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 3ckl_1_A DATA FIRST_RESID 6 DATA SEQUENCE DILRKDLKLV HGYPMTCAFA SNWEKIEQFH SRPDDIVIAT YPKSGTTWVS DATA SEQUENCE EIIDMILNDG DIEKCKRGFI TEKVPMLEMT LXGXRTSGIE QLEKNPSPRI DATA SEQUENCE VKTHLPTDLL PKSFWENNCK MIYLARNAKD VSVSYYHFDL MNNLQPFPGT DATA SEQUENCE WEEYLEKFLT GKVAYGSWFT HVKNWWKKKE EHPILFLYYE DMKENPKEEI DATA SEQUENCE KKIIRFLEKN LNDEILDRII HHTSFEVMKD NPLVNYTHLP TTVMDHSKSP DATA SEQUENCE FMRKGTAGDW KNYFTVAQNE KFDAIYETEM SKTALQFRTE I 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.291 176.300 -0.015 0.000 2.045 6 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 6 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 7 I N 0.465 121.022 120.570 -0.023 0.000 3.708 7 I HA 0.364 4.539 4.170 0.008 0.000 0.302 7 I C 0.111 176.181 176.117 -0.078 0.000 1.255 7 I CA -0.140 61.137 61.300 -0.039 0.000 1.362 7 I CB 0.062 38.049 38.000 -0.023 0.000 1.100 7 I HN -0.060 nan 8.210 nan 0.000 0.434 8 L N 3.237 124.412 121.223 -0.080 0.000 2.453 8 L HA 0.253 4.598 4.340 0.008 0.000 0.272 8 L C 0.620 177.391 176.870 -0.165 0.000 1.182 8 L CA -0.304 54.460 54.840 -0.126 0.000 0.858 8 L CB 0.153 42.150 42.059 -0.104 0.000 1.120 8 L HN 0.314 nan 8.230 nan 0.000 0.474 9 R N 0.356 120.695 120.500 -0.269 0.000 3.741 9 R HA -0.142 4.202 4.340 0.008 0.000 0.292 9 R C -0.432 175.742 176.300 -0.210 0.000 1.176 9 R CA 0.639 56.503 56.100 -0.393 0.000 0.794 9 R CB -1.699 28.247 30.300 -0.590 0.000 1.213 9 R HN 0.544 nan 8.270 nan 0.000 0.494 10 K N 1.367 121.678 120.400 -0.150 0.000 2.118 10 K HA 0.202 4.527 4.320 0.008 0.000 0.264 10 K C 0.353 176.904 176.600 -0.082 0.000 1.000 10 K CA -0.684 55.551 56.287 -0.087 0.000 0.929 10 K CB 0.722 33.180 32.500 -0.071 0.000 1.021 10 K HN -0.073 nan 8.250 nan 0.000 0.463 11 D N 1.385 121.758 120.400 -0.045 0.000 2.419 11 D HA 0.008 4.653 4.640 0.008 0.000 0.236 11 D C 0.522 176.794 176.300 -0.047 0.000 1.165 11 D CA 0.133 54.112 54.000 -0.034 0.000 0.882 11 D CB 0.484 41.274 40.800 -0.016 0.000 1.201 11 D HN 0.206 nan 8.370 nan 0.000 0.443 12 L N 1.592 122.790 121.223 -0.042 0.000 2.467 12 L HA 0.104 4.449 4.340 0.008 0.000 0.270 12 L C 1.047 177.890 176.870 -0.045 0.000 1.205 12 L CA 0.370 55.181 54.840 -0.048 0.000 0.828 12 L CB 0.240 42.281 42.059 -0.030 0.000 1.101 12 L HN 0.100 nan 8.230 nan 0.000 0.479 13 K N 2.503 122.870 120.400 -0.055 0.000 2.259 13 K HA 0.562 4.887 4.320 0.008 0.000 0.249 13 K C -1.005 175.549 176.600 -0.077 0.000 0.942 13 K CA -0.848 55.405 56.287 -0.056 0.000 0.816 13 K CB 2.109 34.579 32.500 -0.049 0.000 1.155 13 K HN 0.382 nan 8.250 nan 0.000 0.428 14 L N 2.141 123.316 121.223 -0.081 0.000 2.380 14 L HA 0.294 4.639 4.340 0.008 0.000 0.273 14 L C -0.478 176.286 176.870 -0.177 0.000 1.138 14 L CA -0.644 54.136 54.840 -0.100 0.000 0.832 14 L CB 0.909 42.919 42.059 -0.083 0.000 1.124 14 L HN 0.255 nan 8.230 nan 0.000 0.454 15 V N 2.872 122.652 119.914 -0.224 0.000 2.447 15 V HA 0.240 4.365 4.120 0.008 0.000 0.292 15 V C -0.141 175.808 176.094 -0.242 0.000 1.021 15 V CA -0.638 61.396 62.300 -0.444 0.000 0.850 15 V CB 1.021 32.342 31.823 -0.837 0.000 1.005 15 V HN 0.806 nan 8.190 nan 0.000 0.426 16 H N 3.731 122.725 119.070 -0.128 0.000 2.557 16 H HA -0.240 4.321 4.556 0.008 0.000 0.319 16 H C 1.521 176.865 175.328 0.025 0.000 1.102 16 H CA 1.380 57.419 56.048 -0.015 0.000 1.126 16 H CB -0.966 28.819 29.762 0.038 0.000 1.498 16 H HN 1.422 nan 8.280 nan 0.000 0.411 17 G N -1.429 107.376 108.800 0.008 0.000 2.199 17 G HA2 -0.321 3.644 3.960 0.008 0.000 0.254 17 G HA3 -0.321 3.644 3.960 0.008 0.000 0.254 17 G C -0.143 174.626 174.900 -0.218 0.000 0.982 17 G CA 0.339 45.368 45.100 -0.118 0.000 0.632 17 G HN 0.503 nan 8.290 nan 0.000 0.529 18 Y N 1.237 121.520 120.300 -0.028 0.000 2.341 18 Y HA 0.543 5.098 4.550 0.007 0.000 0.337 18 Y C -2.033 173.829 175.900 -0.063 0.000 1.014 18 Y CA -2.381 55.715 58.100 -0.007 0.000 1.111 18 Y CB 1.820 40.300 38.460 0.034 0.000 1.194 18 Y HN -0.055 nan 8.280 nan 0.000 0.462 19 P HA 0.108 nan 4.420 nan 0.000 0.268 19 P C -0.746 176.545 177.300 -0.016 0.000 1.205 19 P CA -0.105 63.014 63.100 0.032 0.000 0.771 19 P CB 0.609 32.341 31.700 0.054 0.000 0.858 20 M N 1.779 121.328 119.600 -0.085 0.000 2.433 20 M HA 0.315 4.799 4.480 0.008 0.000 0.290 20 M C -0.907 175.317 176.300 -0.125 0.000 1.173 20 M CA -0.221 54.981 55.300 -0.164 0.000 0.905 20 M CB 1.275 33.758 32.600 -0.195 0.000 1.692 20 M HN 0.080 nan 8.290 nan 0.000 0.462 21 T N 3.262 117.718 114.554 -0.164 0.000 2.819 21 T HA -0.074 4.281 4.350 0.008 0.000 0.282 21 T C 1.419 175.996 174.700 -0.204 0.000 1.013 21 T CA 0.595 62.548 62.100 -0.245 0.000 1.159 21 T CB -0.091 68.465 68.868 -0.520 0.000 1.007 21 T HN 0.947 nan 8.240 nan 0.000 0.514 22 C N 3.840 123.040 119.300 -0.166 0.000 2.376 22 C HA -0.205 4.259 4.460 0.008 0.000 0.275 22 C C 2.927 177.888 174.990 -0.049 0.000 1.200 22 C CA 1.496 60.460 59.018 -0.090 0.000 1.756 22 C CB -1.447 26.241 27.740 -0.086 0.000 2.050 22 C HN 1.034 nan 8.230 nan 0.000 0.460 23 A N -0.570 122.184 122.820 -0.111 0.000 1.948 23 A HA -0.105 4.219 4.320 0.008 0.000 0.220 23 A C 1.831 179.577 177.584 0.270 0.000 1.177 23 A CA 2.014 54.064 52.037 0.022 0.000 0.636 23 A CB -0.794 18.194 19.000 -0.020 0.000 0.815 23 A HN 0.657 nan 8.150 nan 0.000 0.449 24 F N -0.778 119.244 119.950 0.120 0.000 2.664 24 F HA 0.290 4.822 4.527 0.008 0.000 0.296 24 F C 2.431 178.417 175.800 0.310 0.000 1.125 24 F CA -0.325 57.796 58.000 0.203 0.000 1.444 24 F CB -0.971 38.175 39.000 0.242 0.000 1.114 24 F HN 0.249 nan 8.300 nan 0.000 0.576 25 A N -0.798 122.230 122.820 0.347 0.000 2.235 25 A HA 0.092 4.417 4.320 0.008 0.000 0.208 25 A C 1.319 179.068 177.584 0.275 0.000 1.172 25 A CA 0.365 52.553 52.037 0.252 0.000 0.786 25 A CB -0.556 18.470 19.000 0.044 0.000 0.804 25 A HN 0.144 nan 8.150 nan 0.000 0.479 26 S N 0.861 116.719 115.700 0.264 0.000 2.616 26 S HA 0.366 4.840 4.470 0.008 0.000 0.277 26 S C 0.261 174.992 174.600 0.219 0.000 1.234 26 S CA -0.637 57.683 58.200 0.200 0.000 1.028 26 S CB 0.459 63.739 63.200 0.133 0.000 0.988 26 S HN 0.535 nan 8.310 nan 0.000 0.522 27 N N 1.176 119.980 118.700 0.175 0.000 2.725 27 N HA -0.169 4.576 4.740 0.008 0.000 0.251 27 N C 0.077 175.688 175.510 0.169 0.000 1.031 27 N CA 0.411 53.547 53.050 0.142 0.000 0.720 27 N CB -0.766 37.775 38.487 0.090 0.000 0.930 27 N HN 0.835 nan 8.380 nan 0.000 0.543 28 W N 0.727 122.064 121.300 0.062 0.000 2.465 28 W HA -0.107 4.558 4.660 0.008 0.000 0.268 28 W C 1.232 177.811 176.519 0.100 0.000 1.242 28 W CA 1.233 58.627 57.345 0.082 0.000 1.248 28 W CB 0.230 29.736 29.460 0.076 0.000 1.118 28 W HN 0.271 nan 8.180 nan 0.000 0.587 29 E N 0.511 120.812 120.200 0.169 0.000 2.219 29 E HA -0.231 4.123 4.350 0.008 0.000 0.198 29 E C 1.907 178.497 176.600 -0.016 0.000 0.998 29 E CA 1.538 57.995 56.400 0.096 0.000 0.818 29 E CB -0.330 29.435 29.700 0.108 0.000 0.741 29 E HN 0.199 nan 8.360 nan 0.000 0.477 30 K N 0.135 120.502 120.400 -0.056 0.000 2.057 30 K HA -0.092 4.232 4.320 0.008 0.000 0.207 30 K C 2.056 178.575 176.600 -0.137 0.000 1.049 30 K CA 1.195 57.439 56.287 -0.071 0.000 0.931 30 K CB -0.146 32.321 32.500 -0.056 0.000 0.714 30 K HN 0.150 nan 8.250 nan 0.000 0.440 31 I N 1.175 121.542 120.570 -0.339 0.000 2.179 31 I HA -0.268 3.907 4.170 0.008 0.000 0.242 31 I C 2.032 178.013 176.117 -0.226 0.000 1.088 31 I CA 1.402 62.440 61.300 -0.437 0.000 1.357 31 I CB -0.349 37.031 38.000 -1.032 0.000 1.051 31 I HN 0.205 nan 8.210 nan 0.000 0.409 32 E N 0.590 120.673 120.200 -0.195 0.000 2.118 32 E HA -0.271 4.084 4.350 0.008 0.000 0.195 32 E C 1.884 178.468 176.600 -0.027 0.000 0.992 32 E CA 1.105 57.504 56.400 -0.001 0.000 0.804 32 E CB -0.139 29.633 29.700 0.120 0.000 0.741 32 E HN 0.598 nan 8.360 nan 0.000 0.458 33 Q N -0.140 119.615 119.800 -0.074 0.000 2.360 33 Q HA 0.049 4.394 4.340 0.008 0.000 0.202 33 Q C -0.067 175.715 176.000 -0.363 0.000 0.915 33 Q CA -0.444 55.250 55.803 -0.182 0.000 0.943 33 Q CB 0.099 28.760 28.738 -0.128 0.000 1.064 33 Q HN 0.147 nan 8.270 nan 0.000 0.511 34 F N 1.839 121.586 119.950 -0.338 0.000 2.635 34 F HA -0.133 4.398 4.527 0.008 0.000 0.379 34 F C -0.074 175.420 175.800 -0.511 0.000 1.094 34 F CA 0.376 58.169 58.000 -0.344 0.000 1.300 34 F CB 0.416 39.295 39.000 -0.202 0.000 1.035 34 F HN 0.076 nan 8.300 nan 0.000 0.581 35 H N 3.910 122.309 119.070 -1.118 0.000 2.641 35 H HA 0.313 4.874 4.556 0.008 0.000 0.295 35 H C 0.261 174.844 175.328 -1.242 0.000 1.070 35 H CA -0.312 55.197 56.048 -0.898 0.000 1.257 35 H CB 0.605 30.038 29.762 -0.547 0.000 1.393 35 H HN 0.635 nan 8.280 nan 0.000 0.464 36 S N 3.818 119.036 115.700 -0.804 0.000 2.634 36 S HA 0.457 4.931 4.470 0.008 0.000 0.261 36 S C 0.233 174.660 174.600 -0.288 0.000 1.271 36 S CA -0.900 56.948 58.200 -0.586 0.000 0.985 36 S CB 1.327 63.978 63.200 -0.914 0.000 0.968 36 S HN 0.636 nan 8.310 nan 0.000 0.568 37 R N 0.177 120.605 120.500 -0.120 0.000 2.740 37 R HA 0.408 4.753 4.340 0.008 0.000 0.282 37 R C -2.274 174.022 176.300 -0.007 0.000 0.969 37 R CA -2.255 53.809 56.100 -0.061 0.000 0.918 37 R CB 1.163 31.446 30.300 -0.029 0.000 1.175 37 R HN 0.350 nan 8.270 nan 0.000 0.464 38 P HA -0.213 nan 4.420 nan 0.000 0.216 38 P C 0.287 177.607 177.300 0.033 0.000 1.150 38 P CA 1.402 64.513 63.100 0.019 0.000 0.843 38 P CB 0.167 31.870 31.700 0.006 0.000 0.787 39 D N -2.417 117.998 120.400 0.025 0.000 2.328 39 D HA -0.013 4.632 4.640 0.008 0.000 0.226 39 D C -0.112 176.217 176.300 0.048 0.000 1.066 39 D CA 0.024 54.038 54.000 0.023 0.000 0.861 39 D CB -0.931 39.873 40.800 0.006 0.000 0.912 39 D HN 0.059 nan 8.370 nan 0.000 0.521 40 D N 0.843 121.297 120.400 0.090 0.000 2.488 40 D HA 0.129 4.773 4.640 0.008 0.000 0.238 40 D C 0.234 176.606 176.300 0.120 0.000 1.138 40 D CA 0.214 54.301 54.000 0.144 0.000 0.873 40 D CB 1.059 42.033 40.800 0.290 0.000 1.183 40 D HN 0.226 nan 8.370 nan 0.000 0.458 41 I N 2.375 122.994 120.570 0.082 0.000 2.355 41 I HA 0.120 4.294 4.170 0.008 0.000 0.288 41 I C -0.230 175.885 176.117 -0.004 0.000 0.999 41 I CA -0.843 60.488 61.300 0.050 0.000 1.163 41 I CB 1.590 39.615 38.000 0.042 0.000 1.316 41 I HN -0.052 nan 8.210 nan 0.000 0.454 42 V N 7.616 127.495 119.914 -0.059 0.000 2.498 42 V HA 0.300 4.425 4.120 0.008 0.000 0.279 42 V C 0.210 176.203 176.094 -0.168 0.000 1.048 42 V CA -0.256 61.924 62.300 -0.200 0.000 0.967 42 V CB 1.166 32.769 31.823 -0.368 0.000 0.988 42 V HN 0.454 nan 8.190 nan 0.000 0.473 43 I N 4.591 125.043 120.570 -0.197 0.000 2.328 43 I HA 0.656 4.830 4.170 0.008 0.000 0.287 43 I C 0.325 176.268 176.117 -0.290 0.000 1.012 43 I CA -0.104 61.068 61.300 -0.213 0.000 1.195 43 I CB 1.356 39.259 38.000 -0.161 0.000 1.350 43 I HN 0.676 nan 8.210 nan 0.000 0.464 44 A N 4.695 127.288 122.820 -0.379 0.000 2.342 44 A HA 0.938 5.262 4.320 0.008 0.000 0.323 44 A C -0.188 177.068 177.584 -0.547 0.000 1.125 44 A CA -0.424 51.353 52.037 -0.433 0.000 0.785 44 A CB 1.251 19.851 19.000 -0.666 0.000 1.221 44 A HN 0.678 nan 8.150 nan 0.000 0.463 45 T N -1.017 113.338 114.554 -0.332 0.000 2.889 45 T HA 0.510 4.864 4.350 0.008 0.000 0.315 45 T C -0.769 173.846 174.700 -0.143 0.000 1.291 45 T CA -0.537 61.334 62.100 -0.382 0.000 1.028 45 T CB 0.609 69.342 68.868 -0.225 0.000 1.235 45 T HN 0.694 nan 8.240 nan 0.000 0.491 46 Y N 2.902 122.930 120.300 -0.454 0.000 2.578 46 Y HA 0.352 4.907 4.550 0.009 0.000 0.339 46 Y C -2.279 173.268 175.900 -0.588 0.000 1.231 46 Y CA -1.058 56.619 58.100 -0.704 0.000 1.461 46 Y CB 0.388 38.563 38.460 -0.474 0.000 1.323 46 Y HN 0.481 nan 8.280 nan 0.000 0.590 47 P HA -0.130 nan 4.420 nan 0.000 0.263 47 P C -0.866 175.924 177.300 -0.851 0.000 1.168 47 P CA 0.920 63.115 63.100 -1.507 0.000 0.759 47 P CB 0.295 30.890 31.700 -1.840 0.000 0.782 48 K N 0.019 120.004 120.400 -0.693 0.000 3.251 48 K HA -0.118 4.207 4.320 0.008 0.000 0.282 48 K C 0.315 176.758 176.600 -0.262 0.000 1.201 48 K CA 0.716 56.721 56.287 -0.469 0.000 0.827 48 K CB -2.915 29.310 32.500 -0.459 0.000 1.286 48 K HN 0.415 nan 8.250 nan 0.000 0.503 49 S N -0.824 114.782 115.700 -0.156 0.000 2.540 49 S HA 0.338 4.813 4.470 0.008 0.000 0.218 49 S C 1.144 175.832 174.600 0.147 0.000 0.977 49 S CA 0.365 58.541 58.200 -0.040 0.000 0.918 49 S CB 1.103 64.302 63.200 -0.001 0.000 0.806 49 S HN 0.779 nan 8.310 nan 0.000 0.496 50 G N 1.354 110.273 108.800 0.197 0.000 2.157 50 G HA2 -0.193 3.772 3.960 0.008 0.000 0.118 50 G HA3 -0.193 3.772 3.960 0.008 0.000 0.118 50 G C 0.561 175.644 174.900 0.304 0.000 1.032 50 G CA 0.174 45.553 45.100 0.465 0.000 0.697 50 G HN 0.358 nan 8.290 nan 0.000 0.495 51 T N 0.541 115.205 114.554 0.183 0.000 2.652 51 T HA -0.151 4.204 4.350 0.008 0.000 0.267 51 T C 2.543 177.354 174.700 0.185 0.000 1.039 51 T CA 2.371 64.541 62.100 0.117 0.000 1.153 51 T CB -0.481 68.444 68.868 0.095 0.000 0.863 51 T HN 0.412 nan 8.240 nan 0.000 0.428 52 T N 0.668 115.403 114.554 0.302 0.000 2.746 52 T HA -0.127 4.228 4.350 0.008 0.000 0.267 52 T C 1.476 176.386 174.700 0.349 0.000 1.039 52 T CA 1.128 63.434 62.100 0.342 0.000 1.142 52 T CB -0.447 68.721 68.868 0.500 0.000 0.866 52 T HN 0.447 nan 8.240 nan 0.000 0.444 53 W N 1.965 123.363 121.300 0.164 0.000 2.315 53 W HA -0.157 4.507 4.660 0.007 0.000 0.323 53 W C 2.126 178.681 176.519 0.059 0.000 1.233 53 W CA 0.465 57.877 57.345 0.110 0.000 1.267 53 W CB -1.053 28.480 29.460 0.121 0.000 1.160 53 W HN 0.047 nan 8.180 nan 0.000 0.474 54 V N 0.390 120.371 119.914 0.112 0.000 2.719 54 V HA -0.212 3.913 4.120 0.008 0.000 0.252 54 V C 2.453 178.541 176.094 -0.010 0.000 1.065 54 V CA 1.829 64.073 62.300 -0.094 0.000 1.086 54 V CB -0.884 30.836 31.823 -0.172 0.000 0.700 54 V HN 0.101 nan 8.190 nan 0.000 0.467 55 S N 0.095 115.826 115.700 0.051 0.000 2.359 55 S HA -0.266 4.209 4.470 0.008 0.000 0.224 55 S C 2.038 176.672 174.600 0.056 0.000 1.035 55 S CA 2.013 60.239 58.200 0.044 0.000 1.018 55 S CB -0.202 63.038 63.200 0.066 0.000 0.876 55 S HN 0.682 nan 8.310 nan 0.000 0.448 56 E N 1.202 121.462 120.200 0.100 0.000 2.107 56 E HA 0.034 4.388 4.350 0.008 0.000 0.191 56 E C 1.802 178.471 176.600 0.115 0.000 0.982 56 E CA 0.710 57.177 56.400 0.112 0.000 0.809 56 E CB -0.356 29.422 29.700 0.130 0.000 0.756 56 E HN 0.516 nan 8.360 nan 0.000 0.459 57 I N 0.355 120.978 120.570 0.088 0.000 2.118 57 I HA -0.308 3.866 4.170 0.008 0.000 0.241 57 I C 2.223 178.355 176.117 0.025 0.000 1.070 57 I CA 1.323 62.647 61.300 0.040 0.000 1.327 57 I CB -0.315 37.647 38.000 -0.064 0.000 1.034 57 I HN 0.175 nan 8.210 nan 0.000 0.405 58 I N 0.295 120.872 120.570 0.011 0.000 2.315 58 I HA -0.270 3.904 4.170 0.008 0.000 0.248 58 I C 2.156 178.283 176.117 0.017 0.000 1.117 58 I CA 1.343 62.650 61.300 0.011 0.000 1.404 58 I CB -0.406 37.598 38.000 0.006 0.000 1.071 58 I HN 0.249 nan 8.210 nan 0.000 0.419 59 D N 0.699 121.113 120.400 0.023 0.000 2.144 59 D HA -0.193 4.452 4.640 0.008 0.000 0.199 59 D C 2.281 178.587 176.300 0.010 0.000 0.984 59 D CA 1.325 55.335 54.000 0.017 0.000 0.834 59 D CB 0.134 40.947 40.800 0.022 0.000 0.955 59 D HN 0.034 nan 8.370 nan 0.000 0.465 60 M N -0.117 119.497 119.600 0.023 0.000 2.132 60 M HA -0.079 4.406 4.480 0.008 0.000 0.263 60 M C 2.302 178.601 176.300 -0.002 0.000 1.065 60 M CA 0.897 56.198 55.300 0.001 0.000 1.122 60 M CB -0.660 31.957 32.600 0.029 0.000 1.365 60 M HN 0.196 nan 8.290 nan 0.000 0.411 61 I N 0.347 120.923 120.570 0.010 0.000 2.099 61 I HA -0.345 3.830 4.170 0.008 0.000 0.239 61 I C 2.260 178.379 176.117 0.002 0.000 1.066 61 I CA 1.251 62.556 61.300 0.009 0.000 1.324 61 I CB -0.490 37.520 38.000 0.016 0.000 1.037 61 I HN 0.222 nan 8.210 nan 0.000 0.401 62 L N 0.379 121.604 121.223 0.003 0.000 2.261 62 L HA -0.208 4.136 4.340 0.008 0.000 0.216 62 L C 1.156 178.021 176.870 -0.008 0.000 1.114 62 L CA 1.079 55.918 54.840 -0.002 0.000 0.777 62 L CB -0.681 41.379 42.059 0.001 0.000 0.910 62 L HN 0.387 nan 8.230 nan 0.000 0.440 63 N N -0.139 118.553 118.700 -0.013 0.000 2.320 63 N HA 0.003 4.748 4.740 0.008 0.000 0.237 63 N C -0.399 175.097 175.510 -0.025 0.000 1.129 63 N CA 0.107 53.144 53.050 -0.022 0.000 0.854 63 N CB 0.288 38.757 38.487 -0.031 0.000 1.083 63 N HN 0.166 nan 8.380 nan 0.000 0.504 64 D N 0.344 120.734 120.400 -0.017 0.000 2.751 64 D HA -0.196 4.448 4.640 0.008 0.000 0.233 64 D C 1.000 177.287 176.300 -0.022 0.000 1.149 64 D CA 1.209 55.199 54.000 -0.015 0.000 0.682 64 D CB -1.339 39.452 40.800 -0.014 0.000 1.068 64 D HN 0.557 nan 8.370 nan 0.000 0.429 65 G N 0.458 109.241 108.800 -0.029 0.000 2.155 65 G HA2 -0.331 3.633 3.960 0.008 0.000 0.257 65 G HA3 -0.331 3.633 3.960 0.008 0.000 0.257 65 G C -0.063 174.794 174.900 -0.072 0.000 0.983 65 G CA 0.339 45.413 45.100 -0.043 0.000 0.676 65 G HN 0.544 nan 8.290 nan 0.000 0.528 66 D N 0.252 120.610 120.400 -0.070 0.000 2.344 66 D HA 0.338 4.982 4.640 0.008 0.000 0.253 66 D C 1.786 178.014 176.300 -0.121 0.000 1.255 66 D CA -0.444 53.510 54.000 -0.077 0.000 0.894 66 D CB 0.108 40.875 40.800 -0.054 0.000 1.067 66 D HN 0.261 nan 8.370 nan 0.000 0.492 67 I N 2.836 123.315 120.570 -0.152 0.000 2.315 67 I HA -0.219 3.955 4.170 0.008 0.000 0.248 67 I C 2.096 178.127 176.117 -0.142 0.000 1.117 67 I CA 0.658 61.820 61.300 -0.230 0.000 1.404 67 I CB 0.041 37.907 38.000 -0.224 0.000 1.071 67 I HN 0.401 nan 8.210 nan 0.000 0.419 68 E N 1.548 121.693 120.200 -0.093 0.000 2.077 68 E HA -0.255 4.100 4.350 0.008 0.000 0.193 68 E C 2.019 178.578 176.600 -0.069 0.000 0.989 68 E CA 1.554 57.912 56.400 -0.069 0.000 0.800 68 E CB 0.023 29.692 29.700 -0.051 0.000 0.746 68 E HN 0.150 nan 8.360 nan 0.000 0.452 69 K N -0.667 119.692 120.400 -0.067 0.000 2.063 69 K HA -0.104 4.221 4.320 0.008 0.000 0.208 69 K C 2.040 178.602 176.600 -0.064 0.000 1.048 69 K CA 1.554 57.807 56.287 -0.058 0.000 0.928 69 K CB -0.354 32.116 32.500 -0.050 0.000 0.713 69 K HN 0.236 nan 8.250 nan 0.000 0.442 70 C N 0.773 120.025 119.300 -0.081 0.000 2.449 70 C HA 0.003 4.468 4.460 0.008 0.000 0.283 70 C C 1.487 176.435 174.990 -0.070 0.000 1.453 70 C CA 0.439 59.417 59.018 -0.066 0.000 1.779 70 C CB -0.663 27.028 27.740 -0.081 0.000 1.779 70 C HN 0.360 nan 8.230 nan 0.000 0.546 71 K N 0.897 121.244 120.400 -0.088 0.000 2.437 71 K HA 0.018 4.343 4.320 0.008 0.000 0.198 71 K C 1.922 178.441 176.600 -0.136 0.000 1.024 71 K CA -0.059 56.155 56.287 -0.121 0.000 1.148 71 K CB -0.029 32.409 32.500 -0.103 0.000 0.860 71 K HN 0.628 nan 8.250 nan 0.000 0.515 72 R N 0.036 120.476 120.500 -0.100 0.000 2.237 72 R HA 0.019 4.363 4.340 0.008 0.000 0.219 72 R C 0.576 176.829 176.300 -0.079 0.000 1.080 72 R CA 0.785 56.840 56.100 -0.075 0.000 0.995 72 R CB 0.096 30.368 30.300 -0.047 0.000 0.875 72 R HN 0.052 nan 8.270 nan 0.000 0.462 73 G N -0.200 108.523 108.800 -0.129 0.000 2.547 73 G HA2 0.407 4.372 3.960 0.008 0.000 0.291 73 G HA3 0.407 4.372 3.960 0.008 0.000 0.291 73 G C -1.352 173.404 174.900 -0.239 0.000 1.471 73 G CA -1.062 43.978 45.100 -0.101 0.000 0.798 73 G HN 0.037 nan 8.290 nan 0.000 0.504 74 F N 0.137 119.969 119.950 -0.197 0.000 2.496 74 F HA 0.235 4.767 4.527 0.008 0.000 0.344 74 F C 1.947 177.551 175.800 -0.327 0.000 1.155 74 F CA -0.148 57.620 58.000 -0.386 0.000 1.302 74 F CB 0.911 39.519 39.000 -0.654 0.000 1.159 74 F HN 0.356 nan 8.300 nan 0.000 0.595 75 I N 1.489 121.910 120.570 -0.250 0.000 2.335 75 I HA -0.277 3.898 4.170 0.008 0.000 0.251 75 I C 2.411 178.487 176.117 -0.068 0.000 1.129 75 I CA 2.163 63.364 61.300 -0.164 0.000 1.402 75 I CB -0.680 37.196 38.000 -0.207 0.000 1.069 75 I HN 0.795 nan 8.210 nan 0.000 0.424 76 T N -3.009 111.526 114.554 -0.031 0.000 2.951 76 T HA -0.067 4.287 4.350 0.008 0.000 0.268 76 T C 1.659 176.397 174.700 0.064 0.000 1.073 76 T CA 1.270 63.420 62.100 0.084 0.000 1.134 76 T CB -0.291 68.706 68.868 0.215 0.000 0.884 76 T HN 0.311 nan 8.240 nan 0.000 0.479 77 E N 1.287 121.520 120.200 0.055 0.000 2.140 77 E HA 0.144 4.498 4.350 0.008 0.000 0.191 77 E C 2.329 178.942 176.600 0.022 0.000 0.973 77 E CA 0.722 57.148 56.400 0.044 0.000 0.829 77 E CB -0.045 29.691 29.700 0.061 0.000 0.781 77 E HN 0.533 nan 8.360 nan 0.000 0.466 78 K N -0.043 120.359 120.400 0.003 0.000 2.062 78 K HA 0.052 4.377 4.320 0.008 0.000 0.205 78 K C 0.052 176.654 176.600 0.003 0.000 1.051 78 K CA 0.931 57.216 56.287 -0.004 0.000 0.941 78 K CB 0.423 32.910 32.500 -0.022 0.000 0.719 78 K HN -0.068 nan 8.250 nan 0.000 0.440 79 V N 3.331 123.247 119.914 0.003 0.000 2.383 79 V HA 0.191 4.315 4.120 0.008 0.000 0.261 79 V C -2.634 173.460 176.094 0.002 0.000 0.987 79 V CA -1.790 60.511 62.300 0.002 0.000 0.853 79 V CB 0.800 32.626 31.823 0.004 0.000 1.095 79 V HN 0.026 nan 8.190 nan 0.000 0.461 80 P HA 0.164 nan 4.420 nan 0.000 0.269 80 P C -0.168 177.093 177.300 -0.066 0.000 1.215 80 P CA -0.235 62.852 63.100 -0.020 0.000 0.780 80 P CB 0.613 32.294 31.700 -0.032 0.000 0.898 81 M N 4.187 123.745 119.600 -0.071 0.000 2.105 81 M HA 0.088 4.573 4.480 0.008 0.000 0.350 81 M C 0.949 177.123 176.300 -0.210 0.000 1.308 81 M CA -0.573 54.643 55.300 -0.140 0.000 1.108 81 M CB 0.294 32.832 32.600 -0.104 0.000 1.622 81 M HN 0.216 nan 8.290 nan 0.000 0.468 82 L N 4.971 126.043 121.223 -0.251 0.000 2.021 82 L HA -0.215 4.130 4.340 0.008 0.000 0.215 82 L C 2.167 178.839 176.870 -0.330 0.000 1.074 82 L CA 2.352 56.991 54.840 -0.335 0.000 0.760 82 L CB -0.476 41.382 42.059 -0.336 0.000 0.889 82 L HN 0.851 nan 8.230 nan 0.000 0.433 83 E N -0.803 119.235 120.200 -0.270 0.000 2.489 83 E HA -0.082 4.273 4.350 0.008 0.000 0.193 83 E C 0.934 177.215 176.600 -0.532 0.000 1.057 83 E CA -0.187 56.036 56.400 -0.294 0.000 0.866 83 E CB -0.441 29.266 29.700 0.011 0.000 0.916 83 E HN 0.439 nan 8.360 nan 0.000 0.500 84 M N 2.520 121.735 119.600 -0.641 0.000 2.219 84 M HA 0.126 4.611 4.480 0.008 0.000 0.353 84 M C -1.002 175.045 176.300 -0.421 0.000 1.304 84 M CA 0.776 55.518 55.300 -0.929 0.000 1.115 84 M CB 0.385 32.697 32.600 -0.479 0.000 1.664 84 M HN -0.103 nan 8.290 nan 0.000 0.459 85 T N 5.771 120.192 114.554 -0.222 0.000 2.933 85 T HA 0.768 5.123 4.350 0.008 0.000 0.305 85 T C -0.831 174.006 174.700 0.229 0.000 1.092 85 T CA -0.662 61.471 62.100 0.054 0.000 1.008 85 T CB 2.081 71.007 68.868 0.096 0.000 1.102 85 T HN 0.617 nan 8.240 nan 0.000 0.469 91 T N 2.563 117.130 114.554 0.022 0.000 2.946 91 T HA 0.335 4.689 4.350 0.008 0.000 0.311 91 T C 1.203 175.912 174.700 0.015 0.000 1.063 91 T CA 1.045 63.157 62.100 0.020 0.000 1.139 91 T CB 0.402 69.283 68.868 0.021 0.000 0.994 91 T HN 1.383 nan 8.240 nan 0.000 0.547 92 S N 2.479 118.183 115.700 0.006 0.000 2.589 92 S HA 0.261 4.736 4.470 0.008 0.000 0.265 92 S C 1.851 176.426 174.600 -0.042 0.000 1.342 92 S CA -0.339 57.848 58.200 -0.022 0.000 1.005 92 S CB 0.732 63.916 63.200 -0.028 0.000 0.909 92 S HN 0.817 nan 8.310 nan 0.000 0.555 93 G N 0.644 109.386 108.800 -0.096 0.000 2.440 93 G HA2 -0.123 3.842 3.960 0.008 0.000 0.218 93 G HA3 -0.123 3.842 3.960 0.008 0.000 0.218 93 G C 1.242 176.076 174.900 -0.110 0.000 1.154 93 G CA 0.883 45.914 45.100 -0.116 0.000 0.767 93 G HN 0.734 nan 8.290 nan 0.000 0.552 94 I N 0.354 120.851 120.570 -0.122 0.000 2.252 94 I HA -0.119 4.056 4.170 0.008 0.000 0.245 94 I C 2.771 178.930 176.117 0.070 0.000 1.102 94 I CA 1.136 62.406 61.300 -0.049 0.000 1.385 94 I CB -0.219 37.768 38.000 -0.022 0.000 1.064 94 I HN 0.254 nan 8.210 nan 0.000 0.414 95 E N 0.150 120.371 120.200 0.036 0.000 2.110 95 E HA -0.309 4.046 4.350 0.008 0.000 0.193 95 E C 2.073 178.703 176.600 0.050 0.000 0.988 95 E CA 1.178 57.607 56.400 0.049 0.000 0.804 95 E CB -0.065 29.654 29.700 0.031 0.000 0.745 95 E HN 0.325 nan 8.360 nan 0.000 0.458 96 Q N 0.932 120.752 119.800 0.034 0.000 2.079 96 Q HA -0.095 4.250 4.340 0.008 0.000 0.200 96 Q C 2.009 178.042 176.000 0.055 0.000 0.974 96 Q CA 1.218 57.042 55.803 0.036 0.000 0.840 96 Q CB -0.202 28.550 28.738 0.023 0.000 0.898 96 Q HN 0.274 nan 8.270 nan 0.000 0.430 97 L N 0.641 121.904 121.223 0.067 0.000 2.042 97 L HA -0.199 4.146 4.340 0.008 0.000 0.210 97 L C 2.197 179.165 176.870 0.164 0.000 1.076 97 L CA 1.427 56.344 54.840 0.128 0.000 0.749 97 L CB -0.504 41.655 42.059 0.168 0.000 0.893 97 L HN 0.271 nan 8.230 nan 0.000 0.432 98 E N 0.252 120.551 120.200 0.164 0.000 2.333 98 E HA -0.210 4.144 4.350 0.008 0.000 0.198 98 E C 1.828 178.465 176.600 0.061 0.000 1.007 98 E CA 1.031 57.496 56.400 0.108 0.000 0.845 98 E CB -0.069 29.687 29.700 0.093 0.000 0.766 98 E HN 0.518 nan 8.360 nan 0.000 0.507 99 K N 0.302 120.737 120.400 0.058 0.000 2.379 99 K HA 0.066 4.391 4.320 0.008 0.000 0.194 99 K C 0.276 176.898 176.600 0.035 0.000 1.031 99 K CA -0.170 56.140 56.287 0.038 0.000 1.037 99 K CB 0.347 32.867 32.500 0.035 0.000 0.824 99 K HN -0.058 nan 8.250 nan 0.000 0.516 100 N N 2.079 120.807 118.700 0.046 0.000 2.518 100 N HA 0.159 4.904 4.740 0.008 0.000 0.283 100 N C -2.518 173.012 175.510 0.034 0.000 1.119 100 N CA -1.713 51.361 53.050 0.040 0.000 0.983 100 N CB 0.720 39.237 38.487 0.049 0.000 1.139 100 N HN -0.009 nan 8.380 nan 0.000 0.465 101 P HA 0.163 nan 4.420 nan 0.000 0.274 101 P C -0.548 176.764 177.300 0.021 0.000 1.231 101 P CA -0.266 62.843 63.100 0.016 0.000 0.790 101 P CB 0.714 32.420 31.700 0.009 0.000 0.951 102 S N 2.370 118.080 115.700 0.016 0.000 2.565 102 S HA 0.320 4.795 4.470 0.008 0.000 0.276 102 S C -1.762 172.844 174.600 0.010 0.000 1.326 102 S CA -0.652 57.559 58.200 0.017 0.000 1.045 102 S CB -0.423 62.783 63.200 0.010 0.000 0.918 102 S HN 0.475 nan 8.310 nan 0.000 0.505 103 P HA 0.271 nan 4.420 nan 0.000 0.281 103 P C -0.849 176.470 177.300 0.032 0.000 1.252 103 P CA -0.399 62.714 63.100 0.021 0.000 0.778 103 P CB 0.569 32.276 31.700 0.012 0.000 0.895 104 R N 2.519 123.051 120.500 0.053 0.000 2.410 104 R HA 0.499 4.844 4.340 0.008 0.000 0.288 104 R C 0.223 176.559 176.300 0.060 0.000 1.051 104 R CA -0.762 55.377 56.100 0.064 0.000 1.021 104 R CB 0.790 31.153 30.300 0.105 0.000 1.032 104 R HN 0.491 nan 8.270 nan 0.000 0.481 105 I N 2.566 123.159 120.570 0.038 0.000 2.353 105 I HA 0.251 4.426 4.170 0.008 0.000 0.293 105 I C -0.345 175.773 176.117 0.002 0.000 0.992 105 I CA -0.849 60.461 61.300 0.017 0.000 1.268 105 I CB 1.696 39.698 38.000 0.004 0.000 1.387 105 I HN 0.175 nan 8.210 nan 0.000 0.478 106 V N 6.280 126.175 119.914 -0.032 0.000 2.444 106 V HA 0.347 4.471 4.120 0.008 0.000 0.294 106 V C -0.040 175.956 176.094 -0.164 0.000 1.022 106 V CA -0.866 61.380 62.300 -0.090 0.000 0.850 106 V CB 1.605 33.368 31.823 -0.100 0.000 0.992 106 V HN 0.694 nan 8.190 nan 0.000 0.426 107 K N 2.831 123.130 120.400 -0.168 0.000 2.130 107 K HA 0.740 5.065 4.320 0.008 0.000 0.268 107 K C -0.686 175.740 176.600 -0.291 0.000 0.983 107 K CA -0.105 56.051 56.287 -0.219 0.000 0.893 107 K CB 1.824 34.220 32.500 -0.173 0.000 1.066 107 K HN 0.763 nan 8.250 nan 0.000 0.450 108 T N 1.426 115.765 114.554 -0.358 0.000 2.885 108 T HA 0.270 4.625 4.350 0.008 0.000 0.322 108 T C -0.673 173.782 174.700 -0.408 0.000 1.387 108 T CA -0.664 61.238 62.100 -0.329 0.000 1.041 108 T CB 0.930 69.689 68.868 -0.182 0.000 1.287 108 T HN 0.740 nan 8.240 nan 0.000 0.491 109 H N 2.523 121.500 119.070 -0.155 0.000 2.594 109 H HA 0.392 4.953 4.556 0.008 0.000 0.279 109 H C 0.509 175.872 175.328 0.058 0.000 1.042 109 H CA -0.093 55.721 56.048 -0.389 0.000 1.177 109 H CB 0.249 29.247 29.762 -1.273 0.000 1.524 109 H HN 0.330 nan 8.280 nan 0.000 0.537 110 L N 2.942 124.406 121.223 0.403 0.000 2.456 110 L HA 0.094 4.439 4.340 0.008 0.000 0.272 110 L C -1.864 175.307 176.870 0.502 0.000 1.189 110 L CA -1.599 53.563 54.840 0.536 0.000 0.846 110 L CB 0.301 42.608 42.059 0.414 0.000 1.111 110 L HN -0.095 nan 8.230 nan 0.000 0.475 111 P HA -0.011 nan 4.420 nan 0.000 0.268 111 P C 0.736 177.957 177.300 -0.132 0.000 1.208 111 P CA -0.194 62.829 63.100 -0.129 0.000 0.777 111 P CB 0.430 31.832 31.700 -0.497 0.000 0.875 112 T N -2.024 112.198 114.554 -0.554 0.000 2.803 112 T HA -0.210 4.145 4.350 0.008 0.000 0.269 112 T C 1.045 175.652 174.700 -0.155 0.000 1.052 112 T CA 1.608 63.309 62.100 -0.666 0.000 1.136 112 T CB -0.949 67.320 68.868 -0.999 0.000 0.864 112 T HN 0.468 nan 8.240 nan 0.000 0.467 113 D N 1.356 121.681 120.400 -0.126 0.000 2.312 113 D HA -0.027 4.618 4.640 0.008 0.000 0.211 113 D C 1.855 178.206 176.300 0.084 0.000 0.964 113 D CA 0.483 54.482 54.000 -0.003 0.000 0.877 113 D CB -0.270 40.555 40.800 0.041 0.000 0.924 113 D HN 0.423 nan 8.370 nan 0.000 0.515 114 L N -0.244 121.040 121.223 0.102 0.000 2.616 114 L HA 0.188 4.533 4.340 0.008 0.000 0.229 114 L C 0.653 177.702 176.870 0.300 0.000 1.110 114 L CA -0.490 54.493 54.840 0.237 0.000 0.884 114 L CB 0.216 42.434 42.059 0.264 0.000 1.115 114 L HN -0.013 nan 8.230 nan 0.000 0.481 115 L N 2.237 123.603 121.223 0.237 0.000 2.499 115 L HA 0.188 4.533 4.340 0.008 0.000 0.273 115 L C -2.022 174.976 176.870 0.214 0.000 1.195 115 L CA -1.181 53.773 54.840 0.189 0.000 0.882 115 L CB 0.049 42.139 42.059 0.052 0.000 1.133 115 L HN -0.209 nan 8.230 nan 0.000 0.483 116 P HA -0.014 nan 4.420 nan 0.000 0.262 116 P C -0.157 177.221 177.300 0.131 0.000 1.182 116 P CA 0.062 63.277 63.100 0.193 0.000 0.761 116 P CB 0.378 32.214 31.700 0.225 0.000 0.795 117 K N 1.877 122.359 120.400 0.135 0.000 2.209 117 K HA -0.096 4.229 4.320 0.008 0.000 0.204 117 K C 1.847 178.509 176.600 0.102 0.000 1.048 117 K CA 1.550 57.970 56.287 0.222 0.000 0.940 117 K CB -0.823 31.801 32.500 0.207 0.000 0.729 117 K HN 0.569 nan 8.250 nan 0.000 0.451 118 S N 0.204 115.870 115.700 -0.055 0.000 2.442 118 S HA -0.110 4.365 4.470 0.008 0.000 0.236 118 S C 1.916 176.378 174.600 -0.230 0.000 1.007 118 S CA 0.637 58.743 58.200 -0.155 0.000 0.965 118 S CB -0.457 62.572 63.200 -0.284 0.000 0.773 118 S HN 0.145 nan 8.310 nan 0.000 0.504 119 F N 0.776 120.635 119.950 -0.152 0.000 2.186 119 F HA 0.153 4.685 4.527 0.008 0.000 0.299 119 F C 2.093 177.767 175.800 -0.210 0.000 1.090 119 F CA 0.688 58.537 58.000 -0.252 0.000 1.307 119 F CB -0.812 37.907 39.000 -0.469 0.000 1.019 119 F HN 0.255 nan 8.300 nan 0.000 0.489 120 W N 0.363 121.775 121.300 0.187 0.000 2.409 120 W HA -0.053 4.612 4.660 0.007 0.000 0.299 120 W C 2.291 178.883 176.519 0.123 0.000 1.203 120 W CA 0.674 58.088 57.345 0.115 0.000 1.298 120 W CB -0.785 28.690 29.460 0.025 0.000 1.127 120 W HN -0.061 nan 8.180 nan 0.000 0.528 121 E N 0.467 120.831 120.200 0.273 0.000 2.110 121 E HA -0.194 4.161 4.350 0.008 0.000 0.193 121 E C 1.350 178.019 176.600 0.114 0.000 0.988 121 E CA 1.189 57.689 56.400 0.165 0.000 0.804 121 E CB -0.464 29.297 29.700 0.102 0.000 0.745 121 E HN 0.448 nan 8.360 nan 0.000 0.458 122 N N 0.655 119.403 118.700 0.081 0.000 2.461 122 N HA -0.016 4.728 4.740 0.008 0.000 0.188 122 N C -0.099 175.470 175.510 0.099 0.000 1.134 122 N CA -0.103 52.980 53.050 0.055 0.000 0.878 122 N CB 0.103 38.589 38.487 -0.003 0.000 0.972 122 N HN 0.148 nan 8.380 nan 0.000 0.456 123 N N 0.362 119.161 118.700 0.165 0.000 2.725 123 N HA -0.194 4.551 4.740 0.008 0.000 0.249 123 N C -0.973 174.640 175.510 0.171 0.000 1.103 123 N CA -0.255 52.912 53.050 0.194 0.000 0.707 123 N CB -1.413 37.156 38.487 0.137 0.000 1.043 123 N HN 0.224 nan 8.380 nan 0.000 0.553 124 C N 1.276 120.681 119.300 0.176 0.000 2.634 124 C HA 0.094 4.558 4.460 0.008 0.000 0.417 124 C C 1.225 176.314 174.990 0.166 0.000 1.334 124 C CA -0.091 59.025 59.018 0.164 0.000 1.829 124 C CB 0.157 28.047 27.740 0.252 0.000 2.665 124 C HN 0.199 nan 8.230 nan 0.000 0.614 125 K N 2.626 123.098 120.400 0.119 0.000 2.295 125 K HA 0.465 4.789 4.320 0.008 0.000 0.270 125 K C -0.302 176.435 176.600 0.228 0.000 1.011 125 K CA 0.577 56.967 56.287 0.171 0.000 0.953 125 K CB 0.445 32.911 32.500 -0.058 0.000 0.956 125 K HN 0.613 nan 8.250 nan 0.000 0.477 126 M N 2.930 122.736 119.600 0.344 0.000 2.446 126 M HA 0.401 4.885 4.480 0.008 0.000 0.294 126 M C -1.039 175.275 176.300 0.022 0.000 1.158 126 M CA -0.819 54.563 55.300 0.137 0.000 0.899 126 M CB 1.879 34.529 32.600 0.085 0.000 1.687 126 M HN 0.333 nan 8.290 nan 0.000 0.455 127 I N 2.279 122.782 120.570 -0.112 0.000 2.382 127 I HA 0.285 4.459 4.170 0.008 0.000 0.285 127 I C -1.290 174.623 176.117 -0.341 0.000 1.007 127 I CA -0.371 60.771 61.300 -0.264 0.000 1.142 127 I CB 1.008 38.894 38.000 -0.190 0.000 1.289 127 I HN 0.503 nan 8.210 nan 0.000 0.453 128 Y N 7.642 127.571 120.300 -0.618 0.000 2.367 128 Y HA 0.589 5.144 4.550 0.007 0.000 0.342 128 Y C -0.912 174.725 175.900 -0.438 0.000 0.979 128 Y CA -0.793 56.894 58.100 -0.688 0.000 1.161 128 Y CB 1.081 38.956 38.460 -0.976 0.000 1.155 128 Y HN 0.495 nan 8.280 nan 0.000 0.503 129 L N 6.325 127.090 121.223 -0.764 0.000 2.295 129 L HA 0.866 5.211 4.340 0.008 0.000 0.285 129 L C -0.925 175.638 176.870 -0.512 0.000 1.035 129 L CA -0.301 54.256 54.840 -0.471 0.000 0.806 129 L CB 0.916 42.814 42.059 -0.267 0.000 1.214 129 L HN 0.694 nan 8.230 nan 0.000 0.426 130 A N 5.740 128.443 122.820 -0.195 0.000 2.380 130 A HA 0.904 5.229 4.320 0.008 0.000 0.315 130 A C -0.871 176.975 177.584 0.436 0.000 1.101 130 A CA -0.771 51.339 52.037 0.122 0.000 0.771 130 A CB 1.319 20.526 19.000 0.345 0.000 1.287 130 A HN 0.785 nan 8.150 nan 0.000 0.436 131 R N 0.611 121.445 120.500 0.556 0.000 2.771 131 R HA 0.379 4.724 4.340 0.008 0.000 0.274 131 R C -0.715 175.819 176.300 0.389 0.000 0.987 131 R CA -0.594 55.778 56.100 0.452 0.000 0.908 131 R CB 1.210 31.564 30.300 0.090 0.000 1.213 131 R HN 0.998 nan 8.270 nan 0.000 0.468 132 N N 1.942 120.789 118.700 0.244 0.000 2.454 132 N HA 0.018 4.763 4.740 0.008 0.000 0.254 132 N C 0.611 175.818 175.510 -0.504 0.000 1.228 132 N CA 0.546 53.526 53.050 -0.117 0.000 0.900 132 N CB 1.413 39.855 38.487 -0.075 0.000 1.089 132 N HN 0.657 nan 8.380 nan 0.000 0.449 133 A N 2.211 124.420 122.820 -1.018 0.000 2.070 133 A HA -0.160 4.164 4.320 0.008 0.000 0.220 133 A C 1.853 179.075 177.584 -0.604 0.000 1.159 133 A CA 1.066 52.355 52.037 -1.246 0.000 0.656 133 A CB -0.492 17.522 19.000 -1.643 0.000 0.800 133 A HN 0.820 nan 8.150 nan 0.000 0.453 134 K N -0.355 119.559 120.400 -0.810 0.000 2.007 134 K HA -0.094 4.231 4.320 0.008 0.000 0.206 134 K C 1.419 177.750 176.600 -0.449 0.000 1.047 134 K CA 1.284 56.969 56.287 -1.003 0.000 0.937 134 K CB -0.244 31.024 32.500 -2.053 0.000 0.718 134 K HN 0.319 nan 8.250 nan 0.000 0.438 135 D N 0.822 121.003 120.400 -0.366 0.000 2.144 135 D HA -0.124 4.520 4.640 0.008 0.000 0.199 135 D C 2.015 178.219 176.300 -0.160 0.000 0.984 135 D CA 0.869 54.797 54.000 -0.121 0.000 0.834 135 D CB -0.128 40.614 40.800 -0.097 0.000 0.955 135 D HN -0.088 nan 8.370 nan 0.000 0.465 136 V N 1.619 121.401 119.914 -0.220 0.000 2.255 136 V HA -0.297 3.828 4.120 0.008 0.000 0.247 136 V C 2.747 178.778 176.094 -0.106 0.000 1.051 136 V CA 2.156 64.380 62.300 -0.127 0.000 1.018 136 V CB -0.826 30.979 31.823 -0.030 0.000 0.641 136 V HN 0.288 nan 8.190 nan 0.000 0.445 137 S N -0.076 115.367 115.700 -0.428 0.000 2.365 137 S HA -0.218 4.257 4.470 0.008 0.000 0.225 137 S C 1.919 176.608 174.600 0.148 0.000 1.039 137 S CA 1.998 59.879 58.200 -0.532 0.000 1.033 137 S CB -0.841 61.976 63.200 -0.638 0.000 0.887 137 S HN 0.323 nan 8.310 nan 0.000 0.447 138 V N 1.462 121.433 119.914 0.094 0.000 2.379 138 V HA -0.079 4.046 4.120 0.008 0.000 0.245 138 V C 2.984 179.114 176.094 0.061 0.000 1.044 138 V CA 1.797 64.071 62.300 -0.043 0.000 1.036 138 V CB -1.055 30.686 31.823 -0.137 0.000 0.664 138 V HN 0.675 nan 8.190 nan 0.000 0.453 139 S N -1.214 114.492 115.700 0.011 0.000 2.368 139 S HA -0.211 4.263 4.470 0.008 0.000 0.225 139 S C 2.047 176.706 174.600 0.099 0.000 1.030 139 S CA 1.537 59.724 58.200 -0.022 0.000 0.999 139 S CB -0.342 62.771 63.200 -0.146 0.000 0.844 139 S HN 0.617 nan 8.310 nan 0.000 0.459 140 Y N 0.860 121.166 120.300 0.009 0.000 2.220 140 Y HA -0.018 4.536 4.550 0.007 0.000 0.291 140 Y C 2.095 177.952 175.900 -0.070 0.000 1.129 140 Y CA 0.870 59.023 58.100 0.089 0.000 1.161 140 Y CB -1.456 37.176 38.460 0.288 0.000 0.997 140 Y HN 0.463 nan 8.280 nan 0.000 0.522 141 Y N 0.511 120.609 120.300 -0.337 0.000 2.040 141 Y HA -0.365 4.190 4.550 0.009 0.000 0.275 141 Y C 2.502 178.129 175.900 -0.454 0.000 1.171 141 Y CA 2.687 60.297 58.100 -0.816 0.000 1.123 141 Y CB -1.035 37.108 38.460 -0.528 0.000 0.963 141 Y HN 0.262 nan 8.280 nan 0.000 0.493 142 H N -1.871 116.972 119.070 -0.379 0.000 2.423 142 H HA -0.115 4.445 4.556 0.007 0.000 0.297 142 H C 1.854 177.041 175.328 -0.236 0.000 1.075 142 H CA 1.678 57.488 56.048 -0.397 0.000 1.342 142 H CB -0.536 29.076 29.762 -0.250 0.000 1.395 142 H HN 0.436 nan 8.280 nan 0.000 0.530 143 F N 1.681 121.534 119.950 -0.160 0.000 2.134 143 F HA -0.178 4.354 4.527 0.008 0.000 0.299 143 F C 1.531 177.240 175.800 -0.152 0.000 1.097 143 F CA 1.372 59.299 58.000 -0.121 0.000 1.264 143 F CB -0.212 38.782 39.000 -0.010 0.000 1.001 143 F HN 0.063 nan 8.300 nan 0.000 0.479 144 D N 0.357 120.600 120.400 -0.261 0.000 2.218 144 D HA -0.144 4.501 4.640 0.008 0.000 0.204 144 D C 2.432 178.505 176.300 -0.378 0.000 0.976 144 D CA 1.043 54.817 54.000 -0.376 0.000 0.853 144 D CB -0.390 40.204 40.800 -0.343 0.000 0.939 144 D HN 0.334 nan 8.370 nan 0.000 0.481 145 L N -0.126 120.855 121.223 -0.402 0.000 2.093 145 L HA -0.146 4.199 4.340 0.008 0.000 0.208 145 L C 2.232 178.969 176.870 -0.223 0.000 1.085 145 L CA 1.045 55.707 54.840 -0.296 0.000 0.755 145 L CB -0.370 41.493 42.059 -0.327 0.000 0.904 145 L HN 0.160 nan 8.230 nan 0.000 0.435 146 M N -2.522 116.915 119.600 -0.271 0.000 2.534 146 M HA 0.157 4.642 4.480 0.008 0.000 0.263 146 M C 0.682 176.783 176.300 -0.332 0.000 1.152 146 M CA 0.822 55.972 55.300 -0.249 0.000 1.145 146 M CB -0.136 32.341 32.600 -0.206 0.000 1.333 146 M HN -0.081 nan 8.290 nan 0.000 0.477 147 N N 1.812 120.207 118.700 -0.508 0.000 2.500 147 N HA 0.182 4.927 4.740 0.008 0.000 0.236 147 N C -0.579 174.689 175.510 -0.403 0.000 1.022 147 N CA -0.072 52.647 53.050 -0.551 0.000 0.935 147 N CB 0.160 38.010 38.487 -1.062 0.000 1.147 147 N HN 0.236 nan 8.380 nan 0.000 0.512 148 N N 3.208 121.732 118.700 -0.293 0.000 2.521 148 N HA 0.010 4.755 4.740 0.008 0.000 0.188 148 N C 1.165 176.511 175.510 -0.272 0.000 1.146 148 N CA 0.287 53.169 53.050 -0.279 0.000 0.893 148 N CB 0.332 38.703 38.487 -0.193 0.000 0.975 148 N HN 0.614 nan 8.380 nan 0.000 0.451 149 L N -0.082 120.991 121.223 -0.250 0.000 2.478 149 L HA 0.005 4.350 4.340 0.008 0.000 0.223 149 L C 0.788 177.495 176.870 -0.271 0.000 1.140 149 L CA 0.655 55.349 54.840 -0.243 0.000 0.842 149 L CB -0.058 41.853 42.059 -0.247 0.000 0.953 149 L HN 0.045 nan 8.230 nan 0.000 0.452 150 Q N 0.154 119.779 119.800 -0.292 0.000 2.221 150 Q HA 0.354 4.699 4.340 0.008 0.000 0.242 150 Q C -2.183 173.651 176.000 -0.276 0.000 0.940 150 Q CA -2.107 53.547 55.803 -0.249 0.000 0.896 150 Q CB 0.885 29.479 28.738 -0.240 0.000 1.226 150 Q HN -0.103 nan 8.270 nan 0.000 0.463 151 P HA 0.028 nan 4.420 nan 0.000 0.269 151 P C -0.581 176.630 177.300 -0.149 0.000 1.209 151 P CA -0.042 62.966 63.100 -0.154 0.000 0.776 151 P CB 0.198 31.878 31.700 -0.035 0.000 0.876 152 F N 3.239 123.158 119.950 -0.052 0.000 2.602 152 F HA 0.027 4.558 4.527 0.007 0.000 0.385 152 F C -0.539 175.257 175.800 -0.006 0.000 1.063 152 F CA -0.614 57.356 58.000 -0.051 0.000 1.233 152 F CB -0.590 38.391 39.000 -0.033 0.000 1.067 152 F HN 0.394 nan 8.300 nan 0.000 0.564 153 P HA 0.094 nan 4.420 nan 0.000 0.225 153 P C 0.845 178.327 177.300 0.303 0.000 1.156 153 P CA 1.288 64.523 63.100 0.225 0.000 0.787 153 P CB 0.186 31.910 31.700 0.040 0.000 0.802 154 G N 0.174 109.116 108.800 0.238 0.000 2.542 154 G HA2 -0.175 3.790 3.960 0.008 0.000 0.235 154 G HA3 -0.175 3.790 3.960 0.008 0.000 0.235 154 G C -0.074 174.978 174.900 0.254 0.000 1.286 154 G CA -0.046 45.165 45.100 0.185 0.000 0.904 154 G HN 0.555 nan 8.290 nan 0.000 0.577 155 T N -1.564 113.086 114.554 0.159 0.000 2.828 155 T HA 0.364 4.719 4.350 0.008 0.000 0.290 155 T C 1.360 176.085 174.700 0.043 0.000 1.019 155 T CA 0.744 62.926 62.100 0.137 0.000 1.031 155 T CB 1.286 70.188 68.868 0.057 0.000 1.001 155 T HN 1.327 nan 8.240 nan 0.000 0.531 156 W N 1.406 122.488 121.300 -0.364 0.000 2.338 156 W HA -0.179 4.484 4.660 0.005 0.000 0.304 156 W C 2.118 178.435 176.519 -0.336 0.000 1.212 156 W CA 1.955 58.849 57.345 -0.752 0.000 1.264 156 W CB -0.730 28.317 29.460 -0.689 0.000 1.142 156 W HN 0.975 nan 8.180 nan 0.000 0.512 157 E N 1.132 121.057 120.200 -0.459 0.000 2.110 157 E HA -0.252 4.103 4.350 0.008 0.000 0.193 157 E C 1.638 178.007 176.600 -0.385 0.000 0.988 157 E CA 1.791 57.879 56.400 -0.520 0.000 0.804 157 E CB -1.034 28.519 29.700 -0.244 0.000 0.745 157 E HN 0.658 nan 8.360 nan 0.000 0.458 158 E N -1.305 118.769 120.200 -0.210 0.000 2.072 158 E HA -0.077 4.277 4.350 0.008 0.000 0.191 158 E C 2.038 178.552 176.600 -0.142 0.000 0.985 158 E CA 1.077 57.400 56.400 -0.129 0.000 0.801 158 E CB -0.287 29.395 29.700 -0.030 0.000 0.750 158 E HN 0.689 nan 8.360 nan 0.000 0.452 159 Y N 1.350 121.521 120.300 -0.215 0.000 2.114 159 Y HA -0.263 4.291 4.550 0.007 0.000 0.284 159 Y C 2.202 177.961 175.900 -0.236 0.000 1.143 159 Y CA 1.343 59.362 58.100 -0.135 0.000 1.135 159 Y CB -0.348 38.137 38.460 0.041 0.000 0.980 159 Y HN 0.040 nan 8.280 nan 0.000 0.499 160 L N 0.978 121.822 121.223 -0.632 0.000 2.051 160 L HA -0.245 4.100 4.340 0.008 0.000 0.214 160 L C 2.295 178.976 176.870 -0.315 0.000 1.076 160 L CA 2.549 57.000 54.840 -0.648 0.000 0.758 160 L CB -1.081 40.302 42.059 -1.126 0.000 0.890 160 L HN 0.403 nan 8.230 nan 0.000 0.433 161 E N -0.201 119.818 120.200 -0.303 0.000 2.077 161 E HA -0.230 4.124 4.350 0.008 0.000 0.193 161 E C 2.150 178.656 176.600 -0.156 0.000 0.989 161 E CA 1.691 57.983 56.400 -0.179 0.000 0.800 161 E CB -0.145 29.463 29.700 -0.155 0.000 0.746 161 E HN 0.509 nan 8.360 nan 0.000 0.452 162 K N -0.753 119.513 120.400 -0.223 0.000 2.057 162 K HA -0.118 4.207 4.320 0.008 0.000 0.206 162 K C 2.125 178.602 176.600 -0.205 0.000 1.050 162 K CA 1.218 57.379 56.287 -0.211 0.000 0.935 162 K CB -0.385 31.973 32.500 -0.237 0.000 0.715 162 K HN 0.182 nan 8.250 nan 0.000 0.439 163 F N 1.944 121.609 119.950 -0.476 0.000 2.095 163 F HA -0.185 4.346 4.527 0.007 0.000 0.298 163 F C 1.825 177.581 175.800 -0.073 0.000 1.104 163 F CA 1.322 59.164 58.000 -0.262 0.000 1.232 163 F CB -0.161 38.693 39.000 -0.245 0.000 0.987 163 F HN -0.101 nan 8.300 nan 0.000 0.475 164 L N -0.188 121.051 121.223 0.026 0.000 2.201 164 L HA -0.171 4.173 4.340 0.008 0.000 0.212 164 L C 2.193 179.068 176.870 0.009 0.000 1.105 164 L CA 1.698 56.551 54.840 0.023 0.000 0.775 164 L CB -0.779 41.297 42.059 0.027 0.000 0.913 164 L HN 0.344 nan 8.230 nan 0.000 0.440 165 T N -4.296 110.230 114.554 -0.046 0.000 3.107 165 T HA 0.223 4.577 4.350 0.008 0.000 0.249 165 T C 1.371 176.056 174.700 -0.025 0.000 1.096 165 T CA 0.356 62.436 62.100 -0.034 0.000 1.012 165 T CB 0.456 69.295 68.868 -0.048 0.000 0.977 165 T HN 0.409 nan 8.240 nan 0.000 0.527 166 G N 1.551 110.317 108.800 -0.058 0.000 2.147 166 G HA2 -0.257 3.708 3.960 0.008 0.000 0.244 166 G HA3 -0.257 3.708 3.960 0.008 0.000 0.244 166 G C 0.162 175.080 174.900 0.029 0.000 1.005 166 G CA 0.060 45.156 45.100 -0.007 0.000 0.713 166 G HN 0.539 nan 8.290 nan 0.000 0.515 167 K N 0.312 120.704 120.400 -0.013 0.000 3.141 167 K HA 0.535 4.859 4.320 0.008 0.000 0.248 167 K C 0.529 177.135 176.600 0.010 0.000 1.282 167 K CA 0.348 56.633 56.287 -0.003 0.000 1.251 167 K CB 0.574 33.055 32.500 -0.032 0.000 1.533 167 K HN 0.854 nan 8.250 nan 0.000 0.409 168 V N -3.263 116.698 119.914 0.080 0.000 3.130 168 V HA 0.776 4.901 4.120 0.008 0.000 0.310 168 V C -0.216 176.004 176.094 0.210 0.000 1.158 168 V CA -1.890 60.483 62.300 0.122 0.000 1.029 168 V CB 1.634 33.557 31.823 0.166 0.000 1.057 168 V HN 0.128 nan 8.190 nan 0.000 0.436 169 A N 1.065 124.012 122.820 0.211 0.000 2.567 169 A HA 0.482 4.806 4.320 0.008 0.000 0.240 169 A C 0.206 178.031 177.584 0.402 0.000 1.053 169 A CA 1.031 53.193 52.037 0.208 0.000 0.755 169 A CB -1.314 17.806 19.000 0.200 0.000 0.978 169 A HN 1.830 nan 8.150 nan 0.000 0.507 170 Y N 0.025 120.484 120.300 0.266 0.000 4.936 170 Y HA -0.204 4.351 4.550 0.008 0.000 0.266 170 Y C 1.440 177.626 175.900 0.476 0.000 0.909 170 Y CA 1.446 59.718 58.100 0.286 0.000 1.828 170 Y CB -1.761 36.768 38.460 0.115 0.000 1.283 170 Y HN 2.530 nan 8.280 nan 0.000 0.511 171 G N -0.045 109.092 108.800 0.563 0.000 2.542 171 G HA2 -0.163 3.801 3.960 0.008 0.000 0.235 171 G HA3 -0.163 3.801 3.960 0.008 0.000 0.235 171 G C -0.123 175.069 174.900 0.487 0.000 1.286 171 G CA -0.216 45.191 45.100 0.513 0.000 0.904 171 G HN 1.051 nan 8.290 nan 0.000 0.577 172 S N -0.291 115.614 115.700 0.343 0.000 2.516 172 S HA 0.248 4.722 4.470 0.008 0.000 0.282 172 S C 1.095 175.733 174.600 0.062 0.000 1.286 172 S CA 0.963 59.258 58.200 0.159 0.000 1.066 172 S CB 0.128 63.448 63.200 0.200 0.000 0.884 172 S HN 1.139 nan 8.310 nan 0.000 0.491 173 W N 6.522 127.407 121.300 -0.692 0.000 2.321 173 W HA -0.228 4.438 4.660 0.009 0.000 0.306 173 W C 0.949 177.185 176.519 -0.473 0.000 1.217 173 W CA 1.577 58.253 57.345 -1.115 0.000 1.257 173 W CB -0.453 28.239 29.460 -1.280 0.000 1.145 173 W HN 0.874 nan 8.180 nan 0.000 0.509 174 F N 0.311 120.287 119.950 0.042 0.000 2.046 174 F HA -0.272 4.259 4.527 0.006 0.000 0.297 174 F C 2.605 178.341 175.800 -0.106 0.000 1.123 174 F CA 2.306 60.275 58.000 -0.051 0.000 1.199 174 F CB -1.555 37.448 39.000 0.005 0.000 0.972 174 F HN -0.270 nan 8.300 nan 0.000 0.474 175 T N -1.468 113.209 114.554 0.205 0.000 2.746 175 T HA -0.231 4.124 4.350 0.008 0.000 0.267 175 T C 1.945 176.759 174.700 0.192 0.000 1.039 175 T CA 1.638 63.847 62.100 0.183 0.000 1.142 175 T CB -0.540 68.465 68.868 0.228 0.000 0.866 175 T HN 0.345 nan 8.240 nan 0.000 0.444 176 H N 0.756 119.906 119.070 0.134 0.000 2.267 176 H HA -0.050 4.511 4.556 0.008 0.000 0.297 176 H C 2.334 177.803 175.328 0.235 0.000 1.080 176 H CA 1.631 57.840 56.048 0.268 0.000 1.278 176 H CB -0.449 29.540 29.762 0.379 0.000 1.365 176 H HN 0.146 nan 8.280 nan 0.000 0.489 177 V N 1.465 121.449 119.914 0.117 0.000 2.261 177 V HA -0.250 3.874 4.120 0.008 0.000 0.246 177 V C 2.624 178.813 176.094 0.157 0.000 1.047 177 V CA 2.091 64.438 62.300 0.078 0.000 1.015 177 V CB -0.378 31.155 31.823 -0.484 0.000 0.642 177 V HN 0.383 nan 8.190 nan 0.000 0.446 178 K N 0.029 120.480 120.400 0.084 0.000 2.057 178 K HA -0.168 4.156 4.320 0.008 0.000 0.207 178 K C 2.019 178.712 176.600 0.156 0.000 1.049 178 K CA 1.642 58.015 56.287 0.144 0.000 0.931 178 K CB -0.332 32.226 32.500 0.096 0.000 0.714 178 K HN 0.421 nan 8.250 nan 0.000 0.440 179 N N 0.209 118.958 118.700 0.082 0.000 2.142 179 N HA -0.141 4.604 4.740 0.008 0.000 0.186 179 N C 1.473 176.924 175.510 -0.099 0.000 1.023 179 N CA 1.048 54.078 53.050 -0.033 0.000 0.852 179 N CB -0.373 38.053 38.487 -0.101 0.000 0.998 179 N HN 0.277 nan 8.380 nan 0.000 0.424 180 W N 0.877 122.100 121.300 -0.129 0.000 2.358 180 W HA -0.097 4.568 4.660 0.007 0.000 0.303 180 W C 2.392 179.005 176.519 0.157 0.000 1.208 180 W CA 0.574 57.798 57.345 -0.202 0.000 1.274 180 W CB -0.514 28.385 29.460 -0.935 0.000 1.138 180 W HN 0.182 nan 8.180 nan 0.000 0.515 181 W N 1.592 122.992 121.300 0.167 0.000 2.338 181 W HA -0.269 4.397 4.660 0.010 0.000 0.304 181 W C 1.555 178.015 176.519 -0.098 0.000 1.212 181 W CA 1.688 58.951 57.345 -0.137 0.000 1.264 181 W CB -0.364 28.991 29.460 -0.174 0.000 1.142 181 W HN -0.081 nan 8.180 nan 0.000 0.512 182 K N 0.155 120.515 120.400 -0.068 0.000 2.281 182 K HA -0.171 4.154 4.320 0.008 0.000 0.203 182 K C 1.920 178.421 176.600 -0.164 0.000 1.046 182 K CA 1.139 57.326 56.287 -0.166 0.000 0.938 182 K CB -0.149 32.302 32.500 -0.082 0.000 0.737 182 K HN -0.050 nan 8.250 nan 0.000 0.458 183 K N 0.518 120.876 120.400 -0.070 0.000 2.400 183 K HA -0.046 4.279 4.320 0.008 0.000 0.194 183 K C 1.677 178.374 176.600 0.162 0.000 1.033 183 K CA 0.438 56.726 56.287 0.003 0.000 1.021 183 K CB 0.292 32.718 32.500 -0.123 0.000 0.808 183 K HN -0.055 nan 8.250 nan 0.000 0.505 184 K N 2.203 122.664 120.400 0.102 0.000 2.044 184 K HA -0.234 4.091 4.320 0.008 0.000 0.210 184 K C 2.110 178.705 176.600 -0.008 0.000 1.049 184 K CA 2.416 58.773 56.287 0.116 0.000 0.927 184 K CB -0.326 31.917 32.500 -0.428 0.000 0.713 184 K HN 0.182 nan 8.250 nan 0.000 0.443 185 E N 1.013 121.128 120.200 -0.143 0.000 2.204 185 E HA -0.163 4.192 4.350 0.008 0.000 0.194 185 E C 1.496 178.040 176.600 -0.094 0.000 0.989 185 E CA 1.572 57.899 56.400 -0.121 0.000 0.824 185 E CB -0.675 28.932 29.700 -0.155 0.000 0.756 185 E HN 0.838 nan 8.360 nan 0.000 0.477 186 E N -1.350 118.785 120.200 -0.108 0.000 2.476 186 E HA 0.120 4.475 4.350 0.008 0.000 0.199 186 E C 0.174 176.423 176.600 -0.585 0.000 1.021 186 E CA -0.111 56.100 56.400 -0.314 0.000 0.907 186 E CB 0.193 29.683 29.700 -0.349 0.000 0.974 186 E HN 0.611 nan 8.360 nan 0.000 0.489 187 H N 0.583 119.702 119.070 0.081 0.000 3.016 187 H HA 0.249 4.810 4.556 0.008 0.000 0.362 187 H C -2.651 172.811 175.328 0.223 0.000 1.233 187 H CA -2.181 53.975 56.048 0.180 0.000 1.124 187 H CB 1.805 31.739 29.762 0.287 0.000 1.850 187 H HN -0.067 nan 8.280 nan 0.000 0.549 188 P HA 0.265 nan 4.420 nan 0.000 0.260 188 P C -0.437 177.146 177.300 0.471 0.000 1.651 188 P CA 0.235 63.560 63.100 0.375 0.000 1.139 188 P CB -0.419 31.451 31.700 0.282 0.000 1.756 189 I N 3.749 124.529 120.570 0.351 0.000 2.466 189 I HA 0.265 4.440 4.170 0.008 0.000 0.289 189 I C -0.074 175.948 176.117 -0.160 0.000 1.026 189 I CA -1.264 60.110 61.300 0.124 0.000 1.078 189 I CB 2.367 40.447 38.000 0.133 0.000 1.249 189 I HN 0.069 nan 8.210 nan 0.000 0.429 190 L N 7.037 127.870 121.223 -0.650 0.000 2.265 190 L HA 0.485 4.830 4.340 0.008 0.000 0.288 190 L C -1.224 175.396 176.870 -0.416 0.000 1.058 190 L CA 0.327 54.762 54.840 -0.675 0.000 0.809 190 L CB 0.315 41.627 42.059 -1.244 0.000 1.179 190 L HN 0.264 nan 8.230 nan 0.000 0.429 191 F N 6.056 125.961 119.950 -0.076 0.000 2.404 191 F HA 0.555 5.087 4.527 0.008 0.000 0.354 191 F C -0.108 175.657 175.800 -0.059 0.000 1.122 191 F CA -0.205 57.808 58.000 0.022 0.000 1.080 191 F CB 0.998 40.130 39.000 0.220 0.000 1.131 191 F HN 0.286 nan 8.300 nan 0.000 0.471 192 L N 3.516 124.716 121.223 -0.038 0.000 2.350 192 L HA 0.544 4.888 4.340 0.008 0.000 0.260 192 L C -1.420 175.353 176.870 -0.162 0.000 1.015 192 L CA -1.191 53.620 54.840 -0.048 0.000 0.821 192 L CB 2.561 44.559 42.059 -0.102 0.000 1.370 192 L HN 0.430 nan 8.230 nan 0.000 0.416 193 Y N -0.639 119.692 120.300 0.051 0.000 2.391 193 Y HA 0.165 4.720 4.550 0.009 0.000 0.341 193 Y C 0.429 176.414 175.900 0.142 0.000 0.965 193 Y CA -0.457 57.714 58.100 0.118 0.000 1.067 193 Y CB 1.690 40.193 38.460 0.070 0.000 1.199 193 Y HN 0.439 nan 8.280 nan 0.000 0.450 194 Y N 1.686 122.136 120.300 0.250 0.000 2.151 194 Y HA -0.311 4.243 4.550 0.007 0.000 0.284 194 Y C 1.629 177.690 175.900 0.269 0.000 1.166 194 Y CA 2.298 60.540 58.100 0.238 0.000 1.163 194 Y CB 0.297 38.927 38.460 0.284 0.000 0.974 194 Y HN 0.720 nan 8.280 nan 0.000 0.511 195 E N 0.332 120.816 120.200 0.473 0.000 2.077 195 E HA -0.190 4.165 4.350 0.008 0.000 0.193 195 E C 1.748 178.444 176.600 0.160 0.000 0.989 195 E CA 1.605 58.190 56.400 0.308 0.000 0.800 195 E CB -0.316 29.546 29.700 0.270 0.000 0.746 195 E HN 0.552 nan 8.360 nan 0.000 0.452 196 D N -0.214 120.271 120.400 0.140 0.000 2.117 196 D HA -0.148 4.496 4.640 0.008 0.000 0.197 196 D C 1.827 178.144 176.300 0.027 0.000 0.987 196 D CA 0.898 54.940 54.000 0.071 0.000 0.829 196 D CB -0.248 40.601 40.800 0.081 0.000 0.961 196 D HN 0.118 nan 8.370 nan 0.000 0.460 197 M N 0.721 120.298 119.600 -0.037 0.000 2.117 197 M HA -0.140 4.345 4.480 0.008 0.000 0.262 197 M C 1.795 178.120 176.300 0.042 0.000 1.065 197 M CA 1.524 56.718 55.300 -0.177 0.000 1.114 197 M CB -0.065 32.162 32.600 -0.621 0.000 1.361 197 M HN -0.237 nan 8.290 nan 0.000 0.408 198 K N 0.044 120.536 120.400 0.153 0.000 2.057 198 K HA -0.156 4.169 4.320 0.008 0.000 0.206 198 K C 2.021 178.693 176.600 0.121 0.000 1.050 198 K CA 1.888 58.300 56.287 0.208 0.000 0.935 198 K CB -0.297 32.260 32.500 0.094 0.000 0.715 198 K HN 0.614 nan 8.250 nan 0.000 0.439 199 E N -0.645 119.607 120.200 0.086 0.000 2.051 199 E HA -0.115 4.240 4.350 0.008 0.000 0.189 199 E C -0.118 176.515 176.600 0.054 0.000 0.979 199 E CA 0.708 57.146 56.400 0.062 0.000 0.803 199 E CB 0.193 29.924 29.700 0.051 0.000 0.761 199 E HN 0.072 nan 8.360 nan 0.000 0.451 200 N N -0.081 118.648 118.700 0.047 0.000 2.727 200 N HA 0.146 4.890 4.740 0.008 0.000 0.252 200 N C -2.315 173.213 175.510 0.029 0.000 1.283 200 N CA -1.708 51.365 53.050 0.039 0.000 0.782 200 N CB 1.512 40.016 38.487 0.029 0.000 1.199 200 N HN -0.012 nan 8.380 nan 0.000 0.520 201 P HA -0.167 nan 4.420 nan 0.000 0.218 201 P C 1.285 178.593 177.300 0.014 0.000 1.149 201 P CA 1.013 64.129 63.100 0.026 0.000 0.817 201 P CB 0.688 32.451 31.700 0.106 0.000 0.785 202 K N 0.348 120.768 120.400 0.033 0.000 2.009 202 K HA -0.192 4.133 4.320 0.008 0.000 0.210 202 K C 2.018 178.629 176.600 0.018 0.000 1.049 202 K CA 1.476 57.780 56.287 0.029 0.000 0.929 202 K CB -0.256 32.265 32.500 0.035 0.000 0.714 202 K HN -0.122 nan 8.250 nan 0.000 0.440 203 E N 0.723 120.933 120.200 0.017 0.000 2.106 203 E HA -0.140 4.215 4.350 0.008 0.000 0.192 203 E C 2.060 178.664 176.600 0.006 0.000 0.984 203 E CA 0.908 57.318 56.400 0.016 0.000 0.806 203 E CB -0.060 29.652 29.700 0.020 0.000 0.750 203 E HN 0.374 nan 8.360 nan 0.000 0.458 204 E N 0.668 120.860 120.200 -0.012 0.000 2.051 204 E HA -0.114 4.241 4.350 0.008 0.000 0.192 204 E C 2.389 178.958 176.600 -0.051 0.000 0.991 204 E CA 0.540 56.917 56.400 -0.039 0.000 0.799 204 E CB -0.333 29.317 29.700 -0.083 0.000 0.748 204 E HN 0.332 nan 8.360 nan 0.000 0.449 205 I N 1.150 121.688 120.570 -0.052 0.000 2.208 205 I HA -0.289 3.885 4.170 0.008 0.000 0.245 205 I C 2.428 178.545 176.117 -0.001 0.000 1.097 205 I CA 1.212 62.489 61.300 -0.038 0.000 1.363 205 I CB -0.245 37.741 38.000 -0.022 0.000 1.051 205 I HN 0.046 nan 8.210 nan 0.000 0.413 206 K N 0.952 121.358 120.400 0.010 0.000 2.063 206 K HA -0.214 4.111 4.320 0.008 0.000 0.208 206 K C 2.115 178.738 176.600 0.039 0.000 1.048 206 K CA 1.492 57.795 56.287 0.026 0.000 0.928 206 K CB -0.129 32.387 32.500 0.027 0.000 0.713 206 K HN 0.306 nan 8.250 nan 0.000 0.442 207 K N 0.597 121.016 120.400 0.032 0.000 2.063 207 K HA -0.132 4.192 4.320 0.008 0.000 0.208 207 K C 2.102 178.747 176.600 0.076 0.000 1.048 207 K CA 1.380 57.695 56.287 0.048 0.000 0.928 207 K CB -0.193 32.322 32.500 0.024 0.000 0.713 207 K HN 0.145 nan 8.250 nan 0.000 0.442 208 I N 0.901 121.499 120.570 0.048 0.000 2.252 208 I HA -0.264 3.911 4.170 0.008 0.000 0.245 208 I C 2.210 178.407 176.117 0.132 0.000 1.102 208 I CA 1.181 62.536 61.300 0.091 0.000 1.385 208 I CB -0.288 37.726 38.000 0.023 0.000 1.064 208 I HN 0.093 nan 8.210 nan 0.000 0.414 209 I N 0.464 121.081 120.570 0.078 0.000 2.179 209 I HA -0.275 3.900 4.170 0.008 0.000 0.242 209 I C 2.734 178.895 176.117 0.073 0.000 1.088 209 I CA 1.461 62.798 61.300 0.062 0.000 1.357 209 I CB -0.420 37.603 38.000 0.039 0.000 1.051 209 I HN 0.126 nan 8.210 nan 0.000 0.409 210 R N -0.017 120.538 120.500 0.091 0.000 2.075 210 R HA -0.176 4.168 4.340 0.008 0.000 0.232 210 R C 2.361 178.740 176.300 0.132 0.000 1.126 210 R CA 1.587 57.743 56.100 0.093 0.000 0.963 210 R CB -0.546 29.809 30.300 0.093 0.000 0.858 210 R HN 0.225 nan 8.270 nan 0.000 0.435 211 F N 1.519 121.481 119.950 0.019 0.000 2.161 211 F HA -0.145 4.388 4.527 0.009 0.000 0.300 211 F C 1.552 177.363 175.800 0.019 0.000 1.089 211 F CA 1.453 59.467 58.000 0.023 0.000 1.282 211 F CB -0.039 38.974 39.000 0.021 0.000 1.010 211 F HN -0.084 nan 8.300 nan 0.000 0.485 212 L N 0.112 121.322 121.223 -0.020 0.000 2.591 212 L HA 0.064 4.409 4.340 0.008 0.000 0.228 212 L C 0.205 177.023 176.870 -0.087 0.000 1.133 212 L CA 0.356 55.125 54.840 -0.119 0.000 0.880 212 L CB -0.839 41.212 42.059 -0.013 0.000 1.033 212 L HN 0.125 nan 8.230 nan 0.000 0.450 213 E N 0.310 120.479 120.200 -0.053 0.000 2.271 213 E HA -0.165 4.190 4.350 0.008 0.000 0.223 213 E C -0.337 176.253 176.600 -0.018 0.000 1.223 213 E CA 0.361 56.741 56.400 -0.033 0.000 0.704 213 E CB -0.906 28.761 29.700 -0.055 0.000 1.194 213 E HN 0.311 nan 8.360 nan 0.000 0.375 214 K N 0.680 121.079 120.400 -0.002 0.000 2.306 214 K HA 0.503 4.828 4.320 0.008 0.000 0.236 214 K C -0.127 176.479 176.600 0.009 0.000 1.013 214 K CA -0.910 55.378 56.287 0.002 0.000 0.857 214 K CB 1.192 33.695 32.500 0.005 0.000 1.214 214 K HN 0.025 nan 8.250 nan 0.000 0.449 215 N N 1.915 120.619 118.700 0.007 0.000 2.577 215 N HA 0.352 5.097 4.740 0.008 0.000 0.275 215 N C -1.108 174.406 175.510 0.008 0.000 1.091 215 N CA -0.364 52.691 53.050 0.009 0.000 0.843 215 N CB 1.449 39.940 38.487 0.006 0.000 1.295 215 N HN 0.322 nan 8.380 nan 0.000 0.530 216 L N 1.876 123.106 121.223 0.011 0.000 2.385 216 L HA 0.429 4.773 4.340 0.008 0.000 0.273 216 L C 0.353 177.230 176.870 0.011 0.000 0.990 216 L CA -1.134 53.712 54.840 0.009 0.000 0.821 216 L CB 1.730 43.796 42.059 0.010 0.000 1.279 216 L HN 0.458 nan 8.230 nan 0.000 0.412 217 N N 0.054 118.760 118.700 0.009 0.000 2.317 217 N HA 0.019 4.764 4.740 0.008 0.000 0.245 217 N C 0.216 175.733 175.510 0.013 0.000 1.294 217 N CA -0.315 52.741 53.050 0.009 0.000 0.924 217 N CB 0.577 39.068 38.487 0.006 0.000 1.186 217 N HN 0.454 nan 8.380 nan 0.000 0.495 218 D N -0.724 119.683 120.400 0.013 0.000 2.269 218 D HA -0.087 4.558 4.640 0.008 0.000 0.208 218 D C 1.136 177.446 176.300 0.016 0.000 0.963 218 D CA 0.816 54.826 54.000 0.016 0.000 0.864 218 D CB -0.028 40.781 40.800 0.015 0.000 0.936 218 D HN 0.623 nan 8.370 nan 0.000 0.505 219 E N 0.589 120.796 120.200 0.011 0.000 2.031 219 E HA -0.122 4.233 4.350 0.008 0.000 0.193 219 E C 2.404 179.012 176.600 0.014 0.000 0.994 219 E CA 0.553 56.958 56.400 0.010 0.000 0.800 219 E CB -0.067 29.635 29.700 0.003 0.000 0.752 219 E HN 0.317 nan 8.360 nan 0.000 0.447 220 I N 1.045 121.622 120.570 0.012 0.000 2.163 220 I HA -0.292 3.882 4.170 0.008 0.000 0.243 220 I C 2.595 178.728 176.117 0.026 0.000 1.085 220 I CA 0.672 61.980 61.300 0.013 0.000 1.347 220 I CB -0.276 37.727 38.000 0.006 0.000 1.044 220 I HN 0.104 nan 8.210 nan 0.000 0.408 221 L N 0.877 122.117 121.223 0.028 0.000 2.013 221 L HA -0.280 4.065 4.340 0.008 0.000 0.212 221 L C 1.952 178.854 176.870 0.054 0.000 1.073 221 L CA 2.062 56.924 54.840 0.037 0.000 0.753 221 L CB -0.888 41.189 42.059 0.031 0.000 0.890 221 L HN 0.215 nan 8.230 nan 0.000 0.432 222 D N -1.105 119.325 120.400 0.051 0.000 2.178 222 D HA -0.180 4.465 4.640 0.008 0.000 0.202 222 D C 2.306 178.667 176.300 0.101 0.000 0.974 222 D CA 0.929 54.969 54.000 0.067 0.000 0.841 222 D CB -0.120 40.706 40.800 0.043 0.000 0.953 222 D HN 0.352 nan 8.370 nan 0.000 0.478 223 R N 0.460 121.011 120.500 0.085 0.000 2.073 223 R HA -0.031 4.314 4.340 0.008 0.000 0.229 223 R C 2.356 178.750 176.300 0.157 0.000 1.120 223 R CA 0.622 56.793 56.100 0.118 0.000 0.967 223 R CB -0.204 30.131 30.300 0.057 0.000 0.862 223 R HN 0.150 nan 8.270 nan 0.000 0.436 224 I N 0.711 121.347 120.570 0.110 0.000 2.163 224 I HA -0.324 3.850 4.170 0.008 0.000 0.243 224 I C 2.278 178.494 176.117 0.165 0.000 1.085 224 I CA 1.390 62.767 61.300 0.128 0.000 1.347 224 I CB -0.287 37.762 38.000 0.081 0.000 1.044 224 I HN 0.196 nan 8.210 nan 0.000 0.408 225 I N 0.159 120.816 120.570 0.145 0.000 2.163 225 I HA -0.367 3.808 4.170 0.008 0.000 0.243 225 I C 2.731 178.955 176.117 0.178 0.000 1.085 225 I CA 1.842 63.235 61.300 0.154 0.000 1.347 225 I CB -0.564 37.513 38.000 0.127 0.000 1.044 225 I HN 0.297 nan 8.210 nan 0.000 0.408 226 H N -0.085 119.049 119.070 0.107 0.000 2.321 226 H HA -0.280 4.281 4.556 0.008 0.000 0.300 226 H C 2.298 177.693 175.328 0.112 0.000 1.087 226 H CA 2.344 58.448 56.048 0.094 0.000 1.319 226 H CB -0.245 29.562 29.762 0.075 0.000 1.379 226 H HN 0.421 nan 8.280 nan 0.000 0.501 227 H N -0.722 118.295 119.070 -0.089 0.000 2.462 227 H HA -0.017 4.544 4.556 0.008 0.000 0.292 227 H C 1.725 177.008 175.328 -0.075 0.000 1.049 227 H CA 1.870 57.837 56.048 -0.135 0.000 1.334 227 H CB -0.072 29.686 29.762 -0.007 0.000 1.404 227 H HN 0.506 nan 8.280 nan 0.000 0.544 228 T N -1.702 112.865 114.554 0.021 0.000 3.122 228 T HA 0.136 4.491 4.350 0.008 0.000 0.250 228 T C 0.693 175.474 174.700 0.136 0.000 1.067 228 T CA -0.000 62.160 62.100 0.101 0.000 0.966 228 T CB -0.459 68.581 68.868 0.287 0.000 1.002 228 T HN 0.353 nan 8.240 nan 0.000 0.542 229 S N 0.612 116.317 115.700 0.008 0.000 2.579 229 S HA 0.301 4.776 4.470 0.008 0.000 0.275 229 S C 0.754 175.278 174.600 -0.127 0.000 1.345 229 S CA -0.833 57.359 58.200 -0.014 0.000 1.031 229 S CB 0.292 63.486 63.200 -0.011 0.000 0.892 229 S HN 0.215 nan 8.310 nan 0.000 0.529 230 F N 2.149 121.920 119.950 -0.297 0.000 2.161 230 F HA -0.091 4.441 4.527 0.010 0.000 0.300 230 F C 1.976 177.669 175.800 -0.177 0.000 1.089 230 F CA 2.066 59.888 58.000 -0.297 0.000 1.282 230 F CB -0.609 38.209 39.000 -0.303 0.000 1.010 230 F HN 0.736 nan 8.300 nan 0.000 0.485 231 E N -0.259 119.862 120.200 -0.133 0.000 2.153 231 E HA -0.152 4.202 4.350 0.008 0.000 0.194 231 E C 2.244 178.696 176.600 -0.247 0.000 0.988 231 E CA 1.544 57.843 56.400 -0.170 0.000 0.811 231 E CB -0.542 29.138 29.700 -0.033 0.000 0.746 231 E HN 0.341 nan 8.360 nan 0.000 0.466 232 V N 0.333 120.089 119.914 -0.263 0.000 2.379 232 V HA -0.125 4.000 4.120 0.008 0.000 0.243 232 V C 2.126 178.034 176.094 -0.310 0.000 1.035 232 V CA 1.385 63.515 62.300 -0.283 0.000 1.035 232 V CB -0.372 31.222 31.823 -0.382 0.000 0.673 232 V HN 0.262 nan 8.190 nan 0.000 0.457 233 M N 0.721 120.113 119.600 -0.346 0.000 2.159 233 M HA -0.203 4.281 4.480 0.008 0.000 0.263 233 M C 2.301 178.414 176.300 -0.312 0.000 1.063 233 M CA 1.947 57.062 55.300 -0.308 0.000 1.110 233 M CB -0.546 31.911 32.600 -0.239 0.000 1.374 233 M HN 0.457 nan 8.290 nan 0.000 0.411 234 K N -0.370 119.727 120.400 -0.505 0.000 2.152 234 K HA -0.168 4.156 4.320 0.008 0.000 0.206 234 K C 0.577 177.034 176.600 -0.239 0.000 1.048 234 K CA 1.650 57.652 56.287 -0.474 0.000 0.933 234 K CB -0.268 31.740 32.500 -0.820 0.000 0.721 234 K HN 0.251 nan 8.250 nan 0.000 0.447 235 D N 0.718 120.987 120.400 -0.217 0.000 2.340 235 D HA -0.006 4.638 4.640 0.008 0.000 0.217 235 D C -0.409 175.821 176.300 -0.117 0.000 1.081 235 D CA 0.131 54.050 54.000 -0.136 0.000 0.842 235 D CB -0.047 40.683 40.800 -0.115 0.000 0.934 235 D HN 0.184 nan 8.370 nan 0.000 0.511 236 N N 2.115 120.730 118.700 -0.142 0.000 2.415 236 N HA 0.061 4.806 4.740 0.008 0.000 0.246 236 N C -1.701 173.744 175.510 -0.109 0.000 1.078 236 N CA -1.789 51.181 53.050 -0.134 0.000 0.942 236 N CB 1.594 39.974 38.487 -0.178 0.000 1.140 236 N HN -0.123 nan 8.380 nan 0.000 0.501 237 P HA -0.086 nan 4.420 nan 0.000 0.230 237 P C 1.114 178.382 177.300 -0.053 0.000 1.158 237 P CA 0.801 63.888 63.100 -0.022 0.000 0.769 237 P CB 0.406 32.123 31.700 0.029 0.000 0.807 238 L N -0.565 120.498 121.223 -0.267 0.000 2.395 238 L HA -0.023 4.322 4.340 0.008 0.000 0.218 238 L C 2.161 178.838 176.870 -0.322 0.000 1.130 238 L CA 0.939 55.478 54.840 -0.502 0.000 0.826 238 L CB -0.429 41.288 42.059 -0.570 0.000 0.941 238 L HN -0.045 nan 8.230 nan 0.000 0.451 239 V N -4.712 115.078 119.914 -0.207 0.000 3.485 239 V HA 0.167 4.292 4.120 0.008 0.000 0.280 239 V C 1.305 177.342 176.094 -0.095 0.000 1.495 239 V CA 0.274 62.469 62.300 -0.174 0.000 1.018 239 V CB -0.167 31.599 31.823 -0.094 0.000 0.818 239 V HN 0.421 nan 8.190 nan 0.000 0.436 240 N N -0.479 118.203 118.700 -0.030 0.000 2.383 240 N HA 0.004 4.749 4.740 0.008 0.000 0.192 240 N C 0.571 176.227 175.510 0.242 0.000 1.141 240 N CA 0.034 53.154 53.050 0.116 0.000 0.851 240 N CB -0.666 37.861 38.487 0.067 0.000 0.976 240 N HN 0.563 nan 8.380 nan 0.000 0.465 241 Y N -1.213 119.129 120.300 0.070 0.000 4.798 241 Y HA -0.321 4.234 4.550 0.008 0.000 0.237 241 Y C 1.543 177.602 175.900 0.265 0.000 1.017 241 Y CA 1.180 59.372 58.100 0.153 0.000 2.010 241 Y CB -2.610 35.710 38.460 -0.233 0.000 1.582 241 Y HN 0.448 nan 8.280 nan 0.000 0.621 242 T N -2.795 111.826 114.554 0.112 0.000 3.113 242 T HA -0.169 4.185 4.350 0.008 0.000 0.263 242 T C 1.452 176.174 174.700 0.036 0.000 1.143 242 T CA 1.432 63.437 62.100 -0.159 0.000 1.090 242 T CB -0.393 68.319 68.868 -0.261 0.000 0.922 242 T HN 0.732 nan 8.240 nan 0.000 0.521 243 H N 0.610 119.656 119.070 -0.039 0.000 2.548 243 H HA 0.297 4.857 4.556 0.008 0.000 0.268 243 H C 0.699 175.944 175.328 -0.139 0.000 0.975 243 H CA -0.321 55.622 56.048 -0.175 0.000 1.195 243 H CB -0.583 28.916 29.762 -0.438 0.000 1.397 243 H HN 0.345 nan 8.280 nan 0.000 0.572 244 L N 2.318 123.283 121.223 -0.429 0.000 2.436 244 L HA 0.235 4.580 4.340 0.008 0.000 0.265 244 L C -1.878 174.940 176.870 -0.088 0.000 1.168 244 L CA -1.865 52.803 54.840 -0.286 0.000 0.815 244 L CB 0.355 42.345 42.059 -0.116 0.000 1.109 244 L HN 0.029 nan 8.230 nan 0.000 0.462 245 P HA -0.016 nan 4.420 nan 0.000 0.264 245 P C 0.670 177.974 177.300 0.007 0.000 1.183 245 P CA 0.181 63.263 63.100 -0.029 0.000 0.763 245 P CB 0.521 32.204 31.700 -0.028 0.000 0.807 246 T N 1.088 115.655 114.554 0.021 0.000 2.721 246 T HA -0.209 4.146 4.350 0.008 0.000 0.268 246 T C 1.754 176.462 174.700 0.014 0.000 1.038 246 T CA 2.337 64.461 62.100 0.040 0.000 1.145 246 T CB -0.875 68.012 68.868 0.032 0.000 0.858 246 T HN 0.673 nan 8.240 nan 0.000 0.459 247 T N -0.109 114.444 114.554 -0.002 0.000 2.881 247 T HA -0.045 4.310 4.350 0.008 0.000 0.270 247 T C 1.958 176.637 174.700 -0.035 0.000 1.068 247 T CA 1.047 63.137 62.100 -0.016 0.000 1.131 247 T CB -0.597 68.262 68.868 -0.014 0.000 0.871 247 T HN 0.260 nan 8.240 nan 0.000 0.479 248 V N 0.519 120.415 119.914 -0.029 0.000 2.426 248 V HA 0.329 4.454 4.120 0.008 0.000 0.242 248 V C 1.284 177.334 176.094 -0.073 0.000 1.036 248 V CA 0.948 63.224 62.300 -0.040 0.000 1.044 248 V CB -0.353 31.466 31.823 -0.007 0.000 0.688 248 V HN 0.499 nan 8.190 nan 0.000 0.462 249 M N 0.903 120.474 119.600 -0.049 0.000 2.151 249 M HA 0.369 4.854 4.480 0.008 0.000 0.290 249 M C -1.503 174.759 176.300 -0.063 0.000 0.965 249 M CA -0.359 54.872 55.300 -0.114 0.000 0.930 249 M CB 2.112 34.636 32.600 -0.126 0.000 1.560 249 M HN 0.002 nan 8.290 nan 0.000 0.438 250 D N 2.291 122.636 120.400 -0.092 0.000 2.428 250 D HA 0.182 4.827 4.640 0.008 0.000 0.221 250 D C 0.879 177.174 176.300 -0.009 0.000 1.123 250 D CA 0.017 54.015 54.000 -0.003 0.000 0.869 250 D CB 0.544 41.338 40.800 -0.009 0.000 1.032 250 D HN 0.569 nan 8.370 nan 0.000 0.506 251 H N 1.615 120.715 119.070 0.050 0.000 2.545 251 H HA -0.084 4.477 4.556 0.008 0.000 0.282 251 H C 1.845 177.205 175.328 0.054 0.000 1.020 251 H CA 1.018 57.111 56.048 0.075 0.000 1.243 251 H CB 0.371 30.194 29.762 0.101 0.000 1.377 251 H HN 0.428 nan 8.280 nan 0.000 0.581 252 S N 0.932 116.715 115.700 0.139 0.000 2.423 252 S HA -0.092 4.382 4.470 0.008 0.000 0.231 252 S C 1.850 176.485 174.600 0.058 0.000 1.014 252 S CA 0.533 58.785 58.200 0.086 0.000 0.965 252 S CB 0.125 63.364 63.200 0.065 0.000 0.785 252 S HN 0.211 nan 8.310 nan 0.000 0.495 253 K N 1.082 121.503 120.400 0.034 0.000 2.155 253 K HA 0.251 4.576 4.320 0.008 0.000 0.203 253 K C 0.693 177.302 176.600 0.014 0.000 1.052 253 K CA 0.517 56.810 56.287 0.009 0.000 0.948 253 K CB -0.401 32.081 32.500 -0.030 0.000 0.728 253 K HN 0.412 nan 8.250 nan 0.000 0.448 254 S N 0.470 116.183 115.700 0.022 0.000 2.586 254 S HA 0.273 4.747 4.470 0.008 0.000 0.296 254 S C -2.983 171.665 174.600 0.080 0.000 1.120 254 S CA -1.135 57.089 58.200 0.041 0.000 0.927 254 S CB 1.567 64.781 63.200 0.024 0.000 1.114 254 S HN -0.208 nan 8.310 nan 0.000 0.453 255 P HA 0.279 nan 4.420 nan 0.000 0.274 255 P C 0.564 178.032 177.300 0.281 0.000 1.231 255 P CA -0.491 62.779 63.100 0.283 0.000 0.790 255 P CB 0.322 32.175 31.700 0.255 0.000 0.951 256 F N 1.517 121.639 119.950 0.287 0.000 2.113 256 F HA -0.036 4.496 4.527 0.009 0.000 0.297 256 F C 1.285 177.224 175.800 0.231 0.000 1.103 256 F CA 1.276 59.424 58.000 0.246 0.000 1.248 256 F CB 0.016 39.219 39.000 0.337 0.000 0.999 256 F HN 0.061 nan 8.300 nan 0.000 0.475 257 M N 2.186 122.100 119.600 0.524 0.000 3.042 257 M HA 0.074 4.558 4.480 0.008 0.000 0.283 257 M C 1.196 177.742 176.300 0.410 0.000 1.473 257 M CA 0.521 56.075 55.300 0.424 0.000 1.583 257 M CB -0.200 32.506 32.600 0.177 0.000 1.221 257 M HN 0.338 nan 8.290 nan 0.000 0.518 258 R N 1.751 122.396 120.500 0.242 0.000 2.046 258 R HA -0.005 4.340 4.340 0.008 0.000 0.223 258 R C 1.334 177.670 176.300 0.059 0.000 1.179 258 R CA 0.999 57.154 56.100 0.092 0.000 0.952 258 R CB 0.542 30.793 30.300 -0.081 0.000 0.843 258 R HN 0.289 nan 8.270 nan 0.000 0.439 259 K N -1.957 118.335 120.400 -0.179 0.000 2.493 259 K HA 0.199 4.524 4.320 0.008 0.000 0.201 259 K C 0.551 176.544 176.600 -1.012 0.000 1.355 259 K CA 0.864 56.923 56.287 -0.380 0.000 0.953 259 K CB 0.785 33.137 32.500 -0.247 0.000 1.316 259 K HN 0.456 nan 8.250 nan 0.000 0.522 260 G N 2.677 110.910 108.800 -0.946 0.000 2.249 260 G HA2 -0.235 3.730 3.960 0.008 0.000 0.273 260 G HA3 -0.235 3.730 3.960 0.008 0.000 0.273 260 G C -0.083 174.506 174.900 -0.518 0.000 1.036 260 G CA 1.139 45.634 45.100 -1.009 0.000 0.824 260 G HN 0.240 nan 8.290 nan 0.000 0.504 261 T N -0.133 114.258 114.554 -0.272 0.000 2.885 261 T HA 0.756 5.110 4.350 0.008 0.000 0.285 261 T C 0.331 175.066 174.700 0.060 0.000 1.019 261 T CA 0.244 62.278 62.100 -0.110 0.000 1.010 261 T CB 2.012 70.788 68.868 -0.153 0.000 1.022 261 T HN 1.305 nan 8.240 nan 0.000 0.466 262 A N 0.836 123.733 122.820 0.127 0.000 2.301 262 A HA 0.686 5.011 4.320 0.008 0.000 0.298 262 A C 1.301 178.933 177.584 0.080 0.000 1.185 262 A CA 0.239 52.381 52.037 0.174 0.000 0.830 262 A CB -0.403 18.734 19.000 0.228 0.000 1.112 262 A HN 1.538 nan 8.150 nan 0.000 0.508 263 G N 2.254 111.124 108.800 0.117 0.000 2.195 263 G HA2 -0.258 3.706 3.960 0.008 0.000 0.224 263 G HA3 -0.258 3.706 3.960 0.008 0.000 0.224 263 G C 0.683 175.377 174.900 -0.343 0.000 0.990 263 G CA 0.883 45.917 45.100 -0.111 0.000 0.639 263 G HN 0.848 nan 8.290 nan 0.000 0.514 264 D N 0.343 120.666 120.400 -0.128 0.000 2.221 264 D HA -0.104 4.541 4.640 0.008 0.000 0.204 264 D C 2.312 178.576 176.300 -0.060 0.000 0.982 264 D CA 1.829 55.761 54.000 -0.113 0.000 0.857 264 D CB -0.333 40.441 40.800 -0.043 0.000 0.934 264 D HN 0.711 nan 8.370 nan 0.000 0.475 265 W N 1.208 122.469 121.300 -0.065 0.000 2.341 265 W HA -0.189 4.472 4.660 0.002 0.000 0.283 265 W C 1.222 177.737 176.519 -0.007 0.000 1.215 265 W CA 0.593 57.914 57.345 -0.040 0.000 1.211 265 W CB -0.836 28.420 29.460 -0.340 0.000 1.131 265 W HN 0.009 nan 8.180 nan 0.000 0.552 266 K N 0.698 120.488 120.400 -1.017 0.000 2.280 266 K HA -0.134 4.191 4.320 0.008 0.000 0.202 266 K C 1.541 177.886 176.600 -0.426 0.000 1.047 266 K CA 1.338 57.021 56.287 -1.007 0.000 0.942 266 K CB -0.315 31.515 32.500 -1.117 0.000 0.739 266 K HN 0.125 nan 8.250 nan 0.000 0.457 267 N N -0.225 118.236 118.700 -0.399 0.000 2.550 267 N HA -0.078 4.667 4.740 0.008 0.000 0.186 267 N C 0.703 175.776 175.510 -0.728 0.000 1.110 267 N CA 1.094 53.805 53.050 -0.566 0.000 0.912 267 N CB 0.207 38.245 38.487 -0.747 0.000 0.968 267 N HN 0.348 nan 8.380 nan 0.000 0.448 268 Y N -1.549 118.696 120.300 -0.092 0.000 2.572 268 Y HA 0.281 4.836 4.550 0.008 0.000 0.274 268 Y C 0.163 176.086 175.900 0.039 0.000 1.135 268 Y CA -0.673 57.301 58.100 -0.209 0.000 1.230 268 Y CB -0.037 38.049 38.460 -0.624 0.000 1.293 268 Y HN -0.211 nan 8.280 nan 0.000 0.501 269 F N 2.836 122.920 119.950 0.223 0.000 2.543 269 F HA 0.186 4.717 4.527 0.007 0.000 0.375 269 F C 1.210 177.151 175.800 0.235 0.000 1.075 269 F CA -0.794 57.442 58.000 0.394 0.000 1.225 269 F CB 0.303 39.583 39.000 0.467 0.000 1.099 269 F HN -0.089 nan 8.300 nan 0.000 0.561 270 T N 0.215 114.977 114.554 0.347 0.000 2.868 270 T HA 0.208 4.563 4.350 0.008 0.000 0.292 270 T C 1.267 176.114 174.700 0.245 0.000 1.028 270 T CA -0.920 61.312 62.100 0.221 0.000 1.059 270 T CB 1.109 70.067 68.868 0.149 0.000 0.991 270 T HN 0.316 nan 8.240 nan 0.000 0.531 271 V N 2.043 122.058 119.914 0.168 0.000 2.332 271 V HA -0.170 3.955 4.120 0.008 0.000 0.248 271 V C 3.073 179.263 176.094 0.159 0.000 1.055 271 V CA 2.371 64.766 62.300 0.158 0.000 1.038 271 V CB -1.682 30.200 31.823 0.099 0.000 0.651 271 V HN 1.092 nan 8.190 nan 0.000 0.450 272 A N -0.970 121.926 122.820 0.127 0.000 1.877 272 A HA -0.305 4.020 4.320 0.008 0.000 0.216 272 A C 2.185 179.848 177.584 0.133 0.000 1.186 272 A CA 2.042 54.143 52.037 0.107 0.000 0.620 272 A CB -0.530 18.512 19.000 0.071 0.000 0.822 272 A HN 0.608 nan 8.150 nan 0.000 0.443 273 Q N -0.923 118.967 119.800 0.149 0.000 2.135 273 Q HA -0.226 4.119 4.340 0.008 0.000 0.204 273 Q C 2.139 178.344 176.000 0.343 0.000 0.981 273 Q CA 1.596 57.493 55.803 0.156 0.000 0.856 273 Q CB -0.235 28.536 28.738 0.054 0.000 0.902 273 Q HN 0.727 nan 8.270 nan 0.000 0.425 274 N N 0.710 119.668 118.700 0.431 0.000 2.084 274 N HA -0.178 4.567 4.740 0.008 0.000 0.190 274 N C 1.306 176.990 175.510 0.289 0.000 1.030 274 N CA 1.478 54.788 53.050 0.433 0.000 0.849 274 N CB 0.072 38.780 38.487 0.369 0.000 1.012 274 N HN 0.227 nan 8.380 nan 0.000 0.423 275 E N -0.344 119.985 120.200 0.215 0.000 2.110 275 E HA -0.218 4.136 4.350 0.008 0.000 0.193 275 E C 1.687 178.387 176.600 0.166 0.000 0.988 275 E CA 0.996 57.492 56.400 0.161 0.000 0.804 275 E CB -0.045 29.725 29.700 0.116 0.000 0.745 275 E HN 0.208 nan 8.360 nan 0.000 0.458 276 K N 0.998 121.503 120.400 0.174 0.000 2.025 276 K HA -0.149 4.176 4.320 0.008 0.000 0.207 276 K C 1.711 178.429 176.600 0.197 0.000 1.049 276 K CA 1.135 57.507 56.287 0.142 0.000 0.933 276 K CB -0.652 31.909 32.500 0.102 0.000 0.714 276 K HN 0.088 nan 8.250 nan 0.000 0.438 277 F N 1.626 121.664 119.950 0.147 0.000 2.043 277 F HA -0.282 4.249 4.527 0.007 0.000 0.297 277 F C 1.661 177.564 175.800 0.173 0.000 1.121 277 F CA 2.244 60.363 58.000 0.199 0.000 1.199 277 F CB -0.298 38.886 39.000 0.307 0.000 0.968 277 F HN 0.148 nan 8.300 nan 0.000 0.478 278 D N 0.414 121.078 120.400 0.440 0.000 2.133 278 D HA -0.234 4.411 4.640 0.008 0.000 0.195 278 D C 2.285 178.710 176.300 0.208 0.000 0.997 278 D CA 1.522 55.694 54.000 0.287 0.000 0.840 278 D CB -0.713 40.186 40.800 0.164 0.000 0.947 278 D HN 0.416 nan 8.370 nan 0.000 0.452 279 A N 0.409 123.314 122.820 0.141 0.000 1.877 279 A HA -0.133 4.191 4.320 0.008 0.000 0.216 279 A C 2.402 179.999 177.584 0.022 0.000 1.186 279 A CA 0.965 53.047 52.037 0.074 0.000 0.620 279 A CB -0.683 18.348 19.000 0.050 0.000 0.822 279 A HN 0.198 nan 8.150 nan 0.000 0.443 280 I N -2.251 118.310 120.570 -0.015 0.000 2.179 280 I HA -0.265 3.909 4.170 0.008 0.000 0.242 280 I C 2.420 178.410 176.117 -0.212 0.000 1.088 280 I CA 1.756 62.969 61.300 -0.145 0.000 1.357 280 I CB -0.480 37.413 38.000 -0.179 0.000 1.051 280 I HN 0.498 nan 8.210 nan 0.000 0.409 281 Y N 1.547 121.748 120.300 -0.165 0.000 2.081 281 Y HA -0.387 4.169 4.550 0.010 0.000 0.280 281 Y C 2.662 178.554 175.900 -0.013 0.000 1.163 281 Y CA 2.361 60.458 58.100 -0.005 0.000 1.135 281 Y CB -0.220 38.355 38.460 0.191 0.000 0.970 281 Y HN 0.185 nan 8.280 nan 0.000 0.498 282 E N -1.042 119.272 120.200 0.191 0.000 2.058 282 E HA -0.232 4.123 4.350 0.008 0.000 0.194 282 E C 2.022 178.601 176.600 -0.035 0.000 0.997 282 E CA 2.100 58.564 56.400 0.107 0.000 0.801 282 E CB -0.209 29.556 29.700 0.108 0.000 0.746 282 E HN 0.481 nan 8.360 nan 0.000 0.450 283 T N 1.106 115.604 114.554 -0.094 0.000 2.720 283 T HA -0.147 4.208 4.350 0.008 0.000 0.268 283 T C 1.524 176.096 174.700 -0.214 0.000 1.037 283 T CA 1.353 63.369 62.100 -0.139 0.000 1.144 283 T CB -0.144 68.635 68.868 -0.149 0.000 0.864 283 T HN 0.210 nan 8.240 nan 0.000 0.444 284 E N 0.360 120.335 120.200 -0.375 0.000 2.107 284 E HA 0.056 4.411 4.350 0.008 0.000 0.191 284 E C 1.772 178.214 176.600 -0.262 0.000 0.982 284 E CA 0.848 56.975 56.400 -0.454 0.000 0.809 284 E CB -0.017 29.059 29.700 -1.040 0.000 0.756 284 E HN 0.423 nan 8.360 nan 0.000 0.459 285 M N -0.123 119.327 119.600 -0.250 0.000 2.331 285 M HA 0.073 4.558 4.480 0.008 0.000 0.266 285 M C 2.019 178.307 176.300 -0.021 0.000 1.055 285 M CA 0.347 55.558 55.300 -0.147 0.000 1.048 285 M CB -0.121 32.267 32.600 -0.352 0.000 1.460 285 M HN -0.043 nan 8.290 nan 0.000 0.519 286 S N 0.153 115.846 115.700 -0.011 0.000 2.399 286 S HA -0.108 4.366 4.470 0.008 0.000 0.231 286 S C 1.963 176.579 174.600 0.027 0.000 1.022 286 S CA 1.234 59.454 58.200 0.034 0.000 0.983 286 S CB -0.453 62.764 63.200 0.028 0.000 0.803 286 S HN 0.345 nan 8.310 nan 0.000 0.480 287 K N 1.347 121.753 120.400 0.010 0.000 2.365 287 K HA 0.143 4.468 4.320 0.008 0.000 0.197 287 K C 1.336 177.956 176.600 0.033 0.000 1.042 287 K CA 0.865 57.163 56.287 0.019 0.000 0.987 287 K CB -0.518 31.987 32.500 0.009 0.000 0.779 287 K HN 0.895 nan 8.250 nan 0.000 0.484 288 T N -1.595 112.977 114.554 0.030 0.000 2.904 288 T HA 0.482 4.837 4.350 0.008 0.000 0.290 288 T C 0.794 175.495 174.700 0.002 0.000 1.018 288 T CA -0.203 61.914 62.100 0.028 0.000 1.075 288 T CB 1.644 70.512 68.868 0.000 0.000 0.986 288 T HN 0.072 nan 8.240 nan 0.000 0.523 289 A N 2.977 125.783 122.820 -0.023 0.000 2.476 289 A HA 0.468 4.793 4.320 0.008 0.000 0.263 289 A C 0.454 177.901 177.584 -0.228 0.000 1.342 289 A CA -0.567 51.442 52.037 -0.047 0.000 0.926 289 A CB -0.797 18.244 19.000 0.068 0.000 1.019 289 A HN 0.794 nan 8.150 nan 0.000 0.515 290 L N 0.459 121.517 121.223 -0.274 0.000 2.289 290 L HA 0.370 4.715 4.340 0.008 0.000 0.285 290 L C -0.347 176.484 176.870 -0.065 0.000 1.049 290 L CA -0.481 54.168 54.840 -0.319 0.000 0.804 290 L CB 1.428 43.320 42.059 -0.278 0.000 1.195 290 L HN 0.235 nan 8.230 nan 0.000 0.428 291 Q N 4.131 123.832 119.800 -0.166 0.000 2.394 291 Q HA 0.416 4.760 4.340 0.008 0.000 0.261 291 Q C -1.002 174.912 176.000 -0.144 0.000 1.023 291 Q CA -0.249 55.533 55.803 -0.035 0.000 0.720 291 Q CB 1.793 30.492 28.738 -0.065 0.000 1.241 291 Q HN 0.379 nan 8.270 nan 0.000 0.483 292 F N 1.189 121.187 119.950 0.080 0.000 2.382 292 F HA 0.368 4.898 4.527 0.006 0.000 0.331 292 F C 1.166 176.958 175.800 -0.013 0.000 1.121 292 F CA -0.308 57.735 58.000 0.072 0.000 1.183 292 F CB 0.998 40.157 39.000 0.265 0.000 1.207 292 F HN 0.091 nan 8.300 nan 0.000 0.555 293 R N 0.197 120.788 120.500 0.152 0.000 2.428 293 R HA 0.291 4.636 4.340 0.008 0.000 0.294 293 R C 0.599 176.964 176.300 0.108 0.000 1.000 293 R CA -0.115 56.040 56.100 0.092 0.000 0.960 293 R CB 1.318 31.651 30.300 0.054 0.000 1.076 293 R HN 0.780 nan 8.270 nan 0.000 0.475 294 T N -1.979 112.607 114.554 0.055 0.000 3.040 294 T HA 0.069 4.424 4.350 0.008 0.000 0.250 294 T C 0.203 175.076 174.700 0.287 0.000 1.058 294 T CA -0.137 61.996 62.100 0.056 0.000 0.988 294 T CB -0.008 68.752 68.868 -0.180 0.000 0.993 294 T HN 0.752 nan 8.240 nan 0.000 0.519 295 E N 0.146 120.451 120.200 0.174 0.000 2.412 295 E HA 0.598 4.952 4.350 0.008 0.000 0.279 295 E C -1.425 175.226 176.600 0.084 0.000 0.984 295 E CA -1.212 55.266 56.400 0.128 0.000 0.788 295 E CB 1.140 30.892 29.700 0.086 0.000 1.277 295 E HN -0.072 nan 8.360 nan 0.000 0.455 296 I N 0.000 120.608 120.570 0.064 0.000 2.984 296 I HA 0.000 4.175 4.170 0.008 0.000 0.288 296 I CA 0.000 61.329 61.300 0.048 0.000 1.566 296 I CB 0.000 38.033 38.000 0.056 0.000 1.214 296 I HN 0.000 nan 8.210 nan 0.000 0.494