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 2fli_1_B DATA FIRST_RESID 2 DATA SEQUENCE STLKIAPSIL AADYANFASE LARIEETDAE YVHIDIMDGQ FVPNISFGAD DATA SEQUENCE VVASMRKHSK LVFDCHLMVV DPERYVEAFA QAGADIMTIH TESTRHIHGA DATA SEQUENCE LQKIKAAGMK AGVVINPGTP ATALEPLLDL VDQVLIMTVN PGFGGQAFIP DATA SEQUENCE ECLEKVATVA KWRDEKGLSF DIEVDGGVDN KTIRACYEAG ANVFVAGSYL DATA SEQUENCE FKASDLVSQV QTLRTAL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.630 174.600 0.049 0.000 1.055 2 S CA 0.000 58.213 58.200 0.021 0.000 1.107 2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 3 T N 1.780 116.355 114.554 0.036 0.000 2.904 3 T HA 0.649 4.999 4.350 -0.000 0.000 0.290 3 T C 0.070 174.795 174.700 0.042 0.000 1.018 3 T CA -0.538 61.585 62.100 0.038 0.000 1.075 3 T CB 0.719 69.603 68.868 0.027 0.000 0.986 3 T HN 0.304 nan 8.240 nan 0.000 0.523 4 L N 2.377 123.635 121.223 0.058 0.000 2.276 4 L HA 0.482 4.822 4.340 -0.000 0.000 0.286 4 L C 0.560 177.466 176.870 0.060 0.000 1.061 4 L CA -0.657 54.251 54.840 0.113 0.000 0.807 4 L CB 0.752 42.887 42.059 0.127 0.000 1.177 4 L HN 0.642 nan 8.230 nan 0.000 0.429 5 K N 4.168 124.577 120.400 0.015 0.000 2.318 5 K HA 0.628 4.948 4.320 -0.000 0.000 0.249 5 K C -1.142 175.464 176.600 0.011 0.000 0.942 5 K CA -0.925 55.309 56.287 -0.087 0.000 0.808 5 K CB 2.882 35.146 32.500 -0.393 0.000 1.189 5 K HN 0.313 nan 8.250 nan 0.000 0.428 6 I N 1.774 122.357 120.570 0.021 0.000 2.354 6 I HA 0.306 4.476 4.170 -0.000 0.000 0.292 6 I C -0.214 175.954 176.117 0.084 0.000 0.989 6 I CA -0.676 60.679 61.300 0.093 0.000 1.188 6 I CB 1.256 39.306 38.000 0.083 0.000 1.342 6 I HN 0.710 nan 8.210 nan 0.000 0.457 7 A N 8.778 131.673 122.820 0.124 0.000 2.664 7 A HA 0.681 5.001 4.320 -0.000 0.000 0.338 7 A C -2.561 175.167 177.584 0.239 0.000 1.280 7 A CA -1.392 50.777 52.037 0.221 0.000 0.809 7 A CB 0.128 19.291 19.000 0.271 0.000 1.114 7 A HN 0.379 nan 8.150 nan 0.000 0.479 8 P HA 0.035 nan 4.420 nan 0.000 0.264 8 P C 0.177 177.712 177.300 0.392 0.000 1.193 8 P CA 0.493 63.767 63.100 0.289 0.000 0.763 8 P CB 0.920 32.760 31.700 0.233 0.000 0.810 9 S N 3.380 119.335 115.700 0.424 0.000 2.439 9 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 9 S C 1.242 176.050 174.600 0.346 0.000 1.170 9 S CA -0.504 57.938 58.200 0.403 0.000 1.054 9 S CB -0.525 62.887 63.200 0.353 0.000 0.956 9 S HN 0.312 nan 8.310 nan 0.000 0.490 10 I N 5.925 126.650 120.570 0.259 0.000 2.700 10 I HA -0.030 4.140 4.170 -0.000 0.000 0.261 10 I C 1.711 177.973 176.117 0.243 0.000 1.219 10 I CA 0.792 62.174 61.300 0.137 0.000 1.463 10 I CB -0.239 37.801 38.000 0.066 0.000 1.092 10 I HN 0.775 nan 8.210 nan 0.000 0.452 11 L N 0.519 121.964 121.223 0.370 0.000 2.265 11 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 11 L C 2.104 179.173 176.870 0.332 0.000 1.117 11 L CA 1.835 56.985 54.840 0.516 0.000 0.782 11 L CB -0.568 41.711 42.059 0.366 0.000 0.914 11 L HN 0.262 nan 8.230 nan 0.000 0.441 12 A N -1.385 121.473 122.820 0.062 0.000 2.308 12 A HA 0.650 4.970 4.320 -0.000 0.000 0.217 12 A C 1.159 178.441 177.584 -0.503 0.000 1.216 12 A CA 0.327 52.309 52.037 -0.091 0.000 0.864 12 A CB -0.551 18.527 19.000 0.130 0.000 0.902 12 A HN 0.392 nan 8.150 nan 0.000 0.499 13 A N -0.227 122.142 122.820 -0.752 0.000 2.239 13 A HA 0.507 4.827 4.320 -0.000 0.000 0.303 13 A C -0.338 176.933 177.584 -0.522 0.000 1.114 13 A CA -0.326 51.173 52.037 -0.897 0.000 0.871 13 A CB 0.136 18.590 19.000 -0.910 0.000 1.201 13 A HN 0.174 nan 8.150 nan 0.000 0.506 14 D N -0.511 119.671 120.400 -0.363 0.000 2.359 14 D HA 0.184 4.824 4.640 -0.000 0.000 0.250 14 D C 0.189 176.225 176.300 -0.440 0.000 1.264 14 D CA 0.098 53.888 54.000 -0.350 0.000 0.911 14 D CB -0.141 40.541 40.800 -0.196 0.000 1.056 14 D HN 0.352 nan 8.370 nan 0.000 0.499 15 Y N 2.541 122.513 120.300 -0.545 0.000 2.403 15 Y HA -0.037 4.513 4.550 -0.000 0.000 0.291 15 Y C 2.313 177.662 175.900 -0.918 0.000 1.143 15 Y CA 0.751 58.234 58.100 -1.029 0.000 1.257 15 Y CB -0.873 37.320 38.460 -0.445 0.000 0.984 15 Y HN 0.553 nan 8.280 nan 0.000 0.550 16 A N -0.571 122.051 122.820 -0.330 0.000 2.238 16 A HA 0.025 4.345 4.320 -0.000 0.000 0.208 16 A C 0.775 178.234 177.584 -0.209 0.000 1.177 16 A CA 0.501 52.409 52.037 -0.215 0.000 0.804 16 A CB -0.260 18.668 19.000 -0.121 0.000 0.823 16 A HN 0.302 nan 8.150 nan 0.000 0.482 17 N N -0.888 117.644 118.700 -0.281 0.000 2.673 17 N HA 0.196 4.936 4.740 -0.000 0.000 0.265 17 N C -0.490 174.948 175.510 -0.120 0.000 1.709 17 N CA -0.232 52.722 53.050 -0.159 0.000 0.792 17 N CB 0.441 38.869 38.487 -0.099 0.000 1.286 17 N HN 0.148 nan 8.380 nan 0.000 0.506 18 F N 1.660 121.574 119.950 -0.061 0.000 2.161 18 F HA -0.135 4.392 4.527 0.000 0.000 0.300 18 F C 2.487 178.247 175.800 -0.067 0.000 1.089 18 F CA 1.223 59.181 58.000 -0.070 0.000 1.282 18 F CB -0.380 38.555 39.000 -0.108 0.000 1.010 18 F HN 0.318 nan 8.300 nan 0.000 0.485 19 A N 0.206 123.042 122.820 0.026 0.000 1.851 19 A HA -0.255 4.065 4.320 -0.000 0.000 0.216 19 A C 2.432 180.016 177.584 0.000 0.000 1.195 19 A CA 2.771 54.727 52.037 -0.137 0.000 0.622 19 A CB -1.401 17.328 19.000 -0.451 0.000 0.831 19 A HN 0.414 nan 8.150 nan 0.000 0.444 20 S N -0.437 115.262 115.700 -0.001 0.000 2.382 20 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 20 S C 1.639 176.291 174.600 0.087 0.000 1.027 20 S CA 1.373 59.595 58.200 0.035 0.000 0.991 20 S CB -0.432 62.777 63.200 0.015 0.000 0.823 20 S HN 0.553 nan 8.310 nan 0.000 0.469 21 E N 1.610 121.877 120.200 0.111 0.000 2.110 21 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 21 E C 2.132 178.876 176.600 0.240 0.000 0.988 21 E CA 0.862 57.381 56.400 0.198 0.000 0.804 21 E CB -0.460 29.346 29.700 0.178 0.000 0.745 21 E HN 0.556 nan 8.360 nan 0.000 0.458 22 L N 0.401 121.749 121.223 0.208 0.000 2.093 22 L HA -0.110 4.229 4.340 -0.000 0.000 0.208 22 L C 2.504 179.484 176.870 0.182 0.000 1.085 22 L CA 0.976 55.945 54.840 0.216 0.000 0.755 22 L CB -0.409 41.787 42.059 0.230 0.000 0.904 22 L HN 0.049 nan 8.230 nan 0.000 0.435 23 A N 0.073 122.981 122.820 0.147 0.000 1.930 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 23 A C 2.368 180.012 177.584 0.099 0.000 1.175 23 A CA 1.285 53.391 52.037 0.115 0.000 0.627 23 A CB -0.400 18.654 19.000 0.090 0.000 0.815 23 A HN 0.313 nan 8.150 nan 0.000 0.443 24 R N -0.466 120.097 120.500 0.106 0.000 2.081 24 R HA -0.035 4.305 4.340 -0.000 0.000 0.235 24 R C 1.938 178.276 176.300 0.064 0.000 1.131 24 R CA 1.561 57.707 56.100 0.076 0.000 0.960 24 R CB -0.477 29.875 30.300 0.087 0.000 0.856 24 R HN 0.574 nan 8.270 nan 0.000 0.436 25 I N 0.954 121.589 120.570 0.110 0.000 2.226 25 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 25 I C 1.727 177.900 176.117 0.093 0.000 1.100 25 I CA 1.385 62.746 61.300 0.101 0.000 1.374 25 I CB -0.314 37.793 38.000 0.178 0.000 1.057 25 I HN 0.208 nan 8.210 nan 0.000 0.413 26 E N 0.674 120.938 120.200 0.107 0.000 2.472 26 E HA -0.183 4.167 4.350 -0.000 0.000 0.200 26 E C 1.676 178.314 176.600 0.065 0.000 1.046 26 E CA 0.567 57.023 56.400 0.094 0.000 0.871 26 E CB -0.024 29.736 29.700 0.100 0.000 0.806 26 E HN 0.564 nan 8.360 nan 0.000 0.533 27 E N 0.528 120.758 120.200 0.051 0.000 2.299 27 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 27 E C 1.201 177.814 176.600 0.020 0.000 0.998 27 E CA 0.719 57.138 56.400 0.031 0.000 0.851 27 E CB 0.237 29.950 29.700 0.022 0.000 0.795 27 E HN 0.195 nan 8.360 nan 0.000 0.492 28 T N -0.257 114.309 114.554 0.021 0.000 2.810 28 T HA 0.056 4.406 4.350 -0.000 0.000 0.277 28 T C 0.607 175.324 174.700 0.027 0.000 0.973 28 T CA -0.345 61.761 62.100 0.010 0.000 0.949 28 T CB 1.087 69.953 68.868 -0.004 0.000 1.075 28 T HN -0.081 nan 8.240 nan 0.000 0.537 29 D N -0.636 119.777 120.400 0.022 0.000 2.325 29 D HA 0.322 4.962 4.640 -0.000 0.000 0.225 29 D C 0.724 177.053 176.300 0.049 0.000 1.096 29 D CA -0.390 53.629 54.000 0.031 0.000 0.844 29 D CB -0.557 40.252 40.800 0.016 0.000 0.925 29 D HN 0.775 nan 8.370 nan 0.000 0.513 30 A N 1.310 124.166 122.820 0.061 0.000 2.477 30 A HA 0.237 4.557 4.320 -0.000 0.000 0.246 30 A C 1.361 179.026 177.584 0.134 0.000 1.078 30 A CA -0.328 51.764 52.037 0.092 0.000 0.770 30 A CB 0.422 19.485 19.000 0.104 0.000 1.011 30 A HN 0.318 nan 8.150 nan 0.000 0.494 31 E N 1.238 121.537 120.200 0.165 0.000 2.431 31 E HA 0.060 4.410 4.350 -0.000 0.000 0.200 31 E C -0.715 176.171 176.600 0.476 0.000 0.995 31 E CA 0.458 57.012 56.400 0.257 0.000 0.915 31 E CB 0.040 29.875 29.700 0.225 0.000 0.930 31 E HN 0.616 nan 8.360 nan 0.000 0.496 32 Y N 0.296 120.676 120.300 0.132 0.000 2.549 32 Y HA 0.499 5.049 4.550 -0.000 0.000 0.339 32 Y C -0.120 175.886 175.900 0.176 0.000 1.053 32 Y CA -2.115 56.080 58.100 0.159 0.000 1.105 32 Y CB 2.227 40.779 38.460 0.153 0.000 1.258 32 Y HN -0.316 nan 8.280 nan 0.000 0.478 33 V N 2.272 122.374 119.914 0.313 0.000 2.380 33 V HA 0.182 4.302 4.120 -0.000 0.000 0.286 33 V C -0.907 175.266 176.094 0.132 0.000 1.015 33 V CA -0.862 61.553 62.300 0.192 0.000 0.834 33 V CB 0.824 32.677 31.823 0.050 0.000 1.009 33 V HN 0.715 nan 8.190 nan 0.000 0.428 34 H N 5.278 124.429 119.070 0.135 0.000 2.742 34 H HA 0.559 5.115 4.556 -0.000 0.000 0.302 34 H C -0.450 174.924 175.328 0.077 0.000 1.069 34 H CA -0.023 56.101 56.048 0.126 0.000 1.446 34 H CB 0.695 30.569 29.762 0.185 0.000 1.462 34 H HN 0.586 nan 8.280 nan 0.000 0.499 35 I N 5.269 125.687 120.570 -0.253 0.000 2.390 35 I HA 0.141 4.311 4.170 -0.000 0.000 0.283 35 I C -0.548 175.522 176.117 -0.079 0.000 1.016 35 I CA -0.743 60.496 61.300 -0.102 0.000 1.151 35 I CB 1.306 39.192 38.000 -0.190 0.000 1.293 35 I HN 0.536 nan 8.210 nan 0.000 0.458 36 D N 7.520 127.961 120.400 0.069 0.000 2.339 36 D HA 0.279 4.919 4.640 -0.000 0.000 0.241 36 D C -0.090 176.064 176.300 -0.242 0.000 1.183 36 D CA -0.125 53.835 54.000 -0.067 0.000 0.859 36 D CB 1.854 42.662 40.800 0.013 0.000 1.067 36 D HN 0.192 nan 8.370 nan 0.000 0.484 37 I N 3.208 123.627 120.570 -0.251 0.000 2.315 37 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 37 I C 0.418 176.378 176.117 -0.262 0.000 1.006 37 I CA -0.293 60.851 61.300 -0.259 0.000 1.265 37 I CB 0.588 38.480 38.000 -0.181 0.000 1.387 37 I HN 0.177 nan 8.210 nan 0.000 0.475 38 M N 5.721 125.159 119.600 -0.269 0.000 2.259 38 M HA 0.264 4.744 4.480 -0.000 0.000 0.304 38 M C -0.149 176.089 176.300 -0.103 0.000 1.019 38 M CA -0.642 54.563 55.300 -0.159 0.000 0.922 38 M CB 2.526 35.033 32.600 -0.155 0.000 1.600 38 M HN 0.475 nan 8.290 nan 0.000 0.433 39 D N 0.598 120.984 120.400 -0.022 0.000 2.402 39 D HA 0.196 4.836 4.640 -0.000 0.000 0.216 39 D C 1.134 177.453 176.300 0.031 0.000 1.128 39 D CA 0.367 54.377 54.000 0.016 0.000 0.833 39 D CB 0.232 41.078 40.800 0.077 0.000 0.971 39 D HN 0.955 nan 8.370 nan 0.000 0.503 40 G N 0.259 109.071 108.800 0.020 0.000 2.189 40 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 40 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 40 G C 1.085 176.003 174.900 0.030 0.000 0.975 40 G CA 0.761 45.874 45.100 0.021 0.000 0.644 40 G HN 0.391 nan 8.290 nan 0.000 0.537 41 Q N -1.458 118.375 119.800 0.054 0.000 2.606 41 Q HA 0.338 4.678 4.340 -0.000 0.000 0.215 41 Q C 2.104 178.141 176.000 0.061 0.000 0.908 41 Q CA 0.760 56.598 55.803 0.058 0.000 0.908 41 Q CB -0.449 28.339 28.738 0.084 0.000 1.120 41 Q HN 0.551 nan 8.270 nan 0.000 0.628 42 F N 2.102 122.025 119.950 -0.045 0.000 2.186 42 F HA -0.078 4.449 4.527 0.000 0.000 0.299 42 F C 0.970 176.710 175.800 -0.100 0.000 1.090 42 F CA 0.472 58.422 58.000 -0.084 0.000 1.307 42 F CB 0.468 39.397 39.000 -0.119 0.000 1.019 42 F HN -0.114 nan 8.300 nan 0.000 0.489 43 V N -4.830 115.072 119.914 -0.019 0.000 3.102 43 V HA 0.433 4.553 4.120 -0.000 0.000 0.312 43 V C -2.100 173.983 176.094 -0.018 0.000 1.135 43 V CA -1.861 60.395 62.300 -0.074 0.000 1.022 43 V CB 0.964 32.775 31.823 -0.020 0.000 1.056 43 V HN -0.275 nan 8.190 nan 0.000 0.436 44 P HA -0.058 nan 4.420 nan 0.000 0.215 44 P C 0.142 177.457 177.300 0.025 0.000 1.153 44 P CA 1.331 64.443 63.100 0.019 0.000 0.853 44 P CB 0.068 31.795 31.700 0.045 0.000 0.788 45 N N -0.500 118.221 118.700 0.036 0.000 2.476 45 N HA 0.311 5.051 4.740 -0.000 0.000 0.276 45 N C -0.096 175.405 175.510 -0.015 0.000 1.204 45 N CA -0.493 52.569 53.050 0.020 0.000 0.974 45 N CB 1.021 39.533 38.487 0.043 0.000 1.204 45 N HN -0.079 nan 8.380 nan 0.000 0.543 46 I N 0.769 121.320 120.570 -0.032 0.000 2.362 46 I HA 0.118 4.288 4.170 -0.000 0.000 0.289 46 I C 1.278 177.310 176.117 -0.140 0.000 0.994 46 I CA -0.261 60.996 61.300 -0.071 0.000 1.158 46 I CB 1.463 39.442 38.000 -0.034 0.000 1.315 46 I HN 0.595 nan 8.210 nan 0.000 0.451 47 S N 6.732 122.249 115.700 -0.305 0.000 2.356 47 S HA 0.445 4.915 4.470 -0.000 0.000 0.179 47 S C 0.017 174.290 174.600 -0.545 0.000 0.940 47 S CA 0.189 58.017 58.200 -0.620 0.000 0.955 47 S CB 0.112 62.626 63.200 -1.143 0.000 0.861 47 S HN 0.469 nan 8.310 nan 0.000 0.527 48 F N -0.874 119.008 119.950 -0.112 0.000 2.693 48 F HA 0.878 5.405 4.527 -0.000 0.000 0.309 48 F C 0.169 175.908 175.800 -0.102 0.000 1.129 48 F CA -1.071 56.859 58.000 -0.116 0.000 0.948 48 F CB 0.814 39.717 39.000 -0.162 0.000 1.315 48 F HN 0.554 nan 8.300 nan 0.000 0.447 49 G N -0.149 108.712 108.800 0.101 0.000 2.828 49 G HA2 0.555 4.515 3.960 -0.000 0.000 0.244 49 G HA3 0.555 4.515 3.960 -0.000 0.000 0.244 49 G C 0.592 175.432 174.900 -0.100 0.000 1.365 49 G CA -0.525 44.564 45.100 -0.017 0.000 1.041 49 G HN 1.055 nan 8.290 nan 0.000 0.560 50 A N -0.452 122.118 122.820 -0.417 0.000 1.908 50 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 50 A C 1.915 179.284 177.584 -0.359 0.000 1.181 50 A CA 2.386 53.963 52.037 -0.768 0.000 0.627 50 A CB -0.566 17.824 19.000 -1.017 0.000 0.818 50 A HN 0.459 nan 8.150 nan 0.000 0.445 51 D N -0.615 119.653 120.400 -0.220 0.000 2.219 51 D HA -0.060 4.580 4.640 -0.000 0.000 0.205 51 D C 1.946 178.188 176.300 -0.097 0.000 0.970 51 D CA 1.040 54.964 54.000 -0.128 0.000 0.851 51 D CB -0.156 40.596 40.800 -0.080 0.000 0.943 51 D HN 0.235 nan 8.370 nan 0.000 0.488 52 V N 0.178 120.031 119.914 -0.102 0.000 2.453 52 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 52 V C 2.547 178.525 176.094 -0.193 0.000 1.048 52 V CA 0.754 62.966 62.300 -0.146 0.000 1.049 52 V CB -0.130 31.586 31.823 -0.179 0.000 0.672 52 V HN 0.055 nan 8.190 nan 0.000 0.457 53 V N 0.507 120.341 119.914 -0.133 0.000 2.407 53 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 53 V C 2.709 178.838 176.094 0.058 0.000 1.055 53 V CA 1.963 64.241 62.300 -0.037 0.000 1.049 53 V CB -1.065 30.810 31.823 0.087 0.000 0.662 53 V HN 0.559 nan 8.190 nan 0.000 0.455 54 A N -0.812 121.993 122.820 -0.025 0.000 1.933 54 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 54 A C 2.550 180.137 177.584 0.004 0.000 1.175 54 A CA 2.234 54.259 52.037 -0.020 0.000 0.628 54 A CB -0.674 18.287 19.000 -0.064 0.000 0.814 54 A HN 0.488 nan 8.150 nan 0.000 0.444 55 S N -1.004 114.699 115.700 0.005 0.000 2.387 55 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 55 S C 2.076 176.762 174.600 0.143 0.000 1.026 55 S CA 1.501 59.733 58.200 0.054 0.000 0.972 55 S CB -0.412 62.814 63.200 0.043 0.000 0.814 55 S HN 0.548 nan 8.310 nan 0.000 0.477 56 M N 0.505 120.168 119.600 0.106 0.000 2.175 56 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 56 M C 2.282 178.791 176.300 0.347 0.000 1.063 56 M CA 1.373 56.801 55.300 0.213 0.000 1.119 56 M CB -0.343 32.276 32.600 0.031 0.000 1.377 56 M HN 0.184 nan 8.290 nan 0.000 0.415 57 R N 2.145 122.794 120.500 0.248 0.000 2.133 57 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 57 R C 1.710 177.899 176.300 -0.185 0.000 1.151 57 R CA 1.808 57.827 56.100 -0.134 0.000 0.971 57 R CB -0.502 29.703 30.300 -0.158 0.000 0.866 57 R HN 0.499 nan 8.270 nan 0.000 0.447 58 K N -1.570 118.732 120.400 -0.163 0.000 2.505 58 K HA -0.030 4.290 4.320 -0.000 0.000 0.192 58 K C 0.066 176.397 176.600 -0.450 0.000 1.025 58 K CA 0.784 56.885 56.287 -0.310 0.000 1.086 58 K CB 0.163 32.446 32.500 -0.363 0.000 0.840 58 K HN 0.351 nan 8.250 nan 0.000 0.514 59 H N 0.054 119.145 119.070 0.036 0.000 2.662 59 H HA 0.243 4.799 4.556 0.000 0.000 0.268 59 H C -0.657 174.728 175.328 0.094 0.000 1.152 59 H CA -0.201 55.887 56.048 0.067 0.000 1.072 59 H CB 1.078 30.895 29.762 0.093 0.000 1.660 59 H HN 0.151 nan 8.280 nan 0.000 0.584 60 S N 0.322 116.095 115.700 0.122 0.000 2.535 60 S HA 0.321 4.791 4.470 -0.000 0.000 0.272 60 S C -0.171 174.415 174.600 -0.022 0.000 1.149 60 S CA -0.681 57.597 58.200 0.129 0.000 0.888 60 S CB 1.649 65.058 63.200 0.348 0.000 1.110 60 S HN 0.249 nan 8.310 nan 0.000 0.463 61 K N 2.678 123.089 120.400 0.017 0.000 2.387 61 K HA 0.378 4.698 4.320 -0.000 0.000 0.203 61 K C 0.009 176.612 176.600 0.006 0.000 1.030 61 K CA -0.068 56.201 56.287 -0.029 0.000 1.099 61 K CB 0.267 32.765 32.500 -0.003 0.000 0.863 61 K HN 0.481 nan 8.250 nan 0.000 0.529 62 L N 1.101 122.374 121.223 0.084 0.000 2.468 62 L HA 0.215 4.555 4.340 -0.000 0.000 0.254 62 L C 0.481 177.435 176.870 0.141 0.000 1.171 62 L CA -0.920 54.010 54.840 0.150 0.000 0.809 62 L CB 0.737 42.940 42.059 0.239 0.000 1.155 62 L HN -0.218 nan 8.230 nan 0.000 0.473 63 V N 1.377 121.359 119.914 0.113 0.000 2.479 63 V HA -0.029 4.091 4.120 -0.000 0.000 0.281 63 V C -0.069 176.101 176.094 0.127 0.000 1.031 63 V CA 0.074 62.348 62.300 -0.043 0.000 1.038 63 V CB -0.009 31.541 31.823 -0.454 0.000 0.981 63 V HN 0.262 nan 8.190 nan 0.000 0.478 64 F N 3.771 123.634 119.950 -0.145 0.000 2.423 64 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 64 F C 0.625 176.341 175.800 -0.139 0.000 1.170 64 F CA -1.399 56.546 58.000 -0.092 0.000 1.163 64 F CB 0.410 39.385 39.000 -0.042 0.000 1.318 64 F HN 0.518 nan 8.300 nan 0.000 0.569 65 D N 3.537 123.908 120.400 -0.048 0.000 2.494 65 D HA 0.155 4.795 4.640 -0.000 0.000 0.217 65 D C -0.688 175.502 176.300 -0.183 0.000 1.153 65 D CA -0.098 53.851 54.000 -0.085 0.000 0.954 65 D CB -0.035 40.819 40.800 0.090 0.000 1.034 65 D HN 0.273 nan 8.370 nan 0.000 0.518 66 C N 3.799 123.005 119.300 -0.156 0.000 2.415 66 C HA 0.287 4.747 4.460 -0.000 0.000 0.369 66 C C 0.366 175.223 174.990 -0.221 0.000 1.279 66 C CA -0.710 58.174 59.018 -0.224 0.000 1.886 66 C CB -0.440 27.166 27.740 -0.223 0.000 2.468 66 C HN 0.581 nan 8.230 nan 0.000 0.553 67 H N 2.990 121.837 119.070 -0.372 0.000 2.595 67 H HA 0.471 5.027 4.556 -0.000 0.000 0.313 67 H C -1.218 173.982 175.328 -0.214 0.000 1.023 67 H CA -0.965 54.934 56.048 -0.248 0.000 1.218 67 H CB 0.526 30.192 29.762 -0.161 0.000 1.403 67 H HN 0.531 nan 8.280 nan 0.000 0.477 68 L N 6.479 127.662 121.223 -0.067 0.000 2.282 68 L HA 0.203 4.543 4.340 -0.000 0.000 0.287 68 L C 0.198 176.938 176.870 -0.216 0.000 1.075 68 L CA 0.254 54.966 54.840 -0.213 0.000 0.839 68 L CB 0.772 42.686 42.059 -0.242 0.000 1.219 68 L HN 0.743 nan 8.230 nan 0.000 0.434 69 M N 5.167 124.575 119.600 -0.319 0.000 3.512 69 M HA 0.319 4.799 4.480 -0.000 0.000 0.231 69 M C -0.565 175.623 176.300 -0.187 0.000 1.345 69 M CA -0.305 54.784 55.300 -0.352 0.000 1.504 69 M CB 0.159 32.666 32.600 -0.155 0.000 1.074 69 M HN 0.400 nan 8.290 nan 0.000 0.615 70 V N -0.953 118.796 119.914 -0.275 0.000 3.078 70 V HA 0.789 4.909 4.120 -0.000 0.000 0.311 70 V C -0.225 175.853 176.094 -0.027 0.000 1.138 70 V CA -1.137 61.150 62.300 -0.021 0.000 1.007 70 V CB 1.844 33.712 31.823 0.076 0.000 1.045 70 V HN 0.217 nan 8.190 nan 0.000 0.432 71 V N 0.228 120.214 119.914 0.120 0.000 2.649 71 V HA 0.511 4.631 4.120 -0.000 0.000 0.292 71 V C 0.126 176.260 176.094 0.067 0.000 1.055 71 V CA 0.004 62.373 62.300 0.115 0.000 1.023 71 V CB 0.532 32.436 31.823 0.135 0.000 0.992 71 V HN 1.129 nan 8.190 nan 0.000 0.480 72 D N 2.926 123.351 120.400 0.041 0.000 2.812 72 D HA -0.128 4.512 4.640 -0.000 0.000 0.237 72 D C -1.509 174.791 176.300 -0.000 0.000 1.162 72 D CA 0.923 54.931 54.000 0.014 0.000 0.740 72 D CB -0.722 40.075 40.800 -0.006 0.000 1.000 72 D HN 0.726 nan 8.370 nan 0.000 0.416 73 P HA -0.202 nan 4.420 nan 0.000 0.222 73 P C 1.473 178.809 177.300 0.060 0.000 1.147 73 P CA 1.148 64.296 63.100 0.080 0.000 0.790 73 P CB 0.265 31.974 31.700 0.015 0.000 0.780 74 E N 1.959 122.167 120.200 0.014 0.000 2.219 74 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 74 E C 1.887 178.479 176.600 -0.014 0.000 0.998 74 E CA 1.090 57.497 56.400 0.011 0.000 0.818 74 E CB -1.110 28.594 29.700 0.008 0.000 0.741 74 E HN 0.477 nan 8.360 nan 0.000 0.477 75 R N 0.116 120.551 120.500 -0.109 0.000 2.280 75 R HA -0.055 4.285 4.340 -0.000 0.000 0.207 75 R C 1.020 177.208 176.300 -0.187 0.000 1.043 75 R CA 0.959 56.933 56.100 -0.211 0.000 1.006 75 R CB -0.537 29.535 30.300 -0.381 0.000 0.885 75 R HN 0.272 nan 8.270 nan 0.000 0.467 76 Y N 0.236 120.603 120.300 0.113 0.000 2.458 76 Y HA 0.149 4.699 4.550 -0.000 0.000 0.256 76 Y C 2.033 178.099 175.900 0.278 0.000 1.159 76 Y CA -0.631 57.598 58.100 0.215 0.000 1.261 76 Y CB 0.829 39.512 38.460 0.372 0.000 1.119 76 Y HN -0.188 nan 8.280 nan 0.000 0.524 77 V N 0.546 120.623 119.914 0.272 0.000 2.287 77 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 77 V C 2.304 178.509 176.094 0.184 0.000 1.053 77 V CA 2.461 64.882 62.300 0.202 0.000 1.027 77 V CB -0.329 31.553 31.823 0.100 0.000 0.646 77 V HN 0.485 nan 8.190 nan 0.000 0.447 78 E N 0.126 120.404 120.200 0.128 0.000 2.077 78 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 78 E C 2.231 178.876 176.600 0.074 0.000 0.989 78 E CA 1.280 57.730 56.400 0.083 0.000 0.800 78 E CB -0.229 29.501 29.700 0.049 0.000 0.746 78 E HN 0.554 nan 8.360 nan 0.000 0.452 79 A N 0.400 123.272 122.820 0.086 0.000 1.883 79 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 79 A C 1.884 179.369 177.584 -0.164 0.000 1.186 79 A CA 1.422 53.431 52.037 -0.048 0.000 0.624 79 A CB -0.899 18.062 19.000 -0.065 0.000 0.822 79 A HN 0.377 nan 8.150 nan 0.000 0.444 80 F N -0.191 119.790 119.950 0.051 0.000 2.367 80 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 80 F C 2.660 178.475 175.800 0.024 0.000 1.094 80 F CA 0.666 58.684 58.000 0.030 0.000 1.409 80 F CB -0.234 38.782 39.000 0.028 0.000 1.064 80 F HN 0.261 nan 8.300 nan 0.000 0.528 81 A N -0.432 122.484 122.820 0.160 0.000 1.898 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 81 A C 2.188 179.794 177.584 0.037 0.000 1.181 81 A CA 1.197 53.287 52.037 0.088 0.000 0.620 81 A CB -0.486 18.553 19.000 0.065 0.000 0.819 81 A HN 0.239 nan 8.150 nan 0.000 0.442 82 Q N -0.624 119.184 119.800 0.012 0.000 2.224 82 Q HA -0.014 4.326 4.340 -0.000 0.000 0.203 82 Q C 2.219 178.196 176.000 -0.039 0.000 0.970 82 Q CA 1.305 57.096 55.803 -0.020 0.000 0.865 82 Q CB -0.492 28.227 28.738 -0.030 0.000 0.922 82 Q HN 0.663 nan 8.270 nan 0.000 0.445 83 A N -0.299 122.491 122.820 -0.050 0.000 2.119 83 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 83 A C 1.495 179.081 177.584 0.003 0.000 1.152 83 A CA 1.305 53.310 52.037 -0.054 0.000 0.708 83 A CB -0.109 18.809 19.000 -0.136 0.000 0.805 83 A HN 0.428 nan 8.150 nan 0.000 0.460 84 G N -2.346 106.463 108.800 0.015 0.000 2.138 84 G HA2 0.192 4.152 3.960 -0.000 0.000 0.193 84 G HA3 0.192 4.152 3.960 -0.000 0.000 0.193 84 G C 0.300 175.218 174.900 0.030 0.000 0.998 84 G CA 0.108 45.188 45.100 -0.034 0.000 0.668 84 G HN 1.478 nan 8.290 nan 0.000 0.516 85 A N 0.044 122.963 122.820 0.164 0.000 2.477 85 A HA 0.553 4.873 4.320 -0.000 0.000 0.246 85 A C 1.109 178.750 177.584 0.095 0.000 1.078 85 A CA 0.867 53.036 52.037 0.219 0.000 0.770 85 A CB 0.343 19.503 19.000 0.266 0.000 1.011 85 A HN 0.215 nan 8.150 nan 0.000 0.494 86 D N 0.943 121.384 120.400 0.070 0.000 2.324 86 D HA 0.177 4.817 4.640 -0.000 0.000 0.212 86 D C 0.192 176.476 176.300 -0.028 0.000 0.984 86 D CA 1.166 55.161 54.000 -0.009 0.000 0.885 86 D CB 0.300 41.067 40.800 -0.056 0.000 0.996 86 D HN 0.567 nan 8.370 nan 0.000 0.505 87 I N 0.728 121.276 120.570 -0.035 0.000 2.582 87 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 87 I C -0.753 175.331 176.117 -0.055 0.000 1.066 87 I CA -0.598 60.673 61.300 -0.048 0.000 1.053 87 I CB 2.863 40.823 38.000 -0.066 0.000 1.241 87 I HN -0.283 nan 8.210 nan 0.000 0.421 88 M N 4.794 124.355 119.600 -0.065 0.000 2.085 88 M HA 0.413 4.893 4.480 -0.000 0.000 0.309 88 M C -1.267 174.968 176.300 -0.109 0.000 0.947 88 M CA -0.142 55.090 55.300 -0.112 0.000 0.918 88 M CB 1.574 34.117 32.600 -0.095 0.000 1.504 88 M HN 0.537 nan 8.290 nan 0.000 0.420 89 T N 6.285 120.765 114.554 -0.123 0.000 2.758 89 T HA 0.646 4.996 4.350 -0.000 0.000 0.285 89 T C -0.386 174.244 174.700 -0.116 0.000 0.981 89 T CA -0.515 61.508 62.100 -0.129 0.000 0.965 89 T CB 0.467 69.240 68.868 -0.159 0.000 0.927 89 T HN 0.655 nan 8.240 nan 0.000 0.448 90 I N -0.374 120.114 120.570 -0.136 0.000 2.740 90 I HA 0.565 4.735 4.170 -0.000 0.000 0.303 90 I C -0.267 175.749 176.117 -0.168 0.000 1.044 90 I CA -1.252 59.978 61.300 -0.117 0.000 1.064 90 I CB 1.685 39.633 38.000 -0.086 0.000 1.249 90 I HN 0.464 nan 8.210 nan 0.000 0.433 91 H N 2.978 121.956 119.070 -0.154 0.000 2.646 91 H HA 0.099 4.655 4.556 -0.000 0.000 0.325 91 H C 0.876 176.177 175.328 -0.044 0.000 1.075 91 H CA 0.575 56.558 56.048 -0.108 0.000 1.421 91 H CB 1.921 31.517 29.762 -0.276 0.000 1.461 91 H HN 0.868 nan 8.280 nan 0.000 0.525 92 T N 0.445 115.056 114.554 0.095 0.000 2.881 92 T HA -0.145 4.205 4.350 -0.000 0.000 0.270 92 T C 1.188 175.964 174.700 0.125 0.000 1.068 92 T CA 1.111 63.256 62.100 0.075 0.000 1.131 92 T CB 0.044 68.945 68.868 0.055 0.000 0.871 92 T HN 0.467 nan 8.240 nan 0.000 0.479 93 E N 1.892 122.233 120.200 0.234 0.000 2.435 93 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 93 E C 2.198 178.986 176.600 0.314 0.000 1.029 93 E CA 0.764 57.324 56.400 0.266 0.000 0.865 93 E CB -0.069 29.835 29.700 0.341 0.000 0.833 93 E HN 0.788 nan 8.360 nan 0.000 0.510 94 S N -1.103 114.738 115.700 0.235 0.000 2.575 94 S HA 0.105 4.575 4.470 -0.000 0.000 0.215 94 S C 0.750 175.397 174.600 0.078 0.000 0.966 94 S CA 0.078 58.363 58.200 0.142 0.000 0.911 94 S CB 0.354 63.448 63.200 -0.176 0.000 0.780 94 S HN 0.099 nan 8.310 nan 0.000 0.514 95 T N 0.078 114.668 114.554 0.060 0.000 2.840 95 T HA 0.429 4.779 4.350 -0.000 0.000 0.317 95 T C -0.253 174.434 174.700 -0.021 0.000 1.401 95 T CA -0.807 61.312 62.100 0.031 0.000 1.028 95 T CB 1.451 70.346 68.868 0.044 0.000 1.317 95 T HN 0.102 nan 8.240 nan 0.000 0.495 96 R N 0.736 121.169 120.500 -0.111 0.000 2.297 96 R HA 0.137 4.477 4.340 -0.000 0.000 0.197 96 R C 0.166 176.172 176.300 -0.491 0.000 0.943 96 R CA 0.312 56.230 56.100 -0.303 0.000 1.038 96 R CB 0.069 30.110 30.300 -0.432 0.000 0.957 96 R HN 0.521 nan 8.270 nan 0.000 0.484 97 H N -0.036 119.049 119.070 0.026 0.000 2.386 97 H HA 0.083 4.639 4.556 -0.000 0.000 0.232 97 H C 0.708 176.058 175.328 0.038 0.000 1.416 97 H CA -0.502 55.565 56.048 0.032 0.000 1.285 97 H CB 0.660 30.436 29.762 0.024 0.000 1.625 97 H HN 0.023 nan 8.280 nan 0.000 0.521 98 I N 0.633 121.261 120.570 0.096 0.000 2.361 98 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 98 I C 2.473 178.626 176.117 0.060 0.000 1.133 98 I CA 1.531 62.865 61.300 0.057 0.000 1.413 98 I CB -0.293 37.720 38.000 0.023 0.000 1.073 98 I HN 0.486 nan 8.210 nan 0.000 0.424 99 H N 0.380 119.463 119.070 0.021 0.000 2.299 99 H HA -0.076 4.480 4.556 -0.000 0.000 0.302 99 H C 2.131 177.464 175.328 0.009 0.000 1.078 99 H CA 1.881 57.932 56.048 0.004 0.000 1.323 99 H CB -0.565 29.200 29.762 0.005 0.000 1.381 99 H HN 0.400 nan 8.280 nan 0.000 0.498 100 G N 0.132 109.075 108.800 0.238 0.000 2.422 100 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 100 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 100 G C 1.970 176.903 174.900 0.055 0.000 1.146 100 G CA 1.199 46.382 45.100 0.139 0.000 0.769 100 G HN 0.580 nan 8.290 nan 0.000 0.547 101 A N 0.598 123.449 122.820 0.052 0.000 1.902 101 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 101 A C 2.427 180.000 177.584 -0.018 0.000 1.181 101 A CA 1.319 53.367 52.037 0.019 0.000 0.623 101 A CB -0.381 18.634 19.000 0.025 0.000 0.818 101 A HN 0.368 nan 8.150 nan 0.000 0.443 102 L N -0.983 120.206 121.223 -0.056 0.000 2.093 102 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 102 L C 2.865 179.685 176.870 -0.084 0.000 1.085 102 L CA 1.435 56.216 54.840 -0.097 0.000 0.755 102 L CB -0.581 41.374 42.059 -0.174 0.000 0.904 102 L HN 0.474 nan 8.230 nan 0.000 0.435 103 Q N 0.023 119.778 119.800 -0.075 0.000 2.124 103 Q HA -0.271 4.069 4.340 -0.000 0.000 0.202 103 Q C 2.204 178.196 176.000 -0.014 0.000 0.977 103 Q CA 1.602 57.383 55.803 -0.037 0.000 0.850 103 Q CB -0.117 28.630 28.738 0.015 0.000 0.901 103 Q HN 0.381 nan 8.270 nan 0.000 0.429 104 K N 0.990 121.386 120.400 -0.006 0.000 2.057 104 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 104 K C 1.897 178.499 176.600 0.004 0.000 1.049 104 K CA 1.047 57.335 56.287 0.002 0.000 0.931 104 K CB -0.039 32.465 32.500 0.008 0.000 0.714 104 K HN 0.133 nan 8.250 nan 0.000 0.440 105 I N 1.144 121.711 120.570 -0.005 0.000 2.179 105 I HA -0.286 3.884 4.170 -0.000 0.000 0.242 105 I C 2.298 178.413 176.117 -0.004 0.000 1.088 105 I CA 1.088 62.386 61.300 -0.002 0.000 1.357 105 I CB -0.216 37.772 38.000 -0.021 0.000 1.051 105 I HN 0.108 nan 8.210 nan 0.000 0.409 106 K N 1.072 121.463 120.400 -0.015 0.000 2.026 106 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 106 K C 2.205 178.803 176.600 -0.002 0.000 1.048 106 K CA 1.689 57.969 56.287 -0.012 0.000 0.929 106 K CB -0.581 31.906 32.500 -0.020 0.000 0.713 106 K HN 0.324 nan 8.250 nan 0.000 0.439 107 A N 1.223 124.043 122.820 -0.001 0.000 2.070 107 A HA -0.038 4.282 4.320 -0.000 0.000 0.220 107 A C 2.158 179.746 177.584 0.007 0.000 1.159 107 A CA 1.688 53.727 52.037 0.003 0.000 0.656 107 A CB -0.367 18.635 19.000 0.004 0.000 0.800 107 A HN 0.313 nan 8.150 nan 0.000 0.453 108 A N -1.919 120.908 122.820 0.011 0.000 2.238 108 A HA 0.415 4.735 4.320 -0.000 0.000 0.208 108 A C 1.744 179.338 177.584 0.016 0.000 1.177 108 A CA 1.177 53.225 52.037 0.018 0.000 0.804 108 A CB -0.747 18.272 19.000 0.031 0.000 0.823 108 A HN 1.804 nan 8.150 nan 0.000 0.482 109 G N -1.923 106.882 108.800 0.010 0.000 2.157 109 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.239 109 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.239 109 G C 0.101 175.004 174.900 0.006 0.000 0.982 109 G CA 0.383 45.487 45.100 0.007 0.000 0.650 109 G HN 0.398 nan 8.290 nan 0.000 0.527 110 M N -0.177 119.428 119.600 0.008 0.000 2.654 110 M HA 0.512 4.992 4.480 -0.000 0.000 0.310 110 M C 0.488 176.787 176.300 -0.003 0.000 1.211 110 M CA -0.727 54.576 55.300 0.005 0.000 0.947 110 M CB 1.443 34.052 32.600 0.016 0.000 1.647 110 M HN -0.012 nan 8.290 nan 0.000 0.481 111 K N 0.996 121.392 120.400 -0.007 0.000 2.270 111 K HA 0.525 4.845 4.320 -0.000 0.000 0.276 111 K C -0.681 175.908 176.600 -0.019 0.000 1.023 111 K CA -0.382 55.902 56.287 -0.005 0.000 0.955 111 K CB 0.984 33.486 32.500 0.003 0.000 0.975 111 K HN 0.710 nan 8.250 nan 0.000 0.471 112 A N 1.851 124.655 122.820 -0.027 0.000 2.276 112 A HA 0.598 4.918 4.320 -0.000 0.000 0.316 112 A C -0.064 177.480 177.584 -0.066 0.000 1.229 112 A CA -0.471 51.535 52.037 -0.053 0.000 0.851 112 A CB 1.050 20.009 19.000 -0.069 0.000 1.165 112 A HN 0.756 nan 8.150 nan 0.000 0.513 113 G N 0.487 109.238 108.800 -0.081 0.000 2.482 113 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 113 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 113 G C -0.640 174.176 174.900 -0.139 0.000 1.241 113 G CA -0.205 44.835 45.100 -0.099 0.000 0.967 113 G HN 1.702 nan 8.290 nan 0.000 0.482 114 V N -0.612 119.203 119.914 -0.165 0.000 2.735 114 V HA 0.864 4.984 4.120 -0.000 0.000 0.310 114 V C -0.556 175.413 176.094 -0.209 0.000 1.061 114 V CA -1.125 61.067 62.300 -0.180 0.000 0.913 114 V CB 1.164 32.888 31.823 -0.165 0.000 1.005 114 V HN 0.910 nan 8.190 nan 0.000 0.428 115 V N 5.873 125.619 119.914 -0.280 0.000 2.962 115 V HA 0.809 4.929 4.120 -0.000 0.000 0.313 115 V C -0.663 175.290 176.094 -0.235 0.000 1.099 115 V CA -0.629 61.472 62.300 -0.332 0.000 0.971 115 V CB 2.014 33.477 31.823 -0.600 0.000 1.028 115 V HN 1.194 nan 8.190 nan 0.000 0.430 116 I N 2.390 122.913 120.570 -0.080 0.000 2.647 116 I HA 0.670 4.840 4.170 -0.000 0.000 0.295 116 I C -0.434 175.768 176.117 0.143 0.000 1.078 116 I CA -0.897 60.447 61.300 0.074 0.000 1.048 116 I CB 2.214 40.248 38.000 0.057 0.000 1.239 116 I HN 0.459 nan 8.210 nan 0.000 0.421 117 N N 5.171 124.010 118.700 0.232 0.000 2.444 117 N HA 0.224 4.964 4.740 -0.000 0.000 0.255 117 N C -1.850 173.706 175.510 0.076 0.000 1.255 117 N CA -1.832 51.326 53.050 0.179 0.000 0.933 117 N CB 0.422 38.996 38.487 0.145 0.000 1.143 117 N HN 0.465 nan 8.380 nan 0.000 0.453 118 P HA -0.106 nan 4.420 nan 0.000 0.216 118 P C 0.983 178.279 177.300 -0.007 0.000 1.150 118 P CA 1.458 64.552 63.100 -0.010 0.000 0.843 118 P CB 0.108 31.786 31.700 -0.038 0.000 0.787 119 G N -2.252 106.549 108.800 0.001 0.000 2.880 119 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.209 119 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.209 119 G C 0.331 175.241 174.900 0.016 0.000 1.157 119 G CA 0.236 45.336 45.100 0.001 0.000 0.779 119 G HN 0.209 nan 8.290 nan 0.000 0.539 120 T N 3.564 118.139 114.554 0.035 0.000 2.780 120 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 120 T C -2.220 172.508 174.700 0.046 0.000 0.949 120 T CA -0.933 61.196 62.100 0.049 0.000 1.074 120 T CB 2.108 71.022 68.868 0.077 0.000 0.910 120 T HN 0.023 nan 8.240 nan 0.000 0.501 121 P HA 0.193 nan 4.420 nan 0.000 0.272 121 P C 0.488 177.845 177.300 0.096 0.000 1.223 121 P CA -0.328 62.808 63.100 0.061 0.000 0.784 121 P CB 0.760 32.497 31.700 0.061 0.000 0.923 122 A N 2.884 125.772 122.820 0.114 0.000 2.024 122 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 122 A C 1.924 179.737 177.584 0.381 0.000 1.164 122 A CA 2.281 54.436 52.037 0.197 0.000 0.643 122 A CB -1.920 17.127 19.000 0.079 0.000 0.806 122 A HN 0.680 nan 8.150 nan 0.000 0.451 123 T N -2.040 112.709 114.554 0.325 0.000 2.977 123 T HA 0.100 4.450 4.350 -0.000 0.000 0.271 123 T C 1.691 176.440 174.700 0.080 0.000 1.105 123 T CA 1.169 63.410 62.100 0.236 0.000 1.116 123 T CB -0.424 68.540 68.868 0.159 0.000 0.878 123 T HN 0.567 nan 8.240 nan 0.000 0.509 124 A N 1.287 124.162 122.820 0.091 0.000 2.121 124 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 124 A C 2.175 179.770 177.584 0.017 0.000 1.154 124 A CA 0.713 52.776 52.037 0.044 0.000 0.679 124 A CB -0.450 18.582 19.000 0.053 0.000 0.795 124 A HN 0.475 nan 8.150 nan 0.000 0.458 125 L N -1.077 120.173 121.223 0.043 0.000 2.416 125 L HA 0.045 4.385 4.340 -0.000 0.000 0.216 125 L C 2.099 178.904 176.870 -0.108 0.000 1.098 125 L CA 1.370 56.208 54.840 -0.004 0.000 0.840 125 L CB -1.362 40.744 42.059 0.079 0.000 0.981 125 L HN 0.567 nan 8.230 nan 0.000 0.462 126 E N 1.461 121.517 120.200 -0.239 0.000 2.065 126 E HA -0.222 4.128 4.350 -0.000 0.000 0.201 126 E C -0.797 175.637 176.600 -0.277 0.000 1.016 126 E CA 2.142 58.248 56.400 -0.491 0.000 0.818 126 E CB -0.541 28.776 29.700 -0.638 0.000 0.749 126 E HN 0.257 nan 8.360 nan 0.000 0.453 127 P HA -0.073 nan 4.420 nan 0.000 0.234 127 P C 0.164 177.457 177.300 -0.012 0.000 1.167 127 P CA 0.749 63.808 63.100 -0.068 0.000 0.763 127 P CB 0.250 31.937 31.700 -0.022 0.000 0.835 128 L N -2.802 118.371 121.223 -0.083 0.000 2.766 128 L HA 0.149 4.489 4.340 -0.000 0.000 0.242 128 L C 1.666 178.425 176.870 -0.186 0.000 1.136 128 L CA 0.130 54.892 54.840 -0.130 0.000 0.933 128 L CB -1.347 40.619 42.059 -0.154 0.000 1.241 128 L HN -0.025 nan 8.230 nan 0.000 0.522 129 L N 0.874 121.992 121.223 -0.175 0.000 2.043 129 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 129 L C 2.047 178.869 176.870 -0.080 0.000 1.075 129 L CA 1.731 56.458 54.840 -0.189 0.000 0.752 129 L CB -0.850 41.195 42.059 -0.023 0.000 0.891 129 L HN 0.238 nan 8.230 nan 0.000 0.432 130 D N -0.900 119.485 120.400 -0.024 0.000 2.310 130 D HA -0.093 4.547 4.640 -0.000 0.000 0.212 130 D C 2.036 178.330 176.300 -0.009 0.000 0.965 130 D CA 1.003 55.015 54.000 0.020 0.000 0.879 130 D CB 0.043 40.858 40.800 0.026 0.000 0.921 130 D HN 0.481 nan 8.370 nan 0.000 0.510 131 L N -2.128 119.045 121.223 -0.082 0.000 2.664 131 L HA 0.288 4.628 4.340 -0.000 0.000 0.233 131 L C 0.568 177.373 176.870 -0.108 0.000 1.113 131 L CA -0.367 54.412 54.840 -0.101 0.000 0.896 131 L CB 0.098 42.044 42.059 -0.188 0.000 1.163 131 L HN -0.234 nan 8.230 nan 0.000 0.497 132 V N -2.964 116.863 119.914 -0.146 0.000 2.743 132 V HA 0.443 4.563 4.120 -0.000 0.000 0.301 132 V C 0.135 176.208 176.094 -0.036 0.000 1.057 132 V CA -0.320 61.890 62.300 -0.149 0.000 1.006 132 V CB 1.741 33.396 31.823 -0.279 0.000 1.024 132 V HN 0.119 nan 8.190 nan 0.000 0.473 133 D N 1.049 121.453 120.400 0.006 0.000 2.389 133 D HA 0.132 4.772 4.640 -0.000 0.000 0.206 133 D C 0.471 176.861 176.300 0.149 0.000 1.055 133 D CA 0.690 54.750 54.000 0.100 0.000 0.856 133 D CB 1.050 41.889 40.800 0.064 0.000 0.957 133 D HN 0.787 nan 8.370 nan 0.000 0.509 134 Q N 0.657 120.493 119.800 0.060 0.000 2.352 134 Q HA 0.350 4.690 4.340 -0.000 0.000 0.270 134 Q C -2.193 173.778 176.000 -0.049 0.000 1.006 134 Q CA -0.458 55.392 55.803 0.079 0.000 0.880 134 Q CB 2.524 31.308 28.738 0.077 0.000 1.392 134 Q HN -0.219 nan 8.270 nan 0.000 0.401 135 V N 4.423 124.337 119.914 -0.001 0.000 2.409 135 V HA 0.460 4.580 4.120 -0.000 0.000 0.291 135 V C -0.536 175.537 176.094 -0.035 0.000 1.020 135 V CA -0.706 61.547 62.300 -0.078 0.000 0.848 135 V CB 1.650 33.428 31.823 -0.074 0.000 0.990 135 V HN 0.755 nan 8.190 nan 0.000 0.430 136 L N 6.065 127.232 121.223 -0.094 0.000 2.287 136 L HA 0.582 4.922 4.340 -0.000 0.000 0.287 136 L C -1.056 175.759 176.870 -0.092 0.000 1.022 136 L CA -0.571 54.205 54.840 -0.107 0.000 0.814 136 L CB 1.318 43.261 42.059 -0.193 0.000 1.217 136 L HN 0.463 nan 8.230 nan 0.000 0.420 137 I N 5.955 126.495 120.570 -0.050 0.000 2.307 137 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 137 I C 0.326 176.433 176.117 -0.016 0.000 1.021 137 I CA -0.560 60.724 61.300 -0.026 0.000 1.224 137 I CB 1.402 39.397 38.000 -0.010 0.000 1.376 137 I HN 0.590 nan 8.210 nan 0.000 0.470 138 M N 5.776 125.377 119.600 0.002 0.000 2.252 138 M HA 0.065 4.545 4.480 -0.000 0.000 0.348 138 M C 1.123 177.414 176.300 -0.014 0.000 1.334 138 M CA 0.385 55.705 55.300 0.033 0.000 1.071 138 M CB 0.005 32.666 32.600 0.102 0.000 1.763 138 M HN 0.599 nan 8.290 nan 0.000 0.452 139 T N -0.512 114.031 114.554 -0.018 0.000 3.129 139 T HA 0.468 4.818 4.350 -0.000 0.000 0.267 139 T C 0.273 174.887 174.700 -0.143 0.000 1.018 139 T CA -0.377 61.632 62.100 -0.151 0.000 0.903 139 T CB -0.582 68.198 68.868 -0.146 0.000 1.067 139 T HN 0.595 nan 8.240 nan 0.000 0.549 140 V N -2.681 117.204 119.914 -0.048 0.000 3.178 140 V HA 0.572 4.692 4.120 -0.000 0.000 0.302 140 V C -1.680 174.384 176.094 -0.051 0.000 1.262 140 V CA -1.533 60.738 62.300 -0.048 0.000 1.030 140 V CB 1.750 33.565 31.823 -0.014 0.000 1.074 140 V HN 0.060 nan 8.190 nan 0.000 0.438 141 N N 2.788 121.431 118.700 -0.095 0.000 2.452 141 N HA 0.349 5.089 4.740 -0.000 0.000 0.266 141 N C -2.597 172.811 175.510 -0.170 0.000 1.175 141 N CA -0.716 52.269 53.050 -0.109 0.000 0.945 141 N CB 1.045 39.458 38.487 -0.124 0.000 1.063 141 N HN 0.581 nan 8.380 nan 0.000 0.472 142 P HA -0.007 nan 4.420 nan 0.000 0.266 142 P C 0.867 178.050 177.300 -0.196 0.000 1.186 142 P CA 0.597 63.662 63.100 -0.059 0.000 0.767 142 P CB 0.560 32.300 31.700 0.068 0.000 0.820 143 G N 0.722 109.417 108.800 -0.176 0.000 3.514 143 G HA2 0.020 3.980 3.960 -0.000 0.000 0.197 143 G HA3 0.020 3.980 3.960 -0.000 0.000 0.197 143 G C -0.450 174.474 174.900 0.039 0.000 1.098 143 G CA 0.050 45.072 45.100 -0.130 0.000 0.884 143 G HN 0.566 nan 8.290 nan 0.000 0.433 144 F N -0.914 119.068 119.950 0.054 0.000 2.817 144 F HA 0.771 5.298 4.527 0.000 0.000 0.317 144 F C 0.208 176.064 175.800 0.092 0.000 1.168 144 F CA -1.001 57.040 58.000 0.069 0.000 0.911 144 F CB 0.466 39.499 39.000 0.055 0.000 1.337 144 F HN 0.559 nan 8.300 nan 0.000 0.464 145 G N -0.911 108.123 108.800 0.389 0.000 2.502 145 G HA2 0.518 4.478 3.960 -0.000 0.000 0.305 145 G HA3 0.518 4.478 3.960 -0.000 0.000 0.305 145 G C 0.633 175.725 174.900 0.320 0.000 1.190 145 G CA -0.565 44.706 45.100 0.283 0.000 0.933 145 G HN 2.109 nan 8.290 nan 0.000 0.503 146 G N -1.266 107.676 108.800 0.237 0.000 2.176 146 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 146 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 146 G C 0.451 175.479 174.900 0.213 0.000 0.979 146 G CA 0.612 45.839 45.100 0.211 0.000 0.641 146 G HN 0.793 nan 8.290 nan 0.000 0.530 147 Q N 0.152 120.080 119.800 0.213 0.000 2.417 147 Q HA 0.596 4.936 4.340 -0.000 0.000 0.241 147 Q C 0.754 176.839 176.000 0.140 0.000 1.008 147 Q CA 0.092 55.997 55.803 0.170 0.000 0.901 147 Q CB 0.908 29.682 28.738 0.060 0.000 1.259 147 Q HN 0.755 nan 8.270 nan 0.000 0.489 148 A N 1.673 124.566 122.820 0.122 0.000 2.450 148 A HA 0.137 4.457 4.320 -0.000 0.000 0.255 148 A C -0.548 177.121 177.584 0.142 0.000 1.096 148 A CA -0.258 51.856 52.037 0.128 0.000 0.778 148 A CB -0.147 18.912 19.000 0.098 0.000 1.031 148 A HN 0.620 nan 8.150 nan 0.000 0.494 149 F N 2.666 122.630 119.950 0.024 0.000 2.607 149 F HA 0.227 4.754 4.527 -0.000 0.000 0.374 149 F C 0.286 176.094 175.800 0.013 0.000 1.104 149 F CA -0.002 58.008 58.000 0.017 0.000 1.296 149 F CB 0.260 39.266 39.000 0.009 0.000 1.085 149 F HN 0.454 nan 8.300 nan 0.000 0.584 150 I N 9.314 129.487 120.570 -0.663 0.000 2.412 150 I HA 0.164 4.334 4.170 -0.000 0.000 0.279 150 I C -1.787 173.931 176.117 -0.665 0.000 1.063 150 I CA -1.671 59.347 61.300 -0.470 0.000 1.193 150 I CB 0.933 38.760 38.000 -0.289 0.000 1.370 150 I HN 0.511 nan 8.210 nan 0.000 0.479 151 P HA -0.212 nan 4.420 nan 0.000 0.216 151 P C 1.111 178.327 177.300 -0.140 0.000 1.154 151 P CA 1.411 64.405 63.100 -0.177 0.000 0.865 151 P CB 0.274 31.998 31.700 0.041 0.000 0.789 152 E N -1.275 118.852 120.200 -0.121 0.000 2.219 152 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 152 E C 1.910 178.452 176.600 -0.097 0.000 0.998 152 E CA 1.069 57.418 56.400 -0.085 0.000 0.818 152 E CB -1.425 28.234 29.700 -0.069 0.000 0.741 152 E HN 0.287 nan 8.360 nan 0.000 0.477 153 C N 0.074 119.284 119.300 -0.151 0.000 2.437 153 C HA -0.003 4.457 4.460 -0.000 0.000 0.283 153 C C 2.098 177.036 174.990 -0.087 0.000 1.424 153 C CA -0.067 58.875 59.018 -0.125 0.000 1.782 153 C CB -0.809 26.830 27.740 -0.169 0.000 1.833 153 C HN 0.346 nan 8.230 nan 0.000 0.532 154 L N 1.004 122.182 121.223 -0.075 0.000 2.275 154 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 154 L C 2.317 179.169 176.870 -0.030 0.000 1.119 154 L CA 1.561 56.396 54.840 -0.008 0.000 0.790 154 L CB -0.985 41.107 42.059 0.056 0.000 0.919 154 L HN 0.418 nan 8.230 nan 0.000 0.443 155 E N -0.678 119.493 120.200 -0.049 0.000 2.110 155 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 155 E C 1.992 178.535 176.600 -0.095 0.000 0.988 155 E CA 1.046 57.407 56.400 -0.066 0.000 0.804 155 E CB -0.002 29.661 29.700 -0.062 0.000 0.745 155 E HN 0.468 nan 8.360 nan 0.000 0.458 156 K N 0.276 120.628 120.400 -0.080 0.000 2.217 156 K HA -0.057 4.263 4.320 -0.000 0.000 0.202 156 K C 2.099 178.646 176.600 -0.087 0.000 1.051 156 K CA 0.726 56.959 56.287 -0.090 0.000 0.952 156 K CB 0.142 32.615 32.500 -0.043 0.000 0.736 156 K HN -0.004 nan 8.250 nan 0.000 0.453 157 V N 1.496 121.377 119.914 -0.054 0.000 2.358 157 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 157 V C 2.381 178.436 176.094 -0.065 0.000 1.047 157 V CA 2.027 64.308 62.300 -0.031 0.000 1.035 157 V CB -0.612 31.211 31.823 0.001 0.000 0.658 157 V HN 0.323 nan 8.190 nan 0.000 0.452 158 A N -0.180 122.585 122.820 -0.091 0.000 1.902 158 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 158 A C 2.403 179.866 177.584 -0.203 0.000 1.181 158 A CA 2.449 54.414 52.037 -0.120 0.000 0.623 158 A CB -0.996 17.940 19.000 -0.108 0.000 0.818 158 A HN 0.488 nan 8.150 nan 0.000 0.443 159 T N -0.720 113.661 114.554 -0.289 0.000 2.720 159 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 159 T C 1.872 176.147 174.700 -0.709 0.000 1.037 159 T CA 1.640 63.395 62.100 -0.576 0.000 1.144 159 T CB -0.517 67.967 68.868 -0.640 0.000 0.864 159 T HN 0.276 nan 8.240 nan 0.000 0.444 160 V N 1.281 121.007 119.914 -0.313 0.000 2.453 160 V HA 0.009 4.129 4.120 -0.000 0.000 0.247 160 V C 2.593 178.765 176.094 0.130 0.000 1.048 160 V CA 1.764 64.099 62.300 0.059 0.000 1.049 160 V CB -0.980 30.973 31.823 0.216 0.000 0.672 160 V HN 0.488 nan 8.190 nan 0.000 0.457 161 A N -0.017 122.801 122.820 -0.003 0.000 1.908 161 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 161 A C 2.349 179.910 177.584 -0.039 0.000 1.181 161 A CA 2.279 54.296 52.037 -0.034 0.000 0.627 161 A CB -0.662 18.295 19.000 -0.071 0.000 0.818 161 A HN 0.644 nan 8.150 nan 0.000 0.445 162 K N -1.523 118.823 120.400 -0.089 0.000 2.057 162 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 162 K C 1.830 178.474 176.600 0.074 0.000 1.050 162 K CA 1.497 57.741 56.287 -0.071 0.000 0.935 162 K CB -0.262 32.130 32.500 -0.179 0.000 0.715 162 K HN 0.620 nan 8.250 nan 0.000 0.439 163 W N 1.551 122.877 121.300 0.044 0.000 2.388 163 W HA -0.045 4.615 4.660 0.000 0.000 0.294 163 W C 2.269 178.834 176.519 0.077 0.000 1.212 163 W CA 0.732 58.118 57.345 0.068 0.000 1.271 163 W CB -0.729 28.791 29.460 0.101 0.000 1.126 163 W HN 0.238 nan 8.180 nan 0.000 0.535 164 R N 0.674 121.347 120.500 0.289 0.000 2.081 164 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 164 R C 1.628 177.927 176.300 -0.002 0.000 1.131 164 R CA 2.169 58.298 56.100 0.048 0.000 0.960 164 R CB -0.327 29.758 30.300 -0.358 0.000 0.856 164 R HN -0.052 nan 8.270 nan 0.000 0.436 165 D N 0.357 120.762 120.400 0.008 0.000 2.084 165 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 165 D C 1.785 178.107 176.300 0.037 0.000 0.985 165 D CA 1.361 55.360 54.000 -0.001 0.000 0.826 165 D CB -0.310 40.484 40.800 -0.010 0.000 0.978 165 D HN 0.386 nan 8.370 nan 0.000 0.456 166 E N 0.597 120.847 120.200 0.082 0.000 2.097 166 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 166 E C 1.645 178.290 176.600 0.075 0.000 1.000 166 E CA 1.008 57.462 56.400 0.090 0.000 0.804 166 E CB -0.085 29.702 29.700 0.146 0.000 0.740 166 E HN 0.296 nan 8.360 nan 0.000 0.454 167 K N -0.533 119.921 120.400 0.090 0.000 2.444 167 K HA 0.092 4.412 4.320 -0.000 0.000 0.193 167 K C 0.904 177.534 176.600 0.051 0.000 1.024 167 K CA 0.425 56.755 56.287 0.071 0.000 1.077 167 K CB 0.657 33.212 32.500 0.093 0.000 0.833 167 K HN 0.210 nan 8.250 nan 0.000 0.517 168 G N 2.233 111.053 108.800 0.033 0.000 2.249 168 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 168 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 168 G C 0.050 174.950 174.900 -0.001 0.000 1.036 168 G CA 0.134 45.239 45.100 0.008 0.000 0.824 168 G HN 0.141 nan 8.290 nan 0.000 0.504 169 L N -0.569 120.651 121.223 -0.006 0.000 2.488 169 L HA 0.673 5.013 4.340 -0.000 0.000 0.249 169 L C 1.430 178.212 176.870 -0.147 0.000 1.151 169 L CA 0.081 54.919 54.840 -0.004 0.000 0.806 169 L CB 1.347 43.498 42.059 0.152 0.000 1.261 169 L HN 0.457 nan 8.230 nan 0.000 0.484 170 S N -1.165 114.458 115.700 -0.129 0.000 3.025 170 S HA 0.262 4.732 4.470 -0.000 0.000 0.251 170 S C -0.345 174.176 174.600 -0.131 0.000 0.954 170 S CA -0.801 57.294 58.200 -0.175 0.000 1.092 170 S CB -0.582 62.584 63.200 -0.058 0.000 1.079 170 S HN 0.382 nan 8.310 nan 0.000 0.543 171 F N 0.880 120.841 119.950 0.019 0.000 2.406 171 F HA 0.693 5.220 4.527 -0.000 0.000 0.327 171 F C 0.210 176.016 175.800 0.010 0.000 1.153 171 F CA -0.963 57.046 58.000 0.015 0.000 1.218 171 F CB 0.135 39.142 39.000 0.012 0.000 1.215 171 F HN -0.067 nan 8.300 nan 0.000 0.570 172 D N 1.633 122.171 120.400 0.229 0.000 2.339 172 D HA 0.349 4.989 4.640 -0.000 0.000 0.245 172 D C -0.138 176.273 176.300 0.186 0.000 1.115 172 D CA 0.174 54.243 54.000 0.116 0.000 0.917 172 D CB 1.659 42.509 40.800 0.083 0.000 1.192 172 D HN 0.452 nan 8.370 nan 0.000 0.428 173 I N 1.508 122.112 120.570 0.056 0.000 2.382 173 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 173 I C 0.318 176.379 176.117 -0.094 0.000 1.002 173 I CA -0.499 60.830 61.300 0.049 0.000 1.135 173 I CB 1.619 39.643 38.000 0.039 0.000 1.288 173 I HN 0.201 nan 8.210 nan 0.000 0.448 174 E N 6.235 126.387 120.200 -0.081 0.000 2.221 174 E HA 0.717 5.067 4.350 -0.000 0.000 0.268 174 E C -1.412 175.122 176.600 -0.110 0.000 0.933 174 E CA -0.756 55.551 56.400 -0.154 0.000 0.809 174 E CB 2.511 32.159 29.700 -0.087 0.000 1.190 174 E HN 0.411 nan 8.360 nan 0.000 0.406 175 V N 0.053 119.902 119.914 -0.108 0.000 2.914 175 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 175 V C -1.047 175.055 176.094 0.013 0.000 1.084 175 V CA -0.858 61.446 62.300 0.007 0.000 0.963 175 V CB 1.897 33.800 31.823 0.132 0.000 1.025 175 V HN 0.729 nan 8.190 nan 0.000 0.432 176 D N 1.276 121.701 120.400 0.041 0.000 2.891 176 D HA 0.649 5.289 4.640 -0.000 0.000 0.224 176 D C -0.363 175.996 176.300 0.098 0.000 1.321 176 D CA 1.045 55.060 54.000 0.026 0.000 0.929 176 D CB 1.479 42.237 40.800 -0.069 0.000 1.551 176 D HN 1.754 nan 8.370 nan 0.000 0.574 177 G N 1.585 110.467 108.800 0.136 0.000 3.363 177 G HA2 0.486 4.446 3.960 -0.000 0.000 0.685 177 G HA3 0.486 4.446 3.960 -0.000 0.000 0.685 177 G C 0.731 175.790 174.900 0.265 0.000 1.199 177 G CA 0.231 45.426 45.100 0.159 0.000 0.946 177 G HN 1.529 nan 8.290 nan 0.000 0.558 178 G N -0.696 108.242 108.800 0.230 0.000 2.166 178 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.260 178 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.260 178 G C 0.683 175.654 174.900 0.118 0.000 0.986 178 G CA 0.834 46.087 45.100 0.255 0.000 0.683 178 G HN 1.924 nan 8.290 nan 0.000 0.527 179 V N 2.154 122.126 119.914 0.097 0.000 2.439 179 V HA 0.530 4.650 4.120 -0.000 0.000 0.271 179 V C 0.407 176.411 176.094 -0.149 0.000 1.040 179 V CA 0.533 62.805 62.300 -0.048 0.000 1.002 179 V CB 0.929 32.799 31.823 0.079 0.000 1.000 179 V HN 0.665 nan 8.190 nan 0.000 0.477 180 D N 2.563 122.740 120.400 -0.373 0.000 2.812 180 D HA 0.157 4.797 4.640 -0.000 0.000 0.318 180 D C 0.754 176.624 176.300 -0.716 0.000 1.234 180 D CA -0.361 53.185 54.000 -0.755 0.000 0.989 180 D CB 0.456 40.784 40.800 -0.786 0.000 1.442 180 D HN 0.363 nan 8.370 nan 0.000 0.537 181 N N -0.590 117.550 118.700 -0.933 0.000 2.364 181 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 181 N C 0.892 176.207 175.510 -0.325 0.000 1.022 181 N CA 0.468 53.240 53.050 -0.463 0.000 0.883 181 N CB -0.033 38.291 38.487 -0.272 0.000 0.965 181 N HN 0.217 nan 8.380 nan 0.000 0.438 182 K N -0.276 119.921 120.400 -0.338 0.000 2.367 182 K HA 0.063 4.383 4.320 -0.000 0.000 0.194 182 K C 1.213 177.644 176.600 -0.281 0.000 1.027 182 K CA 1.021 57.163 56.287 -0.242 0.000 1.075 182 K CB 0.599 32.990 32.500 -0.180 0.000 0.845 182 K HN 0.412 nan 8.250 nan 0.000 0.529 183 T N -2.366 111.949 114.554 -0.398 0.000 2.954 183 T HA 0.154 4.504 4.350 -0.000 0.000 0.252 183 T C 1.677 176.102 174.700 -0.458 0.000 0.983 183 T CA -0.365 61.402 62.100 -0.555 0.000 0.941 183 T CB -0.114 68.125 68.868 -1.047 0.000 1.141 183 T HN 0.055 nan 8.240 nan 0.000 0.500 184 I N 1.161 121.506 120.570 -0.375 0.000 2.335 184 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 184 I C 2.680 178.647 176.117 -0.251 0.000 1.129 184 I CA 1.301 62.403 61.300 -0.329 0.000 1.402 184 I CB -0.043 37.691 38.000 -0.444 0.000 1.069 184 I HN 0.109 nan 8.210 nan 0.000 0.424 185 R N 1.324 121.707 120.500 -0.194 0.000 2.073 185 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 185 R C 2.199 178.521 176.300 0.036 0.000 1.134 185 R CA 1.964 58.023 56.100 -0.067 0.000 0.952 185 R CB -0.866 29.394 30.300 -0.067 0.000 0.850 185 R HN 0.466 nan 8.270 nan 0.000 0.433 186 A N -0.392 122.421 122.820 -0.011 0.000 1.908 186 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 186 A C 2.526 180.182 177.584 0.120 0.000 1.181 186 A CA 1.723 53.788 52.037 0.046 0.000 0.627 186 A CB -1.113 17.914 19.000 0.045 0.000 0.818 186 A HN 0.565 nan 8.150 nan 0.000 0.445 187 C N -2.232 117.165 119.300 0.163 0.000 2.413 187 C HA -0.115 4.345 4.460 -0.000 0.000 0.276 187 C C 2.505 177.713 174.990 0.363 0.000 1.248 187 C CA 1.036 60.235 59.018 0.301 0.000 1.742 187 C CB -1.604 26.386 27.740 0.416 0.000 2.017 187 C HN 0.739 nan 8.230 nan 0.000 0.481 188 Y N 2.113 122.561 120.300 0.246 0.000 2.145 188 Y HA -0.171 4.379 4.550 -0.000 0.000 0.286 188 Y C 2.341 178.312 175.900 0.118 0.000 1.145 188 Y CA 1.917 60.164 58.100 0.244 0.000 1.148 188 Y CB -0.721 37.779 38.460 0.067 0.000 0.981 188 Y HN 0.427 nan 8.280 nan 0.000 0.507 189 E N -0.147 120.004 120.200 -0.083 0.000 2.153 189 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 189 E C 2.232 178.750 176.600 -0.136 0.000 0.988 189 E CA 0.859 57.143 56.400 -0.194 0.000 0.811 189 E CB -0.289 29.376 29.700 -0.058 0.000 0.746 189 E HN 0.568 nan 8.360 nan 0.000 0.466 190 A N 0.140 122.936 122.820 -0.039 0.000 2.119 190 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 190 A C 1.844 179.394 177.584 -0.058 0.000 1.153 190 A CA 1.302 53.322 52.037 -0.027 0.000 0.692 190 A CB -0.116 18.904 19.000 0.032 0.000 0.799 190 A HN 0.383 nan 8.150 nan 0.000 0.458 191 G N -3.042 105.712 108.800 -0.077 0.000 2.227 191 G HA2 0.256 4.216 3.960 -0.000 0.000 0.168 191 G HA3 0.256 4.216 3.960 -0.000 0.000 0.168 191 G C 0.275 175.154 174.900 -0.034 0.000 1.006 191 G CA 0.059 45.107 45.100 -0.087 0.000 0.684 191 G HN 1.362 nan 8.290 nan 0.000 0.489 192 A N 0.688 123.523 122.820 0.026 0.000 2.322 192 A HA 0.668 4.988 4.320 -0.000 0.000 0.269 192 A C 1.115 178.651 177.584 -0.080 0.000 1.094 192 A CA 0.476 52.480 52.037 -0.054 0.000 0.807 192 A CB 0.358 19.313 19.000 -0.075 0.000 1.047 192 A HN 0.880 nan 8.150 nan 0.000 0.487 193 N N 0.330 118.841 118.700 -0.315 0.000 2.145 193 N HA 0.079 4.819 4.740 -0.000 0.000 0.219 193 N C -0.950 174.197 175.510 -0.606 0.000 1.266 193 N CA 0.217 53.121 53.050 -0.243 0.000 0.902 193 N CB 0.712 39.180 38.487 -0.033 0.000 1.078 193 N HN 0.251 nan 8.380 nan 0.000 0.513 194 V N 1.820 121.192 119.914 -0.904 0.000 2.487 194 V HA 0.514 4.634 4.120 -0.000 0.000 0.298 194 V C -1.430 174.118 176.094 -0.910 0.000 1.028 194 V CA -0.640 61.236 62.300 -0.707 0.000 0.860 194 V CB 1.061 32.660 31.823 -0.373 0.000 0.991 194 V HN 0.005 nan 8.190 nan 0.000 0.427 195 F N 3.525 123.440 119.950 -0.058 0.000 2.445 195 F HA 0.588 5.115 4.527 0.000 0.000 0.348 195 F C 0.014 175.797 175.800 -0.028 0.000 1.125 195 F CA -0.960 57.023 58.000 -0.030 0.000 0.983 195 F CB 1.649 40.634 39.000 -0.026 0.000 1.198 195 F HN 0.170 nan 8.300 nan 0.000 0.436 196 V N 3.087 123.040 119.914 0.064 0.000 2.546 196 V HA 0.777 4.897 4.120 -0.000 0.000 0.284 196 V C 0.055 176.202 176.094 0.090 0.000 1.050 196 V CA -0.496 61.802 62.300 -0.003 0.000 0.981 196 V CB 1.191 32.830 31.823 -0.305 0.000 0.990 196 V HN 0.887 nan 8.190 nan 0.000 0.474 197 A N 3.281 126.187 122.820 0.144 0.000 2.429 197 A HA 0.773 5.093 4.320 -0.000 0.000 0.289 197 A C 0.339 178.078 177.584 0.258 0.000 1.043 197 A CA 0.159 52.311 52.037 0.192 0.000 0.722 197 A CB 1.632 20.753 19.000 0.202 0.000 1.243 197 A HN 0.882 nan 8.150 nan 0.000 0.415 198 G N 0.755 109.721 108.800 0.278 0.000 2.598 198 G HA2 0.268 4.228 3.960 -0.000 0.000 0.225 198 G HA3 0.268 4.228 3.960 -0.000 0.000 0.225 198 G C 1.774 176.893 174.900 0.365 0.000 1.631 198 G CA 1.239 46.555 45.100 0.360 0.000 0.821 198 G HN 1.443 nan 8.290 nan 0.000 0.610 199 S N 0.086 115.951 115.700 0.276 0.000 2.365 199 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 199 S C 2.212 176.935 174.600 0.205 0.000 1.039 199 S CA 1.998 60.336 58.200 0.231 0.000 1.033 199 S CB -0.924 62.393 63.200 0.195 0.000 0.887 199 S HN 0.441 nan 8.310 nan 0.000 0.447 200 Y N 2.330 122.692 120.300 0.104 0.000 2.256 200 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 200 Y C 1.926 177.841 175.900 0.025 0.000 1.155 200 Y CA 1.294 59.426 58.100 0.053 0.000 1.203 200 Y CB -0.323 38.153 38.460 0.027 0.000 0.980 200 Y HN 0.260 nan 8.280 nan 0.000 0.530 201 L N -2.089 119.087 121.223 -0.078 0.000 2.071 201 L HA -0.096 4.244 4.340 -0.000 0.000 0.201 201 L C 1.950 178.638 176.870 -0.304 0.000 1.076 201 L CA 0.840 55.519 54.840 -0.269 0.000 0.755 201 L CB -0.699 41.233 42.059 -0.210 0.000 0.915 201 L HN 0.053 nan 8.230 nan 0.000 0.445 202 F N 1.118 121.049 119.950 -0.032 0.000 2.641 202 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 202 F C 2.343 178.114 175.800 -0.049 0.000 1.146 202 F CA 0.854 58.839 58.000 -0.026 0.000 1.464 202 F CB -0.388 38.619 39.000 0.011 0.000 1.101 202 F HN 0.141 nan 8.300 nan 0.000 0.585 203 K N 0.280 120.713 120.400 0.055 0.000 2.365 203 K HA 0.196 4.516 4.320 -0.000 0.000 0.199 203 K C 0.833 177.407 176.600 -0.044 0.000 1.045 203 K CA 0.679 56.974 56.287 0.013 0.000 0.962 203 K CB -0.113 32.386 32.500 -0.001 0.000 0.759 203 K HN 0.088 nan 8.250 nan 0.000 0.469 204 A N 1.020 123.774 122.820 -0.109 0.000 2.304 204 A HA 0.240 4.560 4.320 -0.000 0.000 0.301 204 A C 0.955 178.486 177.584 -0.088 0.000 1.132 204 A CA -0.431 51.530 52.037 -0.126 0.000 0.819 204 A CB 1.443 20.317 19.000 -0.209 0.000 1.094 204 A HN 0.208 nan 8.150 nan 0.000 0.492 205 S N 0.217 115.877 115.700 -0.066 0.000 2.395 205 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 205 S C 0.601 175.168 174.600 -0.055 0.000 1.027 205 S CA 1.234 59.408 58.200 -0.043 0.000 0.965 205 S CB -0.160 63.021 63.200 -0.031 0.000 0.812 205 S HN 0.766 nan 8.310 nan 0.000 0.482 206 D N 1.565 121.922 120.400 -0.072 0.000 2.500 206 D HA 0.187 4.827 4.640 -0.000 0.000 0.219 206 D C 0.757 176.994 176.300 -0.105 0.000 1.137 206 D CA -0.249 53.708 54.000 -0.071 0.000 0.946 206 D CB 0.641 41.406 40.800 -0.058 0.000 1.022 206 D HN 0.168 nan 8.370 nan 0.000 0.518 207 L N 4.454 125.604 121.223 -0.122 0.000 2.017 207 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 207 L C 2.438 179.232 176.870 -0.127 0.000 1.073 207 L CA 1.682 56.416 54.840 -0.177 0.000 0.745 207 L CB -0.581 41.351 42.059 -0.211 0.000 0.894 207 L HN 0.442 nan 8.230 nan 0.000 0.432 208 V N -3.736 116.130 119.914 -0.079 0.000 2.392 208 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 208 V C 2.492 178.554 176.094 -0.053 0.000 1.059 208 V CA 2.104 64.373 62.300 -0.052 0.000 1.051 208 V CB -1.507 30.298 31.823 -0.030 0.000 0.658 208 V HN 0.533 nan 8.190 nan 0.000 0.455 209 S N -0.300 115.363 115.700 -0.061 0.000 2.371 209 S HA -0.251 4.219 4.470 -0.000 0.000 0.224 209 S C 2.149 176.709 174.600 -0.068 0.000 1.029 209 S CA 1.747 59.914 58.200 -0.055 0.000 0.978 209 S CB -0.369 62.799 63.200 -0.053 0.000 0.833 209 S HN 0.705 nan 8.310 nan 0.000 0.466 210 Q N 0.807 120.541 119.800 -0.110 0.000 2.124 210 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 210 Q C 1.927 177.876 176.000 -0.086 0.000 0.977 210 Q CA 1.830 57.539 55.803 -0.156 0.000 0.850 210 Q CB -0.556 28.017 28.738 -0.275 0.000 0.901 210 Q HN 0.455 nan 8.270 nan 0.000 0.429 211 V N 0.332 120.200 119.914 -0.077 0.000 2.515 211 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 211 V C 2.165 178.251 176.094 -0.013 0.000 1.058 211 V CA 1.790 64.071 62.300 -0.031 0.000 1.064 211 V CB -0.510 31.291 31.823 -0.038 0.000 0.675 211 V HN 0.365 nan 8.190 nan 0.000 0.461 212 Q N 0.686 120.472 119.800 -0.024 0.000 2.167 212 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 212 Q C 2.349 178.337 176.000 -0.019 0.000 0.970 212 Q CA 2.091 57.880 55.803 -0.025 0.000 0.855 212 Q CB -0.609 28.113 28.738 -0.027 0.000 0.911 212 Q HN 0.828 nan 8.270 nan 0.000 0.438 213 T N -2.102 112.457 114.554 0.009 0.000 2.833 213 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 213 T C 1.762 176.467 174.700 0.008 0.000 1.054 213 T CA 1.158 63.278 62.100 0.034 0.000 1.135 213 T CB -0.298 68.643 68.868 0.122 0.000 0.869 213 T HN 0.266 nan 8.240 nan 0.000 0.466 214 L N -0.176 121.056 121.223 0.016 0.000 2.044 214 L HA 0.030 4.370 4.340 -0.000 0.000 0.205 214 L C 3.397 180.178 176.870 -0.147 0.000 1.075 214 L CA 0.961 55.757 54.840 -0.073 0.000 0.747 214 L CB -0.426 41.611 42.059 -0.037 0.000 0.903 214 L HN 0.127 nan 8.230 nan 0.000 0.435 215 R N 0.193 120.630 120.500 -0.106 0.000 2.080 215 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 215 R C 2.397 178.615 176.300 -0.136 0.000 1.137 215 R CA 2.132 58.156 56.100 -0.126 0.000 0.943 215 R CB -1.455 28.799 30.300 -0.078 0.000 0.846 215 R HN 0.528 nan 8.270 nan 0.000 0.431 216 T N -0.608 113.888 114.554 -0.098 0.000 2.720 216 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 216 T C 2.115 176.747 174.700 -0.113 0.000 1.037 216 T CA 1.467 63.513 62.100 -0.089 0.000 1.144 216 T CB -0.383 68.450 68.868 -0.059 0.000 0.864 216 T HN 0.255 nan 8.240 nan 0.000 0.444 217 A N 1.577 124.319 122.820 -0.131 0.000 1.978 217 A HA 0.231 4.551 4.320 -0.000 0.000 0.220 217 A C 1.491 178.959 177.584 -0.194 0.000 1.170 217 A CA 0.738 52.682 52.037 -0.155 0.000 0.636 217 A CB -0.834 18.055 19.000 -0.184 0.000 0.810 217 A HN 0.603 nan 8.150 nan 0.000 0.448 218 L N 0.000 121.067 121.223 -0.260 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 218 L CA 0.000 54.625 54.840 -0.358 0.000 0.813 218 L CB 0.000 41.755 42.059 -0.507 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502