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 2g3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESTLGAAAA QSGRYFGTAI ASGKLGDSAY TTIASREFNM VTAENEMKID DATA SEQUENCE ATEPQRGQFN FSAGDRVYNW AVQNGKQVRG HTLAWHSAQP GWMQSLSGST DATA SEQUENCE LRQAMIDHIN GVMGHYKGKI AQWDVVNEAF SDDGSGGRRD SNLQRTGNDW DATA SEQUENCE IEVAFRTARA ADPAAKLcYN DYNIENWTWA KTQGVYNMVR DFKQRGVPID DATA SEQUENCE cVGFQSHFNS GSPYNSNFRT TLQNFAALGV DVAITELDIQ GASSSTYAAV DATA SEQUENCE TNDcLAVSRc LGITVWGVRD TDSWASGDTP LLFNGDGSKK AAYTAVLNAL DATA SEQUENCE N 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 E N 0.493 120.680 120.200 -0.022 0.000 3.358 2 E HA -0.139 4.211 4.350 0.000 0.000 0.130 2 E C 1.159 177.742 176.600 -0.029 0.000 0.619 2 E CA 1.370 57.754 56.400 -0.027 0.000 3.027 2 E CB -1.285 28.404 29.700 -0.019 0.000 1.339 2 E HN 0.650 nan 8.360 nan 0.000 0.773 3 S N -0.291 115.399 115.700 -0.016 0.000 2.458 3 S HA 0.130 4.600 4.470 0.000 0.000 0.223 3 S C 0.576 175.188 174.600 0.019 0.000 1.019 3 S CA 0.967 59.167 58.200 0.000 0.000 0.937 3 S CB 0.536 63.738 63.200 0.004 0.000 0.788 3 S HN 0.528 nan 8.310 nan 0.000 0.511 4 T N -0.805 113.744 114.554 -0.008 0.000 2.930 4 T HA 0.617 4.967 4.350 0.000 0.000 0.290 4 T C 1.048 175.687 174.700 -0.102 0.000 1.052 4 T CA -0.791 61.301 62.100 -0.013 0.000 1.017 4 T CB 1.171 70.024 68.868 -0.026 0.000 1.137 4 T HN -0.077 nan 8.240 nan 0.000 0.511 5 L N 0.942 122.047 121.223 -0.197 0.000 1.994 5 L HA 0.081 4.421 4.340 0.000 0.000 0.208 5 L C 3.000 179.782 176.870 -0.147 0.000 1.071 5 L CA 1.832 56.444 54.840 -0.381 0.000 0.745 5 L CB -1.054 40.555 42.059 -0.750 0.000 0.892 5 L HN 0.986 nan 8.230 nan 0.000 0.431 6 G N -0.521 108.273 108.800 -0.010 0.000 2.418 6 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 6 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 6 G C 1.763 176.714 174.900 0.085 0.000 1.158 6 G CA 0.829 46.013 45.100 0.140 0.000 0.771 6 G HN 0.469 nan 8.290 nan 0.000 0.545 7 A N 1.093 123.929 122.820 0.026 0.000 1.898 7 A HA 0.308 4.628 4.320 0.000 0.000 0.216 7 A C 2.805 180.395 177.584 0.010 0.000 1.181 7 A CA 2.191 54.239 52.037 0.018 0.000 0.620 7 A CB -0.731 18.269 19.000 -0.000 0.000 0.819 7 A HN 0.737 nan 8.150 nan 0.000 0.442 8 A N -0.108 122.701 122.820 -0.019 0.000 1.873 8 A HA 0.199 4.519 4.320 0.000 0.000 0.215 8 A C 2.510 180.094 177.584 -0.001 0.000 1.186 8 A CA 1.978 53.996 52.037 -0.032 0.000 0.616 8 A CB -1.052 17.896 19.000 -0.087 0.000 0.823 8 A HN 1.058 nan 8.150 nan 0.000 0.442 9 A N -0.061 122.778 122.820 0.033 0.000 1.940 9 A HA 0.124 4.444 4.320 0.000 0.000 0.219 9 A C 2.467 180.093 177.584 0.069 0.000 1.176 9 A CA 2.102 54.187 52.037 0.080 0.000 0.631 9 A CB -0.971 18.140 19.000 0.186 0.000 0.814 9 A HN 1.088 nan 8.150 nan 0.000 0.446 10 A N -0.674 122.191 122.820 0.075 0.000 1.972 10 A HA -0.228 4.092 4.320 0.000 0.000 0.219 10 A C 2.048 179.657 177.584 0.041 0.000 1.169 10 A CA 1.641 53.719 52.037 0.068 0.000 0.635 10 A CB -0.591 18.449 19.000 0.068 0.000 0.810 10 A HN 0.668 nan 8.150 nan 0.000 0.446 11 Q N -0.029 119.787 119.800 0.026 0.000 2.173 11 Q HA -0.167 4.173 4.340 0.000 0.000 0.208 11 Q C 1.777 177.787 176.000 0.015 0.000 0.989 11 Q CA 1.809 57.621 55.803 0.015 0.000 0.872 11 Q CB -0.251 28.489 28.738 0.004 0.000 0.909 11 Q HN 0.786 nan 8.270 nan 0.000 0.420 12 S N -1.679 114.032 115.700 0.018 0.000 2.561 12 S HA 0.399 4.869 4.470 0.000 0.000 0.245 12 S C 0.946 175.557 174.600 0.019 0.000 1.001 12 S CA 0.090 58.298 58.200 0.013 0.000 1.002 12 S CB 0.793 63.998 63.200 0.007 0.000 0.805 12 S HN 0.500 nan 8.310 nan 0.000 0.458 13 G N 1.160 109.978 108.800 0.030 0.000 2.159 13 G HA2 -0.252 3.709 3.960 0.000 0.000 0.256 13 G HA3 -0.252 3.709 3.960 0.000 0.000 0.256 13 G C 0.114 175.045 174.900 0.051 0.000 0.977 13 G CA 0.160 45.284 45.100 0.040 0.000 0.652 13 G HN 0.648 nan 8.290 nan 0.000 0.531 14 R N -1.114 119.413 120.500 0.045 0.000 2.943 14 R HA 0.719 5.059 4.340 0.000 0.000 0.246 14 R C -0.095 176.267 176.300 0.104 0.000 1.201 14 R CA -0.720 55.388 56.100 0.014 0.000 1.056 14 R CB 0.865 31.126 30.300 -0.065 0.000 1.243 14 R HN 0.445 nan 8.270 nan 0.000 0.498 15 Y N -1.413 118.948 120.300 0.101 0.000 2.549 15 Y HA 0.668 5.218 4.550 0.000 0.000 0.339 15 Y C -1.160 174.857 175.900 0.195 0.000 1.053 15 Y CA -1.616 56.563 58.100 0.131 0.000 1.105 15 Y CB 1.004 39.520 38.460 0.093 0.000 1.258 15 Y HN 0.403 nan 8.280 nan 0.000 0.478 16 F N 1.760 121.928 119.950 0.362 0.000 2.499 16 F HA 0.769 5.296 4.527 0.000 0.000 0.333 16 F C 0.109 176.225 175.800 0.527 0.000 1.138 16 F CA -0.721 57.496 58.000 0.362 0.000 0.945 16 F CB 1.377 40.503 39.000 0.209 0.000 1.181 16 F HN 0.930 nan 8.300 nan 0.000 0.435 17 G N 2.093 111.094 108.800 0.336 0.000 2.644 17 G HA2 0.603 4.563 3.960 0.000 0.000 0.307 17 G HA3 0.603 4.563 3.960 0.000 0.000 0.307 17 G C -1.348 173.608 174.900 0.093 0.000 1.250 17 G CA -0.693 44.587 45.100 0.300 0.000 0.996 17 G HN 0.600 nan 8.290 nan 0.000 0.489 18 T N -1.708 112.719 114.554 -0.212 0.000 2.883 18 T HA 0.630 4.980 4.350 0.000 0.000 0.301 18 T C -0.403 174.114 174.700 -0.304 0.000 1.158 18 T CA 0.126 61.951 62.100 -0.459 0.000 1.007 18 T CB 1.353 69.480 68.868 -1.235 0.000 1.186 18 T HN 1.184 nan 8.240 nan 0.000 0.499 19 A N 3.598 126.197 122.820 -0.367 0.000 2.363 19 A HA 0.670 4.990 4.320 0.000 0.000 0.270 19 A C -0.252 177.071 177.584 -0.435 0.000 1.121 19 A CA -0.456 51.241 52.037 -0.567 0.000 0.800 19 A CB -0.041 18.226 19.000 -1.222 0.000 1.052 19 A HN 0.690 nan 8.150 nan 0.000 0.493 20 I N 1.622 121.993 120.570 -0.333 0.000 2.433 20 I HA 0.475 4.645 4.170 0.000 0.000 0.292 20 I C 0.403 176.411 176.117 -0.181 0.000 1.001 20 I CA -0.253 60.913 61.300 -0.224 0.000 1.119 20 I CB 1.424 39.285 38.000 -0.232 0.000 1.289 20 I HN 0.705 nan 8.210 nan 0.000 0.438 21 A N 4.202 126.942 122.820 -0.134 0.000 2.258 21 A HA 0.463 4.783 4.320 0.000 0.000 0.316 21 A C 1.089 178.567 177.584 -0.176 0.000 1.279 21 A CA -0.284 51.660 52.037 -0.155 0.000 0.876 21 A CB 0.655 19.547 19.000 -0.180 0.000 1.170 21 A HN 0.842 nan 8.150 nan 0.000 0.520 22 S N 2.808 118.439 115.700 -0.115 0.000 2.374 22 S HA -0.170 4.300 4.470 0.000 0.000 0.227 22 S C 1.858 176.379 174.600 -0.133 0.000 1.037 22 S CA 1.661 59.801 58.200 -0.100 0.000 1.024 22 S CB -0.850 62.337 63.200 -0.021 0.000 0.861 22 S HN 1.310 nan 8.310 nan 0.000 0.456 23 G N 1.571 110.291 108.800 -0.133 0.000 2.537 23 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 23 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 23 G C 1.325 176.088 174.900 -0.228 0.000 1.111 23 G CA 0.663 45.676 45.100 -0.145 0.000 0.748 23 G HN 0.642 nan 8.290 nan 0.000 0.564 24 K N -0.459 119.716 120.400 -0.375 0.000 2.358 24 K HA 0.326 4.646 4.320 0.000 0.000 0.200 24 K C 1.783 178.099 176.600 -0.474 0.000 1.030 24 K CA -0.343 55.580 56.287 -0.607 0.000 1.097 24 K CB 0.327 32.045 32.500 -1.304 0.000 0.862 24 K HN 0.244 nan 8.250 nan 0.000 0.534 25 L N 0.533 121.588 121.223 -0.281 0.000 2.456 25 L HA -0.037 4.303 4.340 0.000 0.000 0.224 25 L C 1.854 178.691 176.870 -0.056 0.000 1.148 25 L CA 0.891 55.633 54.840 -0.163 0.000 0.825 25 L CB -0.329 41.616 42.059 -0.190 0.000 0.937 25 L HN 0.253 nan 8.230 nan 0.000 0.450 26 G N -1.366 107.394 108.800 -0.068 0.000 3.181 26 G HA2 -0.102 3.858 3.960 0.000 0.000 0.219 26 G HA3 -0.102 3.858 3.960 0.000 0.000 0.219 26 G C 0.097 174.986 174.900 -0.018 0.000 1.182 26 G CA -0.148 44.938 45.100 -0.024 0.000 0.791 26 G HN 0.149 nan 8.290 nan 0.000 0.537 27 D N 0.700 121.082 120.400 -0.029 0.000 2.392 27 D HA 0.190 4.830 4.640 0.000 0.000 0.228 27 D C 1.652 177.992 176.300 0.067 0.000 1.074 27 D CA -0.175 53.823 54.000 -0.003 0.000 0.838 27 D CB 1.537 42.302 40.800 -0.058 0.000 1.067 27 D HN 0.075 nan 8.370 nan 0.000 0.511 28 S N 2.862 118.597 115.700 0.058 0.000 2.428 28 S HA -0.083 4.387 4.470 0.000 0.000 0.230 28 S C 1.918 176.562 174.600 0.073 0.000 1.014 28 S CA 0.754 58.998 58.200 0.074 0.000 0.957 28 S CB -0.009 63.224 63.200 0.054 0.000 0.784 28 S HN 0.422 nan 8.310 nan 0.000 0.499 29 A N 0.754 123.612 122.820 0.064 0.000 1.930 29 A HA 0.026 4.347 4.320 0.000 0.000 0.217 29 A C 2.001 179.618 177.584 0.055 0.000 1.175 29 A CA 1.322 53.388 52.037 0.048 0.000 0.627 29 A CB -1.178 17.848 19.000 0.042 0.000 0.815 29 A HN 0.653 nan 8.150 nan 0.000 0.443 30 Y N 1.869 122.134 120.300 -0.058 0.000 2.114 30 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 30 Y C 2.859 178.714 175.900 -0.076 0.000 1.143 30 Y CA 2.692 60.735 58.100 -0.095 0.000 1.135 30 Y CB -0.573 37.812 38.460 -0.124 0.000 0.980 30 Y HN 0.422 nan 8.280 nan 0.000 0.499 31 T N -3.665 110.939 114.554 0.083 0.000 2.951 31 T HA -0.100 4.251 4.350 0.000 0.000 0.268 31 T C 1.748 176.545 174.700 0.162 0.000 1.073 31 T CA 1.439 63.616 62.100 0.127 0.000 1.134 31 T CB -0.840 68.200 68.868 0.287 0.000 0.884 31 T HN 0.306 nan 8.240 nan 0.000 0.479 32 T N 2.371 116.969 114.554 0.073 0.000 2.701 32 T HA 0.089 4.439 4.350 0.000 0.000 0.263 32 T C 1.905 176.600 174.700 -0.008 0.000 1.040 32 T CA 1.346 63.471 62.100 0.041 0.000 1.147 32 T CB -0.448 68.431 68.868 0.018 0.000 0.865 32 T HN 0.377 nan 8.240 nan 0.000 0.426 33 I N 1.506 122.016 120.570 -0.099 0.000 2.127 33 I HA -0.204 3.966 4.170 0.000 0.000 0.241 33 I C 2.933 179.000 176.117 -0.083 0.000 1.075 33 I CA 1.313 62.480 61.300 -0.221 0.000 1.334 33 I CB -0.603 37.083 38.000 -0.524 0.000 1.040 33 I HN 0.183 nan 8.210 nan 0.000 0.405 34 A N -0.198 122.595 122.820 -0.046 0.000 1.873 34 A HA -0.292 4.028 4.320 0.000 0.000 0.218 34 A C 2.512 180.350 177.584 0.424 0.000 1.193 34 A CA 2.541 54.694 52.037 0.192 0.000 0.629 34 A CB -1.087 17.788 19.000 -0.209 0.000 0.826 34 A HN 0.405 nan 8.150 nan 0.000 0.447 35 S N -1.026 114.896 115.700 0.370 0.000 2.359 35 S HA -0.215 4.255 4.470 0.000 0.000 0.224 35 S C 2.242 176.894 174.600 0.086 0.000 1.035 35 S CA 1.697 60.023 58.200 0.209 0.000 1.018 35 S CB -0.366 62.905 63.200 0.118 0.000 0.876 35 S HN 0.624 nan 8.310 nan 0.000 0.448 36 R N 0.297 120.826 120.500 0.049 0.000 2.066 36 R HA -0.035 4.305 4.340 0.000 0.000 0.232 36 R C 1.948 178.222 176.300 -0.043 0.000 1.131 36 R CA 1.652 57.747 56.100 -0.008 0.000 0.955 36 R CB -0.132 30.152 30.300 -0.027 0.000 0.851 36 R HN 0.363 nan 8.270 nan 0.000 0.432 37 E N -0.546 119.577 120.200 -0.129 0.000 2.216 37 E HA 0.018 4.368 4.350 0.000 0.000 0.192 37 E C -0.124 176.224 176.600 -0.421 0.000 0.973 37 E CA 0.501 56.675 56.400 -0.375 0.000 0.851 37 E CB 0.242 29.500 29.700 -0.736 0.000 0.804 37 E HN 0.156 nan 8.360 nan 0.000 0.477 38 F N 1.938 121.975 119.950 0.145 0.000 2.450 38 F HA 0.220 4.747 4.527 0.000 0.000 0.332 38 F C 1.083 176.964 175.800 0.135 0.000 1.093 38 F CA -1.063 57.056 58.000 0.198 0.000 1.003 38 F CB 0.850 39.969 39.000 0.197 0.000 1.151 38 F HN -0.159 nan 8.300 nan 0.000 0.474 39 N N 1.181 120.071 118.700 0.317 0.000 2.234 39 N HA 0.285 5.025 4.740 0.000 0.000 0.227 39 N C -0.669 174.915 175.510 0.125 0.000 1.151 39 N CA -0.062 53.096 53.050 0.180 0.000 0.865 39 N CB 0.623 39.198 38.487 0.147 0.000 1.066 39 N HN 0.607 nan 8.380 nan 0.000 0.515 40 M N 0.230 119.919 119.600 0.149 0.000 2.421 40 M HA 0.528 5.008 4.480 0.000 0.000 0.287 40 M C -2.186 174.115 176.300 0.002 0.000 1.183 40 M CA -0.703 54.581 55.300 -0.027 0.000 0.916 40 M CB 2.496 34.937 32.600 -0.266 0.000 1.701 40 M HN -0.174 nan 8.290 nan 0.000 0.470 41 V N 3.168 123.053 119.914 -0.048 0.000 2.588 41 V HA 0.725 4.845 4.120 0.000 0.000 0.304 41 V C -0.583 175.465 176.094 -0.078 0.000 1.042 41 V CA -0.513 61.767 62.300 -0.034 0.000 0.877 41 V CB 2.311 34.170 31.823 0.060 0.000 0.996 41 V HN 0.925 nan 8.190 nan 0.000 0.425 42 T N 3.531 118.033 114.554 -0.086 0.000 2.888 42 T HA 0.697 5.047 4.350 0.000 0.000 0.284 42 T C 0.029 174.667 174.700 -0.104 0.000 1.017 42 T CA -0.326 61.735 62.100 -0.065 0.000 1.022 42 T CB 1.762 70.655 68.868 0.043 0.000 1.013 42 T HN 0.900 nan 8.240 nan 0.000 0.465 43 A N 1.524 124.320 122.820 -0.040 0.000 2.309 43 A HA 0.367 4.687 4.320 0.000 0.000 0.290 43 A C 1.190 178.767 177.584 -0.011 0.000 1.206 43 A CA -0.521 51.502 52.037 -0.024 0.000 0.850 43 A CB 0.113 19.145 19.000 0.054 0.000 1.118 43 A HN 1.057 nan 8.150 nan 0.000 0.523 44 E N 2.034 122.144 120.200 -0.151 0.000 2.153 44 E HA -0.161 4.189 4.350 0.000 0.000 0.194 44 E C 0.663 177.346 176.600 0.138 0.000 0.988 44 E CA 1.684 57.968 56.400 -0.193 0.000 0.811 44 E CB 0.143 29.616 29.700 -0.377 0.000 0.746 44 E HN 0.785 nan 8.360 nan 0.000 0.466 45 N N -1.103 117.680 118.700 0.138 0.000 2.066 45 N HA -0.010 4.730 4.740 0.000 0.000 0.232 45 N C 0.611 176.238 175.510 0.195 0.000 1.316 45 N CA 0.181 53.348 53.050 0.195 0.000 0.847 45 N CB 0.375 38.938 38.487 0.126 0.000 1.165 45 N HN -0.020 nan 8.380 nan 0.000 0.471 46 E N 0.637 120.937 120.200 0.167 0.000 2.482 46 E HA 0.170 4.520 4.350 0.000 0.000 0.196 46 E C 1.135 177.883 176.600 0.247 0.000 1.047 46 E CA 0.689 57.196 56.400 0.179 0.000 0.869 46 E CB 0.012 29.805 29.700 0.155 0.000 0.836 46 E HN 0.365 nan 8.360 nan 0.000 0.520 47 M N -0.199 119.568 119.600 0.277 0.000 2.346 47 M HA 0.189 4.669 4.480 0.000 0.000 0.280 47 M C 0.054 176.568 176.300 0.356 0.000 1.075 47 M CA -0.117 55.400 55.300 0.362 0.000 0.989 47 M CB 0.513 33.335 32.600 0.371 0.000 1.447 47 M HN -0.178 nan 8.290 nan 0.000 0.511 48 K N 0.986 121.561 120.400 0.291 0.000 2.286 48 K HA 0.152 4.472 4.320 0.000 0.000 0.256 48 K C 1.074 177.824 176.600 0.250 0.000 0.999 48 K CA -0.047 56.403 56.287 0.272 0.000 0.908 48 K CB 1.222 33.894 32.500 0.286 0.000 0.981 48 K HN 0.119 nan 8.250 nan 0.000 0.500 49 I N 1.322 121.992 120.570 0.167 0.000 2.179 49 I HA -0.300 3.870 4.170 0.000 0.000 0.242 49 I C 1.810 177.951 176.117 0.040 0.000 1.088 49 I CA 1.448 62.752 61.300 0.007 0.000 1.357 49 I CB -0.426 37.395 38.000 -0.298 0.000 1.051 49 I HN 0.713 nan 8.210 nan 0.000 0.409 50 D N 1.358 121.753 120.400 -0.009 0.000 2.310 50 D HA -0.115 4.525 4.640 0.000 0.000 0.212 50 D C 1.807 178.140 176.300 0.055 0.000 0.965 50 D CA 1.155 55.150 54.000 -0.010 0.000 0.879 50 D CB -0.204 40.556 40.800 -0.065 0.000 0.921 50 D HN 0.338 nan 8.370 nan 0.000 0.510 51 A N 0.216 123.097 122.820 0.103 0.000 2.030 51 A HA 0.060 4.380 4.320 0.000 0.000 0.215 51 A C 2.171 179.815 177.584 0.099 0.000 1.164 51 A CA 1.434 53.536 52.037 0.108 0.000 0.697 51 A CB -0.409 18.678 19.000 0.144 0.000 0.827 51 A HN 0.389 nan 8.150 nan 0.000 0.457 52 T N -3.626 111.022 114.554 0.156 0.000 3.023 52 T HA 0.212 4.563 4.350 0.000 0.000 0.249 52 T C 0.675 175.385 174.700 0.017 0.000 1.050 52 T CA 0.678 62.829 62.100 0.086 0.000 1.088 52 T CB 0.108 69.158 68.868 0.303 0.000 0.946 52 T HN 0.360 nan 8.240 nan 0.000 0.480 53 E N 2.094 122.377 120.200 0.138 0.000 3.651 53 E HA 0.264 4.614 4.350 0.000 0.000 0.220 53 E C -2.233 174.484 176.600 0.195 0.000 1.222 53 E CA -2.059 54.332 56.400 -0.015 0.000 1.114 53 E CB 1.368 31.121 29.700 0.088 0.000 1.278 53 E HN 0.170 nan 8.360 nan 0.000 0.412 54 P HA -0.094 nan 4.420 nan 0.000 0.225 54 P C -0.072 177.395 177.300 0.279 0.000 1.156 54 P CA 0.621 63.830 63.100 0.181 0.000 0.787 54 P CB 0.262 31.998 31.700 0.060 0.000 0.802 55 Q N 0.159 119.974 119.800 0.025 0.000 2.340 55 Q HA 0.292 4.632 4.340 0.000 0.000 0.268 55 Q C -0.317 175.223 176.000 -0.766 0.000 1.031 55 Q CA -1.078 54.565 55.803 -0.267 0.000 0.804 55 Q CB 1.583 30.195 28.738 -0.210 0.000 1.286 55 Q HN -0.184 nan 8.270 nan 0.000 0.448 56 R N 2.273 121.874 120.500 -1.498 0.000 2.488 56 R HA 0.018 4.358 4.340 0.000 0.000 0.317 56 R C 0.673 176.465 176.300 -0.848 0.000 0.941 56 R CA 1.842 56.883 56.100 -1.764 0.000 1.076 56 R CB -0.458 28.969 30.300 -1.456 0.000 0.917 56 R HN 1.008 nan 8.270 nan 0.000 0.407 57 G N 2.928 111.297 108.800 -0.719 0.000 2.199 57 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 57 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 57 G C -0.397 174.305 174.900 -0.329 0.000 0.982 57 G CA 0.047 44.908 45.100 -0.398 0.000 0.632 57 G HN 0.573 nan 8.290 nan 0.000 0.529 58 Q N -0.072 119.463 119.800 -0.441 0.000 2.333 58 Q HA 0.699 5.039 4.340 0.000 0.000 0.268 58 Q C -0.553 175.192 176.000 -0.425 0.000 1.007 58 Q CA -0.497 55.141 55.803 -0.275 0.000 0.810 58 Q CB 1.398 30.027 28.738 -0.183 0.000 1.264 58 Q HN 0.268 nan 8.270 nan 0.000 0.452 59 F N 1.465 121.307 119.950 -0.180 0.000 2.403 59 F HA 0.415 4.942 4.527 0.000 0.000 0.326 59 F C 0.936 176.456 175.800 -0.466 0.000 1.081 59 F CA -0.669 57.098 58.000 -0.389 0.000 1.041 59 F CB 1.161 39.850 39.000 -0.518 0.000 1.234 59 F HN 0.347 nan 8.300 nan 0.000 0.503 60 N N 1.562 119.961 118.700 -0.501 0.000 2.558 60 N HA 0.225 4.965 4.740 0.000 0.000 0.285 60 N C -1.073 174.172 175.510 -0.442 0.000 1.112 60 N CA -0.381 52.472 53.050 -0.329 0.000 0.857 60 N CB 0.481 38.881 38.487 -0.144 0.000 1.376 60 N HN 0.391 nan 8.380 nan 0.000 0.526 61 F N 0.995 120.954 119.950 0.015 0.000 2.653 61 F HA 0.316 4.843 4.527 0.000 0.000 0.304 61 F C 2.018 177.896 175.800 0.131 0.000 1.092 61 F CA -0.219 57.801 58.000 0.033 0.000 1.279 61 F CB 0.369 39.195 39.000 -0.290 0.000 1.044 61 F HN 0.344 nan 8.300 nan 0.000 0.564 62 S N 0.823 116.652 115.700 0.215 0.000 2.354 62 S HA -0.232 4.238 4.470 0.000 0.000 0.219 62 S C 2.491 177.211 174.600 0.200 0.000 1.035 62 S CA 1.631 59.945 58.200 0.189 0.000 1.037 62 S CB -0.582 62.690 63.200 0.120 0.000 0.956 62 S HN 0.396 nan 8.310 nan 0.000 0.428 63 A N 1.381 124.302 122.820 0.168 0.000 1.902 63 A HA 0.052 4.372 4.320 0.000 0.000 0.217 63 A C 2.323 180.034 177.584 0.213 0.000 1.181 63 A CA 1.874 54.004 52.037 0.155 0.000 0.623 63 A CB -1.550 17.519 19.000 0.115 0.000 0.818 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 G N 0.092 109.068 108.800 0.294 0.000 2.514 64 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 64 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 64 G C 1.117 176.279 174.900 0.436 0.000 1.198 64 G CA 1.324 46.663 45.100 0.398 0.000 0.780 64 G HN 0.476 nan 8.290 nan 0.000 0.565 65 D N -0.230 120.455 120.400 0.476 0.000 2.219 65 D HA -0.045 4.595 4.640 0.000 0.000 0.205 65 D C 2.371 178.886 176.300 0.358 0.000 0.970 65 D CA 0.556 54.841 54.000 0.474 0.000 0.851 65 D CB -0.157 40.886 40.800 0.405 0.000 0.943 65 D HN 0.405 nan 8.370 nan 0.000 0.488 66 R N 0.599 121.262 120.500 0.271 0.000 2.090 66 R HA -0.065 4.275 4.340 0.000 0.000 0.228 66 R C 1.869 178.302 176.300 0.222 0.000 1.110 66 R CA 0.840 57.068 56.100 0.213 0.000 0.973 66 R CB -0.042 30.351 30.300 0.155 0.000 0.869 66 R HN -0.018 nan 8.270 nan 0.000 0.440 67 V N 0.250 120.288 119.914 0.208 0.000 2.323 67 V HA -0.209 3.911 4.120 0.000 0.000 0.244 67 V C 1.969 178.191 176.094 0.213 0.000 1.041 67 V CA 1.686 64.094 62.300 0.179 0.000 1.025 67 V CB -0.793 31.096 31.823 0.110 0.000 0.656 67 V HN 0.375 nan 8.190 nan 0.000 0.451 68 Y N 2.242 122.629 120.300 0.145 0.000 2.128 68 Y HA -0.271 4.279 4.550 0.000 0.000 0.284 68 Y C 2.492 178.473 175.900 0.135 0.000 1.154 68 Y CA 2.159 60.327 58.100 0.112 0.000 1.149 68 Y CB -0.395 38.165 38.460 0.167 0.000 0.976 68 Y HN 0.290 nan 8.280 nan 0.000 0.505 69 N N -0.667 118.088 118.700 0.091 0.000 2.188 69 N HA -0.213 4.527 4.740 0.000 0.000 0.184 69 N C 1.586 177.084 175.510 -0.020 0.000 1.018 69 N CA 1.480 54.528 53.050 -0.003 0.000 0.858 69 N CB -1.116 37.459 38.487 0.146 0.000 0.989 69 N HN 0.653 nan 8.380 nan 0.000 0.426 70 W N 2.090 123.350 121.300 -0.066 0.000 2.358 70 W HA -0.070 4.590 4.660 0.000 0.000 0.303 70 W C 2.341 178.800 176.519 -0.100 0.000 1.208 70 W CA 2.180 59.492 57.345 -0.054 0.000 1.274 70 W CB -0.262 29.191 29.460 -0.012 0.000 1.138 70 W HN 0.070 nan 8.180 nan 0.000 0.515 71 A N -0.197 122.677 122.820 0.090 0.000 1.858 71 A HA -0.198 4.122 4.320 0.000 0.000 0.216 71 A C 2.026 179.424 177.584 -0.310 0.000 1.190 71 A CA 2.357 54.346 52.037 -0.080 0.000 0.617 71 A CB -1.351 17.641 19.000 -0.014 0.000 0.827 71 A HN 0.171 nan 8.150 nan 0.000 0.443 72 V N -0.131 119.551 119.914 -0.387 0.000 2.287 72 V HA -0.341 3.779 4.120 0.000 0.000 0.248 72 V C 2.681 178.608 176.094 -0.277 0.000 1.053 72 V CA 2.456 64.541 62.300 -0.357 0.000 1.027 72 V CB -0.847 30.687 31.823 -0.482 0.000 0.646 72 V HN 0.670 nan 8.190 nan 0.000 0.447 73 Q N -0.265 119.359 119.800 -0.294 0.000 2.226 73 Q HA -0.110 4.230 4.340 0.000 0.000 0.204 73 Q C 1.414 177.209 176.000 -0.342 0.000 0.975 73 Q CA 1.235 56.877 55.803 -0.268 0.000 0.866 73 Q CB -0.098 28.497 28.738 -0.237 0.000 0.915 73 Q HN 0.678 nan 8.270 nan 0.000 0.440 74 N N -1.220 117.182 118.700 -0.498 0.000 2.273 74 N HA 0.119 4.859 4.740 0.000 0.000 0.231 74 N C 0.039 175.359 175.510 -0.317 0.000 1.134 74 N CA 0.582 53.334 53.050 -0.496 0.000 0.856 74 N CB 1.510 39.464 38.487 -0.888 0.000 1.068 74 N HN 0.276 nan 8.380 nan 0.000 0.510 75 G N 1.488 110.144 108.800 -0.240 0.000 2.147 75 G HA2 -0.280 3.680 3.960 0.000 0.000 0.244 75 G HA3 -0.280 3.680 3.960 0.000 0.000 0.244 75 G C -0.083 174.753 174.900 -0.107 0.000 1.005 75 G CA 0.355 45.368 45.100 -0.145 0.000 0.713 75 G HN 0.249 nan 8.290 nan 0.000 0.515 76 K N 0.164 120.488 120.400 -0.127 0.000 2.123 76 K HA 0.684 5.004 4.320 0.000 0.000 0.248 76 K C 0.798 177.347 176.600 -0.085 0.000 0.969 76 K CA -0.603 55.645 56.287 -0.064 0.000 0.882 76 K CB 1.042 33.533 32.500 -0.016 0.000 1.080 76 K HN 0.345 nan 8.250 nan 0.000 0.441 77 Q N 0.094 119.851 119.800 -0.072 0.000 2.237 77 Q HA 0.487 4.827 4.340 0.000 0.000 0.219 77 Q C -0.684 175.247 176.000 -0.114 0.000 0.999 77 Q CA -0.878 54.871 55.803 -0.090 0.000 0.959 77 Q CB 1.308 29.983 28.738 -0.105 0.000 1.173 77 Q HN 0.189 nan 8.270 nan 0.000 0.527 78 V N 0.814 120.657 119.914 -0.118 0.000 2.789 78 V HA 0.391 4.511 4.120 0.000 0.000 0.311 78 V C -0.753 175.201 176.094 -0.234 0.000 1.073 78 V CA -0.741 61.474 62.300 -0.142 0.000 0.921 78 V CB 2.068 33.856 31.823 -0.058 0.000 1.009 78 V HN 0.624 nan 8.190 nan 0.000 0.426 79 R N 2.368 122.719 120.500 -0.247 0.000 2.346 79 R HA 0.604 4.944 4.340 0.000 0.000 0.311 79 R C 0.234 176.302 176.300 -0.387 0.000 0.983 79 R CA -0.503 55.425 56.100 -0.286 0.000 0.880 79 R CB 1.815 32.017 30.300 -0.162 0.000 1.100 79 R HN 0.872 nan 8.270 nan 0.000 0.453 80 G N 1.211 109.566 108.800 -0.741 0.000 2.353 80 G HA2 0.221 4.181 3.960 0.000 0.000 0.284 80 G HA3 0.221 4.181 3.960 0.000 0.000 0.284 80 G C -0.982 173.852 174.900 -0.111 0.000 1.172 80 G CA -0.039 44.424 45.100 -1.062 0.000 0.854 80 G HN 0.694 nan 8.290 nan 0.000 0.485 81 H N -0.006 119.097 119.070 0.054 0.000 3.240 81 H HA 0.563 5.119 4.556 0.000 0.000 0.326 81 H C -0.786 174.690 175.328 0.247 0.000 1.015 81 H CA -0.213 55.926 56.048 0.153 0.000 1.504 81 H CB 1.741 31.562 29.762 0.098 0.000 1.754 81 H HN 0.695 nan 8.280 nan 0.000 0.505 82 T N 4.149 118.737 114.554 0.055 0.000 2.885 82 T HA 0.252 4.602 4.350 0.000 0.000 0.322 82 T C 0.185 174.968 174.700 0.138 0.000 1.387 82 T CA -0.664 61.446 62.100 0.017 0.000 1.041 82 T CB 1.159 69.725 68.868 -0.504 0.000 1.287 82 T HN 0.527 nan 8.240 nan 0.000 0.491 83 L N 1.728 123.011 121.223 0.101 0.000 2.298 83 L HA 0.588 4.929 4.340 0.000 0.000 0.209 83 L C 1.113 178.071 176.870 0.147 0.000 1.084 83 L CA 0.308 55.205 54.840 0.096 0.000 0.816 83 L CB 0.077 42.062 42.059 -0.123 0.000 0.967 83 L HN 0.730 nan 8.230 nan 0.000 0.460 84 A N -0.970 121.935 122.820 0.140 0.000 2.414 84 A HA 0.538 4.858 4.320 0.000 0.000 0.286 84 A C -2.067 175.732 177.584 0.358 0.000 1.073 84 A CA -0.226 51.950 52.037 0.232 0.000 0.727 84 A CB 0.950 20.147 19.000 0.328 0.000 1.215 84 A HN 0.127 nan 8.150 nan 0.000 0.430 85 W N 3.700 125.016 121.300 0.028 0.000 3.213 85 W HA 0.393 5.053 4.660 0.000 0.000 0.318 85 W C 0.756 177.221 176.519 -0.090 0.000 1.248 85 W CA -0.863 56.482 57.345 0.001 0.000 1.187 85 W CB 1.000 30.402 29.460 -0.098 0.000 1.403 85 W HN 0.835 nan 8.180 nan 0.000 0.556 86 H N 0.856 119.945 119.070 0.032 0.000 2.470 86 H HA 0.118 4.674 4.556 0.000 0.000 0.289 86 H C 0.339 175.395 175.328 -0.453 0.000 1.033 86 H CA 1.233 57.154 56.048 -0.212 0.000 1.331 86 H CB 0.186 29.888 29.762 -0.100 0.000 1.414 86 H HN 0.100 nan 8.280 nan 0.000 0.545 87 S N -0.722 114.057 115.700 -1.535 0.000 2.621 87 S HA 0.517 4.987 4.470 0.000 0.000 0.302 87 S C 0.450 174.254 174.600 -1.326 0.000 1.093 87 S CA 0.194 57.531 58.200 -1.438 0.000 1.017 87 S CB 1.412 63.595 63.200 -1.695 0.000 1.077 87 S HN 0.838 nan 8.310 nan 0.000 0.517 88 A N 1.267 123.604 122.820 -0.805 0.000 2.872 88 A HA -0.154 4.166 4.320 0.000 0.000 0.273 88 A C 0.158 177.540 177.584 -0.337 0.000 1.442 88 A CA 1.125 52.886 52.037 -0.461 0.000 0.801 88 A CB -2.661 16.131 19.000 -0.346 0.000 1.031 88 A HN 0.858 nan 8.150 nan 0.000 0.582 89 Q N 0.215 119.785 119.800 -0.383 0.000 2.259 89 Q HA 0.478 4.818 4.340 0.000 0.000 0.249 89 Q C -2.009 173.759 176.000 -0.386 0.000 0.914 89 Q CA -1.786 53.779 55.803 -0.396 0.000 0.904 89 Q CB 1.082 29.568 28.738 -0.420 0.000 1.213 89 Q HN 0.536 nan 8.270 nan 0.000 0.428 90 P HA -0.047 nan 4.420 nan 0.000 0.272 90 P C 0.339 177.353 177.300 -0.476 0.000 1.240 90 P CA 0.032 62.870 63.100 -0.436 0.000 0.791 90 P CB 0.575 31.975 31.700 -0.500 0.000 0.978 91 G N 0.970 109.621 108.800 -0.250 0.000 2.422 91 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 91 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 91 G C 1.419 176.233 174.900 -0.142 0.000 1.146 91 G CA 0.344 45.346 45.100 -0.163 0.000 0.769 91 G HN 0.750 nan 8.290 nan 0.000 0.547 92 W N 0.164 121.418 121.300 -0.077 0.000 2.358 92 W HA -0.040 4.620 4.660 0.000 0.000 0.303 92 W C 2.120 178.593 176.519 -0.077 0.000 1.208 92 W CA 1.146 58.447 57.345 -0.073 0.000 1.274 92 W CB -0.898 28.517 29.460 -0.075 0.000 1.138 92 W HN 0.278 nan 8.180 nan 0.000 0.515 93 M N 1.483 120.514 119.600 -0.949 0.000 2.193 93 M HA -0.161 4.320 4.480 0.000 0.000 0.265 93 M C 2.493 178.542 176.300 -0.418 0.000 1.071 93 M CA 1.716 56.508 55.300 -0.845 0.000 1.140 93 M CB -0.377 31.412 32.600 -1.352 0.000 1.369 93 M HN 0.006 nan 8.290 nan 0.000 0.423 94 Q N -0.343 119.218 119.800 -0.399 0.000 2.248 94 Q HA -0.156 4.184 4.340 0.000 0.000 0.208 94 Q C 1.621 177.527 176.000 -0.156 0.000 0.984 94 Q CA 1.815 57.467 55.803 -0.251 0.000 0.875 94 Q CB -0.101 28.503 28.738 -0.223 0.000 0.910 94 Q HN 0.491 nan 8.270 nan 0.000 0.433 95 S N -0.074 115.560 115.700 -0.111 0.000 2.593 95 S HA 0.133 4.603 4.470 0.000 0.000 0.217 95 S C 0.508 175.090 174.600 -0.030 0.000 0.966 95 S CA 0.054 58.224 58.200 -0.049 0.000 0.914 95 S CB 0.192 63.390 63.200 -0.004 0.000 0.776 95 S HN 0.167 nan 8.310 nan 0.000 0.523 96 L N 1.185 122.384 121.223 -0.040 0.000 2.400 96 L HA 0.624 4.964 4.340 0.000 0.000 0.264 96 L C 0.396 177.239 176.870 -0.045 0.000 1.061 96 L CA -0.552 54.279 54.840 -0.015 0.000 0.799 96 L CB 1.401 43.474 42.059 0.022 0.000 1.240 96 L HN 0.129 nan 8.230 nan 0.000 0.461 97 S N -1.208 114.474 115.700 -0.030 0.000 2.688 97 S HA 0.810 5.280 4.470 0.000 0.000 0.275 97 S C 0.069 174.653 174.600 -0.026 0.000 1.175 97 S CA -0.279 57.895 58.200 -0.043 0.000 0.818 97 S CB 1.094 64.269 63.200 -0.041 0.000 1.157 97 S HN 1.178 nan 8.310 nan 0.000 0.482 98 G N 1.971 110.753 108.800 -0.029 0.000 2.652 98 G HA2 -0.381 3.580 3.960 0.000 0.000 0.318 98 G HA3 -0.381 3.580 3.960 0.000 0.000 0.318 98 G C 1.205 176.106 174.900 0.002 0.000 1.295 98 G CA 2.210 47.303 45.100 -0.011 0.000 0.999 98 G HN 2.169 nan 8.290 nan 0.000 0.548 99 S N -1.600 114.108 115.700 0.013 0.000 2.446 99 S HA 0.009 4.479 4.470 0.000 0.000 0.225 99 S C 2.241 176.859 174.600 0.030 0.000 1.016 99 S CA 2.084 60.299 58.200 0.025 0.000 0.943 99 S CB -0.526 62.689 63.200 0.025 0.000 0.786 99 S HN 0.947 nan 8.310 nan 0.000 0.508 100 T N 3.212 117.782 114.554 0.027 0.000 2.665 100 T HA -0.064 4.286 4.350 0.000 0.000 0.268 100 T C 1.648 176.379 174.700 0.051 0.000 1.035 100 T CA 1.636 63.759 62.100 0.039 0.000 1.151 100 T CB -0.653 68.237 68.868 0.035 0.000 0.862 100 T HN 0.340 nan 8.240 nan 0.000 0.438 101 L N 1.389 122.627 121.223 0.026 0.000 2.056 101 L HA 0.072 4.412 4.340 0.000 0.000 0.207 101 L C 2.432 179.316 176.870 0.023 0.000 1.078 101 L CA 1.740 56.586 54.840 0.010 0.000 0.749 101 L CB -0.735 41.295 42.059 -0.048 0.000 0.901 101 L HN -0.007 nan 8.230 nan 0.000 0.433 102 R N -0.269 120.247 120.500 0.027 0.000 2.091 102 R HA -0.234 4.106 4.340 0.000 0.000 0.238 102 R C 2.364 178.714 176.300 0.082 0.000 1.136 102 R CA 2.005 58.141 56.100 0.060 0.000 0.959 102 R CB -0.645 29.694 30.300 0.066 0.000 0.856 102 R HN 0.579 nan 8.270 nan 0.000 0.437 103 Q N -0.643 119.203 119.800 0.076 0.000 2.172 103 Q HA 0.087 4.427 4.340 0.000 0.000 0.200 103 Q C 1.793 177.862 176.000 0.115 0.000 0.964 103 Q CA 1.764 57.617 55.803 0.084 0.000 0.855 103 Q CB -0.249 28.529 28.738 0.066 0.000 0.918 103 Q HN 0.412 nan 8.270 nan 0.000 0.444 104 A N 0.140 123.042 122.820 0.136 0.000 1.930 104 A HA -0.141 4.179 4.320 0.000 0.000 0.217 104 A C 2.105 179.821 177.584 0.220 0.000 1.175 104 A CA 1.393 53.557 52.037 0.212 0.000 0.627 104 A CB -0.578 18.596 19.000 0.290 0.000 0.815 104 A HN 0.532 nan 8.150 nan 0.000 0.443 105 M N -0.453 119.236 119.600 0.149 0.000 2.080 105 M HA -0.140 4.340 4.480 0.000 0.000 0.260 105 M C 2.032 178.441 176.300 0.180 0.000 1.068 105 M CA 1.786 57.177 55.300 0.153 0.000 1.109 105 M CB -0.379 32.297 32.600 0.126 0.000 1.342 105 M HN 0.472 nan 8.290 nan 0.000 0.405 106 I N 0.094 120.751 120.570 0.146 0.000 2.202 106 I HA -0.327 3.843 4.170 0.000 0.000 0.242 106 I C 1.783 177.975 176.117 0.126 0.000 1.091 106 I CA 1.237 62.606 61.300 0.115 0.000 1.368 106 I CB -0.675 37.379 38.000 0.089 0.000 1.058 106 I HN 0.259 nan 8.210 nan 0.000 0.410 107 D N -0.309 120.186 120.400 0.160 0.000 2.117 107 D HA -0.239 4.401 4.640 0.000 0.000 0.197 107 D C 1.981 178.448 176.300 0.278 0.000 0.987 107 D CA 1.510 55.624 54.000 0.189 0.000 0.829 107 D CB -0.453 40.464 40.800 0.194 0.000 0.961 107 D HN 0.445 nan 8.370 nan 0.000 0.460 108 H N 0.416 119.635 119.070 0.249 0.000 2.321 108 H HA -0.005 4.551 4.556 0.000 0.000 0.300 108 H C 2.195 177.639 175.328 0.194 0.000 1.087 108 H CA 1.299 57.541 56.048 0.323 0.000 1.319 108 H CB -0.302 29.615 29.762 0.258 0.000 1.379 108 H HN 0.020 nan 8.280 nan 0.000 0.501 109 I N 0.459 121.125 120.570 0.160 0.000 2.145 109 I HA -0.374 3.796 4.170 0.000 0.000 0.244 109 I C 2.059 178.105 176.117 -0.120 0.000 1.075 109 I CA 1.503 62.785 61.300 -0.030 0.000 1.332 109 I CB -0.333 37.653 38.000 -0.023 0.000 1.033 109 I HN 0.428 nan 8.210 nan 0.000 0.410 110 N N 0.880 119.548 118.700 -0.053 0.000 2.142 110 N HA -0.096 4.644 4.740 0.000 0.000 0.186 110 N C 1.907 177.313 175.510 -0.173 0.000 1.023 110 N CA 1.575 54.572 53.050 -0.088 0.000 0.852 110 N CB -0.716 37.751 38.487 -0.034 0.000 0.998 110 N HN 0.432 nan 8.380 nan 0.000 0.424 111 G N 0.975 109.627 108.800 -0.246 0.000 2.446 111 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 111 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 111 G C 1.715 176.310 174.900 -0.507 0.000 1.168 111 G CA 0.998 45.702 45.100 -0.660 0.000 0.771 111 G HN 0.197 nan 8.290 nan 0.000 0.551 112 V N 1.001 120.733 119.914 -0.303 0.000 2.283 112 V HA -0.119 4.001 4.120 0.000 0.000 0.243 112 V C 2.902 178.998 176.094 0.002 0.000 1.039 112 V CA 1.919 64.214 62.300 -0.007 0.000 1.016 112 V CB -0.464 31.362 31.823 0.004 0.000 0.650 112 V HN 0.334 nan 8.190 nan 0.000 0.449 113 M N 0.513 120.005 119.600 -0.179 0.000 2.159 113 M HA -0.093 4.387 4.480 0.000 0.000 0.263 113 M C 2.304 178.587 176.300 -0.029 0.000 1.063 113 M CA 2.063 57.299 55.300 -0.106 0.000 1.110 113 M CB -0.944 31.495 32.600 -0.268 0.000 1.374 113 M HN 0.510 nan 8.290 nan 0.000 0.411 114 G N -0.911 107.816 108.800 -0.122 0.000 2.418 114 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 114 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 114 G C 1.190 175.964 174.900 -0.211 0.000 1.158 114 G CA 1.360 46.375 45.100 -0.141 0.000 0.771 114 G HN 0.465 nan 8.290 nan 0.000 0.545 115 H N -0.436 118.354 119.070 -0.466 0.000 2.387 115 H HA -0.032 4.524 4.556 0.000 0.000 0.299 115 H C 1.208 176.081 175.328 -0.757 0.000 1.090 115 H CA 1.205 56.771 56.048 -0.803 0.000 1.332 115 H CB -0.107 28.681 29.762 -1.623 0.000 1.386 115 H HN 0.436 nan 8.280 nan 0.000 0.516 116 Y N 0.452 120.595 120.300 -0.263 0.000 2.571 116 Y HA 0.210 4.760 4.550 0.000 0.000 0.275 116 Y C 0.673 176.484 175.900 -0.148 0.000 1.179 116 Y CA -0.400 57.540 58.100 -0.267 0.000 1.242 116 Y CB -0.116 38.301 38.460 -0.072 0.000 1.126 116 Y HN -0.035 nan 8.280 nan 0.000 0.524 117 K N 0.707 121.077 120.400 -0.050 0.000 2.466 117 K HA 0.116 4.436 4.320 0.000 0.000 0.278 117 K C 1.252 177.853 176.600 0.002 0.000 1.048 117 K CA 1.244 57.533 56.287 0.003 0.000 1.088 117 K CB -0.131 32.342 32.500 -0.045 0.000 0.884 117 K HN 0.641 nan 8.250 nan 0.000 0.478 118 G N 3.696 112.526 108.800 0.050 0.000 2.184 118 G HA2 -0.310 3.650 3.960 0.000 0.000 0.264 118 G HA3 -0.310 3.650 3.960 0.000 0.000 0.264 118 G C 0.541 175.468 174.900 0.046 0.000 0.975 118 G CA 0.695 45.820 45.100 0.042 0.000 0.642 118 G HN 0.719 nan 8.290 nan 0.000 0.536 119 K N -0.468 119.957 120.400 0.043 0.000 2.358 119 K HA 0.376 4.696 4.320 0.000 0.000 0.200 119 K C 0.249 176.892 176.600 0.072 0.000 1.030 119 K CA -0.069 56.257 56.287 0.065 0.000 1.097 119 K CB 0.830 33.290 32.500 -0.066 0.000 0.862 119 K HN 0.311 nan 8.250 nan 0.000 0.534 120 I N 0.749 121.325 120.570 0.011 0.000 2.418 120 I HA 0.201 4.371 4.170 0.000 0.000 0.287 120 I C 1.018 177.080 176.117 -0.092 0.000 1.008 120 I CA -0.369 60.852 61.300 -0.132 0.000 1.104 120 I CB 1.179 38.957 38.000 -0.370 0.000 1.264 120 I HN -0.052 nan 8.210 nan 0.000 0.438 121 A N 6.316 129.070 122.820 -0.110 0.000 1.873 121 A HA -0.038 4.282 4.320 0.000 0.000 0.215 121 A C 0.746 178.308 177.584 -0.037 0.000 1.186 121 A CA 1.184 53.187 52.037 -0.058 0.000 0.616 121 A CB 0.050 19.000 19.000 -0.083 0.000 0.823 121 A HN 0.773 nan 8.150 nan 0.000 0.442 122 Q N -3.201 116.535 119.800 -0.107 0.000 2.389 122 Q HA 0.503 4.843 4.340 0.000 0.000 0.277 122 Q C -1.946 173.988 176.000 -0.110 0.000 1.082 122 Q CA -0.344 55.446 55.803 -0.023 0.000 0.810 122 Q CB 1.973 30.723 28.738 0.020 0.000 1.374 122 Q HN 0.533 nan 8.270 nan 0.000 0.422 123 W N 1.411 122.745 121.300 0.057 0.000 2.600 123 W HA 0.315 4.975 4.660 0.000 0.000 0.325 123 W C -0.730 175.810 176.519 0.035 0.000 1.034 123 W CA -0.533 56.837 57.345 0.043 0.000 1.226 123 W CB 1.634 31.115 29.460 0.035 0.000 1.379 123 W HN 0.471 nan 8.180 nan 0.000 0.466 124 D N 3.555 124.158 120.400 0.337 0.000 2.416 124 D HA 0.031 4.671 4.640 0.000 0.000 0.240 124 D C 1.067 177.441 176.300 0.124 0.000 1.250 124 D CA 0.280 54.379 54.000 0.165 0.000 0.967 124 D CB 1.175 42.019 40.800 0.074 0.000 1.059 124 D HN 0.122 nan 8.370 nan 0.000 0.512 125 V N 1.917 121.836 119.914 0.008 0.000 2.407 125 V HA -0.076 4.044 4.120 0.000 0.000 0.245 125 V C 1.037 177.034 176.094 -0.162 0.000 1.041 125 V CA 0.894 63.077 62.300 -0.195 0.000 1.040 125 V CB 0.205 31.648 31.823 -0.633 0.000 0.671 125 V HN 0.265 nan 8.190 nan 0.000 0.455 126 V N 0.774 120.620 119.914 -0.114 0.000 2.588 126 V HA 0.510 4.630 4.120 0.000 0.000 0.304 126 V C -0.943 175.140 176.094 -0.019 0.000 1.042 126 V CA -0.706 61.643 62.300 0.082 0.000 0.877 126 V CB 1.870 33.830 31.823 0.227 0.000 0.996 126 V HN 0.442 nan 8.190 nan 0.000 0.425 127 N N 2.219 120.894 118.700 -0.041 0.000 2.346 127 N HA 0.403 5.143 4.740 0.000 0.000 0.289 127 N C -0.411 175.103 175.510 0.006 0.000 1.027 127 N CA -0.452 52.415 53.050 -0.305 0.000 0.864 127 N CB 1.443 39.472 38.487 -0.763 0.000 1.370 127 N HN 0.741 nan 8.380 nan 0.000 0.481 128 E N 1.258 121.461 120.200 0.006 0.000 2.271 128 E HA -0.231 4.120 4.350 0.000 0.000 0.223 128 E C -0.376 176.539 176.600 0.525 0.000 1.223 128 E CA 0.622 57.210 56.400 0.314 0.000 0.704 128 E CB -1.266 28.752 29.700 0.529 0.000 1.194 128 E HN 0.591 nan 8.360 nan 0.000 0.375 129 A N 0.033 123.216 122.820 0.605 0.000 2.308 129 A HA 0.302 4.622 4.320 0.000 0.000 0.217 129 A C 0.114 177.837 177.584 0.233 0.000 1.216 129 A CA 0.120 52.479 52.037 0.537 0.000 0.864 129 A CB 0.369 19.739 19.000 0.617 0.000 0.902 129 A HN 0.206 nan 8.150 nan 0.000 0.499 130 F N -0.389 119.675 119.950 0.190 0.000 2.458 130 F HA 0.511 5.038 4.527 0.000 0.000 0.330 130 F C 0.959 176.772 175.800 0.023 0.000 1.082 130 F CA -0.766 57.280 58.000 0.077 0.000 0.995 130 F CB 1.667 40.695 39.000 0.048 0.000 1.170 130 F HN -0.043 nan 8.300 nan 0.000 0.478 131 S N 0.700 116.468 115.700 0.114 0.000 2.585 131 S HA 0.070 4.540 4.470 0.000 0.000 0.273 131 S C 0.443 175.110 174.600 0.111 0.000 1.339 131 S CA -0.520 57.721 58.200 0.067 0.000 1.028 131 S CB 0.337 63.550 63.200 0.021 0.000 0.906 131 S HN 0.589 nan 8.310 nan 0.000 0.528 132 D N 1.428 121.907 120.400 0.132 0.000 2.358 132 D HA 0.070 4.710 4.640 0.000 0.000 0.224 132 D C 0.423 176.858 176.300 0.225 0.000 1.123 132 D CA 0.108 54.240 54.000 0.219 0.000 0.833 132 D CB 0.093 41.037 40.800 0.241 0.000 0.946 132 D HN 0.710 nan 8.370 nan 0.000 0.505 133 D N -0.593 119.886 120.400 0.132 0.000 2.325 133 D HA 0.056 4.696 4.640 0.000 0.000 0.225 133 D C 1.552 177.900 176.300 0.080 0.000 1.096 133 D CA 0.154 54.217 54.000 0.105 0.000 0.844 133 D CB -0.174 40.656 40.800 0.050 0.000 0.925 133 D HN 0.132 nan 8.370 nan 0.000 0.513 134 G N 0.534 109.364 108.800 0.049 0.000 2.196 134 G HA2 -0.406 3.554 3.960 0.000 0.000 0.268 134 G HA3 -0.406 3.554 3.960 0.000 0.000 0.268 134 G C 1.211 175.939 174.900 -0.286 0.000 0.975 134 G CA 1.106 46.065 45.100 -0.235 0.000 0.648 134 G HN 0.699 nan 8.290 nan 0.000 0.538 135 S N -0.906 114.700 115.700 -0.157 0.000 2.446 135 S HA 0.373 4.843 4.470 0.000 0.000 0.225 135 S C 2.453 176.967 174.600 -0.143 0.000 1.016 135 S CA 1.581 59.708 58.200 -0.122 0.000 0.943 135 S CB 0.045 63.208 63.200 -0.061 0.000 0.786 135 S HN 2.381 nan 8.310 nan 0.000 0.508 136 G N 0.516 109.221 108.800 -0.157 0.000 2.217 136 G HA2 -0.122 3.838 3.960 0.000 0.000 0.246 136 G HA3 -0.122 3.838 3.960 0.000 0.000 0.246 136 G C 0.479 175.447 174.900 0.113 0.000 0.990 136 G CA 0.054 45.107 45.100 -0.079 0.000 0.627 136 G HN 1.091 nan 8.290 nan 0.000 0.522 137 G N -0.439 108.386 108.800 0.041 0.000 2.588 137 G HA2 0.560 4.520 3.960 0.000 0.000 0.281 137 G HA3 0.560 4.520 3.960 0.000 0.000 0.281 137 G C 0.326 175.119 174.900 -0.179 0.000 1.236 137 G CA -0.587 44.504 45.100 -0.015 0.000 0.969 137 G HN 0.356 nan 8.290 nan 0.000 0.504 138 R N -0.330 119.940 120.500 -0.383 0.000 2.738 138 R HA 0.141 4.481 4.340 0.000 0.000 0.268 138 R C 0.815 176.974 176.300 -0.235 0.000 1.062 138 R CA -0.333 55.443 56.100 -0.540 0.000 1.158 138 R CB 0.500 30.598 30.300 -0.337 0.000 1.046 138 R HN 0.602 nan 8.270 nan 0.000 0.493 139 R N 0.419 120.813 120.500 -0.176 0.000 2.707 139 R HA -0.064 4.276 4.340 0.000 0.000 0.270 139 R C 0.009 176.259 176.300 -0.084 0.000 1.083 139 R CA 0.017 56.057 56.100 -0.101 0.000 1.182 139 R CB 0.329 30.573 30.300 -0.093 0.000 1.084 139 R HN 0.451 nan 8.270 nan 0.000 0.528 140 D N 0.897 121.239 120.400 -0.096 0.000 2.895 140 D HA 0.079 4.719 4.640 0.000 0.000 0.258 140 D C -0.401 175.837 176.300 -0.103 0.000 1.311 140 D CA -0.215 53.736 54.000 -0.082 0.000 0.843 140 D CB 0.025 40.784 40.800 -0.067 0.000 1.055 140 D HN 0.500 nan 8.370 nan 0.000 0.486 141 S N -0.429 115.193 115.700 -0.129 0.000 2.617 141 S HA 0.010 4.480 4.470 0.000 0.000 0.259 141 S C 1.662 176.153 174.600 -0.182 0.000 1.301 141 S CA -0.419 57.688 58.200 -0.155 0.000 0.984 141 S CB 0.703 63.806 63.200 -0.161 0.000 0.954 141 S HN 0.324 nan 8.310 nan 0.000 0.572 142 N N 1.375 119.963 118.700 -0.187 0.000 2.094 142 N HA -0.202 4.538 4.740 0.000 0.000 0.191 142 N C 1.540 176.874 175.510 -0.294 0.000 1.023 142 N CA 1.844 54.775 53.050 -0.199 0.000 0.857 142 N CB -1.183 37.196 38.487 -0.180 0.000 1.013 142 N HN 0.674 nan 8.380 nan 0.000 0.426 143 L N -0.421 120.520 121.223 -0.471 0.000 2.017 143 L HA -0.170 4.170 4.340 0.000 0.000 0.208 143 L C 2.848 179.163 176.870 -0.926 0.000 1.073 143 L CA 1.624 55.953 54.840 -0.853 0.000 0.745 143 L CB -0.649 40.508 42.059 -1.503 0.000 0.894 143 L HN 0.242 nan 8.230 nan 0.000 0.432 144 Q N 0.588 120.005 119.800 -0.639 0.000 2.135 144 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 144 Q C 2.179 178.138 176.000 -0.068 0.000 0.981 144 Q CA 1.613 57.327 55.803 -0.149 0.000 0.856 144 Q CB -0.108 28.639 28.738 0.015 0.000 0.902 144 Q HN 0.248 nan 8.270 nan 0.000 0.425 145 R N -0.604 119.824 120.500 -0.121 0.000 2.285 145 R HA -0.055 4.285 4.340 0.000 0.000 0.213 145 R C 1.923 178.194 176.300 -0.048 0.000 1.068 145 R CA 1.342 57.401 56.100 -0.068 0.000 1.004 145 R CB -0.219 30.035 30.300 -0.077 0.000 0.873 145 R HN 0.504 nan 8.270 nan 0.000 0.467 146 T N -2.864 111.652 114.554 -0.063 0.000 3.085 146 T HA 0.152 4.502 4.350 0.000 0.000 0.263 146 T C 0.801 175.532 174.700 0.052 0.000 1.127 146 T CA 0.535 62.630 62.100 -0.009 0.000 1.103 146 T CB 0.435 69.297 68.868 -0.011 0.000 0.921 146 T HN 0.311 nan 8.240 nan 0.000 0.510 147 G N 0.621 109.472 108.800 0.086 0.000 2.535 147 G HA2 -0.045 3.915 3.960 0.000 0.000 0.662 147 G HA3 -0.045 3.915 3.960 0.000 0.000 0.662 147 G C -0.104 174.940 174.900 0.239 0.000 1.417 147 G CA -0.223 44.953 45.100 0.127 0.000 0.866 147 G HN 0.140 nan 8.290 nan 0.000 0.647 148 N N 0.334 119.140 118.700 0.177 0.000 2.223 148 N HA -0.118 4.622 4.740 0.000 0.000 0.185 148 N C 1.922 177.517 175.510 0.142 0.000 1.016 148 N CA 2.017 55.172 53.050 0.175 0.000 0.863 148 N CB 0.080 38.619 38.487 0.087 0.000 0.983 148 N HN 0.657 nan 8.380 nan 0.000 0.429 149 D N 0.070 120.546 120.400 0.127 0.000 2.392 149 D HA -0.168 4.472 4.640 0.000 0.000 0.228 149 D C 1.684 178.048 176.300 0.108 0.000 1.003 149 D CA 0.174 54.222 54.000 0.080 0.000 0.917 149 D CB -0.918 39.919 40.800 0.061 0.000 0.890 149 D HN 0.628 nan 8.370 nan 0.000 0.532 150 W N 1.694 123.037 121.300 0.071 0.000 2.338 150 W HA -0.167 4.493 4.660 0.000 0.000 0.304 150 W C 1.603 178.193 176.519 0.119 0.000 1.212 150 W CA 0.231 57.621 57.345 0.076 0.000 1.264 150 W CB -1.070 28.427 29.460 0.063 0.000 1.142 150 W HN -0.069 nan 8.180 nan 0.000 0.512 151 I N 1.365 121.518 120.570 -0.695 0.000 2.179 151 I HA -0.299 3.871 4.170 0.000 0.000 0.242 151 I C 2.792 178.914 176.117 0.008 0.000 1.088 151 I CA 2.214 63.207 61.300 -0.512 0.000 1.357 151 I CB -0.783 36.957 38.000 -0.433 0.000 1.051 151 I HN 0.048 nan 8.210 nan 0.000 0.409 152 E N 1.094 121.245 120.200 -0.081 0.000 2.038 152 E HA -0.215 4.135 4.350 0.000 0.000 0.195 152 E C 2.306 178.872 176.600 -0.056 0.000 1.000 152 E CA 1.893 58.153 56.400 -0.234 0.000 0.803 152 E CB 0.090 29.617 29.700 -0.288 0.000 0.750 152 E HN 0.259 nan 8.360 nan 0.000 0.448 153 V N 1.270 121.185 119.914 0.003 0.000 2.392 153 V HA -0.289 3.831 4.120 0.000 0.000 0.249 153 V C 2.442 178.573 176.094 0.061 0.000 1.059 153 V CA 1.741 64.068 62.300 0.045 0.000 1.051 153 V CB -0.894 30.981 31.823 0.087 0.000 0.658 153 V HN 0.450 nan 8.190 nan 0.000 0.455 154 A N -0.256 122.606 122.820 0.070 0.000 1.883 154 A HA -0.214 4.106 4.320 0.000 0.000 0.217 154 A C 2.049 179.590 177.584 -0.070 0.000 1.186 154 A CA 2.064 54.106 52.037 0.008 0.000 0.624 154 A CB -0.744 18.241 19.000 -0.025 0.000 0.822 154 A HN 0.463 nan 8.150 nan 0.000 0.444 155 F N -0.511 119.428 119.950 -0.018 0.000 2.146 155 F HA -0.060 4.467 4.527 0.000 0.000 0.298 155 F C 2.589 178.369 175.800 -0.032 0.000 1.096 155 F CA 1.665 59.653 58.000 -0.019 0.000 1.275 155 F CB -0.329 38.642 39.000 -0.048 0.000 1.008 155 F HN 0.079 nan 8.300 nan 0.000 0.480 156 R N -0.299 120.269 120.500 0.114 0.000 2.080 156 R HA -0.156 4.184 4.340 0.000 0.000 0.236 156 R C 2.151 178.472 176.300 0.036 0.000 1.137 156 R CA 2.148 58.277 56.100 0.049 0.000 0.943 156 R CB -0.987 29.319 30.300 0.010 0.000 0.846 156 R HN 0.212 nan 8.270 nan 0.000 0.431 157 T N 0.798 115.368 114.554 0.026 0.000 2.635 157 T HA -0.242 4.108 4.350 0.000 0.000 0.267 157 T C 1.908 176.602 174.700 -0.010 0.000 1.040 157 T CA 1.687 63.793 62.100 0.010 0.000 1.156 157 T CB -0.412 68.464 68.868 0.013 0.000 0.863 157 T HN 0.434 nan 8.240 nan 0.000 0.430 158 A N 1.428 124.229 122.820 -0.031 0.000 1.978 158 A HA -0.137 4.183 4.320 0.000 0.000 0.220 158 A C 2.250 179.835 177.584 0.002 0.000 1.170 158 A CA 2.078 54.077 52.037 -0.062 0.000 0.636 158 A CB -0.544 18.388 19.000 -0.113 0.000 0.810 158 A HN 0.361 nan 8.150 nan 0.000 0.448 159 R N 0.120 120.647 120.500 0.046 0.000 2.066 159 R HA 0.033 4.373 4.340 0.000 0.000 0.232 159 R C 2.190 178.513 176.300 0.038 0.000 1.131 159 R CA 1.931 58.069 56.100 0.063 0.000 0.955 159 R CB -0.901 29.442 30.300 0.072 0.000 0.851 159 R HN 0.349 nan 8.270 nan 0.000 0.432 160 A N 0.508 123.342 122.820 0.023 0.000 1.883 160 A HA -0.080 4.240 4.320 0.000 0.000 0.217 160 A C 2.409 179.996 177.584 0.004 0.000 1.186 160 A CA 1.950 53.995 52.037 0.013 0.000 0.624 160 A CB -1.212 17.793 19.000 0.008 0.000 0.822 160 A HN 0.515 nan 8.150 nan 0.000 0.444 161 A N -1.431 121.383 122.820 -0.010 0.000 1.978 161 A HA -0.014 4.306 4.320 0.000 0.000 0.220 161 A C 1.027 178.605 177.584 -0.011 0.000 1.170 161 A CA 1.896 53.916 52.037 -0.029 0.000 0.636 161 A CB -0.130 18.828 19.000 -0.070 0.000 0.810 161 A HN 0.477 nan 8.150 nan 0.000 0.448 162 D N -3.067 117.344 120.400 0.019 0.000 2.634 162 D HA 0.262 4.903 4.640 0.000 0.000 0.236 162 D C -2.514 173.832 176.300 0.076 0.000 1.323 162 D CA -1.243 52.790 54.000 0.055 0.000 0.884 162 D CB 0.733 41.596 40.800 0.104 0.000 1.496 162 D HN -0.100 nan 8.370 nan 0.000 0.525 163 P HA -0.066 nan 4.420 nan 0.000 0.220 163 P C 1.121 178.466 177.300 0.075 0.000 1.144 163 P CA 1.150 64.286 63.100 0.061 0.000 0.800 163 P CB 0.342 32.067 31.700 0.042 0.000 0.772 164 A N -0.871 121.996 122.820 0.078 0.000 2.066 164 A HA 0.262 4.582 4.320 0.000 0.000 0.218 164 A C 1.343 178.987 177.584 0.099 0.000 1.157 164 A CA 0.787 52.870 52.037 0.078 0.000 0.670 164 A CB -0.855 18.185 19.000 0.066 0.000 0.804 164 A HN 0.249 nan 8.150 nan 0.000 0.453 165 A N 0.416 123.319 122.820 0.138 0.000 2.309 165 A HA 0.513 4.833 4.320 0.000 0.000 0.298 165 A C 0.064 177.752 177.584 0.173 0.000 1.165 165 A CA -0.635 51.503 52.037 0.168 0.000 0.821 165 A CB 0.265 19.439 19.000 0.289 0.000 1.102 165 A HN 0.371 nan 8.150 nan 0.000 0.500 166 K N 1.406 121.897 120.400 0.151 0.000 2.448 166 K HA 0.239 4.559 4.320 0.000 0.000 0.278 166 K C -0.954 175.784 176.600 0.229 0.000 1.009 166 K CA 0.446 56.833 56.287 0.167 0.000 0.995 166 K CB 0.351 32.934 32.500 0.139 0.000 0.917 166 K HN 0.562 nan 8.250 nan 0.000 0.481 167 L N 3.855 125.239 121.223 0.268 0.000 2.280 167 L HA 0.312 4.652 4.340 0.000 0.000 0.287 167 L C -0.520 176.627 176.870 0.461 0.000 1.023 167 L CA -0.914 54.155 54.840 0.382 0.000 0.819 167 L CB 1.312 43.657 42.059 0.476 0.000 1.212 167 L HN 0.652 nan 8.230 nan 0.000 0.420 168 c N 2.133 120.980 118.600 0.412 0.000 2.376 168 c HA 0.411 4.981 4.570 0.000 0.000 0.335 168 c C -0.109 174.267 174.090 0.477 0.000 1.229 168 c CA -0.846 55.694 56.329 0.351 0.000 1.867 168 c CB 1.161 43.777 42.510 0.177 0.000 2.319 168 c HN 0.597 nan 8.230 nan 0.000 0.515 169 Y N 2.987 123.502 120.300 0.358 0.000 2.320 169 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 169 Y C -0.073 175.837 175.900 0.017 0.000 1.055 169 Y CA -0.054 58.209 58.100 0.272 0.000 1.143 169 Y CB 0.484 39.079 38.460 0.225 0.000 1.193 169 Y HN 0.792 nan 8.280 nan 0.000 0.477 170 N N 4.221 122.394 118.700 -0.879 0.000 2.249 170 N HA 0.403 5.143 4.740 0.000 0.000 0.296 170 N C -2.138 172.944 175.510 -0.715 0.000 1.051 170 N CA -0.404 52.273 53.050 -0.623 0.000 0.815 170 N CB 1.391 39.677 38.487 -0.335 0.000 1.487 170 N HN 0.746 nan 8.380 nan 0.000 0.475 171 D N 0.309 120.429 120.400 -0.465 0.000 2.639 171 D HA 0.272 4.912 4.640 0.000 0.000 0.271 171 D C -1.506 174.727 176.300 -0.111 0.000 1.254 171 D CA -0.262 53.581 54.000 -0.262 0.000 0.810 171 D CB 1.012 41.686 40.800 -0.209 0.000 1.351 171 D HN 0.421 nan 8.370 nan 0.000 0.427 172 Y N -0.458 119.807 120.300 -0.058 0.000 2.549 172 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 172 Y C 0.555 176.497 175.900 0.072 0.000 1.053 172 Y CA -0.867 57.214 58.100 -0.031 0.000 1.105 172 Y CB 0.779 39.243 38.460 0.006 0.000 1.258 172 Y HN 0.592 nan 8.280 nan 0.000 0.478 173 N N 0.765 119.576 118.700 0.186 0.000 2.741 173 N HA -0.233 4.507 4.740 0.000 0.000 0.250 173 N C -0.147 175.514 175.510 0.252 0.000 1.115 173 N CA 0.952 54.112 53.050 0.184 0.000 0.724 173 N CB -1.085 37.534 38.487 0.220 0.000 1.090 173 N HN 0.804 nan 8.380 nan 0.000 0.558 174 I N -3.750 116.951 120.570 0.218 0.000 3.856 174 I HA 0.303 4.473 4.170 0.000 0.000 0.330 174 I C 0.780 177.169 176.117 0.453 0.000 1.546 174 I CA -0.358 61.126 61.300 0.307 0.000 1.132 174 I CB 0.525 38.635 38.000 0.183 0.000 1.157 174 I HN -0.116 nan 8.210 nan 0.000 0.440 175 E N 0.946 121.358 120.200 0.353 0.000 2.216 175 E HA 0.095 4.445 4.350 0.000 0.000 0.192 175 E C 0.662 177.498 176.600 0.393 0.000 0.973 175 E CA 0.214 56.826 56.400 0.353 0.000 0.851 175 E CB 0.077 29.807 29.700 0.049 0.000 0.804 175 E HN 0.368 nan 8.360 nan 0.000 0.477 176 N N 0.758 119.652 118.700 0.322 0.000 2.411 176 N HA -0.067 4.673 4.740 0.000 0.000 0.259 176 N C 0.076 175.806 175.510 0.366 0.000 1.103 176 N CA -0.063 53.163 53.050 0.294 0.000 0.954 176 N CB 0.359 38.962 38.487 0.193 0.000 1.085 176 N HN 0.300 nan 8.380 nan 0.000 0.485 177 W N 3.558 124.943 121.300 0.142 0.000 2.374 177 W HA -0.185 4.475 4.660 -0.000 0.000 0.288 177 W C 1.263 177.836 176.519 0.090 0.000 1.218 177 W CA 1.763 59.170 57.345 0.103 0.000 1.245 177 W CB 0.222 29.702 29.460 0.034 0.000 1.126 177 W HN 0.606 nan 8.180 nan 0.000 0.545 178 T N -3.127 111.462 114.554 0.058 0.000 3.081 178 T HA -0.068 4.282 4.350 0.000 0.000 0.250 178 T C 0.549 175.268 174.700 0.032 0.000 1.100 178 T CA -0.287 61.778 62.100 -0.059 0.000 1.038 178 T CB -0.692 68.211 68.868 0.059 0.000 0.962 178 T HN 0.239 nan 8.240 nan 0.000 0.516 179 W N 1.057 122.303 121.300 -0.090 0.000 2.251 179 W HA 0.538 5.198 4.660 0.000 0.000 0.329 179 W C 1.081 177.553 176.519 -0.079 0.000 1.234 179 W CA -0.645 56.669 57.345 -0.051 0.000 1.228 179 W CB 1.334 30.799 29.460 0.009 0.000 1.135 179 W HN 0.180 nan 8.180 nan 0.000 0.576 180 A N 4.229 126.513 122.820 -0.893 0.000 1.930 180 A HA -0.218 4.102 4.320 0.000 0.000 0.217 180 A C 2.052 179.258 177.584 -0.630 0.000 1.175 180 A CA 1.774 53.369 52.037 -0.736 0.000 0.627 180 A CB -0.532 18.007 19.000 -0.769 0.000 0.815 180 A HN 0.786 nan 8.150 nan 0.000 0.443 181 K N -0.689 119.186 120.400 -0.875 0.000 2.002 181 K HA -0.138 4.182 4.320 0.000 0.000 0.209 181 K C 2.040 178.529 176.600 -0.185 0.000 1.048 181 K CA 1.886 57.968 56.287 -0.343 0.000 0.930 181 K CB -0.402 32.048 32.500 -0.084 0.000 0.714 181 K HN 0.440 nan 8.250 nan 0.000 0.438 182 T N 1.550 116.076 114.554 -0.047 0.000 2.685 182 T HA -0.180 4.170 4.350 0.000 0.000 0.268 182 T C 1.810 176.523 174.700 0.022 0.000 1.034 182 T CA 1.358 63.523 62.100 0.109 0.000 1.149 182 T CB -0.177 68.819 68.868 0.213 0.000 0.860 182 T HN 0.291 nan 8.240 nan 0.000 0.449 183 Q N 0.269 119.962 119.800 -0.178 0.000 2.172 183 Q HA 0.070 4.410 4.340 0.000 0.000 0.200 183 Q C 2.771 178.690 176.000 -0.134 0.000 0.964 183 Q CA 1.356 57.023 55.803 -0.226 0.000 0.855 183 Q CB -0.912 27.627 28.738 -0.332 0.000 0.918 183 Q HN 0.632 nan 8.270 nan 0.000 0.444 184 G N 0.321 109.015 108.800 -0.176 0.000 2.418 184 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 184 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 184 G C 1.596 176.267 174.900 -0.381 0.000 1.158 184 G CA 1.005 46.016 45.100 -0.147 0.000 0.771 184 G HN 0.266 nan 8.290 nan 0.000 0.545 185 V N -0.280 119.281 119.914 -0.589 0.000 2.379 185 V HA -0.130 3.990 4.120 0.000 0.000 0.245 185 V C 2.242 178.229 176.094 -0.179 0.000 1.044 185 V CA 1.596 63.515 62.300 -0.634 0.000 1.036 185 V CB -0.723 30.879 31.823 -0.369 0.000 0.664 185 V HN 0.470 nan 8.190 nan 0.000 0.453 186 Y N 2.075 122.311 120.300 -0.107 0.000 2.128 186 Y HA -0.286 4.264 4.550 0.000 0.000 0.284 186 Y C 2.512 178.210 175.900 -0.337 0.000 1.154 186 Y CA 2.185 60.036 58.100 -0.415 0.000 1.149 186 Y CB -0.347 37.818 38.460 -0.492 0.000 0.976 186 Y HN 0.291 nan 8.280 nan 0.000 0.505 187 N N 0.165 118.752 118.700 -0.189 0.000 2.166 187 N HA -0.239 4.501 4.740 0.000 0.000 0.186 187 N C 2.021 177.346 175.510 -0.308 0.000 1.019 187 N CA 1.812 54.729 53.050 -0.221 0.000 0.856 187 N CB -0.590 37.840 38.487 -0.096 0.000 0.993 187 N HN 0.568 nan 8.380 nan 0.000 0.426 188 M N 0.378 119.767 119.600 -0.351 0.000 2.099 188 M HA -0.103 4.377 4.480 0.000 0.000 0.262 188 M C 1.601 177.438 176.300 -0.772 0.000 1.067 188 M CA 1.323 56.310 55.300 -0.522 0.000 1.124 188 M CB 0.002 32.272 32.600 -0.551 0.000 1.353 188 M HN -0.122 nan 8.290 nan 0.000 0.410 189 V N 0.742 120.270 119.914 -0.643 0.000 2.407 189 V HA -0.258 3.862 4.120 0.000 0.000 0.248 189 V C 2.617 178.497 176.094 -0.356 0.000 1.055 189 V CA 1.920 63.922 62.300 -0.497 0.000 1.049 189 V CB -1.075 30.602 31.823 -0.243 0.000 0.662 189 V HN 0.537 nan 8.190 nan 0.000 0.455 190 R N 0.106 120.332 120.500 -0.457 0.000 2.096 190 R HA -0.203 4.137 4.340 0.000 0.000 0.235 190 R C 2.111 178.299 176.300 -0.187 0.000 1.127 190 R CA 2.075 57.953 56.100 -0.369 0.000 0.968 190 R CB -0.481 29.520 30.300 -0.498 0.000 0.861 190 R HN 0.600 nan 8.270 nan 0.000 0.440 191 D N -0.185 120.114 120.400 -0.169 0.000 2.097 191 D HA -0.168 4.472 4.640 0.000 0.000 0.197 191 D C 1.767 178.137 176.300 0.117 0.000 0.984 191 D CA 1.128 55.108 54.000 -0.034 0.000 0.826 191 D CB -0.151 40.632 40.800 -0.028 0.000 0.973 191 D HN 0.076 nan 8.370 nan 0.000 0.460 192 F N 1.134 120.994 119.950 -0.150 0.000 2.095 192 F HA -0.092 4.435 4.527 0.000 0.000 0.298 192 F C 2.357 178.079 175.800 -0.131 0.000 1.104 192 F CA 0.930 58.839 58.000 -0.152 0.000 1.232 192 F CB -0.760 38.110 39.000 -0.216 0.000 0.987 192 F HN -0.006 nan 8.300 nan 0.000 0.475 193 K N 0.393 120.837 120.400 0.073 0.000 2.097 193 K HA -0.158 4.162 4.320 0.000 0.000 0.206 193 K C 1.974 178.569 176.600 -0.008 0.000 1.049 193 K CA 1.020 57.309 56.287 0.004 0.000 0.933 193 K CB -0.815 31.665 32.500 -0.034 0.000 0.717 193 K HN 0.423 nan 8.250 nan 0.000 0.442 194 Q N 0.084 119.876 119.800 -0.012 0.000 2.170 194 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 194 Q C 1.637 177.632 176.000 -0.008 0.000 0.976 194 Q CA 1.248 57.043 55.803 -0.014 0.000 0.858 194 Q CB 0.042 28.768 28.738 -0.019 0.000 0.907 194 Q HN 0.224 nan 8.270 nan 0.000 0.433 195 R N -1.338 119.160 120.500 -0.003 0.000 2.397 195 R HA 0.152 4.492 4.340 0.000 0.000 0.241 195 R C 0.509 176.785 176.300 -0.041 0.000 0.914 195 R CA 0.504 56.593 56.100 -0.019 0.000 1.071 195 R CB 1.078 31.369 30.300 -0.016 0.000 1.116 195 R HN 0.266 nan 8.270 nan 0.000 0.524 196 G N 1.726 110.502 108.800 -0.041 0.000 2.212 196 G HA2 -0.228 3.732 3.960 0.000 0.000 0.255 196 G HA3 -0.228 3.732 3.960 0.000 0.000 0.255 196 G C 0.013 174.857 174.900 -0.094 0.000 1.062 196 G CA -0.083 44.986 45.100 -0.050 0.000 0.815 196 G HN 0.108 nan 8.290 nan 0.000 0.497 197 V N 1.807 121.624 119.914 -0.162 0.000 2.508 197 V HA 0.351 4.471 4.120 0.000 0.000 0.281 197 V C -0.995 174.979 176.094 -0.199 0.000 1.041 197 V CA -0.900 61.225 62.300 -0.292 0.000 1.016 197 V CB 1.324 32.708 31.823 -0.731 0.000 0.984 197 V HN 0.309 nan 8.190 nan 0.000 0.478 198 P HA 0.259 nan 4.420 nan 0.000 0.252 198 P C -0.519 176.755 177.300 -0.044 0.000 1.727 198 P CA 0.231 63.312 63.100 -0.033 0.000 1.134 198 P CB 0.238 31.961 31.700 0.040 0.000 1.876 199 I N 2.114 122.597 120.570 -0.146 0.000 2.355 199 I HA 0.232 4.402 4.170 0.000 0.000 0.288 199 I C 0.412 176.526 176.117 -0.004 0.000 0.999 199 I CA -0.610 60.560 61.300 -0.215 0.000 1.163 199 I CB 1.512 39.258 38.000 -0.424 0.000 1.316 199 I HN -0.059 nan 8.210 nan 0.000 0.454 200 D N 6.015 126.474 120.400 0.097 0.000 2.240 200 D HA 0.053 4.693 4.640 0.000 0.000 0.206 200 D C 0.364 176.733 176.300 0.114 0.000 0.963 200 D CA 0.642 54.707 54.000 0.109 0.000 0.863 200 D CB 0.328 41.211 40.800 0.138 0.000 0.973 200 D HN 0.558 nan 8.370 nan 0.000 0.501 201 c N -0.754 117.928 118.600 0.137 0.000 3.173 201 c HA 0.739 5.309 4.570 0.000 0.000 0.310 201 c C -1.069 173.094 174.090 0.121 0.000 1.306 201 c CA -0.721 55.689 56.329 0.135 0.000 1.426 201 c CB 1.360 43.955 42.510 0.141 0.000 1.800 201 c HN -0.086 nan 8.230 nan 0.000 0.470 202 V N 2.174 122.126 119.914 0.064 0.000 2.604 202 V HA 0.791 4.911 4.120 0.000 0.000 0.305 202 V C 0.739 176.662 176.094 -0.284 0.000 1.043 202 V CA 0.375 62.605 62.300 -0.115 0.000 0.888 202 V CB 1.829 33.509 31.823 -0.237 0.000 0.995 202 V HN 1.337 nan 8.190 nan 0.000 0.429 203 G N 3.136 111.706 108.800 -0.383 0.000 2.370 203 G HA2 0.628 4.588 3.960 0.000 0.000 0.317 203 G HA3 0.628 4.588 3.960 0.000 0.000 0.317 203 G C -1.083 173.489 174.900 -0.547 0.000 1.162 203 G CA -0.268 44.641 45.100 -0.319 0.000 0.922 203 G HN 0.449 nan 8.290 nan 0.000 0.454 204 F N 1.613 121.520 119.950 -0.072 0.000 2.313 204 F HA 0.274 4.801 4.527 0.000 0.000 0.369 204 F C 1.698 177.403 175.800 -0.158 0.000 1.109 204 F CA -0.527 57.437 58.000 -0.059 0.000 1.132 204 F CB 1.903 40.986 39.000 0.139 0.000 1.291 204 F HN 0.517 nan 8.300 nan 0.000 0.496 205 Q N 1.294 120.991 119.800 -0.172 0.000 2.135 205 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 205 Q C 0.800 176.470 176.000 -0.550 0.000 0.981 205 Q CA 1.519 57.067 55.803 -0.425 0.000 0.856 205 Q CB -0.095 28.355 28.738 -0.479 0.000 0.902 205 Q HN 0.798 nan 8.270 nan 0.000 0.425 206 S N 0.397 115.797 115.700 -0.499 0.000 3.706 206 S HA -0.126 4.344 4.470 0.000 0.000 0.363 206 S C -0.741 173.286 174.600 -0.956 0.000 0.999 206 S CA 0.143 57.819 58.200 -0.873 0.000 1.143 206 S CB -1.739 61.191 63.200 -0.451 0.000 0.902 206 S HN 0.419 nan 8.310 nan 0.000 0.476 207 H N 0.635 119.374 119.070 -0.551 0.000 3.157 207 H HA 0.305 4.862 4.556 0.000 0.000 0.260 207 H C 0.153 175.269 175.328 -0.354 0.000 1.232 207 H CA -0.114 55.764 56.048 -0.283 0.000 1.488 207 H CB -0.371 29.334 29.762 -0.096 0.000 1.548 207 H HN 0.305 nan 8.280 nan 0.000 0.487 208 F N 3.455 123.469 119.950 0.106 0.000 2.404 208 F HA 0.175 4.702 4.527 0.000 0.000 0.345 208 F C 0.869 176.712 175.800 0.072 0.000 1.110 208 F CA -0.489 57.542 58.000 0.052 0.000 1.130 208 F CB 0.862 39.852 39.000 -0.018 0.000 1.129 208 F HN 0.587 nan 8.300 nan 0.000 0.500 209 N N -1.803 117.043 118.700 0.243 0.000 3.441 209 N HA 0.142 4.882 4.740 0.000 0.000 0.313 209 N C 0.157 175.732 175.510 0.109 0.000 1.526 209 N CA -0.187 52.953 53.050 0.149 0.000 0.871 209 N CB 0.106 38.675 38.487 0.136 0.000 1.779 209 N HN 0.187 nan 8.380 nan 0.000 0.529 210 S N -2.160 113.584 115.700 0.073 0.000 2.402 210 S HA 0.065 4.535 4.470 0.000 0.000 0.229 210 S C 1.657 176.278 174.600 0.035 0.000 1.021 210 S CA 1.161 59.390 58.200 0.048 0.000 0.974 210 S CB -1.158 62.063 63.200 0.034 0.000 0.800 210 S HN 0.828 nan 8.310 nan 0.000 0.484 211 G N 0.872 109.697 108.800 0.042 0.000 2.683 211 G HA2 0.239 4.199 3.960 0.000 0.000 0.213 211 G HA3 0.239 4.199 3.960 0.000 0.000 0.213 211 G C 0.507 175.402 174.900 -0.008 0.000 1.142 211 G CA 0.405 45.514 45.100 0.015 0.000 0.793 211 G HN 0.935 nan 8.290 nan 0.000 0.534 212 S N 0.508 116.231 115.700 0.039 0.000 2.356 212 S HA 0.516 4.986 4.470 0.000 0.000 0.171 212 S C -3.196 171.494 174.600 0.150 0.000 1.399 212 S CA -1.286 56.937 58.200 0.039 0.000 1.225 212 S CB 2.434 65.656 63.200 0.037 0.000 1.271 212 S HN -0.052 nan 8.310 nan 0.000 0.427 213 P HA 0.135 nan 4.420 nan 0.000 0.272 213 P C -0.226 177.173 177.300 0.166 0.000 1.223 213 P CA -0.242 62.942 63.100 0.139 0.000 0.784 213 P CB 0.213 31.941 31.700 0.046 0.000 0.923 214 Y N 2.473 122.705 120.300 -0.114 0.000 2.683 214 Y HA 0.128 4.678 4.550 0.000 0.000 0.340 214 Y C 0.248 176.014 175.900 -0.223 0.000 1.245 214 Y CA 0.668 58.444 58.100 -0.538 0.000 1.485 214 Y CB 0.181 38.157 38.460 -0.807 0.000 1.328 214 Y HN 0.348 nan 8.280 nan 0.000 0.603 215 N N 1.882 119.928 118.700 -1.091 0.000 2.324 215 N HA 0.063 4.803 4.740 0.000 0.000 0.285 215 N C -0.138 174.761 175.510 -1.018 0.000 1.076 215 N CA 0.211 52.795 53.050 -0.777 0.000 0.864 215 N CB 1.935 40.251 38.487 -0.286 0.000 1.632 215 N HN 0.707 nan 8.380 nan 0.000 0.478 216 S N 1.998 117.321 115.700 -0.630 0.000 2.547 216 S HA -0.144 4.326 4.470 0.000 0.000 0.235 216 S C 1.134 175.652 174.600 -0.137 0.000 0.980 216 S CA 0.949 58.953 58.200 -0.327 0.000 0.941 216 S CB -0.533 62.610 63.200 -0.094 0.000 0.763 216 S HN 0.718 nan 8.310 nan 0.000 0.532 217 N N 1.007 119.641 118.700 -0.110 0.000 2.571 217 N HA -0.060 4.680 4.740 0.000 0.000 0.189 217 N C 0.973 176.522 175.510 0.064 0.000 1.154 217 N CA 0.239 53.282 53.050 -0.012 0.000 0.907 217 N CB -1.043 37.492 38.487 0.079 0.000 0.977 217 N HN 0.379 nan 8.380 nan 0.000 0.449 218 F N 1.887 121.761 119.950 -0.126 0.000 2.120 218 F HA -0.087 4.440 4.527 0.000 0.000 0.300 218 F C 2.381 178.129 175.800 -0.088 0.000 1.095 218 F CA 1.201 59.169 58.000 -0.053 0.000 1.249 218 F CB -0.415 38.616 39.000 0.052 0.000 0.995 218 F HN 0.126 nan 8.300 nan 0.000 0.480 219 R N -0.506 119.908 120.500 -0.142 0.000 2.073 219 R HA -0.152 4.188 4.340 0.000 0.000 0.234 219 R C 2.141 178.264 176.300 -0.294 0.000 1.134 219 R CA 2.184 58.129 56.100 -0.258 0.000 0.952 219 R CB -0.693 29.525 30.300 -0.136 0.000 0.850 219 R HN 0.256 nan 8.270 nan 0.000 0.433 220 T N -0.000 114.388 114.554 -0.276 0.000 2.720 220 T HA -0.147 4.203 4.350 0.000 0.000 0.268 220 T C 1.694 176.030 174.700 -0.607 0.000 1.037 220 T CA 1.932 63.760 62.100 -0.453 0.000 1.144 220 T CB -0.382 68.169 68.868 -0.529 0.000 0.864 220 T HN 0.407 nan 8.240 nan 0.000 0.444 221 T N 2.416 116.758 114.554 -0.354 0.000 2.652 221 T HA 0.007 4.357 4.350 0.000 0.000 0.267 221 T C 1.999 176.640 174.700 -0.099 0.000 1.039 221 T CA 0.982 63.037 62.100 -0.075 0.000 1.153 221 T CB -0.509 68.481 68.868 0.203 0.000 0.863 221 T HN 0.257 nan 8.240 nan 0.000 0.428 222 L N 0.563 121.558 121.223 -0.380 0.000 2.017 222 L HA -0.171 4.169 4.340 0.000 0.000 0.208 222 L C 2.938 179.732 176.870 -0.126 0.000 1.073 222 L CA 1.505 56.124 54.840 -0.368 0.000 0.745 222 L CB -0.591 41.126 42.059 -0.570 0.000 0.894 222 L HN 0.304 nan 8.230 nan 0.000 0.432 223 Q N -0.299 119.387 119.800 -0.191 0.000 2.096 223 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 223 Q C 2.101 178.048 176.000 -0.089 0.000 0.982 223 Q CA 1.527 57.245 55.803 -0.141 0.000 0.850 223 Q CB -0.009 28.610 28.738 -0.199 0.000 0.901 223 Q HN 0.485 nan 8.270 nan 0.000 0.422 224 N N -0.394 118.208 118.700 -0.165 0.000 2.171 224 N HA -0.099 4.641 4.740 0.000 0.000 0.184 224 N C 1.489 177.113 175.510 0.190 0.000 1.021 224 N CA 1.054 54.023 53.050 -0.134 0.000 0.854 224 N CB -0.247 37.861 38.487 -0.631 0.000 0.994 224 N HN 0.165 nan 8.380 nan 0.000 0.426 225 F N 1.732 121.815 119.950 0.220 0.000 2.186 225 F HA -0.045 4.482 4.527 0.000 0.000 0.299 225 F C 2.428 178.320 175.800 0.153 0.000 1.090 225 F CA 0.925 59.106 58.000 0.302 0.000 1.307 225 F CB -0.560 38.676 39.000 0.393 0.000 1.019 225 F HN 0.005 nan 8.300 nan 0.000 0.489 226 A N 0.115 123.093 122.820 0.262 0.000 1.883 226 A HA -0.176 4.144 4.320 0.000 0.000 0.217 226 A C 2.389 180.028 177.584 0.092 0.000 1.186 226 A CA 1.933 54.055 52.037 0.142 0.000 0.624 226 A CB -1.379 17.664 19.000 0.071 0.000 0.822 226 A HN 0.313 nan 8.150 nan 0.000 0.444 227 A N -0.492 122.371 122.820 0.071 0.000 2.070 227 A HA 0.020 4.340 4.320 0.000 0.000 0.220 227 A C 1.980 179.586 177.584 0.037 0.000 1.159 227 A CA 1.240 53.302 52.037 0.042 0.000 0.656 227 A CB -0.587 18.430 19.000 0.028 0.000 0.800 227 A HN 0.500 nan 8.150 nan 0.000 0.453 228 L N -1.268 119.979 121.223 0.040 0.000 2.450 228 L HA -0.028 4.312 4.340 0.000 0.000 0.224 228 L C 1.600 178.471 176.870 0.001 0.000 1.149 228 L CA 0.795 55.623 54.840 -0.020 0.000 0.816 228 L CB -0.541 41.458 42.059 -0.101 0.000 0.932 228 L HN 0.641 nan 8.230 nan 0.000 0.449 229 G N 0.537 109.357 108.800 0.033 0.000 2.215 229 G HA2 -0.165 3.796 3.960 0.000 0.000 0.198 229 G HA3 -0.165 3.796 3.960 0.000 0.000 0.198 229 G C -0.122 174.808 174.900 0.051 0.000 1.047 229 G CA 0.016 45.136 45.100 0.034 0.000 0.747 229 G HN 0.258 nan 8.290 nan 0.000 0.495 230 V N -3.432 116.531 119.914 0.082 0.000 3.040 230 V HA 0.863 4.983 4.120 0.000 0.000 0.312 230 V C -0.195 175.970 176.094 0.119 0.000 1.115 230 V CA -1.540 60.821 62.300 0.101 0.000 0.998 230 V CB 2.131 34.028 31.823 0.124 0.000 1.042 230 V HN 0.053 nan 8.190 nan 0.000 0.433 231 D N 1.561 122.029 120.400 0.113 0.000 2.344 231 D HA 0.542 5.182 4.640 0.000 0.000 0.244 231 D C 0.045 176.433 176.300 0.147 0.000 1.134 231 D CA 0.194 54.262 54.000 0.115 0.000 0.930 231 D CB 2.010 42.874 40.800 0.107 0.000 1.175 231 D HN 0.967 nan 8.370 nan 0.000 0.437 232 V N -2.677 117.325 119.914 0.147 0.000 2.914 232 V HA 0.932 5.052 4.120 0.000 0.000 0.314 232 V C -0.777 175.416 176.094 0.165 0.000 1.084 232 V CA -0.986 61.439 62.300 0.210 0.000 0.963 232 V CB 1.581 33.578 31.823 0.290 0.000 1.025 232 V HN 0.668 nan 8.190 nan 0.000 0.432 233 A N 3.666 126.611 122.820 0.208 0.000 2.486 233 A HA 0.864 5.184 4.320 0.000 0.000 0.300 233 A C -0.925 176.784 177.584 0.209 0.000 1.048 233 A CA -0.694 51.437 52.037 0.158 0.000 0.696 233 A CB 1.485 20.586 19.000 0.169 0.000 1.278 233 A HN 0.949 nan 8.150 nan 0.000 0.405 234 I N 2.670 123.332 120.570 0.153 0.000 2.301 234 I HA 0.236 4.406 4.170 0.000 0.000 0.292 234 I C 1.432 177.587 176.117 0.065 0.000 1.046 234 I CA 0.124 61.519 61.300 0.159 0.000 1.282 234 I CB 1.505 39.618 38.000 0.188 0.000 1.409 234 I HN 0.890 nan 8.210 nan 0.000 0.484 235 T N 0.589 115.133 114.554 -0.016 0.000 3.000 235 T HA 0.202 4.552 4.350 0.000 0.000 0.248 235 T C 0.811 175.401 174.700 -0.183 0.000 1.034 235 T CA 0.107 62.162 62.100 -0.075 0.000 1.060 235 T CB 0.145 68.925 68.868 -0.147 0.000 0.983 235 T HN 0.553 nan 8.240 nan 0.000 0.482 236 E N 1.142 121.136 120.200 -0.343 0.000 3.729 236 E HA 0.325 4.675 4.350 0.000 0.000 0.195 236 E C -0.973 175.479 176.600 -0.246 0.000 1.005 236 E CA -0.503 55.614 56.400 -0.472 0.000 1.356 236 E CB 0.757 29.693 29.700 -1.273 0.000 1.138 236 E HN 0.223 nan 8.360 nan 0.000 0.450 237 L N 2.929 124.137 121.223 -0.025 0.000 2.540 237 L HA 0.054 4.394 4.340 0.000 0.000 0.276 237 L C -0.580 176.445 176.870 0.260 0.000 1.212 237 L CA 0.864 55.742 54.840 0.063 0.000 0.893 237 L CB 0.033 42.195 42.059 0.172 0.000 1.138 237 L HN 0.173 nan 8.230 nan 0.000 0.491 238 D N 3.871 124.416 120.400 0.242 0.000 2.663 238 D HA 0.519 5.159 4.640 0.000 0.000 0.233 238 D C -1.053 175.367 176.300 0.200 0.000 1.240 238 D CA -0.384 53.811 54.000 0.325 0.000 0.774 238 D CB 0.586 41.654 40.800 0.445 0.000 1.443 238 D HN 0.386 nan 8.370 nan 0.000 0.441 239 I N 0.564 121.208 120.570 0.125 0.000 2.468 239 I HA 0.217 4.387 4.170 0.000 0.000 0.285 239 I C -0.394 175.779 176.117 0.093 0.000 1.039 239 I CA -0.901 60.427 61.300 0.048 0.000 1.074 239 I CB 2.112 39.946 38.000 -0.277 0.000 1.228 239 I HN 0.381 nan 8.210 nan 0.000 0.436 240 Q N 5.190 125.045 119.800 0.091 0.000 2.242 240 Q HA 0.177 4.517 4.340 0.000 0.000 0.284 240 Q C 1.150 177.182 176.000 0.054 0.000 1.130 240 Q CA 1.422 57.258 55.803 0.056 0.000 0.940 240 Q CB 0.286 29.054 28.738 0.050 0.000 1.146 240 Q HN 1.015 nan 8.270 nan 0.000 0.388 241 G N 3.148 111.981 108.800 0.055 0.000 2.175 241 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 241 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 241 G C 0.510 175.464 174.900 0.090 0.000 0.982 241 G CA 0.049 45.183 45.100 0.056 0.000 0.641 241 G HN 1.790 nan 8.290 nan 0.000 0.527 242 A N -0.927 121.979 122.820 0.143 0.000 2.665 242 A HA 0.058 4.378 4.320 0.000 0.000 0.301 242 A C 1.417 179.132 177.584 0.217 0.000 1.509 242 A CA 1.916 54.114 52.037 0.267 0.000 0.789 242 A CB -1.927 17.242 19.000 0.280 0.000 1.024 242 A HN 2.495 nan 8.150 nan 0.000 0.460 243 S N -0.374 115.399 115.700 0.122 0.000 2.558 243 S HA 0.238 4.708 4.470 0.000 0.000 0.293 243 S C 1.472 176.144 174.600 0.121 0.000 1.292 243 S CA 0.640 58.889 58.200 0.081 0.000 1.063 243 S CB 0.903 64.118 63.200 0.026 0.000 0.831 243 S HN 1.204 nan 8.310 nan 0.000 0.499 244 S N 3.618 119.368 115.700 0.083 0.000 2.368 244 S HA -0.070 4.400 4.470 0.000 0.000 0.224 244 S C 2.179 176.805 174.600 0.044 0.000 1.029 244 S CA 1.504 59.748 58.200 0.072 0.000 0.988 244 S CB -0.535 62.681 63.200 0.026 0.000 0.838 244 S HN 0.835 nan 8.310 nan 0.000 0.462 245 S N 0.836 116.543 115.700 0.010 0.000 2.368 245 S HA -0.150 4.320 4.470 0.000 0.000 0.226 245 S C 2.007 176.562 174.600 -0.076 0.000 1.044 245 S CA 2.131 60.318 58.200 -0.022 0.000 1.062 245 S CB -0.893 62.295 63.200 -0.020 0.000 0.931 245 S HN 0.676 nan 8.310 nan 0.000 0.440 246 T N 0.217 114.700 114.554 -0.119 0.000 2.896 246 T HA 0.021 4.371 4.350 0.000 0.000 0.263 246 T C 1.539 176.039 174.700 -0.334 0.000 1.050 246 T CA 0.873 62.776 62.100 -0.329 0.000 1.140 246 T CB -0.398 68.284 68.868 -0.310 0.000 0.877 246 T HN 0.328 nan 8.240 nan 0.000 0.457 247 Y N 1.677 121.894 120.300 -0.138 0.000 2.274 247 Y HA 0.016 4.566 4.550 0.000 0.000 0.290 247 Y C 2.635 178.491 175.900 -0.072 0.000 1.145 247 Y CA 0.614 58.674 58.100 -0.065 0.000 1.203 247 Y CB -0.548 37.910 38.460 -0.004 0.000 0.984 247 Y HN 0.219 nan 8.280 nan 0.000 0.533 248 A N -0.669 122.184 122.820 0.056 0.000 1.970 248 A HA 0.034 4.354 4.320 0.000 0.000 0.216 248 A C 2.407 179.972 177.584 -0.032 0.000 1.170 248 A CA 1.222 53.266 52.037 0.012 0.000 0.645 248 A CB -1.069 17.927 19.000 -0.006 0.000 0.816 248 A HN 0.369 nan 8.150 nan 0.000 0.447 249 A N -0.231 122.514 122.820 -0.125 0.000 1.865 249 A HA -0.052 4.268 4.320 0.000 0.000 0.217 249 A C 2.217 179.728 177.584 -0.121 0.000 1.191 249 A CA 1.902 53.843 52.037 -0.161 0.000 0.623 249 A CB -1.111 17.672 19.000 -0.362 0.000 0.826 249 A HN 0.379 nan 8.150 nan 0.000 0.444 250 V N -0.133 119.638 119.914 -0.239 0.000 2.287 250 V HA -0.280 3.840 4.120 0.000 0.000 0.248 250 V C 2.781 178.960 176.094 0.142 0.000 1.053 250 V CA 2.620 64.935 62.300 0.026 0.000 1.027 250 V CB -1.369 30.457 31.823 0.005 0.000 0.646 250 V HN 0.641 nan 8.190 nan 0.000 0.447 251 T N 0.359 114.985 114.554 0.120 0.000 2.665 251 T HA -0.205 4.145 4.350 0.000 0.000 0.268 251 T C 1.791 176.534 174.700 0.072 0.000 1.035 251 T CA 1.806 63.986 62.100 0.133 0.000 1.151 251 T CB -0.425 68.521 68.868 0.131 0.000 0.862 251 T HN 0.446 nan 8.240 nan 0.000 0.438 252 N N 1.175 119.900 118.700 0.042 0.000 2.309 252 N HA -0.083 4.657 4.740 0.000 0.000 0.182 252 N C 1.476 176.992 175.510 0.009 0.000 1.018 252 N CA 0.848 53.909 53.050 0.019 0.000 0.876 252 N CB -0.373 38.121 38.487 0.011 0.000 0.972 252 N HN 0.408 nan 8.380 nan 0.000 0.434 253 D N 0.530 120.947 120.400 0.029 0.000 2.092 253 D HA -0.129 4.511 4.640 0.000 0.000 0.193 253 D C 2.061 178.308 176.300 -0.089 0.000 0.994 253 D CA 0.677 54.660 54.000 -0.027 0.000 0.828 253 D CB -0.687 40.125 40.800 0.019 0.000 0.963 253 D HN 0.203 nan 8.370 nan 0.000 0.450 254 c N 0.624 119.200 118.600 -0.041 0.000 2.432 254 c HA -0.070 4.500 4.570 0.000 0.000 0.277 254 c C 2.820 176.883 174.090 -0.044 0.000 1.249 254 c CA 0.362 56.659 56.329 -0.054 0.000 1.725 254 c CB -1.268 41.240 42.510 -0.002 0.000 2.028 254 c HN 0.292 nan 8.230 nan 0.000 0.477 255 L N 1.152 122.364 121.223 -0.017 0.000 2.265 255 L HA -0.073 4.267 4.340 0.000 0.000 0.215 255 L C 2.739 179.592 176.870 -0.029 0.000 1.117 255 L CA 1.338 56.168 54.840 -0.017 0.000 0.782 255 L CB -0.537 41.519 42.059 -0.004 0.000 0.914 255 L HN 0.475 nan 8.230 nan 0.000 0.441 256 A N -0.880 121.915 122.820 -0.042 0.000 2.169 256 A HA 0.174 4.494 4.320 0.000 0.000 0.212 256 A C 0.829 178.377 177.584 -0.060 0.000 1.153 256 A CA 0.252 52.259 52.037 -0.049 0.000 0.756 256 A CB 0.044 19.010 19.000 -0.057 0.000 0.813 256 A HN 0.124 nan 8.150 nan 0.000 0.471 257 V N 1.177 121.051 119.914 -0.067 0.000 2.378 257 V HA 0.203 4.323 4.120 0.000 0.000 0.288 257 V C 1.318 177.388 176.094 -0.041 0.000 1.016 257 V CA 0.245 62.504 62.300 -0.067 0.000 0.840 257 V CB 1.208 32.971 31.823 -0.101 0.000 0.994 257 V HN 0.524 nan 8.190 nan 0.000 0.431 258 S N 4.582 120.267 115.700 -0.026 0.000 2.461 258 S HA -0.021 4.449 4.470 0.000 0.000 0.228 258 S C 1.408 176.008 174.600 0.000 0.000 1.005 258 S CA 0.488 58.681 58.200 -0.012 0.000 0.942 258 S CB -0.179 63.017 63.200 -0.007 0.000 0.776 258 S HN 0.704 nan 8.310 nan 0.000 0.514 259 R N 0.116 120.620 120.500 0.006 0.000 2.363 259 R HA 0.248 4.588 4.340 0.000 0.000 0.236 259 R C -0.086 176.230 176.300 0.028 0.000 0.966 259 R CA -0.114 56.002 56.100 0.027 0.000 1.100 259 R CB -0.410 29.916 30.300 0.043 0.000 1.125 259 R HN 0.418 nan 8.270 nan 0.000 0.514 260 c N 1.445 120.044 118.600 -0.003 0.000 2.256 260 c HA 0.245 4.815 4.570 0.000 0.000 0.333 260 c C 1.831 175.895 174.090 -0.044 0.000 1.183 260 c CA -0.771 55.547 56.329 -0.018 0.000 1.692 260 c CB -0.999 41.478 42.510 -0.054 0.000 2.274 260 c HN 0.559 nan 8.230 nan 0.000 0.509 261 L N 5.166 126.372 121.223 -0.030 0.000 2.046 261 L HA 0.212 4.552 4.340 0.000 0.000 0.208 261 L C 1.566 178.202 176.870 -0.390 0.000 1.077 261 L CA 1.358 56.163 54.840 -0.058 0.000 0.747 261 L CB -0.749 41.382 42.059 0.119 0.000 0.896 261 L HN 0.899 nan 8.230 nan 0.000 0.432 262 G N -0.881 107.563 108.800 -0.592 0.000 2.321 262 G HA2 0.409 4.369 3.960 0.000 0.000 0.296 262 G HA3 0.409 4.369 3.960 0.000 0.000 0.296 262 G C -1.785 172.738 174.900 -0.627 0.000 1.287 262 G CA -0.770 43.731 45.100 -0.998 0.000 0.846 262 G HN -0.087 nan 8.290 nan 0.000 0.508 263 I N 0.595 120.843 120.570 -0.536 0.000 2.465 263 I HA 0.512 4.682 4.170 0.000 0.000 0.291 263 I C -0.423 175.474 176.117 -0.367 0.000 1.014 263 I CA -0.635 60.450 61.300 -0.359 0.000 1.093 263 I CB 2.520 40.284 38.000 -0.393 0.000 1.267 263 I HN 0.335 nan 8.210 nan 0.000 0.431 264 T N 5.488 119.980 114.554 -0.104 0.000 2.792 264 T HA 0.430 4.780 4.350 0.000 0.000 0.280 264 T C -0.249 174.480 174.700 0.048 0.000 0.990 264 T CA -0.518 61.578 62.100 -0.006 0.000 0.960 264 T CB 1.637 70.594 68.868 0.148 0.000 0.939 264 T HN 0.393 nan 8.240 nan 0.000 0.439 265 V N 1.237 121.220 119.914 0.115 0.000 2.644 265 V HA 0.507 4.627 4.120 0.000 0.000 0.295 265 V C 0.045 176.334 176.094 0.326 0.000 1.053 265 V CA -1.097 61.381 62.300 0.296 0.000 0.987 265 V CB 1.341 33.432 31.823 0.446 0.000 1.006 265 V HN 1.002 nan 8.190 nan 0.000 0.472 266 W N 5.051 126.428 121.300 0.128 0.000 1.738 266 W HA 0.583 5.243 4.660 0.000 0.000 0.399 266 W C 0.489 177.098 176.519 0.150 0.000 0.744 266 W CA 0.418 57.837 57.345 0.123 0.000 1.695 266 W CB 0.223 29.823 29.460 0.234 0.000 1.820 266 W HN 1.264 nan 8.180 nan 0.000 0.262 267 G N 0.360 109.131 108.800 -0.048 0.000 2.335 267 G HA2 -0.121 3.839 3.960 0.000 0.000 0.592 267 G HA3 -0.121 3.839 3.960 0.000 0.000 0.592 267 G C -0.559 174.320 174.900 -0.034 0.000 1.442 267 G CA -0.709 44.345 45.100 -0.077 0.000 0.976 267 G HN 0.047 nan 8.290 nan 0.000 0.652 268 V N 0.535 120.411 119.914 -0.064 0.000 2.575 268 V HA 0.261 4.381 4.120 0.000 0.000 0.242 268 V C 1.441 177.585 176.094 0.084 0.000 1.045 268 V CA 1.907 64.151 62.300 -0.094 0.000 1.065 268 V CB -0.337 31.249 31.823 -0.396 0.000 0.717 268 V HN 0.709 nan 8.190 nan 0.000 0.467 269 R N -0.508 120.067 120.500 0.125 0.000 2.867 269 R HA 0.366 4.706 4.340 0.000 0.000 0.268 269 R C 0.247 176.632 176.300 0.142 0.000 1.014 269 R CA -0.809 55.397 56.100 0.178 0.000 0.946 269 R CB 0.925 31.312 30.300 0.145 0.000 1.208 269 R HN -0.107 nan 8.270 nan 0.000 0.477 270 D N 0.775 121.255 120.400 0.133 0.000 2.149 270 D HA -0.177 4.463 4.640 0.000 0.000 0.194 270 D C 1.582 177.908 176.300 0.042 0.000 1.001 270 D CA 2.433 56.481 54.000 0.080 0.000 0.849 270 D CB -0.182 40.657 40.800 0.065 0.000 0.939 270 D HN 0.715 nan 8.370 nan 0.000 0.449 271 T N -1.344 113.238 114.554 0.047 0.000 3.051 271 T HA -0.092 4.258 4.350 0.000 0.000 0.269 271 T C 0.913 175.621 174.700 0.014 0.000 1.127 271 T CA 0.744 62.856 62.100 0.021 0.000 1.107 271 T CB 0.035 68.915 68.868 0.021 0.000 0.898 271 T HN -0.009 nan 8.240 nan 0.000 0.517 272 D N 1.084 121.507 120.400 0.039 0.000 2.369 272 D HA 0.182 4.822 4.640 0.000 0.000 0.211 272 D C 0.604 176.920 176.300 0.027 0.000 1.077 272 D CA 0.029 54.045 54.000 0.027 0.000 0.842 272 D CB 0.258 41.112 40.800 0.090 0.000 0.947 272 D HN 0.412 nan 8.370 nan 0.000 0.509 273 S N 1.145 116.862 115.700 0.028 0.000 2.565 273 S HA 0.048 4.518 4.470 0.000 0.000 0.276 273 S C 1.524 176.131 174.600 0.013 0.000 1.326 273 S CA -0.892 57.323 58.200 0.025 0.000 1.045 273 S CB 0.575 63.730 63.200 -0.075 0.000 0.918 273 S HN 0.375 nan 8.310 nan 0.000 0.505 274 W N 3.685 125.023 121.300 0.063 0.000 2.364 274 W HA 0.027 4.687 4.660 0.000 0.000 0.281 274 W C 0.354 176.893 176.519 0.033 0.000 1.219 274 W CA 0.702 58.079 57.345 0.054 0.000 1.220 274 W CB -1.050 28.463 29.460 0.090 0.000 1.127 274 W HN 0.713 nan 8.180 nan 0.000 0.556 275 A N 1.714 123.933 122.820 -1.002 0.000 3.218 275 A HA 0.402 4.722 4.320 0.000 0.000 0.321 275 A C 1.519 178.834 177.584 -0.448 0.000 1.012 275 A CA 0.239 51.718 52.037 -0.930 0.000 0.948 275 A CB -0.327 17.698 19.000 -1.626 0.000 1.050 275 A HN 0.219 nan 8.150 nan 0.000 0.492 276 S N -0.237 115.320 115.700 -0.238 0.000 2.383 276 S HA -0.140 4.330 4.470 0.000 0.000 0.229 276 S C 1.899 176.439 174.600 -0.100 0.000 1.030 276 S CA 1.698 59.826 58.200 -0.121 0.000 1.002 276 S CB -0.639 62.524 63.200 -0.063 0.000 0.829 276 S HN 0.907 nan 8.310 nan 0.000 0.467 277 G N 1.516 110.248 108.800 -0.113 0.000 2.448 277 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 277 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 277 G C 1.035 175.887 174.900 -0.081 0.000 1.127 277 G CA 0.889 45.940 45.100 -0.081 0.000 0.766 277 G HN 0.517 nan 8.290 nan 0.000 0.552 278 D N 0.704 121.028 120.400 -0.127 0.000 2.349 278 D HA -0.005 4.635 4.640 0.000 0.000 0.224 278 D C 1.560 177.835 176.300 -0.042 0.000 1.029 278 D CA 1.172 55.115 54.000 -0.095 0.000 0.879 278 D CB -0.381 40.328 40.800 -0.153 0.000 0.906 278 D HN 0.404 nan 8.370 nan 0.000 0.528 279 T N -0.453 114.080 114.554 -0.034 0.000 3.290 279 T HA -0.150 4.200 4.350 0.000 0.000 0.422 279 T C -2.011 172.727 174.700 0.064 0.000 0.771 279 T CA 0.153 62.262 62.100 0.015 0.000 2.100 279 T CB -1.079 67.804 68.868 0.025 0.000 1.676 279 T HN 0.146 nan 8.240 nan 0.000 0.613 280 P HA 0.403 nan 4.420 nan 0.000 0.268 280 P C 0.648 178.135 177.300 0.310 0.000 1.329 280 P CA -0.316 62.881 63.100 0.162 0.000 0.899 280 P CB 0.462 32.217 31.700 0.092 0.000 1.378 281 L N -0.865 120.513 121.223 0.258 0.000 2.578 281 L HA 0.396 4.736 4.340 0.000 0.000 0.259 281 L C 1.705 178.682 176.870 0.178 0.000 1.082 281 L CA -1.045 53.975 54.840 0.299 0.000 0.843 281 L CB 0.523 42.746 42.059 0.273 0.000 1.535 281 L HN -0.297 nan 8.230 nan 0.000 0.510 282 L N -0.465 120.857 121.223 0.165 0.000 2.607 282 L HA 0.250 4.590 4.340 0.000 0.000 0.228 282 L C -0.744 175.996 176.870 -0.216 0.000 1.123 282 L CA 0.201 55.014 54.840 -0.046 0.000 0.890 282 L CB 0.067 42.107 42.059 -0.032 0.000 1.103 282 L HN 0.224 nan 8.230 nan 0.000 0.468 283 F N -0.782 119.206 119.950 0.062 0.000 2.565 283 F HA 0.328 4.855 4.527 0.000 0.000 0.313 283 F C 0.296 176.113 175.800 0.029 0.000 1.091 283 F CA -0.958 57.057 58.000 0.024 0.000 0.915 283 F CB 1.230 40.247 39.000 0.030 0.000 1.208 283 F HN -0.168 nan 8.300 nan 0.000 0.453 284 N N 0.090 118.888 118.700 0.162 0.000 2.381 284 N HA 0.283 5.023 4.740 0.000 0.000 0.254 284 N C 1.228 176.808 175.510 0.116 0.000 1.264 284 N CA 0.110 53.223 53.050 0.106 0.000 0.942 284 N CB 0.748 39.268 38.487 0.055 0.000 1.190 284 N HN 0.866 nan 8.380 nan 0.000 0.495 285 G N 0.113 108.959 108.800 0.076 0.000 2.503 285 G HA2 -0.329 3.631 3.960 0.000 0.000 0.221 285 G HA3 -0.329 3.631 3.960 0.000 0.000 0.221 285 G C 0.960 175.895 174.900 0.059 0.000 1.131 285 G CA 0.938 46.075 45.100 0.062 0.000 0.756 285 G HN 0.592 nan 8.290 nan 0.000 0.572 286 D N 0.484 120.915 120.400 0.053 0.000 2.172 286 D HA -0.082 4.558 4.640 0.000 0.000 0.196 286 D C 2.308 178.646 176.300 0.063 0.000 0.999 286 D CA 2.025 56.053 54.000 0.048 0.000 0.856 286 D CB -0.359 40.465 40.800 0.040 0.000 0.934 286 D HN 0.541 nan 8.370 nan 0.000 0.453 287 G N -0.575 108.288 108.800 0.104 0.000 2.213 287 G HA2 -0.256 3.704 3.960 0.000 0.000 0.226 287 G HA3 -0.256 3.704 3.960 0.000 0.000 0.226 287 G C 0.376 175.408 174.900 0.220 0.000 0.992 287 G CA 0.563 45.744 45.100 0.135 0.000 0.632 287 G HN 0.553 nan 8.290 nan 0.000 0.511 288 S N 0.616 116.390 115.700 0.124 0.000 2.576 288 S HA 0.580 5.050 4.470 0.000 0.000 0.276 288 S C 0.352 174.929 174.600 -0.038 0.000 1.339 288 S CA -0.148 58.079 58.200 0.046 0.000 1.039 288 S CB 1.589 64.789 63.200 -0.001 0.000 0.902 288 S HN 0.506 nan 8.310 nan 0.000 0.516 289 K N 1.696 121.944 120.400 -0.253 0.000 2.414 289 K HA 0.154 4.474 4.320 0.000 0.000 0.272 289 K C 0.259 176.666 176.600 -0.322 0.000 0.993 289 K CA 0.147 56.074 56.287 -0.601 0.000 0.964 289 K CB 0.407 32.493 32.500 -0.691 0.000 0.925 289 K HN 0.554 nan 8.250 nan 0.000 0.487 290 K N 0.368 120.581 120.400 -0.312 0.000 2.267 290 K HA 0.288 4.608 4.320 0.000 0.000 0.236 290 K C 0.989 177.527 176.600 -0.103 0.000 1.030 290 K CA -0.414 55.784 56.287 -0.148 0.000 0.930 290 K CB 1.066 33.503 32.500 -0.106 0.000 1.182 290 K HN 0.608 nan 8.250 nan 0.000 0.474 291 A N 0.647 123.432 122.820 -0.058 0.000 1.929 291 A HA -0.094 4.226 4.320 0.000 0.000 0.216 291 A C 2.086 179.641 177.584 -0.048 0.000 1.176 291 A CA 1.911 53.925 52.037 -0.038 0.000 0.628 291 A CB -0.889 18.100 19.000 -0.019 0.000 0.816 291 A HN 0.735 nan 8.150 nan 0.000 0.444 292 A N -1.343 121.439 122.820 -0.064 0.000 1.978 292 A HA -0.143 4.178 4.320 0.000 0.000 0.220 292 A C 2.021 179.467 177.584 -0.230 0.000 1.170 292 A CA 1.608 53.575 52.037 -0.117 0.000 0.636 292 A CB -0.821 18.089 19.000 -0.150 0.000 0.810 292 A HN 0.753 nan 8.150 nan 0.000 0.448 293 Y N 1.043 121.140 120.300 -0.338 0.000 2.114 293 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 293 Y C 2.632 178.372 175.900 -0.268 0.000 1.165 293 Y CA 2.540 60.416 58.100 -0.373 0.000 1.148 293 Y CB -0.657 37.508 38.460 -0.492 0.000 0.972 293 Y HN 0.294 nan 8.280 nan 0.000 0.504 294 T N 0.492 114.975 114.554 -0.118 0.000 2.821 294 T HA -0.158 4.192 4.350 0.000 0.000 0.267 294 T C 2.042 176.629 174.700 -0.188 0.000 1.046 294 T CA 1.281 63.305 62.100 -0.126 0.000 1.139 294 T CB -0.662 68.196 68.868 -0.016 0.000 0.871 294 T HN 0.526 nan 8.240 nan 0.000 0.454 295 A N 0.793 123.522 122.820 -0.151 0.000 1.898 295 A HA -0.018 4.302 4.320 0.000 0.000 0.216 295 A C 2.548 180.047 177.584 -0.142 0.000 1.181 295 A CA 1.186 53.158 52.037 -0.108 0.000 0.620 295 A CB -0.918 18.052 19.000 -0.050 0.000 0.819 295 A HN 0.351 nan 8.150 nan 0.000 0.442 296 V N -0.290 119.492 119.914 -0.220 0.000 2.343 296 V HA -0.219 3.901 4.120 0.000 0.000 0.247 296 V C 2.487 178.388 176.094 -0.322 0.000 1.051 296 V CA 1.943 64.101 62.300 -0.236 0.000 1.036 296 V CB -0.719 30.917 31.823 -0.311 0.000 0.654 296 V HN 0.571 nan 8.190 nan 0.000 0.451 297 L N 0.765 121.708 121.223 -0.467 0.000 2.093 297 L HA -0.103 4.237 4.340 0.000 0.000 0.208 297 L C 2.161 178.899 176.870 -0.219 0.000 1.085 297 L CA 1.859 56.452 54.840 -0.411 0.000 0.755 297 L CB -1.000 40.755 42.059 -0.507 0.000 0.904 297 L HN 0.320 nan 8.230 nan 0.000 0.435 298 N N 0.267 118.865 118.700 -0.170 0.000 2.084 298 N HA -0.129 4.611 4.740 0.000 0.000 0.190 298 N C 1.879 177.341 175.510 -0.080 0.000 1.030 298 N CA 1.677 54.666 53.050 -0.102 0.000 0.849 298 N CB -0.698 37.742 38.487 -0.079 0.000 1.012 298 N HN 0.474 nan 8.380 nan 0.000 0.423 299 A N 1.448 124.222 122.820 -0.078 0.000 1.883 299 A HA -0.113 4.207 4.320 0.000 0.000 0.217 299 A C 2.368 179.925 177.584 -0.045 0.000 1.186 299 A CA 1.236 53.245 52.037 -0.047 0.000 0.624 299 A CB -0.982 18.002 19.000 -0.028 0.000 0.822 299 A HN 0.251 nan 8.150 nan 0.000 0.444 300 L N -0.296 120.886 121.223 -0.068 0.000 2.079 300 L HA -0.156 4.184 4.340 0.000 0.000 0.210 300 L C 1.101 177.941 176.870 -0.050 0.000 1.081 300 L CA 0.561 55.368 54.840 -0.055 0.000 0.752 300 L CB -0.713 41.291 42.059 -0.092 0.000 0.896 300 L HN 0.358 nan 8.230 nan 0.000 0.433 301 N N 0.000 118.662 118.700 -0.064 0.000 1.763 301 N HA 0.000 4.740 4.740 0.000 0.000 0.220 301 N CA 0.000 53.021 53.050 -0.048 0.000 0.885 301 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 301 N HN 0.000 nan 8.380 nan 0.000 0.667