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 3bh7_1_B DATA FIRST_RESID 37 DATA SEQUENCE PKDYMFSGLK DETVGRLPGT VAGQQFLIQD CENCNIYIFD HSATVTIDDC DATA SEQUENCE TNCIIFLGPV KGSVFFRNCR DCKCTLACQQ FRVRDCRKLE VFLCCATQPI DATA SEQUENCE IESSSNIKFG CFQWYYPELA FQFKDAGLSI FNNTWSNIHD FTPVSGELNW DATA SEQUENCE SLLPEDAVVQ DYVPIPTTEE LKAVRVSTEA NRSIVPISRG QRQKSSDESC DATA SEQUENCE LVVLFAGDYT IANARKLIDE MVGKGFFLVQ TKEVSMKAED AQRVFREKAP DATA SEQUENCE DFLPLLNKGP VIALEFNGDG AVEVCQLIVN EIFNGTKMFV SESKETASGD DATA SEQUENCE VDSFYNFADI QMGI 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 37 P HA 0.000 nan 4.420 nan 0.000 0.216 37 P C 0.000 177.344 177.300 0.073 0.000 1.155 37 P CA 0.000 63.146 63.100 0.077 0.000 0.800 37 P CB 0.000 31.719 31.700 0.032 0.000 0.726 38 K N 0.061 120.531 120.400 0.116 0.000 2.252 38 K HA -0.020 4.295 4.320 -0.008 0.000 0.094 38 K C -1.143 175.406 176.600 -0.084 0.000 1.456 38 K CA 0.120 56.434 56.287 0.045 0.000 0.461 38 K CB -1.808 30.667 32.500 -0.041 0.000 2.785 38 K HN 0.056 nan 8.250 nan 0.000 0.568 39 D N 0.449 120.774 120.400 -0.125 0.000 2.403 39 D HA -0.062 4.574 4.640 -0.008 0.000 0.260 39 D C -0.130 175.841 176.300 -0.547 0.000 1.243 39 D CA 0.314 54.153 54.000 -0.268 0.000 0.918 39 D CB -0.534 40.125 40.800 -0.234 0.000 0.939 39 D HN 0.457 nan 8.370 nan 0.000 0.507 40 Y N 0.603 120.673 120.300 -0.383 0.000 2.751 40 Y HA 0.310 4.855 4.550 -0.008 0.000 0.289 40 Y C 0.469 175.469 175.900 -1.500 0.000 1.110 40 Y CA -0.846 56.811 58.100 -0.739 0.000 1.251 40 Y CB -0.113 38.115 38.460 -0.386 0.000 1.178 40 Y HN 0.066 nan 8.280 nan 0.000 0.540 41 M N -1.556 117.364 119.600 -1.132 0.000 2.470 41 M HA 0.566 5.041 4.480 -0.008 0.000 0.285 41 M C -2.163 173.790 176.300 -0.578 0.000 1.213 41 M CA -0.644 54.081 55.300 -0.960 0.000 0.901 41 M CB 2.191 34.525 32.600 -0.443 0.000 1.718 41 M HN -0.028 nan 8.290 nan 0.000 0.469 42 F N 1.220 121.136 119.950 -0.057 0.000 2.426 42 F HA 0.660 5.182 4.527 -0.007 0.000 0.348 42 F C 0.087 175.889 175.800 0.003 0.000 1.124 42 F CA -0.876 57.153 58.000 0.048 0.000 1.008 42 F CB 2.096 41.185 39.000 0.149 0.000 1.139 42 F HN 0.756 nan 8.300 nan 0.000 0.452 43 S N 2.202 118.010 115.700 0.180 0.000 2.614 43 S HA 0.558 5.023 4.470 -0.008 0.000 0.288 43 S C 0.273 174.911 174.600 0.063 0.000 1.137 43 S CA 0.163 58.411 58.200 0.080 0.000 0.992 43 S CB 1.362 64.576 63.200 0.023 0.000 1.026 43 S HN 1.169 nan 8.310 nan 0.000 0.486 44 G N 3.348 112.174 108.800 0.045 0.000 2.168 44 G HA2 -0.209 3.746 3.960 -0.008 0.000 0.257 44 G HA3 -0.209 3.746 3.960 -0.008 0.000 0.257 44 G C -0.000 174.915 174.900 0.026 0.000 0.997 44 G CA 0.637 45.754 45.100 0.028 0.000 0.708 44 G HN 0.778 nan 8.290 nan 0.000 0.520 45 L N -0.757 120.485 121.223 0.031 0.000 2.417 45 L HA 0.575 4.911 4.340 -0.008 0.000 0.268 45 L C 0.656 177.526 176.870 0.000 0.000 1.158 45 L CA -0.004 54.842 54.840 0.008 0.000 0.819 45 L CB 0.953 43.002 42.059 -0.016 0.000 1.112 45 L HN 0.083 nan 8.230 nan 0.000 0.458 46 K N 1.655 122.051 120.400 -0.007 0.000 2.482 46 K HA 0.222 4.537 4.320 -0.008 0.000 0.251 46 K C -1.060 175.534 176.600 -0.009 0.000 0.936 46 K CA -0.795 55.489 56.287 -0.004 0.000 0.791 46 K CB 1.800 34.300 32.500 0.001 0.000 1.213 46 K HN 0.543 nan 8.250 nan 0.000 0.428 47 D N 1.763 122.159 120.400 -0.007 0.000 2.708 47 D HA -0.193 4.442 4.640 -0.008 0.000 0.236 47 D C -0.569 175.725 176.300 -0.011 0.000 1.146 47 D CA 1.369 55.365 54.000 -0.006 0.000 0.662 47 D CB -0.370 40.430 40.800 -0.001 0.000 1.059 47 D HN 0.592 nan 8.370 nan 0.000 0.428 48 E N -0.536 119.649 120.200 -0.025 0.000 2.263 48 E HA 0.501 4.847 4.350 -0.008 0.000 0.264 48 E C -0.160 176.415 176.600 -0.042 0.000 0.923 48 E CA -0.632 55.745 56.400 -0.039 0.000 0.802 48 E CB 2.231 31.892 29.700 -0.066 0.000 1.228 48 E HN -0.001 nan 8.360 nan 0.000 0.417 49 T N 0.914 115.450 114.554 -0.030 0.000 2.809 49 T HA 0.511 4.856 4.350 -0.008 0.000 0.284 49 T C -1.331 173.341 174.700 -0.047 0.000 0.992 49 T CA -0.516 61.584 62.100 -0.000 0.000 0.957 49 T CB 0.854 69.767 68.868 0.075 0.000 0.942 49 T HN 0.196 nan 8.240 nan 0.000 0.439 50 V N 3.714 123.557 119.914 -0.119 0.000 3.130 50 V HA 1.036 5.151 4.120 -0.008 0.000 0.310 50 V C 0.047 176.043 176.094 -0.164 0.000 1.158 50 V CA 0.334 62.483 62.300 -0.252 0.000 1.029 50 V CB 2.143 33.578 31.823 -0.646 0.000 1.057 50 V HN 1.250 nan 8.190 nan 0.000 0.436 51 G N 2.864 111.629 108.800 -0.058 0.000 2.488 51 G HA2 0.605 4.560 3.960 -0.008 0.000 0.301 51 G HA3 0.605 4.560 3.960 -0.008 0.000 0.301 51 G C -2.108 172.916 174.900 0.207 0.000 1.339 51 G CA -0.839 44.321 45.100 0.100 0.000 0.803 51 G HN 0.588 nan 8.290 nan 0.000 0.482 52 R N 0.048 120.611 120.500 0.104 0.000 2.532 52 R HA 0.461 4.796 4.340 -0.008 0.000 0.297 52 R C -0.479 175.896 176.300 0.124 0.000 0.984 52 R CA -0.683 55.470 56.100 0.087 0.000 0.884 52 R CB 1.738 32.023 30.300 -0.025 0.000 1.182 52 R HN 0.477 nan 8.270 nan 0.000 0.442 53 L N 3.668 124.968 121.223 0.128 0.000 2.453 53 L HA 0.343 4.679 4.340 -0.008 0.000 0.261 53 L C -1.818 175.130 176.870 0.130 0.000 1.179 53 L CA -1.921 53.004 54.840 0.140 0.000 0.813 53 L CB 0.394 42.504 42.059 0.085 0.000 1.110 53 L HN 0.176 nan 8.230 nan 0.000 0.466 54 P HA -0.038 nan 4.420 nan 0.000 0.261 54 P C 0.685 178.057 177.300 0.121 0.000 1.173 54 P CA 1.159 64.355 63.100 0.159 0.000 0.760 54 P CB 0.502 32.294 31.700 0.153 0.000 0.783 55 G N 2.357 111.235 108.800 0.129 0.000 2.234 55 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.235 55 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.235 55 G C 0.957 175.906 174.900 0.082 0.000 0.997 55 G CA 0.501 45.663 45.100 0.103 0.000 0.623 55 G HN 0.623 nan 8.290 nan 0.000 0.514 56 T N -1.753 112.845 114.554 0.073 0.000 3.065 56 T HA 0.475 4.820 4.350 -0.008 0.000 0.252 56 T C 1.964 176.707 174.700 0.071 0.000 1.099 56 T CA 1.678 63.809 62.100 0.051 0.000 1.063 56 T CB 0.540 69.424 68.868 0.028 0.000 0.948 56 T HN 0.560 nan 8.240 nan 0.000 0.506 57 V N 0.450 120.422 119.914 0.096 0.000 2.911 57 V HA 0.564 4.679 4.120 -0.008 0.000 0.237 57 V C 1.749 177.892 176.094 0.082 0.000 1.156 57 V CA 0.163 62.579 62.300 0.193 0.000 1.180 57 V CB -0.699 31.185 31.823 0.103 0.000 0.932 57 V HN 0.622 nan 8.190 nan 0.000 0.483 58 A N 0.552 123.297 122.820 -0.125 0.000 2.687 58 A HA 0.020 4.336 4.320 -0.008 0.000 0.299 58 A C 1.628 179.006 177.584 -0.342 0.000 1.497 58 A CA 1.266 53.156 52.037 -0.245 0.000 0.751 58 A CB -1.738 17.274 19.000 0.019 0.000 1.048 58 A HN 2.102 nan 8.150 nan 0.000 0.464 59 G N -2.419 106.009 108.800 -0.620 0.000 2.176 59 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.253 59 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.253 59 G C 0.071 174.917 174.900 -0.089 0.000 0.979 59 G CA 0.738 45.699 45.100 -0.231 0.000 0.641 59 G HN 1.285 nan 8.290 nan 0.000 0.530 60 Q N 0.175 119.911 119.800 -0.106 0.000 2.368 60 Q HA 0.293 4.628 4.340 -0.008 0.000 0.237 60 Q C 0.711 176.666 176.000 -0.076 0.000 0.987 60 Q CA -0.215 55.491 55.803 -0.162 0.000 0.896 60 Q CB 0.667 29.153 28.738 -0.420 0.000 1.241 60 Q HN 0.680 nan 8.270 nan 0.000 0.485 61 Q N 0.981 120.711 119.800 -0.117 0.000 2.361 61 Q HA 0.153 4.488 4.340 -0.008 0.000 0.276 61 Q C -1.473 174.547 176.000 0.033 0.000 1.022 61 Q CA 0.267 56.042 55.803 -0.047 0.000 0.898 61 Q CB 0.419 29.102 28.738 -0.092 0.000 1.246 61 Q HN 0.452 nan 8.270 nan 0.000 0.410 62 F N 3.394 123.302 119.950 -0.069 0.000 2.551 62 F HA 0.544 5.067 4.527 -0.006 0.000 0.316 62 F C -1.373 174.367 175.800 -0.100 0.000 1.089 62 F CA -0.830 57.127 58.000 -0.072 0.000 0.915 62 F CB 1.424 40.371 39.000 -0.087 0.000 1.186 62 F HN 0.460 nan 8.300 nan 0.000 0.456 63 L N 6.084 127.087 121.223 -0.365 0.000 2.386 63 L HA 0.632 4.967 4.340 -0.008 0.000 0.271 63 L C -1.162 175.648 176.870 -0.100 0.000 0.993 63 L CA -0.760 53.968 54.840 -0.185 0.000 0.819 63 L CB 2.337 44.261 42.059 -0.226 0.000 1.294 63 L HN 0.461 nan 8.230 nan 0.000 0.414 64 I N 2.969 123.549 120.570 0.015 0.000 2.478 64 I HA 0.400 4.565 4.170 -0.008 0.000 0.287 64 I C -0.933 175.202 176.117 0.029 0.000 1.042 64 I CA -0.360 60.997 61.300 0.094 0.000 1.067 64 I CB 2.021 40.119 38.000 0.163 0.000 1.233 64 I HN 0.651 nan 8.210 nan 0.000 0.431 65 Q N 4.586 124.412 119.800 0.043 0.000 2.353 65 Q HA 0.370 4.706 4.340 -0.008 0.000 0.275 65 Q C -1.282 174.736 176.000 0.031 0.000 1.029 65 Q CA -0.949 54.863 55.803 0.015 0.000 0.848 65 Q CB 2.397 31.123 28.738 -0.021 0.000 1.390 65 Q HN 0.594 nan 8.270 nan 0.000 0.401 66 D N 0.122 120.535 120.400 0.022 0.000 2.723 66 D HA -0.146 4.490 4.640 -0.008 0.000 0.236 66 D C -0.843 175.475 176.300 0.031 0.000 1.138 66 D CA 0.763 54.775 54.000 0.021 0.000 0.676 66 D CB -1.593 39.213 40.800 0.011 0.000 1.069 66 D HN 0.556 nan 8.370 nan 0.000 0.430 67 C N 1.387 120.712 119.300 0.042 0.000 2.341 67 C HA 0.501 4.957 4.460 -0.008 0.000 0.338 67 C C 0.624 175.632 174.990 0.030 0.000 1.257 67 C CA -0.693 58.348 59.018 0.038 0.000 1.883 67 C CB 1.250 29.021 27.740 0.052 0.000 2.334 67 C HN 0.234 nan 8.230 nan 0.000 0.524 68 E N 2.118 122.329 120.200 0.018 0.000 2.272 68 E HA 0.369 4.714 4.350 -0.008 0.000 0.269 68 E C -0.741 175.864 176.600 0.008 0.000 0.877 68 E CA -0.694 55.715 56.400 0.016 0.000 0.755 68 E CB 0.878 30.586 29.700 0.014 0.000 1.192 68 E HN 0.623 nan 8.360 nan 0.000 0.422 69 N N 0.382 119.088 118.700 0.010 0.000 2.740 69 N HA -0.143 4.592 4.740 -0.008 0.000 0.248 69 N C -1.110 174.399 175.510 -0.002 0.000 1.062 69 N CA 0.757 53.811 53.050 0.006 0.000 0.704 69 N CB -2.016 36.474 38.487 0.006 0.000 0.968 69 N HN 0.523 nan 8.380 nan 0.000 0.547 70 C N 0.788 120.083 119.300 -0.009 0.000 2.456 70 C HA 0.439 4.894 4.460 -0.008 0.000 0.325 70 C C 0.307 175.266 174.990 -0.053 0.000 1.217 70 C CA -1.000 57.998 59.018 -0.034 0.000 1.687 70 C CB 1.540 29.250 27.740 -0.050 0.000 2.270 70 C HN 0.277 nan 8.230 nan 0.000 0.499 71 N N 2.741 121.404 118.700 -0.061 0.000 2.444 71 N HA 0.573 5.308 4.740 -0.008 0.000 0.262 71 N C -1.105 174.266 175.510 -0.231 0.000 0.974 71 N CA -0.049 52.931 53.050 -0.116 0.000 0.933 71 N CB 1.127 39.671 38.487 0.095 0.000 1.137 71 N HN 0.550 nan 8.380 nan 0.000 0.498 72 I N 2.518 122.821 120.570 -0.445 0.000 2.418 72 I HA 0.295 4.461 4.170 -0.008 0.000 0.287 72 I C -1.055 174.730 176.117 -0.554 0.000 1.008 72 I CA -0.729 60.359 61.300 -0.353 0.000 1.104 72 I CB 1.007 38.920 38.000 -0.145 0.000 1.264 72 I HN 0.337 nan 8.210 nan 0.000 0.438 73 Y N 6.829 127.028 120.300 -0.169 0.000 2.526 73 Y HA 0.386 4.932 4.550 -0.007 0.000 0.328 73 Y C 0.100 175.701 175.900 -0.498 0.000 0.995 73 Y CA -0.595 57.271 58.100 -0.390 0.000 1.304 73 Y CB 1.440 39.536 38.460 -0.606 0.000 1.096 73 Y HN 0.453 nan 8.280 nan 0.000 0.499 74 I N 4.318 124.756 120.570 -0.220 0.000 2.260 74 I HA 0.220 4.386 4.170 -0.008 0.000 0.297 74 I C -0.931 175.201 176.117 0.026 0.000 1.143 74 I CA -0.036 61.141 61.300 -0.204 0.000 1.271 74 I CB -0.125 37.633 38.000 -0.403 0.000 1.461 74 I HN 0.561 nan 8.210 nan 0.000 0.530 75 F N 5.546 125.620 119.950 0.207 0.000 2.833 75 F HA 0.300 4.823 4.527 -0.007 0.000 0.327 75 F C 0.250 176.187 175.800 0.229 0.000 1.184 75 F CA -0.368 57.755 58.000 0.205 0.000 1.328 75 F CB -0.101 38.765 39.000 -0.223 0.000 1.440 75 F HN 0.509 nan 8.300 nan 0.000 0.569 76 D N -0.866 119.743 120.400 0.348 0.000 2.615 76 D HA 0.144 4.779 4.640 -0.008 0.000 0.267 76 D C -0.868 175.542 176.300 0.184 0.000 1.236 76 D CA -0.762 53.396 54.000 0.262 0.000 0.839 76 D CB 1.118 41.992 40.800 0.124 0.000 1.380 76 D HN 0.271 nan 8.370 nan 0.000 0.433 77 H N -1.121 118.012 119.070 0.106 0.000 2.551 77 H HA 0.744 5.296 4.556 -0.007 0.000 0.358 77 H C -0.366 174.981 175.328 0.031 0.000 1.151 77 H CA -0.425 55.640 56.048 0.029 0.000 1.374 77 H CB 0.981 30.753 29.762 0.016 0.000 1.473 77 H HN 0.173 nan 8.280 nan 0.000 0.574 78 S N 1.180 116.881 115.700 0.003 0.000 2.618 78 S HA 0.630 5.095 4.470 -0.008 0.000 0.277 78 S C 0.731 175.346 174.600 0.025 0.000 1.138 78 S CA -0.592 57.595 58.200 -0.022 0.000 0.844 78 S CB 1.576 64.779 63.200 0.004 0.000 1.127 78 S HN 0.950 nan 8.310 nan 0.000 0.474 79 A N 0.635 123.462 122.820 0.012 0.000 1.874 79 A HA 0.476 4.791 4.320 -0.008 0.000 0.214 79 A C 1.219 178.808 177.584 0.008 0.000 1.189 79 A CA 1.543 53.587 52.037 0.013 0.000 0.615 79 A CB -0.671 18.323 19.000 -0.010 0.000 0.830 79 A HN 1.282 nan 8.150 nan 0.000 0.443 80 T N -2.227 112.332 114.554 0.008 0.000 2.886 80 T HA 0.502 4.847 4.350 -0.008 0.000 0.330 80 T C -2.088 172.622 174.700 0.016 0.000 1.488 80 T CA -0.281 61.823 62.100 0.008 0.000 1.054 80 T CB 1.414 70.285 68.868 0.004 0.000 1.348 80 T HN 0.360 nan 8.240 nan 0.000 0.489 81 V N 3.410 123.326 119.914 0.004 0.000 2.638 81 V HA 0.742 4.858 4.120 -0.008 0.000 0.306 81 V C 0.083 176.146 176.094 -0.052 0.000 1.052 81 V CA -0.807 61.489 62.300 -0.007 0.000 0.885 81 V CB 1.964 33.768 31.823 -0.031 0.000 0.999 81 V HN 1.121 nan 8.190 nan 0.000 0.424 82 T N 1.923 116.437 114.554 -0.068 0.000 2.829 82 T HA 0.852 5.198 4.350 -0.008 0.000 0.280 82 T C -0.900 173.697 174.700 -0.173 0.000 0.999 82 T CA -0.546 61.481 62.100 -0.121 0.000 0.983 82 T CB 1.508 70.309 68.868 -0.112 0.000 0.968 82 T HN 0.284 nan 8.240 nan 0.000 0.446 83 I N 2.802 123.206 120.570 -0.277 0.000 2.411 83 I HA 0.396 4.562 4.170 -0.008 0.000 0.284 83 I C -0.502 175.545 176.117 -0.116 0.000 1.012 83 I CA -0.379 60.786 61.300 -0.226 0.000 1.119 83 I CB 1.610 39.346 38.000 -0.440 0.000 1.261 83 I HN 0.647 nan 8.210 nan 0.000 0.448 84 D N 6.321 126.682 120.400 -0.065 0.000 2.391 84 D HA 0.221 4.856 4.640 -0.008 0.000 0.245 84 D C -0.586 175.710 176.300 -0.007 0.000 1.069 84 D CA -0.137 53.831 54.000 -0.055 0.000 0.831 84 D CB 1.904 42.652 40.800 -0.087 0.000 1.204 84 D HN 0.554 nan 8.370 nan 0.000 0.503 85 D N 1.092 121.497 120.400 0.008 0.000 2.699 85 D HA -0.164 4.471 4.640 -0.008 0.000 0.239 85 D C -0.412 175.910 176.300 0.035 0.000 1.136 85 D CA 0.668 54.678 54.000 0.017 0.000 0.668 85 D CB -1.258 39.541 40.800 -0.001 0.000 1.060 85 D HN 0.279 nan 8.370 nan 0.000 0.429 86 C N 0.266 119.604 119.300 0.064 0.000 2.376 86 C HA 0.636 5.091 4.460 -0.008 0.000 0.335 86 C C 0.810 175.840 174.990 0.067 0.000 1.229 86 C CA -0.170 58.891 59.018 0.072 0.000 1.867 86 C CB 1.860 29.663 27.740 0.104 0.000 2.319 86 C HN 0.266 nan 8.230 nan 0.000 0.515 87 T N 3.259 117.842 114.554 0.049 0.000 2.928 87 T HA 0.356 4.701 4.350 -0.008 0.000 0.296 87 T C -0.184 174.534 174.700 0.031 0.000 1.000 87 T CA -0.399 61.723 62.100 0.036 0.000 0.989 87 T CB 0.777 69.661 68.868 0.026 0.000 1.005 87 T HN 0.764 nan 8.240 nan 0.000 0.442 88 N N 0.553 119.270 118.700 0.028 0.000 2.740 88 N HA -0.155 4.580 4.740 -0.008 0.000 0.248 88 N C -0.511 175.013 175.510 0.023 0.000 1.062 88 N CA 0.409 53.472 53.050 0.022 0.000 0.704 88 N CB -1.581 36.916 38.487 0.016 0.000 0.968 88 N HN 0.571 nan 8.380 nan 0.000 0.547 89 C N 0.519 119.838 119.300 0.032 0.000 2.366 89 C HA 0.661 5.116 4.460 -0.008 0.000 0.345 89 C C 1.188 176.189 174.990 0.018 0.000 1.209 89 C CA -0.718 58.313 59.018 0.023 0.000 2.050 89 C CB 1.091 28.855 27.740 0.040 0.000 2.359 89 C HN 0.280 nan 8.230 nan 0.000 0.527 90 I N 3.056 123.612 120.570 -0.024 0.000 2.339 90 I HA 0.480 4.646 4.170 -0.008 0.000 0.290 90 I C -0.543 175.464 176.117 -0.184 0.000 0.994 90 I CA 0.097 61.368 61.300 -0.049 0.000 1.191 90 I CB 0.655 38.644 38.000 -0.018 0.000 1.343 90 I HN 0.460 nan 8.210 nan 0.000 0.458 91 I N 6.617 127.118 120.570 -0.115 0.000 2.478 91 I HA 0.309 4.475 4.170 -0.008 0.000 0.287 91 I C -0.941 175.095 176.117 -0.134 0.000 1.042 91 I CA -0.568 60.641 61.300 -0.152 0.000 1.067 91 I CB 1.865 39.880 38.000 0.025 0.000 1.233 91 I HN 0.375 nan 8.210 nan 0.000 0.431 92 F N 7.669 127.382 119.950 -0.396 0.000 2.427 92 F HA 0.652 5.175 4.527 -0.007 0.000 0.346 92 F C -1.185 174.467 175.800 -0.248 0.000 1.120 92 F CA -0.511 57.280 58.000 -0.349 0.000 1.033 92 F CB 0.887 39.629 39.000 -0.430 0.000 1.126 92 F HN 0.227 nan 8.300 nan 0.000 0.462 93 L N 6.776 127.428 121.223 -0.952 0.000 2.305 93 L HA 0.511 4.846 4.340 -0.008 0.000 0.284 93 L C 0.753 177.044 176.870 -0.965 0.000 1.013 93 L CA -0.997 53.427 54.840 -0.694 0.000 0.819 93 L CB 1.293 43.156 42.059 -0.328 0.000 1.227 93 L HN 0.817 nan 8.230 nan 0.000 0.417 94 G N 3.175 111.698 108.800 -0.462 0.000 2.699 94 G HA2 0.222 4.177 3.960 -0.008 0.000 0.246 94 G HA3 0.222 4.177 3.960 -0.008 0.000 0.246 94 G C -2.508 172.271 174.900 -0.202 0.000 1.219 94 G CA -0.928 44.124 45.100 -0.079 0.000 0.866 94 G HN 0.361 nan 8.290 nan 0.000 0.572 95 P HA 0.078 nan 4.420 nan 0.000 0.258 95 P C -0.298 176.892 177.300 -0.182 0.000 1.172 95 P CA 0.050 62.878 63.100 -0.453 0.000 0.762 95 P CB 0.567 31.831 31.700 -0.727 0.000 0.764 96 V N 5.375 125.197 119.914 -0.154 0.000 2.350 96 V HA 0.157 4.272 4.120 -0.008 0.000 0.276 96 V C 1.709 177.781 176.094 -0.036 0.000 1.028 96 V CA -0.220 62.045 62.300 -0.059 0.000 0.860 96 V CB 1.226 33.026 31.823 -0.039 0.000 0.990 96 V HN 0.530 nan 8.190 nan 0.000 0.453 97 K N 3.551 123.952 120.400 0.001 0.000 2.097 97 K HA -0.042 4.273 4.320 -0.008 0.000 0.206 97 K C 1.217 177.819 176.600 0.004 0.000 1.049 97 K CA 1.570 57.862 56.287 0.008 0.000 0.933 97 K CB -0.007 32.516 32.500 0.037 0.000 0.717 97 K HN 0.861 nan 8.250 nan 0.000 0.442 98 G N -0.260 108.543 108.800 0.005 0.000 3.271 98 G HA2 0.174 4.129 3.960 -0.008 0.000 0.174 98 G HA3 0.174 4.129 3.960 -0.008 0.000 0.174 98 G C -0.755 174.148 174.900 0.004 0.000 1.385 98 G CA -0.096 45.006 45.100 0.002 0.000 0.979 98 G HN 0.356 nan 8.290 nan 0.000 0.610 99 S N -1.114 114.586 115.700 0.000 0.000 2.616 99 S HA 0.619 5.085 4.470 -0.008 0.000 0.277 99 S C -0.633 173.976 174.600 0.014 0.000 1.234 99 S CA -0.592 57.605 58.200 -0.005 0.000 1.028 99 S CB 1.835 65.007 63.200 -0.047 0.000 0.988 99 S HN 0.428 nan 8.310 nan 0.000 0.522 100 V N 2.945 122.878 119.914 0.033 0.000 2.417 100 V HA 0.483 4.599 4.120 -0.008 0.000 0.291 100 V C -0.956 175.117 176.094 -0.036 0.000 1.024 100 V CA -0.631 61.683 62.300 0.024 0.000 0.861 100 V CB 0.952 32.859 31.823 0.141 0.000 0.985 100 V HN 0.932 nan 8.190 nan 0.000 0.436 101 F N 4.950 124.757 119.950 -0.237 0.000 2.496 101 F HA 0.569 5.092 4.527 -0.007 0.000 0.341 101 F C -0.834 174.789 175.800 -0.295 0.000 1.134 101 F CA -0.842 57.023 58.000 -0.226 0.000 0.968 101 F CB 1.152 40.063 39.000 -0.147 0.000 1.205 101 F HN 0.371 nan 8.300 nan 0.000 0.436 102 F N 4.780 124.853 119.950 0.206 0.000 2.411 102 F HA 0.523 5.045 4.527 -0.007 0.000 0.350 102 F C -0.218 175.605 175.800 0.038 0.000 1.114 102 F CA -0.435 57.604 58.000 0.065 0.000 1.135 102 F CB 1.261 40.272 39.000 0.019 0.000 1.120 102 F HN 0.328 nan 8.300 nan 0.000 0.495 103 R N 2.404 122.943 120.500 0.064 0.000 2.532 103 R HA 0.362 4.697 4.340 -0.008 0.000 0.297 103 R C -0.512 175.791 176.300 0.005 0.000 0.984 103 R CA -0.971 55.100 56.100 -0.048 0.000 0.884 103 R CB 1.051 31.179 30.300 -0.287 0.000 1.182 103 R HN 0.586 nan 8.270 nan 0.000 0.442 104 N N 0.514 119.228 118.700 0.024 0.000 2.740 104 N HA -0.185 4.551 4.740 -0.008 0.000 0.248 104 N C -1.070 174.470 175.510 0.050 0.000 1.062 104 N CA 0.795 53.859 53.050 0.024 0.000 0.704 104 N CB -1.096 37.388 38.487 -0.006 0.000 0.968 104 N HN 0.444 nan 8.380 nan 0.000 0.547 105 C N 0.730 120.081 119.300 0.086 0.000 2.391 105 C HA 0.707 5.163 4.460 -0.008 0.000 0.339 105 C C 0.867 175.889 174.990 0.054 0.000 1.205 105 C CA -0.797 58.281 59.018 0.100 0.000 1.937 105 C CB 1.595 29.460 27.740 0.208 0.000 2.341 105 C HN 0.392 nan 8.230 nan 0.000 0.516 106 R N 1.000 121.524 120.500 0.041 0.000 2.725 106 R HA 0.515 4.851 4.340 -0.008 0.000 0.277 106 R C -1.094 175.214 176.300 0.014 0.000 0.987 106 R CA -0.497 55.615 56.100 0.020 0.000 0.901 106 R CB 0.766 31.078 30.300 0.020 0.000 1.207 106 R HN 0.750 nan 8.270 nan 0.000 0.463 107 D N 0.646 121.048 120.400 0.002 0.000 2.689 107 D HA -0.159 4.477 4.640 -0.008 0.000 0.237 107 D C -0.695 175.609 176.300 0.007 0.000 1.148 107 D CA 0.797 54.799 54.000 0.004 0.000 0.656 107 D CB -1.159 39.647 40.800 0.010 0.000 1.050 107 D HN 0.492 nan 8.370 nan 0.000 0.426 108 C N 0.758 120.050 119.300 -0.013 0.000 2.391 108 C HA 0.504 4.959 4.460 -0.008 0.000 0.339 108 C C 0.700 175.680 174.990 -0.016 0.000 1.205 108 C CA -0.778 58.238 59.018 -0.003 0.000 1.937 108 C CB 1.846 29.593 27.740 0.011 0.000 2.341 108 C HN 0.092 nan 8.230 nan 0.000 0.516 109 K N 1.791 122.215 120.400 0.039 0.000 2.413 109 K HA 0.673 4.988 4.320 -0.008 0.000 0.257 109 K C -1.440 175.220 176.600 0.101 0.000 0.946 109 K CA -0.183 56.162 56.287 0.097 0.000 0.823 109 K CB 1.489 34.113 32.500 0.206 0.000 1.109 109 K HN 0.706 nan 8.250 nan 0.000 0.427 110 C N 1.324 120.675 119.300 0.084 0.000 2.698 110 C HA 0.529 4.984 4.460 -0.008 0.000 0.309 110 C C -0.224 174.839 174.990 0.121 0.000 1.186 110 C CA -0.744 58.326 59.018 0.086 0.000 1.474 110 C CB 1.995 29.790 27.740 0.091 0.000 2.020 110 C HN 0.717 nan 8.230 nan 0.000 0.474 111 T N 3.499 118.083 114.554 0.050 0.000 2.809 111 T HA 0.778 5.123 4.350 -0.008 0.000 0.284 111 T C -0.778 173.814 174.700 -0.180 0.000 0.992 111 T CA -0.320 61.769 62.100 -0.019 0.000 0.957 111 T CB 0.919 69.709 68.868 -0.130 0.000 0.942 111 T HN 0.729 nan 8.240 nan 0.000 0.439 112 L N 0.660 121.906 121.223 0.039 0.000 2.582 112 L HA 1.041 5.377 4.340 -0.008 0.000 0.257 112 L C -1.328 175.682 176.870 0.233 0.000 0.974 112 L CA -1.248 53.608 54.840 0.027 0.000 0.851 112 L CB 1.435 43.502 42.059 0.013 0.000 1.424 112 L HN 0.611 nan 8.230 nan 0.000 0.412 113 A N 0.943 123.762 122.820 -0.003 0.000 2.355 113 A HA 0.992 5.307 4.320 -0.008 0.000 0.317 113 A C -0.304 177.205 177.584 -0.126 0.000 1.094 113 A CA 0.035 51.981 52.037 -0.151 0.000 0.764 113 A CB 1.086 19.766 19.000 -0.533 0.000 1.230 113 A HN 1.807 nan 8.150 nan 0.000 0.448 114 C N 0.425 119.704 119.300 -0.035 0.000 3.321 114 C HA 0.625 5.080 4.460 -0.008 0.000 0.329 114 C C 0.871 175.876 174.990 0.024 0.000 1.394 114 C CA -0.393 58.628 59.018 0.005 0.000 1.291 114 C CB 1.097 28.895 27.740 0.096 0.000 1.606 114 C HN 1.024 nan 8.230 nan 0.000 0.463 115 Q N 0.234 120.046 119.800 0.020 0.000 2.096 115 Q HA 0.098 4.433 4.340 -0.008 0.000 0.197 115 Q C 0.283 176.302 176.000 0.032 0.000 0.964 115 Q CA 1.365 57.180 55.803 0.020 0.000 0.838 115 Q CB 0.197 28.939 28.738 0.006 0.000 0.906 115 Q HN 0.839 nan 8.270 nan 0.000 0.444 116 Q N -0.262 119.564 119.800 0.043 0.000 2.375 116 Q HA 0.381 4.716 4.340 -0.008 0.000 0.271 116 Q C -1.804 174.273 176.000 0.128 0.000 1.074 116 Q CA -0.608 55.224 55.803 0.049 0.000 0.808 116 Q CB 2.157 30.882 28.738 -0.022 0.000 1.327 116 Q HN 0.136 nan 8.270 nan 0.000 0.441 117 F N 1.939 121.882 119.950 -0.012 0.000 2.449 117 F HA 0.547 5.070 4.527 -0.006 0.000 0.342 117 F C -0.933 174.866 175.800 -0.003 0.000 1.127 117 F CA -0.433 57.594 58.000 0.045 0.000 0.975 117 F CB 1.075 40.153 39.000 0.130 0.000 1.146 117 F HN 0.391 nan 8.300 nan 0.000 0.444 118 R N 4.414 124.534 120.500 -0.633 0.000 2.686 118 R HA 0.805 5.140 4.340 -0.008 0.000 0.283 118 R C -1.767 174.254 176.300 -0.465 0.000 0.978 118 R CA -1.104 54.624 56.100 -0.619 0.000 0.897 118 R CB 2.558 32.179 30.300 -1.132 0.000 1.192 118 R HN 0.441 nan 8.270 nan 0.000 0.457 119 V N 2.359 122.181 119.914 -0.153 0.000 2.638 119 V HA 0.564 4.679 4.120 -0.008 0.000 0.306 119 V C -0.584 175.648 176.094 0.231 0.000 1.052 119 V CA -0.826 61.534 62.300 0.099 0.000 0.885 119 V CB 2.038 33.904 31.823 0.072 0.000 0.999 119 V HN 0.662 nan 8.190 nan 0.000 0.424 120 R N 2.594 123.270 120.500 0.293 0.000 2.564 120 R HA 0.457 4.792 4.340 -0.008 0.000 0.284 120 R C -1.099 175.268 176.300 0.112 0.000 1.031 120 R CA -0.421 55.799 56.100 0.200 0.000 0.904 120 R CB 1.413 31.848 30.300 0.226 0.000 1.199 120 R HN 0.815 nan 8.270 nan 0.000 0.443 121 D N 1.357 121.809 120.400 0.086 0.000 2.746 121 D HA -0.168 4.468 4.640 -0.008 0.000 0.236 121 D C -0.988 175.347 176.300 0.058 0.000 1.129 121 D CA 0.879 54.913 54.000 0.056 0.000 0.691 121 D CB -1.303 39.514 40.800 0.028 0.000 1.077 121 D HN 0.361 nan 8.370 nan 0.000 0.432 122 C N 0.195 119.537 119.300 0.071 0.000 2.562 122 C HA 0.782 5.237 4.460 -0.008 0.000 0.332 122 C C 0.662 175.678 174.990 0.044 0.000 1.201 122 C CA -0.808 58.244 59.018 0.057 0.000 1.803 122 C CB 2.550 30.325 27.740 0.059 0.000 2.328 122 C HN 0.320 nan 8.230 nan 0.000 0.500 123 R N 0.855 121.370 120.500 0.025 0.000 2.604 123 R HA 0.430 4.766 4.340 -0.008 0.000 0.281 123 R C -1.054 175.246 176.300 0.001 0.000 1.020 123 R CA -0.506 55.606 56.100 0.021 0.000 0.899 123 R CB 0.682 30.996 30.300 0.024 0.000 1.205 123 R HN 0.772 nan 8.270 nan 0.000 0.450 124 K N 2.494 122.893 120.400 -0.002 0.000 3.393 124 K HA -0.160 4.156 4.320 -0.008 0.000 0.272 124 K C -1.020 175.553 176.600 -0.046 0.000 1.004 124 K CA 0.604 56.884 56.287 -0.013 0.000 0.764 124 K CB -1.050 31.451 32.500 0.001 0.000 1.373 124 K HN 0.456 nan 8.250 nan 0.000 0.458 125 L N 0.672 121.837 121.223 -0.095 0.000 2.334 125 L HA 0.452 4.787 4.340 -0.008 0.000 0.275 125 L C 0.274 177.013 176.870 -0.217 0.000 1.036 125 L CA -0.641 54.090 54.840 -0.181 0.000 0.807 125 L CB 1.654 43.541 42.059 -0.287 0.000 1.231 125 L HN 0.173 nan 8.230 nan 0.000 0.438 126 E N 1.900 121.972 120.200 -0.213 0.000 2.244 126 E HA 0.470 4.815 4.350 -0.008 0.000 0.260 126 E C -1.453 174.934 176.600 -0.355 0.000 0.884 126 E CA -0.339 55.898 56.400 -0.271 0.000 0.777 126 E CB 3.095 32.759 29.700 -0.060 0.000 1.197 126 E HN 0.218 nan 8.360 nan 0.000 0.416 127 V N 4.634 124.219 119.914 -0.548 0.000 2.588 127 V HA 0.489 4.604 4.120 -0.008 0.000 0.304 127 V C -1.572 174.204 176.094 -0.529 0.000 1.042 127 V CA -0.644 61.390 62.300 -0.442 0.000 0.877 127 V CB 0.999 32.548 31.823 -0.457 0.000 0.996 127 V HN 0.559 nan 8.190 nan 0.000 0.425 128 F N 7.253 127.095 119.950 -0.180 0.000 2.350 128 F HA 0.582 5.104 4.527 -0.008 0.000 0.365 128 F C -0.116 175.650 175.800 -0.056 0.000 1.122 128 F CA -0.404 57.497 58.000 -0.165 0.000 1.139 128 F CB 1.431 40.322 39.000 -0.182 0.000 1.220 128 F HN 0.323 nan 8.300 nan 0.000 0.499 129 L N 4.664 125.948 121.223 0.102 0.000 2.329 129 L HA 0.638 4.974 4.340 -0.008 0.000 0.279 129 L C -1.148 175.873 176.870 0.253 0.000 1.014 129 L CA -0.692 54.234 54.840 0.144 0.000 0.814 129 L CB 1.644 43.730 42.059 0.044 0.000 1.257 129 L HN 0.701 nan 8.230 nan 0.000 0.424 130 C N 5.223 124.669 119.300 0.244 0.000 2.322 130 C HA 0.714 5.169 4.460 -0.008 0.000 0.324 130 C C -0.530 174.517 174.990 0.094 0.000 1.249 130 C CA -0.715 58.388 59.018 0.142 0.000 1.453 130 C CB -0.369 27.348 27.740 -0.039 0.000 2.145 130 C HN 0.933 nan 8.230 nan 0.000 0.466 131 C N 5.343 124.708 119.300 0.109 0.000 2.431 131 C HA 0.698 5.153 4.460 -0.008 0.000 0.321 131 C C 1.372 176.392 174.990 0.050 0.000 1.202 131 C CA 0.221 59.286 59.018 0.078 0.000 1.398 131 C CB 0.845 28.633 27.740 0.080 0.000 2.047 131 C HN 1.069 nan 8.230 nan 0.000 0.465 132 A N 3.755 126.597 122.820 0.036 0.000 2.067 132 A HA 0.192 4.508 4.320 -0.008 0.000 0.219 132 A C 1.142 178.720 177.584 -0.011 0.000 1.158 132 A CA 1.899 53.946 52.037 0.016 0.000 0.661 132 A CB -0.413 18.598 19.000 0.017 0.000 0.801 132 A HN 1.126 nan 8.150 nan 0.000 0.452 133 T N -3.988 110.558 114.554 -0.012 0.000 2.693 133 T HA 0.470 4.816 4.350 -0.008 0.000 0.278 133 T C -0.359 174.305 174.700 -0.060 0.000 0.994 133 T CA -0.637 61.438 62.100 -0.042 0.000 1.033 133 T CB 0.831 69.677 68.868 -0.036 0.000 1.342 133 T HN 0.148 nan 8.240 nan 0.000 0.538 134 Q N 1.685 121.431 119.800 -0.089 0.000 2.296 134 Q HA 0.328 4.663 4.340 -0.008 0.000 0.263 134 Q C -2.421 173.522 176.000 -0.095 0.000 1.026 134 Q CA -1.870 53.855 55.803 -0.131 0.000 0.912 134 Q CB 0.217 28.859 28.738 -0.161 0.000 1.198 134 Q HN 0.317 nan 8.270 nan 0.000 0.407 135 P HA 0.055 nan 4.420 nan 0.000 0.268 135 P C -1.015 176.248 177.300 -0.062 0.000 1.205 135 P CA 0.015 63.118 63.100 0.006 0.000 0.771 135 P CB 0.412 32.056 31.700 -0.093 0.000 0.858 136 I N 1.012 121.615 120.570 0.054 0.000 2.608 136 I HA 0.700 4.866 4.170 -0.008 0.000 0.295 136 I C -0.533 175.652 176.117 0.113 0.000 1.049 136 I CA -1.085 60.258 61.300 0.072 0.000 1.063 136 I CB 1.871 40.021 38.000 0.250 0.000 1.248 136 I HN 0.272 nan 8.210 nan 0.000 0.424 137 I N 1.118 121.764 120.570 0.126 0.000 2.846 137 I HA 0.799 4.964 4.170 -0.008 0.000 0.307 137 I C -1.039 175.225 176.117 0.246 0.000 1.053 137 I CA -0.524 60.880 61.300 0.175 0.000 1.050 137 I CB 2.255 40.369 38.000 0.189 0.000 1.239 137 I HN 0.909 nan 8.210 nan 0.000 0.439 138 E N 2.585 122.909 120.200 0.208 0.000 2.321 138 E HA 0.294 4.640 4.350 -0.008 0.000 0.281 138 E C -0.824 175.860 176.600 0.139 0.000 0.910 138 E CA -0.599 55.920 56.400 0.198 0.000 0.770 138 E CB 1.983 31.769 29.700 0.143 0.000 1.225 138 E HN 0.859 nan 8.360 nan 0.000 0.417 139 S N 1.200 116.973 115.700 0.121 0.000 3.549 139 S HA -0.162 4.304 4.470 -0.008 0.000 0.366 139 S C -0.515 174.139 174.600 0.090 0.000 1.012 139 S CA 1.266 59.520 58.200 0.090 0.000 1.141 139 S CB -1.252 61.989 63.200 0.068 0.000 0.910 139 S HN 0.466 nan 8.310 nan 0.000 0.471 140 S N 0.420 116.185 115.700 0.109 0.000 2.599 140 S HA 0.862 5.327 4.470 -0.008 0.000 0.287 140 S C -0.240 174.427 174.600 0.113 0.000 1.105 140 S CA -0.293 57.972 58.200 0.107 0.000 0.899 140 S CB 2.380 65.657 63.200 0.127 0.000 1.100 140 S HN 0.743 nan 8.310 nan 0.000 0.482 141 S N 1.156 116.913 115.700 0.094 0.000 2.564 141 S HA 0.671 5.136 4.470 -0.008 0.000 0.274 141 S C -0.490 174.155 174.600 0.076 0.000 1.124 141 S CA -0.772 57.480 58.200 0.088 0.000 0.869 141 S CB 1.187 64.422 63.200 0.059 0.000 1.105 141 S HN 0.727 nan 8.310 nan 0.000 0.472 142 N N 0.609 119.355 118.700 0.078 0.000 2.714 142 N HA -0.122 4.613 4.740 -0.008 0.000 0.253 142 N C -0.926 174.614 175.510 0.049 0.000 1.024 142 N CA 0.502 53.587 53.050 0.058 0.000 0.726 142 N CB -1.191 37.315 38.487 0.031 0.000 0.908 142 N HN 0.693 nan 8.380 nan 0.000 0.542 143 I N 1.031 121.664 120.570 0.106 0.000 2.312 143 I HA 0.237 4.403 4.170 -0.008 0.000 0.290 143 I C 0.733 176.854 176.117 0.007 0.000 1.008 143 I CA -0.216 61.095 61.300 0.017 0.000 1.226 143 I CB 1.122 39.183 38.000 0.103 0.000 1.371 143 I HN -0.004 nan 8.210 nan 0.000 0.468 144 K N 6.005 126.279 120.400 -0.209 0.000 2.207 144 K HA 0.680 4.996 4.320 -0.008 0.000 0.255 144 K C -1.289 175.053 176.600 -0.431 0.000 0.941 144 K CA -0.497 55.711 56.287 -0.131 0.000 0.825 144 K CB 2.134 34.585 32.500 -0.082 0.000 1.119 144 K HN 0.210 nan 8.250 nan 0.000 0.430 145 F N 0.161 120.123 119.950 0.020 0.000 2.520 145 F HA 0.560 5.083 4.527 -0.008 0.000 0.322 145 F C 0.668 176.454 175.800 -0.023 0.000 1.103 145 F CA -0.562 57.441 58.000 0.006 0.000 0.926 145 F CB 2.388 41.513 39.000 0.208 0.000 1.154 145 F HN 0.603 nan 8.300 nan 0.000 0.453 146 G N 0.179 108.856 108.800 -0.206 0.000 2.658 146 G HA2 0.453 4.409 3.960 -0.008 0.000 0.292 146 G HA3 0.453 4.409 3.960 -0.008 0.000 0.292 146 G C -1.762 172.632 174.900 -0.844 0.000 1.320 146 G CA -0.835 43.922 45.100 -0.571 0.000 0.933 146 G HN 0.834 nan 8.290 nan 0.000 0.476 147 C N 0.555 119.096 119.300 -1.264 0.000 2.593 147 C HA 0.532 4.987 4.460 -0.008 0.000 0.409 147 C C 0.823 175.713 174.990 -0.167 0.000 1.304 147 C CA -0.901 57.468 59.018 -1.081 0.000 2.007 147 C CB -1.091 26.046 27.740 -1.006 0.000 2.614 147 C HN 0.529 nan 8.230 nan 0.000 0.585 148 F N 4.613 124.483 119.950 -0.133 0.000 2.604 148 F HA 0.154 4.676 4.527 -0.008 0.000 0.393 148 F C 0.523 176.378 175.800 0.092 0.000 1.043 148 F CA 1.102 59.151 58.000 0.081 0.000 1.227 148 F CB 0.291 39.364 39.000 0.121 0.000 1.016 148 F HN 0.711 nan 8.300 nan 0.000 0.556 149 Q N 8.077 127.757 119.800 -0.199 0.000 2.650 149 Q HA 0.213 4.549 4.340 -0.008 0.000 0.239 149 Q C -1.953 174.046 176.000 -0.002 0.000 0.893 149 Q CA -0.523 55.253 55.803 -0.044 0.000 0.755 149 Q CB 0.839 29.516 28.738 -0.102 0.000 1.349 149 Q HN 0.849 nan 8.270 nan 0.000 0.461 150 W N 3.999 125.225 121.300 -0.124 0.000 3.464 150 W HA 0.346 5.002 4.660 -0.007 0.000 0.292 150 W C -2.428 174.235 176.519 0.241 0.000 1.262 150 W CA -0.504 56.835 57.345 -0.010 0.000 1.202 150 W CB 1.832 31.225 29.460 -0.112 0.000 1.334 150 W HN 0.612 nan 8.180 nan 0.000 0.561 151 Y N 5.304 125.594 120.300 -0.016 0.000 2.504 151 Y HA 0.607 5.152 4.550 -0.007 0.000 0.344 151 Y C -1.684 174.231 175.900 0.026 0.000 1.023 151 Y CA -0.826 57.290 58.100 0.027 0.000 1.020 151 Y CB 1.420 39.864 38.460 -0.028 0.000 1.282 151 Y HN 0.303 nan 8.280 nan 0.000 0.454 152 Y N 2.884 122.670 120.300 -0.856 0.000 2.609 152 Y HA 0.583 5.128 4.550 -0.008 0.000 0.336 152 Y C -2.752 172.555 175.900 -0.990 0.000 1.129 152 Y CA -2.959 54.574 58.100 -0.946 0.000 1.040 152 Y CB 1.111 39.312 38.460 -0.432 0.000 1.310 152 Y HN 0.287 nan 8.280 nan 0.000 0.460 153 P HA -0.154 nan 4.420 nan 0.000 0.216 153 P C 0.546 177.854 177.300 0.014 0.000 1.150 153 P CA 2.234 65.263 63.100 -0.118 0.000 0.843 153 P CB 0.346 32.071 31.700 0.040 0.000 0.787 154 E N -1.414 118.872 120.200 0.145 0.000 2.285 154 E HA -0.069 4.276 4.350 -0.008 0.000 0.194 154 E C 1.714 178.426 176.600 0.187 0.000 0.997 154 E CA 0.187 56.726 56.400 0.232 0.000 0.845 154 E CB -0.933 28.971 29.700 0.339 0.000 0.782 154 E HN 0.083 nan 8.360 nan 0.000 0.491 155 L N 0.806 121.935 121.223 -0.157 0.000 2.042 155 L HA -0.171 4.165 4.340 -0.008 0.000 0.210 155 L C 2.050 179.018 176.870 0.162 0.000 1.076 155 L CA 2.066 56.757 54.840 -0.247 0.000 0.749 155 L CB -0.916 40.714 42.059 -0.716 0.000 0.893 155 L HN 0.139 nan 8.230 nan 0.000 0.432 156 A N -1.164 121.733 122.820 0.128 0.000 1.883 156 A HA -0.251 4.065 4.320 -0.008 0.000 0.217 156 A C 2.177 179.825 177.584 0.107 0.000 1.186 156 A CA 2.101 54.205 52.037 0.112 0.000 0.624 156 A CB -1.150 17.886 19.000 0.059 0.000 0.822 156 A HN 0.454 nan 8.150 nan 0.000 0.444 157 F N 0.020 120.024 119.950 0.089 0.000 2.234 157 F HA -0.132 4.391 4.527 -0.008 0.000 0.299 157 F C 2.705 178.524 175.800 0.033 0.000 1.087 157 F CA 1.696 59.735 58.000 0.064 0.000 1.340 157 F CB -0.261 38.776 39.000 0.061 0.000 1.031 157 F HN 0.304 nan 8.300 nan 0.000 0.500 158 Q N -0.820 119.121 119.800 0.234 0.000 2.084 158 Q HA -0.204 4.131 4.340 -0.008 0.000 0.202 158 Q C 2.143 178.124 176.000 -0.032 0.000 0.978 158 Q CA 1.761 57.626 55.803 0.104 0.000 0.844 158 Q CB -0.429 28.444 28.738 0.226 0.000 0.898 158 Q HN 0.350 nan 8.270 nan 0.000 0.426 159 F N 1.165 121.088 119.950 -0.046 0.000 2.095 159 F HA -0.254 4.269 4.527 -0.007 0.000 0.298 159 F C 2.429 178.156 175.800 -0.120 0.000 1.104 159 F CA 1.520 59.461 58.000 -0.098 0.000 1.232 159 F CB -0.095 38.824 39.000 -0.135 0.000 0.987 159 F HN -0.020 nan 8.300 nan 0.000 0.475 160 K N 0.177 120.605 120.400 0.045 0.000 2.026 160 K HA -0.194 4.121 4.320 -0.008 0.000 0.208 160 K C 1.669 178.223 176.600 -0.076 0.000 1.048 160 K CA 1.877 58.133 56.287 -0.051 0.000 0.929 160 K CB -0.204 32.193 32.500 -0.172 0.000 0.713 160 K HN 0.115 nan 8.250 nan 0.000 0.439 161 D N 0.114 120.419 120.400 -0.158 0.000 2.178 161 D HA -0.114 4.521 4.640 -0.008 0.000 0.201 161 D C 1.413 177.553 176.300 -0.266 0.000 0.980 161 D CA 1.128 54.940 54.000 -0.313 0.000 0.842 161 D CB -0.026 40.310 40.800 -0.773 0.000 0.948 161 D HN 0.318 nan 8.370 nan 0.000 0.472 162 A N -0.185 122.512 122.820 -0.206 0.000 2.238 162 A HA 0.374 4.690 4.320 -0.008 0.000 0.208 162 A C 1.732 179.300 177.584 -0.027 0.000 1.177 162 A CA 0.949 52.952 52.037 -0.057 0.000 0.804 162 A CB -0.364 18.592 19.000 -0.073 0.000 0.823 162 A HN 0.223 nan 8.150 nan 0.000 0.482 163 G N -0.939 107.846 108.800 -0.025 0.000 2.198 163 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.260 163 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.260 163 G C -0.037 174.877 174.900 0.023 0.000 1.025 163 G CA 0.536 45.637 45.100 0.002 0.000 0.769 163 G HN 0.484 nan 8.290 nan 0.000 0.507 164 L N 0.981 122.233 121.223 0.047 0.000 2.282 164 L HA 0.572 4.908 4.340 -0.008 0.000 0.288 164 L C 0.878 177.837 176.870 0.149 0.000 1.033 164 L CA -0.574 54.327 54.840 0.100 0.000 0.807 164 L CB 1.890 44.009 42.059 0.099 0.000 1.209 164 L HN 0.209 nan 8.230 nan 0.000 0.423 165 S N 3.063 118.815 115.700 0.086 0.000 2.523 165 S HA 0.212 4.677 4.470 -0.008 0.000 0.275 165 S C 1.269 175.829 174.600 -0.066 0.000 1.281 165 S CA -0.755 57.469 58.200 0.041 0.000 1.050 165 S CB 0.624 63.881 63.200 0.096 0.000 0.937 165 S HN 0.566 nan 8.310 nan 0.000 0.492 166 I N 1.982 122.353 120.570 -0.333 0.000 2.916 166 I HA 0.051 4.217 4.170 -0.008 0.000 0.267 166 I C 0.798 176.598 176.117 -0.529 0.000 1.263 166 I CA 1.314 62.238 61.300 -0.627 0.000 1.471 166 I CB -0.397 37.039 38.000 -0.940 0.000 1.089 166 I HN 0.566 nan 8.210 nan 0.000 0.468 167 F N 0.859 120.763 119.950 -0.077 0.000 2.746 167 F HA 0.234 4.756 4.527 -0.008 0.000 0.297 167 F C 0.635 176.422 175.800 -0.023 0.000 1.113 167 F CA -0.291 57.681 58.000 -0.047 0.000 1.367 167 F CB -0.057 38.914 39.000 -0.048 0.000 1.111 167 F HN 0.037 nan 8.300 nan 0.000 0.590 168 N N 1.770 120.542 118.700 0.119 0.000 2.801 168 N HA 0.083 4.818 4.740 -0.008 0.000 0.235 168 N C -1.105 174.435 175.510 0.051 0.000 1.069 168 N CA 0.055 53.148 53.050 0.072 0.000 0.946 168 N CB 0.168 38.688 38.487 0.055 0.000 1.212 168 N HN 0.262 nan 8.380 nan 0.000 0.509 169 N N 0.755 119.493 118.700 0.063 0.000 2.577 169 N HA 0.145 4.881 4.740 -0.008 0.000 0.275 169 N C -1.207 174.359 175.510 0.092 0.000 1.091 169 N CA -0.412 52.702 53.050 0.107 0.000 0.843 169 N CB 0.885 39.470 38.487 0.164 0.000 1.295 169 N HN 0.123 nan 8.380 nan 0.000 0.530 170 T N 1.444 116.007 114.554 0.015 0.000 3.042 170 T HA 0.229 4.574 4.350 -0.008 0.000 0.356 170 T C 1.084 175.722 174.700 -0.105 0.000 1.233 170 T CA -0.892 61.137 62.100 -0.119 0.000 1.038 170 T CB -0.180 68.582 68.868 -0.177 0.000 1.089 170 T HN 0.672 nan 8.240 nan 0.000 0.531 171 W N 2.462 123.698 121.300 -0.107 0.000 3.013 171 W HA 0.178 4.833 4.660 -0.008 0.000 0.280 171 W C 0.719 177.095 176.519 -0.238 0.000 1.249 171 W CA 0.107 57.376 57.345 -0.128 0.000 1.577 171 W CB -0.776 28.676 29.460 -0.013 0.000 1.057 171 W HN 0.694 nan 8.180 nan 0.000 0.613 172 S N 1.052 116.136 115.700 -1.028 0.000 2.526 172 S HA -0.026 4.439 4.470 -0.008 0.000 0.220 172 S C 0.685 174.893 174.600 -0.654 0.000 1.017 172 S CA -0.119 57.466 58.200 -1.024 0.000 0.930 172 S CB -1.013 61.200 63.200 -1.645 0.000 0.856 172 S HN 0.203 nan 8.310 nan 0.000 0.497 173 N N 3.193 121.542 118.700 -0.585 0.000 3.188 173 N HA 0.169 4.904 4.740 -0.008 0.000 0.279 173 N C -0.422 174.754 175.510 -0.556 0.000 1.213 173 N CA -0.426 52.357 53.050 -0.445 0.000 1.138 173 N CB -0.249 38.046 38.487 -0.319 0.000 1.417 173 N HN 0.215 nan 8.380 nan 0.000 0.526 174 I N 1.199 121.195 120.570 -0.957 0.000 2.575 174 I HA 0.092 4.257 4.170 -0.008 0.000 0.285 174 I C 0.883 176.568 176.117 -0.719 0.000 1.085 174 I CA -0.302 60.316 61.300 -1.137 0.000 1.403 174 I CB 0.118 36.850 38.000 -2.114 0.000 1.409 174 I HN 0.444 nan 8.210 nan 0.000 0.557 175 H N 4.996 123.733 119.070 -0.555 0.000 2.476 175 H HA 0.256 4.807 4.556 -0.008 0.000 0.328 175 H C -1.297 173.815 175.328 -0.360 0.000 1.073 175 H CA -0.502 55.298 56.048 -0.413 0.000 1.229 175 H CB 1.516 31.018 29.762 -0.432 0.000 1.432 175 H HN 0.534 nan 8.280 nan 0.000 0.477 176 D N 4.486 124.447 120.400 -0.732 0.000 2.349 176 D HA 0.055 4.691 4.640 -0.008 0.000 0.232 176 D C 0.286 176.234 176.300 -0.586 0.000 1.071 176 D CA -0.498 53.271 54.000 -0.384 0.000 0.832 176 D CB 0.426 41.224 40.800 -0.003 0.000 1.086 176 D HN 0.452 nan 8.370 nan 0.000 0.504 177 F N 1.160 120.987 119.950 -0.204 0.000 2.407 177 F HA -0.032 4.492 4.527 -0.006 0.000 0.299 177 F C 1.673 177.459 175.800 -0.023 0.000 1.097 177 F CA 0.836 58.805 58.000 -0.052 0.000 1.422 177 F CB 0.368 39.403 39.000 0.058 0.000 1.067 177 F HN 0.343 nan 8.300 nan 0.000 0.539 178 T N -1.297 113.339 114.554 0.137 0.000 3.504 178 T HA 0.333 4.678 4.350 -0.008 0.000 0.286 178 T C -2.652 172.088 174.700 0.067 0.000 1.530 178 T CA -1.919 60.243 62.100 0.104 0.000 1.652 178 T CB 0.385 69.321 68.868 0.113 0.000 0.895 178 T HN -0.224 nan 8.240 nan 0.000 0.674 179 P HA 0.458 nan 4.420 nan 0.000 0.274 179 P C -0.622 176.696 177.300 0.030 0.000 1.237 179 P CA -0.474 62.647 63.100 0.034 0.000 0.793 179 P CB 1.310 33.015 31.700 0.009 0.000 0.977 180 V N 0.971 120.898 119.914 0.022 0.000 2.444 180 V HA 0.176 4.292 4.120 -0.008 0.000 0.294 180 V C 0.716 176.810 176.094 0.000 0.000 1.022 180 V CA -0.707 61.602 62.300 0.014 0.000 0.850 180 V CB 1.305 33.138 31.823 0.016 0.000 0.992 180 V HN 0.742 nan 8.190 nan 0.000 0.426 181 S N 4.209 119.909 115.700 0.001 0.000 2.642 181 S HA 0.249 4.714 4.470 -0.008 0.000 0.308 181 S C 1.468 176.060 174.600 -0.013 0.000 1.255 181 S CA 1.155 59.351 58.200 -0.005 0.000 1.057 181 S CB -0.152 63.047 63.200 -0.001 0.000 0.785 181 S HN 2.218 nan 8.310 nan 0.000 0.500 182 G N 3.187 111.974 108.800 -0.021 0.000 2.168 182 G HA2 -0.231 3.725 3.960 -0.008 0.000 0.263 182 G HA3 -0.231 3.725 3.960 -0.008 0.000 0.263 182 G C -0.069 174.809 174.900 -0.036 0.000 0.977 182 G CA 0.754 45.838 45.100 -0.027 0.000 0.659 182 G HN 0.783 nan 8.290 nan 0.000 0.533 183 E N -1.696 118.480 120.200 -0.040 0.000 2.446 183 E HA 0.732 5.077 4.350 -0.008 0.000 0.276 183 E C -1.362 175.192 176.600 -0.078 0.000 0.969 183 E CA -1.078 55.290 56.400 -0.053 0.000 0.800 183 E CB 1.573 31.254 29.700 -0.032 0.000 1.341 183 E HN 0.037 nan 8.360 nan 0.000 0.460 184 L N 2.013 123.170 121.223 -0.110 0.000 2.385 184 L HA 0.343 4.678 4.340 -0.008 0.000 0.273 184 L C 0.346 177.148 176.870 -0.113 0.000 0.990 184 L CA -0.413 54.313 54.840 -0.189 0.000 0.821 184 L CB 1.523 43.365 42.059 -0.361 0.000 1.279 184 L HN 0.437 nan 8.230 nan 0.000 0.412 185 N N 2.393 121.083 118.700 -0.016 0.000 2.398 185 N HA 0.065 4.800 4.740 -0.008 0.000 0.188 185 N C -0.825 174.839 175.510 0.258 0.000 1.122 185 N CA 0.307 53.433 53.050 0.127 0.000 0.866 185 N CB 0.528 39.133 38.487 0.197 0.000 0.970 185 N HN 0.617 nan 8.380 nan 0.000 0.462 186 W N 0.101 121.448 121.300 0.078 0.000 3.118 186 W HA 0.594 5.249 4.660 -0.007 0.000 0.328 186 W C -0.795 175.793 176.519 0.114 0.000 1.239 186 W CA -0.970 56.461 57.345 0.144 0.000 1.176 186 W CB 0.382 29.994 29.460 0.252 0.000 1.433 186 W HN -0.128 nan 8.180 nan 0.000 0.562 187 S N 0.597 116.496 115.700 0.331 0.000 2.727 187 S HA 0.749 5.214 4.470 -0.008 0.000 0.278 187 S C -1.532 173.293 174.600 0.375 0.000 1.186 187 S CA -1.108 57.165 58.200 0.122 0.000 0.836 187 S CB 1.880 65.071 63.200 -0.015 0.000 1.186 187 S HN 0.555 nan 8.310 nan 0.000 0.499 188 L N 1.560 122.930 121.223 0.245 0.000 2.295 188 L HA 0.497 4.832 4.340 -0.008 0.000 0.285 188 L C -0.249 176.716 176.870 0.160 0.000 1.035 188 L CA -0.949 54.071 54.840 0.300 0.000 0.806 188 L CB 1.020 43.264 42.059 0.309 0.000 1.214 188 L HN 0.598 nan 8.230 nan 0.000 0.426 189 L N 3.829 125.102 121.223 0.084 0.000 2.529 189 L HA 0.055 4.391 4.340 -0.008 0.000 0.287 189 L C -1.820 175.071 176.870 0.035 0.000 1.241 189 L CA -1.365 53.455 54.840 -0.034 0.000 0.857 189 L CB -0.073 41.807 42.059 -0.298 0.000 1.113 189 L HN 0.342 nan 8.230 nan 0.000 0.504 190 P HA -0.065 nan 4.420 nan 0.000 0.264 190 P C 0.282 177.632 177.300 0.083 0.000 1.183 190 P CA 0.179 63.327 63.100 0.079 0.000 0.763 190 P CB 0.515 32.277 31.700 0.103 0.000 0.807 191 E N 2.220 122.468 120.200 0.080 0.000 2.153 191 E HA -0.224 4.121 4.350 -0.008 0.000 0.194 191 E C 0.930 177.582 176.600 0.087 0.000 0.988 191 E CA 1.226 57.674 56.400 0.081 0.000 0.811 191 E CB -0.002 29.735 29.700 0.061 0.000 0.746 191 E HN 0.505 nan 8.360 nan 0.000 0.466 192 D N 0.008 120.461 120.400 0.089 0.000 2.340 192 D HA 0.033 4.668 4.640 -0.008 0.000 0.220 192 D C 0.110 176.485 176.300 0.125 0.000 1.039 192 D CA 0.146 54.202 54.000 0.094 0.000 0.866 192 D CB -0.232 40.615 40.800 0.079 0.000 0.913 192 D HN 0.138 nan 8.370 nan 0.000 0.523 193 A N 0.416 123.333 122.820 0.162 0.000 2.540 193 A HA 0.338 4.653 4.320 -0.008 0.000 0.239 193 A C 0.169 177.901 177.584 0.247 0.000 1.061 193 A CA -0.325 51.870 52.037 0.265 0.000 0.758 193 A CB 0.437 19.596 19.000 0.264 0.000 0.991 193 A HN 0.118 nan 8.150 nan 0.000 0.502 194 V N 4.588 124.676 119.914 0.290 0.000 2.370 194 V HA 0.107 4.222 4.120 -0.008 0.000 0.279 194 V C 1.412 177.631 176.094 0.208 0.000 1.029 194 V CA -0.344 62.059 62.300 0.171 0.000 0.870 194 V CB 1.120 33.011 31.823 0.114 0.000 0.984 194 V HN 0.772 nan 8.190 nan 0.000 0.451 195 V N 3.544 123.441 119.914 -0.029 0.000 2.332 195 V HA -0.275 3.840 4.120 -0.008 0.000 0.248 195 V C 2.456 178.581 176.094 0.051 0.000 1.055 195 V CA 2.394 64.557 62.300 -0.228 0.000 1.038 195 V CB -0.556 31.008 31.823 -0.431 0.000 0.651 195 V HN 1.017 nan 8.190 nan 0.000 0.450 196 Q N 0.408 120.230 119.800 0.037 0.000 2.181 196 Q HA -0.240 4.095 4.340 -0.008 0.000 0.205 196 Q C 1.635 177.700 176.000 0.108 0.000 0.980 196 Q CA 2.025 57.866 55.803 0.063 0.000 0.862 196 Q CB -0.400 28.340 28.738 0.003 0.000 0.905 196 Q HN 0.641 nan 8.270 nan 0.000 0.429 197 D N -1.444 119.031 120.400 0.124 0.000 2.312 197 D HA -0.092 4.544 4.640 -0.008 0.000 0.211 197 D C 0.728 177.008 176.300 -0.033 0.000 0.964 197 D CA 0.846 54.864 54.000 0.030 0.000 0.877 197 D CB 0.088 40.870 40.800 -0.031 0.000 0.924 197 D HN 0.419 nan 8.370 nan 0.000 0.515 198 Y N -0.504 119.886 120.300 0.150 0.000 2.472 198 Y HA 0.163 4.709 4.550 -0.008 0.000 0.288 198 Y C 1.105 177.123 175.900 0.197 0.000 1.154 198 Y CA 0.103 58.326 58.100 0.204 0.000 1.238 198 Y CB 0.649 39.347 38.460 0.397 0.000 1.287 198 Y HN -0.321 nan 8.280 nan 0.000 0.524 199 V N 3.779 123.934 119.914 0.402 0.000 2.266 199 V HA 0.303 4.419 4.120 -0.008 0.000 0.266 199 V C -2.535 173.824 176.094 0.441 0.000 1.036 199 V CA -1.987 60.546 62.300 0.388 0.000 0.828 199 V CB 0.230 32.281 31.823 0.380 0.000 1.081 199 V HN -0.005 nan 8.190 nan 0.000 0.449 200 P HA 0.199 nan 4.420 nan 0.000 0.269 200 P C 0.198 177.674 177.300 0.294 0.000 1.215 200 P CA -0.059 63.186 63.100 0.242 0.000 0.780 200 P CB 1.101 32.902 31.700 0.169 0.000 0.898 201 I N -0.038 120.584 120.570 0.086 0.000 2.634 201 I HA 0.319 4.484 4.170 -0.008 0.000 0.284 201 I C -2.335 173.701 176.117 -0.136 0.000 1.124 201 I CA -2.334 58.943 61.300 -0.040 0.000 1.417 201 I CB -0.541 37.341 38.000 -0.197 0.000 1.396 201 I HN 0.120 nan 8.210 nan 0.000 0.571 202 P HA 0.111 nan 4.420 nan 0.000 0.269 202 P C 0.215 177.424 177.300 -0.151 0.000 1.209 202 P CA -0.176 62.718 63.100 -0.343 0.000 0.776 202 P CB 0.663 32.082 31.700 -0.469 0.000 0.876 203 T N -3.789 110.715 114.554 -0.084 0.000 3.091 203 T HA 0.125 4.470 4.350 -0.008 0.000 0.277 203 T C 0.517 175.194 174.700 -0.037 0.000 0.996 203 T CA -0.229 61.839 62.100 -0.053 0.000 0.897 203 T CB -0.783 68.067 68.868 -0.030 0.000 1.109 203 T HN 0.473 nan 8.240 nan 0.000 0.534 204 T N -0.361 114.173 114.554 -0.034 0.000 2.904 204 T HA 0.399 4.744 4.350 -0.008 0.000 0.290 204 T C 1.047 175.735 174.700 -0.020 0.000 1.018 204 T CA -0.377 61.713 62.100 -0.017 0.000 1.075 204 T CB 1.877 70.744 68.868 -0.002 0.000 0.986 204 T HN 0.052 nan 8.240 nan 0.000 0.523 205 E N 0.792 120.984 120.200 -0.013 0.000 2.110 205 E HA -0.129 4.216 4.350 -0.008 0.000 0.193 205 E C 1.816 178.411 176.600 -0.008 0.000 0.988 205 E CA 1.359 57.752 56.400 -0.013 0.000 0.804 205 E CB -0.227 29.468 29.700 -0.008 0.000 0.745 205 E HN 0.825 nan 8.360 nan 0.000 0.458 206 E N -0.742 119.459 120.200 0.002 0.000 2.204 206 E HA -0.101 4.245 4.350 -0.008 0.000 0.195 206 E C 0.809 177.422 176.600 0.022 0.000 0.990 206 E CA 0.621 57.029 56.400 0.014 0.000 0.821 206 E CB 0.052 29.765 29.700 0.022 0.000 0.750 206 E HN 0.169 nan 8.360 nan 0.000 0.477 207 L N -0.206 121.026 121.223 0.015 0.000 2.728 207 L HA 0.190 4.526 4.340 -0.008 0.000 0.238 207 L C 1.184 178.033 176.870 -0.035 0.000 1.143 207 L CA 0.487 55.346 54.840 0.032 0.000 0.937 207 L CB 0.207 42.303 42.059 0.061 0.000 1.225 207 L HN -0.090 nan 8.230 nan 0.000 0.507 208 K N -0.320 120.051 120.400 -0.048 0.000 2.288 208 K HA 0.047 4.362 4.320 -0.008 0.000 0.201 208 K C 2.066 178.610 176.600 -0.094 0.000 1.048 208 K CA 0.865 57.107 56.287 -0.076 0.000 0.956 208 K CB 0.142 32.610 32.500 -0.054 0.000 0.746 208 K HN 0.302 nan 8.250 nan 0.000 0.461 209 A N 1.080 123.853 122.820 -0.077 0.000 2.024 209 A HA -0.075 4.240 4.320 -0.008 0.000 0.220 209 A C 1.002 178.502 177.584 -0.141 0.000 1.164 209 A CA 0.863 52.851 52.037 -0.081 0.000 0.643 209 A CB -0.172 18.799 19.000 -0.049 0.000 0.806 209 A HN 0.041 nan 8.150 nan 0.000 0.451 210 V N 1.911 121.682 119.914 -0.239 0.000 2.387 210 V HA 0.129 4.245 4.120 -0.008 0.000 0.260 210 V C 0.258 176.112 176.094 -0.399 0.000 1.054 210 V CA -0.239 61.791 62.300 -0.450 0.000 0.967 210 V CB 0.204 31.453 31.823 -0.957 0.000 1.036 210 V HN 0.379 nan 8.190 nan 0.000 0.481 211 R N 4.046 124.392 120.500 -0.256 0.000 2.296 211 R HA 0.417 4.752 4.340 -0.008 0.000 0.327 211 R C -0.769 175.436 176.300 -0.158 0.000 1.137 211 R CA -0.339 55.662 56.100 -0.165 0.000 1.020 211 R CB 0.877 31.137 30.300 -0.067 0.000 1.110 211 R HN 0.512 nan 8.270 nan 0.000 0.499 212 V N 1.770 121.537 119.914 -0.245 0.000 2.481 212 V HA 0.239 4.354 4.120 -0.008 0.000 0.286 212 V C 0.310 176.241 176.094 -0.272 0.000 1.042 212 V CA -0.409 61.700 62.300 -0.318 0.000 0.928 212 V CB 1.705 33.216 31.823 -0.520 0.000 0.986 212 V HN 0.626 nan 8.190 nan 0.000 0.462 213 S N 2.035 117.602 115.700 -0.222 0.000 2.502 213 S HA 0.446 4.911 4.470 -0.008 0.000 0.304 213 S C 0.603 174.982 174.600 -0.367 0.000 1.097 213 S CA 0.010 58.087 58.200 -0.204 0.000 1.045 213 S CB 1.591 64.771 63.200 -0.032 0.000 1.019 213 S HN 0.978 nan 8.310 nan 0.000 0.481 214 T N 0.700 115.025 114.554 -0.381 0.000 3.145 214 T HA 0.301 4.647 4.350 -0.008 0.000 0.255 214 T C 0.026 174.618 174.700 -0.180 0.000 1.039 214 T CA -0.378 61.509 62.100 -0.354 0.000 0.928 214 T CB -0.104 68.540 68.868 -0.374 0.000 1.029 214 T HN 0.534 nan 8.240 nan 0.000 0.554 215 E N 1.377 121.494 120.200 -0.138 0.000 2.376 215 E HA 0.354 4.699 4.350 -0.008 0.000 0.266 215 E C 1.304 177.870 176.600 -0.057 0.000 1.009 215 E CA 0.132 56.478 56.400 -0.089 0.000 0.902 215 E CB 1.289 30.935 29.700 -0.090 0.000 0.972 215 E HN 0.390 nan 8.360 nan 0.000 0.439 216 A N 4.712 127.513 122.820 -0.032 0.000 1.940 216 A HA -0.249 4.066 4.320 -0.008 0.000 0.219 216 A C 1.498 179.088 177.584 0.010 0.000 1.176 216 A CA 1.837 53.875 52.037 0.002 0.000 0.631 216 A CB -0.546 18.466 19.000 0.022 0.000 0.814 216 A HN 0.773 nan 8.150 nan 0.000 0.446 217 N N -1.714 116.979 118.700 -0.011 0.000 2.461 217 N HA -0.009 4.727 4.740 -0.008 0.000 0.188 217 N C 1.235 176.709 175.510 -0.060 0.000 1.134 217 N CA 0.120 53.160 53.050 -0.016 0.000 0.878 217 N CB 0.003 38.481 38.487 -0.014 0.000 0.972 217 N HN 0.429 nan 8.380 nan 0.000 0.456 218 R N 0.394 120.840 120.500 -0.089 0.000 2.335 218 R HA 0.132 4.467 4.340 -0.008 0.000 0.210 218 R C 0.304 176.568 176.300 -0.060 0.000 0.892 218 R CA -0.104 55.882 56.100 -0.190 0.000 1.048 218 R CB 0.453 30.561 30.300 -0.321 0.000 1.067 218 R HN 0.038 nan 8.270 nan 0.000 0.524 219 S N 1.533 117.258 115.700 0.041 0.000 2.575 219 S HA -0.009 4.457 4.470 -0.008 0.000 0.295 219 S C 1.742 176.425 174.600 0.138 0.000 1.267 219 S CA -0.415 57.880 58.200 0.158 0.000 1.074 219 S CB 0.270 63.561 63.200 0.152 0.000 0.829 219 S HN 0.081 nan 8.310 nan 0.000 0.497 220 I N 5.323 126.019 120.570 0.210 0.000 2.286 220 I HA -0.060 4.106 4.170 -0.008 0.000 0.248 220 I C 0.923 176.907 176.117 -0.222 0.000 1.115 220 I CA 0.932 62.230 61.300 -0.003 0.000 1.392 220 I CB -0.935 37.041 38.000 -0.039 0.000 1.065 220 I HN 0.376 nan 8.210 nan 0.000 0.418 221 V N 4.295 124.154 119.914 -0.092 0.000 2.406 221 V HA 0.193 4.308 4.120 -0.008 0.000 0.272 221 V C -1.995 174.092 176.094 -0.011 0.000 1.043 221 V CA -1.462 60.744 62.300 -0.156 0.000 0.915 221 V CB 0.870 32.661 31.823 -0.054 0.000 0.988 221 V HN 0.096 nan 8.190 nan 0.000 0.466 222 P HA 0.133 nan 4.420 nan 0.000 0.268 222 P C -0.514 176.834 177.300 0.081 0.000 1.205 222 P CA -0.218 62.901 63.100 0.033 0.000 0.771 222 P CB 0.657 32.391 31.700 0.057 0.000 0.858 223 I N 2.425 123.056 120.570 0.102 0.000 2.421 223 I HA 0.050 4.216 4.170 -0.008 0.000 0.291 223 I C 1.184 177.397 176.117 0.160 0.000 1.089 223 I CA 0.228 61.588 61.300 0.101 0.000 1.354 223 I CB -0.817 37.235 38.000 0.087 0.000 1.413 223 I HN 0.343 nan 8.210 nan 0.000 0.513 224 S N 6.666 122.492 115.700 0.210 0.000 2.549 224 S HA 0.537 5.002 4.470 -0.008 0.000 0.297 224 S C 0.813 175.686 174.600 0.455 0.000 1.115 224 S CA -0.879 57.504 58.200 0.305 0.000 1.059 224 S CB 2.553 65.945 63.200 0.320 0.000 1.046 224 S HN 0.558 nan 8.310 nan 0.000 0.506 225 R N 1.089 121.795 120.500 0.343 0.000 2.200 225 R HA 0.159 4.495 4.340 -0.008 0.000 0.208 225 R C 1.923 178.377 176.300 0.257 0.000 1.033 225 R CA 0.657 56.951 56.100 0.322 0.000 1.000 225 R CB -0.962 29.428 30.300 0.149 0.000 0.906 225 R HN 1.008 nan 8.270 nan 0.000 0.462 226 G N 1.799 110.674 108.800 0.124 0.000 2.702 226 G HA2 -0.387 3.569 3.960 -0.008 0.000 0.342 226 G HA3 -0.387 3.569 3.960 -0.008 0.000 0.342 226 G C 0.665 175.468 174.900 -0.162 0.000 1.258 226 G CA 0.790 45.789 45.100 -0.168 0.000 0.990 226 G HN 0.316 nan 8.290 nan 0.000 0.548 227 Q N 1.369 120.999 119.800 -0.284 0.000 2.403 227 Q HA 0.130 4.465 4.340 -0.008 0.000 0.203 227 Q C 1.451 177.401 176.000 -0.084 0.000 0.932 227 Q CA 0.108 55.808 55.803 -0.171 0.000 0.945 227 Q CB 0.175 28.796 28.738 -0.196 0.000 1.045 227 Q HN 0.578 nan 8.270 nan 0.000 0.511 228 R N 1.619 122.091 120.500 -0.047 0.000 2.638 228 R HA -0.009 4.326 4.340 -0.008 0.000 0.268 228 R C 0.420 176.711 176.300 -0.015 0.000 1.006 228 R CA 0.214 56.316 56.100 0.003 0.000 1.088 228 R CB 0.326 30.657 30.300 0.053 0.000 0.950 228 R HN 0.156 nan 8.270 nan 0.000 0.419 229 Q N 3.232 123.023 119.800 -0.015 0.000 2.315 229 Q HA -0.043 4.292 4.340 -0.008 0.000 0.289 229 Q C -0.026 175.958 176.000 -0.026 0.000 1.044 229 Q CA 0.902 56.696 55.803 -0.015 0.000 0.920 229 Q CB 0.487 29.218 28.738 -0.013 0.000 1.214 229 Q HN 0.407 nan 8.270 nan 0.000 0.392 230 K N 0.385 120.784 120.400 -0.002 0.000 2.156 230 K HA 0.389 4.704 4.320 -0.008 0.000 0.250 230 K C 0.611 177.234 176.600 0.039 0.000 0.955 230 K CA -0.592 55.704 56.287 0.015 0.000 0.855 230 K CB 1.266 33.805 32.500 0.064 0.000 1.101 230 K HN 0.369 nan 8.250 nan 0.000 0.434 231 S N 0.607 116.348 115.700 0.068 0.000 2.355 231 S HA -0.124 4.341 4.470 -0.008 0.000 0.222 231 S C 1.122 175.780 174.600 0.097 0.000 1.031 231 S CA 0.745 58.998 58.200 0.088 0.000 0.993 231 S CB -0.116 63.161 63.200 0.127 0.000 0.859 231 S HN 0.770 nan 8.310 nan 0.000 0.453 232 S N 1.190 116.969 115.700 0.131 0.000 2.503 232 S HA 0.373 4.839 4.470 -0.008 0.000 0.301 232 S C -1.024 173.648 174.600 0.120 0.000 1.087 232 S CA -0.834 57.446 58.200 0.133 0.000 1.042 232 S CB 1.432 64.742 63.200 0.182 0.000 1.043 232 S HN 0.185 nan 8.310 nan 0.000 0.489 233 D N 1.691 122.150 120.400 0.097 0.000 2.325 233 D HA 0.136 4.771 4.640 -0.008 0.000 0.225 233 D C 0.139 176.493 176.300 0.091 0.000 1.096 233 D CA -0.083 53.969 54.000 0.087 0.000 0.844 233 D CB 0.159 40.998 40.800 0.066 0.000 0.925 233 D HN 0.685 nan 8.370 nan 0.000 0.513 234 E N 0.936 121.201 120.200 0.109 0.000 2.194 234 E HA 0.311 4.656 4.350 -0.008 0.000 0.284 234 E C -0.629 176.041 176.600 0.117 0.000 1.035 234 E CA -0.286 56.175 56.400 0.102 0.000 0.836 234 E CB 0.608 30.369 29.700 0.102 0.000 1.070 234 E HN -0.083 nan 8.360 nan 0.000 0.401 235 S N 2.767 118.523 115.700 0.093 0.000 2.704 235 S HA 0.589 5.055 4.470 -0.008 0.000 0.305 235 S C -1.306 173.339 174.600 0.075 0.000 1.107 235 S CA -0.761 57.497 58.200 0.097 0.000 0.993 235 S CB 1.800 65.046 63.200 0.077 0.000 1.110 235 S HN 0.677 nan 8.310 nan 0.000 0.534 236 C N 2.302 121.656 119.300 0.089 0.000 2.752 236 C HA 0.633 5.089 4.460 -0.008 0.000 0.360 236 C C -1.353 173.686 174.990 0.082 0.000 1.081 236 C CA -0.666 58.398 59.018 0.076 0.000 1.272 236 C CB 0.130 27.907 27.740 0.062 0.000 1.754 236 C HN 0.837 nan 8.230 nan 0.000 0.483 237 L N 6.784 128.047 121.223 0.066 0.000 2.289 237 L HA 0.824 5.160 4.340 -0.008 0.000 0.285 237 L C -0.578 176.342 176.870 0.084 0.000 1.049 237 L CA 0.230 55.096 54.840 0.043 0.000 0.804 237 L CB 1.558 43.670 42.059 0.089 0.000 1.195 237 L HN 0.557 nan 8.230 nan 0.000 0.428 238 V N 5.567 125.486 119.914 0.009 0.000 2.495 238 V HA 0.568 4.684 4.120 -0.008 0.000 0.298 238 V C -0.591 175.423 176.094 -0.133 0.000 1.031 238 V CA -0.726 61.572 62.300 -0.003 0.000 0.871 238 V CB 1.914 33.762 31.823 0.041 0.000 0.988 238 V HN 0.510 nan 8.190 nan 0.000 0.432 239 V N 6.047 125.885 119.914 -0.127 0.000 2.444 239 V HA 0.531 4.646 4.120 -0.008 0.000 0.294 239 V C -0.546 175.171 176.094 -0.627 0.000 1.022 239 V CA -0.483 61.583 62.300 -0.390 0.000 0.850 239 V CB 1.504 33.159 31.823 -0.281 0.000 0.992 239 V HN 0.629 nan 8.190 nan 0.000 0.426 240 L N 5.022 125.866 121.223 -0.632 0.000 2.331 240 L HA 0.673 5.008 4.340 -0.008 0.000 0.275 240 L C -0.520 175.937 176.870 -0.688 0.000 1.022 240 L CA -0.003 54.505 54.840 -0.552 0.000 0.812 240 L CB 1.231 43.070 42.059 -0.366 0.000 1.257 240 L HN 0.394 nan 8.230 nan 0.000 0.435 241 F N 0.470 120.343 119.950 -0.128 0.000 2.470 241 F HA 0.728 5.251 4.527 -0.008 0.000 0.329 241 F C 0.683 176.436 175.800 -0.079 0.000 1.072 241 F CA -1.034 56.920 58.000 -0.076 0.000 0.989 241 F CB 1.210 40.184 39.000 -0.044 0.000 1.193 241 F HN 0.531 nan 8.300 nan 0.000 0.481 242 A N 1.308 124.199 122.820 0.117 0.000 2.531 242 A HA 0.531 4.846 4.320 -0.008 0.000 0.236 242 A C 0.467 178.038 177.584 -0.022 0.000 1.062 242 A CA 0.837 52.889 52.037 0.024 0.000 0.760 242 A CB -0.614 18.408 19.000 0.037 0.000 0.995 242 A HN 1.287 nan 8.150 nan 0.000 0.501 243 G N 0.520 109.270 108.800 -0.082 0.000 2.328 243 G HA2 0.367 4.323 3.960 -0.008 0.000 0.299 243 G HA3 0.367 4.323 3.960 -0.008 0.000 0.299 243 G C -0.320 174.440 174.900 -0.234 0.000 1.435 243 G CA 0.031 45.016 45.100 -0.192 0.000 0.865 243 G HN 0.410 nan 8.290 nan 0.000 0.601 244 D N -0.611 119.576 120.400 -0.355 0.000 2.178 244 D HA -0.047 4.588 4.640 -0.008 0.000 0.201 244 D C 1.609 177.851 176.300 -0.096 0.000 0.980 244 D CA 1.936 55.814 54.000 -0.202 0.000 0.842 244 D CB -0.042 40.683 40.800 -0.125 0.000 0.948 244 D HN 0.552 nan 8.370 nan 0.000 0.472 245 Y N -1.038 119.293 120.300 0.051 0.000 2.485 245 Y HA 0.355 4.901 4.550 -0.007 0.000 0.260 245 Y C 2.030 177.959 175.900 0.050 0.000 1.173 245 Y CA -0.181 57.955 58.100 0.060 0.000 1.252 245 Y CB -0.518 37.986 38.460 0.074 0.000 1.123 245 Y HN -0.276 nan 8.280 nan 0.000 0.524 246 T N 1.249 115.825 114.554 0.036 0.000 2.737 246 T HA -0.138 4.208 4.350 -0.008 0.000 0.265 246 T C 1.896 176.620 174.700 0.039 0.000 1.038 246 T CA 1.818 63.920 62.100 0.003 0.000 1.144 246 T CB -0.267 68.560 68.868 -0.068 0.000 0.866 246 T HN 0.376 nan 8.240 nan 0.000 0.434 247 I N 1.404 122.029 120.570 0.092 0.000 2.163 247 I HA -0.231 3.934 4.170 -0.008 0.000 0.243 247 I C 2.916 179.142 176.117 0.181 0.000 1.085 247 I CA 1.268 62.681 61.300 0.188 0.000 1.347 247 I CB -0.477 37.629 38.000 0.177 0.000 1.044 247 I HN 0.204 nan 8.210 nan 0.000 0.408 248 A N 0.860 123.775 122.820 0.159 0.000 1.902 248 A HA -0.226 4.090 4.320 -0.008 0.000 0.217 248 A C 2.050 179.755 177.584 0.201 0.000 1.181 248 A CA 2.000 54.137 52.037 0.166 0.000 0.623 248 A CB -0.708 18.393 19.000 0.168 0.000 0.818 248 A HN 0.415 nan 8.150 nan 0.000 0.443 249 N N 0.604 119.430 118.700 0.211 0.000 2.104 249 N HA -0.146 4.589 4.740 -0.008 0.000 0.190 249 N C 1.872 177.504 175.510 0.204 0.000 1.024 249 N CA 1.744 54.940 53.050 0.244 0.000 0.853 249 N CB -0.655 37.811 38.487 -0.035 0.000 1.008 249 N HN 0.483 nan 8.380 nan 0.000 0.424 250 A N 1.493 124.377 122.820 0.108 0.000 1.877 250 A HA -0.109 4.207 4.320 -0.008 0.000 0.216 250 A C 2.242 179.963 177.584 0.228 0.000 1.186 250 A CA 1.215 53.327 52.037 0.124 0.000 0.620 250 A CB -0.399 18.643 19.000 0.070 0.000 0.822 250 A HN 0.245 nan 8.150 nan 0.000 0.443 251 R N -0.535 120.099 120.500 0.223 0.000 2.081 251 R HA -0.122 4.213 4.340 -0.008 0.000 0.235 251 R C 2.365 178.772 176.300 0.177 0.000 1.131 251 R CA 1.572 57.785 56.100 0.188 0.000 0.960 251 R CB -0.309 30.072 30.300 0.136 0.000 0.856 251 R HN 0.585 nan 8.270 nan 0.000 0.436 252 K N 0.797 121.314 120.400 0.194 0.000 2.026 252 K HA -0.161 4.154 4.320 -0.008 0.000 0.208 252 K C 2.079 178.782 176.600 0.173 0.000 1.048 252 K CA 1.054 57.439 56.287 0.163 0.000 0.929 252 K CB -0.104 32.498 32.500 0.170 0.000 0.713 252 K HN -0.003 nan 8.250 nan 0.000 0.439 253 L N 1.660 123.056 121.223 0.287 0.000 2.017 253 L HA -0.130 4.206 4.340 -0.008 0.000 0.208 253 L C 1.923 178.903 176.870 0.184 0.000 1.073 253 L CA 1.512 56.506 54.840 0.257 0.000 0.745 253 L CB -0.382 41.898 42.059 0.368 0.000 0.894 253 L HN 0.234 nan 8.230 nan 0.000 0.432 254 I N -0.312 120.448 120.570 0.317 0.000 2.118 254 I HA -0.346 3.819 4.170 -0.008 0.000 0.241 254 I C 2.168 178.407 176.117 0.203 0.000 1.070 254 I CA 1.649 63.175 61.300 0.378 0.000 1.327 254 I CB -0.645 37.563 38.000 0.347 0.000 1.034 254 I HN 0.282 nan 8.210 nan 0.000 0.405 255 D N 0.613 121.099 120.400 0.143 0.000 2.116 255 D HA -0.189 4.446 4.640 -0.008 0.000 0.193 255 D C 2.172 178.498 176.300 0.044 0.000 0.998 255 D CA 1.235 55.286 54.000 0.084 0.000 0.836 255 D CB -0.326 40.510 40.800 0.060 0.000 0.951 255 D HN 0.345 nan 8.370 nan 0.000 0.449 256 E N -0.040 120.171 120.200 0.020 0.000 2.077 256 E HA -0.119 4.226 4.350 -0.008 0.000 0.193 256 E C 2.199 178.777 176.600 -0.037 0.000 0.989 256 E CA 0.599 56.986 56.400 -0.023 0.000 0.800 256 E CB -0.177 29.491 29.700 -0.052 0.000 0.746 256 E HN 0.313 nan 8.360 nan 0.000 0.452 257 M N 0.268 119.812 119.600 -0.094 0.000 2.132 257 M HA -0.095 4.380 4.480 -0.008 0.000 0.263 257 M C 2.486 178.815 176.300 0.048 0.000 1.065 257 M CA 0.823 56.037 55.300 -0.144 0.000 1.122 257 M CB -0.845 31.345 32.600 -0.683 0.000 1.365 257 M HN -0.050 nan 8.290 nan 0.000 0.411 258 V N 0.187 120.141 119.914 0.066 0.000 2.407 258 V HA -0.176 3.940 4.120 -0.008 0.000 0.248 258 V C 2.575 178.670 176.094 0.000 0.000 1.055 258 V CA 1.990 64.330 62.300 0.067 0.000 1.049 258 V CB -1.620 30.280 31.823 0.129 0.000 0.662 258 V HN 0.578 nan 8.190 nan 0.000 0.455 259 G N -0.457 108.347 108.800 0.006 0.000 2.470 259 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.220 259 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.220 259 G C 1.463 176.337 174.900 -0.043 0.000 1.121 259 G CA 0.417 45.508 45.100 -0.016 0.000 0.766 259 G HN 0.415 nan 8.290 nan 0.000 0.553 260 K N 0.054 120.436 120.400 -0.030 0.000 2.387 260 K HA 0.197 4.513 4.320 -0.008 0.000 0.198 260 K C 1.398 177.798 176.600 -0.332 0.000 1.022 260 K CA 0.511 56.761 56.287 -0.062 0.000 1.128 260 K CB 0.715 33.296 32.500 0.135 0.000 0.853 260 K HN 0.345 nan 8.250 nan 0.000 0.523 261 G N 1.425 110.010 108.800 -0.359 0.000 2.131 261 G HA2 -0.234 3.722 3.960 -0.008 0.000 0.223 261 G HA3 -0.234 3.722 3.960 -0.008 0.000 0.223 261 G C -0.095 174.218 174.900 -0.979 0.000 0.990 261 G CA -0.358 44.390 45.100 -0.587 0.000 0.671 261 G HN 0.187 nan 8.290 nan 0.000 0.521 262 F N -0.719 118.964 119.950 -0.444 0.000 2.457 262 F HA 0.848 5.370 4.527 -0.008 0.000 0.330 262 F C 0.405 175.936 175.800 -0.447 0.000 1.069 262 F CA -1.113 56.587 58.000 -0.500 0.000 1.009 262 F CB 0.939 39.803 39.000 -0.227 0.000 1.276 262 F HN -0.068 nan 8.300 nan 0.000 0.492 263 F N 1.446 121.649 119.950 0.423 0.000 2.495 263 F HA 0.453 4.975 4.527 -0.007 0.000 0.327 263 F C -0.510 175.530 175.800 0.400 0.000 1.103 263 F CA -1.071 57.129 58.000 0.332 0.000 0.949 263 F CB 1.418 40.558 39.000 0.233 0.000 1.142 263 F HN 0.064 nan 8.300 nan 0.000 0.457 264 L N 4.032 125.559 121.223 0.506 0.000 2.283 264 L HA 0.388 4.723 4.340 -0.008 0.000 0.287 264 L C 0.166 177.148 176.870 0.186 0.000 1.073 264 L CA 0.238 55.215 54.840 0.228 0.000 0.822 264 L CB 0.658 42.825 42.059 0.180 0.000 1.186 264 L HN 0.613 nan 8.230 nan 0.000 0.436 265 V N 3.786 123.764 119.914 0.107 0.000 2.300 265 V HA 0.079 4.195 4.120 -0.008 0.000 0.241 265 V C 0.844 176.990 176.094 0.085 0.000 1.034 265 V CA 1.006 63.376 62.300 0.116 0.000 1.021 265 V CB -0.448 31.441 31.823 0.109 0.000 0.662 265 V HN 0.881 nan 8.190 nan 0.000 0.458 266 Q N -1.309 118.513 119.800 0.037 0.000 2.633 266 Q HA 0.458 4.794 4.340 -0.008 0.000 0.289 266 Q C -1.294 174.713 176.000 0.011 0.000 0.940 266 Q CA -0.212 55.613 55.803 0.037 0.000 0.785 266 Q CB 2.630 31.361 28.738 -0.012 0.000 1.467 266 Q HN 0.498 nan 8.270 nan 0.000 0.401 267 T N -1.087 113.494 114.554 0.045 0.000 2.887 267 T HA 0.790 5.136 4.350 -0.008 0.000 0.292 267 T C -1.062 173.679 174.700 0.068 0.000 1.087 267 T CA -0.848 61.281 62.100 0.049 0.000 1.009 267 T CB 2.033 71.026 68.868 0.210 0.000 1.203 267 T HN 0.323 nan 8.240 nan 0.000 0.518 268 K N 0.614 121.033 120.400 0.032 0.000 2.523 268 K HA 0.462 4.778 4.320 -0.008 0.000 0.257 268 K C -1.438 175.188 176.600 0.042 0.000 0.932 268 K CA -0.494 55.845 56.287 0.086 0.000 0.812 268 K CB 2.779 35.410 32.500 0.219 0.000 1.326 268 K HN 0.925 nan 8.250 nan 0.000 0.433 269 E N 2.049 122.305 120.200 0.095 0.000 2.220 269 E HA 0.480 4.825 4.350 -0.008 0.000 0.256 269 E C -1.770 174.876 176.600 0.078 0.000 0.881 269 E CA -0.688 55.752 56.400 0.065 0.000 0.766 269 E CB 1.687 31.459 29.700 0.120 0.000 1.187 269 E HN 0.278 nan 8.360 nan 0.000 0.419 270 V N 3.447 123.418 119.914 0.096 0.000 3.048 270 V HA 0.423 4.538 4.120 -0.008 0.000 0.303 270 V C -0.963 175.207 176.094 0.127 0.000 1.214 270 V CA -0.472 61.877 62.300 0.081 0.000 0.984 270 V CB 2.401 34.221 31.823 -0.006 0.000 1.054 270 V HN 0.801 nan 8.190 nan 0.000 0.430 271 S N 6.796 122.562 115.700 0.110 0.000 2.549 271 S HA 0.561 5.027 4.470 -0.008 0.000 0.279 271 S C -0.305 174.395 174.600 0.168 0.000 1.321 271 S CA -0.425 57.846 58.200 0.117 0.000 1.054 271 S CB 0.657 63.903 63.200 0.077 0.000 0.899 271 S HN 0.736 nan 8.310 nan 0.000 0.497 272 M N 3.371 123.046 119.600 0.125 0.000 2.149 272 M HA 0.359 4.835 4.480 -0.008 0.000 0.342 272 M C -0.345 175.929 176.300 -0.043 0.000 1.068 272 M CA -0.718 54.583 55.300 0.001 0.000 0.991 272 M CB 1.405 34.031 32.600 0.045 0.000 1.596 272 M HN 0.639 nan 8.290 nan 0.000 0.439 273 K N 1.496 121.813 120.400 -0.138 0.000 2.090 273 K HA 0.438 4.753 4.320 -0.008 0.000 0.250 273 K C 0.828 177.351 176.600 -0.128 0.000 1.004 273 K CA -0.188 56.038 56.287 -0.100 0.000 0.919 273 K CB 0.559 33.002 32.500 -0.095 0.000 1.045 273 K HN 0.780 nan 8.250 nan 0.000 0.471 274 A N 1.704 124.480 122.820 -0.073 0.000 1.917 274 A HA -0.249 4.067 4.320 -0.008 0.000 0.219 274 A C 1.813 179.337 177.584 -0.101 0.000 1.182 274 A CA 2.099 54.102 52.037 -0.057 0.000 0.633 274 A CB -0.523 18.457 19.000 -0.033 0.000 0.819 274 A HN 0.806 nan 8.150 nan 0.000 0.448 275 E N 0.630 120.752 120.200 -0.130 0.000 2.110 275 E HA -0.145 4.200 4.350 -0.008 0.000 0.193 275 E C 1.467 177.910 176.600 -0.262 0.000 0.988 275 E CA 1.308 57.616 56.400 -0.153 0.000 0.804 275 E CB -0.269 29.355 29.700 -0.127 0.000 0.745 275 E HN 0.621 nan 8.360 nan 0.000 0.458 276 D N 0.671 120.823 120.400 -0.413 0.000 2.117 276 D HA -0.105 4.531 4.640 -0.008 0.000 0.198 276 D C 1.934 177.800 176.300 -0.723 0.000 0.982 276 D CA 1.464 54.988 54.000 -0.793 0.000 0.828 276 D CB -0.374 39.572 40.800 -1.424 0.000 0.967 276 D HN 0.232 nan 8.370 nan 0.000 0.464 277 A N 1.002 123.547 122.820 -0.459 0.000 1.902 277 A HA -0.239 4.077 4.320 -0.008 0.000 0.217 277 A C 2.166 179.631 177.584 -0.198 0.000 1.181 277 A CA 1.494 53.353 52.037 -0.296 0.000 0.623 277 A CB -0.663 18.438 19.000 0.169 0.000 0.818 277 A HN 0.203 nan 8.150 nan 0.000 0.443 278 Q N -1.026 118.700 119.800 -0.123 0.000 2.084 278 Q HA -0.165 4.170 4.340 -0.008 0.000 0.202 278 Q C 2.395 178.322 176.000 -0.121 0.000 0.978 278 Q CA 1.444 57.209 55.803 -0.064 0.000 0.844 278 Q CB -0.226 28.481 28.738 -0.052 0.000 0.898 278 Q HN 0.665 nan 8.270 nan 0.000 0.426 279 R N 0.469 120.842 120.500 -0.211 0.000 2.073 279 R HA -0.139 4.196 4.340 -0.008 0.000 0.234 279 R C 1.978 178.146 176.300 -0.219 0.000 1.134 279 R CA 1.609 57.592 56.100 -0.195 0.000 0.952 279 R CB -0.149 30.020 30.300 -0.219 0.000 0.850 279 R HN 0.160 nan 8.270 nan 0.000 0.433 280 V N 0.313 119.981 119.914 -0.410 0.000 2.346 280 V HA -0.129 3.986 4.120 -0.008 0.000 0.244 280 V C 1.868 177.720 176.094 -0.404 0.000 1.037 280 V CA 1.413 63.430 62.300 -0.471 0.000 1.029 280 V CB -0.468 30.917 31.823 -0.730 0.000 0.663 280 V HN 0.191 nan 8.190 nan 0.000 0.454 281 F N -0.203 119.621 119.950 -0.208 0.000 2.754 281 F HA 0.311 4.833 4.527 -0.008 0.000 0.297 281 F C 1.597 177.429 175.800 0.053 0.000 1.122 281 F CA -0.600 57.291 58.000 -0.182 0.000 1.400 281 F CB -0.742 38.259 39.000 0.001 0.000 1.117 281 F HN 0.051 nan 8.300 nan 0.000 0.587 282 R N 0.506 121.091 120.500 0.141 0.000 3.869 282 R HA -0.310 4.025 4.340 -0.008 0.000 0.424 282 R C 1.872 178.254 176.300 0.136 0.000 0.241 282 R CA 1.896 58.064 56.100 0.113 0.000 1.351 282 R CB -1.405 28.956 30.300 0.102 0.000 0.979 282 R HN 0.350 nan 8.270 nan 0.000 0.572 283 E N 2.190 122.464 120.200 0.123 0.000 2.409 283 E HA -0.173 4.172 4.350 -0.008 0.000 0.198 283 E C 1.328 177.982 176.600 0.089 0.000 1.024 283 E CA 1.656 58.108 56.400 0.087 0.000 0.861 283 E CB -0.095 29.644 29.700 0.065 0.000 0.788 283 E HN 0.490 nan 8.360 nan 0.000 0.521 284 K N 0.091 120.594 120.400 0.172 0.000 2.444 284 K HA 0.201 4.516 4.320 -0.008 0.000 0.193 284 K C 1.847 178.488 176.600 0.068 0.000 1.024 284 K CA 0.539 56.910 56.287 0.139 0.000 1.077 284 K CB 0.069 32.788 32.500 0.366 0.000 0.833 284 K HN 0.158 nan 8.250 nan 0.000 0.517 285 A N 2.124 125.069 122.820 0.208 0.000 1.902 285 A HA -0.066 4.250 4.320 -0.008 0.000 0.217 285 A C -0.756 176.854 177.584 0.043 0.000 1.181 285 A CA 0.919 53.120 52.037 0.272 0.000 0.623 285 A CB -1.285 17.867 19.000 0.253 0.000 0.818 285 A HN 0.227 nan 8.150 nan 0.000 0.443 286 P HA -0.162 nan 4.420 nan 0.000 0.217 286 P C 0.520 177.705 177.300 -0.193 0.000 1.148 286 P CA 1.477 64.523 63.100 -0.089 0.000 0.828 286 P CB -0.139 31.514 31.700 -0.078 0.000 0.783 287 D N -1.796 118.375 120.400 -0.381 0.000 2.219 287 D HA -0.084 4.551 4.640 -0.008 0.000 0.205 287 D C 1.490 177.431 176.300 -0.598 0.000 0.970 287 D CA 1.115 54.771 54.000 -0.573 0.000 0.851 287 D CB -0.370 39.901 40.800 -0.882 0.000 0.943 287 D HN 0.338 nan 8.370 nan 0.000 0.488 288 F N -0.022 119.797 119.950 -0.218 0.000 2.717 288 F HA 0.195 4.717 4.527 -0.007 0.000 0.295 288 F C 2.231 177.845 175.800 -0.311 0.000 1.117 288 F CA -0.337 57.406 58.000 -0.429 0.000 1.361 288 F CB 0.075 38.784 39.000 -0.486 0.000 1.112 288 F HN -0.198 nan 8.300 nan 0.000 0.594 289 L N 1.528 122.749 121.223 -0.004 0.000 2.043 289 L HA -0.184 4.152 4.340 -0.008 0.000 0.212 289 L C -0.282 176.567 176.870 -0.035 0.000 1.075 289 L CA 1.407 56.248 54.840 0.001 0.000 0.752 289 L CB -2.005 40.052 42.059 -0.003 0.000 0.891 289 L HN 0.060 nan 8.230 nan 0.000 0.432 290 P HA -0.136 nan 4.420 nan 0.000 0.228 290 P C 1.410 178.674 177.300 -0.060 0.000 1.151 290 P CA 1.315 64.381 63.100 -0.057 0.000 0.770 290 P CB 0.075 31.736 31.700 -0.065 0.000 0.786 291 L N -1.801 119.358 121.223 -0.107 0.000 2.640 291 L HA 0.163 4.498 4.340 -0.008 0.000 0.230 291 L C 2.308 179.183 176.870 0.009 0.000 1.123 291 L CA -0.019 54.756 54.840 -0.107 0.000 0.900 291 L CB -0.395 41.469 42.059 -0.325 0.000 1.146 291 L HN -0.132 nan 8.230 nan 0.000 0.484 292 L N -0.198 121.047 121.223 0.037 0.000 2.156 292 L HA -0.058 4.278 4.340 -0.008 0.000 0.208 292 L C 1.755 178.678 176.870 0.089 0.000 1.095 292 L CA 0.777 55.690 54.840 0.120 0.000 0.770 292 L CB -0.409 41.712 42.059 0.103 0.000 0.914 292 L HN 0.327 nan 8.230 nan 0.000 0.439 293 N N 0.350 119.080 118.700 0.049 0.000 2.467 293 N HA -0.058 4.677 4.740 -0.008 0.000 0.184 293 N C 1.524 177.056 175.510 0.037 0.000 1.106 293 N CA 0.485 53.558 53.050 0.037 0.000 0.892 293 N CB 0.104 38.603 38.487 0.020 0.000 0.969 293 N HN 0.300 nan 8.380 nan 0.000 0.454 294 K N -0.041 120.385 120.400 0.044 0.000 2.113 294 K HA -0.040 4.276 4.320 -0.008 0.000 0.208 294 K C 1.107 177.729 176.600 0.037 0.000 1.047 294 K CA 1.162 57.470 56.287 0.036 0.000 0.928 294 K CB 0.031 32.558 32.500 0.046 0.000 0.716 294 K HN 0.254 nan 8.250 nan 0.000 0.446 295 G N -0.608 108.225 108.800 0.056 0.000 2.356 295 G HA2 0.059 4.014 3.960 -0.008 0.000 0.288 295 G HA3 0.059 4.014 3.960 -0.008 0.000 0.288 295 G C -3.106 171.835 174.900 0.070 0.000 1.302 295 G CA -1.286 43.844 45.100 0.050 0.000 0.887 295 G HN -0.223 nan 8.290 nan 0.000 0.521 296 P HA 0.401 nan 4.420 nan 0.000 0.268 296 P C 0.632 177.959 177.300 0.045 0.000 1.205 296 P CA -0.262 62.877 63.100 0.065 0.000 0.771 296 P CB 1.073 32.805 31.700 0.052 0.000 0.858 297 V N 1.342 121.294 119.914 0.064 0.000 2.953 297 V HA 0.440 4.555 4.120 -0.008 0.000 0.304 297 V C -0.096 175.927 176.094 -0.119 0.000 1.073 297 V CA -0.394 61.877 62.300 -0.049 0.000 1.064 297 V CB 0.543 32.338 31.823 -0.048 0.000 1.047 297 V HN 0.273 nan 8.190 nan 0.000 0.478 298 I N 2.951 123.337 120.570 -0.306 0.000 2.382 298 I HA 0.696 4.861 4.170 -0.008 0.000 0.286 298 I C 0.293 176.126 176.117 -0.472 0.000 1.002 298 I CA -0.463 60.563 61.300 -0.458 0.000 1.135 298 I CB 1.482 39.035 38.000 -0.745 0.000 1.288 298 I HN 0.955 nan 8.210 nan 0.000 0.448 299 A N 7.910 130.460 122.820 -0.450 0.000 2.317 299 A HA 0.904 5.219 4.320 -0.008 0.000 0.327 299 A C -0.797 176.547 177.584 -0.400 0.000 1.178 299 A CA -0.462 51.232 52.037 -0.571 0.000 0.817 299 A CB 0.777 19.117 19.000 -1.100 0.000 1.189 299 A HN 0.685 nan 8.150 nan 0.000 0.489 300 L N 1.435 122.439 121.223 -0.364 0.000 2.365 300 L HA 0.559 4.894 4.340 -0.008 0.000 0.273 300 L C 0.016 176.651 176.870 -0.392 0.000 1.000 300 L CA -0.403 54.209 54.840 -0.379 0.000 0.819 300 L CB 2.028 43.845 42.059 -0.403 0.000 1.284 300 L HN 0.828 nan 8.230 nan 0.000 0.418 301 E N 2.736 122.703 120.200 -0.388 0.000 2.129 301 E HA 0.485 4.830 4.350 -0.008 0.000 0.268 301 E C -1.564 174.833 176.600 -0.338 0.000 0.900 301 E CA -0.517 55.741 56.400 -0.236 0.000 0.755 301 E CB 1.141 30.830 29.700 -0.018 0.000 1.117 301 E HN 0.348 nan 8.360 nan 0.000 0.410 302 F N 2.771 122.754 119.950 0.055 0.000 2.483 302 F HA 0.432 4.955 4.527 -0.007 0.000 0.329 302 F C 0.503 176.371 175.800 0.113 0.000 1.064 302 F CA -0.857 57.194 58.000 0.085 0.000 0.986 302 F CB 1.533 40.536 39.000 0.005 0.000 1.218 302 F HN 0.423 nan 8.300 nan 0.000 0.484 303 N N 0.271 119.224 118.700 0.421 0.000 2.287 303 N HA 0.701 5.437 4.740 -0.008 0.000 0.289 303 N C -0.982 174.807 175.510 0.464 0.000 1.066 303 N CA -0.178 53.092 53.050 0.367 0.000 0.841 303 N CB 2.212 40.910 38.487 0.351 0.000 1.599 303 N HN 0.965 nan 8.380 nan 0.000 0.476 304 G N 1.259 110.292 108.800 0.389 0.000 2.316 304 G HA2 0.054 4.009 3.960 -0.008 0.000 0.468 304 G HA3 0.054 4.009 3.960 -0.008 0.000 0.468 304 G C -1.973 173.155 174.900 0.380 0.000 1.523 304 G CA -1.045 44.310 45.100 0.425 0.000 0.972 304 G HN 0.553 nan 8.290 nan 0.000 0.667 305 D N 0.538 121.109 120.400 0.285 0.000 2.382 305 D HA 0.444 5.080 4.640 -0.008 0.000 0.259 305 D C 1.447 177.943 176.300 0.327 0.000 1.224 305 D CA 1.912 56.046 54.000 0.223 0.000 0.894 305 D CB 1.004 41.884 40.800 0.132 0.000 1.127 305 D HN 1.881 nan 8.370 nan 0.000 0.487 306 G N 1.935 110.861 108.800 0.210 0.000 2.176 306 G HA2 -0.327 3.629 3.960 -0.008 0.000 0.232 306 G HA3 -0.327 3.629 3.960 -0.008 0.000 0.232 306 G C 1.223 176.067 174.900 -0.095 0.000 0.986 306 G CA 0.583 45.774 45.100 0.153 0.000 0.643 306 G HN 0.670 nan 8.290 nan 0.000 0.522 307 A N -0.044 122.646 122.820 -0.216 0.000 1.892 307 A HA 0.141 4.457 4.320 -0.008 0.000 0.218 307 A C 2.614 179.923 177.584 -0.458 0.000 1.188 307 A CA 2.925 54.531 52.037 -0.719 0.000 0.631 307 A CB -0.602 18.217 19.000 -0.302 0.000 0.822 307 A HN 1.139 nan 8.150 nan 0.000 0.447 308 V N -0.180 119.610 119.914 -0.207 0.000 2.261 308 V HA -0.280 3.836 4.120 -0.008 0.000 0.246 308 V C 2.557 178.556 176.094 -0.157 0.000 1.047 308 V CA 2.368 64.582 62.300 -0.144 0.000 1.015 308 V CB -0.781 31.000 31.823 -0.070 0.000 0.642 308 V HN 0.785 nan 8.190 nan 0.000 0.446 309 E N 0.007 120.132 120.200 -0.125 0.000 2.058 309 E HA -0.215 4.131 4.350 -0.008 0.000 0.194 309 E C 2.198 178.721 176.600 -0.128 0.000 0.997 309 E CA 1.925 58.267 56.400 -0.097 0.000 0.801 309 E CB -0.078 29.592 29.700 -0.051 0.000 0.746 309 E HN 0.392 nan 8.360 nan 0.000 0.450 310 V N 0.701 120.500 119.914 -0.192 0.000 2.295 310 V HA -0.318 3.797 4.120 -0.008 0.000 0.246 310 V C 2.621 178.569 176.094 -0.244 0.000 1.049 310 V CA 1.708 63.884 62.300 -0.206 0.000 1.024 310 V CB -0.569 31.098 31.823 -0.259 0.000 0.648 310 V HN 0.602 nan 8.190 nan 0.000 0.447 311 C N -0.215 118.885 119.300 -0.334 0.000 2.429 311 C HA -0.212 4.244 4.460 -0.008 0.000 0.277 311 C C 2.874 177.779 174.990 -0.142 0.000 1.262 311 C CA 1.623 60.477 59.018 -0.272 0.000 1.733 311 C CB -1.006 26.567 27.740 -0.278 0.000 2.010 311 C HN 0.639 nan 8.230 nan 0.000 0.483 312 Q N -0.079 119.645 119.800 -0.126 0.000 2.096 312 Q HA -0.166 4.170 4.340 -0.008 0.000 0.204 312 Q C 2.187 178.152 176.000 -0.059 0.000 0.982 312 Q CA 1.728 57.482 55.803 -0.081 0.000 0.850 312 Q CB -0.232 28.457 28.738 -0.081 0.000 0.901 312 Q HN 0.683 nan 8.270 nan 0.000 0.422 313 L N 0.013 121.193 121.223 -0.072 0.000 2.056 313 L HA -0.185 4.150 4.340 -0.008 0.000 0.207 313 L C 2.253 179.084 176.870 -0.064 0.000 1.078 313 L CA 0.882 55.686 54.840 -0.059 0.000 0.749 313 L CB -0.331 41.694 42.059 -0.056 0.000 0.901 313 L HN 0.239 nan 8.230 nan 0.000 0.433 314 I N -1.023 119.499 120.570 -0.081 0.000 2.142 314 I HA -0.271 3.894 4.170 -0.008 0.000 0.240 314 I C 2.457 178.526 176.117 -0.081 0.000 1.078 314 I CA 1.128 62.370 61.300 -0.095 0.000 1.343 314 I CB -0.347 37.587 38.000 -0.110 0.000 1.046 314 I HN -0.028 nan 8.210 nan 0.000 0.405 315 V N 1.152 121.076 119.914 0.017 0.000 2.332 315 V HA -0.337 3.778 4.120 -0.008 0.000 0.248 315 V C 2.279 178.426 176.094 0.089 0.000 1.055 315 V CA 2.309 64.712 62.300 0.172 0.000 1.038 315 V CB -0.980 30.958 31.823 0.193 0.000 0.651 315 V HN 0.566 nan 8.190 nan 0.000 0.450 316 N N -0.342 118.371 118.700 0.022 0.000 2.205 316 N HA -0.246 4.490 4.740 -0.008 0.000 0.186 316 N C 1.976 177.476 175.510 -0.018 0.000 1.015 316 N CA 1.755 54.809 53.050 0.007 0.000 0.862 316 N CB 0.128 38.608 38.487 -0.012 0.000 0.986 316 N HN 0.702 nan 8.380 nan 0.000 0.429 317 E N 0.499 120.665 120.200 -0.057 0.000 2.057 317 E HA -0.068 4.277 4.350 -0.008 0.000 0.190 317 E C 2.106 178.627 176.600 -0.131 0.000 0.969 317 E CA 0.725 57.074 56.400 -0.084 0.000 0.812 317 E CB 0.033 29.676 29.700 -0.095 0.000 0.777 317 E HN 0.559 nan 8.360 nan 0.000 0.455 318 I N -2.711 117.708 120.570 -0.253 0.000 3.860 318 I HA 0.156 4.322 4.170 -0.008 0.000 0.319 318 I C 0.358 176.160 176.117 -0.525 0.000 1.279 318 I CA 0.160 61.194 61.300 -0.443 0.000 1.220 318 I CB 0.335 37.953 38.000 -0.636 0.000 1.027 318 I HN -0.088 nan 8.210 nan 0.000 0.428 319 F N 2.014 121.964 119.950 0.000 0.000 2.735 319 F HA 0.281 4.804 4.527 -0.008 0.000 0.308 319 F C 0.489 176.302 175.800 0.022 0.000 1.112 319 F CA -1.643 56.368 58.000 0.018 0.000 1.235 319 F CB -0.795 38.224 39.000 0.031 0.000 1.027 319 F HN 0.141 nan 8.300 nan 0.000 0.528 320 N N 0.047 118.826 118.700 0.133 0.000 2.411 320 N HA 0.349 5.084 4.740 -0.008 0.000 0.261 320 N C 1.249 176.813 175.510 0.090 0.000 1.248 320 N CA 0.919 54.023 53.050 0.090 0.000 0.885 320 N CB 0.641 39.151 38.487 0.038 0.000 1.062 320 N HN 0.352 nan 8.380 nan 0.000 0.471 321 G N 1.063 109.916 108.800 0.088 0.000 2.176 321 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.232 321 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.232 321 G C -0.162 174.807 174.900 0.114 0.000 0.986 321 G CA 0.266 45.415 45.100 0.081 0.000 0.643 321 G HN 0.760 nan 8.290 nan 0.000 0.522 322 T N 2.802 117.446 114.554 0.149 0.000 2.847 322 T HA 0.508 4.854 4.350 -0.008 0.000 0.291 322 T C -0.062 174.725 174.700 0.145 0.000 0.998 322 T CA -0.758 61.439 62.100 0.162 0.000 0.967 322 T CB 1.466 70.448 68.868 0.191 0.000 0.954 322 T HN 0.400 nan 8.240 nan 0.000 0.441 323 K N 4.969 125.461 120.400 0.153 0.000 2.322 323 K HA 0.562 4.877 4.320 -0.008 0.000 0.283 323 K C -0.123 176.653 176.600 0.293 0.000 1.042 323 K CA -0.346 56.076 56.287 0.225 0.000 0.958 323 K CB 0.563 33.192 32.500 0.214 0.000 0.984 323 K HN 0.787 nan 8.250 nan 0.000 0.473 324 M N 0.554 120.326 119.600 0.287 0.000 2.471 324 M HA 0.413 4.888 4.480 -0.008 0.000 0.284 324 M C -1.369 174.979 176.300 0.080 0.000 1.203 324 M CA -1.095 54.289 55.300 0.141 0.000 0.915 324 M CB 1.561 34.119 32.600 -0.070 0.000 1.734 324 M HN 0.359 nan 8.290 nan 0.000 0.485 325 F N 2.662 122.396 119.950 -0.360 0.000 2.427 325 F HA 0.703 5.226 4.527 -0.008 0.000 0.352 325 F C -1.306 174.434 175.800 -0.099 0.000 1.100 325 F CA -0.015 57.810 58.000 -0.291 0.000 1.191 325 F CB 1.007 39.636 39.000 -0.617 0.000 1.128 325 F HN 0.418 nan 8.300 nan 0.000 0.533 326 V N 4.814 124.255 119.914 -0.787 0.000 2.638 326 V HA 0.268 4.384 4.120 -0.008 0.000 0.306 326 V C -0.245 175.293 176.094 -0.926 0.000 1.052 326 V CA -1.213 60.723 62.300 -0.606 0.000 0.885 326 V CB 1.601 33.267 31.823 -0.261 0.000 0.999 326 V HN 0.844 nan 8.190 nan 0.000 0.424 327 S N 2.318 117.694 115.700 -0.540 0.000 2.599 327 S HA -0.067 4.398 4.470 -0.008 0.000 0.303 327 S C 1.227 175.709 174.600 -0.197 0.000 1.267 327 S CA 0.308 58.362 58.200 -0.242 0.000 1.055 327 S CB 0.498 63.693 63.200 -0.008 0.000 0.790 327 S HN 0.933 nan 8.310 nan 0.000 0.500 328 E N 1.305 121.447 120.200 -0.097 0.000 2.112 328 E HA -0.058 4.288 4.350 -0.008 0.000 0.190 328 E C 0.528 177.111 176.600 -0.029 0.000 0.979 328 E CA 0.775 57.142 56.400 -0.056 0.000 0.814 328 E CB 0.261 29.966 29.700 0.007 0.000 0.762 328 E HN 0.733 nan 8.360 nan 0.000 0.460 329 S N -1.609 114.089 115.700 -0.003 0.000 2.596 329 S HA 0.184 4.650 4.470 -0.008 0.000 0.270 329 S C 0.290 174.900 174.600 0.016 0.000 1.155 329 S CA -0.712 57.490 58.200 0.004 0.000 0.827 329 S CB 1.404 64.614 63.200 0.015 0.000 1.130 329 S HN 0.185 nan 8.310 nan 0.000 0.467 330 K N 0.318 120.728 120.400 0.016 0.000 2.209 330 K HA -0.060 4.255 4.320 -0.008 0.000 0.204 330 K C 0.925 177.547 176.600 0.037 0.000 1.048 330 K CA 1.739 58.042 56.287 0.028 0.000 0.940 330 K CB -0.353 32.165 32.500 0.030 0.000 0.729 330 K HN 0.569 nan 8.250 nan 0.000 0.451 331 E N 0.811 121.032 120.200 0.035 0.000 2.274 331 E HA -0.082 4.264 4.350 -0.008 0.000 0.194 331 E C 1.654 178.282 176.600 0.046 0.000 0.996 331 E CA 1.661 58.084 56.400 0.038 0.000 0.840 331 E CB 0.176 29.896 29.700 0.033 0.000 0.772 331 E HN 0.661 nan 8.360 nan 0.000 0.491 332 T N -3.230 111.357 114.554 0.055 0.000 3.001 332 T HA 0.376 4.721 4.350 -0.008 0.000 0.251 332 T C 1.915 176.669 174.700 0.090 0.000 1.040 332 T CA 0.234 62.379 62.100 0.075 0.000 0.985 332 T CB 0.317 69.241 68.868 0.094 0.000 1.011 332 T HN 0.086 nan 8.240 nan 0.000 0.509 333 A N 2.813 125.678 122.820 0.075 0.000 1.877 333 A HA -0.059 4.257 4.320 -0.008 0.000 0.216 333 A C 2.714 180.335 177.584 0.061 0.000 1.186 333 A CA 2.330 54.414 52.037 0.079 0.000 0.620 333 A CB -1.257 17.776 19.000 0.055 0.000 0.822 333 A HN 0.727 nan 8.150 nan 0.000 0.443 334 S N -0.297 115.433 115.700 0.049 0.000 2.382 334 S HA -0.009 4.456 4.470 -0.008 0.000 0.228 334 S C 2.063 176.679 174.600 0.026 0.000 1.027 334 S CA 1.544 59.766 58.200 0.036 0.000 0.991 334 S CB -1.214 62.012 63.200 0.042 0.000 0.823 334 S HN 0.726 nan 8.310 nan 0.000 0.469 335 G N 1.875 110.699 108.800 0.039 0.000 2.440 335 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.218 335 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.218 335 G C 1.170 176.088 174.900 0.030 0.000 1.154 335 G CA 1.095 46.217 45.100 0.035 0.000 0.767 335 G HN 0.531 nan 8.290 nan 0.000 0.552 336 D N 0.311 120.748 120.400 0.061 0.000 2.104 336 D HA -0.107 4.528 4.640 -0.008 0.000 0.194 336 D C 2.804 179.099 176.300 -0.009 0.000 0.994 336 D CA 1.033 55.077 54.000 0.073 0.000 0.830 336 D CB -0.641 40.292 40.800 0.222 0.000 0.959 336 D HN 0.210 nan 8.370 nan 0.000 0.452 337 V N 1.672 121.541 119.914 -0.076 0.000 2.295 337 V HA -0.214 3.901 4.120 -0.008 0.000 0.246 337 V C 1.938 177.815 176.094 -0.362 0.000 1.049 337 V CA 1.806 63.924 62.300 -0.303 0.000 1.024 337 V CB -0.425 31.251 31.823 -0.245 0.000 0.648 337 V HN 0.063 nan 8.190 nan 0.000 0.447 338 D N 0.006 120.330 120.400 -0.127 0.000 2.117 338 D HA -0.109 4.526 4.640 -0.008 0.000 0.197 338 D C 2.454 178.751 176.300 -0.006 0.000 0.987 338 D CA 1.622 55.604 54.000 -0.030 0.000 0.829 338 D CB -0.233 40.577 40.800 0.017 0.000 0.961 338 D HN 0.371 nan 8.370 nan 0.000 0.460 339 S N 0.024 115.720 115.700 -0.007 0.000 2.382 339 S HA -0.117 4.348 4.470 -0.008 0.000 0.228 339 S C 1.701 176.335 174.600 0.056 0.000 1.027 339 S CA 0.376 58.582 58.200 0.011 0.000 0.991 339 S CB -0.297 62.892 63.200 -0.019 0.000 0.823 339 S HN 0.247 nan 8.310 nan 0.000 0.469 340 F N 1.222 121.105 119.950 -0.111 0.000 2.075 340 F HA -0.136 4.387 4.527 -0.008 0.000 0.297 340 F C 1.971 177.678 175.800 -0.156 0.000 1.113 340 F CA 1.464 59.418 58.000 -0.077 0.000 1.218 340 F CB -0.403 38.462 39.000 -0.225 0.000 0.984 340 F HN 0.250 nan 8.300 nan 0.000 0.472 341 Y N -0.359 119.986 120.300 0.075 0.000 2.274 341 Y HA -0.257 4.289 4.550 -0.007 0.000 0.290 341 Y C 2.379 178.173 175.900 -0.176 0.000 1.145 341 Y CA 0.833 58.890 58.100 -0.071 0.000 1.203 341 Y CB -0.785 37.669 38.460 -0.009 0.000 0.984 341 Y HN 0.193 nan 8.280 nan 0.000 0.533 342 N N 0.557 119.282 118.700 0.041 0.000 2.018 342 N HA -0.261 4.475 4.740 -0.008 0.000 0.196 342 N C 1.700 177.180 175.510 -0.049 0.000 1.043 342 N CA 2.134 55.187 53.050 0.004 0.000 0.856 342 N CB -0.373 38.132 38.487 0.029 0.000 1.042 342 N HN 0.352 nan 8.380 nan 0.000 0.423 343 F N 0.187 120.044 119.950 -0.155 0.000 2.206 343 F HA 0.248 4.771 4.527 -0.007 0.000 0.298 343 F C 2.040 177.724 175.800 -0.194 0.000 1.090 343 F CA 0.802 58.684 58.000 -0.196 0.000 1.323 343 F CB -0.759 38.076 39.000 -0.275 0.000 1.028 343 F HN -0.020 nan 8.300 nan 0.000 0.492 344 A N 0.761 122.813 122.820 -1.280 0.000 1.902 344 A HA -0.145 4.171 4.320 -0.008 0.000 0.217 344 A C 1.870 179.221 177.584 -0.388 0.000 1.181 344 A CA 1.895 53.340 52.037 -0.988 0.000 0.623 344 A CB -1.042 17.460 19.000 -0.830 0.000 0.818 344 A HN 0.452 nan 8.150 nan 0.000 0.443 345 D N -0.308 119.937 120.400 -0.257 0.000 2.144 345 D HA -0.076 4.560 4.640 -0.008 0.000 0.200 345 D C 1.696 177.927 176.300 -0.115 0.000 0.978 345 D CA 0.891 54.800 54.000 -0.152 0.000 0.833 345 D CB -0.274 40.461 40.800 -0.109 0.000 0.961 345 D HN 0.402 nan 8.370 nan 0.000 0.470 346 I N 0.748 121.257 120.570 -0.101 0.000 2.202 346 I HA -0.209 3.957 4.170 -0.008 0.000 0.242 346 I C 2.447 178.536 176.117 -0.046 0.000 1.091 346 I CA 1.150 62.418 61.300 -0.054 0.000 1.368 346 I CB -0.198 37.791 38.000 -0.019 0.000 1.058 346 I HN -0.034 nan 8.210 nan 0.000 0.410 347 Q N -0.169 119.601 119.800 -0.050 0.000 2.119 347 Q HA -0.166 4.169 4.340 -0.008 0.000 0.201 347 Q C 2.272 178.247 176.000 -0.041 0.000 0.972 347 Q CA 1.479 57.269 55.803 -0.023 0.000 0.847 347 Q CB 0.014 28.763 28.738 0.019 0.000 0.903 347 Q HN 0.448 nan 8.270 nan 0.000 0.433 348 M N -0.340 119.216 119.600 -0.074 0.000 2.349 348 M HA 0.025 4.501 4.480 -0.008 0.000 0.266 348 M C 1.113 177.379 176.300 -0.056 0.000 1.076 348 M CA 0.621 55.883 55.300 -0.063 0.000 1.126 348 M CB 0.023 32.574 32.600 -0.082 0.000 1.392 348 M HN 0.073 nan 8.290 nan 0.000 0.440 349 G N 0.354 109.117 108.800 -0.061 0.000 2.651 349 G HA2 0.334 4.289 3.960 -0.008 0.000 0.260 349 G HA3 0.334 4.289 3.960 -0.008 0.000 0.260 349 G C 0.211 175.087 174.900 -0.041 0.000 1.216 349 G CA -0.748 44.319 45.100 -0.055 0.000 0.913 349 G HN -0.008 nan 8.290 nan 0.000 0.535 350 I N 0.000 120.546 120.570 -0.040 0.000 2.984 350 I HA 0.000 4.165 4.170 -0.008 0.000 0.288 350 I CA 0.000 61.281 61.300 -0.031 0.000 1.566 350 I CB 0.000 37.981 38.000 -0.032 0.000 1.214 350 I HN 0.000 nan 8.210 nan 0.000 0.494