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 1m1b_1_A DATA FIRST_RESID 5 DATA SEQUENCE VKKTTQLKQM LNSKDLEFIM EAHNGLSARI VQEAGFKGIW GSGLSVSAQL DATA SEQUENCE GVRDSNEASW TQVVEVLEFM SDASDVPILL DADTGYGNFN NARRLVRKLE DATA SEQUENCE DRGVAGACLE DKLFPKTNSL HDGRAQPLAD IEEFALKIKA CKDSQTDPDF DATA SEQUENCE CIVARVEAFI AGWGLDEALK RAEAYRNAGA DAILMHSKKA DPSDIEAFMK DATA SEQUENCE AWNNQGPVVI VPTKYYKTPT DHFRDMGVSM VIWANHNLRA SVSAIQQTTK DATA SEQUENCE QIYDDQSLVN VEDKIVSVKE IFRLQRDDEL VQAEDKYLPK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.115 176.094 0.035 0.000 1.182 5 V CA 0.000 62.319 62.300 0.031 0.000 1.235 5 V CB 0.000 31.842 31.823 0.031 0.000 1.184 6 K N 2.195 122.617 120.400 0.037 0.000 2.380 6 K HA 0.333 4.653 4.320 0.000 0.000 0.267 6 K C 1.070 177.698 176.600 0.045 0.000 0.990 6 K CA 0.063 56.376 56.287 0.043 0.000 0.946 6 K CB 0.990 33.519 32.500 0.049 0.000 0.937 6 K HN 0.653 nan 8.250 nan 0.000 0.491 7 K N 0.740 121.170 120.400 0.050 0.000 2.063 7 K HA -0.189 4.131 4.320 0.000 0.000 0.208 7 K C 2.159 178.781 176.600 0.038 0.000 1.048 7 K CA 2.161 58.477 56.287 0.047 0.000 0.928 7 K CB -0.387 32.145 32.500 0.053 0.000 0.713 7 K HN 0.833 nan 8.250 nan 0.000 0.442 8 T N -0.551 114.035 114.554 0.053 0.000 2.684 8 T HA -0.184 4.166 4.350 0.000 0.000 0.267 8 T C 2.106 176.820 174.700 0.024 0.000 1.036 8 T CA 2.037 64.160 62.100 0.039 0.000 1.148 8 T CB -1.013 67.921 68.868 0.109 0.000 0.863 8 T HN 0.089 nan 8.240 nan 0.000 0.436 9 T N 2.276 116.853 114.554 0.038 0.000 2.665 9 T HA -0.179 4.171 4.350 0.000 0.000 0.268 9 T C 2.195 176.909 174.700 0.023 0.000 1.035 9 T CA 1.785 63.904 62.100 0.031 0.000 1.151 9 T CB -0.495 68.394 68.868 0.034 0.000 0.862 9 T HN 0.562 nan 8.240 nan 0.000 0.438 10 Q N 0.190 120.005 119.800 0.026 0.000 2.002 10 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 10 Q C 2.415 178.425 176.000 0.016 0.000 0.988 10 Q CA 1.303 57.122 55.803 0.026 0.000 0.843 10 Q CB -0.467 28.292 28.738 0.036 0.000 0.908 10 Q HN 0.311 nan 8.270 nan 0.000 0.420 11 L N 1.207 122.433 121.223 0.004 0.000 2.079 11 L HA -0.208 4.132 4.340 0.000 0.000 0.210 11 L C 2.199 179.056 176.870 -0.021 0.000 1.081 11 L CA 1.803 56.634 54.840 -0.015 0.000 0.752 11 L CB -0.339 41.692 42.059 -0.047 0.000 0.896 11 L HN 0.011 nan 8.230 nan 0.000 0.433 12 K N -0.458 119.933 120.400 -0.015 0.000 2.026 12 K HA -0.186 4.134 4.320 0.000 0.000 0.208 12 K C 2.090 178.691 176.600 0.002 0.000 1.048 12 K CA 1.843 58.126 56.287 -0.006 0.000 0.929 12 K CB -0.219 32.286 32.500 0.009 0.000 0.713 12 K HN 0.546 nan 8.250 nan 0.000 0.439 13 Q N -0.530 119.275 119.800 0.008 0.000 2.124 13 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 13 Q C 2.203 178.205 176.000 0.003 0.000 0.977 13 Q CA 1.784 57.593 55.803 0.010 0.000 0.850 13 Q CB -0.180 28.567 28.738 0.016 0.000 0.901 13 Q HN 0.353 nan 8.270 nan 0.000 0.429 14 M N 0.342 119.941 119.600 -0.001 0.000 2.086 14 M HA -0.169 4.311 4.480 0.000 0.000 0.261 14 M C 2.163 178.444 176.300 -0.033 0.000 1.067 14 M CA 1.449 56.740 55.300 -0.015 0.000 1.116 14 M CB -0.325 32.269 32.600 -0.011 0.000 1.348 14 M HN 0.201 nan 8.290 nan 0.000 0.407 15 L N 0.077 121.283 121.223 -0.029 0.000 2.042 15 L HA -0.237 4.103 4.340 0.000 0.000 0.210 15 L C 1.888 178.753 176.870 -0.009 0.000 1.076 15 L CA 1.026 55.848 54.840 -0.029 0.000 0.749 15 L CB -0.882 41.165 42.059 -0.020 0.000 0.893 15 L HN 0.360 nan 8.230 nan 0.000 0.432 16 N N -0.161 118.540 118.700 0.003 0.000 2.515 16 N HA -0.046 4.694 4.740 0.000 0.000 0.185 16 N C 0.628 176.145 175.510 0.011 0.000 1.109 16 N CA 0.415 53.474 53.050 0.016 0.000 0.903 16 N CB -0.122 38.376 38.487 0.019 0.000 0.969 16 N HN 0.294 nan 8.380 nan 0.000 0.450 17 S N 0.485 116.184 115.700 -0.001 0.000 2.528 17 S HA 0.207 4.677 4.470 0.000 0.000 0.277 17 S C 1.248 175.846 174.600 -0.004 0.000 1.297 17 S CA -0.622 57.577 58.200 -0.002 0.000 1.052 17 S CB 1.523 64.718 63.200 -0.008 0.000 0.917 17 S HN -0.091 nan 8.310 nan 0.000 0.492 18 K N 2.021 122.425 120.400 0.006 0.000 2.103 18 K HA -0.059 4.261 4.320 0.000 0.000 0.207 18 K C 0.158 176.758 176.600 0.000 0.000 1.048 18 K CA 1.016 57.310 56.287 0.011 0.000 0.930 18 K CB -0.815 31.695 32.500 0.017 0.000 0.716 18 K HN 0.730 nan 8.250 nan 0.000 0.444 19 D N 0.844 121.242 120.400 -0.003 0.000 2.488 19 D HA -0.021 4.619 4.640 0.000 0.000 0.238 19 D C -0.232 176.033 176.300 -0.059 0.000 1.138 19 D CA 0.143 54.137 54.000 -0.010 0.000 0.873 19 D CB 0.493 41.296 40.800 0.004 0.000 1.183 19 D HN -0.099 nan 8.370 nan 0.000 0.458 20 L N 3.558 124.729 121.223 -0.088 0.000 2.410 20 L HA 0.098 4.439 4.340 0.000 0.000 0.273 20 L C -0.021 176.589 176.870 -0.433 0.000 1.144 20 L CA 0.061 54.759 54.840 -0.237 0.000 0.863 20 L CB 0.353 42.293 42.059 -0.200 0.000 1.140 20 L HN 0.439 nan 8.230 nan 0.000 0.463 21 E N 4.875 124.769 120.200 -0.510 0.000 2.222 21 E HA 0.467 4.817 4.350 0.000 0.000 0.267 21 E C -1.384 174.752 176.600 -0.773 0.000 0.963 21 E CA -0.432 55.687 56.400 -0.468 0.000 0.837 21 E CB 1.987 31.567 29.700 -0.200 0.000 1.183 21 E HN 0.339 nan 8.360 nan 0.000 0.403 22 F N 1.177 121.157 119.950 0.051 0.000 2.539 22 F HA 0.439 4.966 4.527 0.000 0.000 0.318 22 F C 0.218 176.071 175.800 0.088 0.000 1.135 22 F CA -1.005 57.018 58.000 0.038 0.000 0.915 22 F CB 1.251 40.464 39.000 0.355 0.000 1.176 22 F HN 0.234 nan 8.300 nan 0.000 0.440 23 I N 1.193 121.777 120.570 0.024 0.000 2.530 23 I HA 0.787 4.957 4.170 0.000 0.000 0.297 23 I C -1.081 174.935 176.117 -0.169 0.000 1.011 23 I CA -1.064 60.224 61.300 -0.020 0.000 1.107 23 I CB 2.159 40.170 38.000 0.019 0.000 1.285 23 I HN 0.607 nan 8.210 nan 0.000 0.436 24 M N 4.570 123.984 119.600 -0.310 0.000 2.436 24 M HA 0.382 4.862 4.480 0.000 0.000 0.331 24 M C -0.460 175.850 176.300 0.016 0.000 1.135 24 M CA -0.175 54.950 55.300 -0.292 0.000 0.987 24 M CB 1.702 33.721 32.600 -0.969 0.000 1.687 24 M HN 0.738 nan 8.290 nan 0.000 0.445 25 E N 3.228 123.533 120.200 0.176 0.000 2.392 25 E HA 0.595 4.945 4.350 0.000 0.000 0.264 25 E C -1.411 175.280 176.600 0.153 0.000 1.024 25 E CA -0.375 56.177 56.400 0.253 0.000 0.903 25 E CB 0.717 30.619 29.700 0.337 0.000 0.963 25 E HN 0.758 nan 8.360 nan 0.000 0.432 26 A N 2.885 125.770 122.820 0.108 0.000 2.515 26 A HA 0.483 4.803 4.320 0.000 0.000 0.298 26 A C -0.635 176.952 177.584 0.004 0.000 1.059 26 A CA -0.596 51.436 52.037 -0.009 0.000 0.698 26 A CB 1.142 20.117 19.000 -0.042 0.000 1.289 26 A HN 0.902 nan 8.150 nan 0.000 0.404 27 H N 0.076 119.147 119.070 0.001 0.000 3.230 27 H HA 0.276 4.832 4.556 0.000 0.000 0.259 27 H C -0.416 174.907 175.328 -0.009 0.000 1.195 27 H CA 0.277 56.316 56.048 -0.015 0.000 1.112 27 H CB 0.031 29.784 29.762 -0.016 0.000 1.638 27 H HN 0.719 nan 8.280 nan 0.000 0.624 28 N N -1.151 117.412 118.700 -0.228 0.000 3.185 28 N HA 0.142 4.882 4.740 0.000 0.000 0.238 28 N C 1.027 176.481 175.510 -0.095 0.000 1.451 28 N CA -0.149 52.831 53.050 -0.117 0.000 0.888 28 N CB 0.403 38.831 38.487 -0.099 0.000 1.413 28 N HN -0.063 nan 8.380 nan 0.000 0.511 29 G N -0.040 108.747 108.800 -0.022 0.000 2.476 29 G HA2 -0.272 3.688 3.960 0.000 0.000 0.218 29 G HA3 -0.272 3.688 3.960 0.000 0.000 0.218 29 G C 1.042 175.937 174.900 -0.009 0.000 1.164 29 G CA 1.352 46.468 45.100 0.027 0.000 0.768 29 G HN 0.489 nan 8.290 nan 0.000 0.560 30 L N 1.869 123.066 121.223 -0.042 0.000 1.989 30 L HA -0.110 4.230 4.340 0.000 0.000 0.211 30 L C 3.206 180.044 176.870 -0.054 0.000 1.071 30 L CA 2.753 57.571 54.840 -0.038 0.000 0.749 30 L CB -0.788 41.244 42.059 -0.044 0.000 0.890 30 L HN 0.379 nan 8.230 nan 0.000 0.431 31 S N -1.059 114.560 115.700 -0.134 0.000 2.447 31 S HA -0.040 4.431 4.470 0.000 0.000 0.233 31 S C 2.063 176.621 174.600 -0.069 0.000 1.006 31 S CA 0.637 58.753 58.200 -0.141 0.000 0.957 31 S CB -0.820 62.163 63.200 -0.361 0.000 0.773 31 S HN 0.474 nan 8.310 nan 0.000 0.507 32 A N 2.426 125.210 122.820 -0.059 0.000 1.898 32 A HA 0.006 4.326 4.320 0.000 0.000 0.216 32 A C 2.292 179.896 177.584 0.034 0.000 1.181 32 A CA 1.587 53.623 52.037 -0.002 0.000 0.620 32 A CB -0.687 18.319 19.000 0.010 0.000 0.819 32 A HN 0.490 nan 8.150 nan 0.000 0.442 33 R N 0.029 120.547 120.500 0.030 0.000 2.081 33 R HA -0.021 4.320 4.340 0.000 0.000 0.235 33 R C 1.833 178.167 176.300 0.056 0.000 1.131 33 R CA 1.696 57.824 56.100 0.046 0.000 0.960 33 R CB -0.569 29.756 30.300 0.041 0.000 0.856 33 R HN 0.568 nan 8.270 nan 0.000 0.436 34 I N -0.430 120.169 120.570 0.048 0.000 2.179 34 I HA -0.271 3.899 4.170 0.000 0.000 0.242 34 I C 2.046 178.230 176.117 0.111 0.000 1.088 34 I CA 1.173 62.512 61.300 0.064 0.000 1.357 34 I CB -0.300 37.729 38.000 0.048 0.000 1.051 34 I HN 0.017 nan 8.210 nan 0.000 0.409 35 V N 0.667 120.657 119.914 0.127 0.000 2.324 35 V HA -0.356 3.764 4.120 0.000 0.000 0.250 35 V C 2.494 178.741 176.094 0.255 0.000 1.060 35 V CA 2.247 64.681 62.300 0.223 0.000 1.042 35 V CB -0.781 31.125 31.823 0.138 0.000 0.650 35 V HN 0.553 nan 8.190 nan 0.000 0.450 36 Q N -0.162 119.736 119.800 0.163 0.000 2.046 36 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 36 Q C 2.244 178.314 176.000 0.116 0.000 0.975 36 Q CA 1.844 57.734 55.803 0.146 0.000 0.836 36 Q CB -0.118 28.682 28.738 0.103 0.000 0.896 36 Q HN 0.715 nan 8.270 nan 0.000 0.428 37 E N 0.024 120.280 120.200 0.093 0.000 2.153 37 E HA -0.176 4.174 4.350 0.000 0.000 0.194 37 E C 1.767 178.400 176.600 0.054 0.000 0.988 37 E CA 0.816 57.255 56.400 0.065 0.000 0.811 37 E CB -0.078 29.655 29.700 0.055 0.000 0.746 37 E HN 0.468 nan 8.360 nan 0.000 0.466 38 A N 0.151 123.016 122.820 0.075 0.000 2.121 38 A HA 0.069 4.389 4.320 0.000 0.000 0.218 38 A C 1.888 179.443 177.584 -0.049 0.000 1.154 38 A CA 1.335 53.389 52.037 0.027 0.000 0.679 38 A CB -0.209 18.840 19.000 0.080 0.000 0.795 38 A HN 0.393 nan 8.150 nan 0.000 0.458 39 G N -2.838 105.959 108.800 -0.004 0.000 2.211 39 G HA2 -0.176 3.785 3.960 0.000 0.000 0.201 39 G HA3 -0.176 3.785 3.960 0.000 0.000 0.201 39 G C 0.032 174.918 174.900 -0.023 0.000 0.997 39 G CA -0.169 44.908 45.100 -0.039 0.000 0.652 39 G HN 0.255 nan 8.290 nan 0.000 0.500 40 F N 1.760 121.764 119.950 0.091 0.000 2.607 40 F HA 0.316 4.843 4.527 0.000 0.000 0.374 40 F C 1.834 177.700 175.800 0.110 0.000 1.104 40 F CA 0.880 58.955 58.000 0.125 0.000 1.296 40 F CB 0.799 39.886 39.000 0.145 0.000 1.085 40 F HN -0.002 nan 8.300 nan 0.000 0.584 41 K N 1.577 122.181 120.400 0.341 0.000 2.459 41 K HA 0.217 4.537 4.320 0.000 0.000 0.193 41 K C 0.784 177.498 176.600 0.191 0.000 1.030 41 K CA 0.427 56.841 56.287 0.212 0.000 1.026 41 K CB 0.130 32.729 32.500 0.166 0.000 0.809 41 K HN 0.781 nan 8.250 nan 0.000 0.504 42 G N 0.246 109.188 108.800 0.238 0.000 2.677 42 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 42 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 42 G C -1.629 173.343 174.900 0.119 0.000 1.435 42 G CA -0.705 44.484 45.100 0.149 0.000 0.826 42 G HN -0.033 nan 8.290 nan 0.000 0.491 43 I N 0.635 121.265 120.570 0.100 0.000 2.498 43 I HA 0.372 4.542 4.170 0.000 0.000 0.290 43 I C -0.899 175.314 176.117 0.160 0.000 1.032 43 I CA -0.753 60.603 61.300 0.094 0.000 1.073 43 I CB 2.520 40.562 38.000 0.070 0.000 1.251 43 I HN 0.601 nan 8.210 nan 0.000 0.426 44 W N 6.684 127.959 121.300 -0.041 0.000 2.314 44 W HA 0.495 5.155 4.660 0.000 0.000 0.310 44 W C -0.195 176.326 176.519 0.003 0.000 1.075 44 W CA -0.881 56.445 57.345 -0.031 0.000 1.253 44 W CB 1.720 31.151 29.460 -0.049 0.000 1.238 44 W HN 0.639 nan 8.180 nan 0.000 0.440 45 G N 3.863 112.389 108.800 -0.458 0.000 3.064 45 G HA2 0.076 4.036 3.960 0.000 0.000 0.286 45 G HA3 0.076 4.036 3.960 0.000 0.000 0.286 45 G C 0.129 174.563 174.900 -0.777 0.000 0.834 45 G CA -0.314 44.525 45.100 -0.435 0.000 1.856 45 G HN 0.500 nan 8.290 nan 0.000 0.559 46 S N 1.515 116.797 115.700 -0.697 0.000 2.596 46 S HA 0.177 4.647 4.470 0.000 0.000 0.298 46 S C 1.951 176.409 174.600 -0.237 0.000 1.255 46 S CA 0.270 58.177 58.200 -0.488 0.000 1.083 46 S CB 0.554 63.747 63.200 -0.011 0.000 0.837 46 S HN 0.588 nan 8.310 nan 0.000 0.499 47 G N 4.693 113.378 108.800 -0.191 0.000 2.440 47 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 47 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 47 G C 1.241 176.133 174.900 -0.012 0.000 1.154 47 G CA 1.063 46.125 45.100 -0.064 0.000 0.767 47 G HN 0.746 nan 8.290 nan 0.000 0.552 48 L N 1.036 122.262 121.223 0.006 0.000 2.056 48 L HA 0.062 4.403 4.340 0.000 0.000 0.207 48 L C 2.767 179.625 176.870 -0.020 0.000 1.078 48 L CA 2.528 57.370 54.840 0.002 0.000 0.749 48 L CB -0.642 41.421 42.059 0.007 0.000 0.901 48 L HN 0.149 nan 8.230 nan 0.000 0.433 49 S N -1.027 114.659 115.700 -0.023 0.000 2.402 49 S HA -0.101 4.369 4.470 0.000 0.000 0.229 49 S C 1.959 176.545 174.600 -0.023 0.000 1.021 49 S CA 1.236 59.400 58.200 -0.060 0.000 0.974 49 S CB -0.399 62.791 63.200 -0.017 0.000 0.800 49 S HN 0.346 nan 8.310 nan 0.000 0.484 50 V N 2.393 122.315 119.914 0.013 0.000 2.379 50 V HA -0.124 3.996 4.120 0.000 0.000 0.245 50 V C 2.704 178.809 176.094 0.019 0.000 1.044 50 V CA 1.893 64.215 62.300 0.037 0.000 1.036 50 V CB -0.836 31.000 31.823 0.022 0.000 0.664 50 V HN 0.687 nan 8.190 nan 0.000 0.453 51 S N 0.843 116.550 115.700 0.011 0.000 2.406 51 S HA -0.056 4.414 4.470 0.000 0.000 0.228 51 S C 2.083 176.679 174.600 -0.006 0.000 1.020 51 S CA 1.125 59.332 58.200 0.012 0.000 0.965 51 S CB -0.375 62.838 63.200 0.021 0.000 0.798 51 S HN 0.521 nan 8.310 nan 0.000 0.488 52 A N 2.703 125.507 122.820 -0.026 0.000 1.877 52 A HA -0.170 4.151 4.320 0.000 0.000 0.216 52 A C 2.358 179.909 177.584 -0.054 0.000 1.186 52 A CA 1.748 53.756 52.037 -0.048 0.000 0.620 52 A CB -1.046 17.905 19.000 -0.082 0.000 0.822 52 A HN 0.792 nan 8.150 nan 0.000 0.443 53 Q N 0.087 119.852 119.800 -0.058 0.000 2.226 53 Q HA -0.017 4.323 4.340 0.000 0.000 0.204 53 Q C 1.605 177.597 176.000 -0.013 0.000 0.975 53 Q CA 1.838 57.621 55.803 -0.032 0.000 0.866 53 Q CB -0.694 28.069 28.738 0.042 0.000 0.915 53 Q HN 0.583 nan 8.270 nan 0.000 0.440 54 L N -0.456 120.762 121.223 -0.008 0.000 2.291 54 L HA 0.159 4.499 4.340 0.000 0.000 0.214 54 L C 1.357 178.219 176.870 -0.013 0.000 1.120 54 L CA 0.652 55.487 54.840 -0.009 0.000 0.799 54 L CB -0.355 41.702 42.059 -0.003 0.000 0.925 54 L HN 0.682 nan 8.230 nan 0.000 0.446 55 G N 0.063 108.853 108.800 -0.016 0.000 2.159 55 G HA2 -0.228 3.732 3.960 0.000 0.000 0.227 55 G HA3 -0.228 3.732 3.960 0.000 0.000 0.227 55 G C 0.244 175.138 174.900 -0.010 0.000 0.986 55 G CA 0.130 45.220 45.100 -0.016 0.000 0.651 55 G HN 0.242 nan 8.290 nan 0.000 0.523 56 V N -2.905 117.006 119.914 -0.005 0.000 3.345 56 V HA 0.923 5.043 4.120 0.000 0.000 0.308 56 V C 0.667 176.764 176.094 0.005 0.000 1.168 56 V CA -1.461 60.839 62.300 0.001 0.000 1.024 56 V CB 1.037 32.864 31.823 0.006 0.000 1.211 56 V HN 0.354 nan 8.190 nan 0.000 0.461 57 R N -0.045 120.462 120.500 0.011 0.000 2.532 57 R HA 0.385 4.725 4.340 0.000 0.000 0.272 57 R C -0.699 175.615 176.300 0.024 0.000 1.032 57 R CA -0.426 55.687 56.100 0.020 0.000 1.089 57 R CB 0.516 30.829 30.300 0.022 0.000 1.098 57 R HN 0.878 nan 8.270 nan 0.000 0.526 58 D N 0.806 121.226 120.400 0.034 0.000 2.801 58 D HA 0.017 4.657 4.640 0.000 0.000 0.232 58 D C -0.564 175.751 176.300 0.025 0.000 1.128 58 D CA -0.118 53.901 54.000 0.031 0.000 1.003 58 D CB -0.168 40.649 40.800 0.028 0.000 1.110 58 D HN 0.502 nan 8.370 nan 0.000 0.477 59 S N 0.827 116.531 115.700 0.006 0.000 2.701 59 S HA 0.166 4.636 4.470 0.000 0.000 0.228 59 S C -0.018 174.529 174.600 -0.088 0.000 0.948 59 S CA -0.899 57.278 58.200 -0.039 0.000 1.129 59 S CB -0.335 62.846 63.200 -0.031 0.000 1.352 59 S HN 0.242 nan 8.310 nan 0.000 0.446 60 N N 1.759 120.436 118.700 -0.039 0.000 2.727 60 N HA -0.162 4.578 4.740 0.000 0.000 0.249 60 N C 0.575 176.096 175.510 0.018 0.000 1.048 60 N CA 1.181 54.229 53.050 -0.004 0.000 0.714 60 N CB -0.895 37.437 38.487 -0.259 0.000 0.959 60 N HN 0.799 nan 8.380 nan 0.000 0.544 61 E N -0.259 119.959 120.200 0.031 0.000 2.102 61 E HA 0.121 4.472 4.350 0.000 0.000 0.190 61 E C 1.059 177.690 176.600 0.050 0.000 0.971 61 E CA 0.678 57.098 56.400 0.032 0.000 0.821 61 E CB 0.158 29.868 29.700 0.016 0.000 0.777 61 E HN 0.504 nan 8.360 nan 0.000 0.460 62 A N 1.888 124.740 122.820 0.052 0.000 2.386 62 A HA 0.228 4.548 4.320 0.000 0.000 0.248 62 A C 0.469 178.089 177.584 0.059 0.000 1.082 62 A CA -0.255 51.805 52.037 0.037 0.000 0.789 62 A CB 0.369 19.387 19.000 0.030 0.000 1.025 62 A HN 0.189 nan 8.150 nan 0.000 0.490 63 S N 2.133 117.837 115.700 0.007 0.000 2.603 63 S HA 0.188 4.658 4.470 0.000 0.000 0.268 63 S C 1.131 175.677 174.600 -0.090 0.000 1.317 63 S CA 0.014 58.209 58.200 -0.010 0.000 1.012 63 S CB 0.381 63.514 63.200 -0.111 0.000 0.926 63 S HN 1.152 nan 8.310 nan 0.000 0.539 64 W N 1.468 122.613 121.300 -0.260 0.000 2.374 64 W HA -0.140 4.520 4.660 0.000 0.000 0.288 64 W C 1.431 177.751 176.519 -0.333 0.000 1.218 64 W CA 1.719 58.707 57.345 -0.595 0.000 1.245 64 W CB -2.058 26.766 29.460 -1.061 0.000 1.126 64 W HN 0.819 nan 8.180 nan 0.000 0.545 65 T N -0.910 113.028 114.554 -1.027 0.000 2.995 65 T HA -0.156 4.194 4.350 0.000 0.000 0.269 65 T C 1.754 176.226 174.700 -0.380 0.000 1.091 65 T CA 1.544 63.117 62.100 -0.879 0.000 1.128 65 T CB -0.508 67.773 68.868 -0.977 0.000 0.891 65 T HN 0.320 nan 8.240 nan 0.000 0.492 66 Q N 0.384 120.020 119.800 -0.274 0.000 2.137 66 Q HA 0.049 4.390 4.340 0.000 0.000 0.198 66 Q C 2.565 178.522 176.000 -0.071 0.000 0.960 66 Q CA 1.000 56.724 55.803 -0.131 0.000 0.847 66 Q CB -0.209 28.475 28.738 -0.091 0.000 0.915 66 Q HN 0.435 nan 8.270 nan 0.000 0.448 67 V N 0.230 120.104 119.914 -0.068 0.000 2.343 67 V HA -0.217 3.903 4.120 0.000 0.000 0.247 67 V C 2.189 178.292 176.094 0.015 0.000 1.051 67 V CA 1.386 63.687 62.300 0.003 0.000 1.036 67 V CB -0.395 31.457 31.823 0.048 0.000 0.654 67 V HN 0.178 nan 8.190 nan 0.000 0.451 68 V N 0.013 119.920 119.914 -0.012 0.000 2.407 68 V HA -0.281 3.839 4.120 0.000 0.000 0.248 68 V C 2.412 178.508 176.094 0.003 0.000 1.055 68 V CA 2.255 64.567 62.300 0.019 0.000 1.049 68 V CB -0.572 31.263 31.823 0.020 0.000 0.662 68 V HN 0.671 nan 8.190 nan 0.000 0.455 69 E N 0.291 120.477 120.200 -0.023 0.000 2.031 69 E HA -0.200 4.150 4.350 0.000 0.000 0.193 69 E C 2.217 178.909 176.600 0.154 0.000 0.994 69 E CA 1.806 58.225 56.400 0.032 0.000 0.800 69 E CB -0.160 29.557 29.700 0.029 0.000 0.752 69 E HN 0.325 nan 8.360 nan 0.000 0.447 70 V N 1.338 121.326 119.914 0.124 0.000 2.250 70 V HA -0.303 3.817 4.120 0.000 0.000 0.250 70 V C 2.441 178.627 176.094 0.154 0.000 1.060 70 V CA 1.585 63.970 62.300 0.143 0.000 1.030 70 V CB -0.496 31.365 31.823 0.064 0.000 0.643 70 V HN 0.453 nan 8.190 nan 0.000 0.445 71 L N -0.250 121.028 121.223 0.092 0.000 2.191 71 L HA -0.181 4.159 4.340 0.000 0.000 0.212 71 L C 2.470 179.381 176.870 0.068 0.000 1.103 71 L CA 1.995 56.877 54.840 0.071 0.000 0.769 71 L CB -1.145 40.948 42.059 0.056 0.000 0.908 71 L HN 0.592 nan 8.230 nan 0.000 0.438 72 E N -0.058 120.172 120.200 0.049 0.000 2.031 72 E HA -0.244 4.106 4.350 0.000 0.000 0.193 72 E C 2.246 178.814 176.600 -0.054 0.000 0.994 72 E CA 1.237 57.612 56.400 -0.042 0.000 0.800 72 E CB -0.126 29.489 29.700 -0.142 0.000 0.752 72 E HN 0.331 nan 8.360 nan 0.000 0.447 73 F N 0.488 120.434 119.950 -0.007 0.000 2.202 73 F HA -0.155 4.372 4.527 0.000 0.000 0.301 73 F C 2.392 178.190 175.800 -0.004 0.000 1.082 73 F CA 1.165 59.162 58.000 -0.006 0.000 1.313 73 F CB -0.126 38.868 39.000 -0.010 0.000 1.024 73 F HN 0.098 nan 8.300 nan 0.000 0.495 74 M N -1.561 118.141 119.600 0.170 0.000 2.156 74 M HA -0.172 4.309 4.480 0.000 0.000 0.264 74 M C 2.520 178.859 176.300 0.064 0.000 1.067 74 M CA 1.456 56.811 55.300 0.091 0.000 1.131 74 M CB -0.474 32.160 32.600 0.058 0.000 1.368 74 M HN 0.073 nan 8.290 nan 0.000 0.416 75 S N 0.429 116.159 115.700 0.050 0.000 2.355 75 S HA -0.158 4.312 4.470 0.000 0.000 0.222 75 S C 1.371 175.988 174.600 0.029 0.000 1.031 75 S CA 1.524 59.747 58.200 0.038 0.000 0.993 75 S CB -0.296 62.923 63.200 0.031 0.000 0.859 75 S HN 0.371 nan 8.310 nan 0.000 0.453 76 D N 1.551 121.959 120.400 0.012 0.000 2.149 76 D HA -0.010 4.630 4.640 0.000 0.000 0.198 76 D C 1.593 177.915 176.300 0.036 0.000 0.990 76 D CA 1.297 55.300 54.000 0.005 0.000 0.839 76 D CB -0.395 40.386 40.800 -0.033 0.000 0.948 76 D HN 0.488 nan 8.370 nan 0.000 0.460 77 A N 0.004 122.859 122.820 0.059 0.000 2.370 77 A HA 0.343 4.663 4.320 0.000 0.000 0.238 77 A C 0.356 177.974 177.584 0.056 0.000 1.289 77 A CA -0.097 51.978 52.037 0.064 0.000 0.885 77 A CB -0.131 18.918 19.000 0.081 0.000 0.961 77 A HN 0.151 nan 8.150 nan 0.000 0.499 78 S N -1.825 113.905 115.700 0.052 0.000 2.541 78 S HA 0.508 4.979 4.470 0.000 0.000 0.271 78 S C -0.682 173.949 174.600 0.052 0.000 1.133 78 S CA -0.629 57.604 58.200 0.055 0.000 0.876 78 S CB 1.591 64.825 63.200 0.057 0.000 1.105 78 S HN 0.097 nan 8.310 nan 0.000 0.470 79 D N 0.599 121.033 120.400 0.056 0.000 2.389 79 D HA 0.144 4.784 4.640 0.000 0.000 0.206 79 D C 0.858 177.193 176.300 0.058 0.000 1.055 79 D CA 0.587 54.619 54.000 0.053 0.000 0.856 79 D CB 0.937 41.767 40.800 0.050 0.000 0.957 79 D HN 0.573 nan 8.370 nan 0.000 0.509 80 V N 0.109 120.065 119.914 0.069 0.000 2.644 80 V HA 0.448 4.568 4.120 0.000 0.000 0.295 80 V C -2.472 173.663 176.094 0.068 0.000 1.053 80 V CA -2.043 60.303 62.300 0.076 0.000 0.987 80 V CB 1.206 33.091 31.823 0.103 0.000 1.006 80 V HN -0.184 nan 8.190 nan 0.000 0.472 81 P HA 0.253 nan 4.420 nan 0.000 0.266 81 P C -0.692 176.637 177.300 0.048 0.000 1.195 81 P CA 0.232 63.359 63.100 0.046 0.000 0.768 81 P CB 0.700 32.418 31.700 0.029 0.000 0.838 82 I N 2.940 123.531 120.570 0.035 0.000 2.378 82 I HA 0.253 4.424 4.170 0.000 0.000 0.291 82 I C 0.154 176.276 176.117 0.008 0.000 0.992 82 I CA -1.094 60.226 61.300 0.032 0.000 1.154 82 I CB 1.685 39.702 38.000 0.027 0.000 1.315 82 I HN 0.198 nan 8.210 nan 0.000 0.448 83 L N 7.971 129.213 121.223 0.031 0.000 2.282 83 L HA 0.531 4.871 4.340 0.000 0.000 0.288 83 L C -1.018 175.809 176.870 -0.071 0.000 1.033 83 L CA -0.408 54.446 54.840 0.023 0.000 0.807 83 L CB 1.419 43.572 42.059 0.158 0.000 1.209 83 L HN 0.517 nan 8.230 nan 0.000 0.423 84 L N 4.714 125.872 121.223 -0.109 0.000 2.275 84 L HA 0.429 4.769 4.340 0.000 0.000 0.288 84 L C -0.453 176.224 176.870 -0.322 0.000 1.046 84 L CA -0.097 54.614 54.840 -0.214 0.000 0.805 84 L CB 0.987 43.024 42.059 -0.035 0.000 1.193 84 L HN 0.736 nan 8.230 nan 0.000 0.426 85 D N 4.553 124.543 120.400 -0.683 0.000 2.367 85 D HA 0.190 4.830 4.640 0.000 0.000 0.255 85 D C 0.505 176.701 176.300 -0.175 0.000 1.300 85 D CA 0.367 54.048 54.000 -0.531 0.000 0.959 85 D CB 1.115 41.496 40.800 -0.698 0.000 1.064 85 D HN 0.684 nan 8.370 nan 0.000 0.509 86 A N 4.121 126.900 122.820 -0.069 0.000 2.370 86 A HA 0.158 4.478 4.320 0.000 0.000 0.238 86 A C 0.923 178.315 177.584 -0.320 0.000 1.289 86 A CA -0.130 51.880 52.037 -0.045 0.000 0.885 86 A CB -0.179 18.852 19.000 0.052 0.000 0.961 86 A HN 0.681 nan 8.150 nan 0.000 0.499 87 D N -0.947 119.346 120.400 -0.177 0.000 3.685 87 D HA -0.231 4.409 4.640 0.000 0.000 0.152 87 D C 1.218 177.429 176.300 -0.149 0.000 0.966 87 D CA 2.781 56.674 54.000 -0.179 0.000 1.085 87 D CB -1.217 39.423 40.800 -0.266 0.000 0.521 87 D HN 0.636 nan 8.370 nan 0.000 0.543 88 T N -1.910 112.539 114.554 -0.175 0.000 3.086 88 T HA 0.466 4.816 4.350 0.000 0.000 0.250 88 T C 1.309 175.965 174.700 -0.072 0.000 1.074 88 T CA 1.302 63.389 62.100 -0.022 0.000 0.988 88 T CB 0.566 69.476 68.868 0.070 0.000 0.988 88 T HN 1.299 nan 8.240 nan 0.000 0.530 89 G N 0.959 109.573 108.800 -0.309 0.000 2.179 89 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 89 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 89 G C 0.362 175.173 174.900 -0.149 0.000 0.990 89 G CA -0.153 44.807 45.100 -0.234 0.000 0.646 89 G HN 0.553 nan 8.290 nan 0.000 0.517 90 Y N -1.696 118.641 120.300 0.061 0.000 4.409 90 Y HA -0.012 4.538 4.550 0.000 0.000 0.228 90 Y C 1.731 177.362 175.900 -0.449 0.000 1.108 90 Y CA 2.032 60.152 58.100 0.033 0.000 1.955 90 Y CB -1.548 36.855 38.460 -0.095 0.000 1.615 90 Y HN 1.977 nan 8.280 nan 0.000 0.665 91 G N -0.913 107.742 108.800 -0.240 0.000 2.439 91 G HA2 0.239 4.199 3.960 0.000 0.000 0.186 91 G HA3 0.239 4.199 3.960 0.000 0.000 0.186 91 G C -0.530 174.262 174.900 -0.180 0.000 1.260 91 G CA -0.417 44.471 45.100 -0.352 0.000 1.020 91 G HN 0.560 nan 8.290 nan 0.000 0.470 92 N N -0.007 118.569 118.700 -0.206 0.000 2.514 92 N HA 0.512 5.252 4.740 0.000 0.000 0.299 92 N C 1.605 176.987 175.510 -0.213 0.000 1.292 92 N CA 0.115 53.089 53.050 -0.126 0.000 0.963 92 N CB -0.295 38.150 38.487 -0.069 0.000 1.124 92 N HN 0.943 nan 8.380 nan 0.000 0.580 93 F N -0.930 118.947 119.950 -0.122 0.000 2.154 93 F HA -0.091 4.436 4.527 0.000 0.000 0.301 93 F C 1.791 177.510 175.800 -0.135 0.000 1.087 93 F CA 1.559 59.477 58.000 -0.137 0.000 1.274 93 F CB -1.102 37.828 39.000 -0.116 0.000 1.009 93 F HN 0.478 nan 8.300 nan 0.000 0.485 94 N N 0.849 118.628 118.700 -1.535 0.000 2.106 94 N HA -0.193 4.547 4.740 0.000 0.000 0.188 94 N C 1.563 176.751 175.510 -0.538 0.000 1.029 94 N CA 1.709 54.145 53.050 -1.024 0.000 0.848 94 N CB -0.462 37.415 38.487 -1.017 0.000 1.007 94 N HN 0.332 nan 8.380 nan 0.000 0.423 95 N N 0.335 118.738 118.700 -0.494 0.000 2.166 95 N HA -0.120 4.620 4.740 0.000 0.000 0.186 95 N C 1.583 176.834 175.510 -0.431 0.000 1.019 95 N CA 1.188 53.957 53.050 -0.468 0.000 0.856 95 N CB -0.405 37.821 38.487 -0.435 0.000 0.993 95 N HN 0.347 nan 8.380 nan 0.000 0.426 96 A N 2.673 125.303 122.820 -0.317 0.000 1.865 96 A HA -0.217 4.103 4.320 0.000 0.000 0.217 96 A C 2.240 179.711 177.584 -0.188 0.000 1.191 96 A CA 1.870 53.780 52.037 -0.211 0.000 0.623 96 A CB -0.625 18.281 19.000 -0.157 0.000 0.826 96 A HN 0.506 nan 8.150 nan 0.000 0.444 97 R N -0.715 119.678 120.500 -0.178 0.000 2.115 97 R HA -0.043 4.297 4.340 0.000 0.000 0.230 97 R C 2.276 178.476 176.300 -0.166 0.000 1.111 97 R CA 1.322 57.343 56.100 -0.130 0.000 0.976 97 R CB -0.476 29.785 30.300 -0.065 0.000 0.870 97 R HN 0.496 nan 8.270 nan 0.000 0.445 98 R N 0.939 121.302 120.500 -0.229 0.000 2.081 98 R HA -0.119 4.221 4.340 0.000 0.000 0.235 98 R C 2.284 178.449 176.300 -0.225 0.000 1.131 98 R CA 1.354 57.328 56.100 -0.210 0.000 0.960 98 R CB -0.297 29.854 30.300 -0.248 0.000 0.856 98 R HN 0.319 nan 8.270 nan 0.000 0.436 99 L N 0.681 121.677 121.223 -0.378 0.000 2.042 99 L HA -0.137 4.203 4.340 0.000 0.000 0.210 99 L C 2.031 178.860 176.870 -0.068 0.000 1.076 99 L CA 1.558 56.240 54.840 -0.264 0.000 0.749 99 L CB -0.402 41.519 42.059 -0.229 0.000 0.893 99 L HN 0.002 nan 8.230 nan 0.000 0.432 100 V N -0.014 119.831 119.914 -0.116 0.000 2.490 100 V HA -0.242 3.879 4.120 0.000 0.000 0.250 100 V C 2.835 178.740 176.094 -0.315 0.000 1.061 100 V CA 1.731 63.908 62.300 -0.205 0.000 1.064 100 V CB -0.767 30.938 31.823 -0.197 0.000 0.670 100 V HN 0.461 nan 8.190 nan 0.000 0.461 101 R N -0.088 120.298 120.500 -0.190 0.000 2.073 101 R HA -0.060 4.280 4.340 0.000 0.000 0.229 101 R C 2.349 178.595 176.300 -0.091 0.000 1.120 101 R CA 0.845 56.852 56.100 -0.155 0.000 0.967 101 R CB -0.302 29.941 30.300 -0.094 0.000 0.862 101 R HN 0.398 nan 8.270 nan 0.000 0.436 102 K N 0.934 121.330 120.400 -0.006 0.000 2.097 102 K HA -0.048 4.272 4.320 0.000 0.000 0.205 102 K C 2.230 178.852 176.600 0.037 0.000 1.050 102 K CA 0.839 57.162 56.287 0.060 0.000 0.938 102 K CB -0.427 32.201 32.500 0.214 0.000 0.718 102 K HN 0.209 nan 8.250 nan 0.000 0.442 103 L N 0.968 122.208 121.223 0.028 0.000 2.017 103 L HA -0.192 4.148 4.340 0.000 0.000 0.208 103 L C 2.368 179.269 176.870 0.053 0.000 1.073 103 L CA 1.379 56.272 54.840 0.089 0.000 0.745 103 L CB -0.459 41.729 42.059 0.216 0.000 0.894 103 L HN 0.261 nan 8.230 nan 0.000 0.432 104 E N 0.171 120.277 120.200 -0.158 0.000 2.049 104 E HA -0.262 4.088 4.350 0.000 0.000 0.198 104 E C 1.813 178.405 176.600 -0.013 0.000 1.007 104 E CA 1.623 57.955 56.400 -0.114 0.000 0.809 104 E CB -0.194 29.350 29.700 -0.259 0.000 0.749 104 E HN 0.471 nan 8.360 nan 0.000 0.450 105 D N 0.305 120.684 120.400 -0.035 0.000 2.158 105 D HA -0.163 4.477 4.640 0.000 0.000 0.197 105 D C 1.873 178.171 176.300 -0.003 0.000 0.995 105 D CA 1.102 55.092 54.000 -0.018 0.000 0.846 105 D CB -0.165 40.621 40.800 -0.023 0.000 0.941 105 D HN -0.038 nan 8.370 nan 0.000 0.456 106 R N -0.696 119.810 120.500 0.011 0.000 2.313 106 R HA 0.195 4.535 4.340 0.000 0.000 0.199 106 R C 1.434 177.751 176.300 0.028 0.000 0.958 106 R CA 0.693 56.798 56.100 0.008 0.000 1.047 106 R CB -0.103 30.204 30.300 0.013 0.000 0.955 106 R HN 0.250 nan 8.270 nan 0.000 0.481 107 G N -0.850 107.984 108.800 0.056 0.000 2.175 107 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 107 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 107 G C -0.008 174.958 174.900 0.110 0.000 0.982 107 G CA 0.071 45.214 45.100 0.073 0.000 0.641 107 G HN 0.147 nan 8.290 nan 0.000 0.527 108 V N 1.203 121.206 119.914 0.148 0.000 2.585 108 V HA 0.423 4.544 4.120 0.000 0.000 0.296 108 V C 1.870 178.104 176.094 0.233 0.000 1.035 108 V CA 0.939 63.342 62.300 0.172 0.000 1.084 108 V CB 0.994 32.940 31.823 0.205 0.000 0.953 108 V HN 0.858 nan 8.190 nan 0.000 0.483 109 A N 4.011 126.866 122.820 0.058 0.000 1.930 109 A HA 0.412 4.732 4.320 0.000 0.000 0.217 109 A C 1.138 178.344 177.584 -0.629 0.000 1.175 109 A CA 1.369 53.349 52.037 -0.095 0.000 0.627 109 A CB -0.249 18.708 19.000 -0.072 0.000 0.815 109 A HN 1.218 nan 8.150 nan 0.000 0.443 110 G N -3.292 105.131 108.800 -0.629 0.000 2.559 110 G HA2 0.631 4.591 3.960 0.000 0.000 0.291 110 G HA3 0.631 4.591 3.960 0.000 0.000 0.291 110 G C -1.285 173.410 174.900 -0.342 0.000 1.424 110 G CA 0.026 44.486 45.100 -1.066 0.000 0.786 110 G HN 1.001 nan 8.290 nan 0.000 0.485 111 A N -1.177 121.543 122.820 -0.166 0.000 2.386 111 A HA 0.717 5.037 4.320 0.000 0.000 0.311 111 A C -0.603 177.010 177.584 0.048 0.000 1.068 111 A CA -0.431 51.642 52.037 0.061 0.000 0.743 111 A CB 1.498 20.631 19.000 0.221 0.000 1.258 111 A HN 1.910 nan 8.150 nan 0.000 0.429 112 C N 3.608 122.948 119.300 0.067 0.000 2.319 112 C HA 0.805 5.266 4.460 0.000 0.000 0.323 112 C C -1.145 173.897 174.990 0.087 0.000 1.277 112 C CA -0.524 58.560 59.018 0.110 0.000 1.517 112 C CB -0.963 26.921 27.740 0.240 0.000 2.206 112 C HN 0.728 nan 8.230 nan 0.000 0.486 113 L N 5.766 127.054 121.223 0.109 0.000 2.342 113 L HA 0.621 4.961 4.340 0.000 0.000 0.271 113 L C 0.047 177.063 176.870 0.243 0.000 1.008 113 L CA 0.076 55.001 54.840 0.141 0.000 0.818 113 L CB 1.848 43.962 42.059 0.091 0.000 1.296 113 L HN 0.760 nan 8.230 nan 0.000 0.427 114 E N -0.234 120.054 120.200 0.145 0.000 2.183 114 E HA 0.383 4.733 4.350 0.000 0.000 0.271 114 E C -1.144 175.255 176.600 -0.335 0.000 0.919 114 E CA -0.788 55.569 56.400 -0.072 0.000 0.781 114 E CB 1.489 31.171 29.700 -0.030 0.000 1.140 114 E HN 0.572 nan 8.360 nan 0.000 0.402 115 D N 3.146 123.020 120.400 -0.876 0.000 2.848 115 D HA 0.068 4.708 4.640 0.000 0.000 0.232 115 D C -0.380 175.723 176.300 -0.328 0.000 1.107 115 D CA 0.036 53.424 54.000 -1.020 0.000 1.020 115 D CB -0.069 40.091 40.800 -1.067 0.000 1.148 115 D HN 0.256 nan 8.370 nan 0.000 0.453 116 K N -0.232 120.082 120.400 -0.143 0.000 2.246 116 K HA 0.585 4.905 4.320 0.000 0.000 0.239 116 K C -0.082 176.540 176.600 0.037 0.000 1.089 116 K CA -1.128 55.139 56.287 -0.032 0.000 0.892 116 K CB 1.469 33.961 32.500 -0.015 0.000 1.334 116 K HN 0.034 nan 8.250 nan 0.000 0.507 117 L N 0.988 122.243 121.223 0.053 0.000 2.334 117 L HA 0.435 4.775 4.340 0.000 0.000 0.272 117 L C -0.541 176.401 176.870 0.120 0.000 1.020 117 L CA -0.910 53.988 54.840 0.096 0.000 0.812 117 L CB 0.748 42.857 42.059 0.083 0.000 1.264 117 L HN 0.436 nan 8.230 nan 0.000 0.439 118 F N 4.285 124.249 119.950 0.024 0.000 2.411 118 F HA 0.517 5.045 4.527 0.000 0.000 0.350 118 F C -1.743 174.081 175.800 0.040 0.000 1.114 118 F CA -1.891 56.126 58.000 0.029 0.000 1.135 118 F CB 0.597 39.615 39.000 0.030 0.000 1.120 118 F HN 0.236 nan 8.300 nan 0.000 0.495 119 P HA 0.299 nan 4.420 nan 0.000 0.281 119 P C -1.627 175.512 177.300 -0.267 0.000 1.249 119 P CA -0.650 62.000 63.100 -0.750 0.000 0.810 119 P CB 1.533 32.800 31.700 -0.722 0.000 1.008 120 K N 0.309 120.587 120.400 -0.203 0.000 2.127 120 K HA 0.624 4.944 4.320 0.000 0.000 0.240 120 K C -0.157 176.419 176.600 -0.040 0.000 1.024 120 K CA -0.471 55.770 56.287 -0.076 0.000 0.918 120 K CB -0.271 32.203 32.500 -0.042 0.000 1.108 120 K HN 0.277 nan 8.250 nan 0.000 0.485 121 T N 0.792 115.352 114.554 0.011 0.000 2.863 121 T HA 0.290 4.640 4.350 0.000 0.000 0.285 121 T C -0.685 174.067 174.700 0.087 0.000 1.009 121 T CA -0.844 61.294 62.100 0.063 0.000 0.989 121 T CB 0.862 69.777 68.868 0.079 0.000 1.004 121 T HN 0.634 nan 8.240 nan 0.000 0.455 122 N N 1.257 120.026 118.700 0.115 0.000 2.395 122 N HA -0.025 4.715 4.740 0.000 0.000 0.246 122 N C 0.973 176.491 175.510 0.013 0.000 1.246 122 N CA 0.283 53.347 53.050 0.024 0.000 0.879 122 N CB 0.824 39.243 38.487 -0.113 0.000 1.098 122 N HN 0.466 nan 8.380 nan 0.000 0.444 123 S N 2.962 118.671 115.700 0.015 0.000 2.481 123 S HA 0.024 4.494 4.470 0.000 0.000 0.231 123 S C 1.650 176.215 174.600 -0.059 0.000 0.996 123 S CA 0.351 58.553 58.200 0.003 0.000 0.942 123 S CB 0.056 63.282 63.200 0.044 0.000 0.768 123 S HN 0.560 nan 8.310 nan 0.000 0.520 124 L N 0.684 121.840 121.223 -0.112 0.000 2.599 124 L HA 0.137 4.477 4.340 0.000 0.000 0.230 124 L C 0.220 177.019 176.870 -0.118 0.000 1.141 124 L CA 0.320 55.086 54.840 -0.123 0.000 0.877 124 L CB -0.519 41.464 42.059 -0.128 0.000 1.009 124 L HN 0.310 nan 8.230 nan 0.000 0.447 125 H N 0.060 119.132 119.070 0.003 0.000 2.525 125 H HA 0.180 4.736 4.556 0.000 0.000 0.339 125 H C -0.413 174.911 175.328 -0.006 0.000 1.109 125 H CA -0.703 55.345 56.048 -0.000 0.000 1.352 125 H CB 1.052 30.814 29.762 -0.001 0.000 1.461 125 H HN -0.016 nan 8.280 nan 0.000 0.533 126 D N 1.503 121.987 120.400 0.140 0.000 2.193 126 D HA 0.193 4.833 4.640 0.000 0.000 0.249 126 D C 0.717 177.038 176.300 0.036 0.000 1.034 126 D CA 0.131 54.168 54.000 0.062 0.000 0.902 126 D CB 1.683 42.508 40.800 0.042 0.000 1.182 126 D HN 0.917 nan 8.370 nan 0.000 0.436 127 G N 2.355 111.162 108.800 0.012 0.000 2.372 127 G HA2 -0.282 3.678 3.960 0.000 0.000 0.297 127 G HA3 -0.282 3.678 3.960 0.000 0.000 0.297 127 G C -0.074 174.820 174.900 -0.010 0.000 1.005 127 G CA 0.214 45.310 45.100 -0.006 0.000 1.173 127 G HN 0.490 nan 8.290 nan 0.000 0.511 128 R N -0.612 119.888 120.500 -0.000 0.000 2.740 128 R HA 0.706 5.046 4.340 0.000 0.000 0.273 128 R C 0.219 176.523 176.300 0.006 0.000 0.998 128 R CA -0.580 55.517 56.100 -0.005 0.000 0.900 128 R CB 1.489 31.786 30.300 -0.004 0.000 1.223 128 R HN 0.802 nan 8.270 nan 0.000 0.466 129 A N 1.635 124.458 122.820 0.005 0.000 2.548 129 A HA 0.012 4.332 4.320 0.000 0.000 0.247 129 A C 0.042 177.647 177.584 0.034 0.000 1.067 129 A CA 0.499 52.547 52.037 0.019 0.000 0.757 129 A CB 0.146 19.157 19.000 0.019 0.000 0.996 129 A HN 0.547 nan 8.150 nan 0.000 0.504 130 Q N 1.968 121.798 119.800 0.049 0.000 2.719 130 Q HA 0.262 4.602 4.340 0.000 0.000 0.376 130 Q C -2.526 173.533 176.000 0.099 0.000 0.856 130 Q CA -1.654 54.187 55.803 0.064 0.000 1.038 130 Q CB 0.798 29.571 28.738 0.059 0.000 1.418 130 Q HN 0.664 nan 8.270 nan 0.000 0.395 131 P HA 0.002 nan 4.420 nan 0.000 0.268 131 P C -0.471 176.877 177.300 0.080 0.000 1.204 131 P CA 0.155 63.321 63.100 0.111 0.000 0.768 131 P CB 1.057 32.807 31.700 0.084 0.000 0.842 132 L N 1.835 123.102 121.223 0.073 0.000 2.360 132 L HA 0.532 4.872 4.340 0.000 0.000 0.271 132 L C 1.001 177.862 176.870 -0.014 0.000 1.057 132 L CA -1.128 53.709 54.840 -0.004 0.000 0.803 132 L CB 1.181 43.198 42.059 -0.071 0.000 1.207 132 L HN 0.416 nan 8.230 nan 0.000 0.445 133 A N 1.038 123.839 122.820 -0.032 0.000 2.371 133 A HA 0.163 4.483 4.320 0.000 0.000 0.257 133 A C -0.313 177.288 177.584 0.029 0.000 1.089 133 A CA -0.436 51.617 52.037 0.026 0.000 0.794 133 A CB 0.279 19.325 19.000 0.077 0.000 1.029 133 A HN 0.775 nan 8.150 nan 0.000 0.488 134 D N 1.756 122.187 120.400 0.052 0.000 2.487 134 D HA 0.027 4.667 4.640 0.000 0.000 0.243 134 D C 1.043 177.406 176.300 0.106 0.000 1.154 134 D CA 0.230 54.257 54.000 0.044 0.000 0.876 134 D CB 0.117 40.944 40.800 0.044 0.000 1.161 134 D HN 0.388 nan 8.370 nan 0.000 0.478 135 I N 2.775 123.399 120.570 0.089 0.000 2.068 135 I HA -0.295 3.875 4.170 0.000 0.000 0.238 135 I C 2.311 178.575 176.117 0.245 0.000 1.046 135 I CA 1.580 62.998 61.300 0.196 0.000 1.306 135 I CB -0.355 37.680 38.000 0.059 0.000 1.023 135 I HN 0.657 nan 8.210 nan 0.000 0.399 136 E N 0.680 120.956 120.200 0.126 0.000 2.114 136 E HA -0.332 4.018 4.350 0.000 0.000 0.199 136 E C 2.108 178.772 176.600 0.107 0.000 1.008 136 E CA 1.924 58.384 56.400 0.101 0.000 0.810 136 E CB -0.088 29.640 29.700 0.045 0.000 0.739 136 E HN 0.499 nan 8.360 nan 0.000 0.456 137 E N -0.393 119.871 120.200 0.107 0.000 2.028 137 E HA -0.213 4.137 4.350 0.000 0.000 0.191 137 E C 1.987 178.647 176.600 0.100 0.000 0.988 137 E CA 1.107 57.558 56.400 0.086 0.000 0.799 137 E CB -0.356 29.397 29.700 0.089 0.000 0.755 137 E HN 0.333 nan 8.360 nan 0.000 0.447 138 F N 1.252 121.208 119.950 0.010 0.000 2.202 138 F HA -0.165 4.362 4.527 0.000 0.000 0.301 138 F C 2.044 177.787 175.800 -0.095 0.000 1.082 138 F CA 1.525 59.474 58.000 -0.086 0.000 1.313 138 F CB -0.305 38.570 39.000 -0.207 0.000 1.024 138 F HN 0.136 nan 8.300 nan 0.000 0.495 139 A N 0.387 123.296 122.820 0.149 0.000 1.898 139 A HA -0.113 4.207 4.320 0.000 0.000 0.216 139 A C 2.253 179.816 177.584 -0.034 0.000 1.181 139 A CA 1.641 53.758 52.037 0.134 0.000 0.620 139 A CB -1.080 18.081 19.000 0.268 0.000 0.819 139 A HN 0.461 nan 8.150 nan 0.000 0.442 140 L N -0.596 120.603 121.223 -0.041 0.000 2.083 140 L HA -0.204 4.137 4.340 0.000 0.000 0.209 140 L C 2.590 179.387 176.870 -0.121 0.000 1.083 140 L CA 1.907 56.693 54.840 -0.089 0.000 0.752 140 L CB -0.410 41.582 42.059 -0.113 0.000 0.899 140 L HN 0.508 nan 8.230 nan 0.000 0.433 141 K N 0.594 120.897 120.400 -0.161 0.000 2.057 141 K HA -0.188 4.132 4.320 0.000 0.000 0.207 141 K C 2.111 178.557 176.600 -0.256 0.000 1.049 141 K CA 1.275 57.457 56.287 -0.175 0.000 0.931 141 K CB 0.045 32.365 32.500 -0.301 0.000 0.714 141 K HN 0.061 nan 8.250 nan 0.000 0.440 142 I N 1.965 122.299 120.570 -0.393 0.000 2.127 142 I HA -0.275 3.896 4.170 0.000 0.000 0.241 142 I C 2.435 178.487 176.117 -0.109 0.000 1.075 142 I CA 1.621 62.752 61.300 -0.282 0.000 1.334 142 I CB -1.074 36.787 38.000 -0.232 0.000 1.040 142 I HN 0.343 nan 8.210 nan 0.000 0.405 143 K N 1.084 121.438 120.400 -0.077 0.000 2.057 143 K HA -0.137 4.184 4.320 0.000 0.000 0.207 143 K C 2.184 178.765 176.600 -0.031 0.000 1.049 143 K CA 1.533 57.798 56.287 -0.035 0.000 0.931 143 K CB -0.055 32.426 32.500 -0.032 0.000 0.714 143 K HN 0.244 nan 8.250 nan 0.000 0.440 144 A N 0.559 123.357 122.820 -0.037 0.000 1.972 144 A HA -0.160 4.161 4.320 0.000 0.000 0.219 144 A C 2.349 179.943 177.584 0.016 0.000 1.169 144 A CA 1.614 53.659 52.037 0.013 0.000 0.635 144 A CB -0.904 18.165 19.000 0.115 0.000 0.810 144 A HN 0.565 nan 8.150 nan 0.000 0.446 145 C N -0.444 118.849 119.300 -0.012 0.000 2.453 145 C HA -0.031 4.429 4.460 0.000 0.000 0.277 145 C C 2.726 177.723 174.990 0.013 0.000 1.262 145 C CA 1.015 60.026 59.018 -0.011 0.000 1.718 145 C CB -0.717 27.015 27.740 -0.015 0.000 2.031 145 C HN 0.538 nan 8.230 nan 0.000 0.480 146 K N 1.050 121.464 120.400 0.022 0.000 2.026 146 K HA -0.141 4.179 4.320 0.000 0.000 0.208 146 K C 1.442 178.057 176.600 0.025 0.000 1.048 146 K CA 1.483 57.796 56.287 0.044 0.000 0.929 146 K CB -0.697 31.826 32.500 0.039 0.000 0.713 146 K HN 0.506 nan 8.250 nan 0.000 0.439 147 D N 0.710 121.115 120.400 0.009 0.000 2.178 147 D HA -0.077 4.563 4.640 0.000 0.000 0.201 147 D C 1.830 178.128 176.300 -0.004 0.000 0.980 147 D CA 0.978 54.979 54.000 0.002 0.000 0.842 147 D CB -0.068 40.729 40.800 -0.004 0.000 0.948 147 D HN 0.048 nan 8.370 nan 0.000 0.472 148 S N 0.363 116.056 115.700 -0.011 0.000 2.453 148 S HA -0.054 4.416 4.470 0.000 0.000 0.231 148 S C 0.906 175.471 174.600 -0.059 0.000 1.005 148 S CA 0.135 58.316 58.200 -0.031 0.000 0.949 148 S CB 0.057 63.233 63.200 -0.040 0.000 0.774 148 S HN 0.346 nan 8.310 nan 0.000 0.510 149 Q N 0.922 120.688 119.800 -0.057 0.000 2.369 149 Q HA 0.023 4.363 4.340 0.000 0.000 0.295 149 Q C 1.406 177.374 176.000 -0.053 0.000 1.075 149 Q CA 0.815 56.568 55.803 -0.082 0.000 0.941 149 Q CB 0.473 29.208 28.738 -0.005 0.000 1.260 149 Q HN 0.497 nan 8.270 nan 0.000 0.417 150 T N -2.864 111.649 114.554 -0.067 0.000 3.056 150 T HA -0.005 4.346 4.350 0.000 0.000 0.241 150 T C 0.322 175.019 174.700 -0.006 0.000 1.006 150 T CA -0.059 62.020 62.100 -0.035 0.000 1.115 150 T CB 0.249 69.091 68.868 -0.043 0.000 0.939 150 T HN 0.458 nan 8.240 nan 0.000 0.462 151 D N 3.366 123.768 120.400 0.003 0.000 2.365 151 D HA 0.297 4.937 4.640 0.000 0.000 0.237 151 D C -1.750 174.607 176.300 0.095 0.000 1.190 151 D CA -2.521 51.512 54.000 0.056 0.000 0.867 151 D CB 1.623 42.477 40.800 0.091 0.000 1.050 151 D HN -0.003 nan 8.370 nan 0.000 0.491 152 P HA -0.137 nan 4.420 nan 0.000 0.217 152 P C 0.485 177.844 177.300 0.098 0.000 1.151 152 P CA 0.977 64.122 63.100 0.075 0.000 0.849 152 P CB 0.339 32.069 31.700 0.051 0.000 0.787 153 D N -2.271 118.190 120.400 0.101 0.000 2.363 153 D HA -0.008 4.632 4.640 0.000 0.000 0.226 153 D C 0.459 176.828 176.300 0.115 0.000 1.020 153 D CA 0.079 54.133 54.000 0.090 0.000 0.892 153 D CB -0.654 40.187 40.800 0.068 0.000 0.900 153 D HN 0.147 nan 8.370 nan 0.000 0.531 154 F N 1.292 121.255 119.950 0.022 0.000 2.563 154 F HA 0.005 4.532 4.527 0.000 0.000 0.363 154 F C 0.268 176.084 175.800 0.027 0.000 1.123 154 F CA -0.544 57.471 58.000 0.024 0.000 1.307 154 F CB 0.421 39.432 39.000 0.019 0.000 1.115 154 F HN -0.104 nan 8.300 nan 0.000 0.592 155 C N 7.137 126.088 119.300 -0.581 0.000 2.355 155 C HA 0.544 5.004 4.460 0.000 0.000 0.332 155 C C -0.272 174.564 174.990 -0.257 0.000 1.255 155 C CA -1.016 57.820 59.018 -0.303 0.000 1.792 155 C CB 0.373 27.974 27.740 -0.231 0.000 2.300 155 C HN 0.424 nan 8.230 nan 0.000 0.515 156 I N 3.981 124.534 120.570 -0.029 0.000 2.382 156 I HA 0.322 4.492 4.170 0.000 0.000 0.285 156 I C -0.221 175.914 176.117 0.031 0.000 1.007 156 I CA -0.176 61.145 61.300 0.036 0.000 1.142 156 I CB 1.313 39.365 38.000 0.087 0.000 1.289 156 I HN 0.359 nan 8.210 nan 0.000 0.453 157 V N 5.761 125.695 119.914 0.034 0.000 2.394 157 V HA 0.630 4.750 4.120 0.000 0.000 0.282 157 V C 0.589 176.735 176.094 0.087 0.000 1.031 157 V CA -0.731 61.600 62.300 0.052 0.000 0.881 157 V CB 1.558 33.405 31.823 0.041 0.000 0.982 157 V HN 0.814 nan 8.190 nan 0.000 0.451 158 A N 5.245 128.135 122.820 0.117 0.000 2.290 158 A HA 0.739 5.059 4.320 0.000 0.000 0.310 158 A C 0.038 177.685 177.584 0.106 0.000 1.202 158 A CA -0.586 51.565 52.037 0.190 0.000 0.837 158 A CB 0.437 19.622 19.000 0.309 0.000 1.139 158 A HN 0.869 nan 8.150 nan 0.000 0.509 159 R N 2.795 123.324 120.500 0.048 0.000 2.310 159 R HA 0.522 4.862 4.340 0.000 0.000 0.324 159 R C -1.647 174.589 176.300 -0.107 0.000 0.955 159 R CA -0.348 55.731 56.100 -0.035 0.000 0.830 159 R CB 1.156 31.454 30.300 -0.004 0.000 1.154 159 R HN 0.438 nan 8.270 nan 0.000 0.458 160 V N 5.402 125.259 119.914 -0.096 0.000 2.353 160 V HA 0.121 4.241 4.120 0.000 0.000 0.264 160 V C 0.363 176.395 176.094 -0.104 0.000 1.049 160 V CA -0.129 62.098 62.300 -0.122 0.000 0.896 160 V CB 1.275 32.958 31.823 -0.233 0.000 1.025 160 V HN 0.852 nan 8.190 nan 0.000 0.475 161 E N 3.532 123.683 120.200 -0.081 0.000 2.370 161 E HA 0.191 4.542 4.350 0.000 0.000 0.194 161 E C 1.610 178.218 176.600 0.013 0.000 1.057 161 E CA 0.275 56.671 56.400 -0.006 0.000 1.011 161 E CB 0.843 30.543 29.700 -0.000 0.000 1.132 161 E HN 0.796 nan 8.360 nan 0.000 0.450 162 A N 0.542 123.318 122.820 -0.073 0.000 1.858 162 A HA -0.170 4.150 4.320 0.000 0.000 0.216 162 A C 1.711 179.341 177.584 0.077 0.000 1.190 162 A CA 1.086 53.099 52.037 -0.040 0.000 0.617 162 A CB -0.567 18.271 19.000 -0.270 0.000 0.827 162 A HN 0.167 nan 8.150 nan 0.000 0.443 163 F N 0.434 120.419 119.950 0.059 0.000 2.095 163 F HA -0.176 4.351 4.527 0.000 0.000 0.298 163 F C 2.284 178.086 175.800 0.003 0.000 1.104 163 F CA 0.738 58.755 58.000 0.029 0.000 1.232 163 F CB -0.618 38.373 39.000 -0.016 0.000 0.987 163 F HN 0.111 nan 8.300 nan 0.000 0.475 164 I N 0.137 120.812 120.570 0.175 0.000 2.208 164 I HA -0.275 3.895 4.170 0.000 0.000 0.245 164 I C 2.419 178.572 176.117 0.061 0.000 1.097 164 I CA 1.626 62.961 61.300 0.059 0.000 1.363 164 I CB -1.835 36.171 38.000 0.009 0.000 1.051 164 I HN 0.084 nan 8.210 nan 0.000 0.413 165 A N 0.047 122.934 122.820 0.113 0.000 2.255 165 A HA 0.272 4.593 4.320 0.000 0.000 0.206 165 A C 1.924 179.464 177.584 -0.073 0.000 1.193 165 A CA 0.954 53.058 52.037 0.112 0.000 0.794 165 A CB -0.849 18.344 19.000 0.321 0.000 0.794 165 A HN 0.638 nan 8.150 nan 0.000 0.481 166 G N -2.633 106.137 108.800 -0.051 0.000 2.179 166 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 166 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 166 G C 0.142 174.895 174.900 -0.246 0.000 0.977 166 G CA 0.306 45.301 45.100 -0.175 0.000 0.641 166 G HN 0.502 nan 8.290 nan 0.000 0.533 167 W N 0.152 121.471 121.300 0.032 0.000 1.833 167 W HA 0.584 5.244 4.660 0.000 0.000 0.390 167 W C 1.326 177.884 176.519 0.065 0.000 1.680 167 W CA 0.409 57.763 57.345 0.016 0.000 1.828 167 W CB 0.075 29.512 29.460 -0.038 0.000 1.357 167 W HN 0.352 nan 8.180 nan 0.000 0.720 168 G N -0.543 108.454 108.800 0.328 0.000 2.702 168 G HA2 0.322 4.283 3.960 0.000 0.000 0.254 168 G HA3 0.322 4.283 3.960 0.000 0.000 0.254 168 G C -0.127 174.889 174.900 0.194 0.000 1.380 168 G CA -0.559 44.699 45.100 0.262 0.000 1.042 168 G HN 0.501 nan 8.290 nan 0.000 0.557 169 L N -0.610 120.775 121.223 0.270 0.000 2.072 169 L HA 0.087 4.427 4.340 0.000 0.000 0.205 169 L C 2.130 179.057 176.870 0.095 0.000 1.079 169 L CA 2.283 57.275 54.840 0.253 0.000 0.752 169 L CB -0.735 41.510 42.059 0.311 0.000 0.906 169 L HN 0.569 nan 8.230 nan 0.000 0.436 170 D N -0.557 119.896 120.400 0.087 0.000 2.133 170 D HA -0.207 4.433 4.640 0.000 0.000 0.195 170 D C 2.115 178.409 176.300 -0.011 0.000 0.997 170 D CA 1.331 55.359 54.000 0.047 0.000 0.840 170 D CB 0.039 40.867 40.800 0.046 0.000 0.947 170 D HN 0.348 nan 8.370 nan 0.000 0.452 171 E N 0.160 120.335 120.200 -0.041 0.000 2.017 171 E HA -0.167 4.183 4.350 0.000 0.000 0.193 171 E C 2.147 178.629 176.600 -0.197 0.000 0.997 171 E CA 1.063 57.385 56.400 -0.130 0.000 0.804 171 E CB -0.434 29.194 29.700 -0.119 0.000 0.757 171 E HN 0.240 nan 8.360 nan 0.000 0.448 172 A N 1.307 123.949 122.820 -0.296 0.000 1.873 172 A HA -0.216 4.104 4.320 0.000 0.000 0.218 172 A C 2.301 179.771 177.584 -0.189 0.000 1.193 172 A CA 1.814 53.584 52.037 -0.444 0.000 0.629 172 A CB -0.859 17.531 19.000 -1.016 0.000 0.826 172 A HN 0.303 nan 8.150 nan 0.000 0.447 173 L N -0.185 121.052 121.223 0.023 0.000 2.046 173 L HA -0.146 4.194 4.340 0.000 0.000 0.208 173 L C 2.270 179.204 176.870 0.107 0.000 1.077 173 L CA 2.643 57.623 54.840 0.233 0.000 0.747 173 L CB -0.576 41.617 42.059 0.222 0.000 0.896 173 L HN 0.473 nan 8.230 nan 0.000 0.432 174 K N -0.948 119.441 120.400 -0.018 0.000 2.002 174 K HA -0.184 4.136 4.320 0.000 0.000 0.209 174 K C 2.225 178.713 176.600 -0.187 0.000 1.048 174 K CA 1.369 57.611 56.287 -0.075 0.000 0.930 174 K CB -0.037 32.404 32.500 -0.098 0.000 0.714 174 K HN 0.277 nan 8.250 nan 0.000 0.438 175 R N 0.335 120.655 120.500 -0.301 0.000 2.080 175 R HA -0.142 4.198 4.340 0.000 0.000 0.236 175 R C 2.396 178.176 176.300 -0.867 0.000 1.137 175 R CA 1.456 57.158 56.100 -0.664 0.000 0.943 175 R CB -1.186 28.843 30.300 -0.453 0.000 0.846 175 R HN 0.299 nan 8.270 nan 0.000 0.431 176 A N 1.732 124.343 122.820 -0.348 0.000 1.884 176 A HA -0.258 4.062 4.320 0.000 0.000 0.219 176 A C 2.192 179.868 177.584 0.153 0.000 1.197 176 A CA 2.005 53.992 52.037 -0.083 0.000 0.637 176 A CB -0.612 18.411 19.000 0.038 0.000 0.827 176 A HN 0.465 nan 8.150 nan 0.000 0.450 177 E N -0.688 119.648 120.200 0.227 0.000 2.085 177 E HA -0.123 4.228 4.350 0.000 0.000 0.194 177 E C 2.351 178.981 176.600 0.050 0.000 0.994 177 E CA 1.017 57.531 56.400 0.189 0.000 0.801 177 E CB -0.297 29.460 29.700 0.094 0.000 0.743 177 E HN 0.640 nan 8.360 nan 0.000 0.453 178 A N 0.554 123.308 122.820 -0.111 0.000 1.877 178 A HA -0.197 4.123 4.320 0.000 0.000 0.216 178 A C 1.805 179.451 177.584 0.103 0.000 1.186 178 A CA 1.480 53.468 52.037 -0.082 0.000 0.620 178 A CB -0.723 18.152 19.000 -0.209 0.000 0.822 178 A HN 0.283 nan 8.150 nan 0.000 0.443 179 Y N -0.620 119.775 120.300 0.159 0.000 2.337 179 Y HA 0.011 4.561 4.550 0.000 0.000 0.293 179 Y C 2.354 178.345 175.900 0.153 0.000 1.123 179 Y CA 0.951 59.153 58.100 0.171 0.000 1.201 179 Y CB -0.824 37.778 38.460 0.237 0.000 1.011 179 Y HN 0.358 nan 8.280 nan 0.000 0.545 180 R N 1.237 121.926 120.500 0.315 0.000 2.075 180 R HA -0.090 4.250 4.340 0.000 0.000 0.232 180 R C 1.562 177.969 176.300 0.179 0.000 1.126 180 R CA 1.621 57.889 56.100 0.280 0.000 0.963 180 R CB -0.719 29.822 30.300 0.402 0.000 0.858 180 R HN 0.157 nan 8.270 nan 0.000 0.435 181 N N 0.485 119.270 118.700 0.141 0.000 2.309 181 N HA -0.070 4.670 4.740 0.000 0.000 0.182 181 N C 1.120 176.682 175.510 0.087 0.000 1.018 181 N CA 1.373 54.474 53.050 0.086 0.000 0.876 181 N CB -0.231 38.289 38.487 0.054 0.000 0.972 181 N HN 0.391 nan 8.380 nan 0.000 0.434 182 A N -0.336 122.558 122.820 0.124 0.000 2.235 182 A HA 0.354 4.674 4.320 0.000 0.000 0.208 182 A C 1.590 179.220 177.584 0.076 0.000 1.172 182 A CA 1.149 53.245 52.037 0.099 0.000 0.786 182 A CB -0.233 18.846 19.000 0.133 0.000 0.804 182 A HN 0.350 nan 8.150 nan 0.000 0.479 183 G N -2.208 106.647 108.800 0.092 0.000 2.231 183 G HA2 0.166 4.126 3.960 0.000 0.000 0.206 183 G HA3 0.166 4.126 3.960 0.000 0.000 0.206 183 G C 0.561 175.516 174.900 0.091 0.000 0.996 183 G CA 0.101 45.247 45.100 0.077 0.000 0.645 183 G HN 1.592 nan 8.290 nan 0.000 0.498 184 A N 0.625 123.516 122.820 0.117 0.000 2.613 184 A HA 0.377 4.697 4.320 0.000 0.000 0.230 184 A C 1.056 178.708 177.584 0.112 0.000 1.051 184 A CA 1.297 53.405 52.037 0.119 0.000 0.754 184 A CB 0.166 19.269 19.000 0.171 0.000 0.979 184 A HN 0.301 nan 8.150 nan 0.000 0.510 185 D N 0.353 120.803 120.400 0.083 0.000 2.339 185 D HA 0.393 5.033 4.640 0.000 0.000 0.217 185 D C 0.381 176.722 176.300 0.068 0.000 1.050 185 D CA 1.514 55.554 54.000 0.067 0.000 0.856 185 D CB 0.201 41.020 40.800 0.032 0.000 0.922 185 D HN 0.855 nan 8.370 nan 0.000 0.518 186 A N 0.327 123.195 122.820 0.081 0.000 2.550 186 A HA 0.400 4.720 4.320 0.000 0.000 0.295 186 A C -1.875 175.735 177.584 0.044 0.000 1.001 186 A CA -0.691 51.382 52.037 0.060 0.000 0.660 186 A CB 0.719 19.722 19.000 0.006 0.000 1.308 186 A HN -0.045 nan 8.150 nan 0.000 0.426 187 I N 1.285 121.840 120.570 -0.024 0.000 2.433 187 I HA 0.457 4.627 4.170 0.000 0.000 0.292 187 I C -0.378 175.625 176.117 -0.189 0.000 1.001 187 I CA -0.453 60.787 61.300 -0.099 0.000 1.119 187 I CB 1.405 39.254 38.000 -0.252 0.000 1.289 187 I HN 0.690 nan 8.210 nan 0.000 0.438 188 L N 6.897 128.023 121.223 -0.162 0.000 2.262 188 L HA 0.439 4.779 4.340 0.000 0.000 0.288 188 L C -0.529 176.197 176.870 -0.238 0.000 1.035 188 L CA -0.593 54.125 54.840 -0.204 0.000 0.820 188 L CB 1.043 43.004 42.059 -0.163 0.000 1.204 188 L HN 0.531 nan 8.230 nan 0.000 0.424 189 M N 5.237 124.662 119.600 -0.291 0.000 2.080 189 M HA 0.355 4.835 4.480 0.000 0.000 0.350 189 M C -0.812 175.483 176.300 -0.008 0.000 1.173 189 M CA -0.062 55.075 55.300 -0.272 0.000 1.052 189 M CB 0.365 32.666 32.600 -0.498 0.000 1.577 189 M HN 0.470 nan 8.290 nan 0.000 0.455 190 H N 1.924 120.974 119.070 -0.034 0.000 2.615 190 H HA 0.884 5.440 4.556 0.000 0.000 0.346 190 H C -1.250 174.159 175.328 0.135 0.000 1.200 190 H CA -0.955 55.115 56.048 0.036 0.000 1.264 190 H CB 1.622 31.392 29.762 0.014 0.000 1.699 190 H HN 0.694 nan 8.280 nan 0.000 0.567 191 S N 0.142 115.871 115.700 0.048 0.000 2.578 191 S HA 0.289 4.759 4.470 0.000 0.000 0.272 191 S C -0.659 173.854 174.600 -0.146 0.000 1.145 191 S CA -0.502 57.663 58.200 -0.058 0.000 0.835 191 S CB 0.579 63.716 63.200 -0.104 0.000 1.104 191 S HN 0.774 nan 8.310 nan 0.000 0.458 192 K N 1.373 121.713 120.400 -0.100 0.000 2.374 192 K HA 0.366 4.686 4.320 0.000 0.000 0.202 192 K C 0.056 176.683 176.600 0.045 0.000 1.040 192 K CA -0.551 55.715 56.287 -0.036 0.000 1.085 192 K CB 0.084 32.542 32.500 -0.069 0.000 0.873 192 K HN 0.310 nan 8.250 nan 0.000 0.539 193 K N 1.244 121.644 120.400 -0.000 0.000 2.518 193 K HA 0.027 4.347 4.320 0.000 0.000 0.276 193 K C 0.900 177.548 176.600 0.080 0.000 0.974 193 K CA 0.262 56.542 56.287 -0.012 0.000 0.986 193 K CB 0.672 33.104 32.500 -0.113 0.000 0.901 193 K HN 0.237 nan 8.250 nan 0.000 0.497 194 A N 2.791 125.651 122.820 0.067 0.000 2.209 194 A HA -0.073 4.247 4.320 0.000 0.000 0.212 194 A C 0.309 177.958 177.584 0.108 0.000 1.158 194 A CA 0.936 53.038 52.037 0.110 0.000 0.742 194 A CB -0.394 18.641 19.000 0.059 0.000 0.790 194 A HN 0.831 nan 8.150 nan 0.000 0.472 195 D N -1.853 118.562 120.400 0.025 0.000 2.477 195 D HA 0.302 4.942 4.640 0.000 0.000 0.234 195 D C -2.894 173.270 176.300 -0.227 0.000 1.048 195 D CA -1.637 52.350 54.000 -0.021 0.000 0.959 195 D CB 1.483 42.259 40.800 -0.040 0.000 1.408 195 D HN -0.051 nan 8.370 nan 0.000 0.496 196 P HA -0.034 nan 4.420 nan 0.000 0.255 196 P C 1.237 178.366 177.300 -0.286 0.000 1.357 196 P CA 0.155 63.003 63.100 -0.420 0.000 0.839 196 P CB 0.059 31.723 31.700 -0.060 0.000 1.356 197 S N 0.756 116.322 115.700 -0.223 0.000 2.380 197 S HA -0.269 4.202 4.470 0.000 0.000 0.229 197 S C 1.603 176.047 174.600 -0.259 0.000 1.050 197 S CA 1.799 59.891 58.200 -0.180 0.000 1.100 197 S CB -1.424 61.685 63.200 -0.152 0.000 0.984 197 S HN 0.100 nan 8.310 nan 0.000 0.434 198 D N 1.797 121.929 120.400 -0.446 0.000 2.123 198 D HA -0.052 4.588 4.640 0.000 0.000 0.196 198 D C 2.120 178.152 176.300 -0.446 0.000 0.992 198 D CA 1.252 54.783 54.000 -0.783 0.000 0.833 198 D CB -0.359 39.644 40.800 -1.328 0.000 0.954 198 D HN 0.376 nan 8.370 nan 0.000 0.455 199 I N 1.510 121.908 120.570 -0.287 0.000 2.179 199 I HA -0.191 3.979 4.170 0.000 0.000 0.242 199 I C 2.202 178.339 176.117 0.032 0.000 1.088 199 I CA 1.047 62.321 61.300 -0.045 0.000 1.357 199 I CB -1.255 36.710 38.000 -0.057 0.000 1.051 199 I HN 0.118 nan 8.210 nan 0.000 0.409 200 E N 1.325 121.504 120.200 -0.036 0.000 2.130 200 E HA -0.214 4.136 4.350 0.000 0.000 0.196 200 E C 2.309 178.932 176.600 0.038 0.000 0.998 200 E CA 1.550 57.954 56.400 0.008 0.000 0.806 200 E CB -0.189 29.522 29.700 0.019 0.000 0.738 200 E HN 0.535 nan 8.360 nan 0.000 0.459 201 A N 1.162 124.001 122.820 0.032 0.000 1.873 201 A HA -0.150 4.170 4.320 0.000 0.000 0.215 201 A C 1.982 179.679 177.584 0.189 0.000 1.186 201 A CA 1.032 53.123 52.037 0.091 0.000 0.616 201 A CB -0.635 18.407 19.000 0.071 0.000 0.823 201 A HN 0.317 nan 8.150 nan 0.000 0.442 202 F N 0.378 120.420 119.950 0.153 0.000 2.084 202 F HA -0.169 4.358 4.527 0.000 0.000 0.296 202 F C 2.219 178.111 175.800 0.154 0.000 1.111 202 F CA 1.961 60.081 58.000 0.201 0.000 1.224 202 F CB -0.314 38.824 39.000 0.230 0.000 0.991 202 F HN 0.079 nan 8.300 nan 0.000 0.471 203 M N 0.723 120.283 119.600 -0.067 0.000 2.106 203 M HA -0.249 4.231 4.480 0.000 0.000 0.259 203 M C 2.250 178.508 176.300 -0.070 0.000 1.068 203 M CA 1.744 56.971 55.300 -0.121 0.000 1.100 203 M CB -1.498 31.124 32.600 0.037 0.000 1.351 203 M HN 0.255 nan 8.290 nan 0.000 0.404 204 K N 0.039 120.427 120.400 -0.021 0.000 2.026 204 K HA -0.095 4.225 4.320 0.000 0.000 0.208 204 K C 1.881 178.467 176.600 -0.023 0.000 1.048 204 K CA 1.663 57.949 56.287 -0.002 0.000 0.929 204 K CB -0.052 32.461 32.500 0.022 0.000 0.713 204 K HN 0.276 nan 8.250 nan 0.000 0.439 205 A N 0.502 123.300 122.820 -0.037 0.000 2.119 205 A HA -0.126 4.195 4.320 0.000 0.000 0.216 205 A C 1.833 179.380 177.584 -0.061 0.000 1.152 205 A CA 0.499 52.518 52.037 -0.031 0.000 0.708 205 A CB -0.809 18.207 19.000 0.026 0.000 0.805 205 A HN 0.727 nan 8.150 nan 0.000 0.460 206 W N 0.907 121.929 121.300 -0.462 0.000 2.402 206 W HA -0.119 4.541 4.660 0.000 0.000 0.286 206 W C -0.344 176.035 176.519 -0.233 0.000 1.221 206 W CA 1.180 58.229 57.345 -0.493 0.000 1.257 206 W CB -0.133 28.801 29.460 -0.876 0.000 1.120 206 W HN 0.476 nan 8.180 nan 0.000 0.551 207 N N 2.175 120.797 118.700 -0.130 0.000 2.714 207 N HA -0.296 4.445 4.740 0.000 0.000 0.253 207 N C -0.065 175.260 175.510 -0.308 0.000 1.024 207 N CA 1.398 54.337 53.050 -0.184 0.000 0.726 207 N CB -2.144 36.229 38.487 -0.190 0.000 0.908 207 N HN 0.312 nan 8.380 nan 0.000 0.542 208 N N 0.259 118.853 118.700 -0.177 0.000 2.702 208 N HA -0.238 4.502 4.740 0.000 0.000 0.261 208 N C 0.735 176.027 175.510 -0.364 0.000 0.965 208 N CA 1.173 54.162 53.050 -0.102 0.000 0.795 208 N CB -0.315 38.173 38.487 0.001 0.000 0.909 208 N HN 0.635 nan 8.380 nan 0.000 0.546 209 Q N -1.058 118.075 119.800 -1.112 0.000 2.369 209 Q HA 0.106 4.446 4.340 0.000 0.000 0.206 209 Q C 1.176 177.043 176.000 -0.221 0.000 0.963 209 Q CA 1.049 56.314 55.803 -0.895 0.000 0.894 209 Q CB 0.387 28.154 28.738 -1.618 0.000 0.965 209 Q HN 0.600 nan 8.270 nan 0.000 0.475 210 G N 0.462 109.482 108.800 0.366 0.000 2.489 210 G HA2 0.303 4.264 3.960 0.000 0.000 0.291 210 G HA3 0.303 4.264 3.960 0.000 0.000 0.291 210 G C -3.200 172.023 174.900 0.539 0.000 1.487 210 G CA -1.178 44.231 45.100 0.515 0.000 0.795 210 G HN -0.279 nan 8.290 nan 0.000 0.513 211 P HA 0.347 nan 4.420 nan 0.000 0.265 211 P C -0.343 177.007 177.300 0.082 0.000 1.193 211 P CA -0.155 63.032 63.100 0.145 0.000 0.765 211 P CB 1.151 32.895 31.700 0.074 0.000 0.823 212 V N 4.242 124.160 119.914 0.007 0.000 2.680 212 V HA 0.398 4.518 4.120 0.000 0.000 0.309 212 V C 0.131 176.144 176.094 -0.134 0.000 1.052 212 V CA -0.636 61.607 62.300 -0.096 0.000 0.908 212 V CB 2.321 34.089 31.823 -0.092 0.000 1.001 212 V HN 0.209 nan 8.190 nan 0.000 0.431 213 V N 5.417 125.219 119.914 -0.187 0.000 2.715 213 V HA 0.662 4.782 4.120 0.000 0.000 0.310 213 V C -0.277 175.640 176.094 -0.296 0.000 1.054 213 V CA -0.561 61.587 62.300 -0.252 0.000 0.928 213 V CB 1.851 33.520 31.823 -0.255 0.000 1.007 213 V HN 0.856 nan 8.190 nan 0.000 0.437 214 I N 0.889 121.234 120.570 -0.375 0.000 2.969 214 I HA 0.809 4.979 4.170 0.000 0.000 0.307 214 I C -1.349 174.474 176.117 -0.490 0.000 1.149 214 I CA -0.979 60.103 61.300 -0.363 0.000 1.008 214 I CB 2.623 40.435 38.000 -0.314 0.000 1.232 214 I HN 0.258 nan 8.210 nan 0.000 0.435 215 V N 5.011 124.672 119.914 -0.422 0.000 2.289 215 V HA 0.346 4.466 4.120 0.000 0.000 0.272 215 V C -1.708 174.205 176.094 -0.302 0.000 1.026 215 V CA -0.948 61.076 62.300 -0.460 0.000 0.807 215 V CB 1.161 32.591 31.823 -0.655 0.000 1.044 215 V HN 0.713 nan 8.190 nan 0.000 0.443 216 P HA -0.015 nan 4.420 nan 0.000 0.259 216 P C 1.232 178.290 177.300 -0.404 0.000 1.307 216 P CA 0.352 62.957 63.100 -0.826 0.000 0.768 216 P CB 0.099 31.523 31.700 -0.460 0.000 1.199 217 T N 0.397 114.892 114.554 -0.097 0.000 2.624 217 T HA -0.161 4.189 4.350 0.000 0.000 0.268 217 T C 1.777 176.576 174.700 0.165 0.000 1.041 217 T CA 1.384 63.547 62.100 0.106 0.000 1.159 217 T CB -0.232 68.702 68.868 0.110 0.000 0.863 217 T HN 0.216 nan 8.240 nan 0.000 0.434 218 K N 0.893 121.377 120.400 0.140 0.000 2.305 218 K HA 0.028 4.348 4.320 0.000 0.000 0.199 218 K C 0.715 177.500 176.600 0.308 0.000 1.047 218 K CA 0.593 57.026 56.287 0.243 0.000 0.976 218 K CB 0.092 32.724 32.500 0.220 0.000 0.765 218 K HN 0.714 nan 8.250 nan 0.000 0.474 219 Y N -1.369 119.050 120.300 0.199 0.000 2.685 219 Y HA 0.175 4.725 4.550 0.000 0.000 0.339 219 Y C 0.935 176.935 175.900 0.167 0.000 0.961 219 Y CA -1.712 56.458 58.100 0.116 0.000 1.330 219 Y CB -1.299 37.232 38.460 0.118 0.000 1.269 219 Y HN -0.007 nan 8.280 nan 0.000 0.566 220 Y N -0.272 120.074 120.300 0.078 0.000 2.403 220 Y HA -0.018 4.532 4.550 0.000 0.000 0.291 220 Y C 1.567 177.547 175.900 0.132 0.000 1.143 220 Y CA 0.821 58.979 58.100 0.097 0.000 1.257 220 Y CB -0.198 38.303 38.460 0.067 0.000 0.984 220 Y HN 0.086 nan 8.280 nan 0.000 0.550 221 K N 0.602 120.745 120.400 -0.429 0.000 2.362 221 K HA -0.008 4.312 4.320 0.000 0.000 0.200 221 K C 0.312 176.896 176.600 -0.027 0.000 1.046 221 K CA 0.892 57.019 56.287 -0.268 0.000 0.952 221 K CB -0.358 31.916 32.500 -0.377 0.000 0.753 221 K HN 0.309 nan 8.250 nan 0.000 0.466 222 T N 3.734 118.340 114.554 0.086 0.000 2.908 222 T HA 0.057 4.407 4.350 0.000 0.000 0.301 222 T C -2.412 172.288 174.700 -0.000 0.000 1.019 222 T CA -1.044 61.114 62.100 0.097 0.000 1.152 222 T CB 0.548 69.575 68.868 0.265 0.000 0.966 222 T HN -0.029 nan 8.240 nan 0.000 0.540 223 P HA 0.113 nan 4.420 nan 0.000 0.262 223 P C 1.033 178.217 177.300 -0.193 0.000 1.199 223 P CA 0.022 63.081 63.100 -0.067 0.000 0.763 223 P CB 0.336 32.000 31.700 -0.060 0.000 0.790 224 T N 1.352 115.897 114.554 -0.015 0.000 2.653 224 T HA -0.207 4.143 4.350 0.000 0.000 0.268 224 T C 1.337 176.066 174.700 0.047 0.000 1.035 224 T CA 1.511 63.683 62.100 0.120 0.000 1.154 224 T CB -0.667 68.432 68.868 0.385 0.000 0.862 224 T HN 0.499 nan 8.240 nan 0.000 0.441 225 D N -0.082 120.363 120.400 0.075 0.000 2.271 225 D HA -0.144 4.496 4.640 0.000 0.000 0.207 225 D C 1.717 178.058 176.300 0.068 0.000 0.983 225 D CA 0.943 54.996 54.000 0.090 0.000 0.878 225 D CB -0.280 40.562 40.800 0.069 0.000 0.920 225 D HN 0.623 nan 8.370 nan 0.000 0.479 226 H N -0.995 117.960 119.070 -0.191 0.000 2.423 226 H HA -0.125 4.431 4.556 0.000 0.000 0.297 226 H C 1.767 177.015 175.328 -0.133 0.000 1.075 226 H CA 0.629 56.552 56.048 -0.208 0.000 1.342 226 H CB 0.118 29.692 29.762 -0.313 0.000 1.395 226 H HN 0.056 nan 8.280 nan 0.000 0.530 227 F N 0.774 120.747 119.950 0.039 0.000 2.186 227 F HA -0.051 4.476 4.527 0.000 0.000 0.299 227 F C 2.731 178.525 175.800 -0.010 0.000 1.090 227 F CA 0.779 58.757 58.000 -0.037 0.000 1.307 227 F CB -0.602 38.409 39.000 0.018 0.000 1.019 227 F HN 0.034 nan 8.300 nan 0.000 0.489 228 R N 0.277 120.889 120.500 0.188 0.000 2.075 228 R HA -0.137 4.203 4.340 0.000 0.000 0.232 228 R C 1.887 178.245 176.300 0.097 0.000 1.126 228 R CA 1.476 57.650 56.100 0.123 0.000 0.963 228 R CB -0.473 29.898 30.300 0.118 0.000 0.858 228 R HN 0.170 nan 8.270 nan 0.000 0.435 229 D N 0.483 120.947 120.400 0.107 0.000 2.133 229 D HA -0.212 4.428 4.640 0.000 0.000 0.195 229 D C 1.797 178.151 176.300 0.090 0.000 0.997 229 D CA 1.536 55.604 54.000 0.112 0.000 0.840 229 D CB -0.095 40.821 40.800 0.194 0.000 0.947 229 D HN 0.262 nan 8.370 nan 0.000 0.452 230 M N -1.028 118.608 119.600 0.061 0.000 2.394 230 M HA 0.062 4.542 4.480 0.000 0.000 0.264 230 M C 1.079 177.417 176.300 0.063 0.000 1.073 230 M CA 1.016 56.343 55.300 0.044 0.000 1.111 230 M CB 0.301 32.897 32.600 -0.008 0.000 1.401 230 M HN 0.123 nan 8.290 nan 0.000 0.448 231 G N 1.264 110.106 108.800 0.070 0.000 2.203 231 G HA2 -0.158 3.802 3.960 0.000 0.000 0.231 231 G HA3 -0.158 3.802 3.960 0.000 0.000 0.231 231 G C -0.209 174.727 174.900 0.060 0.000 1.058 231 G CA -0.452 44.688 45.100 0.066 0.000 0.781 231 G HN 0.270 nan 8.290 nan 0.000 0.496 232 V N 0.461 120.404 119.914 0.049 0.000 2.649 232 V HA 0.526 4.646 4.120 0.000 0.000 0.292 232 V C 1.623 177.686 176.094 -0.053 0.000 1.055 232 V CA 0.897 63.195 62.300 -0.004 0.000 1.023 232 V CB 1.601 33.404 31.823 -0.033 0.000 0.992 232 V HN 0.493 nan 8.190 nan 0.000 0.480 233 S N 3.728 119.380 115.700 -0.079 0.000 2.458 233 S HA 0.261 4.731 4.470 0.000 0.000 0.223 233 S C 0.388 174.868 174.600 -0.200 0.000 1.019 233 S CA 0.370 58.507 58.200 -0.104 0.000 0.937 233 S CB -0.050 63.116 63.200 -0.058 0.000 0.788 233 S HN 0.690 nan 8.310 nan 0.000 0.511 234 M N 1.111 120.556 119.600 -0.257 0.000 2.365 234 M HA 0.426 4.907 4.480 0.000 0.000 0.288 234 M C -2.329 173.703 176.300 -0.445 0.000 1.152 234 M CA -0.459 54.624 55.300 -0.362 0.000 0.948 234 M CB 1.949 34.386 32.600 -0.272 0.000 1.729 234 M HN -0.133 nan 8.290 nan 0.000 0.487 235 V N 4.991 124.565 119.914 -0.568 0.000 2.581 235 V HA 0.594 4.714 4.120 0.000 0.000 0.303 235 V C -0.561 175.081 176.094 -0.753 0.000 1.041 235 V CA -0.552 61.339 62.300 -0.683 0.000 0.907 235 V CB 2.139 33.543 31.823 -0.699 0.000 0.994 235 V HN 0.758 nan 8.190 nan 0.000 0.442 236 I N 3.293 123.376 120.570 -0.813 0.000 2.382 236 I HA 0.323 4.493 4.170 0.000 0.000 0.286 236 I C -0.911 174.870 176.117 -0.561 0.000 1.002 236 I CA -0.222 60.625 61.300 -0.756 0.000 1.135 236 I CB 1.469 38.868 38.000 -1.002 0.000 1.288 236 I HN 0.662 nan 8.210 nan 0.000 0.448 237 W N 6.046 127.253 121.300 -0.154 0.000 2.365 237 W HA 0.384 5.044 4.660 0.000 0.000 0.371 237 W C 1.214 177.761 176.519 0.047 0.000 1.006 237 W CA -0.729 56.602 57.345 -0.023 0.000 1.528 237 W CB 0.834 30.258 29.460 -0.060 0.000 1.497 237 W HN 0.631 nan 8.180 nan 0.000 0.367 238 A N 2.949 125.893 122.820 0.206 0.000 2.015 238 A HA -0.215 4.105 4.320 0.000 0.000 0.219 238 A C 1.290 179.006 177.584 0.221 0.000 1.163 238 A CA 1.872 54.007 52.037 0.163 0.000 0.646 238 A CB -0.264 18.748 19.000 0.020 0.000 0.806 238 A HN 0.720 nan 8.150 nan 0.000 0.448 239 N N -3.282 115.412 118.700 -0.010 0.000 2.194 239 N HA 0.067 4.807 4.740 0.000 0.000 0.233 239 N C 0.035 175.378 175.510 -0.278 0.000 1.392 239 N CA 0.028 53.007 53.050 -0.118 0.000 0.790 239 N CB -1.122 37.267 38.487 -0.163 0.000 1.291 239 N HN 0.353 nan 8.380 nan 0.000 0.518 240 H N -0.541 118.560 119.070 0.053 0.000 2.529 240 H HA 0.271 4.827 4.556 0.000 0.000 0.277 240 H C 1.197 176.536 175.328 0.019 0.000 0.999 240 H CA 0.662 56.712 56.048 0.004 0.000 1.256 240 H CB 0.185 29.924 29.762 -0.039 0.000 1.402 240 H HN 0.244 nan 8.280 nan 0.000 0.566 241 N N 0.217 119.005 118.700 0.146 0.000 2.300 241 N HA -0.075 4.665 4.740 0.000 0.000 0.179 241 N C 1.838 177.426 175.510 0.130 0.000 1.016 241 N CA 0.374 53.526 53.050 0.170 0.000 0.876 241 N CB -0.094 38.535 38.487 0.236 0.000 0.979 241 N HN 0.254 nan 8.380 nan 0.000 0.432 242 L N 1.724 122.940 121.223 -0.012 0.000 2.017 242 L HA -0.073 4.267 4.340 0.000 0.000 0.208 242 L C 2.151 178.929 176.870 -0.152 0.000 1.073 242 L CA 1.596 56.262 54.840 -0.290 0.000 0.745 242 L CB -0.250 41.598 42.059 -0.352 0.000 0.894 242 L HN -0.026 nan 8.230 nan 0.000 0.432 243 R N -0.569 119.866 120.500 -0.107 0.000 2.096 243 R HA -0.073 4.267 4.340 0.000 0.000 0.235 243 R C 2.274 178.549 176.300 -0.042 0.000 1.127 243 R CA 1.236 57.286 56.100 -0.083 0.000 0.968 243 R CB -0.660 29.579 30.300 -0.101 0.000 0.861 243 R HN 0.531 nan 8.270 nan 0.000 0.440 244 A N 0.176 122.990 122.820 -0.010 0.000 1.898 244 A HA -0.151 4.169 4.320 0.000 0.000 0.216 244 A C 2.179 179.765 177.584 0.004 0.000 1.181 244 A CA 1.629 53.669 52.037 0.006 0.000 0.620 244 A CB -0.610 18.407 19.000 0.029 0.000 0.819 244 A HN 0.273 nan 8.150 nan 0.000 0.442 245 S N -0.666 115.040 115.700 0.010 0.000 2.383 245 S HA -0.136 4.334 4.470 0.000 0.000 0.229 245 S C 1.904 176.497 174.600 -0.012 0.000 1.030 245 S CA 1.607 59.816 58.200 0.015 0.000 1.002 245 S CB -0.435 62.789 63.200 0.041 0.000 0.829 245 S HN 0.308 nan 8.310 nan 0.000 0.467 246 V N 1.058 120.952 119.914 -0.034 0.000 2.270 246 V HA -0.123 3.997 4.120 0.000 0.000 0.245 246 V C 2.540 178.618 176.094 -0.026 0.000 1.043 246 V CA 2.069 64.347 62.300 -0.038 0.000 1.014 246 V CB -1.067 30.725 31.823 -0.051 0.000 0.645 246 V HN 0.465 nan 8.190 nan 0.000 0.447 247 S N 0.586 116.272 115.700 -0.023 0.000 2.369 247 S HA -0.308 4.162 4.470 0.000 0.000 0.225 247 S C 2.240 176.833 174.600 -0.012 0.000 1.043 247 S CA 1.811 60.001 58.200 -0.018 0.000 1.074 247 S CB -0.767 62.424 63.200 -0.015 0.000 0.962 247 S HN 0.676 nan 8.310 nan 0.000 0.433 248 A N 1.156 123.972 122.820 -0.008 0.000 1.917 248 A HA -0.118 4.202 4.320 0.000 0.000 0.219 248 A C 2.124 179.705 177.584 -0.005 0.000 1.182 248 A CA 1.606 53.641 52.037 -0.004 0.000 0.633 248 A CB -0.760 18.241 19.000 0.001 0.000 0.819 248 A HN 0.529 nan 8.150 nan 0.000 0.448 249 I N -1.082 119.483 120.570 -0.008 0.000 2.406 249 I HA -0.229 3.941 4.170 0.000 0.000 0.249 249 I C 2.747 178.856 176.117 -0.014 0.000 1.122 249 I CA 1.104 62.398 61.300 -0.010 0.000 1.431 249 I CB -0.478 37.514 38.000 -0.012 0.000 1.087 249 I HN 0.433 nan 8.210 nan 0.000 0.424 250 Q N 0.506 120.295 119.800 -0.019 0.000 2.079 250 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 250 Q C 2.232 178.222 176.000 -0.015 0.000 0.974 250 Q CA 1.394 57.183 55.803 -0.024 0.000 0.840 250 Q CB -0.124 28.598 28.738 -0.027 0.000 0.898 250 Q HN 0.569 nan 8.270 nan 0.000 0.430 251 Q N -0.277 119.518 119.800 -0.009 0.000 2.046 251 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 251 Q C 2.141 178.145 176.000 0.006 0.000 0.975 251 Q CA 1.659 57.461 55.803 -0.002 0.000 0.836 251 Q CB -0.000 28.736 28.738 -0.002 0.000 0.896 251 Q HN 0.314 nan 8.270 nan 0.000 0.428 252 T N 0.300 114.856 114.554 0.004 0.000 2.746 252 T HA -0.132 4.218 4.350 0.000 0.000 0.267 252 T C 1.928 176.640 174.700 0.019 0.000 1.039 252 T CA 1.693 63.799 62.100 0.009 0.000 1.142 252 T CB -0.363 68.507 68.868 0.004 0.000 0.866 252 T HN 0.311 nan 8.240 nan 0.000 0.444 253 T N 1.553 116.115 114.554 0.013 0.000 2.746 253 T HA -0.068 4.282 4.350 0.000 0.000 0.267 253 T C 1.972 176.701 174.700 0.048 0.000 1.039 253 T CA 1.104 63.217 62.100 0.022 0.000 1.142 253 T CB -0.133 68.731 68.868 -0.007 0.000 0.866 253 T HN 0.360 nan 8.240 nan 0.000 0.444 254 K N 0.617 121.034 120.400 0.027 0.000 2.026 254 K HA -0.188 4.132 4.320 0.000 0.000 0.208 254 K C 2.497 179.163 176.600 0.110 0.000 1.048 254 K CA 1.547 57.865 56.287 0.052 0.000 0.929 254 K CB -0.132 32.379 32.500 0.018 0.000 0.713 254 K HN 0.162 nan 8.250 nan 0.000 0.439 255 Q N 1.068 120.908 119.800 0.066 0.000 2.061 255 Q HA -0.120 4.220 4.340 0.000 0.000 0.204 255 Q C 1.882 177.919 176.000 0.062 0.000 0.984 255 Q CA 1.889 57.725 55.803 0.056 0.000 0.846 255 Q CB -0.144 28.613 28.738 0.030 0.000 0.902 255 Q HN 0.433 nan 8.270 nan 0.000 0.421 256 I N -0.492 120.118 120.570 0.067 0.000 2.394 256 I HA -0.239 3.931 4.170 0.000 0.000 0.251 256 I C 1.903 178.068 176.117 0.079 0.000 1.136 256 I CA 1.007 62.341 61.300 0.056 0.000 1.425 256 I CB -0.340 37.690 38.000 0.049 0.000 1.079 256 I HN 0.308 nan 8.210 nan 0.000 0.425 257 Y N 2.180 122.475 120.300 -0.007 0.000 2.089 257 Y HA -0.319 4.231 4.550 0.000 0.000 0.282 257 Y C 2.237 178.134 175.900 -0.005 0.000 1.139 257 Y CA 1.916 60.013 58.100 -0.006 0.000 1.123 257 Y CB -0.360 38.096 38.460 -0.006 0.000 0.980 257 Y HN 0.154 nan 8.280 nan 0.000 0.493 258 D N 0.166 120.621 120.400 0.091 0.000 2.116 258 D HA -0.191 4.449 4.640 0.000 0.000 0.193 258 D C 1.624 177.882 176.300 -0.070 0.000 0.998 258 D CA 1.919 55.915 54.000 -0.007 0.000 0.836 258 D CB -0.392 40.453 40.800 0.076 0.000 0.951 258 D HN 0.502 nan 8.370 nan 0.000 0.449 259 D N 0.076 120.455 120.400 -0.034 0.000 2.323 259 D HA -0.042 4.598 4.640 0.000 0.000 0.209 259 D C 0.509 176.776 176.300 -0.055 0.000 0.973 259 D CA 0.157 54.134 54.000 -0.038 0.000 0.874 259 D CB 0.048 40.839 40.800 -0.015 0.000 0.930 259 D HN 0.294 nan 8.370 nan 0.000 0.521 260 Q N -0.091 119.665 119.800 -0.073 0.000 2.457 260 Q HA -0.184 4.156 4.340 0.000 0.000 0.283 260 Q C -0.280 175.697 176.000 -0.039 0.000 1.234 260 Q CA 0.709 56.469 55.803 -0.071 0.000 0.877 260 Q CB -1.738 26.943 28.738 -0.095 0.000 1.250 260 Q HN 0.193 nan 8.270 nan 0.000 0.481 261 S N -1.096 114.589 115.700 -0.024 0.000 2.579 261 S HA 0.627 5.097 4.470 0.000 0.000 0.272 261 S C 0.101 174.697 174.600 -0.007 0.000 1.141 261 S CA -0.869 57.322 58.200 -0.015 0.000 0.843 261 S CB 1.516 64.707 63.200 -0.015 0.000 1.122 261 S HN 0.269 nan 8.310 nan 0.000 0.468 262 L N 2.859 124.079 121.223 -0.006 0.000 2.585 262 L HA 0.185 4.525 4.340 0.000 0.000 0.226 262 L C 1.929 178.797 176.870 -0.003 0.000 1.113 262 L CA 0.142 54.980 54.840 -0.003 0.000 0.876 262 L CB -0.145 41.911 42.059 -0.005 0.000 1.072 262 L HN 0.588 nan 8.230 nan 0.000 0.468 263 V N 0.611 120.522 119.914 -0.004 0.000 2.313 263 V HA -0.337 3.783 4.120 0.000 0.000 0.253 263 V C 1.673 177.765 176.094 -0.003 0.000 1.070 263 V CA 1.931 64.228 62.300 -0.004 0.000 1.057 263 V CB -0.527 31.293 31.823 -0.005 0.000 0.653 263 V HN 0.590 nan 8.190 nan 0.000 0.450 264 N N -0.375 118.325 118.700 -0.001 0.000 2.322 264 N HA 0.044 4.784 4.740 0.000 0.000 0.194 264 N C 1.100 176.611 175.510 0.001 0.000 1.126 264 N CA 1.056 54.106 53.050 0.001 0.000 0.845 264 N CB 0.938 39.426 38.487 0.003 0.000 0.976 264 N HN 0.635 nan 8.380 nan 0.000 0.475 265 V N -3.371 116.543 119.914 -0.000 0.000 3.371 265 V HA 0.234 4.354 4.120 0.000 0.000 0.246 265 V C 1.950 178.041 176.094 -0.005 0.000 1.303 265 V CA 0.132 62.431 62.300 -0.001 0.000 1.156 265 V CB -0.058 31.765 31.823 0.000 0.000 0.929 265 V HN -0.187 nan 8.190 nan 0.000 0.459 266 E N 2.142 122.338 120.200 -0.006 0.000 2.136 266 E HA -0.294 4.056 4.350 0.000 0.000 0.202 266 E C 1.507 178.102 176.600 -0.008 0.000 1.019 266 E CA 2.505 58.900 56.400 -0.009 0.000 0.819 266 E CB -0.386 29.310 29.700 -0.007 0.000 0.739 266 E HN 0.726 nan 8.360 nan 0.000 0.458 267 D N -1.420 118.976 120.400 -0.006 0.000 2.350 267 D HA 0.047 4.687 4.640 0.000 0.000 0.213 267 D C 1.080 177.377 176.300 -0.005 0.000 1.031 267 D CA 0.420 54.417 54.000 -0.005 0.000 0.861 267 D CB 0.196 40.994 40.800 -0.003 0.000 0.926 267 D HN 0.182 nan 8.370 nan 0.000 0.520 268 K N 0.059 120.456 120.400 -0.005 0.000 2.352 268 K HA 0.201 4.521 4.320 0.000 0.000 0.194 268 K C 0.999 177.595 176.600 -0.006 0.000 1.038 268 K CA 0.188 56.472 56.287 -0.005 0.000 1.023 268 K CB 1.075 33.573 32.500 -0.003 0.000 0.840 268 K HN 0.235 nan 8.250 nan 0.000 0.519 269 I N -2.258 118.307 120.570 -0.009 0.000 2.863 269 I HA 0.338 4.508 4.170 0.000 0.000 0.311 269 I C 0.297 176.404 176.117 -0.016 0.000 1.026 269 I CA -1.197 60.096 61.300 -0.012 0.000 1.077 269 I CB 1.348 39.339 38.000 -0.015 0.000 1.262 269 I HN -0.381 nan 8.210 nan 0.000 0.461 270 V N 2.914 122.817 119.914 -0.019 0.000 3.139 270 V HA 0.051 4.171 4.120 0.000 0.000 0.307 270 V C 0.961 177.033 176.094 -0.038 0.000 1.095 270 V CA 0.250 62.536 62.300 -0.023 0.000 1.160 270 V CB 1.281 33.090 31.823 -0.023 0.000 1.003 270 V HN 0.989 nan 8.190 nan 0.000 0.489 271 S N 2.719 118.396 115.700 -0.038 0.000 2.632 271 S HA 0.232 4.702 4.470 0.000 0.000 0.267 271 S C 0.898 175.438 174.600 -0.101 0.000 1.276 271 S CA -0.421 57.748 58.200 -0.051 0.000 0.998 271 S CB 1.517 64.701 63.200 -0.027 0.000 0.953 271 S HN 0.382 nan 8.310 nan 0.000 0.547 272 V N 2.497 122.326 119.914 -0.141 0.000 2.490 272 V HA -0.142 3.978 4.120 0.000 0.000 0.250 272 V C 2.564 178.431 176.094 -0.377 0.000 1.061 272 V CA 1.970 64.087 62.300 -0.306 0.000 1.064 272 V CB -0.893 30.763 31.823 -0.278 0.000 0.670 272 V HN 0.884 nan 8.190 nan 0.000 0.461 273 K N -0.286 120.053 120.400 -0.102 0.000 2.217 273 K HA -0.185 4.135 4.320 0.000 0.000 0.202 273 K C 2.148 178.779 176.600 0.051 0.000 1.051 273 K CA 1.175 57.505 56.287 0.073 0.000 0.952 273 K CB -0.042 32.525 32.500 0.111 0.000 0.736 273 K HN 0.376 nan 8.250 nan 0.000 0.453 274 E N 1.241 121.431 120.200 -0.016 0.000 2.152 274 E HA -0.124 4.226 4.350 0.000 0.000 0.192 274 E C 1.657 178.251 176.600 -0.010 0.000 0.983 274 E CA 0.874 57.274 56.400 0.000 0.000 0.818 274 E CB 0.050 29.743 29.700 -0.012 0.000 0.758 274 E HN 0.056 nan 8.360 nan 0.000 0.467 275 I N 0.350 120.866 120.570 -0.090 0.000 2.163 275 I HA -0.197 3.973 4.170 0.000 0.000 0.240 275 I C 1.911 178.038 176.117 0.018 0.000 1.081 275 I CA 1.057 62.299 61.300 -0.098 0.000 1.353 275 I CB -1.400 36.458 38.000 -0.238 0.000 1.054 275 I HN 0.106 nan 8.210 nan 0.000 0.407 276 F N 1.215 121.172 119.950 0.011 0.000 2.154 276 F HA -0.214 4.313 4.527 0.000 0.000 0.301 276 F C 2.759 178.568 175.800 0.015 0.000 1.087 276 F CA 1.435 59.443 58.000 0.013 0.000 1.274 276 F CB -1.070 37.937 39.000 0.012 0.000 1.009 276 F HN 0.130 nan 8.300 nan 0.000 0.485 277 R N 0.438 121.062 120.500 0.206 0.000 2.115 277 R HA -0.099 4.241 4.340 0.000 0.000 0.230 277 R C 2.039 178.393 176.300 0.091 0.000 1.111 277 R CA 0.945 57.118 56.100 0.122 0.000 0.976 277 R CB -0.353 30.000 30.300 0.089 0.000 0.870 277 R HN 0.308 nan 8.270 nan 0.000 0.445 278 L N 0.417 121.687 121.223 0.079 0.000 2.376 278 L HA -0.075 4.265 4.340 0.000 0.000 0.219 278 L C 1.862 178.773 176.870 0.069 0.000 1.133 278 L CA 0.969 55.844 54.840 0.059 0.000 0.816 278 L CB -0.021 42.061 42.059 0.038 0.000 0.933 278 L HN 0.227 nan 8.230 nan 0.000 0.449 279 Q N -0.338 119.519 119.800 0.095 0.000 2.392 279 Q HA 0.126 4.466 4.340 0.000 0.000 0.203 279 Q C -0.076 175.977 176.000 0.088 0.000 0.917 279 Q CA -0.212 55.649 55.803 0.098 0.000 0.939 279 Q CB 0.489 29.307 28.738 0.132 0.000 1.063 279 Q HN 0.184 nan 8.270 nan 0.000 0.516 280 R N 0.990 121.540 120.500 0.084 0.000 3.332 280 R HA -0.196 4.144 4.340 0.000 0.000 0.263 280 R C -0.152 176.180 176.300 0.054 0.000 1.053 280 R CA 0.845 56.984 56.100 0.065 0.000 0.705 280 R CB -1.909 28.425 30.300 0.055 0.000 1.166 280 R HN 0.422 nan 8.270 nan 0.000 0.427 281 D N 0.385 120.820 120.400 0.059 0.000 2.264 281 D HA -0.130 4.510 4.640 0.000 0.000 0.208 281 D C 1.408 177.696 176.300 -0.019 0.000 0.966 281 D CA 1.517 55.519 54.000 0.004 0.000 0.864 281 D CB 0.096 40.858 40.800 -0.064 0.000 0.933 281 D HN 0.426 nan 8.370 nan 0.000 0.499 282 D N -0.152 120.250 120.400 0.004 0.000 2.178 282 D HA -0.174 4.466 4.640 0.000 0.000 0.202 282 D C 1.820 178.123 176.300 0.006 0.000 0.974 282 D CA 0.781 54.780 54.000 -0.001 0.000 0.841 282 D CB -0.103 40.704 40.800 0.012 0.000 0.953 282 D HN 0.117 nan 8.370 nan 0.000 0.478 283 E N -0.043 120.169 120.200 0.019 0.000 2.106 283 E HA -0.153 4.197 4.350 0.000 0.000 0.192 283 E C 2.074 178.692 176.600 0.030 0.000 0.984 283 E CA 0.450 56.866 56.400 0.027 0.000 0.806 283 E CB -0.243 29.478 29.700 0.036 0.000 0.750 283 E HN 0.356 nan 8.360 nan 0.000 0.458 284 L N 0.378 121.614 121.223 0.022 0.000 2.072 284 L HA -0.109 4.231 4.340 0.000 0.000 0.205 284 L C 2.404 179.282 176.870 0.013 0.000 1.079 284 L CA 1.143 55.997 54.840 0.024 0.000 0.752 284 L CB -0.554 41.511 42.059 0.009 0.000 0.906 284 L HN -0.078 nan 8.230 nan 0.000 0.436 285 V N 0.004 119.912 119.914 -0.011 0.000 2.287 285 V HA -0.309 3.811 4.120 0.000 0.000 0.248 285 V C 2.699 178.786 176.094 -0.012 0.000 1.053 285 V CA 1.868 64.155 62.300 -0.022 0.000 1.027 285 V CB -0.804 30.996 31.823 -0.039 0.000 0.646 285 V HN 0.538 nan 8.190 nan 0.000 0.447 286 Q N 0.239 120.035 119.800 -0.006 0.000 2.002 286 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 286 Q C 2.491 178.480 176.000 -0.019 0.000 0.988 286 Q CA 2.174 57.968 55.803 -0.014 0.000 0.843 286 Q CB -0.880 27.857 28.738 -0.002 0.000 0.908 286 Q HN 0.641 nan 8.270 nan 0.000 0.420 287 A N 1.059 123.900 122.820 0.034 0.000 1.940 287 A HA -0.236 4.084 4.320 0.000 0.000 0.219 287 A C 2.026 179.680 177.584 0.116 0.000 1.176 287 A CA 1.755 53.863 52.037 0.119 0.000 0.631 287 A CB -0.522 18.599 19.000 0.202 0.000 0.814 287 A HN 0.440 nan 8.150 nan 0.000 0.446 288 E N -0.697 119.541 120.200 0.062 0.000 2.072 288 E HA -0.224 4.126 4.350 0.000 0.000 0.191 288 E C 1.697 178.300 176.600 0.005 0.000 0.985 288 E CA 1.231 57.660 56.400 0.048 0.000 0.801 288 E CB -0.120 29.591 29.700 0.018 0.000 0.750 288 E HN 0.709 nan 8.360 nan 0.000 0.452 289 D N 0.153 120.535 120.400 -0.031 0.000 2.218 289 D HA -0.185 4.455 4.640 0.000 0.000 0.204 289 D C 1.883 178.118 176.300 -0.108 0.000 0.976 289 D CA 1.188 55.154 54.000 -0.055 0.000 0.853 289 D CB 0.070 40.837 40.800 -0.054 0.000 0.939 289 D HN -0.006 nan 8.370 nan 0.000 0.481 290 K N -1.592 118.690 120.400 -0.195 0.000 2.262 290 K HA -0.047 4.274 4.320 0.000 0.000 0.200 290 K C 0.567 176.842 176.600 -0.541 0.000 1.049 290 K CA 0.700 56.731 56.287 -0.426 0.000 0.979 290 K CB 0.061 32.161 32.500 -0.668 0.000 0.773 290 K HN 0.182 nan 8.250 nan 0.000 0.474 291 Y N -0.250 120.047 120.300 -0.006 0.000 2.557 291 Y HA 0.319 4.869 4.550 0.000 0.000 0.247 291 Y C -0.652 175.245 175.900 -0.006 0.000 1.164 291 Y CA -0.770 57.327 58.100 -0.005 0.000 1.218 291 Y CB 0.806 39.263 38.460 -0.005 0.000 1.210 291 Y HN -0.077 nan 8.280 nan 0.000 0.529 292 L N 1.943 123.221 121.223 0.092 0.000 2.313 292 L HA 0.541 4.881 4.340 0.000 0.000 0.283 292 L C -2.385 174.501 176.870 0.027 0.000 1.013 292 L CA -2.902 51.973 54.840 0.058 0.000 0.816 292 L CB 0.964 43.047 42.059 0.041 0.000 1.236 292 L HN -0.158 nan 8.230 nan 0.000 0.419 293 P HA 0.008 nan 4.420 nan 0.000 0.258 293 P C 0.336 177.638 177.300 0.003 0.000 1.172 293 P CA -0.023 63.085 63.100 0.013 0.000 0.762 293 P CB 0.401 32.109 31.700 0.014 0.000 0.764 294 K N 2.378 122.775 120.400 -0.004 0.000 2.144 294 K HA -0.155 4.165 4.320 0.000 0.000 0.209 294 K C 1.057 177.654 176.600 -0.006 0.000 1.047 294 K CA 1.757 58.039 56.287 -0.009 0.000 0.927 294 K CB -0.457 32.035 32.500 -0.013 0.000 0.716 294 K HN 0.723 nan 8.250 nan 0.000 0.454 295 N N 0.000 118.698 118.700 -0.003 0.000 1.763 295 N HA 0.000 4.740 4.740 0.000 0.000 0.220 295 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 295 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 295 N HN 0.000 nan 8.380 nan 0.000 0.667