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 1quf_1_A DATA FIRST_RESID 8 DATA SEQUENCE ADVPVNLYRP NAPFIGKVIS NEPLVKEGGI GIVQHIKFDL TGGNLKYIEG DATA SEQUENCE QSIGIIPPGV DKNGKPEKLR LYSIASTRHG DDVDDKTISL CVRQLEYKHP DATA SEQUENCE ESGETVYGVC STYLTHIEPG SEVKITGPVG KEMLLPDDPE ANVIMLATGT DATA SEQUENCE GIAPMRTYLW RMFKDAERAA NPEYQFKGFS WLVFGVPTTP NILYKEELEE DATA SEQUENCE IQQKYPDNFR LTYAISREQK NPQGGRMYIQ DRVAEHADQL WQLIKNEKTH DATA SEQUENCE TYICGLRGME EGIDAALSAA AAKEGVTWSD YQKDLKKAGR WHVETY 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.577 177.584 -0.012 0.000 1.274 8 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 8 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 9 D N -1.447 118.944 120.400 -0.015 0.000 1.068 9 D HA -0.007 4.633 4.640 -0.000 0.000 0.853 9 D C -0.707 175.577 176.300 -0.027 0.000 0.459 9 D CA 0.893 54.880 54.000 -0.021 0.000 1.343 9 D CB 0.115 40.904 40.800 -0.018 0.000 1.269 9 D HN 0.617 nan 8.370 nan 0.000 0.405 10 V N 4.352 124.256 119.914 -0.018 0.000 2.408 10 V HA 0.403 4.523 4.120 -0.000 0.000 0.267 10 V C -1.984 174.104 176.094 -0.010 0.000 1.047 10 V CA -0.892 61.398 62.300 -0.015 0.000 0.937 10 V CB 0.925 32.747 31.823 -0.003 0.000 0.999 10 V HN 0.143 nan 8.190 nan 0.000 0.472 11 P HA 0.328 nan 4.420 nan 0.000 0.276 11 P C -1.018 176.288 177.300 0.010 0.000 1.230 11 P CA 0.000 63.098 63.100 -0.003 0.000 0.776 11 P CB 1.370 33.071 31.700 0.001 0.000 0.888 12 V N -0.594 119.322 119.914 0.002 0.000 2.777 12 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 12 V C -0.161 175.931 176.094 -0.003 0.000 1.112 12 V CA -1.145 61.160 62.300 0.007 0.000 0.917 12 V CB 1.407 33.234 31.823 0.006 0.000 1.018 12 V HN 0.583 nan 8.190 nan 0.000 0.426 13 N N 2.467 121.172 118.700 0.008 0.000 2.705 13 N HA -0.153 4.587 4.740 -0.000 0.000 0.255 13 N C 0.608 176.094 175.510 -0.040 0.000 1.008 13 N CA 0.513 53.565 53.050 0.003 0.000 0.742 13 N CB -0.453 38.034 38.487 -0.001 0.000 0.906 13 N HN 0.676 nan 8.380 nan 0.000 0.541 14 L N -1.485 119.699 121.223 -0.066 0.000 2.376 14 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 14 L C 0.300 176.861 176.870 -0.515 0.000 1.133 14 L CA 1.478 56.168 54.840 -0.250 0.000 0.816 14 L CB -0.602 41.312 42.059 -0.243 0.000 0.933 14 L HN 0.281 nan 8.230 nan 0.000 0.449 15 Y N -0.761 119.549 120.300 0.015 0.000 2.386 15 Y HA 0.522 5.072 4.550 -0.000 0.000 0.334 15 Y C 0.326 176.239 175.900 0.023 0.000 1.002 15 Y CA -0.894 57.227 58.100 0.037 0.000 1.068 15 Y CB 1.448 39.952 38.460 0.073 0.000 1.203 15 Y HN -0.128 nan 8.280 nan 0.000 0.443 16 R N 3.067 123.659 120.500 0.154 0.000 2.873 16 R HA 0.427 4.767 4.340 -0.000 0.000 0.264 16 R C -2.004 174.349 176.300 0.087 0.000 1.026 16 R CA -2.075 54.077 56.100 0.087 0.000 1.002 16 R CB 1.112 31.438 30.300 0.043 0.000 1.174 16 R HN 0.278 nan 8.270 nan 0.000 0.488 17 P HA -0.243 nan 4.420 nan 0.000 0.217 17 P C 0.248 177.568 177.300 0.033 0.000 1.151 17 P CA 1.762 64.883 63.100 0.035 0.000 0.849 17 P CB 0.023 31.735 31.700 0.019 0.000 0.787 18 N N -0.852 117.869 118.700 0.035 0.000 2.309 18 N HA -0.009 4.731 4.740 -0.000 0.000 0.182 18 N C 0.469 176.004 175.510 0.041 0.000 1.018 18 N CA 0.902 53.969 53.050 0.029 0.000 0.876 18 N CB -0.167 38.334 38.487 0.024 0.000 0.972 18 N HN -0.017 nan 8.380 nan 0.000 0.434 19 A N 0.546 123.407 122.820 0.070 0.000 3.156 19 A HA 0.362 4.682 4.320 -0.000 0.000 0.311 19 A C -2.711 174.975 177.584 0.170 0.000 1.129 19 A CA -1.137 50.958 52.037 0.096 0.000 0.809 19 A CB 0.632 19.692 19.000 0.100 0.000 1.257 19 A HN 0.166 nan 8.150 nan 0.000 0.491 20 P HA 0.342 nan 4.420 nan 0.000 0.276 20 P C -0.432 176.856 177.300 -0.019 0.000 1.261 20 P CA -0.407 62.755 63.100 0.103 0.000 0.800 20 P CB 0.720 32.433 31.700 0.022 0.000 1.066 21 F N 1.837 121.535 119.950 -0.420 0.000 2.467 21 F HA 0.205 4.732 4.527 -0.000 0.000 0.362 21 F C 0.332 175.939 175.800 -0.322 0.000 1.090 21 F CA -0.761 56.818 58.000 -0.702 0.000 1.202 21 F CB 0.006 38.293 39.000 -1.187 0.000 1.113 21 F HN 0.048 nan 8.300 nan 0.000 0.541 22 I N 7.125 127.047 120.570 -1.079 0.000 2.260 22 I HA 0.187 4.357 4.170 -0.000 0.000 0.297 22 I C 0.923 176.383 176.117 -1.095 0.000 1.143 22 I CA -0.027 60.819 61.300 -0.755 0.000 1.271 22 I CB -0.656 37.071 38.000 -0.457 0.000 1.461 22 I HN 0.665 nan 8.210 nan 0.000 0.530 23 G N 5.582 113.970 108.800 -0.687 0.000 2.547 23 G HA2 0.417 4.377 3.960 -0.000 0.000 0.291 23 G HA3 0.417 4.377 3.960 -0.000 0.000 0.291 23 G C -0.417 174.456 174.900 -0.046 0.000 1.211 23 G CA -0.546 44.407 45.100 -0.244 0.000 0.950 23 G HN 0.479 nan 8.290 nan 0.000 0.504 24 K N -0.022 120.438 120.400 0.101 0.000 2.426 24 K HA 0.417 4.737 4.320 -0.000 0.000 0.254 24 K C -0.561 176.108 176.600 0.115 0.000 0.936 24 K CA -0.612 55.725 56.287 0.083 0.000 0.801 24 K CB 2.300 34.821 32.500 0.035 0.000 1.139 24 K HN 0.268 nan 8.250 nan 0.000 0.424 25 V N 5.853 125.803 119.914 0.061 0.000 2.673 25 V HA -0.015 4.105 4.120 -0.000 0.000 0.303 25 V C 1.321 177.347 176.094 -0.114 0.000 1.046 25 V CA 0.670 62.897 62.300 -0.123 0.000 1.126 25 V CB 0.639 32.358 31.823 -0.173 0.000 0.934 25 V HN 0.783 nan 8.190 nan 0.000 0.487 26 I N 2.519 122.989 120.570 -0.166 0.000 3.300 26 I HA 0.121 4.291 4.170 -0.000 0.000 0.279 26 I C 0.759 176.810 176.117 -0.110 0.000 1.172 26 I CA 0.624 61.867 61.300 -0.095 0.000 1.431 26 I CB 0.631 38.597 38.000 -0.056 0.000 1.240 26 I HN 0.766 nan 8.210 nan 0.000 0.453 27 S N 0.110 115.707 115.700 -0.172 0.000 2.550 27 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 27 S C -0.978 173.501 174.600 -0.201 0.000 1.145 27 S CA -0.807 57.310 58.200 -0.137 0.000 0.852 27 S CB 2.306 65.468 63.200 -0.064 0.000 1.119 27 S HN 0.110 nan 8.310 nan 0.000 0.465 28 N N 1.424 120.034 118.700 -0.151 0.000 2.607 28 N HA 0.282 5.022 4.740 -0.000 0.000 0.271 28 N C -1.549 173.903 175.510 -0.098 0.000 1.142 28 N CA -0.126 52.823 53.050 -0.169 0.000 0.810 28 N CB 1.187 39.558 38.487 -0.193 0.000 1.306 28 N HN 0.693 nan 8.380 nan 0.000 0.536 29 E N 2.299 122.474 120.200 -0.042 0.000 2.202 29 E HA 0.484 4.834 4.350 -0.000 0.000 0.272 29 E C -2.459 174.136 176.600 -0.009 0.000 0.951 29 E CA -1.824 54.571 56.400 -0.008 0.000 0.813 29 E CB 2.024 31.747 29.700 0.039 0.000 1.151 29 E HN 0.419 nan 8.360 nan 0.000 0.398 30 P HA 0.128 nan 4.420 nan 0.000 0.281 30 P C 0.177 177.451 177.300 -0.043 0.000 1.252 30 P CA -0.366 62.709 63.100 -0.042 0.000 0.778 30 P CB 1.146 32.817 31.700 -0.048 0.000 0.895 31 L N 3.740 124.922 121.223 -0.068 0.000 2.316 31 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 31 L C 0.942 177.752 176.870 -0.101 0.000 1.070 31 L CA 0.838 55.600 54.840 -0.129 0.000 0.820 31 L CB -0.345 41.583 42.059 -0.218 0.000 0.992 31 L HN 0.113 nan 8.230 nan 0.000 0.466 32 V N 2.274 122.147 119.914 -0.069 0.000 2.427 32 V HA 0.150 4.270 4.120 -0.000 0.000 0.268 32 V C 0.607 176.676 176.094 -0.041 0.000 1.046 32 V CA -0.679 61.590 62.300 -0.051 0.000 0.970 32 V CB 0.603 32.405 31.823 -0.034 0.000 1.001 32 V HN 0.141 nan 8.190 nan 0.000 0.476 33 K N 3.538 123.915 120.400 -0.039 0.000 2.155 33 K HA 0.268 4.588 4.320 -0.000 0.000 0.237 33 K C 0.467 177.052 176.600 -0.024 0.000 1.040 33 K CA -0.532 55.738 56.287 -0.029 0.000 0.912 33 K CB 0.694 33.178 32.500 -0.026 0.000 1.137 33 K HN 0.862 nan 8.250 nan 0.000 0.498 34 E N -0.451 119.738 120.200 -0.018 0.000 2.465 34 E HA 0.209 4.559 4.350 -0.000 0.000 0.260 34 E C 0.530 177.121 176.600 -0.016 0.000 0.980 34 E CA 0.295 56.687 56.400 -0.014 0.000 0.927 34 E CB -0.104 29.590 29.700 -0.011 0.000 0.934 34 E HN 0.734 nan 8.360 nan 0.000 0.459 35 G N 2.143 110.936 108.800 -0.013 0.000 2.176 35 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 35 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 35 G C 0.382 175.271 174.900 -0.019 0.000 0.986 35 G CA -0.348 44.743 45.100 -0.014 0.000 0.643 35 G HN 0.947 nan 8.290 nan 0.000 0.522 36 G N -0.623 108.164 108.800 -0.020 0.000 2.488 36 G HA2 0.619 4.579 3.960 -0.000 0.000 0.318 36 G HA3 0.619 4.579 3.960 -0.000 0.000 0.318 36 G C -0.085 174.810 174.900 -0.010 0.000 1.188 36 G CA -0.875 44.210 45.100 -0.024 0.000 0.944 36 G HN 0.332 nan 8.290 nan 0.000 0.495 37 I N 1.763 122.328 120.570 -0.008 0.000 2.301 37 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 37 I C 0.984 177.112 176.117 0.017 0.000 1.046 37 I CA 0.575 61.881 61.300 0.009 0.000 1.282 37 I CB -0.354 37.653 38.000 0.012 0.000 1.409 37 I HN 0.997 nan 8.210 nan 0.000 0.484 38 G N 7.070 115.887 108.800 0.029 0.000 2.483 38 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.521 38 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.521 38 G C -1.081 173.837 174.900 0.030 0.000 1.278 38 G CA -0.978 44.147 45.100 0.042 0.000 0.965 38 G HN 0.437 nan 8.290 nan 0.000 0.504 39 I N 0.125 120.718 120.570 0.038 0.000 2.529 39 I HA 0.486 4.656 4.170 -0.000 0.000 0.284 39 I C -0.378 175.747 176.117 0.014 0.000 1.088 39 I CA -0.835 60.471 61.300 0.011 0.000 1.062 39 I CB 2.045 40.053 38.000 0.012 0.000 1.218 39 I HN 0.434 nan 8.210 nan 0.000 0.442 40 V N 5.918 125.828 119.914 -0.008 0.000 2.525 40 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 40 V C -0.471 175.603 176.094 -0.032 0.000 1.034 40 V CA -0.640 61.659 62.300 -0.001 0.000 0.863 40 V CB 1.895 33.725 31.823 0.012 0.000 0.999 40 V HN 0.567 nan 8.190 nan 0.000 0.423 41 Q N 1.788 121.565 119.800 -0.038 0.000 2.348 41 Q HA 0.482 4.822 4.340 -0.000 0.000 0.271 41 Q C -1.068 174.928 176.000 -0.007 0.000 1.067 41 Q CA -0.837 54.938 55.803 -0.047 0.000 0.839 41 Q CB 2.832 31.505 28.738 -0.108 0.000 1.354 41 Q HN 0.836 nan 8.270 nan 0.000 0.447 42 H N 1.193 120.225 119.070 -0.064 0.000 2.661 42 H HA 0.466 5.022 4.556 -0.000 0.000 0.290 42 H C -0.924 174.341 175.328 -0.104 0.000 1.082 42 H CA -0.223 55.814 56.048 -0.019 0.000 1.234 42 H CB -0.176 29.629 29.762 0.072 0.000 1.387 42 H HN 0.396 nan 8.280 nan 0.000 0.476 43 I N 4.314 124.612 120.570 -0.454 0.000 2.359 43 I HA 0.280 4.450 4.170 -0.000 0.000 0.294 43 I C -0.085 175.584 176.117 -0.747 0.000 0.987 43 I CA -0.756 60.205 61.300 -0.565 0.000 1.225 43 I CB 1.494 39.144 38.000 -0.583 0.000 1.366 43 I HN 0.419 nan 8.210 nan 0.000 0.466 44 K N 5.944 125.930 120.400 -0.689 0.000 2.182 44 K HA 0.647 4.967 4.320 -0.000 0.000 0.262 44 K C -1.629 174.587 176.600 -0.639 0.000 0.957 44 K CA -0.397 55.605 56.287 -0.475 0.000 0.842 44 K CB 1.033 33.426 32.500 -0.178 0.000 1.099 44 K HN 0.365 nan 8.250 nan 0.000 0.438 45 F N 1.727 121.641 119.950 -0.061 0.000 2.520 45 F HA 0.229 4.756 4.527 -0.000 0.000 0.322 45 F C 0.072 175.892 175.800 0.034 0.000 1.103 45 F CA -1.150 56.837 58.000 -0.021 0.000 0.926 45 F CB 1.431 40.414 39.000 -0.028 0.000 1.154 45 F HN 0.469 nan 8.300 nan 0.000 0.453 46 D N 2.048 122.587 120.400 0.232 0.000 2.383 46 D HA 0.165 4.805 4.640 -0.000 0.000 0.252 46 D C 0.197 176.671 176.300 0.289 0.000 1.166 46 D CA 0.211 54.327 54.000 0.194 0.000 0.879 46 D CB 1.158 42.045 40.800 0.144 0.000 1.164 46 D HN 0.383 nan 8.370 nan 0.000 0.462 47 L N 2.949 124.293 121.223 0.201 0.000 2.693 47 L HA 0.125 4.465 4.340 -0.000 0.000 0.235 47 L C 0.790 177.684 176.870 0.040 0.000 1.127 47 L CA 0.226 55.107 54.840 0.069 0.000 0.914 47 L CB -0.451 41.595 42.059 -0.021 0.000 1.193 47 L HN 0.507 nan 8.230 nan 0.000 0.502 48 T N -2.573 112.068 114.554 0.145 0.000 2.930 48 T HA 0.457 4.807 4.350 -0.000 0.000 0.306 48 T C 1.245 176.079 174.700 0.224 0.000 1.045 48 T CA 0.214 62.391 62.100 0.128 0.000 1.134 48 T CB 1.283 70.214 68.868 0.104 0.000 0.961 48 T HN 0.429 nan 8.240 nan 0.000 0.545 49 G N 1.083 109.988 108.800 0.176 0.000 2.218 49 G HA2 0.152 4.112 3.960 -0.000 0.000 0.216 49 G HA3 0.152 4.112 3.960 -0.000 0.000 0.216 49 G C 0.301 175.370 174.900 0.282 0.000 0.994 49 G CA -0.115 45.122 45.100 0.228 0.000 0.637 49 G HN 1.432 nan 8.290 nan 0.000 0.505 50 G N -0.332 108.569 108.800 0.169 0.000 2.975 50 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 50 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 50 G C -0.181 174.717 174.900 -0.003 0.000 1.334 50 G CA 0.168 45.335 45.100 0.112 0.000 0.843 50 G HN 1.009 nan 8.290 nan 0.000 0.548 51 N N -0.873 117.867 118.700 0.068 0.000 2.497 51 N HA 0.224 4.964 4.740 -0.000 0.000 0.284 51 N C -0.434 175.096 175.510 0.034 0.000 1.459 51 N CA -0.432 52.628 53.050 0.017 0.000 0.899 51 N CB 0.994 39.479 38.487 -0.003 0.000 1.316 51 N HN 0.257 nan 8.380 nan 0.000 0.500 52 L N 1.414 122.654 121.223 0.028 0.000 2.342 52 L HA 0.320 4.660 4.340 -0.000 0.000 0.285 52 L C -0.632 176.288 176.870 0.085 0.000 1.095 52 L CA -0.199 54.688 54.840 0.080 0.000 0.843 52 L CB 0.247 42.288 42.059 -0.031 0.000 1.201 52 L HN 0.114 nan 8.230 nan 0.000 0.445 53 K N 4.154 124.604 120.400 0.083 0.000 2.156 53 K HA 0.607 4.927 4.320 -0.000 0.000 0.254 53 K C -1.201 175.476 176.600 0.129 0.000 0.950 53 K CA -0.286 56.025 56.287 0.040 0.000 0.849 53 K CB 1.636 34.112 32.500 -0.040 0.000 1.100 53 K HN 0.429 nan 8.250 nan 0.000 0.434 54 Y N -0.708 119.558 120.300 -0.058 0.000 2.655 54 Y HA 0.750 5.300 4.550 -0.000 0.000 0.336 54 Y C -1.114 174.733 175.900 -0.088 0.000 1.154 54 Y CA -1.393 56.670 58.100 -0.061 0.000 1.055 54 Y CB 0.732 39.159 38.460 -0.055 0.000 1.295 54 Y HN 0.377 nan 8.280 nan 0.000 0.465 55 I N 0.607 121.200 120.570 0.039 0.000 3.264 55 I HA 0.433 4.603 4.170 -0.000 0.000 0.309 55 I C -0.886 175.234 176.117 0.006 0.000 1.099 55 I CA -1.137 60.114 61.300 -0.082 0.000 0.989 55 I CB 1.955 39.904 38.000 -0.085 0.000 1.250 55 I HN 0.746 nan 8.210 nan 0.000 0.478 56 E N 1.146 121.308 120.200 -0.063 0.000 2.344 56 E HA 0.466 4.816 4.350 -0.000 0.000 0.270 56 E C 0.626 177.255 176.600 0.047 0.000 1.021 56 E CA 1.132 57.515 56.400 -0.027 0.000 0.887 56 E CB 0.372 30.052 29.700 -0.034 0.000 0.997 56 E HN 0.760 nan 8.360 nan 0.000 0.429 57 G N 2.354 111.156 108.800 0.003 0.000 2.195 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.246 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.246 57 G C 0.338 175.256 174.900 0.031 0.000 0.984 57 G CA -0.054 45.074 45.100 0.047 0.000 0.633 57 G HN 0.460 nan 8.290 nan 0.000 0.525 58 Q N 0.203 120.018 119.800 0.026 0.000 2.414 58 Q HA 0.669 5.009 4.340 -0.000 0.000 0.206 58 Q C 0.089 176.081 176.000 -0.013 0.000 1.058 58 Q CA 0.421 56.239 55.803 0.025 0.000 1.025 58 Q CB 0.976 29.746 28.738 0.053 0.000 1.196 58 Q HN 0.346 nan 8.270 nan 0.000 0.586 59 S N -0.473 115.215 115.700 -0.021 0.000 2.704 59 S HA 0.780 5.250 4.470 -0.000 0.000 0.296 59 S C -0.775 173.788 174.600 -0.062 0.000 1.138 59 S CA -0.749 57.422 58.200 -0.048 0.000 0.875 59 S CB 1.216 64.388 63.200 -0.046 0.000 1.151 59 S HN 0.552 nan 8.310 nan 0.000 0.500 60 I N -1.880 118.649 120.570 -0.069 0.000 3.006 60 I HA 0.871 5.041 4.170 -0.000 0.000 0.306 60 I C -0.166 175.929 176.117 -0.038 0.000 1.250 60 I CA -1.128 60.129 61.300 -0.071 0.000 0.996 60 I CB 1.736 39.651 38.000 -0.143 0.000 1.261 60 I HN 0.692 nan 8.210 nan 0.000 0.442 61 G N 3.689 112.471 108.800 -0.029 0.000 2.412 61 G HA2 0.729 4.689 3.960 -0.000 0.000 0.318 61 G HA3 0.729 4.689 3.960 -0.000 0.000 0.318 61 G C -0.856 174.044 174.900 -0.000 0.000 1.146 61 G CA -0.563 44.534 45.100 -0.005 0.000 0.882 61 G HN 0.431 nan 8.290 nan 0.000 0.501 62 I N 1.633 122.244 120.570 0.069 0.000 2.447 62 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 62 I C -0.351 175.820 176.117 0.091 0.000 1.023 62 I CA -0.753 60.585 61.300 0.063 0.000 1.083 62 I CB 1.686 39.757 38.000 0.118 0.000 1.245 62 I HN 0.320 nan 8.210 nan 0.000 0.434 63 I N 8.603 129.198 120.570 0.042 0.000 2.304 63 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 63 I C -1.939 174.159 176.117 -0.030 0.000 1.018 63 I CA -1.561 59.744 61.300 0.008 0.000 1.260 63 I CB 1.356 39.346 38.000 -0.016 0.000 1.390 63 I HN 0.264 nan 8.210 nan 0.000 0.475 64 P HA 0.291 nan 4.420 nan 0.000 0.276 64 P C -2.657 174.426 177.300 -0.362 0.000 1.244 64 P CA -1.511 61.394 63.100 -0.325 0.000 0.801 64 P CB 0.387 31.989 31.700 -0.162 0.000 1.006 65 P HA 0.287 nan 4.420 nan 0.000 0.276 65 P C 0.382 177.557 177.300 -0.208 0.000 1.261 65 P CA 0.612 63.518 63.100 -0.324 0.000 0.800 65 P CB 0.175 31.670 31.700 -0.342 0.000 1.066 66 G N -0.959 107.764 108.800 -0.128 0.000 2.728 66 G HA2 0.069 4.029 3.960 -0.000 0.000 0.294 66 G HA3 0.069 4.029 3.960 -0.000 0.000 0.294 66 G C -0.665 174.197 174.900 -0.062 0.000 1.342 66 G CA -0.295 44.754 45.100 -0.085 0.000 0.866 66 G HN 0.715 nan 8.290 nan 0.000 0.534 67 V N -1.872 118.017 119.914 -0.042 0.000 2.919 67 V HA 0.863 4.983 4.120 -0.000 0.000 0.316 67 V C 0.534 176.617 176.094 -0.019 0.000 1.077 67 V CA 0.129 62.412 62.300 -0.028 0.000 0.977 67 V CB 1.755 33.565 31.823 -0.022 0.000 1.039 67 V HN 1.398 nan 8.190 nan 0.000 0.441 68 D N 2.313 122.706 120.400 -0.011 0.000 2.348 68 D HA 0.099 4.739 4.640 -0.000 0.000 0.272 68 D C 1.088 177.389 176.300 0.002 0.000 1.237 68 D CA 0.109 54.109 54.000 -0.001 0.000 1.042 68 D CB 0.289 41.091 40.800 0.004 0.000 1.117 68 D HN 0.774 nan 8.370 nan 0.000 0.548 69 K N -1.169 119.236 120.400 0.008 0.000 2.439 69 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 69 K C 0.484 177.087 176.600 0.004 0.000 1.041 69 K CA 0.541 56.832 56.287 0.008 0.000 0.970 69 K CB -0.251 32.257 32.500 0.014 0.000 0.773 69 K HN 0.146 nan 8.250 nan 0.000 0.479 70 N N 0.485 119.187 118.700 0.003 0.000 2.280 70 N HA 0.051 4.791 4.740 -0.000 0.000 0.192 70 N C 0.875 176.384 175.510 -0.002 0.000 1.109 70 N CA 0.893 53.943 53.050 0.001 0.000 0.855 70 N CB 1.257 39.746 38.487 0.002 0.000 0.974 70 N HN 0.542 nan 8.380 nan 0.000 0.482 71 G N 0.919 109.717 108.800 -0.004 0.000 2.213 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 71 G C 0.040 174.934 174.900 -0.009 0.000 0.991 71 G CA -0.171 44.925 45.100 -0.007 0.000 0.629 71 G HN 0.277 nan 8.290 nan 0.000 0.517 72 K N 1.991 122.386 120.400 -0.008 0.000 2.185 72 K HA 0.428 4.748 4.320 -0.000 0.000 0.271 72 K C -2.208 174.384 176.600 -0.014 0.000 1.013 72 K CA -1.637 54.645 56.287 -0.009 0.000 0.943 72 K CB 1.244 33.740 32.500 -0.006 0.000 0.998 72 K HN 0.098 nan 8.250 nan 0.000 0.468 73 P HA -0.093 nan 4.420 nan 0.000 0.267 73 P C -0.558 176.728 177.300 -0.024 0.000 1.201 73 P CA 0.308 63.393 63.100 -0.024 0.000 0.775 73 P CB 0.496 32.182 31.700 -0.024 0.000 0.854 74 E N 1.475 121.655 120.200 -0.034 0.000 2.316 74 E HA 0.111 4.461 4.350 -0.000 0.000 0.275 74 E C 0.193 176.779 176.600 -0.024 0.000 1.029 74 E CA -0.192 56.190 56.400 -0.029 0.000 0.871 74 E CB 0.815 30.488 29.700 -0.045 0.000 1.022 74 E HN 0.275 nan 8.360 nan 0.000 0.418 75 K N 2.012 122.404 120.400 -0.013 0.000 2.098 75 K HA 0.227 4.547 4.320 -0.000 0.000 0.257 75 K C -0.191 176.406 176.600 -0.005 0.000 0.999 75 K CA -0.698 55.583 56.287 -0.010 0.000 0.924 75 K CB 0.452 32.947 32.500 -0.009 0.000 1.028 75 K HN 0.375 nan 8.250 nan 0.000 0.466 76 L N 0.153 121.372 121.223 -0.005 0.000 2.503 76 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 76 L C -0.510 176.347 176.870 -0.022 0.000 1.252 76 L CA 0.270 55.110 54.840 -0.000 0.000 0.835 76 L CB 0.289 42.344 42.059 -0.007 0.000 1.099 76 L HN 0.442 nan 8.230 nan 0.000 0.516 77 R N 2.041 122.526 120.500 -0.024 0.000 2.561 77 R HA 0.652 4.992 4.340 -0.000 0.000 0.297 77 R C -1.071 175.029 176.300 -0.333 0.000 0.969 77 R CA -0.529 55.467 56.100 -0.174 0.000 0.879 77 R CB 1.586 31.818 30.300 -0.114 0.000 1.178 77 R HN 0.688 nan 8.270 nan 0.000 0.445 78 L N 3.850 124.814 121.223 -0.432 0.000 2.371 78 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 78 L C -0.789 175.646 176.870 -0.724 0.000 1.124 78 L CA -0.291 54.319 54.840 -0.384 0.000 0.816 78 L CB 0.534 42.448 42.059 -0.243 0.000 1.129 78 L HN 0.554 nan 8.230 nan 0.000 0.448 79 Y N 0.430 120.642 120.300 -0.147 0.000 2.421 79 Y HA 0.236 4.786 4.550 0.000 0.000 0.339 79 Y C 0.347 176.164 175.900 -0.138 0.000 0.996 79 Y CA -0.677 57.327 58.100 -0.161 0.000 1.046 79 Y CB 2.122 40.512 38.460 -0.117 0.000 1.226 79 Y HN 0.447 nan 8.280 nan 0.000 0.445 80 S N 3.532 119.234 115.700 0.003 0.000 2.562 80 S HA 0.309 4.779 4.470 -0.000 0.000 0.281 80 S C 0.111 174.687 174.600 -0.040 0.000 1.333 80 S CA -0.449 57.738 58.200 -0.021 0.000 1.052 80 S CB 0.078 63.276 63.200 -0.004 0.000 0.884 80 S HN 0.416 nan 8.310 nan 0.000 0.506 81 I N 2.467 122.981 120.570 -0.094 0.000 2.533 81 I HA 0.089 4.259 4.170 -0.000 0.000 0.284 81 I C 1.186 177.211 176.117 -0.154 0.000 1.109 81 I CA -0.205 61.007 61.300 -0.147 0.000 1.412 81 I CB 0.766 38.647 38.000 -0.198 0.000 1.396 81 I HN 0.799 nan 8.210 nan 0.000 0.543 82 A N 4.687 127.418 122.820 -0.148 0.000 2.178 82 A HA 0.084 4.404 4.320 -0.000 0.000 0.211 82 A C 1.005 178.426 177.584 -0.272 0.000 1.157 82 A CA 0.340 52.257 52.037 -0.200 0.000 0.780 82 A CB -0.166 18.794 19.000 -0.067 0.000 0.828 82 A HN 0.733 nan 8.150 nan 0.000 0.476 83 S N -0.621 114.995 115.700 -0.140 0.000 2.718 83 S HA 0.578 5.048 4.470 -0.000 0.000 0.300 83 S C 0.334 174.947 174.600 0.022 0.000 1.117 83 S CA 0.105 58.264 58.200 -0.068 0.000 1.002 83 S CB 0.987 64.235 63.200 0.078 0.000 1.092 83 S HN 0.526 nan 8.310 nan 0.000 0.542 84 T N -1.135 113.423 114.554 0.006 0.000 2.729 84 T HA 0.288 4.638 4.350 -0.000 0.000 0.298 84 T C 1.580 176.189 174.700 -0.151 0.000 1.013 84 T CA -0.628 61.437 62.100 -0.060 0.000 0.957 84 T CB 0.213 69.040 68.868 -0.068 0.000 1.130 84 T HN 0.836 nan 8.240 nan 0.000 0.526 85 R N 0.283 120.509 120.500 -0.457 0.000 2.152 85 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 85 R C 1.561 177.490 176.300 -0.620 0.000 1.117 85 R CA 1.473 57.071 56.100 -0.838 0.000 0.981 85 R CB -0.953 28.913 30.300 -0.723 0.000 0.870 85 R HN 0.709 nan 8.270 nan 0.000 0.451 86 H N 0.625 119.573 119.070 -0.202 0.000 2.535 86 H HA 0.243 4.799 4.556 0.000 0.000 0.273 86 H C 1.190 176.512 175.328 -0.011 0.000 0.983 86 H CA 0.876 56.867 56.048 -0.095 0.000 1.238 86 H CB 0.054 29.790 29.762 -0.043 0.000 1.412 86 H HN 0.545 nan 8.280 nan 0.000 0.562 87 G N 0.790 109.676 108.800 0.145 0.000 2.712 87 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.683 87 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.683 87 G C -0.008 174.998 174.900 0.178 0.000 1.320 87 G CA -0.067 45.147 45.100 0.190 0.000 0.847 87 G HN 0.191 nan 8.290 nan 0.000 0.553 88 D N -0.075 120.429 120.400 0.174 0.000 2.219 88 D HA 0.021 4.661 4.640 -0.000 0.000 0.205 88 D C 1.572 177.964 176.300 0.153 0.000 0.970 88 D CA 1.465 55.579 54.000 0.190 0.000 0.851 88 D CB 0.076 40.995 40.800 0.199 0.000 0.943 88 D HN 0.465 nan 8.370 nan 0.000 0.488 89 D N -0.013 120.458 120.400 0.119 0.000 2.363 89 D HA 0.030 4.670 4.640 -0.000 0.000 0.214 89 D C 0.255 176.595 176.300 0.067 0.000 1.093 89 D CA -0.059 53.990 54.000 0.083 0.000 0.837 89 D CB 1.112 41.952 40.800 0.067 0.000 0.948 89 D HN -0.154 nan 8.370 nan 0.000 0.507 90 V N 2.733 122.701 119.914 0.091 0.000 5.825 90 V HA -0.249 3.871 4.120 -0.000 0.000 0.234 90 V C 0.439 176.537 176.094 0.006 0.000 0.670 90 V CA 1.409 63.746 62.300 0.062 0.000 0.559 90 V CB -1.573 30.265 31.823 0.024 0.000 0.240 90 V HN 0.386 nan 8.190 nan 0.000 0.545 91 D N -1.778 118.645 120.400 0.038 0.000 2.516 91 D HA 0.198 4.838 4.640 -0.000 0.000 0.241 91 D C 0.424 176.745 176.300 0.035 0.000 1.246 91 D CA 0.319 54.330 54.000 0.019 0.000 0.808 91 D CB 0.270 41.087 40.800 0.029 0.000 1.147 91 D HN 0.424 nan 8.370 nan 0.000 0.527 92 D N 0.443 120.886 120.400 0.071 0.000 3.012 92 D HA -0.173 4.467 4.640 -0.000 0.000 0.222 92 D C 0.708 177.044 176.300 0.060 0.000 1.167 92 D CA 0.929 54.969 54.000 0.066 0.000 0.854 92 D CB -1.026 39.805 40.800 0.050 0.000 1.107 92 D HN 0.456 nan 8.370 nan 0.000 0.421 93 K N -1.019 119.428 120.400 0.078 0.000 2.391 93 K HA 0.134 4.454 4.320 -0.000 0.000 0.197 93 K C 0.984 177.651 176.600 0.111 0.000 1.087 93 K CA 0.823 57.158 56.287 0.080 0.000 1.012 93 K CB 1.086 33.626 32.500 0.067 0.000 0.925 93 K HN 0.359 nan 8.250 nan 0.000 0.547 94 T N -1.940 112.700 114.554 0.144 0.000 2.864 94 T HA 0.659 5.009 4.350 -0.000 0.000 0.289 94 T C -0.914 173.929 174.700 0.237 0.000 1.082 94 T CA -0.826 61.373 62.100 0.166 0.000 1.009 94 T CB 1.849 70.793 68.868 0.126 0.000 1.234 94 T HN 0.039 nan 8.240 nan 0.000 0.526 95 I N 0.325 121.000 120.570 0.174 0.000 2.722 95 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 95 I C -1.139 175.027 176.117 0.081 0.000 1.161 95 I CA -0.396 60.926 61.300 0.037 0.000 1.032 95 I CB 2.218 40.065 38.000 -0.254 0.000 1.244 95 I HN 0.848 nan 8.210 nan 0.000 0.421 96 S N 6.274 121.961 115.700 -0.022 0.000 2.599 96 S HA 0.776 5.246 4.470 -0.000 0.000 0.294 96 S C -1.070 173.453 174.600 -0.129 0.000 1.094 96 S CA -0.653 57.482 58.200 -0.109 0.000 0.931 96 S CB 2.064 65.128 63.200 -0.226 0.000 1.093 96 S HN 0.451 nan 8.310 nan 0.000 0.488 97 L N 0.759 121.869 121.223 -0.189 0.000 2.393 97 L HA 0.623 4.963 4.340 -0.000 0.000 0.260 97 L C -1.025 175.761 176.870 -0.140 0.000 1.002 97 L CA -0.777 53.998 54.840 -0.109 0.000 0.818 97 L CB 2.072 44.115 42.059 -0.027 0.000 1.369 97 L HN 0.749 nan 8.230 nan 0.000 0.412 98 C N 3.064 122.364 119.300 0.000 0.000 2.409 98 C HA 0.665 5.125 4.460 -0.000 0.000 0.297 98 C C -0.316 174.709 174.990 0.059 0.000 1.083 98 C CA -0.366 58.715 59.018 0.104 0.000 1.515 98 C CB -0.359 27.523 27.740 0.238 0.000 1.869 98 C HN 0.472 nan 8.230 nan 0.000 0.413 99 V N 6.903 126.802 119.914 -0.024 0.000 2.370 99 V HA 0.531 4.651 4.120 -0.000 0.000 0.283 99 V C 0.337 176.445 176.094 0.024 0.000 1.023 99 V CA -0.424 61.850 62.300 -0.044 0.000 0.857 99 V CB 1.213 32.883 31.823 -0.255 0.000 0.985 99 V HN 0.776 nan 8.190 nan 0.000 0.443 100 R N 4.040 124.603 120.500 0.105 0.000 2.368 100 R HA 0.338 4.678 4.340 -0.000 0.000 0.302 100 R C -0.099 176.285 176.300 0.139 0.000 1.002 100 R CA -0.550 55.620 56.100 0.116 0.000 0.929 100 R CB 1.203 31.593 30.300 0.150 0.000 1.073 100 R HN 0.857 nan 8.270 nan 0.000 0.464 101 Q N 4.785 124.665 119.800 0.132 0.000 2.300 101 Q HA 0.045 4.385 4.340 -0.000 0.000 0.262 101 Q C -0.544 175.576 176.000 0.200 0.000 1.109 101 Q CA -0.408 55.503 55.803 0.181 0.000 0.905 101 Q CB 0.597 29.460 28.738 0.208 0.000 1.280 101 Q HN 0.482 nan 8.270 nan 0.000 0.426 102 L N 4.290 125.642 121.223 0.216 0.000 2.499 102 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 102 L C -0.743 176.246 176.870 0.198 0.000 1.195 102 L CA 1.134 56.106 54.840 0.220 0.000 0.882 102 L CB 0.648 42.852 42.059 0.242 0.000 1.133 102 L HN 0.796 nan 8.230 nan 0.000 0.483 103 E N 4.127 124.430 120.200 0.171 0.000 2.354 103 E HA 0.409 4.759 4.350 -0.000 0.000 0.283 103 E C -2.117 174.547 176.600 0.107 0.000 0.938 103 E CA -0.687 55.705 56.400 -0.013 0.000 0.777 103 E CB 1.389 31.060 29.700 -0.049 0.000 1.222 103 E HN 0.561 nan 8.360 nan 0.000 0.423 104 Y N -0.560 119.663 120.300 -0.127 0.000 2.399 104 Y HA 0.601 5.151 4.550 0.000 0.000 0.327 104 Y C -0.739 175.099 175.900 -0.104 0.000 1.111 104 Y CA -1.095 56.956 58.100 -0.082 0.000 1.047 104 Y CB 0.296 38.729 38.460 -0.045 0.000 1.259 104 Y HN 0.399 nan 8.280 nan 0.000 0.434 105 K N 1.151 121.579 120.400 0.047 0.000 2.310 105 K HA 0.539 4.859 4.320 -0.000 0.000 0.290 105 K C 0.295 176.939 176.600 0.075 0.000 1.077 105 K CA 0.305 56.587 56.287 -0.009 0.000 0.922 105 K CB -1.620 30.877 32.500 -0.006 0.000 1.057 105 K HN 2.318 nan 8.250 nan 0.000 0.479 106 H N 1.842 120.948 119.070 0.061 0.000 2.645 106 H HA -0.106 4.450 4.556 -0.000 0.000 0.260 106 H C -0.831 174.574 175.328 0.128 0.000 0.731 106 H CA 0.371 56.480 56.048 0.101 0.000 1.174 106 H CB -1.329 28.454 29.762 0.037 0.000 1.233 106 H HN 0.743 nan 8.280 nan 0.000 0.494 107 P HA 0.245 nan 4.420 nan 0.000 0.231 107 P C 0.971 178.299 177.300 0.047 0.000 1.168 107 P CA 2.504 65.650 63.100 0.078 0.000 0.779 107 P CB 0.613 32.360 31.700 0.079 0.000 0.844 108 E N -1.135 119.094 120.200 0.048 0.000 2.628 108 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 108 E C 0.788 177.402 176.600 0.024 0.000 1.118 108 E CA 0.567 56.985 56.400 0.030 0.000 1.989 108 E CB -0.467 29.247 29.700 0.024 0.000 2.738 108 E HN 0.407 nan 8.360 nan 0.000 1.053 109 S N -1.550 114.165 115.700 0.024 0.000 2.541 109 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 109 S C 1.012 175.616 174.600 0.006 0.000 1.133 109 S CA 0.091 58.300 58.200 0.014 0.000 0.876 109 S CB 1.558 nan 63.200 nan 0.000 1.105 109 S HN 1.971 nan 8.310 nan 0.000 0.470 110 G N -0.654 108.145 108.800 -0.003 0.000 2.205 110 G HA2 0.564 4.524 3.960 -0.000 0.000 0.180 110 G HA3 0.564 4.524 3.960 -0.000 0.000 0.180 110 G C 0.755 175.639 174.900 -0.027 0.000 1.004 110 G CA 1.381 46.474 45.100 -0.011 0.000 0.670 110 G HN 2.679 nan 8.290 nan 0.000 0.496 111 E N -1.764 118.417 120.200 -0.031 0.000 4.084 111 E HA 0.331 4.681 4.350 -0.000 0.000 0.203 111 E C 1.467 177.996 176.600 -0.119 0.000 1.440 111 E CA 1.885 58.254 56.400 -0.052 0.000 2.282 111 E CB -2.197 27.482 29.700 -0.035 0.000 2.102 111 E HN 2.505 nan 8.360 nan 0.000 0.497 112 T N -0.169 114.291 114.554 -0.156 0.000 2.849 112 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 112 T C 0.709 175.117 174.700 -0.487 0.000 1.010 112 T CA 0.836 62.738 62.100 -0.330 0.000 1.161 112 T CB -0.384 68.283 68.868 -0.336 0.000 0.989 112 T HN 1.776 nan 8.240 nan 0.000 0.523 113 V N 3.459 122.934 119.914 -0.732 0.000 2.667 113 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 113 V C -0.969 174.618 176.094 -0.845 0.000 1.048 113 V CA -0.952 60.905 62.300 -0.739 0.000 0.928 113 V CB 1.477 32.719 31.823 -0.968 0.000 1.004 113 V HN 0.803 nan 8.190 nan 0.000 0.444 114 Y N 1.056 121.226 120.300 -0.216 0.000 2.364 114 Y HA 0.648 5.198 4.550 0.000 0.000 0.340 114 Y C 0.912 176.806 175.900 -0.010 0.000 0.975 114 Y CA -0.499 57.549 58.100 -0.086 0.000 1.089 114 Y CB 1.763 40.191 38.460 -0.053 0.000 1.192 114 Y HN 0.794 nan 8.280 nan 0.000 0.454 115 G N 1.533 110.455 108.800 0.205 0.000 2.432 115 G HA2 0.267 4.227 3.960 -0.000 0.000 0.239 115 G HA3 0.267 4.227 3.960 -0.000 0.000 0.239 115 G C 0.755 175.767 174.900 0.187 0.000 1.291 115 G CA -0.433 44.791 45.100 0.206 0.000 0.863 115 G HN 0.617 nan 8.290 nan 0.000 0.560 116 V N 2.037 122.042 119.914 0.152 0.000 2.216 116 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 116 V C 2.959 179.155 176.094 0.170 0.000 1.044 116 V CA 2.140 64.515 62.300 0.125 0.000 0.995 116 V CB -1.078 30.791 31.823 0.077 0.000 0.633 116 V HN 0.894 nan 8.190 nan 0.000 0.446 117 C N 0.936 120.351 119.300 0.193 0.000 2.425 117 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 117 C C 3.364 178.539 174.990 0.308 0.000 1.280 117 C CA 1.359 60.549 59.018 0.286 0.000 1.744 117 C CB -1.197 26.721 27.740 0.297 0.000 1.989 117 C HN 0.815 nan 8.230 nan 0.000 0.491 118 S N -0.485 115.378 115.700 0.272 0.000 2.402 118 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 118 S C 1.610 176.316 174.600 0.177 0.000 1.021 118 S CA 2.090 60.414 58.200 0.207 0.000 0.974 118 S CB -0.928 62.415 63.200 0.239 0.000 0.800 118 S HN 0.674 nan 8.310 nan 0.000 0.484 119 T N 0.942 115.626 114.554 0.217 0.000 2.896 119 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 119 T C 1.455 176.299 174.700 0.240 0.000 1.050 119 T CA 1.161 63.396 62.100 0.225 0.000 1.140 119 T CB -0.571 68.371 68.868 0.122 0.000 0.877 119 T HN 0.580 nan 8.240 nan 0.000 0.457 120 Y N 2.028 122.377 120.300 0.082 0.000 2.128 120 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 120 Y C 1.853 177.794 175.900 0.069 0.000 1.154 120 Y CA 1.022 59.157 58.100 0.058 0.000 1.149 120 Y CB -0.685 37.800 38.460 0.042 0.000 0.976 120 Y HN 0.125 nan 8.280 nan 0.000 0.505 121 L N -0.247 120.875 121.223 -0.168 0.000 2.072 121 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 121 L C 2.495 179.246 176.870 -0.199 0.000 1.079 121 L CA 1.759 56.410 54.840 -0.315 0.000 0.752 121 L CB -0.864 41.052 42.059 -0.239 0.000 0.906 121 L HN 0.380 nan 8.230 nan 0.000 0.436 122 T N -4.660 109.843 114.554 -0.085 0.000 3.051 122 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 122 T C 1.009 175.520 174.700 -0.316 0.000 1.127 122 T CA 1.018 63.028 62.100 -0.150 0.000 1.107 122 T CB -0.358 68.461 68.868 -0.083 0.000 0.898 122 T HN 0.376 nan 8.240 nan 0.000 0.517 123 H N -0.843 118.160 119.070 -0.113 0.000 2.785 123 H HA 0.510 5.066 4.556 -0.000 0.000 0.268 123 H C -0.199 175.056 175.328 -0.122 0.000 1.153 123 H CA -1.032 54.958 56.048 -0.096 0.000 1.111 123 H CB 0.147 29.869 29.762 -0.066 0.000 1.633 123 H HN 0.255 nan 8.280 nan 0.000 0.576 124 I N 2.105 122.596 120.570 -0.131 0.000 2.634 124 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 124 I C 0.122 176.162 176.117 -0.130 0.000 1.124 124 I CA -0.176 61.013 61.300 -0.185 0.000 1.417 124 I CB 0.439 38.233 38.000 -0.343 0.000 1.396 124 I HN 0.120 nan 8.210 nan 0.000 0.571 125 E N 7.881 128.030 120.200 -0.085 0.000 2.214 125 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 125 E C -2.355 174.198 176.600 -0.078 0.000 0.977 125 E CA -1.919 54.440 56.400 -0.070 0.000 0.827 125 E CB 0.780 30.460 29.700 -0.034 0.000 1.130 125 E HN 0.357 nan 8.360 nan 0.000 0.394 126 P HA 0.037 nan 4.420 nan 0.000 0.266 126 P C 0.624 177.897 177.300 -0.045 0.000 1.195 126 P CA 0.942 63.997 63.100 -0.076 0.000 0.768 126 P CB 0.458 32.118 31.700 -0.066 0.000 0.838 127 G N 1.018 109.797 108.800 -0.035 0.000 2.194 127 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.236 127 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.236 127 G C 0.408 175.304 174.900 -0.007 0.000 0.987 127 G CA -0.148 44.943 45.100 -0.016 0.000 0.635 127 G HN 0.575 nan 8.290 nan 0.000 0.520 128 S N 1.050 116.746 115.700 -0.006 0.000 2.565 128 S HA 0.470 4.940 4.470 -0.000 0.000 0.276 128 S C 0.227 174.848 174.600 0.034 0.000 1.326 128 S CA -0.247 57.963 58.200 0.016 0.000 1.045 128 S CB 1.180 64.390 63.200 0.016 0.000 0.918 128 S HN 0.441 nan 8.310 nan 0.000 0.505 129 E N 1.465 121.685 120.200 0.033 0.000 2.227 129 E HA 0.440 4.790 4.350 -0.000 0.000 0.282 129 E C -0.937 175.696 176.600 0.055 0.000 1.015 129 E CA -0.541 55.865 56.400 0.011 0.000 0.823 129 E CB 1.118 30.797 29.700 -0.035 0.000 1.081 129 E HN 0.261 nan 8.360 nan 0.000 0.396 130 V N 2.580 122.510 119.914 0.026 0.000 2.769 130 V HA 0.312 4.432 4.120 -0.000 0.000 0.312 130 V C -0.436 175.614 176.094 -0.073 0.000 1.061 130 V CA -1.184 61.145 62.300 0.048 0.000 0.931 130 V CB 1.903 33.757 31.823 0.053 0.000 1.010 130 V HN 0.516 nan 8.190 nan 0.000 0.433 131 K N 3.315 123.690 120.400 -0.043 0.000 2.267 131 K HA 0.614 4.934 4.320 -0.000 0.000 0.282 131 K C -0.881 175.665 176.600 -0.089 0.000 1.078 131 K CA 0.197 56.435 56.287 -0.080 0.000 0.903 131 K CB 0.398 32.871 32.500 -0.045 0.000 1.111 131 K HN 0.552 nan 8.250 nan 0.000 0.475 132 I N 2.963 123.466 120.570 -0.111 0.000 2.406 132 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 132 I C 0.828 176.935 176.117 -0.017 0.000 0.999 132 I CA -0.602 60.636 61.300 -0.103 0.000 1.124 132 I CB 1.876 39.797 38.000 -0.132 0.000 1.289 132 I HN 0.685 nan 8.210 nan 0.000 0.441 133 T N 2.107 116.666 114.554 0.008 0.000 2.861 133 T HA 0.842 5.192 4.350 -0.000 0.000 0.265 133 T C 0.634 175.379 174.700 0.074 0.000 1.104 133 T CA -0.057 62.092 62.100 0.082 0.000 0.987 133 T CB 0.873 69.775 68.868 0.056 0.000 2.051 133 T HN 1.055 nan 8.240 nan 0.000 0.570 134 G N 1.461 110.298 108.800 0.062 0.000 2.796 134 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.226 134 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.226 134 G C -2.920 172.027 174.900 0.079 0.000 1.381 134 G CA -0.427 44.698 45.100 0.042 0.000 0.867 134 G HN 0.839 nan 8.290 nan 0.000 0.552 135 P HA 0.522 nan 4.420 nan 0.000 0.274 135 P C -0.367 176.948 177.300 0.024 0.000 1.237 135 P CA -0.221 62.900 63.100 0.034 0.000 0.793 135 P CB 1.423 33.167 31.700 0.074 0.000 0.977 136 V N 0.329 120.250 119.914 0.012 0.000 2.789 136 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 136 V C 0.198 176.304 176.094 0.019 0.000 1.073 136 V CA -0.003 62.304 62.300 0.012 0.000 0.921 136 V CB 1.364 33.186 31.823 -0.002 0.000 1.009 136 V HN 1.066 nan 8.190 nan 0.000 0.426 137 G N 3.276 112.093 108.800 0.028 0.000 3.225 137 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 137 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 137 G C -0.556 174.377 174.900 0.054 0.000 1.105 137 G CA -0.313 44.813 45.100 0.044 0.000 0.831 137 G HN 0.747 nan 8.290 nan 0.000 0.578 138 K N 0.439 120.879 120.400 0.067 0.000 2.483 138 K HA 0.175 4.495 4.320 -0.000 0.000 0.206 138 K C 1.339 178.011 176.600 0.121 0.000 1.086 138 K CA 0.234 56.567 56.287 0.077 0.000 1.052 138 K CB 1.015 33.550 32.500 0.059 0.000 0.904 138 K HN 0.421 nan 8.250 nan 0.000 0.557 139 E N 0.454 120.736 120.200 0.137 0.000 2.400 139 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 139 E C 0.879 177.662 176.600 0.306 0.000 1.012 139 E CA 0.785 57.305 56.400 0.200 0.000 0.875 139 E CB 0.476 30.265 29.700 0.149 0.000 0.859 139 E HN -0.005 nan 8.360 nan 0.000 0.498 140 M N 1.286 121.018 119.600 0.221 0.000 2.778 140 M HA 0.283 4.763 4.480 -0.000 0.000 0.359 140 M C -0.749 175.632 176.300 0.135 0.000 1.216 140 M CA -0.168 55.272 55.300 0.233 0.000 0.935 140 M CB 0.178 32.911 32.600 0.222 0.000 1.330 140 M HN -0.004 nan 8.290 nan 0.000 0.516 141 L N 0.857 122.129 121.223 0.081 0.000 2.371 141 L HA 0.356 4.696 4.340 -0.000 0.000 0.272 141 L C 0.087 176.863 176.870 -0.157 0.000 1.124 141 L CA -0.766 54.066 54.840 -0.013 0.000 0.816 141 L CB 0.476 42.554 42.059 0.032 0.000 1.129 141 L HN 0.088 nan 8.230 nan 0.000 0.448 142 L N 5.779 126.816 121.223 -0.310 0.000 2.305 142 L HA 0.426 4.766 4.340 -0.000 0.000 0.281 142 L C -1.904 174.789 176.870 -0.296 0.000 1.085 142 L CA -1.370 53.191 54.840 -0.464 0.000 0.813 142 L CB 0.386 42.088 42.059 -0.596 0.000 1.157 142 L HN 0.366 nan 8.230 nan 0.000 0.436 143 P HA 0.042 nan 4.420 nan 0.000 0.267 143 P C -0.489 176.745 177.300 -0.110 0.000 1.200 143 P CA -0.075 62.900 63.100 -0.207 0.000 0.772 143 P CB 0.681 32.156 31.700 -0.374 0.000 0.855 144 D N -0.187 120.186 120.400 -0.045 0.000 2.310 144 D HA -0.090 4.550 4.640 -0.000 0.000 0.212 144 D C 0.351 176.749 176.300 0.163 0.000 0.965 144 D CA 1.036 55.040 54.000 0.006 0.000 0.879 144 D CB 0.084 40.888 40.800 0.007 0.000 0.921 144 D HN 0.446 nan 8.370 nan 0.000 0.510 145 D N 1.565 122.048 120.400 0.137 0.000 2.346 145 D HA 0.003 4.643 4.640 -0.000 0.000 0.260 145 D C -1.262 175.163 176.300 0.209 0.000 1.252 145 D CA -1.515 52.571 54.000 0.143 0.000 0.895 145 D CB 1.831 42.687 40.800 0.094 0.000 1.097 145 D HN 0.048 nan 8.370 nan 0.000 0.489 146 P HA -0.077 nan 4.420 nan 0.000 0.226 146 P C 0.427 177.602 177.300 -0.209 0.000 1.153 146 P CA 0.760 63.793 63.100 -0.111 0.000 0.777 146 P CB 0.488 32.045 31.700 -0.238 0.000 0.794 147 E N -0.426 119.708 120.200 -0.111 0.000 2.465 147 E HA 0.245 4.595 4.350 -0.000 0.000 0.191 147 E C 0.757 177.323 176.600 -0.057 0.000 1.053 147 E CA -0.272 56.040 56.400 -0.146 0.000 0.869 147 E CB 0.283 29.939 29.700 -0.074 0.000 0.977 147 E HN 0.202 nan 8.360 nan 0.000 0.483 148 A N 1.578 124.426 122.820 0.046 0.000 2.332 148 A HA 0.271 4.591 4.320 -0.000 0.000 0.258 148 A C 0.184 177.910 177.584 0.236 0.000 1.087 148 A CA -0.450 51.681 52.037 0.155 0.000 0.802 148 A CB 0.440 19.539 19.000 0.165 0.000 1.042 148 A HN 0.008 nan 8.150 nan 0.000 0.489 149 N N -0.546 118.324 118.700 0.283 0.000 2.456 149 N HA 0.504 5.244 4.740 -0.000 0.000 0.296 149 N C -1.128 174.611 175.510 0.383 0.000 1.102 149 N CA -0.281 52.987 53.050 0.364 0.000 0.924 149 N CB 1.827 40.523 38.487 0.348 0.000 1.186 149 N HN 0.660 nan 8.380 nan 0.000 0.492 150 V N 2.105 122.247 119.914 0.379 0.000 2.567 150 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 150 V C -1.011 175.255 176.094 0.287 0.000 1.047 150 V CA -0.725 61.773 62.300 0.329 0.000 0.880 150 V CB 0.680 32.652 31.823 0.249 0.000 1.009 150 V HN 0.532 nan 8.190 nan 0.000 0.429 151 I N 7.441 128.184 120.570 0.288 0.000 2.312 151 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 151 I C 0.091 176.337 176.117 0.216 0.000 1.031 151 I CA -0.126 61.302 61.300 0.214 0.000 1.293 151 I CB 1.494 39.581 38.000 0.147 0.000 1.403 151 I HN 0.548 nan 8.210 nan 0.000 0.484 152 M N 7.752 127.468 119.600 0.194 0.000 2.066 152 M HA 0.423 4.903 4.480 -0.000 0.000 0.340 152 M C -0.850 175.508 176.300 0.097 0.000 1.053 152 M CA -0.232 55.179 55.300 0.186 0.000 0.983 152 M CB 1.247 33.959 32.600 0.187 0.000 1.520 152 M HN 0.396 nan 8.290 nan 0.000 0.428 153 L N 3.700 124.964 121.223 0.069 0.000 2.335 153 L HA 0.733 5.073 4.340 -0.000 0.000 0.268 153 L C -0.123 176.798 176.870 0.084 0.000 1.037 153 L CA -0.550 54.320 54.840 0.050 0.000 0.895 153 L CB 0.581 42.644 42.059 0.008 0.000 1.266 153 L HN 0.756 nan 8.230 nan 0.000 0.439 154 A N 1.901 124.799 122.820 0.129 0.000 2.356 154 A HA 0.925 5.245 4.320 -0.000 0.000 0.323 154 A C -0.109 177.688 177.584 0.355 0.000 1.119 154 A CA -0.485 51.644 52.037 0.154 0.000 0.790 154 A CB 1.633 20.616 19.000 -0.029 0.000 1.273 154 A HN 0.525 nan 8.150 nan 0.000 0.452 155 T N -0.963 113.777 114.554 0.310 0.000 2.928 155 T HA 0.638 4.988 4.350 -0.000 0.000 0.296 155 T C 0.659 175.563 174.700 0.340 0.000 1.000 155 T CA 0.358 62.651 62.100 0.322 0.000 0.989 155 T CB 0.839 69.795 68.868 0.147 0.000 1.005 155 T HN 2.605 nan 8.240 nan 0.000 0.442 156 G N 3.626 112.683 108.800 0.428 0.000 2.629 156 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.313 156 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.313 156 G C 1.208 176.347 174.900 0.398 0.000 1.217 156 G CA 1.512 46.823 45.100 0.351 0.000 0.994 156 G HN 1.965 nan 8.290 nan 0.000 0.549 157 T N -0.583 114.148 114.554 0.295 0.000 3.072 157 T HA 0.278 4.628 4.350 -0.000 0.000 0.266 157 T C 2.255 177.114 174.700 0.264 0.000 1.127 157 T CA 1.519 63.789 62.100 0.283 0.000 1.107 157 T CB -0.283 68.769 68.868 0.307 0.000 0.910 157 T HN 1.722 nan 8.240 nan 0.000 0.513 158 G N 0.945 109.888 108.800 0.238 0.000 2.882 158 G HA2 0.089 4.049 3.960 -0.000 0.000 0.206 158 G HA3 0.089 4.049 3.960 -0.000 0.000 0.206 158 G C 1.133 176.043 174.900 0.017 0.000 1.155 158 G CA 0.105 45.293 45.100 0.146 0.000 0.800 158 G HN 0.559 nan 8.290 nan 0.000 0.524 159 I N 0.582 121.136 120.570 -0.028 0.000 2.716 159 I HA 0.207 4.377 4.170 -0.000 0.000 0.259 159 I C 2.764 178.759 176.117 -0.203 0.000 1.172 159 I CA 0.978 62.118 61.300 -0.266 0.000 1.478 159 I CB -0.003 37.756 38.000 -0.401 0.000 1.104 159 I HN 0.142 nan 8.210 nan 0.000 0.439 160 A N 2.487 125.261 122.820 -0.077 0.000 1.881 160 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 160 A C 0.101 177.482 177.584 -0.337 0.000 1.215 160 A CA 2.568 54.518 52.037 -0.145 0.000 0.648 160 A CB -2.469 16.514 19.000 -0.027 0.000 0.832 160 A HN 0.450 nan 8.150 nan 0.000 0.455 161 P HA -0.117 nan 4.420 nan 0.000 0.221 161 P C 1.285 177.880 177.300 -1.175 0.000 1.150 161 P CA 1.158 63.892 63.100 -0.611 0.000 0.800 161 P CB -0.209 31.267 31.700 -0.373 0.000 0.787 162 M N -0.437 118.701 119.600 -0.770 0.000 2.229 162 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 162 M C 2.347 178.288 176.300 -0.598 0.000 1.063 162 M CA 1.226 56.139 55.300 -0.645 0.000 1.114 162 M CB -1.724 30.706 32.600 -0.283 0.000 1.387 162 M HN -0.028 nan 8.290 nan 0.000 0.420 163 R N 0.467 120.574 120.500 -0.656 0.000 2.096 163 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 163 R C 2.223 178.055 176.300 -0.779 0.000 1.127 163 R CA 2.063 57.632 56.100 -0.887 0.000 0.968 163 R CB -0.216 29.361 30.300 -1.206 0.000 0.861 163 R HN 0.558 nan 8.270 nan 0.000 0.440 164 T N -1.534 112.603 114.554 -0.695 0.000 2.821 164 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 164 T C 1.705 176.230 174.700 -0.291 0.000 1.046 164 T CA 1.047 62.864 62.100 -0.472 0.000 1.139 164 T CB -0.414 68.204 68.868 -0.418 0.000 0.871 164 T HN 0.195 nan 8.240 nan 0.000 0.454 165 Y N 1.762 121.872 120.300 -0.318 0.000 2.153 165 Y HA 0.269 4.819 4.550 -0.000 0.000 0.289 165 Y C 2.563 178.278 175.900 -0.308 0.000 1.127 165 Y CA -0.315 57.566 58.100 -0.364 0.000 1.131 165 Y CB -1.251 36.936 38.460 -0.455 0.000 0.995 165 Y HN 0.155 nan 8.280 nan 0.000 0.505 166 L N -1.675 119.508 121.223 -0.068 0.000 2.042 166 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 166 L C 2.542 179.536 176.870 0.207 0.000 1.076 166 L CA 1.565 56.424 54.840 0.031 0.000 0.749 166 L CB -0.655 41.455 42.059 0.086 0.000 0.893 166 L HN 0.386 nan 8.230 nan 0.000 0.432 167 W N 0.271 121.460 121.300 -0.184 0.000 2.381 167 W HA -0.192 4.468 4.660 -0.000 0.000 0.301 167 W C 2.900 179.351 176.519 -0.113 0.000 1.205 167 W CA 0.658 57.932 57.345 -0.118 0.000 1.285 167 W CB -0.144 29.241 29.460 -0.124 0.000 1.133 167 W HN 0.188 nan 8.180 nan 0.000 0.521 168 R N 0.529 121.085 120.500 0.094 0.000 2.096 168 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 168 R C 2.041 178.339 176.300 -0.003 0.000 1.127 168 R CA 1.810 57.921 56.100 0.019 0.000 0.968 168 R CB -0.406 29.836 30.300 -0.096 0.000 0.861 168 R HN 0.150 nan 8.270 nan 0.000 0.440 169 M N -1.014 118.452 119.600 -0.224 0.000 2.248 169 M HA 0.051 4.531 4.480 -0.000 0.000 0.265 169 M C 0.829 176.676 176.300 -0.755 0.000 1.079 169 M CA 1.313 56.234 55.300 -0.631 0.000 1.150 169 M CB 0.252 31.912 32.600 -1.567 0.000 1.366 169 M HN 0.096 nan 8.290 nan 0.000 0.433 170 F N -0.590 119.242 119.950 -0.197 0.000 2.728 170 F HA 0.275 4.802 4.527 -0.000 0.000 0.314 170 F C 0.577 176.314 175.800 -0.105 0.000 1.094 170 F CA -0.506 57.340 58.000 -0.257 0.000 1.217 170 F CB 0.134 38.903 39.000 -0.384 0.000 1.056 170 F HN -0.271 nan 8.300 nan 0.000 0.577 171 K N 1.793 122.198 120.400 0.008 0.000 2.322 171 K HA 0.034 4.354 4.320 -0.000 0.000 0.283 171 K C 0.466 177.084 176.600 0.031 0.000 1.042 171 K CA 0.076 56.329 56.287 -0.056 0.000 0.958 171 K CB 0.839 33.258 32.500 -0.135 0.000 0.984 171 K HN 0.027 nan 8.250 nan 0.000 0.473 172 D N 2.238 122.661 120.400 0.038 0.000 2.158 172 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 172 D C 1.476 177.796 176.300 0.034 0.000 0.995 172 D CA 1.587 55.620 54.000 0.054 0.000 0.846 172 D CB 0.194 41.014 40.800 0.033 0.000 0.941 172 D HN 0.649 nan 8.370 nan 0.000 0.456 173 A N 0.725 123.555 122.820 0.016 0.000 2.014 173 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 173 A C 2.037 179.634 177.584 0.022 0.000 1.163 173 A CA 0.917 52.960 52.037 0.011 0.000 0.652 173 A CB -0.069 18.935 19.000 0.006 0.000 0.808 173 A HN 0.012 nan 8.150 nan 0.000 0.449 174 E N 0.139 120.371 120.200 0.053 0.000 2.072 174 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 174 E C 2.203 178.858 176.600 0.092 0.000 0.982 174 E CA 0.580 57.043 56.400 0.104 0.000 0.803 174 E CB -0.300 29.474 29.700 0.123 0.000 0.755 174 E HN 0.555 nan 8.360 nan 0.000 0.453 175 R N 0.528 121.070 120.500 0.071 0.000 2.081 175 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 175 R C 2.266 178.599 176.300 0.054 0.000 1.131 175 R CA 1.269 57.410 56.100 0.068 0.000 0.960 175 R CB -0.316 30.029 30.300 0.074 0.000 0.856 175 R HN 0.070 nan 8.270 nan 0.000 0.436 176 A N 0.825 123.666 122.820 0.035 0.000 2.015 176 A HA -0.011 4.309 4.320 -0.000 0.000 0.219 176 A C 2.156 179.736 177.584 -0.006 0.000 1.163 176 A CA 1.482 53.527 52.037 0.014 0.000 0.646 176 A CB -0.242 18.761 19.000 0.005 0.000 0.806 176 A HN 0.388 nan 8.150 nan 0.000 0.448 177 A N -0.603 122.205 122.820 -0.019 0.000 2.178 177 A HA 0.117 4.437 4.320 -0.000 0.000 0.211 177 A C 0.455 178.046 177.584 0.012 0.000 1.157 177 A CA 0.261 52.246 52.037 -0.087 0.000 0.780 177 A CB -0.002 18.835 19.000 -0.271 0.000 0.828 177 A HN 0.413 nan 8.150 nan 0.000 0.476 178 N N 0.270 119.017 118.700 0.078 0.000 2.804 178 N HA 0.209 4.949 4.740 -0.000 0.000 0.251 178 N C -2.553 173.013 175.510 0.095 0.000 1.250 178 N CA -1.185 51.938 53.050 0.122 0.000 0.820 178 N CB 1.409 40.006 38.487 0.183 0.000 1.156 178 N HN 0.155 nan 8.380 nan 0.000 0.512 179 P HA -0.059 nan 4.420 nan 0.000 0.225 179 P C 0.611 177.946 177.300 0.058 0.000 1.156 179 P CA 0.992 64.121 63.100 0.048 0.000 0.787 179 P CB 0.714 32.433 31.700 0.032 0.000 0.802 180 E N -1.585 118.663 120.200 0.080 0.000 2.208 180 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 180 E C 0.141 176.838 176.600 0.161 0.000 0.988 180 E CA 0.609 57.065 56.400 0.093 0.000 0.828 180 E CB -0.180 29.569 29.700 0.082 0.000 0.763 180 E HN 0.266 nan 8.360 nan 0.000 0.478 181 Y N 1.145 121.450 120.300 0.008 0.000 2.646 181 Y HA 0.289 4.839 4.550 -0.000 0.000 0.334 181 Y C -0.909 175.000 175.900 0.015 0.000 1.004 181 Y CA -0.841 57.263 58.100 0.007 0.000 1.301 181 Y CB 0.993 39.442 38.460 -0.017 0.000 1.093 181 Y HN -0.261 nan 8.280 nan 0.000 0.530 182 Q N 5.660 125.332 119.800 -0.214 0.000 2.849 182 Q HA 0.268 4.608 4.340 -0.000 0.000 0.289 182 Q C -1.139 174.694 176.000 -0.279 0.000 1.012 182 Q CA -0.680 55.022 55.803 -0.169 0.000 0.899 182 Q CB -0.080 28.624 28.738 -0.057 0.000 1.235 182 Q HN 0.624 nan 8.270 nan 0.000 0.457 183 F N 1.964 121.481 119.950 -0.723 0.000 2.395 183 F HA -0.193 4.333 4.527 -0.000 0.000 0.421 183 F C 0.656 176.279 175.800 -0.296 0.000 0.942 183 F CA 1.304 58.897 58.000 -0.678 0.000 1.107 183 F CB 0.688 39.196 39.000 -0.820 0.000 0.895 183 F HN 0.302 nan 8.300 nan 0.000 0.522 184 K N 4.304 124.274 120.400 -0.717 0.000 2.402 184 K HA 0.223 4.543 4.320 -0.000 0.000 0.203 184 K C 1.056 177.306 176.600 -0.583 0.000 1.077 184 K CA 0.554 56.565 56.287 -0.460 0.000 1.051 184 K CB 0.635 32.980 32.500 -0.258 0.000 0.907 184 K HN 0.755 nan 8.250 nan 0.000 0.554 185 G N 0.547 108.623 108.800 -1.207 0.000 2.546 185 G HA2 0.213 4.173 3.960 -0.000 0.000 0.239 185 G HA3 0.213 4.173 3.960 -0.000 0.000 0.239 185 G C -0.964 173.817 174.900 -0.198 0.000 1.476 185 G CA -0.260 44.431 45.100 -0.682 0.000 1.064 185 G HN 0.095 nan 8.290 nan 0.000 0.561 186 F N 1.023 121.007 119.950 0.056 0.000 2.518 186 F HA 0.592 5.119 4.527 -0.000 0.000 0.323 186 F C -0.039 176.072 175.800 0.518 0.000 1.129 186 F CA -1.327 56.849 58.000 0.293 0.000 0.920 186 F CB 1.989 41.087 39.000 0.164 0.000 1.160 186 F HN 0.474 nan 8.300 nan 0.000 0.440 187 S N 5.093 120.815 115.700 0.037 0.000 2.482 187 S HA 0.609 5.079 4.470 -0.000 0.000 0.303 187 S C -1.783 172.703 174.600 -0.189 0.000 1.091 187 S CA -0.587 57.654 58.200 0.068 0.000 1.057 187 S CB 1.789 65.164 63.200 0.292 0.000 1.031 187 S HN 0.752 nan 8.310 nan 0.000 0.485 188 W N 4.445 125.594 121.300 -0.251 0.000 2.587 188 W HA 0.578 5.238 4.660 -0.000 0.000 0.324 188 W C -2.093 174.446 176.519 0.033 0.000 1.008 188 W CA -1.880 55.331 57.345 -0.224 0.000 1.265 188 W CB 1.338 30.647 29.460 -0.251 0.000 1.328 188 W HN 0.706 nan 8.180 nan 0.000 0.432 189 L N 7.258 128.808 121.223 0.545 0.000 2.282 189 L HA 0.630 4.970 4.340 -0.000 0.000 0.288 189 L C -1.218 175.819 176.870 0.277 0.000 1.033 189 L CA -0.477 54.584 54.840 0.370 0.000 0.807 189 L CB 1.550 43.883 42.059 0.457 0.000 1.209 189 L HN 0.094 nan 8.230 nan 0.000 0.423 190 V N 6.670 126.673 119.914 0.147 0.000 2.293 190 V HA 0.335 4.455 4.120 -0.000 0.000 0.275 190 V C -0.672 175.600 176.094 0.297 0.000 1.021 190 V CA -0.389 61.996 62.300 0.142 0.000 0.815 190 V CB 0.665 32.465 31.823 -0.039 0.000 1.025 190 V HN 0.591 nan 8.190 nan 0.000 0.448 191 F N 3.876 123.945 119.950 0.199 0.000 2.388 191 F HA 0.788 5.315 4.527 -0.000 0.000 0.358 191 F C 0.612 176.553 175.800 0.236 0.000 1.122 191 F CA -1.741 56.401 58.000 0.236 0.000 1.056 191 F CB 1.586 40.788 39.000 0.336 0.000 1.155 191 F HN 0.460 nan 8.300 nan 0.000 0.461 192 G N 6.637 115.617 108.800 0.300 0.000 2.547 192 G HA2 0.540 4.500 3.960 -0.000 0.000 0.327 192 G HA3 0.540 4.500 3.960 -0.000 0.000 0.327 192 G C -1.247 173.595 174.900 -0.096 0.000 1.118 192 G CA -0.477 44.677 45.100 0.090 0.000 1.022 192 G HN 0.662 nan 8.290 nan 0.000 0.464 193 V N 1.061 120.807 119.914 -0.279 0.000 2.919 193 V HA 0.680 4.800 4.120 -0.000 0.000 0.316 193 V C -1.673 174.336 176.094 -0.141 0.000 1.077 193 V CA -2.303 59.821 62.300 -0.294 0.000 0.977 193 V CB 2.401 33.898 31.823 -0.544 0.000 1.039 193 V HN 0.333 nan 8.190 nan 0.000 0.441 194 P HA 0.024 nan 4.420 nan 0.000 0.220 194 P C 0.593 177.849 177.300 -0.074 0.000 1.152 194 P CA 1.611 64.688 63.100 -0.039 0.000 0.812 194 P CB 0.187 31.887 31.700 0.001 0.000 0.792 195 T N -5.923 108.569 114.554 -0.103 0.000 2.804 195 T HA 0.384 4.734 4.350 -0.000 0.000 0.290 195 T C 1.020 175.629 174.700 -0.153 0.000 1.099 195 T CA -0.331 61.707 62.100 -0.104 0.000 1.011 195 T CB 0.928 69.754 68.868 -0.071 0.000 1.291 195 T HN -0.311 nan 8.240 nan 0.000 0.523 196 T N 1.956 116.427 114.554 -0.139 0.000 2.857 196 T HA 0.107 4.457 4.350 -0.000 0.000 0.266 196 T C -0.939 173.674 174.700 -0.145 0.000 1.048 196 T CA 1.261 63.255 62.100 -0.175 0.000 1.139 196 T CB -1.054 67.735 68.868 -0.131 0.000 0.874 196 T HN 0.589 nan 8.240 nan 0.000 0.455 197 P HA 0.030 nan 4.420 nan 0.000 0.230 197 P C 0.509 177.759 177.300 -0.083 0.000 1.158 197 P CA 0.917 63.973 63.100 -0.074 0.000 0.769 197 P CB -0.271 31.398 31.700 -0.051 0.000 0.807 198 N N -0.575 118.058 118.700 -0.112 0.000 2.398 198 N HA 0.095 4.835 4.740 -0.000 0.000 0.188 198 N C 0.450 175.857 175.510 -0.170 0.000 1.122 198 N CA -0.107 52.870 53.050 -0.120 0.000 0.866 198 N CB -0.306 38.106 38.487 -0.124 0.000 0.970 198 N HN 0.139 nan 8.380 nan 0.000 0.462 199 I N 2.416 122.875 120.570 -0.185 0.000 2.372 199 I HA 0.004 4.174 4.170 -0.000 0.000 0.298 199 I C -0.226 175.932 176.117 0.068 0.000 1.137 199 I CA -0.133 61.080 61.300 -0.145 0.000 1.314 199 I CB 0.025 37.897 38.000 -0.213 0.000 1.444 199 I HN -0.021 nan 8.210 nan 0.000 0.541 200 L N 7.925 129.264 121.223 0.193 0.000 2.462 200 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 200 L C 0.073 176.992 176.870 0.081 0.000 1.166 200 L CA -0.267 54.541 54.840 -0.052 0.000 0.880 200 L CB -0.433 41.557 42.059 -0.116 0.000 1.142 200 L HN 0.591 nan 8.230 nan 0.000 0.473 201 Y N 0.800 121.217 120.300 0.195 0.000 3.929 201 Y HA -0.316 4.234 4.550 -0.000 0.000 0.225 201 Y C 1.629 177.699 175.900 0.284 0.000 1.200 201 Y CA 0.876 59.110 58.100 0.223 0.000 1.791 201 Y CB -2.007 36.587 38.460 0.224 0.000 1.561 201 Y HN 0.623 nan 8.280 nan 0.000 0.657 202 K N 0.578 121.171 120.400 0.322 0.000 2.044 202 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 202 K C 1.584 178.346 176.600 0.271 0.000 1.049 202 K CA 2.239 58.708 56.287 0.304 0.000 0.927 202 K CB 0.031 32.628 32.500 0.161 0.000 0.713 202 K HN 0.439 nan 8.250 nan 0.000 0.443 203 E N 0.752 121.073 120.200 0.202 0.000 2.038 203 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 203 E C 1.864 178.551 176.600 0.145 0.000 1.000 203 E CA 1.750 58.240 56.400 0.150 0.000 0.803 203 E CB -0.055 29.711 29.700 0.111 0.000 0.750 203 E HN 0.410 nan 8.360 nan 0.000 0.448 204 E N -0.384 119.921 120.200 0.176 0.000 2.152 204 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 204 E C 1.804 178.451 176.600 0.079 0.000 0.983 204 E CA 0.327 56.763 56.400 0.059 0.000 0.818 204 E CB 0.013 29.753 29.700 0.067 0.000 0.758 204 E HN 0.064 nan 8.360 nan 0.000 0.467 205 L N 1.338 122.744 121.223 0.305 0.000 2.027 205 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 205 L C 1.969 179.054 176.870 0.358 0.000 1.074 205 L CA 1.749 56.824 54.840 0.391 0.000 0.745 205 L CB -0.427 41.946 42.059 0.522 0.000 0.898 205 L HN 0.064 nan 8.230 nan 0.000 0.433 206 E N -0.744 119.625 120.200 0.283 0.000 2.204 206 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 206 E C 1.831 178.506 176.600 0.126 0.000 0.989 206 E CA 1.043 57.563 56.400 0.200 0.000 0.824 206 E CB 0.038 29.853 29.700 0.192 0.000 0.756 206 E HN 0.648 nan 8.360 nan 0.000 0.477 207 E N 0.644 120.899 120.200 0.090 0.000 2.371 207 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 207 E C 1.884 178.501 176.600 0.028 0.000 1.012 207 E CA 0.330 56.753 56.400 0.037 0.000 0.860 207 E CB 0.020 29.724 29.700 0.007 0.000 0.811 207 E HN 0.265 nan 8.360 nan 0.000 0.502 208 I N 1.240 121.836 120.570 0.042 0.000 2.277 208 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 208 I C 2.827 179.015 176.117 0.119 0.000 1.094 208 I CA 1.058 62.369 61.300 0.018 0.000 1.393 208 I CB -0.177 37.736 38.000 -0.146 0.000 1.078 208 I HN 0.196 nan 8.210 nan 0.000 0.417 209 Q N 0.448 120.402 119.800 0.256 0.000 2.291 209 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 209 Q C 2.132 178.161 176.000 0.048 0.000 0.976 209 Q CA 1.231 57.132 55.803 0.164 0.000 0.875 209 Q CB 0.214 28.935 28.738 -0.028 0.000 0.927 209 Q HN 0.471 nan 8.270 nan 0.000 0.450 210 Q N 0.043 119.866 119.800 0.039 0.000 2.123 210 Q HA -0.042 4.298 4.340 -0.000 0.000 0.196 210 Q C 1.785 177.761 176.000 -0.039 0.000 0.958 210 Q CA 0.875 56.677 55.803 -0.002 0.000 0.841 210 Q CB 0.146 28.883 28.738 -0.001 0.000 0.915 210 Q HN 0.320 nan 8.270 nan 0.000 0.455 211 K N -0.307 120.059 120.400 -0.056 0.000 2.103 211 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 211 K C 0.173 176.564 176.600 -0.347 0.000 1.052 211 K CA 0.837 56.997 56.287 -0.211 0.000 0.945 211 K CB 0.225 32.579 32.500 -0.243 0.000 0.722 211 K HN 0.147 nan 8.250 nan 0.000 0.443 212 Y N -0.171 120.084 120.300 -0.075 0.000 2.553 212 Y HA 0.200 4.750 4.550 -0.000 0.000 0.369 212 Y C -2.057 173.820 175.900 -0.037 0.000 0.964 212 Y CA -2.167 55.892 58.100 -0.068 0.000 1.156 212 Y CB 1.081 39.414 38.460 -0.211 0.000 1.218 212 Y HN 0.055 nan 8.280 nan 0.000 0.630 213 P HA -0.176 nan 4.420 nan 0.000 0.216 213 P C 0.904 178.242 177.300 0.064 0.000 1.153 213 P CA 1.748 64.867 63.100 0.031 0.000 0.858 213 P CB 0.459 32.154 31.700 -0.010 0.000 0.789 214 D N -1.741 118.714 120.400 0.093 0.000 2.347 214 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 214 D C 0.999 177.444 176.300 0.242 0.000 0.985 214 D CA 0.741 54.792 54.000 0.084 0.000 0.879 214 D CB -0.342 40.482 40.800 0.041 0.000 0.919 214 D HN 0.308 nan 8.370 nan 0.000 0.526 215 N N -0.824 118.091 118.700 0.358 0.000 2.294 215 N HA 0.061 4.801 4.740 -0.000 0.000 0.186 215 N C -0.429 175.417 175.510 0.560 0.000 1.107 215 N CA -0.093 53.272 53.050 0.524 0.000 0.884 215 N CB 0.806 39.604 38.487 0.518 0.000 1.030 215 N HN -0.046 nan 8.380 nan 0.000 0.482 216 F N 1.301 121.313 119.950 0.103 0.000 2.585 216 F HA 0.486 5.013 4.527 -0.000 0.000 0.319 216 F C -1.214 174.537 175.800 -0.081 0.000 1.165 216 F CA -1.161 56.775 58.000 -0.107 0.000 0.949 216 F CB 1.186 39.950 39.000 -0.394 0.000 1.218 216 F HN -0.320 nan 8.300 nan 0.000 0.453 217 R N 5.823 125.934 120.500 -0.649 0.000 2.514 217 R HA 0.698 5.038 4.340 -0.000 0.000 0.301 217 R C -2.120 173.570 176.300 -1.017 0.000 0.962 217 R CA -0.966 54.681 56.100 -0.755 0.000 0.882 217 R CB 1.928 31.786 30.300 -0.736 0.000 1.143 217 R HN 0.782 nan 8.270 nan 0.000 0.452 218 L N 2.753 123.493 121.223 -0.805 0.000 2.349 218 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 218 L C -1.324 175.342 176.870 -0.341 0.000 0.996 218 L CA 0.074 54.554 54.840 -0.599 0.000 0.825 218 L CB 2.214 43.874 42.059 -0.664 0.000 1.243 218 L HN 0.554 nan 8.230 nan 0.000 0.412 219 T N 4.301 118.806 114.554 -0.082 0.000 2.848 219 T HA 0.604 4.954 4.350 -0.000 0.000 0.285 219 T C -1.267 173.473 174.700 0.068 0.000 0.995 219 T CA -0.212 61.911 62.100 0.040 0.000 0.970 219 T CB 0.905 69.965 68.868 0.320 0.000 0.976 219 T HN 0.289 nan 8.240 nan 0.000 0.441 220 Y N 0.722 121.132 120.300 0.184 0.000 2.468 220 Y HA 0.681 5.231 4.550 -0.000 0.000 0.342 220 Y C 0.099 176.058 175.900 0.099 0.000 1.021 220 Y CA -1.633 56.553 58.100 0.144 0.000 1.079 220 Y CB 1.744 40.257 38.460 0.089 0.000 1.226 220 Y HN 0.768 nan 8.280 nan 0.000 0.460 221 A N 3.774 126.729 122.820 0.226 0.000 2.483 221 A HA 0.680 5.000 4.320 -0.000 0.000 0.308 221 A C -1.107 176.489 177.584 0.020 0.000 1.291 221 A CA -0.485 51.617 52.037 0.108 0.000 0.774 221 A CB -0.560 18.511 19.000 0.118 0.000 1.134 221 A HN 0.711 nan 8.150 nan 0.000 0.471 222 I N 2.398 122.954 120.570 -0.024 0.000 2.306 222 I HA 0.137 4.307 4.170 -0.000 0.000 0.288 222 I C 1.293 177.340 176.117 -0.116 0.000 1.036 222 I CA -0.245 61.005 61.300 -0.085 0.000 1.221 222 I CB 1.506 39.448 38.000 -0.097 0.000 1.385 222 I HN 0.590 nan 8.210 nan 0.000 0.472 223 S N 4.730 120.352 115.700 -0.130 0.000 2.387 223 S HA -0.139 4.331 4.470 -0.000 0.000 0.230 223 S C 1.807 176.332 174.600 -0.125 0.000 1.035 223 S CA 1.266 59.350 58.200 -0.193 0.000 1.014 223 S CB -0.139 63.044 63.200 -0.028 0.000 0.836 223 S HN 0.576 nan 8.310 nan 0.000 0.466 224 R N 0.798 121.254 120.500 -0.073 0.000 2.334 224 R HA 0.253 4.593 4.340 -0.000 0.000 0.216 224 R C 0.772 177.042 176.300 -0.050 0.000 0.905 224 R CA 0.299 56.370 56.100 -0.049 0.000 1.064 224 R CB -0.161 30.120 30.300 -0.031 0.000 1.046 224 R HN 0.566 nan 8.270 nan 0.000 0.508 225 E N -0.201 119.962 120.200 -0.061 0.000 2.606 225 E HA 0.129 4.479 4.350 -0.000 0.000 0.224 225 E C -0.251 176.322 176.600 -0.044 0.000 0.930 225 E CA 0.042 56.413 56.400 -0.047 0.000 1.125 225 E CB 0.955 30.627 29.700 -0.046 0.000 1.123 225 E HN 0.158 nan 8.360 nan 0.000 0.522 226 Q N 0.717 120.479 119.800 -0.063 0.000 2.397 226 Q HA 0.442 4.782 4.340 -0.000 0.000 0.275 226 Q C -0.904 175.042 176.000 -0.090 0.000 1.090 226 Q CA -0.944 54.824 55.803 -0.058 0.000 0.809 226 Q CB 2.302 31.015 28.738 -0.043 0.000 1.362 226 Q HN -0.211 nan 8.270 nan 0.000 0.431 227 K N 1.721 122.081 120.400 -0.067 0.000 2.318 227 K HA 0.374 4.694 4.320 -0.000 0.000 0.249 227 K C -0.514 176.052 176.600 -0.056 0.000 0.942 227 K CA -0.794 55.450 56.287 -0.072 0.000 0.808 227 K CB 1.567 34.040 32.500 -0.045 0.000 1.189 227 K HN 0.716 nan 8.250 nan 0.000 0.428 228 N N 0.603 119.269 118.700 -0.058 0.000 2.364 228 N HA 0.229 4.969 4.740 -0.000 0.000 0.264 228 N C -2.111 173.386 175.510 -0.021 0.000 1.263 228 N CA -1.313 51.716 53.050 -0.034 0.000 0.959 228 N CB -0.391 38.082 38.487 -0.023 0.000 1.204 228 N HN 0.123 nan 8.380 nan 0.000 0.550 229 P HA -0.016 nan 4.420 nan 0.000 0.234 229 P C -0.018 177.278 177.300 -0.007 0.000 1.167 229 P CA 1.074 64.166 63.100 -0.012 0.000 0.763 229 P CB 0.154 31.846 31.700 -0.014 0.000 0.835 230 Q N -2.002 117.796 119.800 -0.003 0.000 2.247 230 Q HA 0.365 4.705 4.340 -0.000 0.000 0.204 230 Q C 1.401 177.402 176.000 0.002 0.000 0.872 230 Q CA 0.565 56.370 55.803 0.002 0.000 0.951 230 Q CB -0.153 28.591 28.738 0.010 0.000 1.099 230 Q HN 0.132 nan 8.270 nan 0.000 0.501 231 G N -0.644 108.153 108.800 -0.005 0.000 2.176 231 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.253 231 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.253 231 G C 0.484 175.379 174.900 -0.008 0.000 0.979 231 G CA -0.224 44.872 45.100 -0.007 0.000 0.641 231 G HN 0.585 nan 8.290 nan 0.000 0.530 232 G N -0.628 108.169 108.800 -0.004 0.000 2.543 232 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 232 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 232 G C 0.287 175.149 174.900 -0.064 0.000 1.310 232 G CA -0.721 44.380 45.100 0.001 0.000 1.025 232 G HN 0.363 nan 8.290 nan 0.000 0.502 233 R N -0.725 119.712 120.500 -0.105 0.000 2.643 233 R HA 0.121 4.461 4.340 -0.000 0.000 0.270 233 R C 0.056 175.985 176.300 -0.619 0.000 1.061 233 R CA -0.509 55.399 56.100 -0.321 0.000 1.107 233 R CB 0.676 30.772 30.300 -0.341 0.000 0.999 233 R HN 0.454 nan 8.270 nan 0.000 0.460 234 M N 3.048 122.328 119.600 -0.533 0.000 2.194 234 M HA 0.144 4.624 4.480 -0.000 0.000 0.347 234 M C -1.484 174.457 176.300 -0.598 0.000 1.439 234 M CA 0.382 55.429 55.300 -0.421 0.000 1.131 234 M CB 0.109 32.600 32.600 -0.180 0.000 1.733 234 M HN 0.319 nan 8.290 nan 0.000 0.467 235 Y N 3.633 123.952 120.300 0.032 0.000 2.587 235 Y HA 0.383 4.933 4.550 -0.000 0.000 0.337 235 Y C 1.055 176.986 175.900 0.052 0.000 1.065 235 Y CA -1.067 57.054 58.100 0.036 0.000 1.126 235 Y CB 0.808 39.285 38.460 0.028 0.000 1.279 235 Y HN 0.690 nan 8.280 nan 0.000 0.489 236 I N 0.499 121.224 120.570 0.259 0.000 2.423 236 I HA -0.348 3.822 4.170 -0.000 0.000 0.254 236 I C 1.183 177.381 176.117 0.135 0.000 1.151 236 I CA 1.764 63.169 61.300 0.175 0.000 1.421 236 I CB 0.125 38.226 38.000 0.168 0.000 1.079 236 I HN 0.818 nan 8.210 nan 0.000 0.431 237 Q N 0.541 120.429 119.800 0.147 0.000 2.123 237 Q HA -0.177 4.163 4.340 -0.000 0.000 0.199 237 Q C 1.812 177.862 176.000 0.083 0.000 0.966 237 Q CA 1.735 57.599 55.803 0.102 0.000 0.845 237 Q CB -0.113 28.683 28.738 0.098 0.000 0.907 237 Q HN 0.513 nan 8.270 nan 0.000 0.439 238 D N 0.105 120.567 120.400 0.103 0.000 2.117 238 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 238 D C 1.869 178.197 176.300 0.045 0.000 0.982 238 D CA 0.917 54.954 54.000 0.061 0.000 0.828 238 D CB -0.006 40.824 40.800 0.050 0.000 0.967 238 D HN 0.025 nan 8.370 nan 0.000 0.464 239 R N 0.551 121.099 120.500 0.081 0.000 2.075 239 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 239 R C 2.304 178.682 176.300 0.131 0.000 1.126 239 R CA 0.455 56.628 56.100 0.122 0.000 0.963 239 R CB -0.565 29.837 30.300 0.169 0.000 0.858 239 R HN 0.011 nan 8.270 nan 0.000 0.435 240 V N 0.367 120.321 119.914 0.065 0.000 2.759 240 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 240 V C 2.078 178.177 176.094 0.009 0.000 1.080 240 V CA 1.660 63.967 62.300 0.011 0.000 1.101 240 V CB -0.499 31.319 31.823 -0.008 0.000 0.698 240 V HN 0.429 nan 8.190 nan 0.000 0.477 241 A N 1.033 123.857 122.820 0.007 0.000 1.970 241 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 241 A C 2.164 179.725 177.584 -0.038 0.000 1.170 241 A CA 1.328 53.354 52.037 -0.018 0.000 0.645 241 A CB -0.267 18.726 19.000 -0.011 0.000 0.816 241 A HN 0.747 nan 8.150 nan 0.000 0.447 242 E N -1.138 119.010 120.200 -0.086 0.000 2.435 242 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 242 E C 0.426 176.881 176.600 -0.243 0.000 1.029 242 E CA 1.036 57.318 56.400 -0.197 0.000 0.865 242 E CB -0.350 29.171 29.700 -0.299 0.000 0.833 242 E HN 0.814 nan 8.360 nan 0.000 0.510 243 H N -0.503 118.604 119.070 0.061 0.000 2.567 243 H HA 0.445 5.001 4.556 0.000 0.000 0.267 243 H C 1.381 176.738 175.328 0.050 0.000 1.148 243 H CA 0.088 56.203 56.048 0.111 0.000 1.031 243 H CB 1.095 30.956 29.762 0.165 0.000 1.691 243 H HN 0.263 nan 8.280 nan 0.000 0.588 244 A N 0.793 123.668 122.820 0.092 0.000 1.892 244 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 244 A C 1.750 179.390 177.584 0.094 0.000 1.188 244 A CA 2.224 54.280 52.037 0.032 0.000 0.631 244 A CB -0.204 18.777 19.000 -0.031 0.000 0.822 244 A HN 0.327 nan 8.150 nan 0.000 0.447 245 D N -0.563 119.911 120.400 0.124 0.000 2.084 245 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 245 D C 2.256 178.693 176.300 0.228 0.000 0.990 245 D CA 1.711 55.818 54.000 0.179 0.000 0.826 245 D CB -0.564 40.318 40.800 0.137 0.000 0.971 245 D HN 0.662 nan 8.370 nan 0.000 0.453 246 Q N -0.126 119.819 119.800 0.242 0.000 2.061 246 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 246 Q C 2.169 178.345 176.000 0.294 0.000 0.984 246 Q CA 0.682 56.657 55.803 0.287 0.000 0.846 246 Q CB -0.084 28.916 28.738 0.436 0.000 0.902 246 Q HN 0.145 nan 8.270 nan 0.000 0.421 247 L N 0.207 121.574 121.223 0.239 0.000 2.042 247 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 247 L C 1.895 178.869 176.870 0.174 0.000 1.076 247 L CA 1.738 56.660 54.840 0.136 0.000 0.749 247 L CB -1.368 40.669 42.059 -0.037 0.000 0.893 247 L HN 0.556 nan 8.230 nan 0.000 0.432 248 W N 0.291 121.576 121.300 -0.025 0.000 2.436 248 W HA -0.184 4.476 4.660 0.000 0.000 0.284 248 W C 2.066 178.591 176.519 0.009 0.000 1.225 248 W CA 0.798 58.100 57.345 -0.071 0.000 1.271 248 W CB 0.031 29.403 29.460 -0.147 0.000 1.114 248 W HN 0.321 nan 8.180 nan 0.000 0.559 249 Q N 0.698 120.431 119.800 -0.112 0.000 2.167 249 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 249 Q C 2.378 178.300 176.000 -0.130 0.000 0.970 249 Q CA 1.552 57.239 55.803 -0.193 0.000 0.855 249 Q CB -0.250 28.486 28.738 -0.002 0.000 0.911 249 Q HN 0.365 nan 8.270 nan 0.000 0.438 250 L N -0.240 120.994 121.223 0.018 0.000 2.162 250 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 250 L C 2.119 179.038 176.870 0.081 0.000 1.086 250 L CA 0.564 55.473 54.840 0.115 0.000 0.778 250 L CB -0.149 42.082 42.059 0.286 0.000 0.928 250 L HN 0.228 nan 8.230 nan 0.000 0.446 251 I N -0.010 120.585 120.570 0.041 0.000 2.361 251 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 251 I C 2.346 178.467 176.117 0.007 0.000 1.133 251 I CA 1.263 62.634 61.300 0.118 0.000 1.413 251 I CB -0.194 37.965 38.000 0.264 0.000 1.073 251 I HN 0.219 nan 8.210 nan 0.000 0.424 252 K N 0.322 120.524 120.400 -0.330 0.000 2.280 252 K HA -0.136 4.184 4.320 -0.000 0.000 0.202 252 K C 0.999 177.590 176.600 -0.015 0.000 1.047 252 K CA 0.328 56.448 56.287 -0.277 0.000 0.942 252 K CB -0.335 31.854 32.500 -0.519 0.000 0.739 252 K HN 0.273 nan 8.250 nan 0.000 0.457 253 N N 2.084 120.789 118.700 0.009 0.000 2.492 253 N HA -0.087 4.653 4.740 -0.000 0.000 0.260 253 N C 0.767 176.330 175.510 0.088 0.000 1.215 253 N CA 0.312 53.395 53.050 0.055 0.000 0.923 253 N CB 1.054 39.587 38.487 0.078 0.000 1.092 253 N HN 0.225 nan 8.380 nan 0.000 0.448 254 E N 2.420 122.665 120.200 0.075 0.000 2.268 254 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 254 E C 0.582 177.246 176.600 0.108 0.000 0.995 254 E CA 1.106 57.548 56.400 0.069 0.000 0.836 254 E CB 0.058 29.788 29.700 0.050 0.000 0.763 254 E HN 0.538 nan 8.360 nan 0.000 0.491 255 K N 0.607 121.093 120.400 0.143 0.000 2.361 255 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 255 K C 0.115 176.919 176.600 0.339 0.000 1.032 255 K CA 0.172 56.588 56.287 0.215 0.000 1.048 255 K CB 0.602 33.196 32.500 0.157 0.000 0.842 255 K HN -0.009 nan 8.250 nan 0.000 0.526 256 T N 1.400 116.120 114.554 0.276 0.000 2.930 256 T HA 0.079 4.429 4.350 -0.000 0.000 0.306 256 T C -0.307 174.599 174.700 0.343 0.000 1.045 256 T CA 0.254 62.546 62.100 0.321 0.000 1.134 256 T CB 0.424 69.444 68.868 0.253 0.000 0.961 256 T HN 0.144 nan 8.240 nan 0.000 0.545 257 H N 0.948 120.128 119.070 0.183 0.000 2.679 257 H HA 0.390 4.946 4.556 0.000 0.000 0.360 257 H C -0.529 174.797 175.328 -0.002 0.000 1.105 257 H CA -0.750 55.358 56.048 0.100 0.000 1.196 257 H CB 1.989 31.822 29.762 0.120 0.000 1.636 257 H HN 0.495 nan 8.280 nan 0.000 0.531 258 T N 3.273 117.770 114.554 -0.096 0.000 2.824 258 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 258 T C -0.982 173.346 174.700 -0.619 0.000 0.993 258 T CA -0.650 61.300 62.100 -0.250 0.000 0.967 258 T CB 0.695 69.416 68.868 -0.245 0.000 0.960 258 T HN 0.308 nan 8.240 nan 0.000 0.441 259 Y N 1.779 121.992 120.300 -0.145 0.000 2.376 259 Y HA 0.670 5.221 4.550 0.000 0.000 0.340 259 Y C 0.004 175.817 175.900 -0.145 0.000 0.965 259 Y CA -1.210 56.824 58.100 -0.110 0.000 1.078 259 Y CB 1.335 39.809 38.460 0.024 0.000 1.193 259 Y HN 0.468 nan 8.280 nan 0.000 0.452 260 I N 3.084 123.633 120.570 -0.035 0.000 2.498 260 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 260 I C -1.044 175.098 176.117 0.041 0.000 1.032 260 I CA -0.648 60.637 61.300 -0.024 0.000 1.073 260 I CB 1.818 39.770 38.000 -0.080 0.000 1.251 260 I HN 0.616 nan 8.210 nan 0.000 0.426 261 C N 4.456 123.779 119.300 0.039 0.000 3.090 261 C HA 0.931 5.391 4.460 -0.000 0.000 0.347 261 C C -0.037 174.935 174.990 -0.030 0.000 1.147 261 C CA 0.403 59.438 59.018 0.029 0.000 1.305 261 C CB 0.837 28.626 27.740 0.081 0.000 1.692 261 C HN 1.130 nan 8.230 nan 0.000 0.506 262 G N 3.393 112.061 108.800 -0.220 0.000 2.357 262 G HA2 0.251 4.211 3.960 -0.000 0.000 0.289 262 G HA3 0.251 4.211 3.960 -0.000 0.000 0.289 262 G C -1.646 172.815 174.900 -0.733 0.000 1.302 262 G CA -0.709 44.196 45.100 -0.325 0.000 0.936 262 G HN 0.909 nan 8.290 nan 0.000 0.513 263 L N 0.622 121.561 121.223 -0.473 0.000 2.464 263 L HA 0.429 4.769 4.340 -0.000 0.000 0.264 263 L C 1.545 178.282 176.870 -0.222 0.000 1.199 263 L CA -0.546 54.064 54.840 -0.383 0.000 0.818 263 L CB 0.343 42.326 42.059 -0.126 0.000 1.102 263 L HN 0.525 nan 8.230 nan 0.000 0.473 264 R N 0.718 121.130 120.500 -0.147 0.000 2.756 264 R HA 0.259 4.599 4.340 -0.000 0.000 0.264 264 R C 0.944 177.210 176.300 -0.057 0.000 1.026 264 R CA 0.801 56.855 56.100 -0.076 0.000 1.121 264 R CB 0.057 30.335 30.300 -0.036 0.000 0.999 264 R HN 0.946 nan 8.270 nan 0.000 0.449 265 G N 1.096 109.877 108.800 -0.032 0.000 2.336 265 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.194 265 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.194 265 G C 0.589 175.476 174.900 -0.022 0.000 0.999 265 G CA 0.223 45.303 45.100 -0.033 0.000 0.669 265 G HN 0.538 nan 8.290 nan 0.000 0.482 266 M N 0.598 120.194 119.600 -0.007 0.000 2.510 266 M HA 0.495 4.975 4.480 -0.000 0.000 0.256 266 M C 1.543 177.883 176.300 0.067 0.000 1.132 266 M CA 1.672 56.985 55.300 0.021 0.000 1.105 266 M CB -0.256 32.360 32.600 0.028 0.000 1.375 266 M HN 0.155 nan 8.290 nan 0.000 0.477 267 E N 2.039 122.288 120.200 0.082 0.000 2.110 267 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 267 E C 1.912 178.597 176.600 0.142 0.000 0.988 267 E CA 1.701 58.189 56.400 0.146 0.000 0.804 267 E CB -0.342 29.448 29.700 0.151 0.000 0.745 267 E HN 0.829 nan 8.360 nan 0.000 0.458 268 E N -0.004 120.250 120.200 0.089 0.000 2.274 268 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 268 E C 1.987 178.629 176.600 0.069 0.000 0.996 268 E CA 1.108 57.554 56.400 0.077 0.000 0.840 268 E CB -0.111 29.617 29.700 0.046 0.000 0.772 268 E HN 0.221 nan 8.360 nan 0.000 0.491 269 G N 1.123 109.961 108.800 0.063 0.000 2.492 269 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.214 269 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.214 269 G C 1.573 176.506 174.900 0.056 0.000 1.147 269 G CA 0.223 45.354 45.100 0.052 0.000 0.809 269 G HN 0.182 nan 8.290 nan 0.000 0.533 270 I N 0.992 121.617 120.570 0.092 0.000 2.353 270 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 270 I C 2.031 178.188 176.117 0.067 0.000 1.119 270 I CA 0.857 62.216 61.300 0.100 0.000 1.417 270 I CB -0.031 38.082 38.000 0.188 0.000 1.078 270 I HN 0.016 nan 8.210 nan 0.000 0.421 271 D N 1.220 121.708 120.400 0.146 0.000 2.097 271 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 271 D C 2.289 178.616 176.300 0.046 0.000 0.984 271 D CA 1.482 55.595 54.000 0.187 0.000 0.826 271 D CB -0.180 40.786 40.800 0.277 0.000 0.973 271 D HN 0.276 nan 8.370 nan 0.000 0.460 272 A N 0.928 123.768 122.820 0.033 0.000 1.940 272 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 272 A C 2.258 179.802 177.584 -0.066 0.000 1.176 272 A CA 2.218 54.253 52.037 -0.004 0.000 0.631 272 A CB -0.607 18.397 19.000 0.007 0.000 0.814 272 A HN 0.241 nan 8.150 nan 0.000 0.446 273 A N -0.373 122.395 122.820 -0.087 0.000 1.872 273 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 273 A C 2.049 179.494 177.584 -0.233 0.000 1.187 273 A CA 1.308 53.273 52.037 -0.119 0.000 0.614 273 A CB -0.530 18.423 19.000 -0.078 0.000 0.826 273 A HN 0.446 nan 8.150 nan 0.000 0.442 274 L N -0.579 120.407 121.223 -0.394 0.000 2.376 274 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 274 L C 2.681 179.109 176.870 -0.737 0.000 1.133 274 L CA 0.900 55.304 54.840 -0.726 0.000 0.816 274 L CB -0.214 41.035 42.059 -1.350 0.000 0.933 274 L HN 0.435 nan 8.230 nan 0.000 0.449 275 S N -0.113 115.343 115.700 -0.407 0.000 2.348 275 S HA -0.073 4.397 4.470 -0.000 0.000 0.219 275 S C 2.211 176.668 174.600 -0.238 0.000 1.033 275 S CA 1.120 59.210 58.200 -0.182 0.000 0.974 275 S CB 0.008 63.194 63.200 -0.023 0.000 0.868 275 S HN 0.443 nan 8.310 nan 0.000 0.459 276 A N 1.483 124.185 122.820 -0.198 0.000 1.908 276 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 276 A C 2.362 179.812 177.584 -0.222 0.000 1.181 276 A CA 1.965 53.903 52.037 -0.165 0.000 0.627 276 A CB -1.288 17.645 19.000 -0.113 0.000 0.818 276 A HN 0.655 nan 8.150 nan 0.000 0.445 277 A N -0.053 122.588 122.820 -0.298 0.000 1.851 277 A HA 0.114 4.434 4.320 -0.000 0.000 0.216 277 A C 2.547 179.773 177.584 -0.596 0.000 1.195 277 A CA 2.380 54.215 52.037 -0.336 0.000 0.622 277 A CB -1.200 17.620 19.000 -0.299 0.000 0.831 277 A HN 1.162 nan 8.150 nan 0.000 0.444 278 A N -0.426 121.774 122.820 -1.034 0.000 1.972 278 A HA 0.193 4.513 4.320 -0.000 0.000 0.219 278 A C 2.391 179.645 177.584 -0.551 0.000 1.169 278 A CA 1.927 53.147 52.037 -1.362 0.000 0.635 278 A CB -0.871 17.235 19.000 -1.488 0.000 0.810 278 A HN 1.133 nan 8.150 nan 0.000 0.446 279 A N -0.319 122.292 122.820 -0.348 0.000 2.121 279 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 279 A C 1.970 179.486 177.584 -0.113 0.000 1.154 279 A CA 1.501 53.433 52.037 -0.176 0.000 0.679 279 A CB -0.332 18.589 19.000 -0.132 0.000 0.795 279 A HN 0.557 nan 8.150 nan 0.000 0.458 280 K N -0.218 120.109 120.400 -0.121 0.000 2.288 280 K HA -0.049 4.271 4.320 -0.000 0.000 0.201 280 K C 0.569 177.167 176.600 -0.003 0.000 1.048 280 K CA 1.186 57.444 56.287 -0.049 0.000 0.956 280 K CB 0.050 32.529 32.500 -0.036 0.000 0.746 280 K HN 0.588 nan 8.250 nan 0.000 0.461 281 E N -0.418 119.786 120.200 0.007 0.000 2.569 281 E HA 0.125 4.475 4.350 -0.000 0.000 0.205 281 E C 0.262 176.899 176.600 0.062 0.000 1.006 281 E CA -0.007 56.439 56.400 0.076 0.000 0.985 281 E CB 1.100 30.915 29.700 0.192 0.000 1.060 281 E HN 0.363 nan 8.360 nan 0.000 0.460 282 G N 1.543 110.352 108.800 0.014 0.000 2.148 282 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.254 282 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.254 282 G C 0.272 175.184 174.900 0.020 0.000 0.981 282 G CA 0.512 45.622 45.100 0.017 0.000 0.670 282 G HN 0.401 nan 8.290 nan 0.000 0.528 283 V N -1.058 118.853 119.914 -0.005 0.000 2.715 283 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 283 V C 0.274 176.334 176.094 -0.056 0.000 1.054 283 V CA 0.235 62.544 62.300 0.016 0.000 0.928 283 V CB 2.159 34.060 31.823 0.130 0.000 1.007 283 V HN 0.941 nan 8.190 nan 0.000 0.437 284 T N 6.749 121.301 114.554 -0.004 0.000 2.727 284 T HA 0.144 4.494 4.350 -0.000 0.000 0.298 284 T C 0.743 175.440 174.700 -0.005 0.000 0.942 284 T CA 0.039 62.126 62.100 -0.021 0.000 0.997 284 T CB 0.063 68.917 68.868 -0.024 0.000 0.917 284 T HN 0.957 nan 8.240 nan 0.000 0.487 285 W N 4.557 125.724 121.300 -0.221 0.000 2.302 285 W HA -0.291 4.369 4.660 -0.000 0.000 0.320 285 W C 2.002 178.446 176.519 -0.126 0.000 1.241 285 W CA 1.983 59.191 57.345 -0.228 0.000 1.264 285 W CB -0.712 28.564 29.460 -0.305 0.000 1.154 285 W HN 0.882 nan 8.180 nan 0.000 0.483 286 S N 0.353 115.771 115.700 -0.470 0.000 2.387 286 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 286 S C 1.288 175.625 174.600 -0.438 0.000 1.035 286 S CA 1.886 59.769 58.200 -0.528 0.000 1.014 286 S CB -0.807 62.250 63.200 -0.239 0.000 0.836 286 S HN 0.253 nan 8.310 nan 0.000 0.466 287 D N -0.238 120.003 120.400 -0.264 0.000 2.213 287 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 287 D C 1.528 177.727 176.300 -0.169 0.000 0.961 287 D CA 0.712 54.606 54.000 -0.176 0.000 0.853 287 D CB -0.358 40.394 40.800 -0.080 0.000 0.967 287 D HN 0.572 nan 8.370 nan 0.000 0.496 288 Y N 1.404 121.522 120.300 -0.302 0.000 2.314 288 Y HA -0.111 4.439 4.550 -0.000 0.000 0.293 288 Y C 2.459 178.093 175.900 -0.442 0.000 1.129 288 Y CA 1.367 59.340 58.100 -0.212 0.000 1.201 288 Y CB 0.187 38.677 38.460 0.050 0.000 0.999 288 Y HN -0.108 nan 8.280 nan 0.000 0.541 289 Q N 0.361 119.721 119.800 -0.734 0.000 2.046 289 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 289 Q C 2.069 177.718 176.000 -0.585 0.000 0.975 289 Q CA 1.850 57.027 55.803 -1.044 0.000 0.836 289 Q CB -0.049 27.702 28.738 -1.646 0.000 0.896 289 Q HN 0.382 nan 8.270 nan 0.000 0.428 290 K N 0.305 120.436 120.400 -0.449 0.000 2.074 290 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 290 K C 1.708 178.169 176.600 -0.232 0.000 1.048 290 K CA 1.676 57.795 56.287 -0.280 0.000 0.926 290 K CB 0.017 32.386 32.500 -0.218 0.000 0.713 290 K HN 0.290 nan 8.250 nan 0.000 0.444 291 D N 0.467 120.710 120.400 -0.263 0.000 2.224 291 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 291 D C 1.805 177.963 176.300 -0.238 0.000 0.965 291 D CA 0.853 54.708 54.000 -0.242 0.000 0.852 291 D CB 0.082 40.708 40.800 -0.289 0.000 0.947 291 D HN 0.166 nan 8.370 nan 0.000 0.494 292 L N 0.378 121.445 121.223 -0.259 0.000 2.179 292 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 292 L C 2.274 179.072 176.870 -0.121 0.000 1.096 292 L CA 0.880 55.620 54.840 -0.168 0.000 0.779 292 L CB -0.039 41.979 42.059 -0.068 0.000 0.922 292 L HN -0.098 nan 8.230 nan 0.000 0.443 293 K N 0.313 120.645 120.400 -0.114 0.000 2.025 293 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 293 K C 2.078 178.620 176.600 -0.097 0.000 1.049 293 K CA 1.166 57.409 56.287 -0.073 0.000 0.933 293 K CB -0.033 32.440 32.500 -0.047 0.000 0.714 293 K HN 0.139 nan 8.250 nan 0.000 0.438 294 K N 0.438 120.776 120.400 -0.103 0.000 2.152 294 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 294 K C 1.893 178.444 176.600 -0.082 0.000 1.048 294 K CA 1.249 57.486 56.287 -0.084 0.000 0.933 294 K CB -0.048 32.400 32.500 -0.088 0.000 0.721 294 K HN 0.137 nan 8.250 nan 0.000 0.447 295 A N 0.320 123.076 122.820 -0.106 0.000 2.238 295 A HA 0.186 4.506 4.320 -0.000 0.000 0.208 295 A C 1.327 178.850 177.584 -0.102 0.000 1.177 295 A CA 0.715 52.693 52.037 -0.099 0.000 0.804 295 A CB -0.248 18.678 19.000 -0.124 0.000 0.823 295 A HN 0.385 nan 8.150 nan 0.000 0.482 296 G N -0.520 108.200 108.800 -0.134 0.000 2.176 296 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.252 296 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.252 296 G C 0.722 175.412 174.900 -0.350 0.000 1.024 296 G CA 0.554 45.559 45.100 -0.157 0.000 0.755 296 G HN 0.563 nan 8.290 nan 0.000 0.507 297 R N -1.454 118.780 120.500 -0.442 0.000 2.476 297 R HA 0.169 4.509 4.340 -0.000 0.000 0.276 297 R C 0.273 176.348 176.300 -0.375 0.000 0.941 297 R CA -0.226 55.509 56.100 -0.608 0.000 1.088 297 R CB 0.708 30.693 30.300 -0.526 0.000 1.216 297 R HN 0.448 nan 8.270 nan 0.000 0.533 298 W N 2.242 123.210 121.300 -0.555 0.000 2.393 298 W HA 0.299 4.959 4.660 0.000 0.000 0.315 298 W C -1.574 174.711 176.519 -0.392 0.000 1.009 298 W CA -0.591 56.570 57.345 -0.306 0.000 1.313 298 W CB 0.703 30.086 29.460 -0.128 0.000 1.269 298 W HN 0.081 nan 8.180 nan 0.000 0.420 299 H N 3.221 122.013 119.070 -0.463 0.000 2.476 299 H HA 0.543 5.099 4.556 0.000 0.000 0.328 299 H C -0.314 174.855 175.328 -0.265 0.000 1.073 299 H CA -0.537 55.344 56.048 -0.279 0.000 1.229 299 H CB 1.975 31.590 29.762 -0.245 0.000 1.432 299 H HN 0.013 nan 8.280 nan 0.000 0.477 300 V N 2.317 122.252 119.914 0.036 0.000 2.789 300 V HA 0.395 4.515 4.120 -0.000 0.000 0.311 300 V C -0.263 175.894 176.094 0.105 0.000 1.073 300 V CA -0.858 61.470 62.300 0.046 0.000 0.921 300 V CB 2.205 34.082 31.823 0.090 0.000 1.009 300 V HN 0.887 nan 8.190 nan 0.000 0.426 301 E N 2.143 122.404 120.200 0.101 0.000 2.738 301 E HA 0.371 4.721 4.350 -0.000 0.000 0.347 301 E C -0.839 175.818 176.600 0.096 0.000 1.077 301 E CA -0.278 56.203 56.400 0.134 0.000 0.755 301 E CB 1.147 30.952 29.700 0.176 0.000 1.576 301 E HN 0.911 nan 8.360 nan 0.000 0.379 302 T N 0.098 114.674 114.554 0.037 0.000 2.888 302 T HA 0.721 5.071 4.350 -0.000 0.000 0.284 302 T C -0.360 174.319 174.700 -0.034 0.000 1.017 302 T CA -0.550 61.466 62.100 -0.139 0.000 1.022 302 T CB 0.934 69.747 68.868 -0.091 0.000 1.013 302 T HN 0.324 nan 8.240 nan 0.000 0.465 303 Y N 0.000 120.312 120.300 0.021 0.000 2.660 303 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 303 Y CA 0.000 58.102 58.100 0.002 0.000 1.940 303 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758