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 2w8e_1_A DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWEPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSXXP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.978 176.000 -0.037 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 A N 1.724 124.527 122.820 -0.028 0.000 1.859 2 A HA -0.259 4.060 4.320 -0.001 0.000 0.217 2 A C 1.798 179.362 177.584 -0.033 0.000 1.198 2 A CA 2.170 54.190 52.037 -0.029 0.000 0.629 2 A CB -0.705 18.282 19.000 -0.022 0.000 0.830 2 A HN 0.369 nan 8.150 nan 0.000 0.446 3 N N -0.493 118.193 118.700 -0.024 0.000 2.188 3 N HA -0.109 4.630 4.740 -0.001 0.000 0.184 3 N C 1.584 177.067 175.510 -0.045 0.000 1.018 3 N CA 1.411 54.460 53.050 -0.001 0.000 0.858 3 N CB -0.520 37.981 38.487 0.023 0.000 0.989 3 N HN 0.401 nan 8.380 nan 0.000 0.426 4 L N 1.032 122.190 121.223 -0.109 0.000 2.093 4 L HA 0.055 4.394 4.340 -0.001 0.000 0.208 4 L C 2.140 178.841 176.870 -0.281 0.000 1.085 4 L CA 1.288 55.982 54.840 -0.243 0.000 0.755 4 L CB -0.458 41.491 42.059 -0.184 0.000 0.904 4 L HN 0.092 nan 8.230 nan 0.000 0.435 5 M N -1.293 118.209 119.600 -0.162 0.000 2.159 5 M HA -0.210 4.269 4.480 -0.001 0.000 0.263 5 M C 2.388 178.604 176.300 -0.140 0.000 1.063 5 M CA 1.550 56.767 55.300 -0.138 0.000 1.110 5 M CB -0.265 32.290 32.600 -0.076 0.000 1.374 5 M HN 0.188 nan 8.290 nan 0.000 0.411 6 R N 0.043 120.486 120.500 -0.094 0.000 2.070 6 R HA -0.162 4.178 4.340 -0.001 0.000 0.233 6 R C 2.158 178.401 176.300 -0.095 0.000 1.137 6 R CA 1.312 57.394 56.100 -0.029 0.000 0.945 6 R CB -0.716 29.625 30.300 0.069 0.000 0.845 6 R HN 0.221 nan 8.270 nan 0.000 0.430 7 L N 1.831 122.894 121.223 -0.267 0.000 1.990 7 L HA -0.244 4.095 4.340 -0.001 0.000 0.213 7 L C 1.754 178.119 176.870 -0.842 0.000 1.072 7 L CA 1.930 56.252 54.840 -0.864 0.000 0.755 7 L CB -0.356 40.988 42.059 -1.192 0.000 0.889 7 L HN 0.032 nan 8.230 nan 0.000 0.432 8 K N -1.190 118.755 120.400 -0.757 0.000 2.057 8 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 8 K C 2.335 178.692 176.600 -0.404 0.000 1.049 8 K CA 1.476 57.340 56.287 -0.706 0.000 0.931 8 K CB -0.387 31.875 32.500 -0.397 0.000 0.714 8 K HN 0.438 nan 8.250 nan 0.000 0.440 9 S N 1.273 116.832 115.700 -0.235 0.000 2.368 9 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 9 S C 1.445 175.979 174.600 -0.109 0.000 1.030 9 S CA 1.609 59.748 58.200 -0.102 0.000 0.999 9 S CB -0.220 62.943 63.200 -0.062 0.000 0.844 9 S HN 0.173 nan 8.310 nan 0.000 0.459 10 D N 0.950 121.254 120.400 -0.160 0.000 2.117 10 D HA -0.034 4.605 4.640 -0.001 0.000 0.197 10 D C 1.865 178.064 176.300 -0.169 0.000 0.987 10 D CA 0.709 54.644 54.000 -0.109 0.000 0.829 10 D CB -0.434 40.347 40.800 -0.031 0.000 0.961 10 D HN 0.284 nan 8.370 nan 0.000 0.460 11 L N -0.557 120.431 121.223 -0.391 0.000 2.093 11 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 11 L C 1.606 178.339 176.870 -0.230 0.000 1.085 11 L CA 1.487 56.053 54.840 -0.456 0.000 0.755 11 L CB -0.456 41.028 42.059 -0.959 0.000 0.904 11 L HN -0.003 nan 8.230 nan 0.000 0.435 12 F N -2.021 117.921 119.950 -0.013 0.000 2.712 12 F HA 0.221 4.747 4.527 -0.001 0.000 0.297 12 F C 1.540 177.352 175.800 0.020 0.000 1.114 12 F CA -0.195 57.818 58.000 0.021 0.000 1.305 12 F CB -0.453 38.557 39.000 0.016 0.000 1.086 12 F HN 0.079 nan 8.300 nan 0.000 0.599 13 N N -0.084 118.710 118.700 0.156 0.000 2.214 13 N HA 0.149 4.888 4.740 -0.001 0.000 0.214 13 N C 1.346 176.897 175.510 0.069 0.000 1.132 13 N CA 0.134 53.245 53.050 0.101 0.000 0.856 13 N CB 0.255 38.783 38.487 0.068 0.000 1.020 13 N HN 0.253 nan 8.380 nan 0.000 0.509 14 R N -0.368 120.172 120.500 0.067 0.000 2.279 14 R HA 0.207 4.546 4.340 -0.001 0.000 0.195 14 R C 0.071 176.407 176.300 0.060 0.000 0.905 14 R CA 0.322 56.453 56.100 0.052 0.000 1.044 14 R CB 0.531 30.854 30.300 0.038 0.000 1.056 14 R HN 0.133 nan 8.270 nan 0.000 0.535 15 S N 0.129 115.876 115.700 0.079 0.000 2.625 15 S HA 0.533 5.002 4.470 -0.001 0.000 0.271 15 S C -2.934 171.725 174.600 0.098 0.000 1.161 15 S CA -1.483 56.764 58.200 0.078 0.000 0.820 15 S CB 1.750 64.995 63.200 0.075 0.000 1.137 15 S HN -0.208 nan 8.310 nan 0.000 0.470 16 P HA 0.203 nan 4.420 nan 0.000 0.270 16 P C -0.248 177.132 177.300 0.133 0.000 1.227 16 P CA -0.521 62.636 63.100 0.096 0.000 0.788 16 P CB 0.263 32.006 31.700 0.071 0.000 0.926 17 M N 1.652 121.340 119.600 0.148 0.000 2.240 17 M HA 0.103 4.582 4.480 -0.001 0.000 0.333 17 M C -0.269 176.156 176.300 0.208 0.000 1.110 17 M CA -0.519 54.905 55.300 0.208 0.000 1.173 17 M CB 0.145 32.866 32.600 0.202 0.000 1.458 17 M HN 0.289 nan 8.290 nan 0.000 0.458 18 Y N 6.290 126.658 120.300 0.113 0.000 2.865 18 Y HA 0.022 4.571 4.550 -0.002 0.000 0.338 18 Y C -1.745 174.150 175.900 -0.010 0.000 1.269 18 Y CA -0.796 57.311 58.100 0.012 0.000 1.585 18 Y CB 0.135 38.576 38.460 -0.031 0.000 1.224 18 Y HN 0.445 nan 8.280 nan 0.000 0.554 19 P HA 0.211 nan 4.420 nan 0.000 0.257 19 P C 0.166 177.148 177.300 -0.529 0.000 1.281 19 P CA 1.046 63.950 63.100 -0.327 0.000 0.826 19 P CB -0.023 31.549 31.700 -0.214 0.000 1.237 20 G N 1.391 109.320 108.800 -1.453 0.000 2.699 20 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.686 20 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.686 20 G C -3.164 171.154 174.900 -0.969 0.000 1.301 20 G CA -0.859 43.473 45.100 -1.280 0.000 0.816 20 G HN 0.042 nan 8.290 nan 0.000 0.595 21 P HA 0.445 nan 4.420 nan 0.000 0.272 21 P C 0.399 177.624 177.300 -0.124 0.000 1.230 21 P CA 0.565 63.478 63.100 -0.311 0.000 0.788 21 P CB 1.104 32.599 31.700 -0.341 0.000 0.949 22 T N -3.156 111.364 114.554 -0.057 0.000 2.888 22 T HA 0.328 4.677 4.350 -0.001 0.000 0.288 22 T C 1.051 175.760 174.700 0.015 0.000 1.063 22 T CA -0.875 61.232 62.100 0.013 0.000 1.010 22 T CB 1.550 70.413 68.868 -0.008 0.000 1.214 22 T HN 0.328 nan 8.240 nan 0.000 0.533 23 K N -0.200 120.216 120.400 0.026 0.000 2.281 23 K HA -0.149 4.170 4.320 -0.001 0.000 0.203 23 K C 0.877 177.432 176.600 -0.074 0.000 1.046 23 K CA 1.725 58.000 56.287 -0.020 0.000 0.938 23 K CB -0.158 32.298 32.500 -0.074 0.000 0.737 23 K HN 0.521 nan 8.250 nan 0.000 0.458 24 D N 0.211 120.579 120.400 -0.053 0.000 2.327 24 D HA -0.001 4.638 4.640 -0.001 0.000 0.205 24 D C -0.238 176.041 176.300 -0.034 0.000 0.989 24 D CA 0.687 54.655 54.000 -0.054 0.000 0.873 24 D CB 0.409 41.181 40.800 -0.046 0.000 0.955 24 D HN 0.177 nan 8.370 nan 0.000 0.515 25 D N 1.717 122.103 120.400 -0.024 0.000 2.502 25 D HA 0.172 4.811 4.640 -0.001 0.000 0.301 25 D C -2.404 173.888 176.300 -0.014 0.000 1.202 25 D CA -1.139 52.855 54.000 -0.011 0.000 0.878 25 D CB 2.296 43.099 40.800 0.006 0.000 1.062 25 D HN 0.115 nan 8.370 nan 0.000 0.499 26 P HA 0.270 nan 4.420 nan 0.000 0.274 26 P C -0.506 176.780 177.300 -0.023 0.000 1.246 26 P CA -0.719 62.371 63.100 -0.016 0.000 0.795 26 P CB 1.660 33.368 31.700 0.014 0.000 1.006 27 L N 0.519 121.718 121.223 -0.039 0.000 2.408 27 L HA 0.469 4.808 4.340 -0.001 0.000 0.268 27 L C -0.596 176.281 176.870 0.011 0.000 0.986 27 L CA -0.115 54.708 54.840 -0.029 0.000 0.820 27 L CB 2.025 44.024 42.059 -0.100 0.000 1.303 27 L HN 0.262 nan 8.230 nan 0.000 0.411 28 T N 3.827 118.411 114.554 0.050 0.000 2.749 28 T HA 0.579 4.929 4.350 -0.001 0.000 0.287 28 T C -0.618 174.159 174.700 0.129 0.000 0.970 28 T CA -0.313 61.830 62.100 0.071 0.000 0.980 28 T CB 1.119 70.021 68.868 0.057 0.000 0.924 28 T HN 0.323 nan 8.240 nan 0.000 0.456 29 V N 4.316 124.304 119.914 0.123 0.000 2.370 29 V HA 0.374 4.493 4.120 -0.001 0.000 0.283 29 V C 0.495 176.665 176.094 0.126 0.000 1.023 29 V CA -0.704 61.701 62.300 0.174 0.000 0.857 29 V CB 1.661 33.561 31.823 0.129 0.000 0.985 29 V HN 0.923 nan 8.190 nan 0.000 0.443 30 T N 6.922 121.557 114.554 0.135 0.000 2.845 30 T HA 0.633 4.982 4.350 -0.001 0.000 0.288 30 T C -0.293 174.428 174.700 0.035 0.000 0.980 30 T CA -0.207 61.934 62.100 0.068 0.000 1.071 30 T CB 0.729 69.626 68.868 0.049 0.000 0.941 30 T HN 0.330 nan 8.240 nan 0.000 0.487 31 L N 2.163 123.372 121.223 -0.022 0.000 2.342 31 L HA 0.845 5.185 4.340 -0.001 0.000 0.271 31 L C 0.393 177.158 176.870 -0.175 0.000 1.008 31 L CA -0.838 53.919 54.840 -0.138 0.000 0.818 31 L CB 2.148 44.121 42.059 -0.143 0.000 1.296 31 L HN 0.817 nan 8.230 nan 0.000 0.427 32 G N 1.619 110.212 108.800 -0.345 0.000 2.760 32 G HA2 0.606 4.566 3.960 -0.001 0.000 0.296 32 G HA3 0.606 4.566 3.960 -0.001 0.000 0.296 32 G C -1.770 172.844 174.900 -0.477 0.000 1.427 32 G CA -0.319 44.626 45.100 -0.259 0.000 1.109 32 G HN 0.215 nan 8.290 nan 0.000 0.553 33 F N 0.698 120.528 119.950 -0.201 0.000 2.450 33 F HA 0.626 5.153 4.527 -0.001 0.000 0.332 33 F C 0.637 176.285 175.800 -0.254 0.000 1.093 33 F CA -0.539 57.299 58.000 -0.270 0.000 1.003 33 F CB 2.957 41.727 39.000 -0.384 0.000 1.151 33 F HN 0.237 nan 8.300 nan 0.000 0.474 34 T N 4.507 118.937 114.554 -0.207 0.000 2.842 34 T HA 0.334 4.683 4.350 -0.001 0.000 0.308 34 T C -0.900 173.692 174.700 -0.180 0.000 1.041 34 T CA -0.399 61.488 62.100 -0.355 0.000 0.964 34 T CB 0.571 68.826 68.868 -1.021 0.000 0.972 34 T HN 0.289 nan 8.240 nan 0.000 0.460 35 L N 3.955 125.176 121.223 -0.003 0.000 2.281 35 L HA 0.386 4.725 4.340 -0.001 0.000 0.285 35 L C 1.189 178.187 176.870 0.213 0.000 1.074 35 L CA 0.334 55.254 54.840 0.135 0.000 0.817 35 L CB 1.112 43.251 42.059 0.134 0.000 1.168 35 L HN 0.680 nan 8.230 nan 0.000 0.434 36 Q N 2.111 121.987 119.800 0.126 0.000 2.324 36 Q HA 0.142 4.481 4.340 -0.001 0.000 0.207 36 Q C -0.589 175.241 176.000 -0.283 0.000 0.928 36 Q CA 0.411 56.206 55.803 -0.013 0.000 0.890 36 Q CB 0.640 29.367 28.738 -0.018 0.000 1.001 36 Q HN 0.770 nan 8.270 nan 0.000 0.517 37 D N -0.874 119.437 120.400 -0.148 0.000 2.836 37 D HA 0.274 4.913 4.640 -0.001 0.000 0.215 37 D C -1.533 174.825 176.300 0.095 0.000 1.255 37 D CA -0.434 53.432 54.000 -0.222 0.000 0.822 37 D CB 1.526 42.256 40.800 -0.117 0.000 1.656 37 D HN 0.134 nan 8.370 nan 0.000 0.511 38 I N 3.942 124.646 120.570 0.223 0.000 2.291 38 I HA 0.135 4.304 4.170 -0.001 0.000 0.292 38 I C 1.355 177.572 176.117 0.166 0.000 1.064 38 I CA -0.476 60.882 61.300 0.095 0.000 1.269 38 I CB 1.389 39.302 38.000 -0.144 0.000 1.418 38 I HN 0.280 nan 8.210 nan 0.000 0.485 39 V N 5.912 125.887 119.914 0.102 0.000 2.446 39 V HA -0.054 4.065 4.120 -0.001 0.000 0.244 39 V C 0.684 176.884 176.094 0.176 0.000 1.039 39 V CA 1.326 63.704 62.300 0.131 0.000 1.045 39 V CB -0.669 31.193 31.823 0.064 0.000 0.681 39 V HN 0.869 nan 8.190 nan 0.000 0.459 40 K N -1.397 119.064 120.400 0.102 0.000 2.579 40 K HA 0.684 5.003 4.320 -0.001 0.000 0.284 40 K C -1.975 174.617 176.600 -0.013 0.000 0.990 40 K CA -0.747 55.608 56.287 0.113 0.000 0.880 40 K CB 2.575 35.130 32.500 0.091 0.000 1.488 40 K HN -0.226 nan 8.250 nan 0.000 0.425 41 V N 1.110 121.040 119.914 0.026 0.000 2.686 41 V HA 0.348 4.467 4.120 -0.001 0.000 0.306 41 V C -1.601 174.508 176.094 0.025 0.000 1.065 41 V CA -0.539 61.747 62.300 -0.024 0.000 0.894 41 V CB 1.889 33.689 31.823 -0.039 0.000 1.004 41 V HN 0.896 nan 8.190 nan 0.000 0.424 42 D N 2.482 122.875 120.400 -0.010 0.000 2.454 42 D HA 0.239 4.878 4.640 -0.001 0.000 0.247 42 D C 1.065 177.357 176.300 -0.012 0.000 1.129 42 D CA 0.055 54.054 54.000 -0.002 0.000 0.877 42 D CB 2.018 42.811 40.800 -0.011 0.000 1.082 42 D HN 0.555 nan 8.370 nan 0.000 0.537 43 S N 1.541 117.244 115.700 0.005 0.000 2.481 43 S HA -0.140 4.329 4.470 -0.001 0.000 0.231 43 S C 1.730 176.325 174.600 -0.008 0.000 0.996 43 S CA 1.055 59.254 58.200 -0.002 0.000 0.942 43 S CB -0.070 63.137 63.200 0.011 0.000 0.768 43 S HN 0.325 nan 8.310 nan 0.000 0.520 44 S N 1.420 117.117 115.700 -0.005 0.000 2.470 44 S HA -0.015 4.455 4.470 -0.001 0.000 0.225 44 S C 1.673 176.265 174.600 -0.013 0.000 1.006 44 S CA 0.908 59.104 58.200 -0.006 0.000 0.934 44 S CB -0.648 62.551 63.200 -0.001 0.000 0.778 44 S HN 0.771 nan 8.310 nan 0.000 0.517 45 T N -2.366 112.176 114.554 -0.020 0.000 3.043 45 T HA 0.295 4.644 4.350 -0.001 0.000 0.272 45 T C 0.106 174.780 174.700 -0.043 0.000 0.990 45 T CA -0.137 61.947 62.100 -0.027 0.000 0.897 45 T CB -0.425 68.429 68.868 -0.024 0.000 1.111 45 T HN 0.231 nan 8.240 nan 0.000 0.529 46 N N 2.131 120.800 118.700 -0.053 0.000 2.714 46 N HA -0.128 4.611 4.740 -0.001 0.000 0.253 46 N C -0.981 174.452 175.510 -0.129 0.000 1.024 46 N CA 0.843 53.845 53.050 -0.081 0.000 0.726 46 N CB -1.307 37.141 38.487 -0.065 0.000 0.908 46 N HN 0.762 nan 8.380 nan 0.000 0.542 47 E N -0.486 119.634 120.200 -0.134 0.000 2.210 47 E HA 0.609 4.958 4.350 -0.001 0.000 0.266 47 E C -0.590 175.883 176.600 -0.212 0.000 0.883 47 E CA -0.786 55.505 56.400 -0.181 0.000 0.761 47 E CB 2.244 31.888 29.700 -0.093 0.000 1.156 47 E HN -0.036 nan 8.360 nan 0.000 0.412 48 V N 2.581 122.270 119.914 -0.375 0.000 2.769 48 V HA 0.313 4.432 4.120 -0.001 0.000 0.312 48 V C -0.964 175.073 176.094 -0.096 0.000 1.061 48 V CA -0.898 61.230 62.300 -0.286 0.000 0.931 48 V CB 2.216 33.810 31.823 -0.382 0.000 1.010 48 V HN 0.633 nan 8.190 nan 0.000 0.433 49 D N 3.825 124.224 120.400 -0.002 0.000 2.344 49 D HA 0.632 5.271 4.640 -0.001 0.000 0.239 49 D C -0.656 175.710 176.300 0.111 0.000 1.064 49 D CA -0.024 54.031 54.000 0.092 0.000 0.829 49 D CB 1.669 42.498 40.800 0.048 0.000 1.129 49 D HN 0.282 nan 8.370 nan 0.000 0.506 50 L N 1.290 122.629 121.223 0.193 0.000 2.334 50 L HA 0.640 4.979 4.340 -0.001 0.000 0.276 50 L C -0.448 176.484 176.870 0.104 0.000 1.014 50 L CA -1.219 53.734 54.840 0.187 0.000 0.815 50 L CB 2.019 44.259 42.059 0.302 0.000 1.268 50 L HN -0.025 nan 8.230 nan 0.000 0.428 51 V N 2.757 122.710 119.914 0.064 0.000 2.409 51 V HA 0.522 4.642 4.120 -0.001 0.000 0.291 51 V C -0.988 175.117 176.094 0.019 0.000 1.020 51 V CA -0.517 61.744 62.300 -0.065 0.000 0.848 51 V CB 1.211 32.998 31.823 -0.061 0.000 0.990 51 V HN 0.668 nan 8.190 nan 0.000 0.430 52 Y N 3.723 124.042 120.300 0.033 0.000 2.625 52 Y HA 0.818 5.367 4.550 -0.002 0.000 0.338 52 Y C -1.073 174.855 175.900 0.046 0.000 1.123 52 Y CA -2.125 55.977 58.100 0.005 0.000 1.046 52 Y CB 1.342 39.827 38.460 0.042 0.000 1.299 52 Y HN 0.642 nan 8.280 nan 0.000 0.464 53 Y N -0.739 119.683 120.300 0.203 0.000 2.468 53 Y HA 0.734 5.283 4.550 -0.001 0.000 0.342 53 Y C -0.713 175.238 175.900 0.084 0.000 1.021 53 Y CA -1.380 56.776 58.100 0.094 0.000 1.079 53 Y CB 2.110 40.546 38.460 -0.040 0.000 1.226 53 Y HN 0.814 nan 8.280 nan 0.000 0.460 54 E N 3.330 123.623 120.200 0.155 0.000 2.114 54 E HA 0.152 4.501 4.350 -0.001 0.000 0.266 54 E C -1.299 175.169 176.600 -0.220 0.000 0.896 54 E CA -0.774 55.457 56.400 -0.281 0.000 0.750 54 E CB 1.179 30.682 29.700 -0.329 0.000 1.121 54 E HN 0.847 nan 8.360 nan 0.000 0.413 55 Q N 3.916 123.592 119.800 -0.206 0.000 2.288 55 Q HA 0.124 4.463 4.340 -0.001 0.000 0.258 55 Q C -0.970 174.955 176.000 -0.125 0.000 0.957 55 Q CA -0.068 55.665 55.803 -0.117 0.000 0.919 55 Q CB 0.896 29.611 28.738 -0.039 0.000 1.185 55 Q HN 0.552 nan 8.270 nan 0.000 0.408 56 Q N 3.903 123.699 119.800 -0.007 0.000 2.330 56 Q HA 0.510 4.850 4.340 -0.001 0.000 0.269 56 Q C -1.124 175.029 176.000 0.256 0.000 1.022 56 Q CA -0.551 55.358 55.803 0.178 0.000 0.796 56 Q CB 2.347 31.302 28.738 0.362 0.000 1.271 56 Q HN 0.487 nan 8.270 nan 0.000 0.450 57 R N 1.948 122.605 120.500 0.263 0.000 2.686 57 R HA 0.686 5.025 4.340 -0.001 0.000 0.286 57 R C -1.294 175.235 176.300 0.382 0.000 0.969 57 R CA -0.659 55.531 56.100 0.150 0.000 0.898 57 R CB 1.711 32.024 30.300 0.022 0.000 1.183 57 R HN 0.738 nan 8.270 nan 0.000 0.456 58 W N 0.523 121.846 121.300 0.038 0.000 2.923 58 W HA 0.562 5.222 4.660 -0.001 0.000 0.373 58 W C -1.923 174.586 176.519 -0.017 0.000 1.205 58 W CA -1.062 56.299 57.345 0.027 0.000 1.180 58 W CB 1.055 30.571 29.460 0.094 0.000 1.477 58 W HN 0.326 nan 8.180 nan 0.000 0.581 59 K N 1.711 122.174 120.400 0.104 0.000 2.482 59 K HA 0.640 4.959 4.320 -0.001 0.000 0.251 59 K C -1.863 174.725 176.600 -0.020 0.000 0.936 59 K CA -0.641 55.611 56.287 -0.058 0.000 0.791 59 K CB 1.585 34.044 32.500 -0.068 0.000 1.213 59 K HN 0.699 nan 8.250 nan 0.000 0.428 60 L N 4.145 125.319 121.223 -0.082 0.000 2.362 60 L HA 0.331 4.670 4.340 -0.001 0.000 0.275 60 L C 0.821 177.633 176.870 -0.097 0.000 0.998 60 L CA -1.050 53.697 54.840 -0.155 0.000 0.820 60 L CB 1.686 43.616 42.059 -0.214 0.000 1.270 60 L HN 0.712 nan 8.230 nan 0.000 0.415 61 N N 0.848 119.498 118.700 -0.083 0.000 2.137 61 N HA -0.177 4.563 4.740 -0.001 0.000 0.190 61 N C 1.729 177.244 175.510 0.008 0.000 1.017 61 N CA 1.720 54.750 53.050 -0.032 0.000 0.859 61 N CB -0.101 38.378 38.487 -0.014 0.000 1.002 61 N HN 0.719 nan 8.380 nan 0.000 0.428 62 S N -0.034 115.674 115.700 0.014 0.000 2.507 62 S HA 0.023 4.492 4.470 -0.001 0.000 0.235 62 S C 1.566 176.231 174.600 0.109 0.000 0.988 62 S CA 0.448 58.692 58.200 0.074 0.000 0.944 62 S CB -0.277 62.991 63.200 0.112 0.000 0.762 62 S HN 0.267 nan 8.310 nan 0.000 0.526 63 L N 0.184 121.468 121.223 0.102 0.000 2.769 63 L HA 0.411 4.750 4.340 -0.001 0.000 0.240 63 L C 0.396 177.415 176.870 0.248 0.000 1.163 63 L CA -0.188 54.764 54.840 0.186 0.000 0.962 63 L CB -0.139 42.023 42.059 0.172 0.000 1.258 63 L HN 0.262 nan 8.230 nan 0.000 0.513 64 M N 0.382 120.065 119.600 0.138 0.000 2.250 64 M HA 0.245 4.724 4.480 -0.001 0.000 0.344 64 M C -0.743 175.724 176.300 0.278 0.000 1.150 64 M CA 0.126 55.473 55.300 0.079 0.000 1.147 64 M CB 0.818 33.415 32.600 -0.004 0.000 1.498 64 M HN 0.138 nan 8.290 nan 0.000 0.461 65 W N 1.152 122.488 121.300 0.059 0.000 3.137 65 W HA 0.536 5.195 4.660 -0.002 0.000 0.324 65 W C -1.632 174.976 176.519 0.149 0.000 1.253 65 W CA -0.893 56.497 57.345 0.074 0.000 1.183 65 W CB 0.636 30.053 29.460 -0.072 0.000 1.424 65 W HN 0.576 nan 8.180 nan 0.000 0.566 66 E N 3.129 123.543 120.200 0.357 0.000 2.152 66 E HA 0.242 4.591 4.350 -0.001 0.000 0.285 66 E C -1.700 175.118 176.600 0.365 0.000 1.043 66 E CA -1.806 54.717 56.400 0.204 0.000 0.839 66 E CB 1.537 31.331 29.700 0.156 0.000 1.069 66 E HN 0.166 nan 8.360 nan 0.000 0.399 67 P HA -0.211 nan 4.420 nan 0.000 0.216 67 P C 0.961 178.377 177.300 0.193 0.000 1.150 67 P CA 1.102 64.347 63.100 0.241 0.000 0.843 67 P CB 0.096 31.758 31.700 -0.064 0.000 0.787 68 N N -0.225 118.526 118.700 0.084 0.000 2.289 68 N HA -0.157 4.582 4.740 -0.001 0.000 0.184 68 N C 0.948 176.455 175.510 -0.005 0.000 1.016 68 N CA 0.885 53.954 53.050 0.031 0.000 0.872 68 N CB 0.008 38.497 38.487 0.002 0.000 0.973 68 N HN 0.120 nan 8.380 nan 0.000 0.433 69 E N -0.496 119.699 120.200 -0.009 0.000 2.489 69 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 69 E C -0.392 175.825 176.600 -0.639 0.000 1.057 69 E CA 0.264 56.502 56.400 -0.270 0.000 0.866 69 E CB 0.069 29.600 29.700 -0.282 0.000 0.916 69 E HN 0.495 nan 8.360 nan 0.000 0.500 70 Y N -0.259 120.067 120.300 0.043 0.000 2.685 70 Y HA 0.322 4.872 4.550 -0.001 0.000 0.284 70 Y C 1.047 176.949 175.900 0.004 0.000 0.944 70 Y CA -0.407 57.687 58.100 -0.011 0.000 1.107 70 Y CB 1.012 39.425 38.460 -0.078 0.000 1.188 70 Y HN 0.059 nan 8.280 nan 0.000 0.635 71 G N 1.449 110.287 108.800 0.063 0.000 2.305 71 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.287 71 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.287 71 G C 0.470 175.415 174.900 0.076 0.000 1.036 71 G CA 0.698 45.828 45.100 0.049 0.000 0.887 71 G HN 0.652 nan 8.290 nan 0.000 0.505 72 N N -2.160 116.599 118.700 0.098 0.000 2.708 72 N HA -0.196 4.543 4.740 -0.001 0.000 0.251 72 N C 0.659 176.253 175.510 0.141 0.000 1.123 72 N CA 1.530 54.636 53.050 0.094 0.000 0.739 72 N CB -1.284 37.229 38.487 0.044 0.000 1.113 72 N HN 0.761 nan 8.380 nan 0.000 0.561 73 I N 1.259 121.961 120.570 0.220 0.000 2.598 73 I HA -0.056 4.113 4.170 -0.001 0.000 0.284 73 I C 1.924 178.321 176.117 0.466 0.000 1.140 73 I CA 0.741 62.212 61.300 0.285 0.000 1.420 73 I CB 0.703 38.833 38.000 0.215 0.000 1.387 73 I HN 0.188 nan 8.210 nan 0.000 0.553 74 T N 0.261 115.032 114.554 0.361 0.000 2.990 74 T HA 0.228 4.577 4.350 -0.001 0.000 0.250 74 T C -0.105 174.867 174.700 0.453 0.000 1.041 74 T CA -0.043 62.238 62.100 0.301 0.000 1.010 74 T CB -0.142 68.810 68.868 0.141 0.000 1.003 74 T HN 0.744 nan 8.240 nan 0.000 0.499 75 D N 0.349 121.064 120.400 0.525 0.000 2.653 75 D HA 0.551 5.190 4.640 -0.001 0.000 0.258 75 D C -0.953 175.618 176.300 0.451 0.000 1.252 75 D CA -1.130 53.149 54.000 0.465 0.000 0.777 75 D CB 0.768 41.671 40.800 0.172 0.000 1.339 75 D HN 0.311 nan 8.370 nan 0.000 0.422 76 F N -2.526 117.534 119.950 0.184 0.000 2.711 76 F HA 0.819 5.346 4.527 -0.001 0.000 0.313 76 F C -1.273 174.565 175.800 0.064 0.000 1.141 76 F CA -1.365 56.677 58.000 0.070 0.000 0.941 76 F CB 1.369 40.353 39.000 -0.025 0.000 1.349 76 F HN 0.208 nan 8.300 nan 0.000 0.464 77 R N 0.641 121.259 120.500 0.197 0.000 2.474 77 R HA 0.766 5.105 4.340 -0.001 0.000 0.295 77 R C -0.955 175.482 176.300 0.229 0.000 0.980 77 R CA -0.609 55.548 56.100 0.094 0.000 0.934 77 R CB 1.802 32.152 30.300 0.083 0.000 1.101 77 R HN 0.888 nan 8.270 nan 0.000 0.469 78 T N 0.240 114.868 114.554 0.124 0.000 2.932 78 T HA 0.230 4.579 4.350 -0.001 0.000 0.318 78 T C -0.918 173.801 174.700 0.032 0.000 1.265 78 T CA -0.566 61.634 62.100 0.166 0.000 1.036 78 T CB 1.236 70.336 68.868 0.387 0.000 1.209 78 T HN 0.522 nan 8.240 nan 0.000 0.484 79 S N 2.354 118.059 115.700 0.009 0.000 2.593 79 S HA 0.183 4.652 4.470 -0.001 0.000 0.300 79 S C 1.732 176.259 174.600 -0.120 0.000 1.267 79 S CA 0.379 58.552 58.200 -0.045 0.000 1.065 79 S CB 0.009 63.182 63.200 -0.046 0.000 0.807 79 S HN 0.916 nan 8.310 nan 0.000 0.499 80 A N 5.224 127.940 122.820 -0.174 0.000 2.076 80 A HA 0.028 4.347 4.320 -0.001 0.000 0.220 80 A C 2.373 179.822 177.584 -0.224 0.000 1.160 80 A CA 1.830 53.677 52.037 -0.317 0.000 0.653 80 A CB -1.186 17.466 19.000 -0.580 0.000 0.801 80 A HN 1.314 nan 8.150 nan 0.000 0.455 81 A N -0.131 122.595 122.820 -0.157 0.000 2.070 81 A HA -0.144 4.175 4.320 -0.001 0.000 0.220 81 A C 1.510 178.999 177.584 -0.159 0.000 1.159 81 A CA 1.654 53.615 52.037 -0.127 0.000 0.656 81 A CB -0.363 18.584 19.000 -0.088 0.000 0.800 81 A HN 0.476 nan 8.150 nan 0.000 0.453 82 D N -0.471 119.783 120.400 -0.242 0.000 2.347 82 D HA 0.129 4.769 4.640 -0.001 0.000 0.213 82 D C 0.858 176.892 176.300 -0.443 0.000 0.985 82 D CA 0.721 54.446 54.000 -0.458 0.000 0.879 82 D CB 0.001 40.336 40.800 -0.776 0.000 0.919 82 D HN 0.742 nan 8.370 nan 0.000 0.526 83 I N -4.336 116.120 120.570 -0.190 0.000 3.002 83 I HA 0.494 4.663 4.170 -0.001 0.000 0.310 83 I C -0.694 175.517 176.117 0.157 0.000 1.087 83 I CA -1.478 59.845 61.300 0.039 0.000 1.017 83 I CB 1.852 39.927 38.000 0.125 0.000 1.226 83 I HN -0.252 nan 8.210 nan 0.000 0.443 84 W N 4.167 125.556 121.300 0.148 0.000 2.210 84 W HA 0.485 5.145 4.660 -0.001 0.000 0.330 84 W C -0.308 176.288 176.519 0.128 0.000 1.334 84 W CA 0.648 58.088 57.345 0.158 0.000 1.227 84 W CB 0.858 30.505 29.460 0.312 0.000 1.178 84 W HN 0.763 nan 8.180 nan 0.000 0.560 85 T N 5.097 119.177 114.554 -0.791 0.000 2.900 85 T HA 0.565 4.914 4.350 -0.001 0.000 0.295 85 T C -2.608 171.052 174.700 -1.734 0.000 1.044 85 T CA -2.183 59.337 62.100 -0.966 0.000 0.995 85 T CB 1.803 70.401 68.868 -0.451 0.000 1.072 85 T HN 0.336 nan 8.240 nan 0.000 0.473 86 P HA 0.230 nan 4.420 nan 0.000 0.275 86 P C -0.390 176.689 177.300 -0.369 0.000 1.228 86 P CA -0.216 62.312 63.100 -0.953 0.000 0.786 86 P CB 0.650 32.032 31.700 -0.530 0.000 0.927 87 D N 2.447 122.782 120.400 -0.109 0.000 3.085 87 D HA 0.050 4.690 4.640 -0.001 0.000 0.243 87 D C 0.143 176.547 176.300 0.174 0.000 1.232 87 D CA -0.333 53.703 54.000 0.060 0.000 0.913 87 D CB -0.544 40.359 40.800 0.172 0.000 1.108 87 D HN 0.064 nan 8.370 nan 0.000 0.468 88 I N 1.511 122.160 120.570 0.132 0.000 2.505 88 I HA 0.090 4.259 4.170 -0.001 0.000 0.287 88 I C 0.541 176.809 176.117 0.252 0.000 1.104 88 I CA 0.172 61.592 61.300 0.201 0.000 1.387 88 I CB 0.030 38.121 38.000 0.151 0.000 1.404 88 I HN -0.003 nan 8.210 nan 0.000 0.528 89 T N 5.256 119.991 114.554 0.302 0.000 2.876 89 T HA 0.633 4.982 4.350 -0.001 0.000 0.289 89 T C 0.131 174.894 174.700 0.106 0.000 1.014 89 T CA -0.633 61.621 62.100 0.256 0.000 0.986 89 T CB 1.995 71.049 68.868 0.309 0.000 1.021 89 T HN 0.671 nan 8.240 nan 0.000 0.458 90 A N 1.595 124.368 122.820 -0.079 0.000 2.488 90 A HA 0.388 4.707 4.320 -0.001 0.000 0.249 90 A C 0.230 177.793 177.584 -0.035 0.000 1.083 90 A CA -0.093 51.624 52.037 -0.533 0.000 0.768 90 A CB -0.135 18.524 19.000 -0.568 0.000 1.017 90 A HN 0.891 nan 8.150 nan 0.000 0.496 91 Y N 1.404 121.618 120.300 -0.144 0.000 2.544 91 Y HA 0.040 4.589 4.550 -0.002 0.000 0.286 91 Y C 1.741 177.668 175.900 0.045 0.000 1.141 91 Y CA 0.718 58.856 58.100 0.064 0.000 1.299 91 Y CB -0.093 38.410 38.460 0.072 0.000 1.030 91 Y HN 0.722 nan 8.280 nan 0.000 0.543 92 S N -1.535 114.242 115.700 0.127 0.000 2.901 92 S HA 0.221 4.690 4.470 -0.001 0.000 0.248 92 S C 0.191 174.863 174.600 0.120 0.000 1.021 92 S CA -0.510 57.761 58.200 0.119 0.000 1.090 92 S CB -0.540 62.740 63.200 0.132 0.000 1.039 92 S HN 0.150 nan 8.310 nan 0.000 0.514 93 S N 1.441 117.188 115.700 0.078 0.000 2.584 93 S HA 0.355 4.824 4.470 -0.001 0.000 0.270 93 S C 0.994 175.633 174.600 0.065 0.000 1.346 93 S CA 0.399 58.654 58.200 0.092 0.000 1.018 93 S CB 0.831 64.062 63.200 0.051 0.000 0.899 93 S HN 0.682 nan 8.310 nan 0.000 0.542 94 T N -1.372 113.219 114.554 0.061 0.000 3.040 94 T HA 0.406 4.755 4.350 -0.001 0.000 0.266 94 T C 0.328 175.038 174.700 0.017 0.000 1.005 94 T CA -0.598 61.520 62.100 0.029 0.000 0.906 94 T CB -0.051 68.825 68.868 0.014 0.000 1.082 94 T HN 0.572 nan 8.240 nan 0.000 0.531 95 R N 1.142 121.657 120.500 0.024 0.000 2.707 95 R HA 0.508 4.848 4.340 -0.001 0.000 0.272 95 R C -3.365 172.941 176.300 0.010 0.000 1.011 95 R CA -2.058 54.050 56.100 0.013 0.000 0.893 95 R CB 0.823 31.134 30.300 0.018 0.000 1.233 95 R HN 0.037 nan 8.270 nan 0.000 0.464 96 P HA 0.014 nan 4.420 nan 0.000 0.268 96 P C 0.119 177.426 177.300 0.011 0.000 1.205 96 P CA -0.437 62.658 63.100 -0.007 0.000 0.771 96 P CB 0.350 32.040 31.700 -0.017 0.000 0.858 97 V N 0.897 120.825 119.914 0.023 0.000 2.901 97 V HA 0.040 4.160 4.120 -0.001 0.000 0.307 97 V C 0.173 176.272 176.094 0.008 0.000 1.084 97 V CA -0.078 62.242 62.300 0.034 0.000 1.184 97 V CB -0.456 31.408 31.823 0.068 0.000 0.941 97 V HN 0.425 nan 8.190 nan 0.000 0.493 98 Q N 2.205 122.000 119.800 -0.009 0.000 2.293 98 Q HA 0.591 4.930 4.340 -0.001 0.000 0.261 98 Q C -0.960 175.018 176.000 -0.037 0.000 0.960 98 Q CA -0.780 55.011 55.803 -0.021 0.000 0.882 98 Q CB 2.248 30.971 28.738 -0.024 0.000 1.275 98 Q HN 0.766 nan 8.270 nan 0.000 0.445 99 V N 4.591 124.491 119.914 -0.023 0.000 2.465 99 V HA 0.142 4.261 4.120 -0.001 0.000 0.279 99 V C 0.728 176.802 176.094 -0.034 0.000 1.045 99 V CA 0.008 62.292 62.300 -0.025 0.000 0.938 99 V CB 1.015 32.841 31.823 0.005 0.000 0.986 99 V HN 0.780 nan 8.190 nan 0.000 0.467 100 L N 3.511 124.704 121.223 -0.051 0.000 2.766 100 L HA 0.265 4.604 4.340 -0.001 0.000 0.242 100 L C 0.706 177.551 176.870 -0.042 0.000 1.136 100 L CA 0.183 54.992 54.840 -0.050 0.000 0.933 100 L CB 0.575 42.593 42.059 -0.068 0.000 1.241 100 L HN 0.780 nan 8.230 nan 0.000 0.522 101 S N -1.652 114.025 115.700 -0.038 0.000 2.599 101 S HA 0.662 5.131 4.470 -0.001 0.000 0.287 101 S C -2.853 171.747 174.600 -0.001 0.000 1.105 101 S CA -1.613 56.566 58.200 -0.036 0.000 0.899 101 S CB 1.738 64.895 63.200 -0.071 0.000 1.100 101 S HN -0.259 nan 8.310 nan 0.000 0.482 102 P HA 0.082 nan 4.420 nan 0.000 0.264 102 P C -0.603 176.759 177.300 0.104 0.000 1.183 102 P CA 0.098 63.221 63.100 0.039 0.000 0.763 102 P CB 0.145 31.860 31.700 0.026 0.000 0.807 103 Q N 3.032 122.903 119.800 0.118 0.000 3.181 103 Q HA 0.258 4.598 4.340 -0.001 0.000 0.293 103 Q C -0.140 175.929 176.000 0.116 0.000 1.406 103 Q CA 0.277 56.194 55.803 0.190 0.000 1.026 103 Q CB -0.365 28.433 28.738 0.099 0.000 1.630 103 Q HN 0.485 nan 8.270 nan 0.000 0.553 104 I N 0.277 120.955 120.570 0.179 0.000 2.582 104 I HA 0.598 4.767 4.170 -0.001 0.000 0.292 104 I C -0.582 175.618 176.117 0.139 0.000 1.066 104 I CA -0.974 60.375 61.300 0.082 0.000 1.053 104 I CB 2.069 40.107 38.000 0.063 0.000 1.241 104 I HN 0.214 nan 8.210 nan 0.000 0.421 105 A N 5.257 128.088 122.820 0.018 0.000 2.350 105 A HA 0.890 5.209 4.320 -0.001 0.000 0.318 105 A C -0.955 176.588 177.584 -0.068 0.000 1.132 105 A CA -0.603 51.442 52.037 0.014 0.000 0.811 105 A CB 1.706 20.623 19.000 -0.140 0.000 1.313 105 A HN 0.404 nan 8.150 nan 0.000 0.454 106 V N 1.321 121.171 119.914 -0.106 0.000 2.370 106 V HA 0.446 4.565 4.120 -0.001 0.000 0.283 106 V C -0.417 175.514 176.094 -0.271 0.000 1.023 106 V CA -0.436 61.762 62.300 -0.170 0.000 0.857 106 V CB 1.155 32.915 31.823 -0.105 0.000 0.985 106 V HN 0.599 nan 8.190 nan 0.000 0.443 107 V N 4.100 123.762 119.914 -0.419 0.000 2.435 107 V HA 0.562 4.682 4.120 -0.001 0.000 0.290 107 V C 0.308 176.297 176.094 -0.174 0.000 1.030 107 V CA -0.230 61.832 62.300 -0.396 0.000 0.881 107 V CB 1.982 33.444 31.823 -0.602 0.000 0.983 107 V HN 0.929 nan 8.190 nan 0.000 0.445 108 T N 2.050 116.525 114.554 -0.132 0.000 2.932 108 T HA 0.318 4.668 4.350 -0.001 0.000 0.289 108 T C 0.979 175.329 174.700 -0.584 0.000 1.039 108 T CA -0.159 61.830 62.100 -0.185 0.000 1.024 108 T CB 1.251 69.972 68.868 -0.245 0.000 1.090 108 T HN 0.995 nan 8.240 nan 0.000 0.496 109 H N 0.488 118.943 119.070 -1.026 0.000 2.518 109 H HA -0.040 4.515 4.556 -0.001 0.000 0.289 109 H C 1.270 176.047 175.328 -0.919 0.000 1.051 109 H CA 1.643 56.534 56.048 -1.928 0.000 1.280 109 H CB -0.090 28.701 29.762 -1.618 0.000 1.380 109 H HN 0.515 nan 8.280 nan 0.000 0.566 110 D N -0.466 119.308 120.400 -1.042 0.000 2.328 110 D HA 0.092 4.731 4.640 -0.001 0.000 0.226 110 D C 1.677 177.766 176.300 -0.352 0.000 1.066 110 D CA 0.430 54.064 54.000 -0.610 0.000 0.861 110 D CB -0.348 40.100 40.800 -0.586 0.000 0.912 110 D HN 0.629 nan 8.370 nan 0.000 0.521 111 G N -0.507 108.104 108.800 -0.315 0.000 2.175 111 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 111 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 111 G C 0.318 175.095 174.900 -0.205 0.000 0.982 111 G CA 0.142 45.141 45.100 -0.168 0.000 0.641 111 G HN 0.406 nan 8.290 nan 0.000 0.527 112 S N -0.313 115.227 115.700 -0.267 0.000 2.564 112 S HA 0.559 5.029 4.470 -0.001 0.000 0.278 112 S C 0.362 174.738 174.600 -0.372 0.000 1.333 112 S CA 0.048 58.069 58.200 -0.298 0.000 1.048 112 S CB 1.978 65.019 63.200 -0.265 0.000 0.900 112 S HN 0.817 nan 8.310 nan 0.000 0.505 113 V N 3.941 123.508 119.914 -0.578 0.000 2.656 113 V HA 0.555 4.674 4.120 -0.001 0.000 0.307 113 V C -0.411 175.285 176.094 -0.663 0.000 1.051 113 V CA -0.713 61.147 62.300 -0.733 0.000 0.893 113 V CB 1.750 32.824 31.823 -1.248 0.000 0.999 113 V HN 0.888 nan 8.190 nan 0.000 0.426 114 M N 5.335 124.695 119.600 -0.400 0.000 2.259 114 M HA 0.738 5.217 4.480 -0.001 0.000 0.304 114 M C -2.071 174.208 176.300 -0.036 0.000 1.019 114 M CA -0.408 54.767 55.300 -0.209 0.000 0.922 114 M CB 1.723 34.243 32.600 -0.134 0.000 1.600 114 M HN 0.628 nan 8.290 nan 0.000 0.433 115 F N 6.979 126.850 119.950 -0.132 0.000 2.557 115 F HA 0.627 5.154 4.527 -0.001 0.000 0.316 115 F C -1.783 174.019 175.800 0.004 0.000 1.141 115 F CA -1.286 56.698 58.000 -0.026 0.000 0.922 115 F CB 1.410 40.477 39.000 0.112 0.000 1.194 115 F HN 0.423 nan 8.300 nan 0.000 0.443 116 I N 7.724 128.049 120.570 -0.408 0.000 2.833 116 I HA 0.230 4.399 4.170 -0.001 0.000 0.286 116 I C -2.574 173.246 176.117 -0.496 0.000 1.287 116 I CA -2.203 58.859 61.300 -0.396 0.000 1.046 116 I CB 0.222 38.048 38.000 -0.290 0.000 1.612 116 I HN 0.273 nan 8.210 nan 0.000 0.585 117 P HA 0.151 nan 4.420 nan 0.000 0.265 117 P C 0.070 177.269 177.300 -0.167 0.000 1.222 117 P CA 0.074 62.902 63.100 -0.453 0.000 0.767 117 P CB 0.980 32.389 31.700 -0.485 0.000 0.801 118 A N 4.778 127.532 122.820 -0.111 0.000 2.409 118 A HA 0.295 4.614 4.320 -0.001 0.000 0.262 118 A C 0.199 177.700 177.584 -0.139 0.000 1.113 118 A CA -0.046 51.959 52.037 -0.054 0.000 0.790 118 A CB 0.102 19.082 19.000 -0.033 0.000 1.046 118 A HN 0.588 nan 8.150 nan 0.000 0.496 119 Q N 0.552 120.174 119.800 -0.297 0.000 2.389 119 Q HA 0.446 4.785 4.340 -0.001 0.000 0.277 119 Q C -0.792 174.925 176.000 -0.472 0.000 1.082 119 Q CA -0.713 54.862 55.803 -0.380 0.000 0.810 119 Q CB 2.929 31.401 28.738 -0.444 0.000 1.374 119 Q HN 0.806 nan 8.270 nan 0.000 0.422 120 R N 2.082 122.435 120.500 -0.244 0.000 2.338 120 R HA 0.548 4.887 4.340 -0.001 0.000 0.317 120 R C -1.635 174.634 176.300 -0.052 0.000 0.968 120 R CA -0.553 55.455 56.100 -0.153 0.000 0.849 120 R CB 0.745 31.003 30.300 -0.070 0.000 1.128 120 R HN 0.481 nan 8.270 nan 0.000 0.448 121 L N 2.951 124.203 121.223 0.048 0.000 2.356 121 L HA 0.464 4.803 4.340 -0.001 0.000 0.277 121 L C -1.237 175.771 176.870 0.230 0.000 0.996 121 L CA 0.000 54.949 54.840 0.181 0.000 0.822 121 L CB 2.384 44.661 42.059 0.363 0.000 1.256 121 L HN 0.556 nan 8.230 nan 0.000 0.413 122 S N 5.563 121.372 115.700 0.183 0.000 2.457 122 S HA 0.736 5.205 4.470 -0.001 0.000 0.289 122 S C -0.705 174.041 174.600 0.244 0.000 1.163 122 S CA -0.334 57.969 58.200 0.172 0.000 1.078 122 S CB 0.305 63.547 63.200 0.070 0.000 0.987 122 S HN 0.517 nan 8.310 nan 0.000 0.482 123 F N 0.036 119.992 119.950 0.010 0.000 2.629 123 F HA 0.684 5.211 4.527 -0.001 0.000 0.316 123 F C -0.778 175.022 175.800 0.000 0.000 1.081 123 F CA -1.682 56.316 58.000 -0.003 0.000 0.954 123 F CB 1.010 39.999 39.000 -0.019 0.000 1.337 123 F HN 0.254 nan 8.300 nan 0.000 0.474 124 M N 3.175 122.724 119.600 -0.084 0.000 2.307 124 M HA 0.334 4.813 4.480 -0.001 0.000 0.346 124 M C -0.789 175.335 176.300 -0.293 0.000 1.552 124 M CA 0.139 55.348 55.300 -0.152 0.000 1.116 124 M CB 0.338 32.936 32.600 -0.004 0.000 1.889 124 M HN 0.716 nan 8.290 nan 0.000 0.460 125 c N 3.872 122.270 118.600 -0.338 0.000 2.989 125 c HA 0.305 4.874 4.570 -0.001 0.000 0.397 125 c C -1.342 172.656 174.090 -0.153 0.000 1.022 125 c CA -0.992 55.171 56.329 -0.277 0.000 1.232 125 c CB 1.429 43.596 42.510 -0.572 0.000 1.638 125 c HN 0.868 nan 8.230 nan 0.000 0.534 126 D N 6.673 127.026 120.400 -0.080 0.000 2.380 126 D HA 0.380 5.019 4.640 -0.001 0.000 0.230 126 D C -1.335 174.928 176.300 -0.061 0.000 1.154 126 D CA -1.780 52.184 54.000 -0.060 0.000 0.859 126 D CB 1.514 42.288 40.800 -0.044 0.000 1.045 126 D HN 0.555 nan 8.370 nan 0.000 0.495 127 P HA 0.051 nan 4.420 nan 0.000 0.256 127 P C -0.162 177.090 177.300 -0.080 0.000 1.384 127 P CA -0.242 62.816 63.100 -0.070 0.000 0.879 127 P CB -0.123 31.571 31.700 -0.009 0.000 1.403 128 T N 1.061 115.576 114.554 -0.065 0.000 2.793 128 T HA 0.310 4.659 4.350 -0.001 0.000 0.289 128 T C 1.450 176.105 174.700 -0.074 0.000 0.956 128 T CA 1.517 63.586 62.100 -0.053 0.000 1.177 128 T CB -0.290 68.554 68.868 -0.040 0.000 0.897 128 T HN 0.385 nan 8.240 nan 0.000 0.533 129 G N 2.449 111.212 108.800 -0.061 0.000 2.159 129 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.227 129 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.227 129 G C 1.052 175.895 174.900 -0.096 0.000 0.986 129 G CA 0.129 45.187 45.100 -0.069 0.000 0.651 129 G HN 0.678 nan 8.290 nan 0.000 0.523 130 V N 1.564 121.414 119.914 -0.108 0.000 2.490 130 V HA -0.089 4.030 4.120 -0.001 0.000 0.250 130 V C 2.414 178.511 176.094 0.004 0.000 1.061 130 V CA 3.355 65.588 62.300 -0.111 0.000 1.064 130 V CB -0.296 31.501 31.823 -0.045 0.000 0.670 130 V HN 0.731 nan 8.190 nan 0.000 0.461 131 D N 0.204 120.615 120.400 0.018 0.000 2.371 131 D HA -0.022 4.617 4.640 -0.001 0.000 0.221 131 D C 1.141 177.443 176.300 0.002 0.000 0.986 131 D CA 0.732 54.746 54.000 0.023 0.000 0.899 131 D CB -0.309 40.504 40.800 0.022 0.000 0.902 131 D HN 0.618 nan 8.370 nan 0.000 0.530 132 S N -0.507 115.183 115.700 -0.016 0.000 2.669 132 S HA 0.178 4.647 4.470 -0.001 0.000 0.270 132 S C 1.025 175.614 174.600 -0.018 0.000 1.225 132 S CA -0.860 57.328 58.200 -0.020 0.000 0.991 132 S CB 1.631 64.814 63.200 -0.030 0.000 0.987 132 S HN 0.081 nan 8.310 nan 0.000 0.552 133 E N 0.162 120.352 120.200 -0.016 0.000 2.150 133 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 133 E C 1.539 178.127 176.600 -0.019 0.000 0.985 133 E CA 1.141 57.533 56.400 -0.013 0.000 0.814 133 E CB -0.100 29.593 29.700 -0.010 0.000 0.752 133 E HN 0.754 nan 8.360 nan 0.000 0.466 134 E N 0.011 120.194 120.200 -0.029 0.000 2.285 134 E HA -0.008 4.341 4.350 -0.001 0.000 0.194 134 E C 0.824 177.388 176.600 -0.060 0.000 0.997 134 E CA 0.800 57.178 56.400 -0.037 0.000 0.845 134 E CB -0.041 29.637 29.700 -0.037 0.000 0.782 134 E HN 0.306 nan 8.360 nan 0.000 0.491 135 G N -0.636 108.117 108.800 -0.077 0.000 2.569 135 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.259 135 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.259 135 G C -0.480 174.293 174.900 -0.213 0.000 1.263 135 G CA -0.166 44.846 45.100 -0.147 0.000 0.928 135 G HN 0.638 nan 8.290 nan 0.000 0.572 136 V N -0.605 119.084 119.914 -0.375 0.000 3.049 136 V HA 0.793 4.912 4.120 -0.001 0.000 0.309 136 V C -0.187 175.713 176.094 -0.323 0.000 1.148 136 V CA 0.365 62.448 62.300 -0.363 0.000 0.990 136 V CB 2.321 33.874 31.823 -0.450 0.000 1.039 136 V HN 1.458 nan 8.190 nan 0.000 0.430 137 T N 4.296 118.770 114.554 -0.133 0.000 2.797 137 T HA 0.616 4.965 4.350 -0.001 0.000 0.279 137 T C -0.746 173.994 174.700 0.068 0.000 0.991 137 T CA -0.220 61.879 62.100 -0.002 0.000 0.979 137 T CB 0.963 69.837 68.868 0.009 0.000 0.943 137 T HN 0.812 nan 8.240 nan 0.000 0.444 138 c N 2.370 121.092 118.600 0.202 0.000 2.779 138 c HA 1.001 5.570 4.570 -0.001 0.000 0.314 138 c C -0.213 174.033 174.090 0.260 0.000 1.231 138 c CA -0.487 55.999 56.329 0.263 0.000 1.652 138 c CB 1.335 44.079 42.510 0.390 0.000 2.198 138 c HN 1.065 nan 8.230 nan 0.000 0.483 139 A N 0.869 123.853 122.820 0.272 0.000 2.520 139 A HA 0.807 5.126 4.320 -0.001 0.000 0.298 139 A C -1.546 176.096 177.584 0.097 0.000 1.051 139 A CA -0.406 51.703 52.037 0.119 0.000 0.690 139 A CB 1.531 20.570 19.000 0.066 0.000 1.281 139 A HN 1.358 nan 8.150 nan 0.000 0.402 140 V N 2.309 122.142 119.914 -0.136 0.000 2.686 140 V HA 0.577 4.696 4.120 -0.001 0.000 0.306 140 V C -0.887 175.038 176.094 -0.282 0.000 1.065 140 V CA -0.729 61.415 62.300 -0.259 0.000 0.894 140 V CB 1.837 33.272 31.823 -0.647 0.000 1.004 140 V HN 0.893 nan 8.190 nan 0.000 0.424 141 K N 5.962 126.208 120.400 -0.257 0.000 2.205 141 K HA 0.572 4.891 4.320 -0.001 0.000 0.279 141 K C -1.389 174.789 176.600 -0.704 0.000 1.027 141 K CA -0.029 56.091 56.287 -0.277 0.000 0.932 141 K CB 1.327 33.770 32.500 -0.094 0.000 1.032 141 K HN 0.561 nan 8.250 nan 0.000 0.466 142 F N 0.413 120.118 119.950 -0.409 0.000 2.495 142 F HA 0.610 5.136 4.527 -0.001 0.000 0.327 142 F C 0.778 176.323 175.800 -0.425 0.000 1.103 142 F CA -0.389 57.378 58.000 -0.389 0.000 0.949 142 F CB 2.418 41.386 39.000 -0.054 0.000 1.142 142 F HN 0.661 nan 8.300 nan 0.000 0.457 143 G N 0.279 108.927 108.800 -0.252 0.000 2.488 143 G HA2 0.371 4.330 3.960 -0.001 0.000 0.301 143 G HA3 0.371 4.330 3.960 -0.001 0.000 0.301 143 G C -1.587 173.513 174.900 0.333 0.000 1.339 143 G CA -0.901 44.249 45.100 0.083 0.000 0.803 143 G HN 0.585 nan 8.290 nan 0.000 0.482 144 S N -0.450 115.474 115.700 0.374 0.000 2.549 144 S HA 0.086 4.555 4.470 -0.001 0.000 0.286 144 S C 1.066 175.984 174.600 0.530 0.000 1.314 144 S CA -0.012 58.444 58.200 0.428 0.000 1.062 144 S CB 0.209 63.655 63.200 0.410 0.000 0.865 144 S HN 0.561 nan 8.310 nan 0.000 0.498 145 W N 4.431 125.898 121.300 0.279 0.000 2.409 145 W HA -0.054 4.605 4.660 -0.002 0.000 0.299 145 W C 1.402 177.987 176.519 0.111 0.000 1.203 145 W CA 1.668 59.123 57.345 0.184 0.000 1.298 145 W CB -0.014 29.519 29.460 0.121 0.000 1.127 145 W HN 0.734 nan 8.180 nan 0.000 0.528 146 V N -3.500 116.494 119.914 0.134 0.000 3.612 146 V HA 0.242 4.361 4.120 -0.001 0.000 0.268 146 V C -0.380 175.633 176.094 -0.135 0.000 1.365 146 V CA -0.104 62.145 62.300 -0.085 0.000 1.044 146 V CB -0.819 30.929 31.823 -0.125 0.000 0.820 146 V HN -0.047 nan 8.190 nan 0.000 0.444 147 Y N 2.561 122.941 120.300 0.133 0.000 2.330 147 Y HA 0.696 5.245 4.550 -0.002 0.000 0.336 147 Y C 1.076 176.994 175.900 0.029 0.000 1.036 147 Y CA -0.078 58.078 58.100 0.093 0.000 1.125 147 Y CB 1.649 40.183 38.460 0.124 0.000 1.194 147 Y HN 0.291 nan 8.280 nan 0.000 0.469 148 S N 0.943 116.677 115.700 0.056 0.000 2.634 148 S HA 0.256 4.726 4.470 -0.001 0.000 0.261 148 S C 1.575 176.046 174.600 -0.216 0.000 1.271 148 S CA -0.217 57.767 58.200 -0.360 0.000 0.985 148 S CB 0.966 63.801 63.200 -0.608 0.000 0.968 148 S HN 0.950 nan 8.310 nan 0.000 0.568 149 G N 0.152 108.704 108.800 -0.413 0.000 2.485 149 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.221 149 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.221 149 G C 0.831 175.681 174.900 -0.084 0.000 1.115 149 G CA 0.537 45.483 45.100 -0.256 0.000 0.751 149 G HN 0.639 nan 8.290 nan 0.000 0.567 150 F N 0.657 120.527 119.950 -0.133 0.000 2.502 150 F HA 0.171 4.697 4.527 -0.001 0.000 0.298 150 F C 2.383 178.159 175.800 -0.040 0.000 1.111 150 F CA 0.676 58.633 58.000 -0.072 0.000 1.445 150 F CB 0.054 39.014 39.000 -0.066 0.000 1.081 150 F HN 0.244 nan 8.300 nan 0.000 0.558 151 E N -0.812 119.477 120.200 0.150 0.000 2.288 151 E HA 0.269 4.618 4.350 -0.001 0.000 0.200 151 E C 0.217 176.792 176.600 -0.042 0.000 0.880 151 E CA 0.365 56.805 56.400 0.066 0.000 0.971 151 E CB 0.702 30.512 29.700 0.183 0.000 0.954 151 E HN 0.049 nan 8.360 nan 0.000 0.489 152 I N 1.835 122.398 120.570 -0.011 0.000 2.382 152 I HA 0.260 4.429 4.170 -0.001 0.000 0.286 152 I C -0.963 175.167 176.117 0.022 0.000 1.002 152 I CA -0.864 60.426 61.300 -0.016 0.000 1.135 152 I CB 1.530 39.531 38.000 0.002 0.000 1.288 152 I HN -0.015 nan 8.210 nan 0.000 0.448 153 D N 6.961 127.375 120.400 0.024 0.000 2.175 153 D HA 0.534 5.173 4.640 -0.001 0.000 0.248 153 D C -0.875 175.451 176.300 0.043 0.000 1.047 153 D CA -0.117 53.899 54.000 0.027 0.000 0.883 153 D CB 1.496 42.313 40.800 0.029 0.000 1.180 153 D HN 0.302 nan 8.370 nan 0.000 0.438 154 L N 2.929 124.179 121.223 0.044 0.000 2.331 154 L HA 0.539 4.878 4.340 -0.001 0.000 0.275 154 L C 0.209 177.106 176.870 0.045 0.000 1.022 154 L CA -0.809 54.064 54.840 0.055 0.000 0.812 154 L CB 1.617 43.716 42.059 0.066 0.000 1.257 154 L HN 0.472 nan 8.230 nan 0.000 0.435 155 K N 0.341 120.768 120.400 0.045 0.000 2.533 155 K HA 0.741 5.060 4.320 -0.001 0.000 0.272 155 K C -1.211 175.406 176.600 0.028 0.000 0.985 155 K CA -0.722 55.586 56.287 0.035 0.000 0.876 155 K CB 2.303 34.822 32.500 0.032 0.000 1.452 155 K HN 0.552 nan 8.250 nan 0.000 0.439 156 T N -1.916 112.652 114.554 0.023 0.000 2.924 156 T HA 0.327 4.676 4.350 -0.001 0.000 0.291 156 T C -0.176 174.531 174.700 0.012 0.000 1.045 156 T CA -0.719 61.390 62.100 0.015 0.000 1.015 156 T CB 1.585 70.467 68.868 0.023 0.000 1.103 156 T HN 0.524 nan 8.240 nan 0.000 0.496 157 D N 0.318 120.722 120.400 0.006 0.000 2.240 157 D HA 0.139 4.778 4.640 -0.001 0.000 0.206 157 D C 0.733 177.037 176.300 0.006 0.000 0.963 157 D CA 0.975 54.978 54.000 0.005 0.000 0.863 157 D CB 0.555 41.355 40.800 0.000 0.000 0.973 157 D HN 0.662 nan 8.370 nan 0.000 0.501 158 T N -0.531 114.027 114.554 0.007 0.000 2.900 158 T HA 0.195 4.544 4.350 -0.001 0.000 0.303 158 T C -0.851 173.855 174.700 0.011 0.000 1.142 158 T CA -0.699 61.405 62.100 0.008 0.000 1.007 158 T CB 1.751 70.622 68.868 0.006 0.000 1.156 158 T HN -0.366 nan 8.240 nan 0.000 0.490 159 D N 1.644 122.050 120.400 0.010 0.000 2.340 159 D HA 0.108 4.748 4.640 -0.001 0.000 0.220 159 D C 0.230 176.532 176.300 0.003 0.000 1.039 159 D CA 0.368 54.373 54.000 0.009 0.000 0.866 159 D CB 0.367 41.172 40.800 0.008 0.000 0.913 159 D HN 0.343 nan 8.370 nan 0.000 0.523 160 Q N 0.945 120.746 119.800 0.003 0.000 2.314 160 Q HA 0.208 4.547 4.340 -0.001 0.000 0.257 160 Q C -0.036 175.964 176.000 -0.001 0.000 0.975 160 Q CA -0.407 55.395 55.803 -0.002 0.000 0.933 160 Q CB 1.846 30.583 28.738 -0.002 0.000 1.195 160 Q HN -0.042 nan 8.270 nan 0.000 0.426 161 V N 2.789 122.697 119.914 -0.010 0.000 2.673 161 V HA -0.111 4.008 4.120 -0.001 0.000 0.303 161 V C 0.606 176.695 176.094 -0.009 0.000 1.046 161 V CA 0.016 62.312 62.300 -0.007 0.000 1.126 161 V CB 0.559 32.357 31.823 -0.041 0.000 0.934 161 V HN 0.632 nan 8.190 nan 0.000 0.487 162 D N 4.222 124.616 120.400 -0.010 0.000 2.358 162 D HA 0.137 4.777 4.640 -0.001 0.000 0.258 162 D C 0.433 176.733 176.300 -0.001 0.000 1.223 162 D CA 0.273 54.265 54.000 -0.012 0.000 0.886 162 D CB 0.713 41.495 40.800 -0.030 0.000 1.120 162 D HN 0.461 nan 8.370 nan 0.000 0.482 163 L N 2.890 124.125 121.223 0.021 0.000 2.808 163 L HA 0.049 4.388 4.340 -0.001 0.000 0.246 163 L C 1.973 178.900 176.870 0.095 0.000 1.153 163 L CA -0.065 54.812 54.840 0.060 0.000 0.956 163 L CB 0.090 42.156 42.059 0.011 0.000 1.270 163 L HN 0.367 nan 8.230 nan 0.000 0.528 164 S N -2.076 113.664 115.700 0.066 0.000 2.515 164 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 164 S C 1.491 176.145 174.600 0.091 0.000 0.987 164 S CA 0.768 59.011 58.200 0.071 0.000 0.936 164 S CB -0.006 63.226 63.200 0.053 0.000 0.766 164 S HN 0.263 nan 8.310 nan 0.000 0.528 165 S N 0.063 115.823 115.700 0.100 0.000 2.593 165 S HA 0.327 4.796 4.470 -0.001 0.000 0.236 165 S C -0.312 174.364 174.600 0.127 0.000 0.991 165 S CA -0.726 57.537 58.200 0.104 0.000 0.963 165 S CB -0.221 63.034 63.200 0.090 0.000 0.865 165 S HN 0.635 nan 8.310 nan 0.000 0.488 166 Y N 2.835 123.171 120.300 0.060 0.000 2.632 166 Y HA 0.100 4.649 4.550 -0.001 0.000 0.329 166 Y C 0.137 176.121 175.900 0.142 0.000 1.174 166 Y CA -0.718 57.434 58.100 0.086 0.000 1.469 166 Y CB 0.078 38.573 38.460 0.058 0.000 1.242 166 Y HN 0.276 nan 8.280 nan 0.000 0.540 167 Y N 6.302 126.305 120.300 -0.494 0.000 2.745 167 Y HA 0.126 4.675 4.550 -0.001 0.000 0.335 167 Y C 0.939 176.783 175.900 -0.093 0.000 1.212 167 Y CA -0.370 57.562 58.100 -0.280 0.000 1.535 167 Y CB 0.373 38.625 38.460 -0.347 0.000 1.220 167 Y HN 0.782 nan 8.280 nan 0.000 0.531 168 A N 3.642 126.380 122.820 -0.136 0.000 2.067 168 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 168 A C 1.756 179.120 177.584 -0.366 0.000 1.158 168 A CA 1.533 53.484 52.037 -0.142 0.000 0.661 168 A CB -0.238 18.735 19.000 -0.045 0.000 0.801 168 A HN 0.630 nan 8.150 nan 0.000 0.452 169 S N -0.346 114.783 115.700 -0.952 0.000 2.601 169 S HA 0.209 4.678 4.470 -0.001 0.000 0.244 169 S C 0.596 174.697 174.600 -0.832 0.000 1.001 169 S CA 0.034 57.763 58.200 -0.786 0.000 0.984 169 S CB -0.083 62.792 63.200 -0.543 0.000 0.842 169 S HN 0.528 nan 8.310 nan 0.000 0.474 170 S N 1.853 117.083 115.700 -0.782 0.000 2.559 170 S HA 0.050 4.519 4.470 -0.001 0.000 0.282 170 S C 1.391 175.934 174.600 -0.095 0.000 1.336 170 S CA -0.141 57.966 58.200 -0.156 0.000 1.037 170 S CB 0.416 63.656 63.200 0.068 0.000 0.853 170 S HN 0.182 nan 8.310 nan 0.000 0.523 171 K N 1.973 122.321 120.400 -0.085 0.000 2.280 171 K HA -0.033 4.287 4.320 -0.001 0.000 0.202 171 K C -0.366 175.876 176.600 -0.597 0.000 1.047 171 K CA 1.175 57.240 56.287 -0.370 0.000 0.942 171 K CB -0.353 31.834 32.500 -0.521 0.000 0.739 171 K HN 0.652 nan 8.250 nan 0.000 0.457 172 Y N 0.407 120.806 120.300 0.165 0.000 2.350 172 Y HA 0.284 4.833 4.550 -0.002 0.000 0.338 172 Y C 0.151 176.193 175.900 0.236 0.000 0.961 172 Y CA -1.229 57.009 58.100 0.229 0.000 1.100 172 Y CB 1.555 40.187 38.460 0.285 0.000 1.179 172 Y HN -0.102 nan 8.280 nan 0.000 0.454 173 E N 3.634 124.001 120.200 0.278 0.000 2.249 173 E HA 0.367 4.716 4.350 -0.001 0.000 0.280 173 E C -0.940 175.712 176.600 0.086 0.000 1.016 173 E CA -0.621 55.864 56.400 0.143 0.000 0.830 173 E CB 0.771 30.524 29.700 0.088 0.000 1.081 173 E HN 0.484 nan 8.360 nan 0.000 0.395 174 I N 6.478 126.957 120.570 -0.151 0.000 2.352 174 I HA 0.031 4.200 4.170 -0.001 0.000 0.290 174 I C 1.022 177.097 176.117 -0.069 0.000 1.036 174 I CA 0.135 61.333 61.300 -0.170 0.000 1.336 174 I CB 0.955 38.676 38.000 -0.466 0.000 1.407 174 I HN 0.776 nan 8.210 nan 0.000 0.497 175 L N 3.820 125.044 121.223 0.002 0.000 2.298 175 L HA 0.139 4.478 4.340 -0.001 0.000 0.209 175 L C 0.819 177.681 176.870 -0.012 0.000 1.084 175 L CA 0.646 55.485 54.840 -0.001 0.000 0.816 175 L CB 0.055 42.121 42.059 0.013 0.000 0.967 175 L HN 0.662 nan 8.230 nan 0.000 0.460 176 S N -0.637 115.057 115.700 -0.010 0.000 2.560 176 S HA 0.727 5.196 4.470 -0.001 0.000 0.283 176 S C -1.701 172.888 174.600 -0.018 0.000 1.141 176 S CA -0.330 57.862 58.200 -0.013 0.000 0.902 176 S CB 1.713 64.912 63.200 -0.001 0.000 1.104 176 S HN 0.101 nan 8.310 nan 0.000 0.454 177 A N 3.026 125.824 122.820 -0.035 0.000 2.442 177 A HA 0.771 5.090 4.320 -0.001 0.000 0.284 177 A C -0.239 177.317 177.584 -0.047 0.000 1.058 177 A CA -0.343 51.664 52.037 -0.050 0.000 0.738 177 A CB 1.096 20.049 19.000 -0.078 0.000 1.242 177 A HN 1.182 nan 8.150 nan 0.000 0.421 178 T N -0.172 114.353 114.554 -0.049 0.000 2.924 178 T HA 0.747 5.097 4.350 -0.001 0.000 0.291 178 T C -0.657 174.008 174.700 -0.058 0.000 1.045 178 T CA -0.666 61.411 62.100 -0.038 0.000 1.015 178 T CB 1.646 70.503 68.868 -0.019 0.000 1.103 178 T HN 0.924 nan 8.240 nan 0.000 0.496 179 Q N 0.639 120.423 119.800 -0.027 0.000 2.414 179 Q HA 0.512 4.851 4.340 -0.001 0.000 0.256 179 Q C -1.527 174.484 176.000 0.018 0.000 0.974 179 Q CA -0.809 54.989 55.803 -0.009 0.000 0.723 179 Q CB 1.220 29.993 28.738 0.058 0.000 1.281 179 Q HN 0.608 nan 8.270 nan 0.000 0.470 180 T N 2.113 116.677 114.554 0.015 0.000 2.792 180 T HA 0.369 4.719 4.350 -0.001 0.000 0.280 180 T C -0.428 174.293 174.700 0.034 0.000 0.990 180 T CA -0.702 61.411 62.100 0.022 0.000 0.960 180 T CB 1.527 70.405 68.868 0.016 0.000 0.939 180 T HN 0.541 nan 8.240 nan 0.000 0.439 181 R N 2.692 123.213 120.500 0.035 0.000 2.522 181 R HA 0.126 4.465 4.340 -0.001 0.000 0.284 181 R C -0.394 175.927 176.300 0.035 0.000 1.032 181 R CA 0.351 56.474 56.100 0.038 0.000 1.049 181 R CB 0.344 30.664 30.300 0.032 0.000 0.956 181 R HN 0.623 nan 8.270 nan 0.000 0.422 182 Q N 2.576 122.400 119.800 0.039 0.000 2.365 182 Q HA 0.427 4.766 4.340 -0.001 0.000 0.269 182 Q C -1.325 174.687 176.000 0.020 0.000 1.061 182 Q CA -1.059 54.766 55.803 0.037 0.000 0.816 182 Q CB 3.017 31.786 28.738 0.051 0.000 1.325 182 Q HN 0.347 nan 8.270 nan 0.000 0.446 183 V N 2.070 121.985 119.914 0.002 0.000 2.448 183 V HA 0.373 4.492 4.120 -0.001 0.000 0.295 183 V C -0.595 175.458 176.094 -0.070 0.000 1.025 183 V CA -0.616 61.648 62.300 -0.059 0.000 0.859 183 V CB 1.643 33.434 31.823 -0.054 0.000 0.988 183 V HN 0.709 nan 8.190 nan 0.000 0.431 184 Q N 2.032 121.728 119.800 -0.173 0.000 2.377 184 Q HA 0.597 4.937 4.340 -0.001 0.000 0.271 184 Q C -1.629 174.115 176.000 -0.427 0.000 1.077 184 Q CA -0.797 54.904 55.803 -0.170 0.000 0.820 184 Q CB 2.215 30.873 28.738 -0.133 0.000 1.347 184 Q HN 0.867 nan 8.270 nan 0.000 0.444 185 H N 1.503 120.486 119.070 -0.144 0.000 2.727 185 H HA 0.321 4.876 4.556 -0.002 0.000 0.330 185 H C -1.177 174.108 175.328 -0.072 0.000 0.986 185 H CA -0.379 55.584 56.048 -0.142 0.000 1.251 185 H CB 0.637 30.365 29.762 -0.057 0.000 1.493 185 H HN 0.459 nan 8.280 nan 0.000 0.515 186 Y N 0.212 120.567 120.300 0.091 0.000 2.436 186 Y HA 0.533 5.083 4.550 -0.001 0.000 0.336 186 Y C 0.895 176.819 175.900 0.040 0.000 1.318 186 Y CA -1.179 56.925 58.100 0.006 0.000 1.493 186 Y CB 0.525 38.915 38.460 -0.117 0.000 1.547 186 Y HN 0.456 nan 8.280 nan 0.000 0.549 191 E N 3.745 123.930 120.200 -0.025 0.000 2.319 191 E HA 0.451 4.800 4.350 -0.001 0.000 0.268 191 E C -2.429 173.832 176.600 -0.564 0.000 1.050 191 E CA -1.817 54.313 56.400 -0.449 0.000 0.878 191 E CB 1.346 30.685 29.700 -0.602 0.000 1.066 191 E HN 0.099 nan 8.360 nan 0.000 0.406 192 P HA 0.078 nan 4.420 nan 0.000 0.275 192 P C -1.387 175.382 177.300 -0.886 0.000 1.228 192 P CA -0.021 62.556 63.100 -0.872 0.000 0.786 192 P CB 0.228 31.532 31.700 -0.660 0.000 0.927 193 Y N 1.581 121.552 120.300 -0.548 0.000 2.376 193 Y HA 0.384 4.934 4.550 -0.001 0.000 0.340 193 Y C 0.459 176.228 175.900 -0.218 0.000 0.965 193 Y CA -0.798 57.092 58.100 -0.349 0.000 1.078 193 Y CB 1.548 39.733 38.460 -0.458 0.000 1.193 193 Y HN 0.130 nan 8.280 nan 0.000 0.452 194 I N 3.322 123.903 120.570 0.018 0.000 2.493 194 I HA 0.405 4.574 4.170 -0.001 0.000 0.298 194 I C -0.595 175.598 176.117 0.128 0.000 0.998 194 I CA -1.045 60.276 61.300 0.035 0.000 1.137 194 I CB 1.414 39.417 38.000 0.005 0.000 1.310 194 I HN 0.740 nan 8.210 nan 0.000 0.445 195 D N 3.560 124.023 120.400 0.106 0.000 2.579 195 D HA 0.593 5.232 4.640 -0.001 0.000 0.257 195 D C -1.442 174.901 176.300 0.072 0.000 1.176 195 D CA -0.610 53.446 54.000 0.093 0.000 0.914 195 D CB 2.036 42.894 40.800 0.096 0.000 1.431 195 D HN 0.117 nan 8.370 nan 0.000 0.454 196 V N 1.243 121.206 119.914 0.083 0.000 2.357 196 V HA 0.429 4.548 4.120 -0.001 0.000 0.284 196 V C -0.543 175.608 176.094 0.095 0.000 1.018 196 V CA -0.831 61.528 62.300 0.098 0.000 0.841 196 V CB 0.998 32.905 31.823 0.140 0.000 0.991 196 V HN 0.624 nan 8.190 nan 0.000 0.437 197 N N 4.215 122.942 118.700 0.044 0.000 2.420 197 N HA 0.297 5.037 4.740 -0.001 0.000 0.249 197 N C -0.835 174.649 175.510 -0.044 0.000 1.033 197 N CA -0.389 52.667 53.050 0.009 0.000 0.944 197 N CB 1.221 39.716 38.487 0.014 0.000 1.113 197 N HN 0.589 nan 8.380 nan 0.000 0.502 198 L N 5.367 126.526 121.223 -0.106 0.000 2.283 198 L HA 0.419 4.759 4.340 -0.001 0.000 0.287 198 L C -1.161 175.609 176.870 -0.166 0.000 1.073 198 L CA -0.354 54.334 54.840 -0.252 0.000 0.822 198 L CB 0.581 42.323 42.059 -0.528 0.000 1.186 198 L HN 0.273 nan 8.230 nan 0.000 0.436 199 V N 6.243 126.095 119.914 -0.104 0.000 2.357 199 V HA 0.495 4.614 4.120 -0.001 0.000 0.284 199 V C -0.267 175.817 176.094 -0.017 0.000 1.018 199 V CA -0.628 61.654 62.300 -0.030 0.000 0.841 199 V CB 1.562 33.381 31.823 -0.006 0.000 0.991 199 V HN 0.476 nan 8.190 nan 0.000 0.437 200 V N 4.929 124.871 119.914 0.047 0.000 2.487 200 V HA 0.505 4.624 4.120 -0.001 0.000 0.298 200 V C -0.146 176.088 176.094 0.233 0.000 1.028 200 V CA -0.888 61.469 62.300 0.097 0.000 0.860 200 V CB 1.934 33.792 31.823 0.058 0.000 0.991 200 V HN 0.857 nan 8.190 nan 0.000 0.427 201 K N 5.282 125.788 120.400 0.177 0.000 2.274 201 K HA 0.755 5.074 4.320 -0.001 0.000 0.262 201 K C -1.262 175.475 176.600 0.229 0.000 0.961 201 K CA -0.437 55.939 56.287 0.147 0.000 0.833 201 K CB 1.280 33.803 32.500 0.039 0.000 1.102 201 K HN 0.628 nan 8.250 nan 0.000 0.436 202 F N 1.088 121.037 119.950 -0.002 0.000 2.685 202 F HA 0.645 5.172 4.527 -0.001 0.000 0.315 202 F C -1.367 174.474 175.800 0.068 0.000 1.126 202 F CA -1.230 56.783 58.000 0.022 0.000 0.950 202 F CB 1.164 40.181 39.000 0.029 0.000 1.360 202 F HN 0.538 nan 8.300 nan 0.000 0.469 203 R N 0.037 120.682 120.500 0.240 0.000 2.710 203 R HA 0.455 4.794 4.340 -0.001 0.000 0.270 203 R C -1.735 174.753 176.300 0.313 0.000 1.021 203 R CA -1.024 55.171 56.100 0.159 0.000 0.889 203 R CB 1.684 32.012 30.300 0.046 0.000 1.243 203 R HN 0.773 nan 8.270 nan 0.000 0.464 204 E N 1.894 122.227 120.200 0.222 0.000 2.465 204 E HA -0.033 4.317 4.350 -0.001 0.000 0.260 204 E C -0.126 176.476 176.600 0.003 0.000 0.980 204 E CA 0.186 56.609 56.400 0.039 0.000 0.927 204 E CB 0.843 30.546 29.700 0.005 0.000 0.934 204 E HN 0.268 nan 8.360 nan 0.000 0.459 205 R N 0.000 120.466 120.500 -0.057 0.000 2.786 205 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 205 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 205 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535