762 480 P CB 0.467 32.029 31.700 -0.229 0.000 0.799 481 S N 2.450 118.228 115.700 0.129 0.000 2.634 481 S HA 0.102 4.607 4.470 0.060 0.000 0.261 481 S C 1.264 175.904 174.600 0.066 0.000 1.271 481 S CA -0.396 57.866 58.200 0.103 0.000 0.985 481 S CB 0.655 63.938 63.200 0.139 0.000 0.968 481 S HN 0.359 nan 8.310 nan 0.000 0.568 482 E N 1.093 121.325 120.200 0.053 0.000 2.077 482 E HA -0.121 4.265 4.350 0.060 0.000 0.193 482 E C 1.774 178.402 176.600 0.046 0.000 0.989 482 E CA 1.144 57.566 56.400 0.037 0.000 0.800 482 E CB -0.685 29.033 29.700 0.031 0.000 0.746 482 E HN 0.643 nan 8.360 nan 0.000 0.452 483 N N 1.047 119.784 118.700 0.061 0.000 2.120 483 N HA -0.134 4.642 4.740 0.060 0.000 0.188 483 N C 1.634 177.197 175.510 0.088 0.000 1.024 483 N CA 0.991 54.082 53.050 0.067 0.000 0.852 483 N CB -0.163 38.364 38.487 0.067 0.000 1.003 483 N HN 0.318 nan 8.380 nan 0.000 0.424 484 E N 0.421 120.691 120.200 0.117 0.000 2.150 484 E HA -0.056 4.330 4.350 0.060 0.000 0.193 484 E C 1.671 178.337 176.600 0.109 0.000 0.985 484 E CA 0.742 57.241 56.400 0.165 0.000 0.814 484 E CB 0.068 29.922 29.700 0.258 0.000 0.752 484 E HN 0.347 nan 8.360 nan 0.000 0.466 485 K N 0.466 120.890 120.400 0.039 0.000 2.097 485 K HA -0.113 4.242 4.320 0.060 0.000 0.206 485 K C 2.072 178.691 176.600 0.032 0.000 1.049 485 K CA 0.961 57.245 56.287 -0.005 0.000 0.933 485 K CB -0.051 32.437 32.500 -0.020 0.000 0.717 485 K HN 0.132 nan 8.250 nan 0.000 0.442 486 I N 0.934 121.531 120.570 0.046 0.000 2.133 486 I HA -0.272 3.933 4.170 0.060 0.000 0.238 486 I C 2.555 178.712 176.117 0.067 0.000 1.074 486 I CA 1.491 62.820 61.300 0.049 0.000 1.342 486 I CB -0.333 37.693 38.000 0.044 0.000 1.053 486 I HN 0.172 nan 8.210 nan 0.000 0.404 487 S N -0.093 115.658 115.700 0.085 0.000 2.481 487 S HA -0.101 4.404 4.470 0.060 0.000 0.231 487 S C 1.032 175.708 174.600 0.125 0.000 0.996 487 S CA 0.301 58.557 58.200 0.093 0.000 0.942 487 S CB -0.008 63.247 63.200 0.093 0.000 0.768 487 S HN 0.313 nan 8.310 nan 0.000 0.520 488 K N 0.175 120.684 120.400 0.182 0.000 3.230 488 K HA -0.157 4.198 4.320 0.060 0.000 0.285 488 K C -0.437 176.368 176.600 0.341 0.000 1.196 488 K CA 1.469 57.926 56.287 0.284 0.000 0.838 488 K CB -2.489 30.122 32.500 0.185 0.000 1.262 488 K HN 0.923 nan 8.250 nan 0.000 0.492 489 Q N -0.985 119.016 119.800 0.336 0.000 2.418 489 Q HA 0.774 5.150 4.340 0.060 0.000 0.282 489 Q C -0.938 175.292 176.000 0.383 0.000 1.044 489 Q CA -1.040 54.902 55.803 0.231 0.000 0.813 489 Q CB 1.472 30.246 28.738 0.059 0.000 1.428 489 Q HN 0.092 nan 8.270 nan 0.000 0.402 490 F N 0.899 120.926 119.950 0.130 0.000 2.556 490 F HA 0.664 5.227 4.527 0.060 0.000 0.314 490 F C -1.607 174.217 175.800 0.039 0.000 1.106 490 F CA -0.485 57.607 58.000 0.153 0.000 0.911 490 F CB 1.921 41.074 39.000 0.255 0.000 1.190 490 F HN 0.830 nan 8.300 nan 0.000 0.448 491 H N 6.675 125.265 119.070 -0.801 0.000 3.149 491 H HA 0.569 5.160 4.556 0.059 0.000 0.334 491 H C -2.247 172.645 175.328 -0.727 0.000 1.000 491 H CA -0.926 54.775 56.048 -0.578 0.000 1.415 491 H CB 1.685 31.279 29.762 -0.280 0.000 1.819 491 H HN 0.771 nan 8.280 nan 0.000 0.486 492 L N 5.157 126.132 121.223 -0.415 0.000 2.410 492 L HA 0.566 4.941 4.340 0.060 0.000 0.270 492 L C -1.255 175.546 176.870 -0.115 0.000 0.983 492 L CA -0.359 54.268 54.840 -0.354 0.000 0.822 492 L CB 1.735 43.553 42.059 -0.402 0.000 1.285 492 L HN 0.628 nan 8.230 nan 0.000 0.409 493 R N 3.411 123.867 120.500 -0.073 0.000 2.686 493 R HA 0.492 4.868 4.340 0.060 0.000 0.286 493 R C -1.883 174.434 176.300 0.028 0.000 0.969 493 R CA -0.759 55.306 56.100 -0.057 0.000 0.898 493 R CB 2.246 32.462 30.300 -0.139 0.000 1.183 493 R HN 0.606 nan 8.270 nan 0.000 0.456 494 Y N 1.095 121.268 120.300 -0.213 0.000 2.409 494 Y HA 0.355 4.941 4.550 0.060 0.000 0.343 494 Y C -1.262 174.415 175.900 -0.372 0.000 0.973 494 Y CA -1.083 56.768 58.100 -0.415 0.000 1.064 494 Y CB 1.828 39.877 38.460 -0.686 0.000 1.207 494 Y HN 0.593 nan 8.280 nan 0.000 0.452 495 D N 4.920 124.594 120.400 -1.210 0.000 2.408 495 D HA 0.205 4.881 4.640 0.060 0.000 0.243 495 D C 0.369 176.007 176.300 -1.103 0.000 1.075 495 D CA -0.396 53.071 54.000 -0.888 0.000 0.832 495 D CB 1.326 41.850 40.800 -0.459 0.000 1.162 495 D HN 0.621 nan 8.370 nan 0.000 0.515 496 I N 3.974 124.174 120.570 -0.618 0.000 2.353 496 I HA -0.105 4.100 4.170 0.060 0.000 0.248 496 I C 1.413 177.465 176.117 -0.108 0.000 1.119 496 I CA 1.231 62.396 61.300 -0.226 0.000 1.417 496 I CB 0.203 38.270 38.000 0.111 0.000 1.078 496 I HN 0.461 nan 8.210 nan 0.000 0.421 497 V N 0.956 120.801 119.914 -0.116 0.000 2.323 497 V HA -0.184 3.972 4.120 0.060 0.000 0.244 497 V C 2.550 178.615 176.094 -0.048 0.000 1.041 497 V CA 1.884 64.156 62.300 -0.047 0.000 1.025 497 V CB -0.782 31.020 31.823 -0.034 0.000 0.656 497 V HN 0.354 nan 8.190 nan 0.000 0.451 498 R N -0.172 120.267 120.500 -0.101 0.000 2.189 498 R HA -0.058 4.318 4.340 0.060 0.000 0.218 498 R C 0.772 177.049 176.300 -0.038 0.000 1.074 498 R CA 0.778 56.838 56.100 -0.068 0.000 0.991 498 R CB -0.259 29.986 30.300 -0.091 0.000 0.883 498 R HN 0.500 nan 8.270 nan 0.000 0.457 499 D N 0.809 121.155 120.400 -0.090 0.000 2.746 499 D HA -0.170 4.506 4.640 0.060 0.000 0.241 499 D C -0.881 175.504 176.300 0.142 0.000 1.140 499 D CA 1.015 55.070 54.000 0.092 0.000 0.707 499 D CB -0.589 40.355 40.800 0.240 0.000 1.034 499 D HN 0.537 nan 8.370 nan 0.000 0.423 500 R N -0.261 120.205 120.500 -0.057 0.000 2.680 500 R HA 0.558 4.934 4.340 0.060 0.000 0.269 500 R C -1.205 175.090 176.300 -0.008 0.000 1.026 500 R CA -0.969 55.181 56.100 0.083 0.000 0.889 500 R CB 0.737 31.074 30.300 0.062 0.000 1.241 500 R HN -0.043 nan 8.270 nan 0.000 0.463 501 Y N 1.651 122.113 120.300 0.270 0.000 2.352 501 Y HA 0.500 5.088 4.550 0.064 0.000 0.326 501 Y C 0.331 176.284 175.900 0.089 0.000 1.166 501 Y CA -0.765 57.464 58.100 0.215 0.000 1.182 501 Y CB 1.507 40.149 38.460 0.304 0.000 1.216 501 Y HN 0.352 nan 8.280 nan 0.000 0.474 502 I N 2.966 123.631 120.570 0.158 0.000 2.362 502 I HA 0.347 4.553 4.170 0.060 0.000 0.289 502 I C -0.041 176.075 176.117 -0.002 0.000 0.994 502 I CA -0.732 60.600 61.300 0.054 0.000 1.158 502 I CB 1.470 39.444 38.000 -0.042 0.000 1.315 502 I HN 0.475 nan 8.210 nan 0.000 0.451 503 R N 5.741 126.249 120.500 0.013 0.000 2.891 503 R HA 0.245 4.621 4.340 0.060 0.000 0.248 503 R C 0.637 176.862 176.300 -0.125 0.000 1.439 503 R CA -0.174 55.885 56.100 -0.070 0.000 1.288 503 R CB 0.351 30.688 30.300 0.062 0.000 1.212 503 R HN 0.662 nan 8.270 nan 0.000 0.605 504 V N 1.599 121.368 119.914 -0.242 0.000 2.324 504 V HA -0.317 3.839 4.120 0.060 0.000 0.250 504 V C 2.082 178.089 176.094 -0.145 0.000 1.060 504 V CA 2.375 64.520 62.300 -0.260 0.000 1.042 504 V CB -0.469 31.012 31.823 -0.570 0.000 0.650 504 V HN 0.810 nan 8.190 nan 0.000 0.450 505 S N -0.773 114.849 115.700 -0.129 0.000 2.555 505 S HA -0.080 4.426 4.470 0.060 0.000 0.230 505 S C 0.885 175.503 174.600 0.030 0.000 0.978 505 S CA 1.009 59.198 58.200 -0.019 0.000 0.934 505 S CB -0.240 62.965 63.200 0.009 0.000 0.766 505 S HN 0.627 nan 8.310 nan 0.000 0.533 506 D N 1.619 122.032 120.400 0.022 0.000 2.795 506 D HA 0.332 5.008 4.640 0.060 0.000 0.335 506 D C -0.565 175.759 176.300 0.039 0.000 1.262 506 D CA -0.497 53.539 54.000 0.060 0.000 0.885 506 D CB -1.308 39.557 40.800 0.108 0.000 1.047 506 D HN 0.313 nan 8.370 nan 0.000 0.500 507 N N 1.974 120.687 118.700 0.021 0.000 2.725 507 N HA -0.261 4.514 4.740 0.060 0.000 0.249 507 N C -0.561 174.952 175.510 0.005 0.000 1.103 507 N CA 0.316 53.374 53.050 0.014 0.000 0.707 507 N CB -0.619 37.882 38.487 0.024 0.000 1.043 507 N HN 0.334 nan 8.380 nan 0.000 0.553 508 N N -1.813 116.880 118.700 -0.012 0.000 2.747 508 N HA -0.140 4.636 4.740 0.060 0.000 0.249 508 N C -0.789 174.729 175.510 0.013 0.000 1.107 508 N CA 1.584 54.622 53.050 -0.021 0.000 0.707 508 N CB -1.568 36.903 38.487 -0.026 0.000 1.054 508 N HN 0.377 nan 8.380 nan 0.000 0.555 509 T N 1.199 115.775 114.554 0.037 0.000 2.908 509 T HA -0.032 4.353 4.350 0.060 0.000 0.301 509 T C 0.821 175.575 174.700 0.090 0.000 1.019 509 T CA -0.049 62.091 62.100 0.067 0.000 1.152 509 T CB 0.559 69.481 68.868 0.091 0.000 0.966 509 T HN 0.240 nan 8.240 nan 0.000 0.540 510 N N 3.334 122.089 118.700 0.092 0.000 2.498 510 N HA 0.297 5.073 4.740 0.060 0.000 0.287 510 N C -1.016 174.591 175.510 0.161 0.000 1.097 510 N CA -0.390 52.731 53.050 0.119 0.000 0.973 510 N CB 0.679 39.217 38.487 0.085 0.000 1.153 510 N HN 0.502 nan 8.380 nan 0.000 0.472 511 I N 1.940 122.656 120.570 0.242 0.000 2.468 511 I HA 0.091 4.297 4.170 0.060 0.000 0.284 511 I C -0.169 176.148 176.117 0.334 0.000 1.038 511 I CA -0.578 60.887 61.300 0.275 0.000 1.083 511 I CB 1.766 39.961 38.000 0.325 0.000 1.223 511 I HN 0.355 nan 8.210 nan 0.000 0.443 512 S N 4.495 120.328 115.700 0.222 0.000 2.505 512 S HA 0.611 5.117 4.470 0.060 0.000 0.276 512 S C 0.406 175.143 174.600 0.229 0.000 1.274 512 S CA -0.118 58.203 58.200 0.202 0.000 1.053 512 S CB 1.001 64.276 63.200 0.125 0.000 0.919 512 S HN 1.026 nan 8.310 nan 0.000 0.490 513 G N 3.708 112.680 108.800 0.287 0.000 3.190 513 G HA2 -0.141 3.855 3.960 0.060 0.000 0.686 513 G HA3 -0.141 3.855 3.960 0.060 0.000 0.686 513 G C 0.431 175.534 174.900 0.337 0.000 1.033 513 G CA -0.317 44.936 45.100 0.255 0.000 0.797 513 G HN 0.856 nan 8.290 nan 0.000 0.567 514 W N 2.253 123.738 121.300 0.307 0.000 2.342 514 W HA -0.156 4.543 4.660 0.065 0.000 0.297 514 W C 1.703 178.409 176.519 0.311 0.000 1.213 514 W CA 1.964 59.401 57.345 0.153 0.000 1.251 514 W CB -0.783 28.642 29.460 -0.059 0.000 1.136 514 W HN 0.805 nan 8.180 nan 0.000 0.526 515 E N 0.853 120.563 120.200 -0.817 0.000 2.265 515 E HA -0.209 4.177 4.350 0.060 0.000 0.196 515 E C 1.129 177.592 176.600 -0.230 0.000 0.996 515 E CA 0.999 56.920 56.400 -0.798 0.000 0.832 515 E CB -1.167 27.884 29.700 -1.081 0.000 0.756 515 E HN 0.336 nan 8.360 nan 0.000 0.491 516 N N 0.831 119.507 118.700 -0.041 0.000 2.383 516 N HA 0.029 4.805 4.740 0.060 0.000 0.192 516 N C 1.187 176.702 175.510 0.008 0.000 1.141 516 N CA 0.836 53.888 53.050 0.003 0.000 0.851 516 N CB 0.696 39.209 38.487 0.043 0.000 0.976 516 N HN 0.391 nan 8.380 nan 0.000 0.465 517 G N -0.456 108.386 108.800 0.070 0.000 3.192 517 G HA2 0.163 4.158 3.960 0.060 0.000 0.239 517 G HA3 0.163 4.158 3.960 0.060 0.000 0.239 517 G C 0.216 175.238 174.900 0.204 0.000 1.084 517 G CA -0.025 45.057 45.100 -0.029 0.000 0.784 517 G HN 0.003 nan 8.290 nan 0.000 0.540 518 V N 1.196 121.132 119.914 0.037 0.000 2.546 518 V HA 0.180 4.336 4.120 0.060 0.000 0.284 518 V C 0.947 177.013 176.094 -0.047 0.000 1.050 518 V CA -0.897 61.307 62.300 -0.159 0.000 0.981 518 V CB 1.660 33.370 31.823 -0.188 0.000 0.990 518 V HN 0.471 nan 8.190 nan 0.000 0.474 519 W N 5.186 126.344 121.300 -0.237 0.000 2.417 519 W HA 0.079 4.774 4.660 0.058 0.000 0.322 519 W C 0.354 176.809 176.519 -0.106 0.000 1.166 519 W CA 0.504 57.758 57.345 -0.152 0.000 1.296 519 W CB 0.301 29.689 29.460 -0.120 0.000 1.198 519 W HN 0.387 nan 8.180 nan 0.000 0.457 520 K N 0.400 120.655 120.400 -0.241 0.000 2.375 520 K HA 0.421 4.777 4.320 0.060 0.000 0.249 520 K C -0.427 176.167 176.600 -0.011 0.000 0.942 520 K CA -0.644 55.494 56.287 -0.249 0.000 0.806 520 K CB 2.560 34.892 32.500 -0.281 0.000 1.227 520 K HN 0.124 nan 8.250 nan 0.000 0.430 521 M N -0.534 119.079 119.600 0.022 0.000 2.721 521 M HA 0.607 5.123 4.480 0.060 0.000 0.271 521 M C -1.671 174.710 176.300 0.135 0.000 1.259 521 M CA -0.910 54.462 55.300 0.120 0.000 0.835 521 M CB 2.480 35.126 32.600 0.075 0.000 1.689 521 M HN 0.357 nan 8.290 nan 0.000 0.470 522 E N -0.096 120.211 120.200 0.179 0.000 2.307 522 E HA 0.523 4.909 4.350 0.060 0.000 0.280 522 E C -1.126 175.567 176.600 0.154 0.000 0.900 522 E CA 0.013 56.494 56.400 0.135 0.000 0.790 522 E CB 1.723 31.489 29.700 0.110 0.000 1.261 522 E HN 0.833 nan 8.360 nan 0.000 0.405 523 S N 2.862 118.646 115.700 0.139 0.000 3.698 523 S HA -0.148 4.358 4.470 0.060 0.000 0.338 523 S C -0.025 174.699 174.600 0.206 0.000 1.089 523 S CA 0.709 58.997 58.200 0.147 0.000 0.991 523 S CB -1.296 61.977 63.200 0.122 0.000 0.909 523 S HN 0.505 nan 8.310 nan 0.000 0.485 524 I N 1.585 122.306 120.570 0.252 0.000 2.525 524 I HA 0.759 4.965 4.170 0.060 0.000 0.301 524 I C 0.195 176.567 176.117 0.424 0.000 0.992 524 I CA -0.570 60.880 61.300 0.250 0.000 1.162 524 I CB 1.583 39.656 38.000 0.121 0.000 1.332 524 I HN 0.382 nan 8.210 nan 0.000 0.458 525 F N 3.442 123.413 119.950 0.036 0.000 2.662 525 F HA 0.624 5.190 4.527 0.065 0.000 0.312 525 F C -0.699 175.040 175.800 -0.102 0.000 1.113 525 F CA -1.291 56.769 58.000 0.099 0.000 0.951 525 F CB 1.637 40.726 39.000 0.147 0.000 1.344 525 F HN 0.341 nan 8.300 nan 0.000 0.462 526 R N 2.875 123.285 120.500 -0.151 0.000 2.198 526 R HA 0.353 4.729 4.340 0.060 0.000 0.339 526 R C -1.182 174.916 176.300 -0.338 0.000 1.020 526 R CA -0.702 55.198 56.100 -0.334 0.000 0.864 526 R CB 0.842 31.104 30.300 -0.063 0.000 1.105 526 R HN 0.698 nan 8.270 nan 0.000 0.463 527 K N 3.405 123.397 120.400 -0.679 0.000 2.201 527 K HA 0.233 4.589 4.320 0.060 0.000 0.278 527 K C -1.365 174.973 176.600 -0.436 0.000 1.027 527 K CA -0.455 55.499 56.287 -0.554 0.000 0.909 527 K CB 1.620 33.665 32.500 -0.758 0.000 1.062 527 K HN 0.281 nan 8.250 nan 0.000 0.465 528 V N 5.023 124.843 119.914 -0.157 0.000 2.357 528 V HA 0.261 4.417 4.120 0.060 0.000 0.284 528 V C -0.484 175.601 176.094 -0.016 0.000 1.018 528 V CA -0.760 61.487 62.300 -0.089 0.000 0.841 528 V CB 1.321 33.144 31.823 0.001 0.000 0.991 528 V HN 0.795 nan 8.190 nan 0.000 0.437 529 E N 4.772 124.980 120.200 0.013 0.000 2.052 529 E HA 0.236 4.622 4.350 0.060 0.000 0.283 529 E C 0.216 176.888 176.600 0.120 0.000 1.071 529 E CA -0.499 55.984 56.400 0.138 0.000 0.851 529 E CB 0.944 30.819 29.700 0.290 0.000 1.066 529 E HN 0.427 nan 8.360 nan 0.000 0.396 530 K N 2.360 122.811 120.400 0.084 0.000 2.366 530 K HA -0.094 4.262 4.320 0.060 0.000 0.198 530 K C 1.004 177.611 176.600 0.012 0.000 1.044 530 K CA 0.756 57.072 56.287 0.048 0.000 0.973 530 K CB 0.106 32.627 32.500 0.035 0.000 0.767 530 K HN 0.529 nan 8.250 nan 0.000 0.475 531 D N -0.405 119.984 120.400 -0.017 0.000 2.110 531 D HA -0.161 4.515 4.640 0.060 0.000 0.202 531 D C 1.652 177.815 176.300 -0.228 0.000 0.975 531 D CA 0.839 54.731 54.000 -0.180 0.000 0.839 531 D CB -0.876 39.734 40.800 -0.316 0.000 0.996 531 D HN 0.244 nan 8.370 nan 0.000 0.464 532 W N 0.197 121.521 121.300 0.039 0.000 2.905 532 W HA 0.217 4.895 4.660 0.029 0.000 0.251 532 W C 0.093 176.639 176.519 0.044 0.000 1.305 532 W CA -0.199 57.171 57.345 0.042 0.000 1.465 532 W CB -0.522 28.968 29.460 0.051 0.000 1.122 532 W HN -0.137 nan 8.180 nan 0.000 0.659 533 N N 0.527 119.353 118.700 0.211 0.000 2.708 533 N HA -0.162 4.614 4.740 0.060 0.000 0.255 533 N C -0.797 174.811 175.510 0.163 0.000 1.046 533 N CA 0.894 54.030 53.050 0.143 0.000 0.715 533 N CB -1.078 37.470 38.487 0.102 0.000 0.895 533 N HN -0.096 nan 8.380 nan 0.000 0.545 534 M N -0.370 119.342 119.600 0.185 0.000 2.644 534 M HA 0.622 5.138 4.480 0.060 0.000 0.304 534 M C -0.070 176.282 176.300 0.086 0.000 1.215 534 M CA -0.919 54.488 55.300 0.178 0.000 0.871 534 M CB 1.958 34.718 32.600 0.267 0.000 1.740 534 M HN -0.098 nan 8.290 nan 0.000 0.464 535 V N 3.388 123.352 119.914 0.083 0.000 2.876 535 V HA 0.889 5.045 4.120 0.060 0.000 0.312 535 V C -2.050 174.084 176.094 0.066 0.000 1.085 535 V CA -0.244 62.020 62.300 -0.061 0.000 0.945 535 V CB 2.466 34.282 31.823 -0.011 0.000 1.017 535 V HN 0.905 nan 8.190 nan 0.000 0.428 536 Y N 3.234 123.535 120.300 0.001 0.000 2.702 536 Y HA 0.673 5.251 4.550 0.046 0.000 0.336 536 Y C -1.590 174.232 175.900 -0.131 0.000 1.203 536 Y CA -1.567 56.526 58.100 -0.012 0.000 1.072 536 Y CB 0.991 39.436 38.460 -0.025 0.000 1.327 536 Y HN 0.539 nan 8.280 nan 0.000 0.456 537 L N 2.328 123.580 121.223 0.047 0.000 2.334 537 L HA 0.911 5.287 4.340 0.060 0.000 0.277 537 L C 0.188 177.042 176.870 -0.026 0.000 1.075 537 L CA -0.562 54.161 54.840 -0.195 0.000 0.804 537 L CB 1.247 43.118 42.059 -0.313 0.000 1.174 537 L HN 0.985 nan 8.230 nan 0.000 0.438 538 A N 3.344 126.106 122.820 -0.096 0.000 2.533 538 A HA 0.716 5.072 4.320 0.060 0.000 0.293 538 A C -0.995 176.721 177.584 0.220 0.000 1.228 538 A CA -0.863 51.239 52.037 0.110 0.000 0.689 538 A CB 1.358 20.557 19.000 0.332 0.000 1.303 538 A HN 0.681 nan 8.150 nan 0.000 0.444 539 R N 0.649 121.374 120.500 0.376 0.000 2.531 539 R HA 0.340 4.715 4.340 0.060 0.000 0.273 539 R C -0.102 176.524 176.300 0.545 0.000 1.070 539 R CA -0.697 55.633 56.100 0.383 0.000 1.112 539 R CB 0.674 31.145 30.300 0.284 0.000 1.049 539 R HN 0.707 nan 8.270 nan 0.000 0.508 540 K N 2.218 122.807 120.400 0.316 0.000 2.543 540 K HA -0.165 4.190 4.320 0.060 0.000 0.279 540 K C -0.013 176.497 176.600 -0.150 0.000 1.001 540 K CA 0.481 56.753 56.287 -0.025 0.000 1.088 540 K CB 0.398 32.866 32.500 -0.053 0.000 0.863 540 K HN 0.508 nan 8.250 nan 0.000 0.488 541 E N 2.820 122.665 120.200 -0.590 0.000 2.558 541 E HA -0.084 4.302 4.350 0.060 0.000 0.255 541 E C 0.644 177.077 176.600 -0.278 0.000 0.968 541 E CA 1.107 57.028 56.400 -0.800 0.000 0.939 541 E CB 0.069 29.181 29.700 -0.980 0.000 0.921 541 E HN 0.872 nan 8.360 nan 0.000 0.477 542 G N 3.169 111.928 108.800 -0.069 0.000 2.195 542 G HA2 -0.314 3.681 3.960 0.060 0.000 0.246 542 G HA3 -0.314 3.681 3.960 0.060 0.000 0.246 542 G C 0.170 175.097 174.900 0.045 0.000 0.984 542 G CA 0.327 45.432 45.100 0.009 0.000 0.633 542 G HN 0.865 nan 8.290 nan 0.000 0.525 543 S N -0.164 115.576 115.700 0.066 0.000 2.565 543 S HA 0.695 5.201 4.470 0.060 0.000 0.274 543 S C 1.196 175.858 174.600 0.104 0.000 1.309 543 S CA 0.842 59.097 58.200 0.091 0.000 1.043 543 S CB 1.982 65.245 63.200 0.105 0.000 0.939 543 S HN 0.752 nan 8.310 nan 0.000 0.504 544 S N 1.670 117.443 115.700 0.122 0.000 2.395 544 S HA 0.279 4.784 4.470 0.060 0.000 0.225 544 S C -0.397 174.121 174.600 -0.137 0.000 1.027 544 S CA 0.359 58.598 58.200 0.064 0.000 0.965 544 S CB -0.457 62.891 63.200 0.247 0.000 0.812 544 S HN 0.665 nan 8.310 nan 0.000 0.482 545 F N -0.140 119.844 119.950 0.057 0.000 2.576 545 F HA 0.765 5.329 4.527 0.061 0.000 0.313 545 F C 0.025 175.869 175.800 0.073 0.000 1.078 545 F CA -0.745 57.289 58.000 0.057 0.000 0.921 545 F CB 1.966 40.992 39.000 0.042 0.000 1.232 545 F HN 0.055 nan 8.300 nan 0.000 0.459 546 A N 1.632 124.601 122.820 0.248 0.000 2.566 546 A HA 0.823 5.178 4.320 0.060 0.000 0.292 546 A C -2.473 175.249 177.584 0.231 0.000 1.112 546 A CA -0.715 51.448 52.037 0.209 0.000 0.707 546 A CB 1.820 20.911 19.000 0.152 0.000 1.302 546 A HN 0.776 nan 8.150 nan 0.000 0.409 547 Y N -0.156 120.170 120.300 0.044 0.000 2.513 547 Y HA 0.733 5.319 4.550 0.061 0.000 0.340 547 Y C -1.410 174.477 175.900 -0.021 0.000 1.055 547 Y CA -0.752 57.353 58.100 0.007 0.000 1.020 547 Y CB 1.608 40.080 38.460 0.019 0.000 1.301 547 Y HN 0.902 nan 8.280 nan 0.000 0.453 548 I N 4.814 124.957 120.570 -0.712 0.000 2.802 548 I HA 0.761 4.967 4.170 0.060 0.000 0.298 548 I C -1.569 174.027 176.117 -0.868 0.000 1.176 548 I CA -0.309 60.612 61.300 -0.631 0.000 1.025 548 I CB 1.991 39.761 38.000 -0.384 0.000 1.243 548 I HN 0.784 nan 8.210 nan 0.000 0.424 549 S N 5.032 120.297 115.700 -0.725 0.000 2.570 549 S HA 0.669 5.174 4.470 0.060 0.000 0.270 549 S C -1.909 172.463 174.600 -0.380 0.000 1.149 549 S CA -0.786 57.209 58.200 -0.342 0.000 0.837 549 S CB 1.612 64.832 63.200 0.033 0.000 1.124 549 S HN 0.675 nan 8.310 nan 0.000 0.465 550 W N 0.480 121.893 121.300 0.189 0.000 2.936 550 W HA 0.665 5.360 4.660 0.058 0.000 0.338 550 W C -0.374 175.929 176.519 -0.361 0.000 1.121 550 W CA -0.730 56.639 57.345 0.039 0.000 1.209 550 W CB 2.528 32.106 29.460 0.196 0.000 1.420 550 W HN 0.859 nan 8.180 nan 0.000 0.516 551 K N 1.806 121.817 120.400 -0.648 0.000 2.498 551 K HA 0.618 4.974 4.320 0.060 0.000 0.254 551 K C -1.990 173.982 176.600 -1.047 0.000 0.933 551 K CA -0.493 55.287 56.287 -0.846 0.000 0.806 551 K CB 1.889 33.781 32.500 -1.014 0.000 1.301 551 K HN 0.288 nan 8.250 nan 0.000 0.432 552 F N 1.948 121.825 119.950 -0.121 0.000 2.562 552 F HA 0.378 4.940 4.527 0.058 0.000 0.319 552 F C -0.200 175.509 175.800 -0.152 0.000 1.154 552 F CA -0.794 57.122 58.000 -0.140 0.000 0.931 552 F CB 1.927 40.793 39.000 -0.224 0.000 1.198 552 F HN 0.282 nan 8.300 nan 0.000 0.444 553 E N 1.970 122.153 120.200 -0.029 0.000 2.210 553 E HA 0.476 4.861 4.350 0.060 0.000 0.266 553 E C -0.404 176.167 176.600 -0.049 0.000 0.883 553 E CA -0.411 55.959 56.400 -0.051 0.000 0.761 553 E CB 2.051 31.684 29.700 -0.111 0.000 1.156 553 E HN 0.896 nan 8.360 nan 0.000 0.412 554 C N 1.421 120.696 119.300 -0.043 0.000 3.931 554 C HA 0.494 4.990 4.460 0.060 0.000 0.378 554 C C 1.860 176.790 174.990 -0.101 0.000 1.554 554 C CA 0.415 59.354 59.018 -0.131 0.000 1.926 554 C CB -0.621 26.991 27.740 -0.213 0.000 2.837 554 C HN 0.669 nan 8.230 nan 0.000 0.701 555 G N 2.503 111.278 108.800 -0.041 0.000 2.442 555 G HA2 -0.151 3.845 3.960 0.060 0.000 0.219 555 G HA3 -0.151 3.845 3.960 0.060 0.000 0.219 555 G C 1.798 176.676 174.900 -0.037 0.000 1.141 555 G CA 1.762 46.847 45.100 -0.025 0.000 0.763 555 G HN 0.854 nan 8.290 nan 0.000 0.554 556 S N 0.282 115.956 115.700 -0.044 0.000 2.474 556 S HA 0.333 4.838 4.470 0.060 0.000 0.235 556 S C 1.992 176.563 174.600 -0.049 0.000 0.997 556 S CA 1.087 59.264 58.200 -0.038 0.000 0.949 556 S CB -0.011 63.168 63.200 -0.035 0.000 0.766 556 S HN 0.580 nan 8.310 nan 0.000 0.517 557 A N 0.384 123.158 122.820 -0.077 0.000 2.460 557 A HA 0.656 5.011 4.320 0.060 0.000 0.258 557 A C 1.424 178.955 177.584 -0.089 0.000 1.300 557 A CA 0.089 52.071 52.037 -0.090 0.000 0.913 557 A CB -0.959 17.960 19.000 -0.135 0.000 1.031 557 A HN 1.436 nan 8.150 nan 0.000 0.512 558 G N -0.748 108.014 108.800 -0.064 0.000 2.160 558 G HA2 -0.200 3.795 3.960 0.060 0.000 0.244 558 G HA3 -0.200 3.795 3.960 0.060 0.000 0.244 558 G C -0.131 174.744 174.900 -0.042 0.000 1.022 558 G CA 0.618 45.693 45.100 -0.042 0.000 0.741 558 G HN 0.530 nan 8.290 nan 0.000 0.508 559 L N -0.873 120.310 121.223 -0.066 0.000 2.350 559 L HA 0.786 5.162 4.340 0.060 0.000 0.260 559 L C 0.181 177.068 176.870 0.030 0.000 1.015 559 L CA -1.242 53.569 54.840 -0.049 0.000 0.821 559 L CB 2.350 44.255 42.059 -0.256 0.000 1.370 559 L HN 0.325 nan 8.230 nan 0.000 0.416 560 K N 0.157 120.636 120.400 0.132 0.000 2.435 560 K HA 0.663 5.019 4.320 0.060 0.000 0.251 560 K C -1.183 175.592 176.600 0.291 0.000 0.954 560 K CA -0.876 55.516 56.287 0.174 0.000 0.820 560 K CB 2.223 34.790 32.500 0.112 0.000 1.292 560 K HN 0.197 nan 8.250 nan 0.000 0.436 561 V N 2.486 122.552 119.914 0.253 0.000 2.655 561 V HA -0.099 4.057 4.120 0.060 0.000 0.300 561 V C 0.818 176.967 176.094 0.093 0.000 1.044 561 V CA 0.408 62.807 62.300 0.164 0.000 1.095 561 V CB 0.893 32.797 31.823 0.135 0.000 0.952 561 V HN 1.020 nan 8.190 nan 0.000 0.485 562 D N 2.088 122.491 120.400 0.005 0.000 2.805 562 D HA 0.056 4.732 4.640 0.060 0.000 0.271 562 D C 0.238 176.538 176.300 -0.001 0.000 1.166 562 D CA 0.648 54.651 54.000 0.006 0.000 1.004 562 D CB 1.102 41.894 40.800 -0.014 0.000 1.136 562 D HN 0.595 nan 8.370 nan 0.000 0.444 563 T N 1.015 115.535 114.554 -0.058 0.000 2.861 563 T HA 0.502 4.888 4.350 0.060 0.000 0.287 563 T C -0.578 174.087 174.700 -0.059 0.000 1.003 563 T CA -0.594 61.488 62.100 -0.030 0.000 0.977 563 T CB 2.673 71.505 68.868 -0.060 0.000 0.996 563 T HN -0.138 nan 8.240 nan 0.000 0.448 564 V N 2.659 122.601 119.914 0.047 0.000 2.495 564 V HA 0.677 4.833 4.120 0.060 0.000 0.298 564 V C -0.217 175.921 176.094 0.074 0.000 1.031 564 V CA -0.690 61.616 62.300 0.010 0.000 0.871 564 V CB 1.866 33.708 31.823 0.032 0.000 0.988 564 V HN 0.977 nan 8.190 nan 0.000 0.432 565 S N 5.494 121.176 115.700 -0.030 0.000 2.521 565 S HA 0.758 5.264 4.470 0.060 0.000 0.295 565 S C -0.880 173.693 174.600 -0.045 0.000 1.098 565 S CA -0.536 57.652 58.200 -0.019 0.000 0.999 565 S CB 1.588 64.722 63.200 -0.110 0.000 1.034 565 S HN 0.472 nan 8.310 nan 0.000 0.483 566 I N 2.489 123.069 120.570 0.017 0.000 2.582 566 I HA 0.504 4.709 4.170 0.060 0.000 0.292 566 I C -0.091 175.984 176.117 -0.071 0.000 1.066 566 I CA -0.609 60.661 61.300 -0.050 0.000 1.053 566 I CB 1.971 39.946 38.000 -0.042 0.000 1.241 566 I HN 0.594 nan 8.210 nan 0.000 0.421 567 R N 3.299 123.728 120.500 -0.118 0.000 2.439 567 R HA 0.720 5.095 4.340 0.060 0.000 0.310 567 R C -1.120 175.074 176.300 -0.176 0.000 0.955 567 R CA -0.068 55.956 56.100 -0.126 0.000 0.853 567 R CB 1.864 32.108 30.300 -0.094 0.000 1.171 567 R HN 0.831 nan 8.270 nan 0.000 0.449 568 T N 0.901 115.309 114.554 -0.243 0.000 2.816 568 T HA 0.465 4.851 4.350 0.060 0.000 0.299 568 T C -1.778 172.783 174.700 -0.232 0.000 1.230 568 T CA -0.429 61.488 62.100 -0.305 0.000 1.007 568 T CB 1.792 70.179 68.868 -0.802 0.000 1.289 568 T HN 0.483 nan 8.240 nan 0.000 0.508 569 S N 1.010 116.679 115.700 -0.052 0.000 2.572 569 S HA 0.746 5.251 4.470 0.060 0.000 0.274 569 S C -1.297 173.381 174.600 0.130 0.000 1.150 569 S CA -0.296 57.937 58.200 0.055 0.000 0.944 569 S CB 0.860 64.150 63.200 0.150 0.000 1.071 569 S HN 1.122 nan 8.310 nan 0.000 0.479 570 S N 3.436 119.221 115.700 0.142 0.000 2.607 570 S HA 0.753 5.258 4.470 0.060 0.000 0.273 570 S C -1.333 173.274 174.600 0.012 0.000 1.148 570 S CA -0.829 57.450 58.200 0.131 0.000 0.833 570 S CB 1.872 65.266 63.200 0.323 0.000 1.130 570 S HN 0.811 nan 8.310 nan 0.000 0.470 571 Q N 0.373 120.132 119.800 -0.067 0.000 2.289 571 Q HA 0.655 5.030 4.340 0.060 0.000 0.270 571 Q C -1.661 174.194 176.000 -0.241 0.000 1.038 571 Q CA -0.377 55.301 55.803 -0.210 0.000 0.812 571 Q CB 2.179 30.743 28.738 -0.289 0.000 1.300 571 Q HN 0.813 nan 8.270 nan 0.000 0.427 572 S N 2.650 118.157 115.700 -0.322 0.000 2.537 572 S HA 0.712 5.218 4.470 0.060 0.000 0.301 572 S C -1.245 173.074 174.600 -0.469 0.000 1.092 572 S CA -0.399 57.656 58.200 -0.242 0.000 1.048 572 S CB 0.622 63.736 63.200 -0.143 0.000 1.053 572 S HN 0.440 nan 8.310 nan 0.000 0.501 573 F N 1.349 121.169 119.950 -0.216 0.000 2.577 573 F HA 0.495 5.046 4.527 0.040 0.000 0.318 573 F C 0.976 176.519 175.800 -0.428 0.000 1.065 573 F CA -0.693 57.106 58.000 -0.335 0.000 0.929 573 F CB 0.911 39.649 39.000 -0.436 0.000 1.237 573 F HN 0.538 nan 8.300 nan 0.000 0.468 574 E N 0.020 120.082 120.200 -0.229 0.000 3.401 574 E HA -0.310 4.076 4.350 0.060 0.000 0.352 574 E C 1.238 177.761 176.600 -0.129 0.000 1.523 574 E CA 1.587 57.849 56.400 -0.229 0.000 1.794 574 E CB -1.486 27.977 29.700 -0.395 0.000 1.792 574 E HN 0.636 nan 8.360 nan 0.000 0.471 575 S N 1.065 116.719 115.700 -0.078 0.000 2.631 575 S HA 0.266 4.771 4.470 0.060 0.000 0.217 575 S C 0.974 175.556 174.600 -0.030 0.000 0.958 575 S CA 0.454 58.630 58.200 -0.039 0.000 0.920 575 S CB -0.180 63.011 63.200 -0.014 0.000 0.776 575 S HN 0.717 nan 8.310 nan 0.000 0.517 576 G N 1.247 110.034 108.800 -0.022 0.000 2.368 576 G HA2 0.332 4.328 3.960 0.060 0.000 0.233 576 G HA3 0.332 4.328 3.960 0.060 0.000 0.233 576 G C -0.422 174.451 174.900 -0.045 0.000 1.267 576 G CA -0.105 44.988 45.100 -0.011 0.000 0.873 576 G HN 0.432 nan 8.290 nan 0.000 0.539 577 S N 0.630 116.295 115.700 -0.058 0.000 2.605 577 S HA 0.530 5.036 4.470 0.060 0.000 0.308 577 S C -0.569 173.985 174.600 -0.076 0.000 1.113 577 S CA -0.719 57.446 58.200 -0.058 0.000 1.049 577 S CB 1.261 64.429 63.200 -0.052 0.000 1.001 577 S HN 0.562 nan 8.310 nan 0.000 0.480 578 V N 6.520 126.389 119.914 -0.076 0.000 2.409 578 V HA 0.573 4.728 4.120 0.060 0.000 0.291 578 V C -0.215 175.807 176.094 -0.120 0.000 1.020 578 V CA -0.753 61.458 62.300 -0.149 0.000 0.848 578 V CB 1.538 33.259 31.823 -0.169 0.000 0.990 578 V HN 0.814 nan 8.190 nan 0.000 0.430 579 R N 3.678 124.082 120.500 -0.160 0.000 2.310 579 R HA 0.436 4.812 4.340 0.060 0.000 0.324 579 R C -1.605 174.627 176.300 -0.113 0.000 0.955 579 R CA -0.393 55.678 56.100 -0.048 0.000 0.830 579 R CB 1.726 32.043 30.300 0.028 0.000 1.154 579 R HN 0.629 nan 8.270 nan 0.000 0.458 580 W N 2.943 124.280 121.300 0.061 0.000 2.433 580 W HA 0.429 5.122 4.660 0.055 0.000 0.315 580 W C 0.316 176.875 176.519 0.067 0.000 1.087 580 W CA -0.447 56.941 57.345 0.071 0.000 1.205 580 W CB 1.395 30.889 29.460 0.056 0.000 1.288 580 W HN 0.216 nan 8.180 nan 0.000 0.504 581 K N 2.847 123.442 120.400 0.325 0.000 2.469 581 K HA 0.653 5.008 4.320 0.060 0.000 0.254 581 K C -2.054 174.657 176.600 0.185 0.000 0.939 581 K CA -1.024 55.389 56.287 0.211 0.000 0.812 581 K CB 1.973 34.581 32.500 0.180 0.000 1.301 581 K HN 0.452 nan 8.250 nan 0.000 0.433 582 L N 4.313 125.589 121.223 0.089 0.000 2.362 582 L HA 0.601 4.977 4.340 0.060 0.000 0.275 582 L C -1.330 175.547 176.870 0.011 0.000 0.998 582 L CA -0.126 54.698 54.840 -0.027 0.000 0.820 582 L CB 1.359 43.302 42.059 -0.194 0.000 1.270 582 L HN 0.769 nan 8.230 nan 0.000 0.415 583 R N 2.380 122.834 120.500 -0.077 0.000 2.668 583 R HA 0.848 5.224 4.340 0.060 0.000 0.272 583 R C -1.332 174.986 176.300 0.031 0.000 1.019 583 R CA -0.396 55.770 56.100 0.109 0.000 0.894 583 R CB 1.537 31.930 30.300 0.154 0.000 1.228 583 R HN 0.654 nan 8.270 nan 0.000 0.460 584 S N 0.243 116.087 115.700 0.241 0.000 2.801 584 S HA 0.273 4.779 4.470 0.060 0.000 0.312 584 S C 0.587 175.279 174.600 0.152 0.000 1.112 584 S CA -0.895 57.414 58.200 0.181 0.000 0.943 584 S CB 1.576 64.974 63.200 0.331 0.000 1.269 584 S HN 0.797 nan 8.310 nan 0.000 0.558 585 E N 0.302 120.571 120.200 0.115 0.000 2.204 585 E HA -0.097 4.289 4.350 0.060 0.000 0.195 585 E C 1.290 177.945 176.600 0.091 0.000 0.990 585 E CA 1.685 58.137 56.400 0.088 0.000 0.821 585 E CB -0.124 29.616 29.700 0.066 0.000 0.750 585 E HN 0.847 nan 8.360 nan 0.000 0.477 586 T N -3.627 110.992 114.554 0.109 0.000 3.004 586 T HA 0.529 4.914 4.350 0.060 0.000 0.266 586 T C 0.119 174.865 174.700 0.077 0.000 0.986 586 T CA -0.025 62.123 62.100 0.080 0.000 0.902 586 T CB 1.016 69.920 68.868 0.060 0.000 1.118 586 T HN 0.089 nan 8.240 nan 0.000 0.522 587 A N 1.453 124.353 122.820 0.133 0.000 2.539 587 A HA 0.810 5.165 4.320 0.060 0.000 0.296 587 A C -1.309 176.425 177.584 0.250 0.000 1.073 587 A CA -1.101 50.987 52.037 0.084 0.000 0.700 587 A CB 1.814 20.734 19.000 -0.134 0.000 1.296 587 A HN 0.565 nan 8.150 nan 0.000 0.405 588 Q N -0.457 119.440 119.800 0.161 0.000 2.435 588 Q HA 0.760 5.136 4.340 0.060 0.000 0.282 588 Q C -1.346 174.744 176.000 0.150 0.000 1.020 588 Q CA -0.940 55.011 55.803 0.247 0.000 0.820 588 Q CB 2.089 30.931 28.738 0.172 0.000 1.436 588 Q HN 1.768 nan 8.270 nan 0.000 0.395 589 V N -0.916 119.104 119.914 0.176 0.000 3.049 589 V HA 0.668 4.824 4.120 0.060 0.000 0.309 589 V C -1.505 174.617 176.094 0.047 0.000 1.148 589 V CA -0.891 61.448 62.300 0.065 0.000 0.990 589 V CB 2.218 34.022 31.823 -0.032 0.000 1.039 589 V HN 0.861 nan 8.190 nan 0.000 0.430 590 N N 2.587 121.323 118.700 0.061 0.000 2.473 590 N HA 0.728 5.504 4.740 0.060 0.000 0.291 590 N C -0.707 174.853 175.510 0.083 0.000 1.083 590 N CA -0.346 52.760 53.050 0.094 0.000 0.951 590 N CB 1.898 40.451 38.487 0.111 0.000 1.164 590 N HN 0.765 nan 8.380 nan 0.000 0.480 591 L N 0.745 122.042 121.223 0.122 0.000 2.332 591 L HA 0.544 4.920 4.340 0.060 0.000 0.269 591 L C -0.392 176.544 176.870 0.110 0.000 1.016 591 L CA -1.138 53.755 54.840 0.088 0.000 0.809 591 L CB 1.105 43.165 42.059 0.002 0.000 1.280 591 L HN 0.193 nan 8.230 nan 0.000 0.447 592 L N 0.650 121.897 121.223 0.040 0.000 2.298 592 L HA 0.498 4.874 4.340 0.060 0.000 0.284 592 L C 0.454 177.262 176.870 -0.102 0.000 1.013 592 L CA 0.092 54.945 54.840 0.021 0.000 0.824 592 L CB 1.323 43.400 42.059 0.029 0.000 1.221 592 L HN 0.583 nan 8.230 nan 0.000 0.418 593 G N 3.144 111.884 108.800 -0.100 0.000 3.316 593 G HA2 0.163 4.159 3.960 0.060 0.000 0.255 593 G HA3 0.163 4.159 3.960 0.060 0.000 0.255 593 G C 0.160 175.018 174.900 -0.071 0.000 0.880 593 G CA 0.189 45.169 45.100 -0.201 0.000 1.956 593 G HN 0.792 nan 8.290 nan 0.000 0.634 594 D N -0.261 120.091 120.400 -0.080 0.000 2.501 594 D HA 0.063 4.739 4.640 0.060 0.000 0.224 594 D C 0.999 177.268 176.300 -0.051 0.000 1.202 594 D CA -0.541 53.429 54.000 -0.050 0.000 0.829 594 D CB -0.048 40.728 40.800 -0.039 0.000 1.023 594 D HN 0.377 nan 8.370 nan 0.000 0.499 595 K N -0.873 119.489 120.400 -0.064 0.000 3.500 595 K HA -0.198 4.158 4.320 0.060 0.000 0.313 595 K C -0.624 175.942 176.600 -0.057 0.000 1.338 595 K CA 0.652 56.908 56.287 -0.052 0.000 0.963 595 K CB -2.183 30.300 32.500 -0.029 0.000 1.267 595 K HN 0.288 nan 8.250 nan 0.000 0.448 596 N N 0.944 119.606 118.700 -0.062 0.000 2.479 596 N HA 0.358 5.133 4.740 0.060 0.000 0.285 596 N C -0.783 174.687 175.510 -0.066 0.000 1.075 596 N CA -0.713 52.302 53.050 -0.059 0.000 0.967 596 N CB 0.993 39.450 38.487 -0.050 0.000 1.137 596 N HN 0.048 nan 8.380 nan 0.000 0.472 597 L N 2.649 123.831 121.223 -0.068 0.000 2.361 597 L HA 0.277 4.653 4.340 0.060 0.000 0.278 597 L C -0.325 176.494 176.870 -0.085 0.000 1.113 597 L CA 0.466 55.261 54.840 -0.075 0.000 0.849 597 L CB -0.134 41.876 42.059 -0.082 0.000 1.155 597 L HN 0.501 nan 8.230 nan 0.000 0.452 598 R N 3.307 123.761 120.500 -0.077 0.000 2.744 598 R HA 0.592 4.968 4.340 0.060 0.000 0.279 598 R C -0.931 175.214 176.300 -0.259 0.000 0.977 598 R CA -0.881 55.115 56.100 -0.173 0.000 0.906 598 R CB 2.101 32.314 30.300 -0.145 0.000 1.197 598 R HN 0.586 nan 8.270 nan 0.000 0.463 599 S N 0.731 116.153 115.700 -0.463 0.000 2.621 599 S HA 0.651 5.156 4.470 0.060 0.000 0.302 599 S C -1.586 172.545 174.600 -0.782 0.000 1.093 599 S CA -0.461 57.510 58.200 -0.381 0.000 1.017 599 S CB 0.786 63.859 63.200 -0.212 0.000 1.077 599 S HN 0.376 nan 8.310 nan 0.000 0.517 600 Y N 1.038 121.362 120.300 0.040 0.000 2.421 600 Y HA 0.363 4.948 4.550 0.058 0.000 0.339 600 Y C 0.635 176.565 175.900 0.050 0.000 0.996 600 Y CA -0.724 57.420 58.100 0.073 0.000 1.046 600 Y CB 1.358 39.955 38.460 0.229 0.000 1.226 600 Y HN 0.675 nan 8.280 nan 0.000 0.445 601 N N 0.839 119.578 118.700 0.065 0.000 2.280 601 N HA -0.023 4.753 4.740 0.060 0.000 0.192 601 N C 0.042 175.503 175.510 -0.081 0.000 1.109 601 N CA 0.123 53.175 53.050 0.004 0.000 0.855 601 N CB 0.320 38.788 38.487 -0.031 0.000 0.974 601 N HN 0.702 nan 8.380 nan 0.000 0.482 602 D N 0.089 120.341 120.400 -0.246 0.000 2.309 602 D HA -0.111 4.565 4.640 0.060 0.000 0.212 602 D C 0.289 176.144 176.300 -0.741 0.000 0.968 602 D CA 1.005 54.656 54.000 -0.580 0.000 0.882 602 D CB -0.029 40.239 40.800 -0.887 0.000 0.918 602 D HN 0.386 nan 8.370 nan 0.000 0.503 603 F N -0.177 119.806 119.950 0.055 0.000 2.653 603 F HA 0.221 4.784 4.527 0.059 0.000 0.304 603 F C 1.031 176.852 175.800 0.035 0.000 1.092 603 F CA -0.541 57.484 58.000 0.042 0.000 1.279 603 F CB 0.239 39.264 39.000 0.041 0.000 1.044 603 F HN -0.280 nan 8.300 nan 0.000 0.564 604 S N 0.717 116.475 115.700 0.097 0.000 2.546 604 S HA 0.343 4.849 4.470 0.060 0.000 0.290 604 S C 1.280 175.926 174.600 0.077 0.000 1.262 604 S CA 1.002 59.247 58.200 0.075 0.000 1.083 604 S CB 0.169 63.387 63.200 0.031 0.000 0.859 604 S HN 0.860 nan 8.310 nan 0.000 0.495 605 G N 3.048 111.902 108.800 0.091 0.000 2.217 605 G HA2 -0.143 3.852 3.960 0.060 0.000 0.246 605 G HA3 -0.143 3.852 3.960 0.060 0.000 0.246 605 G C 0.353 175.313 174.900 0.099 0.000 0.990 605 G CA 0.038 45.187 45.100 0.083 0.000 0.627 605 G HN 1.531 nan 8.290 nan 0.000 0.522 606 A N 0.384 123.285 122.820 0.134 0.000 2.466 606 A HA 0.608 4.963 4.320 0.060 0.000 0.238 606 A C 1.524 179.181 177.584 0.122 0.000 1.074 606 A CA 1.742 53.865 52.037 0.143 0.000 0.774 606 A CB 0.274 19.400 19.000 0.209 0.000 1.015 606 A HN 1.523 nan 8.150 nan 0.000 0.498 607 T N -1.836 112.772 114.554 0.090 0.000 3.044 607 T HA 0.358 4.744 4.350 0.060 0.000 0.260 607 T C 0.063 174.791 174.700 0.047 0.000 1.019 607 T CA 0.455 62.595 62.100 0.067 0.000 0.921 607 T CB -0.486 68.405 68.868 0.038 0.000 1.053 607 T HN 0.889 nan 8.240 nan 0.000 0.533 608 E N 0.323 120.552 120.200 0.048 0.000 2.375 608 E HA 0.584 4.969 4.350 0.060 0.000 0.280 608 E C -1.404 175.203 176.600 0.011 0.000 0.972 608 E CA -1.377 55.031 56.400 0.013 0.000 0.782 608 E CB 2.324 31.994 29.700 -0.051 0.000 1.229 608 E HN 0.175 nan 8.360 nan 0.000 0.439 609 V N -1.349 118.569 119.914 0.007 0.000 2.925 609 V HA 0.803 4.959 4.120 0.060 0.000 0.311 609 V C -0.836 175.286 176.094 0.046 0.000 1.104 609 V CA -0.496 61.774 62.300 -0.050 0.000 0.954 609 V CB 1.846 33.548 31.823 -0.200 0.000 1.022 609 V HN 0.777 nan 8.190 nan 0.000 0.427 610 T N 5.300 119.857 114.554 0.005 0.000 2.824 610 T HA 0.667 5.053 4.350 0.060 0.000 0.282 610 T C -0.872 173.933 174.700 0.176 0.000 0.993 610 T CA -0.249 61.895 62.100 0.072 0.000 0.967 610 T CB 1.406 70.297 68.868 0.037 0.000 0.960 610 T HN 0.946 nan 8.240 nan 0.000 0.441 611 L N 4.348 125.787 121.223 0.360 0.000 2.295 611 L HA 0.670 5.046 4.340 0.060 0.000 0.285 611 L C -0.136 177.036 176.870 0.503 0.000 1.035 611 L CA -0.144 54.958 54.840 0.437 0.000 0.806 611 L CB 0.600 42.995 42.059 0.561 0.000 1.214 611 L HN 0.789 nan 8.230 nan 0.000 0.426 612 E N 4.321 124.760 120.200 0.399 0.000 2.408 612 E HA 0.869 5.255 4.350 0.060 0.000 0.275 612 E C -1.842 174.815 176.600 0.095 0.000 0.935 612 E CA -1.318 55.198 56.400 0.194 0.000 0.775 612 E CB 1.885 31.668 29.700 0.139 0.000 1.277 612 E HN 0.714 nan 8.360 nan 0.000 0.455 613 A N 1.614 124.287 122.820 -0.246 0.000 2.422 613 A HA 0.488 4.844 4.320 0.060 0.000 0.302 613 A C -1.202 176.189 177.584 -0.323 0.000 1.041 613 A CA -0.707 51.016 52.037 -0.523 0.000 0.708 613 A CB 1.848 20.144 19.000 -1.173 0.000 1.257 613 A HN 0.669 nan 8.150 nan 0.000 0.414 614 E N 2.289 122.385 120.200 -0.174 0.000 2.176 614 E HA 0.577 4.962 4.350 0.060 0.000 0.267 614 E C -1.838 174.728 176.600 -0.057 0.000 0.893 614 E CA -0.607 55.810 56.400 0.029 0.000 0.761 614 E CB 1.057 30.865 29.700 0.180 0.000 1.133 614 E HN 0.486 nan 8.360 nan 0.000 0.409 615 L N 3.355 124.565 121.223 -0.022 0.000 2.322 615 L HA 0.492 4.867 4.340 0.060 0.000 0.281 615 L C -0.259 176.552 176.870 -0.099 0.000 1.014 615 L CA -0.232 54.563 54.840 -0.074 0.000 0.815 615 L CB 1.632 43.651 42.059 -0.067 0.000 1.247 615 L HN 0.647 nan 8.230 nan 0.000 0.421 616 S N 1.751 117.337 115.700 -0.190 0.000 2.643 616 S HA 0.905 5.411 4.470 0.060 0.000 0.270 616 S C -0.446 173.994 174.600 -0.266 0.000 1.166 616 S CA -1.016 56.933 58.200 -0.418 0.000 0.815 616 S CB 1.968 64.705 63.200 -0.772 0.000 1.139 616 S HN 0.662 nan 8.310 nan 0.000 0.472 617 R N -0.256 120.061 120.500 -0.305 0.000 3.923 617 R HA 0.153 4.528 4.340 0.060 0.000 0.435 617 R C 0.677 176.948 176.300 -0.048 0.000 0.241 617 R CA 0.813 56.825 56.100 -0.145 0.000 1.381 617 R CB -1.937 28.303 30.300 -0.100 0.000 1.052 617 R HN 2.579 nan 8.270 nan 0.000 0.540 618 G N 0.280 109.096 108.800 0.026 0.000 2.712 618 G HA2 -0.022 3.974 3.960 0.060 0.000 0.683 618 G HA3 -0.022 3.974 3.960 0.060 0.000 0.683 618 G C -1.681 173.311 174.900 0.153 0.000 1.320 618 G CA -0.072 45.132 45.100 0.174 0.000 0.847 618 G HN 0.654 nan 8.290 nan 0.000 0.553 619 D N 0.708 121.282 120.400 0.290 0.000 2.649 619 D HA 0.653 5.329 4.640 0.060 0.000 0.249 619 D C 0.950 177.305 176.300 0.092 0.000 1.112 619 D CA 1.301 55.392 54.000 0.152 0.000 0.850 619 D CB 1.163 42.048 40.800 0.141 0.000 1.399 619 D HN 1.873 nan 8.370 nan 0.000 0.503 620 G N 2.950 111.780 108.800 0.049 0.000 2.598 620 G HA2 -0.307 3.689 3.960 0.060 0.000 0.244 620 G HA3 -0.307 3.689 3.960 0.060 0.000 0.244 620 G C 0.634 175.545 174.900 0.019 0.000 1.302 620 G CA 0.069 45.190 45.100 0.035 0.000 0.903 620 G HN 0.459 nan 8.290 nan 0.000 0.575 621 D N -0.136 120.284 120.400 0.033 0.000 2.178 621 D HA -0.051 4.625 4.640 0.060 0.000 0.201 621 D C 2.507 178.876 176.300 0.115 0.000 0.980 621 D CA 2.044 56.091 54.000 0.078 0.000 0.842 621 D CB -0.260 40.589 40.800 0.081 0.000 0.948 621 D HN 0.995 nan 8.370 nan 0.000 0.472 622 V N -2.188 117.673 119.914 -0.088 0.000 3.331 622 V HA 0.480 4.636 4.120 0.060 0.000 0.332 622 V C 1.840 177.403 176.094 -0.884 0.000 1.341 622 V CA 0.287 62.333 62.300 -0.424 0.000 1.218 622 V CB -0.204 31.340 31.823 -0.465 0.000 1.152 622 V HN -0.008 nan 8.190 nan 0.000 0.445 623 A N 2.260 124.815 122.820 -0.443 0.000 1.948 623 A HA -0.182 4.174 4.320 0.060 0.000 0.220 623 A C 1.897 179.315 177.584 -0.278 0.000 1.177 623 A CA 2.055 53.876 52.037 -0.360 0.000 0.636 623 A CB -0.853 18.112 19.000 -0.057 0.000 0.815 623 A HN 0.990 nan 8.150 nan 0.000 0.449 624 W N 1.009 122.226 121.300 -0.139 0.000 2.331 624 W HA -0.252 4.447 4.660 0.064 0.000 0.291 624 W C 1.421 177.931 176.519 -0.016 0.000 1.214 624 W CA 1.326 58.652 57.345 -0.031 0.000 1.228 624 W CB -1.032 28.459 29.460 0.052 0.000 1.135 624 W HN 0.692 nan 8.180 nan 0.000 0.537 625 Q N -0.593 118.580 119.800 -1.045 0.000 2.247 625 Q HA 0.082 4.458 4.340 0.060 0.000 0.204 625 Q C 0.971 176.669 176.000 -0.503 0.000 0.872 625 Q CA 0.338 55.598 55.803 -0.905 0.000 0.951 625 Q CB -0.946 26.949 28.738 -1.405 0.000 1.099 625 Q HN 0.479 nan 8.270 nan 0.000 0.501 626 H N 1.171 120.028 119.070 -0.355 0.000 2.539 626 H HA 0.078 4.668 4.556 0.057 0.000 0.267 626 H C -0.161 175.160 175.328 -0.012 0.000 0.982 626 H CA 0.503 56.479 56.048 -0.119 0.000 1.146 626 H CB 0.701 30.407 29.762 -0.094 0.000 1.382 626 H HN 0.339 nan 8.280 nan 0.000 0.577 627 T N -0.876 113.694 114.554 0.026 0.000 2.906 627 T HA 0.410 4.796 4.350 0.060 0.000 0.302 627 T C -0.558 174.099 174.700 -0.072 0.000 1.002 627 T CA -0.997 61.090 62.100 -0.021 0.000 0.988 627 T CB 2.239 71.083 68.868 -0.040 0.000 0.972 627 T HN 0.124 nan 8.240 nan 0.000 0.447 628 Q N 2.617 122.358 119.800 -0.098 0.000 2.356 628 Q HA 0.636 5.012 4.340 0.060 0.000 0.270 628 Q C -0.951 174.979 176.000 -0.118 0.000 1.058 628 Q CA -0.980 54.737 55.803 -0.143 0.000 0.802 628 Q CB 2.911 31.458 28.738 -0.318 0.000 1.303 628 Q HN 0.663 nan 8.270 nan 0.000 0.444 629 L N 2.242 123.372 121.223 -0.156 0.000 2.317 629 L HA 0.512 4.888 4.340 0.060 0.000 0.281 629 L C -0.586 176.137 176.870 -0.246 0.000 1.024 629 L CA -0.856 53.742 54.840 -0.402 0.000 0.810 629 L CB 0.560 42.138 42.059 -0.802 0.000 1.240 629 L HN 0.719 nan 8.230 nan 0.000 0.427 630 F N -0.250 119.818 119.950 0.198 0.000 3.091 630 F HA -0.207 4.352 4.527 0.053 0.000 0.288 630 F C 0.984 176.868 175.800 0.140 0.000 0.907 630 F CA 0.201 58.296 58.000 0.157 0.000 1.028 630 F CB -1.892 37.230 39.000 0.203 0.000 1.022 630 F HN 0.625 nan 8.300 nan 0.000 0.665 631 R N 1.307 121.944 120.500 0.228 0.000 2.504 631 R HA 0.220 4.595 4.340 0.060 0.000 0.291 631 R C 0.231 176.636 176.300 0.175 0.000 0.974 631 R CA 0.423 56.649 56.100 0.211 0.000 1.077 631 R CB 0.521 30.883 30.300 0.103 0.000 0.926 631 R HN 0.392 nan 8.270 nan 0.000 0.407 632 Q N 2.495 122.401 119.800 0.177 0.000 2.320 632 Q HA 0.199 4.575 4.340 0.060 0.000 0.272 632 Q C -1.596 174.470 176.000 0.110 0.000 1.023 632 Q CA -0.507 55.366 55.803 0.117 0.000 0.855 632 Q CB 2.160 30.953 28.738 0.091 0.000 1.367 632 Q HN 0.566 nan 8.270 nan 0.000 0.406 633 S N 3.528 119.280 115.700 0.087 0.000 2.548 633 S HA 0.290 4.796 4.470 0.060 0.000 0.277 633 S C 0.592 175.233 174.600 0.069 0.000 1.315 633 S CA -0.324 57.928 58.200 0.088 0.000 1.050 633 S CB 0.223 63.469 63.200 0.077 0.000 0.918 633 S HN 0.720 nan 8.310 nan 0.000 0.497 634 L N 4.375 125.642 121.223 0.073 0.000 2.492 634 L HA 0.085 4.461 4.340 0.060 0.000 0.223 634 L C 1.839 178.737 176.870 0.047 0.000 1.132 634 L CA 0.205 55.077 54.840 0.053 0.000 0.850 634 L CB -0.330 41.761 42.059 0.054 0.000 0.966 634 L HN 0.586 nan 8.230 nan 0.000 0.454 635 N N -0.789 117.944 118.700 0.056 0.000 2.336 635 N HA -0.034 4.742 4.740 0.060 0.000 0.177 635 N C 0.623 176.155 175.510 0.038 0.000 1.018 635 N CA 0.590 53.669 53.050 0.048 0.000 0.878 635 N CB 0.187 38.710 38.487 0.060 0.000 0.997 635 N HN 0.219 nan 8.380 nan 0.000 0.433 636 D N 0.127 120.551 120.400 0.040 0.000 2.432 636 D HA 0.156 4.832 4.640 0.060 0.000 0.258 636 D C 0.129 176.442 176.300 0.021 0.000 1.146 636 D CA -0.302 53.717 54.000 0.031 0.000 1.015 636 D CB 1.144 41.965 40.800 0.035 0.000 1.107 636 D HN 0.097 nan 8.370 nan 0.000 0.529 637 S N -0.553 115.156 115.700 0.014 0.000 2.617 637 S HA 0.614 5.120 4.470 0.060 0.000 0.259 637 S C 0.798 175.400 174.600 0.003 0.000 1.301 637 S CA 0.204 58.408 58.200 0.006 0.000 0.984 637 S CB 0.618 63.819 63.200 0.002 0.000 0.954 637 S HN 0.973 nan 8.310 nan 0.000 0.572 638 G N 0.098 108.895 108.800 -0.005 0.000 2.660 638 G HA2 0.105 4.101 3.960 0.060 0.000 0.247 638 G HA3 0.105 4.101 3.960 0.060 0.000 0.247 638 G C -1.180 173.710 174.900 -0.017 0.000 1.328 638 G CA -0.273 44.821 45.100 -0.011 0.000 0.884 638 G HN 0.988 nan 8.290 nan 0.000 0.531 639 E N -0.701 119.486 120.200 -0.023 0.000 2.390 639 E HA 0.586 4.971 4.350 0.060 0.000 0.280 639 E C -0.772 175.810 176.600 -0.030 0.000 0.992 639 E CA -0.982 55.393 56.400 -0.041 0.000 0.790 639 E CB 2.165 31.823 29.700 -0.069 0.000 1.248 639 E HN 0.542 nan 8.360 nan 0.000 0.447 640 N N -0.332 118.348 118.700 -0.035 0.000 2.525 640 N HA 0.800 5.576 4.740 0.060 0.000 0.270 640 N C -0.735 174.730 175.510 -0.076 0.000 1.321 640 N CA 0.374 53.427 53.050 0.004 0.000 0.797 640 N CB 2.258 40.806 38.487 0.103 0.000 1.529 640 N HN 0.684 nan 8.380 nan 0.000 0.491 641 G N -0.199 108.559 108.800 -0.069 0.000 2.439 641 G HA2 0.269 4.264 3.960 0.060 0.000 0.186 641 G HA3 0.269 4.264 3.960 0.060 0.000 0.186 641 G C -2.278 172.395 174.900 -0.378 0.000 1.260 641 G CA -0.260 44.559 45.100 -0.469 0.000 1.020 641 G HN 0.662 nan 8.290 nan 0.000 0.470 642 L N 0.536 121.516 121.223 -0.405 0.000 2.388 642 L HA 0.927 5.303 4.340 0.060 0.000 0.264 642 L C -0.724 176.040 176.870 -0.175 0.000 0.998 642 L CA -0.679 54.001 54.840 -0.268 0.000 0.817 642 L CB 2.130 43.952 42.059 -0.395 0.000 1.338 642 L HN 0.887 nan 8.230 nan 0.000 0.414 643 E N 4.112 124.227 120.200 -0.143 0.000 2.275 643 E HA 0.603 4.988 4.350 0.060 0.000 0.270 643 E C -1.809 174.720 176.600 -0.119 0.000 0.882 643 E CA -0.542 55.804 56.400 -0.091 0.000 0.758 643 E CB 1.659 31.331 29.700 -0.047 0.000 1.195 643 E HN 0.680 nan 8.360 nan 0.000 0.419 644 I N 5.597 126.096 120.570 -0.118 0.000 2.466 644 I HA 0.433 4.639 4.170 0.060 0.000 0.289 644 I C -0.674 175.333 176.117 -0.182 0.000 1.026 644 I CA -0.713 60.477 61.300 -0.184 0.000 1.078 644 I CB 1.682 39.521 38.000 -0.268 0.000 1.249 644 I HN 0.476 nan 8.210 nan 0.000 0.429 645 I N 7.224 127.660 120.570 -0.223 0.000 2.466 645 I HA 0.507 4.712 4.170 0.060 0.000 0.289 645 I C -0.789 175.196 176.117 -0.221 0.000 1.026 645 I CA -0.457 60.679 61.300 -0.272 0.000 1.078 645 I CB 2.021 39.774 38.000 -0.412 0.000 1.249 645 I HN 0.363 nan 8.210 nan 0.000 0.429 646 I N 4.816 125.267 120.570 -0.199 0.000 2.498 646 I HA 0.382 4.588 4.170 0.060 0.000 0.290 646 I C 0.103 175.869 176.117 -0.586 0.000 1.032 646 I CA -0.543 60.520 61.300 -0.395 0.000 1.073 646 I CB 2.442 40.146 38.000 -0.495 0.000 1.251 646 I HN 0.552 nan 8.210 nan 0.000 0.426 647 T N 2.058 116.290 114.554 -0.537 0.000 2.902 647 T HA 0.730 5.115 4.350 0.060 0.000 0.283 647 T C -0.694 173.652 174.700 -0.590 0.000 1.009 647 T CA -0.481 61.346 62.100 -0.455 0.000 1.051 647 T CB 1.199 69.952 68.868 -0.192 0.000 0.999 647 T HN 0.236 nan 8.240 nan 0.000 0.474 648 F N 1.011 120.979 119.950 0.030 0.000 2.561 648 F HA 0.590 5.153 4.527 0.060 0.000 0.321 648 F C 0.521 176.336 175.800 0.026 0.000 1.065 648 F CA -1.265 56.752 58.000 0.030 0.000 0.934 648 F CB 2.055 41.075 39.000 0.034 0.000 1.215 648 F HN 0.497 nan 8.300 nan 0.000 0.471 649 N N 0.250 119.091 118.700 0.235 0.000 2.402 649 N HA 0.236 5.012 4.740 0.060 0.000 0.294 649 N C -1.485 174.096 175.510 0.118 0.000 1.203 649 N CA -0.738 52.395 53.050 0.138 0.000 0.838 649 N CB 1.279 39.821 38.487 0.092 0.000 1.306 649 N HN 0.507 nan 8.380 nan 0.000 0.510 650 D N 1.083 121.528 120.400 0.076 0.000 2.424 650 D HA 0.054 4.729 4.640 0.060 0.000 0.244 650 D C 0.449 176.776 176.300 0.045 0.000 1.134 650 D CA 0.015 54.044 54.000 0.049 0.000 0.881 650 D CB 1.250 42.071 40.800 0.035 0.000 1.191 650 D HN 0.266 nan 8.370 nan 0.000 0.445 651 L N 0.000 121.243 121.223 0.033 0.000 2.949 651 L HA 0.000 4.376 4.340 0.060 0.000 0.249 651 L CA 0.000 54.858 54.840 0.030 0.000 0.813 651 L CB 0.000 42.071 42.059 0.021 0.000 0.961 651 L HN 0.000 nan 8.230 nan 0.000 0.502