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 2pgz_1_D DATA FIRST_RESID -8 DATA SEQUENCE DYKDDDDKLH SQANLMRLKS DLFNRSXXYP GPTKDDPLTV TLGFTLQDIV DATA SEQUENCE KADSSTNEVD LVYYEQQRWK LNSLMWDPNE YGNITDFRTS AADIWTPDIT DATA SEQUENCE AYSSTRPVQV LSPQIAVVTH DGSVMFIPAQ RLSFMcDPTG VDSEEGATcA DATA SEQUENCE VKFGSWVYSG FEIDLKTDTD QVDLSSYYAS SKYEILSATQ TRQVQHYSCC DATA SEQUENCE PEPYIDVNLV VKFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 D HA 0.000 nan 4.640 nan 0.000 0.175 -8 D C 0.000 176.262 176.300 -0.064 0.000 2.045 -8 D CA 0.000 53.919 54.000 -0.134 0.000 0.868 -8 D CB 0.000 40.722 40.800 -0.129 0.000 0.688 -7 Y N 0.149 120.436 120.300 -0.022 0.000 2.139 -7 Y HA -0.157 4.393 4.550 0.000 0.000 0.282 -7 Y C 2.557 178.432 175.900 -0.042 0.000 1.179 -7 Y CA 2.063 60.146 58.100 -0.029 0.000 1.161 -7 Y CB -0.856 37.592 38.460 -0.020 0.000 0.970 -7 Y HN 0.537 nan 8.280 nan 0.000 0.511 -6 K N 0.585 121.052 120.400 0.111 0.000 2.032 -6 K HA -0.185 4.134 4.320 -0.000 0.000 0.209 -6 K C 1.579 178.177 176.600 -0.003 0.000 1.048 -6 K CA 2.189 58.501 56.287 0.042 0.000 0.927 -6 K CB -0.500 32.022 32.500 0.036 0.000 0.712 -6 K HN 0.186 nan 8.250 nan 0.000 0.441 -5 D N 0.747 121.145 120.400 -0.003 0.000 2.117 -5 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 -5 D C 1.463 177.744 176.300 -0.031 0.000 0.987 -5 D CA 1.305 55.294 54.000 -0.017 0.000 0.829 -5 D CB -0.339 40.451 40.800 -0.016 0.000 0.961 -5 D HN 0.338 nan 8.370 nan 0.000 0.460 -4 D N 0.944 121.336 120.400 -0.013 0.000 2.104 -4 D HA -0.135 4.504 4.640 -0.000 0.000 0.194 -4 D C 1.568 177.818 176.300 -0.083 0.000 0.994 -4 D CA 0.897 54.887 54.000 -0.017 0.000 0.830 -4 D CB -0.299 40.527 40.800 0.042 0.000 0.959 -4 D HN 0.186 nan 8.370 nan 0.000 0.452 -3 D N 0.732 121.053 120.400 -0.132 0.000 2.117 -3 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 -3 D C 1.547 177.502 176.300 -0.576 0.000 0.987 -3 D CA 0.787 54.574 54.000 -0.355 0.000 0.829 -3 D CB -0.299 40.312 40.800 -0.315 0.000 0.961 -3 D HN 0.148 nan 8.370 nan 0.000 0.460 -2 D N 0.770 120.996 120.400 -0.290 0.000 2.123 -2 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 -2 D C 1.941 178.193 176.300 -0.081 0.000 0.992 -2 D CA 0.930 54.844 54.000 -0.142 0.000 0.833 -2 D CB -0.089 40.692 40.800 -0.033 0.000 0.954 -2 D HN 0.281 nan 8.370 nan 0.000 0.455 -1 K N -0.159 120.195 120.400 -0.075 0.000 2.097 -1 K HA -0.074 4.245 4.320 -0.000 0.000 0.205 -1 K C 2.059 178.643 176.600 -0.026 0.000 1.050 -1 K CA 0.253 56.522 56.287 -0.031 0.000 0.938 -1 K CB -0.119 32.367 32.500 -0.023 0.000 0.718 -1 K HN 0.042 nan 8.250 nan 0.000 0.442 0 L N 1.126 122.307 121.223 -0.070 0.000 2.046 0 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 0 L C 2.032 178.938 176.870 0.059 0.000 1.077 0 L CA 1.819 56.642 54.840 -0.030 0.000 0.747 0 L CB -0.635 41.387 42.059 -0.062 0.000 0.896 0 L HN 0.263 nan 8.230 nan 0.000 0.432 1 H N -1.727 117.344 119.070 0.002 0.000 2.352 1 H HA -0.158 4.398 4.556 -0.001 0.000 0.299 1 H C 2.384 177.712 175.328 -0.001 0.000 1.097 1 H CA 1.278 57.325 56.048 -0.001 0.000 1.311 1 H CB -0.044 29.719 29.762 0.002 0.000 1.377 1 H HN 0.491 nan 8.280 nan 0.000 0.504 2 S N 0.888 116.663 115.700 0.126 0.000 2.368 2 S HA -0.234 4.235 4.470 -0.000 0.000 0.225 2 S C 1.999 176.620 174.600 0.036 0.000 1.030 2 S CA 1.305 59.548 58.200 0.071 0.000 0.999 2 S CB -0.254 62.977 63.200 0.052 0.000 0.844 2 S HN 0.475 nan 8.310 nan 0.000 0.459 3 Q N 1.185 121.002 119.800 0.029 0.000 2.050 3 Q HA 0.042 4.381 4.340 -0.000 0.000 0.202 3 Q C 2.685 178.681 176.000 -0.008 0.000 0.980 3 Q CA 1.458 57.264 55.803 0.004 0.000 0.840 3 Q CB -0.579 28.163 28.738 0.006 0.000 0.898 3 Q HN 0.774 nan 8.270 nan 0.000 0.424 4 A N 1.492 124.323 122.820 0.018 0.000 1.902 4 A HA -0.225 4.094 4.320 -0.000 0.000 0.217 4 A C 1.788 179.364 177.584 -0.013 0.000 1.181 4 A CA 1.598 53.638 52.037 0.006 0.000 0.623 4 A CB -0.553 18.467 19.000 0.032 0.000 0.818 4 A HN 0.303 nan 8.150 nan 0.000 0.443 5 N N -0.301 118.403 118.700 0.007 0.000 2.166 5 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 5 N C 1.583 177.058 175.510 -0.058 0.000 1.019 5 N CA 1.491 54.552 53.050 0.019 0.000 0.856 5 N CB -0.484 38.035 38.487 0.054 0.000 0.993 5 N HN 0.421 nan 8.380 nan 0.000 0.426 6 L N 0.907 122.065 121.223 -0.109 0.000 2.072 6 L HA 0.033 4.372 4.340 -0.000 0.000 0.205 6 L C 2.063 178.743 176.870 -0.317 0.000 1.079 6 L CA 1.334 56.027 54.840 -0.245 0.000 0.752 6 L CB -0.549 41.409 42.059 -0.168 0.000 0.906 6 L HN 0.021 nan 8.230 nan 0.000 0.436 7 M N -0.636 118.849 119.600 -0.191 0.000 2.117 7 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 7 M C 2.456 178.636 176.300 -0.200 0.000 1.065 7 M CA 1.702 56.896 55.300 -0.177 0.000 1.114 7 M CB -1.282 31.263 32.600 -0.093 0.000 1.361 7 M HN 0.331 nan 8.290 nan 0.000 0.408 8 R N 0.474 120.888 120.500 -0.144 0.000 2.081 8 R HA -0.182 4.157 4.340 -0.000 0.000 0.235 8 R C 2.254 178.441 176.300 -0.188 0.000 1.131 8 R CA 1.362 57.407 56.100 -0.092 0.000 0.960 8 R CB -0.416 29.890 30.300 0.010 0.000 0.856 8 R HN 0.260 nan 8.270 nan 0.000 0.436 9 L N 1.444 122.433 121.223 -0.390 0.000 1.989 9 L HA -0.167 4.172 4.340 -0.000 0.000 0.211 9 L C 1.812 178.132 176.870 -0.918 0.000 1.071 9 L CA 1.953 56.238 54.840 -0.925 0.000 0.749 9 L CB -0.360 40.886 42.059 -1.355 0.000 0.890 9 L HN 0.102 nan 8.230 nan 0.000 0.431 10 K N -0.931 118.919 120.400 -0.917 0.000 2.097 10 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 10 K C 2.345 178.535 176.600 -0.683 0.000 1.049 10 K CA 1.435 57.097 56.287 -1.041 0.000 0.933 10 K CB -0.373 31.695 32.500 -0.718 0.000 0.717 10 K HN 0.465 nan 8.250 nan 0.000 0.442 11 S N 1.426 116.905 115.700 -0.370 0.000 2.348 11 S HA -0.180 4.290 4.470 -0.000 0.000 0.221 11 S C 1.529 176.031 174.600 -0.162 0.000 1.033 11 S CA 1.631 59.725 58.200 -0.178 0.000 1.010 11 S CB -0.271 62.865 63.200 -0.106 0.000 0.891 11 S HN 0.169 nan 8.310 nan 0.000 0.442 12 D N 1.159 121.445 120.400 -0.190 0.000 2.149 12 D HA -0.063 4.576 4.640 -0.000 0.000 0.198 12 D C 1.933 178.155 176.300 -0.129 0.000 0.990 12 D CA 1.072 55.008 54.000 -0.107 0.000 0.839 12 D CB -0.350 40.438 40.800 -0.020 0.000 0.948 12 D HN 0.407 nan 8.370 nan 0.000 0.460 13 L N -0.744 120.293 121.223 -0.309 0.000 2.095 13 L HA -0.074 4.265 4.340 -0.000 0.000 0.204 13 L C 2.018 178.880 176.870 -0.013 0.000 1.080 13 L CA 0.599 55.290 54.840 -0.249 0.000 0.759 13 L CB -0.117 41.635 42.059 -0.512 0.000 0.914 13 L HN -0.034 nan 8.230 nan 0.000 0.439 14 F N 0.073 120.017 119.950 -0.009 0.000 2.202 14 F HA -0.008 4.518 4.527 -0.001 0.000 0.279 14 F C 2.329 178.145 175.800 0.028 0.000 1.077 14 F CA 0.633 58.648 58.000 0.026 0.000 1.193 14 F CB -1.196 37.814 39.000 0.016 0.000 1.090 14 F HN 0.158 nan 8.300 nan 0.000 0.516 15 N N 0.216 119.042 118.700 0.210 0.000 2.398 15 N HA -0.019 4.720 4.740 -0.000 0.000 0.188 15 N C 1.059 176.616 175.510 0.078 0.000 1.122 15 N CA 0.195 53.319 53.050 0.123 0.000 0.866 15 N CB 0.032 38.576 38.487 0.095 0.000 0.970 15 N HN 0.235 nan 8.380 nan 0.000 0.462 16 R N 0.383 120.922 120.500 0.065 0.000 2.468 16 R HA 0.301 4.640 4.340 -0.000 0.000 0.280 16 R C -0.336 176.002 176.300 0.064 0.000 0.963 16 R CA 0.011 56.140 56.100 0.049 0.000 1.083 16 R CB 0.839 31.155 30.300 0.027 0.000 1.200 16 R HN 0.101 nan 8.270 nan 0.000 0.541 21 P HA 0.363 nan 4.420 nan 0.000 0.249 21 P C 0.408 177.356 177.300 -0.587 0.000 1.229 21 P CA 1.251 64.137 63.100 -0.357 0.000 0.788 21 P CB 0.240 31.807 31.700 -0.221 0.000 1.072 22 G N 1.412 109.302 108.800 -1.516 0.000 2.663 22 G HA2 -0.078 3.881 3.960 -0.000 0.000 0.686 22 G HA3 -0.078 3.881 3.960 -0.000 0.000 0.686 22 G C -3.193 171.040 174.900 -1.112 0.000 1.288 22 G CA -0.830 43.370 45.100 -1.502 0.000 0.836 22 G HN 0.085 nan 8.290 nan 0.000 0.584 23 P HA 0.440 nan 4.420 nan 0.000 0.272 23 P C 0.378 177.554 177.300 -0.208 0.000 1.230 23 P CA 0.699 63.549 63.100 -0.416 0.000 0.788 23 P CB 1.135 32.568 31.700 -0.444 0.000 0.949 24 T N -2.743 111.754 114.554 -0.094 0.000 2.838 24 T HA 0.308 4.658 4.350 -0.000 0.000 0.292 24 T C 0.996 175.699 174.700 0.005 0.000 1.113 24 T CA -0.864 61.231 62.100 -0.007 0.000 1.008 24 T CB 1.592 70.445 68.868 -0.024 0.000 1.259 24 T HN 0.243 nan 8.240 nan 0.000 0.520 25 K N -0.143 120.265 120.400 0.013 0.000 2.209 25 K HA -0.113 4.206 4.320 -0.000 0.000 0.204 25 K C 0.779 177.342 176.600 -0.062 0.000 1.048 25 K CA 1.537 57.802 56.287 -0.037 0.000 0.940 25 K CB -0.196 32.232 32.500 -0.120 0.000 0.729 25 K HN 0.549 nan 8.250 nan 0.000 0.451 26 D N -0.004 120.369 120.400 -0.046 0.000 2.354 26 D HA -0.054 4.585 4.640 -0.000 0.000 0.209 26 D C -0.049 176.235 176.300 -0.026 0.000 1.015 26 D CA 0.702 54.677 54.000 -0.042 0.000 0.867 26 D CB 0.336 41.115 40.800 -0.036 0.000 0.933 26 D HN 0.109 nan 8.370 nan 0.000 0.520 27 D N 0.566 120.953 120.400 -0.023 0.000 2.849 27 D HA 0.143 4.782 4.640 -0.000 0.000 0.314 27 D C -2.648 173.640 176.300 -0.021 0.000 1.210 27 D CA -1.770 52.222 54.000 -0.013 0.000 0.756 27 D CB 1.180 41.979 40.800 -0.001 0.000 1.222 27 D HN -0.097 nan 8.370 nan 0.000 0.521 28 P HA 0.245 nan 4.420 nan 0.000 0.274 28 P C -0.697 176.592 177.300 -0.018 0.000 1.231 28 P CA -0.723 62.367 63.100 -0.016 0.000 0.790 28 P CB 1.463 33.170 31.700 0.012 0.000 0.951 29 L N 1.725 122.927 121.223 -0.034 0.000 2.341 29 L HA 0.469 4.809 4.340 -0.000 0.000 0.278 29 L C -0.414 176.476 176.870 0.034 0.000 1.005 29 L CA -0.046 54.787 54.840 -0.010 0.000 0.818 29 L CB 1.800 43.816 42.059 -0.071 0.000 1.259 29 L HN 0.247 nan 8.230 nan 0.000 0.418 30 T N 4.314 118.909 114.554 0.068 0.000 2.743 30 T HA 0.500 4.849 4.350 -0.000 0.000 0.292 30 T C -0.492 174.293 174.700 0.141 0.000 0.972 30 T CA -0.298 61.854 62.100 0.087 0.000 0.967 30 T CB 0.918 69.827 68.868 0.068 0.000 0.926 30 T HN 0.337 nan 8.240 nan 0.000 0.459 31 V N 4.577 124.577 119.914 0.144 0.000 2.383 31 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 31 V C 0.679 176.857 176.094 0.139 0.000 1.036 31 V CA -0.700 61.716 62.300 0.193 0.000 0.889 31 V CB 1.393 33.310 31.823 0.156 0.000 0.985 31 V HN 0.895 nan 8.190 nan 0.000 0.459 32 T N 7.192 121.830 114.554 0.140 0.000 2.817 32 T HA 0.598 4.948 4.350 -0.000 0.000 0.293 32 T C -0.226 174.495 174.700 0.035 0.000 0.964 32 T CA -0.114 62.029 62.100 0.072 0.000 1.085 32 T CB 0.449 69.347 68.868 0.049 0.000 0.921 32 T HN 0.348 nan 8.240 nan 0.000 0.502 33 L N 2.347 123.559 121.223 -0.019 0.000 2.346 33 L HA 0.841 5.181 4.340 -0.000 0.000 0.274 33 L C 0.507 177.267 176.870 -0.182 0.000 1.007 33 L CA -0.872 53.882 54.840 -0.143 0.000 0.818 33 L CB 2.117 44.084 42.059 -0.154 0.000 1.284 33 L HN 0.787 nan 8.230 nan 0.000 0.424 34 G N 1.376 109.967 108.800 -0.348 0.000 2.719 34 G HA2 0.673 4.633 3.960 -0.000 0.000 0.298 34 G HA3 0.673 4.633 3.960 -0.000 0.000 0.298 34 G C -1.750 172.853 174.900 -0.496 0.000 1.411 34 G CA -0.341 44.604 45.100 -0.258 0.000 0.991 34 G HN 0.226 nan 8.290 nan 0.000 0.509 35 F N 0.472 120.339 119.950 -0.138 0.000 2.480 35 F HA 0.587 5.114 4.527 -0.000 0.000 0.329 35 F C 0.598 176.356 175.800 -0.070 0.000 1.091 35 F CA -0.584 57.323 58.000 -0.155 0.000 0.972 35 F CB 2.953 41.768 39.000 -0.308 0.000 1.150 35 F HN 0.222 nan 8.300 nan 0.000 0.467 36 T N 4.543 119.180 114.554 0.138 0.000 2.842 36 T HA 0.325 4.675 4.350 -0.000 0.000 0.308 36 T C -0.841 173.873 174.700 0.023 0.000 1.041 36 T CA -0.397 61.732 62.100 0.048 0.000 0.964 36 T CB 0.539 69.408 68.868 0.002 0.000 0.972 36 T HN 0.310 nan 8.240 nan 0.000 0.460 37 L N 3.936 125.207 121.223 0.080 0.000 2.278 37 L HA 0.346 4.686 4.340 -0.000 0.000 0.287 37 L C 1.188 178.145 176.870 0.146 0.000 1.072 37 L CA 0.477 55.405 54.840 0.148 0.000 0.819 37 L CB 0.740 42.899 42.059 0.167 0.000 1.176 37 L HN 0.619 nan 8.230 nan 0.000 0.435 38 Q N 1.801 121.595 119.800 -0.011 0.000 2.324 38 Q HA 0.135 4.474 4.340 -0.000 0.000 0.207 38 Q C -0.485 175.317 176.000 -0.329 0.000 0.928 38 Q CA 0.520 56.217 55.803 -0.176 0.000 0.890 38 Q CB 0.739 29.297 28.738 -0.300 0.000 1.001 38 Q HN 0.731 nan 8.270 nan 0.000 0.517 39 D N -1.080 119.225 120.400 -0.160 0.000 2.787 39 D HA 0.253 4.893 4.640 -0.000 0.000 0.215 39 D C -1.550 174.814 176.300 0.107 0.000 1.246 39 D CA -0.370 53.507 54.000 -0.207 0.000 0.798 39 D CB 1.382 42.102 40.800 -0.133 0.000 1.649 39 D HN -0.048 nan 8.370 nan 0.000 0.507 40 I N 3.845 124.563 120.570 0.247 0.000 2.291 40 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 40 I C 1.388 177.646 176.117 0.236 0.000 1.064 40 I CA -0.508 60.884 61.300 0.153 0.000 1.269 40 I CB 1.445 39.423 38.000 -0.035 0.000 1.418 40 I HN 0.273 nan 8.210 nan 0.000 0.485 41 V N 5.225 125.225 119.914 0.143 0.000 2.379 41 V HA -0.008 4.112 4.120 -0.000 0.000 0.243 41 V C 0.794 177.025 176.094 0.228 0.000 1.035 41 V CA 1.232 63.625 62.300 0.155 0.000 1.035 41 V CB -0.295 31.573 31.823 0.075 0.000 0.673 41 V HN 0.687 nan 8.190 nan 0.000 0.457 42 K N -0.333 120.160 120.400 0.156 0.000 2.525 42 K HA 0.662 4.982 4.320 -0.000 0.000 0.254 42 K C -1.601 175.008 176.600 0.016 0.000 0.934 42 K CA -0.356 56.024 56.287 0.155 0.000 0.802 42 K CB 2.177 34.729 32.500 0.087 0.000 1.295 42 K HN 0.170 nan 8.250 nan 0.000 0.433 43 A N 3.138 125.984 122.820 0.043 0.000 2.311 43 A HA 0.323 4.642 4.320 -0.000 0.000 0.306 43 A C -1.468 176.135 177.584 0.031 0.000 1.189 43 A CA -0.601 51.404 52.037 -0.053 0.000 0.791 43 A CB 1.076 19.988 19.000 -0.146 0.000 1.172 43 A HN 0.677 nan 8.150 nan 0.000 0.481 44 D N 2.648 123.041 120.400 -0.011 0.000 2.454 44 D HA 0.253 4.893 4.640 -0.000 0.000 0.225 44 D C 1.226 177.521 176.300 -0.009 0.000 1.081 44 D CA 0.294 54.296 54.000 0.003 0.000 0.864 44 D CB 1.270 42.064 40.800 -0.010 0.000 1.040 44 D HN 0.425 nan 8.370 nan 0.000 0.517 45 S N 1.424 117.130 115.700 0.009 0.000 2.522 45 S HA -0.124 4.345 4.470 -0.000 0.000 0.227 45 S C 1.723 176.320 174.600 -0.005 0.000 0.986 45 S CA 0.730 58.930 58.200 0.000 0.000 0.929 45 S CB -0.127 63.080 63.200 0.012 0.000 0.769 45 S HN 0.346 nan 8.310 nan 0.000 0.529 46 S N 1.642 117.341 115.700 -0.002 0.000 2.461 46 S HA -0.035 4.435 4.470 -0.000 0.000 0.228 46 S C 1.677 176.270 174.600 -0.011 0.000 1.005 46 S CA 0.942 59.139 58.200 -0.004 0.000 0.942 46 S CB -0.755 62.445 63.200 0.001 0.000 0.776 46 S HN 0.758 nan 8.310 nan 0.000 0.514 47 T N -2.619 111.923 114.554 -0.019 0.000 3.004 47 T HA 0.294 4.643 4.350 -0.000 0.000 0.266 47 T C 0.068 174.743 174.700 -0.043 0.000 0.986 47 T CA -0.174 61.910 62.100 -0.027 0.000 0.902 47 T CB -0.407 68.446 68.868 -0.026 0.000 1.118 47 T HN 0.214 nan 8.240 nan 0.000 0.522 48 N N 2.207 120.877 118.700 -0.051 0.000 2.714 48 N HA -0.128 4.612 4.740 -0.000 0.000 0.253 48 N C -0.986 174.446 175.510 -0.129 0.000 1.024 48 N CA 0.856 53.859 53.050 -0.078 0.000 0.726 48 N CB -1.287 37.164 38.487 -0.061 0.000 0.908 48 N HN 0.766 nan 8.380 nan 0.000 0.542 49 E N -0.669 119.448 120.200 -0.138 0.000 2.248 49 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 49 E C -0.582 175.877 176.600 -0.234 0.000 0.877 49 E CA -0.860 55.420 56.400 -0.199 0.000 0.759 49 E CB 2.330 31.965 29.700 -0.107 0.000 1.182 49 E HN -0.035 nan 8.360 nan 0.000 0.418 50 V N 2.312 121.977 119.914 -0.414 0.000 2.735 50 V HA 0.326 4.446 4.120 -0.000 0.000 0.310 50 V C -1.062 174.951 176.094 -0.136 0.000 1.061 50 V CA -0.909 61.197 62.300 -0.325 0.000 0.913 50 V CB 2.215 33.770 31.823 -0.447 0.000 1.005 50 V HN 0.639 nan 8.190 nan 0.000 0.428 51 D N 3.848 124.238 120.400 -0.017 0.000 2.344 51 D HA 0.650 5.290 4.640 -0.000 0.000 0.239 51 D C -0.636 175.735 176.300 0.119 0.000 1.064 51 D CA -0.056 53.997 54.000 0.088 0.000 0.829 51 D CB 1.732 42.562 40.800 0.051 0.000 1.129 51 D HN 0.288 nan 8.370 nan 0.000 0.506 52 L N 1.004 122.352 121.223 0.208 0.000 2.330 52 L HA 0.692 5.032 4.340 -0.000 0.000 0.271 52 L C -0.406 176.531 176.870 0.111 0.000 1.013 52 L CA -1.256 53.704 54.840 0.201 0.000 0.816 52 L CB 1.930 44.188 42.059 0.332 0.000 1.287 52 L HN -0.029 nan 8.230 nan 0.000 0.435 53 V N 1.994 121.945 119.914 0.061 0.000 2.487 53 V HA 0.549 4.669 4.120 -0.000 0.000 0.298 53 V C -1.061 175.019 176.094 -0.024 0.000 1.028 53 V CA -0.531 61.718 62.300 -0.086 0.000 0.860 53 V CB 1.384 33.161 31.823 -0.076 0.000 0.991 53 V HN 0.686 nan 8.190 nan 0.000 0.427 54 Y N 2.554 122.871 120.300 0.027 0.000 2.638 54 Y HA 0.743 5.293 4.550 -0.001 0.000 0.335 54 Y C -1.566 174.411 175.900 0.129 0.000 1.155 54 Y CA -2.078 56.016 58.100 -0.010 0.000 1.046 54 Y CB 1.277 39.789 38.460 0.088 0.000 1.303 54 Y HN 0.499 nan 8.280 nan 0.000 0.460 55 Y N 0.727 121.164 120.300 0.229 0.000 2.341 55 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 55 Y C -0.081 175.868 175.900 0.082 0.000 1.014 55 Y CA -1.076 57.070 58.100 0.077 0.000 1.111 55 Y CB 1.988 40.442 38.460 -0.009 0.000 1.194 55 Y HN 0.661 nan 8.280 nan 0.000 0.462 56 E N 4.350 124.616 120.200 0.110 0.000 2.073 56 E HA 0.091 4.441 4.350 -0.000 0.000 0.269 56 E C -1.036 175.385 176.600 -0.299 0.000 0.917 56 E CA -0.618 55.607 56.400 -0.293 0.000 0.757 56 E CB 0.972 30.513 29.700 -0.266 0.000 1.111 56 E HN 0.664 nan 8.360 nan 0.000 0.410 57 Q N 3.897 123.514 119.800 -0.305 0.000 2.288 57 Q HA 0.108 4.447 4.340 -0.000 0.000 0.258 57 Q C -0.939 174.970 176.000 -0.152 0.000 0.957 57 Q CA -0.033 55.660 55.803 -0.184 0.000 0.919 57 Q CB 0.838 29.503 28.738 -0.122 0.000 1.185 57 Q HN 0.539 nan 8.270 nan 0.000 0.408 58 Q N 3.785 123.577 119.800 -0.012 0.000 2.333 58 Q HA 0.545 4.885 4.340 -0.000 0.000 0.267 58 Q C -1.110 175.035 176.000 0.242 0.000 1.012 58 Q CA -0.632 55.275 55.803 0.172 0.000 0.824 58 Q CB 2.345 31.304 28.738 0.367 0.000 1.290 58 Q HN 0.491 nan 8.270 nan 0.000 0.449 59 R N 1.962 122.617 120.500 0.259 0.000 2.628 59 R HA 0.646 4.986 4.340 -0.000 0.000 0.288 59 R C -1.361 175.153 176.300 0.356 0.000 0.980 59 R CA -0.702 55.477 56.100 0.132 0.000 0.891 59 R CB 1.746 32.049 30.300 0.005 0.000 1.188 59 R HN 0.759 nan 8.270 nan 0.000 0.450 60 W N 0.760 122.082 121.300 0.036 0.000 2.988 60 W HA 0.611 5.270 4.660 -0.001 0.000 0.355 60 W C -1.780 174.733 176.519 -0.009 0.000 1.233 60 W CA -1.073 56.293 57.345 0.035 0.000 1.176 60 W CB 1.285 30.813 29.460 0.113 0.000 1.477 60 W HN 0.318 nan 8.180 nan 0.000 0.582 61 K N 1.809 122.287 120.400 0.130 0.000 2.513 61 K HA 0.629 4.948 4.320 -0.000 0.000 0.251 61 K C -1.979 174.623 176.600 0.004 0.000 0.939 61 K CA -0.634 55.630 56.287 -0.038 0.000 0.793 61 K CB 1.688 34.152 32.500 -0.059 0.000 1.241 61 K HN 0.739 nan 8.250 nan 0.000 0.431 62 L N 3.689 124.877 121.223 -0.058 0.000 2.385 62 L HA 0.354 4.694 4.340 -0.000 0.000 0.273 62 L C 0.724 177.552 176.870 -0.072 0.000 0.990 62 L CA -1.038 53.734 54.840 -0.113 0.000 0.821 62 L CB 1.759 43.675 42.059 -0.238 0.000 1.279 62 L HN 0.658 nan 8.230 nan 0.000 0.412 63 N N 0.577 119.246 118.700 -0.052 0.000 2.223 63 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 63 N C 1.769 177.291 175.510 0.021 0.000 1.016 63 N CA 1.577 54.619 53.050 -0.013 0.000 0.863 63 N CB -0.039 38.449 38.487 0.001 0.000 0.983 63 N HN 0.722 nan 8.380 nan 0.000 0.429 64 S N -0.270 115.440 115.700 0.017 0.000 2.507 64 S HA 0.010 4.479 4.470 -0.000 0.000 0.235 64 S C 1.487 176.158 174.600 0.117 0.000 0.988 64 S CA 0.521 58.764 58.200 0.072 0.000 0.944 64 S CB -0.272 62.981 63.200 0.089 0.000 0.762 64 S HN 0.266 nan 8.310 nan 0.000 0.526 65 L N 0.207 121.494 121.223 0.107 0.000 2.769 65 L HA 0.409 4.748 4.340 -0.000 0.000 0.240 65 L C 0.387 177.420 176.870 0.271 0.000 1.163 65 L CA -0.181 54.782 54.840 0.206 0.000 0.962 65 L CB -0.127 42.034 42.059 0.170 0.000 1.258 65 L HN 0.262 nan 8.230 nan 0.000 0.513 66 M N 0.459 120.155 119.600 0.161 0.000 2.235 66 M HA 0.235 4.714 4.480 -0.000 0.000 0.351 66 M C -0.719 175.757 176.300 0.294 0.000 1.178 66 M CA 0.076 55.431 55.300 0.093 0.000 1.143 66 M CB 0.767 33.375 32.600 0.013 0.000 1.530 66 M HN 0.133 nan 8.290 nan 0.000 0.461 67 W N 1.320 122.677 121.300 0.094 0.000 3.075 67 W HA 0.540 5.200 4.660 -0.000 0.000 0.334 67 W C -1.741 174.887 176.519 0.181 0.000 1.243 67 W CA -1.029 56.394 57.345 0.130 0.000 1.170 67 W CB 0.537 30.017 29.460 0.033 0.000 1.452 67 W HN 0.415 nan 8.180 nan 0.000 0.572 68 D N 2.359 122.990 120.400 0.386 0.000 2.347 68 D HA 0.333 4.972 4.640 -0.000 0.000 0.235 68 D C -1.527 174.992 176.300 0.365 0.000 1.149 68 D CA -2.512 51.616 54.000 0.213 0.000 0.850 68 D CB 1.947 42.842 40.800 0.158 0.000 1.061 68 D HN 0.059 nan 8.370 nan 0.000 0.487 69 P HA -0.107 nan 4.420 nan 0.000 0.218 69 P C 0.774 178.191 177.300 0.195 0.000 1.148 69 P CA 0.950 64.192 63.100 0.237 0.000 0.822 69 P CB 0.276 31.929 31.700 -0.079 0.000 0.784 70 N N -0.536 118.215 118.700 0.086 0.000 2.272 70 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 70 N C 1.356 176.870 175.510 0.007 0.000 1.014 70 N CA 0.980 54.052 53.050 0.038 0.000 0.870 70 N CB -0.436 38.054 38.487 0.006 0.000 0.975 70 N HN 0.327 nan 8.380 nan 0.000 0.433 71 E N -1.306 118.896 120.200 0.004 0.000 2.481 71 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 71 E C -0.294 175.984 176.600 -0.536 0.000 1.047 71 E CA 0.462 56.709 56.400 -0.255 0.000 0.867 71 E CB 0.266 29.777 29.700 -0.316 0.000 0.858 71 E HN 0.524 nan 8.360 nan 0.000 0.513 72 Y N -0.417 119.913 120.300 0.050 0.000 2.658 72 Y HA 0.291 4.840 4.550 -0.001 0.000 0.273 72 Y C 0.832 176.743 175.900 0.018 0.000 0.992 72 Y CA -0.369 57.731 58.100 0.000 0.000 1.105 72 Y CB 1.200 39.627 38.460 -0.055 0.000 1.188 72 Y HN 0.015 nan 8.280 nan 0.000 0.616 73 G N 1.897 110.755 108.800 0.095 0.000 2.283 73 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.280 73 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.280 73 G C 0.601 175.560 174.900 0.099 0.000 1.029 73 G CA 0.910 46.057 45.100 0.077 0.000 0.840 73 G HN 0.852 nan 8.290 nan 0.000 0.505 74 N N -2.151 116.620 118.700 0.118 0.000 2.782 74 N HA -0.196 4.543 4.740 -0.000 0.000 0.251 74 N C 0.467 176.063 175.510 0.144 0.000 1.101 74 N CA 0.602 53.712 53.050 0.100 0.000 0.764 74 N CB -1.036 37.483 38.487 0.054 0.000 1.122 74 N HN 0.679 nan 8.380 nan 0.000 0.561 75 I N 1.483 122.190 120.570 0.227 0.000 2.598 75 I HA -0.023 4.147 4.170 -0.000 0.000 0.284 75 I C 1.886 178.287 176.117 0.473 0.000 1.140 75 I CA 0.779 62.254 61.300 0.292 0.000 1.420 75 I CB 1.068 39.196 38.000 0.214 0.000 1.387 75 I HN 0.233 nan 8.210 nan 0.000 0.553 76 T N -0.103 114.667 114.554 0.360 0.000 2.969 76 T HA 0.210 4.559 4.350 -0.000 0.000 0.250 76 T C -0.062 174.899 174.700 0.434 0.000 1.021 76 T CA -0.141 62.128 62.100 0.282 0.000 1.003 76 T CB 0.030 68.969 68.868 0.118 0.000 1.040 76 T HN 0.675 nan 8.240 nan 0.000 0.492 77 D N 0.819 121.510 120.400 0.485 0.000 2.622 77 D HA 0.538 5.177 4.640 -0.000 0.000 0.255 77 D C -1.009 175.543 176.300 0.420 0.000 1.246 77 D CA -1.204 53.054 54.000 0.430 0.000 0.795 77 D CB 0.703 41.591 40.800 0.147 0.000 1.369 77 D HN 0.338 nan 8.370 nan 0.000 0.425 78 F N -2.452 117.608 119.950 0.182 0.000 2.645 78 F HA 0.821 5.348 4.527 -0.000 0.000 0.310 78 F C -0.853 174.987 175.800 0.066 0.000 1.102 78 F CA -1.272 56.768 58.000 0.066 0.000 0.952 78 F CB 1.407 40.382 39.000 -0.041 0.000 1.326 78 F HN 0.122 nan 8.300 nan 0.000 0.456 79 R N 0.905 121.532 120.500 0.211 0.000 2.404 79 R HA 0.745 5.085 4.340 -0.000 0.000 0.291 79 R C -0.718 175.735 176.300 0.255 0.000 1.025 79 R CA -0.432 55.743 56.100 0.126 0.000 0.991 79 R CB 1.603 31.963 30.300 0.100 0.000 1.053 79 R HN 0.902 nan 8.270 nan 0.000 0.479 80 T N 0.214 114.871 114.554 0.171 0.000 2.889 80 T HA 0.258 4.608 4.350 -0.000 0.000 0.315 80 T C -0.940 173.808 174.700 0.080 0.000 1.291 80 T CA -0.577 61.653 62.100 0.217 0.000 1.028 80 T CB 1.179 70.313 68.868 0.443 0.000 1.235 80 T HN 0.512 nan 8.240 nan 0.000 0.491 81 S N 2.028 117.758 115.700 0.050 0.000 2.552 81 S HA 0.316 4.786 4.470 -0.000 0.000 0.289 81 S C 1.712 176.262 174.600 -0.083 0.000 1.304 81 S CA 0.283 58.478 58.200 -0.009 0.000 1.063 81 S CB 0.226 63.417 63.200 -0.014 0.000 0.848 81 S HN 0.928 nan 8.310 nan 0.000 0.499 82 A N 4.643 127.377 122.820 -0.143 0.000 2.131 82 A HA 0.092 4.411 4.320 -0.000 0.000 0.220 82 A C 2.250 179.703 177.584 -0.218 0.000 1.158 82 A CA 1.668 53.519 52.037 -0.309 0.000 0.665 82 A CB -1.058 17.586 19.000 -0.594 0.000 0.795 82 A HN 1.249 nan 8.150 nan 0.000 0.460 83 A N -0.316 122.419 122.820 -0.141 0.000 2.119 83 A HA -0.048 4.271 4.320 -0.000 0.000 0.217 83 A C 1.461 178.959 177.584 -0.144 0.000 1.153 83 A CA 1.384 53.352 52.037 -0.115 0.000 0.692 83 A CB -0.275 18.681 19.000 -0.074 0.000 0.799 83 A HN 0.421 nan 8.150 nan 0.000 0.458 84 D N -0.165 120.110 120.400 -0.207 0.000 2.317 84 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 84 D C 0.838 176.856 176.300 -0.470 0.000 0.966 84 D CA 0.834 54.591 54.000 -0.405 0.000 0.876 84 D CB 0.004 40.475 40.800 -0.549 0.000 0.927 84 D HN 0.728 nan 8.370 nan 0.000 0.519 85 I N -4.666 115.777 120.570 -0.212 0.000 3.042 85 I HA 0.476 4.646 4.170 -0.000 0.000 0.310 85 I C -0.721 175.477 176.117 0.134 0.000 1.117 85 I CA -1.549 59.744 61.300 -0.011 0.000 1.003 85 I CB 1.746 39.801 38.000 0.092 0.000 1.228 85 I HN -0.245 nan 8.210 nan 0.000 0.443 86 W N 3.842 125.221 121.300 0.131 0.000 2.210 86 W HA 0.505 5.164 4.660 -0.001 0.000 0.330 86 W C -0.305 176.264 176.519 0.084 0.000 1.334 86 W CA 0.712 58.143 57.345 0.143 0.000 1.227 86 W CB 0.879 30.548 29.460 0.349 0.000 1.178 86 W HN 0.771 nan 8.180 nan 0.000 0.560 87 T N 4.864 118.900 114.554 -0.863 0.000 2.900 87 T HA 0.563 4.913 4.350 -0.000 0.000 0.295 87 T C -2.610 171.016 174.700 -1.790 0.000 1.044 87 T CA -2.144 59.306 62.100 -1.084 0.000 0.995 87 T CB 1.740 70.301 68.868 -0.512 0.000 1.072 87 T HN 0.347 nan 8.240 nan 0.000 0.473 88 P HA 0.232 nan 4.420 nan 0.000 0.275 88 P C -0.381 176.691 177.300 -0.380 0.000 1.228 88 P CA -0.220 62.287 63.100 -0.988 0.000 0.786 88 P CB 0.616 31.993 31.700 -0.539 0.000 0.927 89 D N 2.499 122.841 120.400 -0.096 0.000 3.085 89 D HA 0.053 4.692 4.640 -0.000 0.000 0.243 89 D C 0.237 176.643 176.300 0.176 0.000 1.232 89 D CA -0.305 53.734 54.000 0.065 0.000 0.913 89 D CB -0.527 40.381 40.800 0.181 0.000 1.108 89 D HN 0.089 nan 8.370 nan 0.000 0.468 90 I N 1.218 121.868 120.570 0.132 0.000 2.598 90 I HA 0.093 4.262 4.170 -0.000 0.000 0.284 90 I C 0.495 176.776 176.117 0.274 0.000 1.140 90 I CA 0.349 61.777 61.300 0.214 0.000 1.420 90 I CB 0.191 38.287 38.000 0.160 0.000 1.387 90 I HN 0.015 nan 8.210 nan 0.000 0.553 91 T N 5.145 119.906 114.554 0.344 0.000 2.916 91 T HA 0.574 4.923 4.350 -0.000 0.000 0.298 91 T C 0.009 174.839 174.700 0.216 0.000 1.031 91 T CA -0.582 61.705 62.100 0.312 0.000 0.993 91 T CB 1.987 71.073 68.868 0.364 0.000 1.045 91 T HN 0.694 nan 8.240 nan 0.000 0.454 92 A N 1.793 124.637 122.820 0.040 0.000 2.488 92 A HA 0.395 4.714 4.320 -0.000 0.000 0.249 92 A C 0.250 177.849 177.584 0.026 0.000 1.083 92 A CA 0.020 51.809 52.037 -0.414 0.000 0.768 92 A CB -0.094 18.655 19.000 -0.418 0.000 1.017 92 A HN 0.889 nan 8.150 nan 0.000 0.496 93 Y N 1.374 121.595 120.300 -0.132 0.000 2.517 93 Y HA 0.039 4.589 4.550 -0.001 0.000 0.281 93 Y C 1.840 177.772 175.900 0.054 0.000 1.125 93 Y CA 0.748 58.897 58.100 0.082 0.000 1.283 93 Y CB -0.085 38.425 38.460 0.084 0.000 1.042 93 Y HN 0.727 nan 8.280 nan 0.000 0.547 94 S N -1.371 114.405 115.700 0.128 0.000 2.902 94 S HA 0.217 4.687 4.470 -0.000 0.000 0.250 94 S C 0.250 174.924 174.600 0.123 0.000 1.046 94 S CA -0.502 57.770 58.200 0.121 0.000 1.069 94 S CB -0.543 62.737 63.200 0.134 0.000 0.967 94 S HN 0.152 nan 8.310 nan 0.000 0.530 95 S N 1.446 117.195 115.700 0.083 0.000 2.584 95 S HA 0.334 4.803 4.470 -0.000 0.000 0.270 95 S C 1.002 175.643 174.600 0.068 0.000 1.346 95 S CA 0.369 58.626 58.200 0.096 0.000 1.018 95 S CB 0.798 64.033 63.200 0.059 0.000 0.899 95 S HN 0.639 nan 8.310 nan 0.000 0.542 96 T N -1.269 113.323 114.554 0.062 0.000 3.040 96 T HA 0.400 4.749 4.350 -0.000 0.000 0.266 96 T C 0.394 175.104 174.700 0.017 0.000 1.005 96 T CA -0.528 61.589 62.100 0.028 0.000 0.906 96 T CB -0.152 68.723 68.868 0.011 0.000 1.082 96 T HN 0.686 nan 8.240 nan 0.000 0.531 97 R N 0.854 121.369 120.500 0.025 0.000 2.739 97 R HA 0.521 4.860 4.340 -0.000 0.000 0.271 97 R C -3.230 173.078 176.300 0.014 0.000 1.010 97 R CA -2.062 54.046 56.100 0.014 0.000 0.897 97 R CB 1.242 31.552 30.300 0.018 0.000 1.236 97 R HN 0.024 nan 8.270 nan 0.000 0.466 98 P HA 0.014 nan 4.420 nan 0.000 0.268 98 P C -0.345 176.966 177.300 0.017 0.000 1.204 98 P CA -0.278 62.819 63.100 -0.004 0.000 0.768 98 P CB 0.482 32.174 31.700 -0.014 0.000 0.842 99 V N 4.005 123.938 119.914 0.031 0.000 2.788 99 V HA -0.095 4.025 4.120 -0.000 0.000 0.307 99 V C 0.725 176.831 176.094 0.021 0.000 1.069 99 V CA 0.727 63.057 62.300 0.049 0.000 1.173 99 V CB -0.156 31.719 31.823 0.086 0.000 0.925 99 V HN 0.520 nan 8.190 nan 0.000 0.492 100 Q N 3.091 122.894 119.800 0.005 0.000 2.307 100 Q HA 0.508 4.848 4.340 -0.000 0.000 0.262 100 Q C -0.975 175.008 176.000 -0.027 0.000 0.961 100 Q CA -0.610 55.188 55.803 -0.010 0.000 0.882 100 Q CB 2.215 30.945 28.738 -0.013 0.000 1.264 100 Q HN 0.588 nan 8.270 nan 0.000 0.446 101 V N 4.611 124.515 119.914 -0.018 0.000 2.465 101 V HA 0.159 4.279 4.120 -0.000 0.000 0.279 101 V C 0.658 176.731 176.094 -0.035 0.000 1.045 101 V CA -0.063 62.221 62.300 -0.027 0.000 0.938 101 V CB 1.125 32.948 31.823 0.000 0.000 0.986 101 V HN 0.792 nan 8.190 nan 0.000 0.467 102 L N 3.561 124.751 121.223 -0.054 0.000 2.766 102 L HA 0.261 4.601 4.340 -0.000 0.000 0.242 102 L C 0.744 177.577 176.870 -0.062 0.000 1.136 102 L CA 0.190 55.000 54.840 -0.052 0.000 0.933 102 L CB 0.473 42.502 42.059 -0.050 0.000 1.241 102 L HN 0.770 nan 8.230 nan 0.000 0.522 103 S N -1.414 114.242 115.700 -0.073 0.000 2.599 103 S HA 0.700 5.170 4.470 -0.000 0.000 0.287 103 S C -2.803 171.775 174.600 -0.037 0.000 1.105 103 S CA -1.473 56.675 58.200 -0.087 0.000 0.899 103 S CB 1.480 64.581 63.200 -0.165 0.000 1.100 103 S HN -0.222 nan 8.310 nan 0.000 0.482 104 P HA 0.154 nan 4.420 nan 0.000 0.265 104 P C -0.639 176.720 177.300 0.099 0.000 1.193 104 P CA -0.067 63.049 63.100 0.027 0.000 0.765 104 P CB 0.201 31.913 31.700 0.018 0.000 0.823 105 Q N 2.987 122.865 119.800 0.129 0.000 3.026 105 Q HA 0.240 4.579 4.340 -0.000 0.000 0.258 105 Q C -0.069 176.035 176.000 0.172 0.000 1.388 105 Q CA 0.432 56.376 55.803 0.234 0.000 1.000 105 Q CB -0.459 28.360 28.738 0.134 0.000 1.634 105 Q HN 0.499 nan 8.270 nan 0.000 0.571 106 I N 0.082 120.801 120.570 0.249 0.000 2.582 106 I HA 0.632 4.801 4.170 -0.000 0.000 0.292 106 I C -0.407 175.839 176.117 0.215 0.000 1.066 106 I CA -1.034 60.350 61.300 0.140 0.000 1.053 106 I CB 2.102 40.157 38.000 0.091 0.000 1.241 106 I HN 0.196 nan 8.210 nan 0.000 0.421 107 A N 5.161 128.028 122.820 0.078 0.000 2.350 107 A HA 0.907 5.227 4.320 -0.000 0.000 0.318 107 A C -0.987 176.578 177.584 -0.031 0.000 1.132 107 A CA -0.626 51.455 52.037 0.072 0.000 0.811 107 A CB 1.747 20.693 19.000 -0.089 0.000 1.313 107 A HN 0.409 nan 8.150 nan 0.000 0.454 108 V N 1.052 120.912 119.914 -0.088 0.000 2.417 108 V HA 0.452 4.572 4.120 -0.000 0.000 0.291 108 V C -0.506 175.419 176.094 -0.281 0.000 1.024 108 V CA -0.457 61.745 62.300 -0.163 0.000 0.861 108 V CB 1.316 33.077 31.823 -0.104 0.000 0.985 108 V HN 0.608 nan 8.190 nan 0.000 0.436 109 V N 4.086 123.728 119.914 -0.454 0.000 2.398 109 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 109 V C 0.354 176.310 176.094 -0.230 0.000 1.026 109 V CA -0.248 61.784 62.300 -0.447 0.000 0.868 109 V CB 1.860 33.266 31.823 -0.695 0.000 0.982 109 V HN 0.933 nan 8.190 nan 0.000 0.443 110 T N 2.348 116.795 114.554 -0.179 0.000 2.945 110 T HA 0.301 4.651 4.350 -0.000 0.000 0.286 110 T C 1.116 175.457 174.700 -0.598 0.000 1.025 110 T CA -0.102 61.866 62.100 -0.219 0.000 1.039 110 T CB 1.161 69.872 68.868 -0.261 0.000 1.068 110 T HN 0.989 nan 8.240 nan 0.000 0.497 111 H N 0.571 119.025 119.070 -1.027 0.000 2.489 111 H HA -0.065 4.491 4.556 -0.001 0.000 0.293 111 H C 1.409 176.219 175.328 -0.864 0.000 1.066 111 H CA 1.701 56.661 56.048 -1.813 0.000 1.305 111 H CB -0.113 28.737 29.762 -1.520 0.000 1.386 111 H HN 0.544 nan 8.280 nan 0.000 0.551 112 D N -0.151 119.647 120.400 -1.002 0.000 2.349 112 D HA 0.046 4.685 4.640 -0.000 0.000 0.224 112 D C 1.666 177.765 176.300 -0.335 0.000 1.029 112 D CA 0.637 54.292 54.000 -0.575 0.000 0.879 112 D CB -0.431 40.046 40.800 -0.538 0.000 0.906 112 D HN 0.674 nan 8.370 nan 0.000 0.528 113 G N 0.314 108.925 108.800 -0.316 0.000 2.175 113 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.244 113 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.244 113 G C 0.314 175.094 174.900 -0.200 0.000 0.982 113 G CA 0.312 45.316 45.100 -0.160 0.000 0.641 113 G HN 0.788 nan 8.290 nan 0.000 0.527 114 S N -0.512 115.025 115.700 -0.271 0.000 2.565 114 S HA 0.710 5.179 4.470 -0.000 0.000 0.276 114 S C 0.026 174.387 174.600 -0.398 0.000 1.326 114 S CA -0.124 57.890 58.200 -0.310 0.000 1.045 114 S CB 2.572 65.612 63.200 -0.267 0.000 0.918 114 S HN 1.113 nan 8.310 nan 0.000 0.505 115 V N 3.985 123.520 119.914 -0.632 0.000 2.604 115 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 115 V C -0.304 175.347 176.094 -0.738 0.000 1.043 115 V CA -0.737 61.089 62.300 -0.790 0.000 0.888 115 V CB 1.675 32.721 31.823 -1.294 0.000 0.995 115 V HN 1.041 nan 8.190 nan 0.000 0.429 116 M N 5.449 124.790 119.600 -0.433 0.000 2.253 116 M HA 0.699 5.179 4.480 -0.000 0.000 0.314 116 M C -2.267 174.011 176.300 -0.037 0.000 1.019 116 M CA -0.505 54.659 55.300 -0.227 0.000 0.932 116 M CB 1.664 34.177 32.600 -0.145 0.000 1.606 116 M HN 0.657 nan 8.290 nan 0.000 0.430 117 F N 6.676 126.551 119.950 -0.125 0.000 2.557 117 F HA 0.618 5.145 4.527 -0.000 0.000 0.316 117 F C -1.731 174.070 175.800 0.000 0.000 1.141 117 F CA -1.084 56.907 58.000 -0.015 0.000 0.922 117 F CB 1.406 40.490 39.000 0.140 0.000 1.194 117 F HN 0.519 nan 8.300 nan 0.000 0.443 118 I N 8.115 128.407 120.570 -0.463 0.000 2.862 118 I HA 0.236 4.406 4.170 -0.000 0.000 0.285 118 I C -2.440 173.348 176.117 -0.549 0.000 1.339 118 I CA -1.592 59.460 61.300 -0.414 0.000 1.002 118 I CB 0.938 38.804 38.000 -0.223 0.000 1.618 118 I HN 0.308 nan 8.210 nan 0.000 0.593 119 P HA 0.170 nan 4.420 nan 0.000 0.271 119 P C -0.200 176.963 177.300 -0.229 0.000 1.226 119 P CA 0.018 62.812 63.100 -0.509 0.000 0.765 119 P CB 1.341 32.751 31.700 -0.484 0.000 0.835 120 A N 4.470 127.178 122.820 -0.187 0.000 2.331 120 A HA 0.406 4.726 4.320 -0.000 0.000 0.283 120 A C 0.050 177.559 177.584 -0.126 0.000 1.142 120 A CA -0.245 51.756 52.037 -0.061 0.000 0.812 120 A CB 0.323 19.293 19.000 -0.050 0.000 1.074 120 A HN 0.600 nan 8.150 nan 0.000 0.497 121 Q N 0.617 120.254 119.800 -0.271 0.000 2.389 121 Q HA 0.458 4.798 4.340 -0.000 0.000 0.277 121 Q C -0.797 174.946 176.000 -0.428 0.000 1.082 121 Q CA -0.758 54.844 55.803 -0.335 0.000 0.810 121 Q CB 2.874 31.412 28.738 -0.334 0.000 1.374 121 Q HN 0.775 nan 8.270 nan 0.000 0.422 122 R N 2.042 122.417 120.500 -0.208 0.000 2.295 122 R HA 0.528 4.868 4.340 -0.000 0.000 0.324 122 R C -1.636 174.644 176.300 -0.033 0.000 0.968 122 R CA -0.571 55.453 56.100 -0.128 0.000 0.837 122 R CB 0.727 30.994 30.300 -0.056 0.000 1.133 122 R HN 0.536 nan 8.270 nan 0.000 0.450 123 L N 2.755 124.015 121.223 0.061 0.000 2.362 123 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 123 L C -1.184 175.828 176.870 0.237 0.000 0.998 123 L CA -0.029 54.928 54.840 0.194 0.000 0.820 123 L CB 2.408 44.697 42.059 0.382 0.000 1.270 123 L HN 0.510 nan 8.230 nan 0.000 0.415 124 S N 5.099 120.912 115.700 0.188 0.000 2.462 124 S HA 0.782 5.252 4.470 -0.000 0.000 0.294 124 S C -0.806 173.938 174.600 0.240 0.000 1.144 124 S CA -0.328 57.971 58.200 0.166 0.000 1.088 124 S CB 0.468 63.707 63.200 0.066 0.000 1.009 124 S HN 0.523 nan 8.310 nan 0.000 0.484 125 F N -0.065 119.887 119.950 0.004 0.000 2.664 125 F HA 0.655 5.181 4.527 -0.000 0.000 0.317 125 F C -0.844 174.951 175.800 -0.009 0.000 1.108 125 F CA -1.628 56.366 58.000 -0.011 0.000 0.957 125 F CB 1.001 39.981 39.000 -0.033 0.000 1.365 125 F HN 0.267 nan 8.300 nan 0.000 0.475 126 M N 3.139 122.702 119.600 -0.063 0.000 2.307 126 M HA 0.322 4.801 4.480 -0.000 0.000 0.346 126 M C -0.805 175.328 176.300 -0.280 0.000 1.552 126 M CA 0.151 55.368 55.300 -0.139 0.000 1.116 126 M CB 0.239 32.847 32.600 0.014 0.000 1.889 126 M HN 0.705 nan 8.290 nan 0.000 0.460 127 c N 4.010 122.396 118.600 -0.356 0.000 2.871 127 c HA 0.327 4.897 4.570 -0.000 0.000 0.378 127 c C -1.257 172.744 174.090 -0.148 0.000 1.052 127 c CA -0.960 55.197 56.329 -0.287 0.000 1.250 127 c CB 1.510 43.653 42.510 -0.612 0.000 1.689 127 c HN 0.861 nan 8.230 nan 0.000 0.506 128 D N 6.671 127.033 120.400 -0.063 0.000 2.380 128 D HA 0.380 5.019 4.640 -0.000 0.000 0.230 128 D C -1.316 174.962 176.300 -0.036 0.000 1.154 128 D CA -1.800 52.173 54.000 -0.045 0.000 0.859 128 D CB 1.537 42.318 40.800 -0.032 0.000 1.045 128 D HN 0.554 nan 8.370 nan 0.000 0.495 129 P HA 0.047 nan 4.420 nan 0.000 0.255 129 P C -0.131 177.121 177.300 -0.080 0.000 1.301 129 P CA -0.231 62.841 63.100 -0.046 0.000 0.817 129 P CB -0.137 31.573 31.700 0.017 0.000 1.259 130 T N 0.910 115.428 114.554 -0.060 0.000 2.866 130 T HA 0.287 4.637 4.350 -0.000 0.000 0.293 130 T C 1.498 176.148 174.700 -0.083 0.000 1.005 130 T CA 1.572 63.640 62.100 -0.053 0.000 1.162 130 T CB -0.179 68.666 68.868 -0.039 0.000 0.968 130 T HN 0.387 nan 8.240 nan 0.000 0.530 131 G N 2.157 110.914 108.800 -0.072 0.000 2.176 131 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 131 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 131 G C 1.066 175.894 174.900 -0.120 0.000 0.986 131 G CA 0.150 45.199 45.100 -0.085 0.000 0.643 131 G HN 0.689 nan 8.290 nan 0.000 0.522 132 V N 2.051 121.881 119.914 -0.141 0.000 2.469 132 V HA -0.035 4.085 4.120 -0.000 0.000 0.251 132 V C 1.839 177.922 176.094 -0.018 0.000 1.064 132 V CA 2.712 64.922 62.300 -0.149 0.000 1.066 132 V CB -0.182 31.588 31.823 -0.089 0.000 0.667 132 V HN 0.672 nan 8.190 nan 0.000 0.461 133 D N 0.315 120.716 120.400 0.002 0.000 3.060 133 D HA 0.124 4.764 4.640 -0.000 0.000 0.245 133 D C 0.235 176.531 176.300 -0.007 0.000 1.274 133 D CA 0.593 54.603 54.000 0.016 0.000 0.864 133 D CB -0.022 40.791 40.800 0.022 0.000 1.073 133 D HN 0.573 nan 8.370 nan 0.000 0.473 134 S N -2.018 113.669 115.700 -0.023 0.000 2.651 134 S HA 0.280 4.750 4.470 -0.000 0.000 0.279 134 S C 0.821 175.404 174.600 -0.027 0.000 1.148 134 S CA -0.844 57.340 58.200 -0.027 0.000 0.837 134 S CB 2.511 65.688 63.200 -0.038 0.000 1.138 134 S HN 0.006 nan 8.310 nan 0.000 0.478 135 E N 0.321 120.508 120.200 -0.022 0.000 2.085 135 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 135 E C 0.971 177.555 176.600 -0.026 0.000 0.994 135 E CA 1.470 57.859 56.400 -0.019 0.000 0.801 135 E CB -0.028 29.663 29.700 -0.015 0.000 0.743 135 E HN 0.679 nan 8.360 nan 0.000 0.453 136 E N -0.156 120.022 120.200 -0.037 0.000 2.478 136 E HA 0.083 4.433 4.350 -0.000 0.000 0.194 136 E C 1.048 177.602 176.600 -0.076 0.000 1.045 136 E CA 0.590 56.963 56.400 -0.045 0.000 0.868 136 E CB 0.449 30.125 29.700 -0.040 0.000 0.885 136 E HN 0.377 nan 8.360 nan 0.000 0.505 137 G N 1.462 110.204 108.800 -0.096 0.000 2.645 137 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.246 137 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.246 137 G C -0.072 174.673 174.900 -0.257 0.000 1.322 137 G CA -0.135 44.856 45.100 -0.182 0.000 0.898 137 G HN 0.524 nan 8.290 nan 0.000 0.573 138 A N -1.461 121.061 122.820 -0.496 0.000 2.330 138 A HA 0.924 5.244 4.320 -0.000 0.000 0.329 138 A C 0.151 177.505 177.584 -0.383 0.000 1.135 138 A CA 0.650 52.405 52.037 -0.469 0.000 0.817 138 A CB 1.678 20.312 19.000 -0.611 0.000 1.269 138 A HN 1.578 nan 8.150 nan 0.000 0.469 139 T N 0.430 114.902 114.554 -0.138 0.000 2.848 139 T HA 0.560 4.910 4.350 -0.000 0.000 0.285 139 T C -0.820 173.951 174.700 0.118 0.000 0.995 139 T CA -0.201 61.913 62.100 0.024 0.000 0.970 139 T CB 0.754 69.632 68.868 0.016 0.000 0.976 139 T HN 0.757 nan 8.240 nan 0.000 0.441 140 c N 2.009 120.760 118.600 0.252 0.000 3.044 140 c HA 1.030 5.599 4.570 -0.000 0.000 0.315 140 c C -0.201 174.038 174.090 0.249 0.000 1.320 140 c CA -0.600 55.898 56.329 0.281 0.000 1.582 140 c CB 1.477 44.225 42.510 0.396 0.000 2.039 140 c HN 1.095 nan 8.230 nan 0.000 0.466 141 A N 0.317 123.290 122.820 0.255 0.000 2.572 141 A HA 0.891 5.210 4.320 -0.000 0.000 0.295 141 A C -1.598 176.012 177.584 0.043 0.000 1.072 141 A CA -0.466 51.627 52.037 0.092 0.000 0.691 141 A CB 1.640 20.673 19.000 0.055 0.000 1.291 141 A HN 1.566 nan 8.150 nan 0.000 0.404 142 V N 1.514 121.312 119.914 -0.192 0.000 2.817 142 V HA 0.535 4.655 4.120 -0.000 0.000 0.303 142 V C -1.229 174.645 176.094 -0.368 0.000 1.151 142 V CA -0.697 61.398 62.300 -0.342 0.000 0.929 142 V CB 1.947 33.299 31.823 -0.786 0.000 1.030 142 V HN 0.914 nan 8.190 nan 0.000 0.427 143 K N 5.691 125.893 120.400 -0.330 0.000 2.172 143 K HA 0.623 4.943 4.320 -0.000 0.000 0.276 143 K C -1.449 174.732 176.600 -0.699 0.000 1.013 143 K CA -0.130 55.968 56.287 -0.317 0.000 0.913 143 K CB 1.535 33.953 32.500 -0.137 0.000 1.055 143 K HN 0.554 nan 8.250 nan 0.000 0.461 144 F N 0.317 120.026 119.950 -0.401 0.000 2.520 144 F HA 0.627 5.154 4.527 -0.001 0.000 0.322 144 F C 0.731 176.304 175.800 -0.379 0.000 1.103 144 F CA -0.343 57.444 58.000 -0.354 0.000 0.926 144 F CB 2.503 41.496 39.000 -0.010 0.000 1.154 144 F HN 0.667 nan 8.300 nan 0.000 0.453 145 G N 0.291 109.002 108.800 -0.147 0.000 2.430 145 G HA2 0.352 4.312 3.960 -0.000 0.000 0.300 145 G HA3 0.352 4.312 3.960 -0.000 0.000 0.300 145 G C -1.581 173.553 174.900 0.390 0.000 1.330 145 G CA -0.907 44.276 45.100 0.138 0.000 0.813 145 G HN 0.605 nan 8.290 nan 0.000 0.487 146 S N -0.563 115.379 115.700 0.404 0.000 2.560 146 S HA 0.102 4.572 4.470 -0.000 0.000 0.284 146 S C 1.033 175.959 174.600 0.543 0.000 1.327 146 S CA 0.139 58.605 58.200 0.443 0.000 1.055 146 S CB 0.239 63.691 63.200 0.420 0.000 0.868 146 S HN 0.579 nan 8.310 nan 0.000 0.506 147 W N 4.335 125.806 121.300 0.284 0.000 2.453 147 W HA -0.019 4.641 4.660 -0.001 0.000 0.289 147 W C 1.398 177.982 176.519 0.108 0.000 1.215 147 W CA 1.478 58.930 57.345 0.178 0.000 1.297 147 W CB 0.010 29.538 29.460 0.114 0.000 1.113 147 W HN 0.727 nan 8.180 nan 0.000 0.551 148 V N -3.273 116.745 119.914 0.174 0.000 3.612 148 V HA 0.245 4.364 4.120 -0.000 0.000 0.268 148 V C -0.376 175.640 176.094 -0.130 0.000 1.365 148 V CA -0.068 62.199 62.300 -0.055 0.000 1.044 148 V CB -0.832 30.924 31.823 -0.111 0.000 0.820 148 V HN -0.040 nan 8.190 nan 0.000 0.444 149 Y N 2.734 123.115 120.300 0.136 0.000 2.330 149 Y HA 0.690 5.240 4.550 -0.001 0.000 0.336 149 Y C 1.129 177.046 175.900 0.028 0.000 1.036 149 Y CA 0.061 58.218 58.100 0.095 0.000 1.125 149 Y CB 1.590 40.128 38.460 0.130 0.000 1.194 149 Y HN 0.312 nan 8.280 nan 0.000 0.469 150 S N 0.862 116.584 115.700 0.037 0.000 2.661 150 S HA 0.287 4.757 4.470 -0.000 0.000 0.265 150 S C 1.557 176.053 174.600 -0.173 0.000 1.225 150 S CA -0.274 57.707 58.200 -0.364 0.000 0.986 150 S CB 0.867 63.597 63.200 -0.783 0.000 1.008 150 S HN 0.922 nan 8.310 nan 0.000 0.565 151 G N -0.353 108.260 108.800 -0.312 0.000 2.564 151 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 151 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 151 G C 0.765 175.711 174.900 0.077 0.000 1.124 151 G CA 0.242 45.285 45.100 -0.095 0.000 0.764 151 G HN 0.578 nan 8.290 nan 0.000 0.550 152 F N 0.829 120.729 119.950 -0.083 0.000 2.186 152 F HA 0.109 4.635 4.527 -0.001 0.000 0.299 152 F C 2.437 178.234 175.800 -0.005 0.000 1.090 152 F CA 1.028 59.007 58.000 -0.035 0.000 1.307 152 F CB -0.169 38.813 39.000 -0.031 0.000 1.019 152 F HN 0.236 nan 8.300 nan 0.000 0.489 153 E N -0.968 119.362 120.200 0.218 0.000 2.306 153 E HA 0.257 4.607 4.350 -0.000 0.000 0.201 153 E C 0.212 176.819 176.600 0.013 0.000 0.874 153 E CA 0.353 56.826 56.400 0.121 0.000 0.972 153 E CB 0.812 30.662 29.700 0.249 0.000 0.957 153 E HN 0.068 nan 8.360 nan 0.000 0.492 154 I N 1.587 122.192 120.570 0.058 0.000 2.418 154 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 154 I C -0.870 175.292 176.117 0.076 0.000 1.008 154 I CA -0.818 60.507 61.300 0.041 0.000 1.104 154 I CB 1.642 39.683 38.000 0.068 0.000 1.264 154 I HN -0.015 nan 8.210 nan 0.000 0.438 155 D N 6.346 126.786 120.400 0.066 0.000 2.326 155 D HA 0.682 5.321 4.640 -0.000 0.000 0.248 155 D C -0.914 175.435 176.300 0.082 0.000 1.001 155 D CA -0.227 53.816 54.000 0.071 0.000 0.961 155 D CB 2.039 42.874 40.800 0.060 0.000 1.183 155 D HN 0.266 nan 8.370 nan 0.000 0.502 156 L N 0.877 122.149 121.223 0.082 0.000 2.323 156 L HA 0.590 4.930 4.340 -0.000 0.000 0.265 156 L C -0.105 176.806 176.870 0.068 0.000 1.012 156 L CA -0.887 54.003 54.840 0.084 0.000 0.820 156 L CB 2.044 44.160 42.059 0.095 0.000 1.334 156 L HN 0.398 nan 8.230 nan 0.000 0.427 157 K N -0.694 119.744 120.400 0.063 0.000 2.533 157 K HA 0.773 5.092 4.320 -0.000 0.000 0.272 157 K C -1.221 175.403 176.600 0.041 0.000 0.985 157 K CA -0.778 55.539 56.287 0.049 0.000 0.876 157 K CB 2.194 34.719 32.500 0.042 0.000 1.452 157 K HN 0.573 nan 8.250 nan 0.000 0.439 158 T N -1.991 112.584 114.554 0.034 0.000 2.908 158 T HA 0.310 4.659 4.350 -0.000 0.000 0.290 158 T C -0.248 174.463 174.700 0.019 0.000 1.034 158 T CA -0.687 61.428 62.100 0.026 0.000 1.010 158 T CB 1.550 70.439 68.868 0.036 0.000 1.068 158 T HN 0.513 nan 8.240 nan 0.000 0.481 159 D N 0.512 120.918 120.400 0.011 0.000 2.249 159 D HA 0.152 4.791 4.640 -0.000 0.000 0.205 159 D C 0.746 177.052 176.300 0.010 0.000 0.962 159 D CA 1.076 55.081 54.000 0.007 0.000 0.860 159 D CB 0.512 41.312 40.800 0.000 0.000 0.955 159 D HN 0.724 nan 8.370 nan 0.000 0.505 160 T N -0.449 114.114 114.554 0.014 0.000 2.889 160 T HA 0.158 4.508 4.350 -0.000 0.000 0.315 160 T C -0.786 173.927 174.700 0.022 0.000 1.291 160 T CA -0.729 61.380 62.100 0.015 0.000 1.028 160 T CB 1.767 70.643 68.868 0.014 0.000 1.235 160 T HN -0.135 nan 8.240 nan 0.000 0.491 161 D N 2.012 122.424 120.400 0.020 0.000 2.340 161 D HA 0.035 4.675 4.640 -0.000 0.000 0.220 161 D C 0.026 176.337 176.300 0.019 0.000 1.039 161 D CA 0.101 54.115 54.000 0.022 0.000 0.866 161 D CB 0.311 41.122 40.800 0.018 0.000 0.913 161 D HN 0.338 nan 8.370 nan 0.000 0.523 162 Q N 1.072 120.883 119.800 0.018 0.000 2.331 162 Q HA 0.272 4.612 4.340 -0.000 0.000 0.257 162 Q C -0.170 175.844 176.000 0.023 0.000 0.957 162 Q CA -0.679 55.133 55.803 0.014 0.000 0.923 162 Q CB 2.251 30.995 28.738 0.011 0.000 1.212 162 Q HN 0.022 nan 8.270 nan 0.000 0.443 163 V N 2.680 122.606 119.914 0.020 0.000 2.763 163 V HA -0.091 4.028 4.120 -0.000 0.000 0.306 163 V C 0.644 176.758 176.094 0.033 0.000 1.059 163 V CA 0.106 62.427 62.300 0.036 0.000 1.138 163 V CB 0.620 32.448 31.823 0.008 0.000 0.940 163 V HN 0.631 nan 8.190 nan 0.000 0.489 164 D N 4.101 124.529 120.400 0.047 0.000 2.339 164 D HA 0.154 4.793 4.640 -0.000 0.000 0.256 164 D C 0.428 176.757 176.300 0.049 0.000 1.214 164 D CA 0.223 54.248 54.000 0.041 0.000 0.877 164 D CB 0.906 41.732 40.800 0.042 0.000 1.111 164 D HN 0.462 nan 8.370 nan 0.000 0.478 165 L N 2.847 124.098 121.223 0.047 0.000 2.808 165 L HA 0.021 4.360 4.340 -0.000 0.000 0.246 165 L C 2.070 179.000 176.870 0.099 0.000 1.153 165 L CA -0.067 54.817 54.840 0.073 0.000 0.956 165 L CB 0.133 42.201 42.059 0.015 0.000 1.270 165 L HN 0.335 nan 8.230 nan 0.000 0.528 166 S N -1.941 113.801 115.700 0.070 0.000 2.474 166 S HA -0.062 4.407 4.470 -0.000 0.000 0.235 166 S C 1.502 176.148 174.600 0.076 0.000 0.997 166 S CA 0.844 59.084 58.200 0.067 0.000 0.949 166 S CB -0.050 63.180 63.200 0.051 0.000 0.766 166 S HN 0.280 nan 8.310 nan 0.000 0.517 167 S N 0.027 115.770 115.700 0.071 0.000 2.593 167 S HA 0.317 4.786 4.470 -0.000 0.000 0.236 167 S C -0.224 174.411 174.600 0.057 0.000 0.991 167 S CA -0.731 57.498 58.200 0.047 0.000 0.963 167 S CB -0.245 62.947 63.200 -0.014 0.000 0.865 167 S HN 0.637 nan 8.310 nan 0.000 0.488 168 Y N 2.731 123.039 120.300 0.014 0.000 2.620 168 Y HA 0.105 4.655 4.550 -0.001 0.000 0.330 168 Y C 0.110 176.072 175.900 0.104 0.000 1.186 168 Y CA -0.754 57.372 58.100 0.043 0.000 1.467 168 Y CB 0.113 38.594 38.460 0.034 0.000 1.262 168 Y HN 0.286 nan 8.280 nan 0.000 0.550 169 Y N 6.514 126.434 120.300 -0.633 0.000 2.713 169 Y HA 0.195 4.745 4.550 -0.000 0.000 0.341 169 Y C 0.992 176.809 175.900 -0.137 0.000 1.167 169 Y CA -0.453 57.439 58.100 -0.347 0.000 1.503 169 Y CB 0.380 38.617 38.460 -0.372 0.000 1.199 169 Y HN 0.790 nan 8.280 nan 0.000 0.525 170 A N 3.608 126.278 122.820 -0.251 0.000 2.070 170 A HA -0.105 4.214 4.320 -0.000 0.000 0.220 170 A C 1.773 179.101 177.584 -0.426 0.000 1.159 170 A CA 1.763 53.671 52.037 -0.215 0.000 0.656 170 A CB -0.295 18.648 19.000 -0.095 0.000 0.800 170 A HN 0.634 nan 8.150 nan 0.000 0.453 171 S N -0.440 114.632 115.700 -1.047 0.000 2.601 171 S HA 0.224 4.693 4.470 -0.000 0.000 0.244 171 S C 0.539 174.702 174.600 -0.729 0.000 1.001 171 S CA 0.003 57.730 58.200 -0.788 0.000 0.984 171 S CB -0.067 62.812 63.200 -0.535 0.000 0.842 171 S HN 0.524 nan 8.310 nan 0.000 0.474 172 S N 1.880 117.191 115.700 -0.648 0.000 2.559 172 S HA 0.043 4.513 4.470 -0.000 0.000 0.282 172 S C 1.451 176.011 174.600 -0.066 0.000 1.336 172 S CA -0.109 58.044 58.200 -0.077 0.000 1.037 172 S CB 0.407 63.664 63.200 0.096 0.000 0.853 172 S HN 0.208 nan 8.310 nan 0.000 0.523 173 K N 2.139 122.485 120.400 -0.091 0.000 2.211 173 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 173 K C -0.300 175.952 176.600 -0.581 0.000 1.047 173 K CA 1.299 57.360 56.287 -0.377 0.000 0.935 173 K CB -0.301 31.858 32.500 -0.568 0.000 0.728 173 K HN 0.660 nan 8.250 nan 0.000 0.452 174 Y N 1.147 121.556 120.300 0.182 0.000 2.376 174 Y HA 0.194 4.744 4.550 -0.001 0.000 0.340 174 Y C 0.211 176.261 175.900 0.251 0.000 0.965 174 Y CA -1.565 56.679 58.100 0.240 0.000 1.078 174 Y CB 1.280 39.931 38.460 0.318 0.000 1.193 174 Y HN -0.008 nan 8.280 nan 0.000 0.452 175 E N 2.761 123.132 120.200 0.286 0.000 2.231 175 E HA 0.509 4.859 4.350 -0.000 0.000 0.277 175 E C -1.031 175.609 176.600 0.067 0.000 0.999 175 E CA -0.782 55.704 56.400 0.143 0.000 0.827 175 E CB 1.355 31.102 29.700 0.078 0.000 1.101 175 E HN 0.365 nan 8.360 nan 0.000 0.393 176 I N 4.159 124.628 120.570 -0.168 0.000 2.342 176 I HA 0.050 4.220 4.170 -0.000 0.000 0.291 176 I C 0.941 177.013 176.117 -0.076 0.000 1.010 176 I CA -0.359 60.834 61.300 -0.177 0.000 1.308 176 I CB 0.801 38.529 38.000 -0.453 0.000 1.400 176 I HN 0.819 nan 8.210 nan 0.000 0.488 177 L N 4.340 125.559 121.223 -0.006 0.000 2.253 177 L HA 0.086 4.425 4.340 -0.000 0.000 0.205 177 L C 0.631 177.492 176.870 -0.015 0.000 1.078 177 L CA 0.548 55.384 54.840 -0.007 0.000 0.805 177 L CB -0.057 42.005 42.059 0.005 0.000 0.963 177 L HN 0.795 nan 8.230 nan 0.000 0.459 178 S N -1.133 114.563 115.700 -0.008 0.000 2.567 178 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 178 S C -1.061 173.531 174.600 -0.012 0.000 1.152 178 S CA -0.448 57.744 58.200 -0.013 0.000 0.835 178 S CB 2.389 65.587 63.200 -0.003 0.000 1.115 178 S HN 0.079 nan 8.310 nan 0.000 0.459 179 A N 1.419 124.225 122.820 -0.024 0.000 2.466 179 A HA 0.829 5.149 4.320 -0.000 0.000 0.284 179 A C -0.292 177.275 177.584 -0.028 0.000 1.049 179 A CA -0.256 51.762 52.037 -0.032 0.000 0.760 179 A CB 1.005 19.973 19.000 -0.053 0.000 1.274 179 A HN 1.783 nan 8.150 nan 0.000 0.412 180 T N -0.173 114.362 114.554 -0.031 0.000 2.916 180 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 180 T C -0.794 173.887 174.700 -0.033 0.000 1.055 180 T CA -0.678 61.410 62.100 -0.019 0.000 1.009 180 T CB 1.711 70.575 68.868 -0.007 0.000 1.118 180 T HN 0.984 nan 8.240 nan 0.000 0.497 181 Q N 0.603 120.401 119.800 -0.002 0.000 2.275 181 Q HA 0.608 4.948 4.340 -0.000 0.000 0.266 181 Q C -1.576 174.445 176.000 0.036 0.000 1.002 181 Q CA -0.902 54.911 55.803 0.016 0.000 0.761 181 Q CB 1.822 30.616 28.738 0.092 0.000 1.255 181 Q HN 0.625 nan 8.270 nan 0.000 0.446 182 T N 2.116 116.690 114.554 0.033 0.000 2.881 182 T HA 0.350 4.700 4.350 -0.000 0.000 0.291 182 T C -0.644 174.084 174.700 0.047 0.000 0.990 182 T CA -0.695 61.426 62.100 0.035 0.000 0.976 182 T CB 1.521 70.403 68.868 0.024 0.000 0.970 182 T HN 0.551 nan 8.240 nan 0.000 0.438 183 R N 2.706 123.236 120.500 0.050 0.000 2.537 183 R HA 0.199 4.539 4.340 -0.000 0.000 0.280 183 R C -0.495 175.834 176.300 0.049 0.000 1.058 183 R CA 0.260 56.394 56.100 0.056 0.000 1.057 183 R CB 0.440 30.772 30.300 0.053 0.000 0.973 183 R HN 0.634 nan 8.270 nan 0.000 0.438 184 Q N 2.505 122.339 119.800 0.057 0.000 2.397 184 Q HA 0.409 4.748 4.340 -0.000 0.000 0.275 184 Q C -1.371 174.662 176.000 0.055 0.000 1.090 184 Q CA -1.097 54.737 55.803 0.050 0.000 0.809 184 Q CB 3.004 31.774 28.738 0.054 0.000 1.362 184 Q HN 0.371 nan 8.270 nan 0.000 0.431 185 V N 1.848 121.783 119.914 0.035 0.000 2.409 185 V HA 0.329 4.449 4.120 -0.000 0.000 0.291 185 V C -0.398 175.693 176.094 -0.006 0.000 1.020 185 V CA -0.925 61.390 62.300 0.026 0.000 0.848 185 V CB 1.273 33.108 31.823 0.019 0.000 0.990 185 V HN 0.650 nan 8.190 nan 0.000 0.430 186 Q N 2.441 122.216 119.800 -0.042 0.000 2.266 186 Q HA 0.514 4.854 4.340 -0.000 0.000 0.261 186 Q C -1.018 174.850 176.000 -0.220 0.000 0.985 186 Q CA -0.670 55.011 55.803 -0.203 0.000 0.873 186 Q CB 2.786 31.273 28.738 -0.419 0.000 1.306 186 Q HN 0.906 nan 8.270 nan 0.000 0.447 187 H N 1.011 119.876 119.070 -0.342 0.000 2.589 187 H HA 0.412 4.968 4.556 -0.001 0.000 0.335 187 H C -1.627 173.525 175.328 -0.294 0.000 1.019 187 H CA -0.328 55.574 56.048 -0.243 0.000 1.213 187 H CB 0.518 30.222 29.762 -0.097 0.000 1.472 187 H HN 0.484 nan 8.280 nan 0.000 0.508 188 Y N 2.439 122.437 120.300 -0.503 0.000 2.387 188 Y HA 0.144 4.694 4.550 -0.001 0.000 0.330 188 Y C 1.699 177.256 175.900 -0.571 0.000 1.133 188 Y CA -0.263 57.580 58.100 -0.428 0.000 1.152 188 Y CB 1.966 40.220 38.460 -0.344 0.000 1.215 188 Y HN 0.806 nan 8.280 nan 0.000 0.466 189 S N -0.897 114.727 115.700 -0.127 0.000 2.447 189 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 189 S C 1.814 176.382 174.600 -0.054 0.000 1.006 189 S CA 0.935 59.091 58.200 -0.072 0.000 0.957 189 S CB -1.103 62.101 63.200 0.006 0.000 0.773 189 S HN 0.927 nan 8.310 nan 0.000 0.507 190 C N 0.744 120.003 119.300 -0.069 0.000 2.425 190 C HA 0.242 4.702 4.460 -0.000 0.000 0.277 190 C C 1.193 176.165 174.990 -0.031 0.000 1.280 190 C CA -0.853 58.128 59.018 -0.063 0.000 1.744 190 C CB -1.874 25.798 27.740 -0.114 0.000 1.989 190 C HN 0.633 nan 8.230 nan 0.000 0.491 191 C N 1.022 120.303 119.300 -0.031 0.000 2.547 191 C HA 0.513 4.973 4.460 -0.000 0.000 0.313 191 C C -1.166 173.857 174.990 0.056 0.000 1.191 191 C CA -0.647 58.391 59.018 0.034 0.000 1.474 191 C CB 1.621 29.424 27.740 0.104 0.000 2.081 191 C HN 0.367 nan 8.230 nan 0.000 0.476 192 P HA -0.006 nan 4.420 nan 0.000 0.231 192 P C -0.009 177.295 177.300 0.007 0.000 1.168 192 P CA 0.957 64.134 63.100 0.128 0.000 0.779 192 P CB 0.381 32.171 31.700 0.149 0.000 0.844 193 E N 1.720 121.795 120.200 -0.208 0.000 2.338 193 E HA 0.246 4.595 4.350 -0.000 0.000 0.272 193 E C -2.296 174.044 176.600 -0.433 0.000 1.029 193 E CA -2.073 53.869 56.400 -0.763 0.000 0.872 193 E CB -0.389 28.712 29.700 -0.998 0.000 1.015 193 E HN 0.230 nan 8.360 nan 0.000 0.417 194 P HA 0.106 nan 4.420 nan 0.000 0.274 194 P C -1.262 175.790 177.300 -0.413 0.000 1.231 194 P CA -0.162 62.813 63.100 -0.208 0.000 0.790 194 P CB 0.400 32.036 31.700 -0.106 0.000 0.951 195 Y N 1.208 121.443 120.300 -0.108 0.000 2.376 195 Y HA 0.446 4.995 4.550 -0.001 0.000 0.340 195 Y C 0.121 176.031 175.900 0.017 0.000 0.965 195 Y CA -0.784 57.298 58.100 -0.031 0.000 1.078 195 Y CB 1.445 39.911 38.460 0.009 0.000 1.193 195 Y HN 0.099 nan 8.280 nan 0.000 0.452 196 I N 3.285 123.970 120.570 0.192 0.000 2.474 196 I HA 0.393 4.563 4.170 -0.000 0.000 0.294 196 I C -0.736 175.507 176.117 0.209 0.000 1.005 196 I CA -1.034 60.359 61.300 0.155 0.000 1.113 196 I CB 1.372 39.437 38.000 0.107 0.000 1.289 196 I HN 0.744 nan 8.210 nan 0.000 0.436 197 D N 3.818 124.312 120.400 0.158 0.000 2.579 197 D HA 0.603 5.242 4.640 -0.000 0.000 0.257 197 D C -1.381 174.974 176.300 0.091 0.000 1.176 197 D CA -0.619 53.449 54.000 0.112 0.000 0.914 197 D CB 2.048 42.897 40.800 0.082 0.000 1.431 197 D HN 0.112 nan 8.370 nan 0.000 0.454 198 V N 1.118 121.092 119.914 0.100 0.000 2.384 198 V HA 0.438 4.558 4.120 -0.000 0.000 0.287 198 V C -0.567 175.593 176.094 0.109 0.000 1.020 198 V CA -0.813 61.561 62.300 0.123 0.000 0.850 198 V CB 1.082 33.013 31.823 0.179 0.000 0.987 198 V HN 0.625 nan 8.190 nan 0.000 0.436 199 N N 4.168 122.900 118.700 0.053 0.000 2.414 199 N HA 0.343 5.082 4.740 -0.000 0.000 0.256 199 N C -0.909 174.578 175.510 -0.039 0.000 1.029 199 N CA -0.386 52.668 53.050 0.006 0.000 0.948 199 N CB 1.243 39.737 38.487 0.011 0.000 1.102 199 N HN 0.587 nan 8.380 nan 0.000 0.496 200 L N 5.204 126.360 121.223 -0.111 0.000 2.260 200 L HA 0.497 4.837 4.340 -0.000 0.000 0.289 200 L C -1.227 175.545 176.870 -0.163 0.000 1.057 200 L CA -0.426 54.272 54.840 -0.236 0.000 0.811 200 L CB 0.819 42.576 42.059 -0.504 0.000 1.184 200 L HN 0.268 nan 8.230 nan 0.000 0.429 201 V N 6.116 125.972 119.914 -0.096 0.000 2.409 201 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 201 V C -0.406 175.684 176.094 -0.007 0.000 1.020 201 V CA -0.640 61.643 62.300 -0.028 0.000 0.848 201 V CB 1.756 33.579 31.823 -0.000 0.000 0.990 201 V HN 0.508 nan 8.190 nan 0.000 0.430 202 V N 4.773 124.721 119.914 0.057 0.000 2.487 202 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 202 V C -0.152 176.091 176.094 0.249 0.000 1.028 202 V CA -0.906 61.458 62.300 0.107 0.000 0.860 202 V CB 1.910 33.770 31.823 0.062 0.000 0.991 202 V HN 0.847 nan 8.190 nan 0.000 0.427 203 K N 5.501 126.013 120.400 0.188 0.000 2.265 203 K HA 0.724 5.044 4.320 -0.000 0.000 0.267 203 K C -1.358 175.373 176.600 0.219 0.000 0.994 203 K CA -0.396 55.981 56.287 0.150 0.000 0.860 203 K CB 1.155 33.681 32.500 0.043 0.000 1.099 203 K HN 0.645 nan 8.250 nan 0.000 0.448 204 F N 1.334 121.280 119.950 -0.006 0.000 2.645 204 F HA 0.624 5.150 4.527 -0.000 0.000 0.310 204 F C -1.248 174.586 175.800 0.058 0.000 1.102 204 F CA -1.227 56.783 58.000 0.016 0.000 0.952 204 F CB 1.193 40.206 39.000 0.021 0.000 1.326 204 F HN 0.513 nan 8.300 nan 0.000 0.456 205 R N 0.161 120.771 120.500 0.184 0.000 2.764 205 R HA 0.481 4.820 4.340 -0.000 0.000 0.270 205 R C -1.673 174.805 176.300 0.297 0.000 1.014 205 R CA -1.040 55.130 56.100 0.117 0.000 0.904 205 R CB 1.864 32.179 30.300 0.024 0.000 1.236 205 R HN 0.770 nan 8.270 nan 0.000 0.466 206 E N 2.020 122.364 120.200 0.240 0.000 2.414 206 E HA 0.011 4.361 4.350 -0.000 0.000 0.263 206 E C -0.140 176.484 176.600 0.040 0.000 1.000 206 E CA -0.110 56.361 56.400 0.119 0.000 0.914 206 E CB 1.058 30.797 29.700 0.066 0.000 0.948 206 E HN 0.313 nan 8.360 nan 0.000 0.444 207 R N 0.000 120.487 120.500 -0.021 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 207 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535