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 1m41_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLNMFWFLPT HGDGHYLGTE EGSRPVDHGY LQQIAQAADR LGYTGVLIPT DATA SEQUENCE GRSCEDAWLV AASMIPVTQR LKFLVALRPS VTSPTVAARQ AATLDRLSNG DATA SEQUENCE RALFNLVTGS DPQELAGDGV FLDHSERYEA SAEFTQVWRR LLQRETVDFN DATA SEQUENCE GKHIHVRGAK LLFPAIQQPY PPLYFGGSSD VAQELAAEQV DLYLTWGEPP DATA SEQUENCE ELVKEKIEQV RAKAAAHGRK IRFGIRLHVI VRETNDEAWQ AAERLISHLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXLEISPNLW AGVGLVRGGA DATA SEQUENCE GTALVGDGPT VAARINEYAA LGIDSFVLSG YPHLEEAYRV GELLFPLLDV DATA SEQUENCE AIPEIPQPQP L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.626 174.600 0.043 0.000 1.055 1 S CA 0.000 58.206 58.200 0.011 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 L N 2.887 124.139 121.223 0.048 0.000 2.334 2 L HA 0.523 4.863 4.340 0.000 0.000 0.277 2 L C 0.126 177.049 176.870 0.088 0.000 1.075 2 L CA -0.359 54.567 54.840 0.144 0.000 0.804 2 L CB 0.580 42.791 42.059 0.253 0.000 1.174 2 L HN 0.605 nan 8.230 nan 0.000 0.438 3 N N 3.885 122.680 118.700 0.158 0.000 2.462 3 N HA 0.296 5.036 4.740 0.000 0.000 0.242 3 N C -0.521 175.173 175.510 0.307 0.000 1.010 3 N CA -0.421 52.726 53.050 0.161 0.000 0.939 3 N CB 1.389 40.026 38.487 0.250 0.000 1.127 3 N HN 0.398 nan 8.380 nan 0.000 0.509 4 M N 2.836 122.527 119.600 0.152 0.000 2.144 4 M HA 0.408 4.888 4.480 0.000 0.000 0.356 4 M C -0.205 176.346 176.300 0.420 0.000 1.217 4 M CA -0.298 55.199 55.300 0.328 0.000 1.087 4 M CB -0.176 32.465 32.600 0.068 0.000 1.609 4 M HN 0.239 nan 8.290 nan 0.000 0.467 5 F N 1.296 121.493 119.950 0.412 0.000 2.556 5 F HA 0.586 5.113 4.527 -0.000 0.000 0.327 5 F C 0.225 176.262 175.800 0.395 0.000 1.059 5 F CA -0.495 57.705 58.000 0.334 0.000 0.953 5 F CB 2.184 41.274 39.000 0.150 0.000 1.227 5 F HN 0.574 nan 8.300 nan 0.000 0.478 6 W N 1.475 122.839 121.300 0.108 0.000 3.583 6 W HA 0.562 5.221 4.660 -0.001 0.000 0.376 6 W C -1.741 174.834 176.519 0.094 0.000 1.282 6 W CA -0.709 56.582 57.345 -0.090 0.000 0.959 6 W CB 1.656 30.780 29.460 -0.560 0.000 1.968 6 W HN 0.300 nan 8.180 nan 0.000 0.640 7 F N 1.947 121.493 119.950 -0.672 0.000 2.591 7 F HA 0.446 4.973 4.527 -0.000 0.000 0.309 7 F C -1.467 174.161 175.800 -0.286 0.000 1.098 7 F CA -0.813 56.919 58.000 -0.446 0.000 0.937 7 F CB 1.264 39.905 39.000 -0.599 0.000 1.250 7 F HN -0.131 nan 8.300 nan 0.000 0.447 8 L N 7.449 128.358 121.223 -0.523 0.000 2.262 8 L HA 0.471 4.811 4.340 0.000 0.000 0.288 8 L C -2.086 174.597 176.870 -0.311 0.000 1.035 8 L CA -2.584 52.077 54.840 -0.298 0.000 0.820 8 L CB 1.206 43.127 42.059 -0.232 0.000 1.204 8 L HN 0.298 nan 8.230 nan 0.000 0.424 9 P HA 0.057 nan 4.420 nan 0.000 0.225 9 P C 0.805 178.151 177.300 0.077 0.000 1.768 9 P CA -0.153 62.967 63.100 0.033 0.000 0.943 9 P CB -0.468 31.012 31.700 -0.366 0.000 1.936 10 T N -2.997 111.636 114.554 0.132 0.000 3.052 10 T HA -0.188 4.162 4.350 0.000 0.000 0.270 10 T C 1.504 176.315 174.700 0.184 0.000 1.147 10 T CA 1.043 63.211 62.100 0.113 0.000 1.089 10 T CB -1.084 67.819 68.868 0.058 0.000 0.875 10 T HN 0.399 nan 8.240 nan 0.000 0.541 11 H N 0.563 119.696 119.070 0.105 0.000 2.553 11 H HA 0.506 5.062 4.556 0.001 0.000 0.276 11 H C 1.044 176.447 175.328 0.125 0.000 0.979 11 H CA 0.498 56.615 56.048 0.115 0.000 1.268 11 H CB -0.149 29.698 29.762 0.141 0.000 1.450 11 H HN 0.593 nan 8.280 nan 0.000 0.527 12 G N -0.048 108.487 108.800 -0.441 0.000 2.350 12 G HA2 0.277 4.237 3.960 0.000 0.000 0.304 12 G HA3 0.277 4.237 3.960 0.000 0.000 0.304 12 G C -2.341 172.427 174.900 -0.220 0.000 1.421 12 G CA -0.240 44.725 45.100 -0.225 0.000 0.934 12 G HN 0.345 nan 8.290 nan 0.000 0.632 13 D N -1.581 118.823 120.400 0.008 0.000 2.626 13 D HA 0.858 5.498 4.640 0.000 0.000 0.278 13 D C 0.339 176.718 176.300 0.131 0.000 1.211 13 D CA 1.001 55.107 54.000 0.177 0.000 0.903 13 D CB 1.906 42.853 40.800 0.246 0.000 1.408 13 D HN 1.657 nan 8.370 nan 0.000 0.454 14 G N -0.672 108.228 108.800 0.167 0.000 2.317 14 G HA2 0.177 4.137 3.960 0.000 0.000 0.293 14 G HA3 0.177 4.137 3.960 0.000 0.000 0.293 14 G C -0.767 174.089 174.900 -0.074 0.000 1.287 14 G CA -0.468 44.647 45.100 0.025 0.000 0.850 14 G HN 0.487 nan 8.290 nan 0.000 0.515 15 H N -1.309 117.647 119.070 -0.190 0.000 2.648 15 H HA 0.392 4.948 4.556 0.001 0.000 0.265 15 H C -0.396 174.533 175.328 -0.664 0.000 0.961 15 H CA 0.431 56.225 56.048 -0.423 0.000 1.185 15 H CB 0.460 29.802 29.762 -0.701 0.000 1.449 15 H HN 0.326 nan 8.280 nan 0.000 0.523 16 Y N 0.147 120.422 120.300 -0.040 0.000 2.499 16 Y HA 0.418 4.968 4.550 -0.001 0.000 0.347 16 Y C -0.446 175.320 175.900 -0.223 0.000 0.987 16 Y CA -1.279 56.720 58.100 -0.169 0.000 1.044 16 Y CB 1.609 39.872 38.460 -0.329 0.000 1.245 16 Y HN -0.125 nan 8.280 nan 0.000 0.461 17 L N 1.814 123.012 121.223 -0.041 0.000 2.289 17 L HA 0.531 4.871 4.340 0.000 0.000 0.285 17 L C 0.896 177.754 176.870 -0.020 0.000 1.049 17 L CA -0.146 54.623 54.840 -0.118 0.000 0.804 17 L CB 1.331 43.278 42.059 -0.186 0.000 1.195 17 L HN 1.028 nan 8.230 nan 0.000 0.428 18 G N 1.674 110.465 108.800 -0.016 0.000 2.176 18 G HA2 -0.247 3.713 3.960 0.000 0.000 0.253 18 G HA3 -0.247 3.713 3.960 0.000 0.000 0.253 18 G C 0.192 175.107 174.900 0.025 0.000 0.979 18 G CA 0.317 45.423 45.100 0.010 0.000 0.641 18 G HN 0.705 nan 8.290 nan 0.000 0.530 19 T N -1.480 113.088 114.554 0.023 0.000 2.868 19 T HA 0.555 4.905 4.350 0.000 0.000 0.306 19 T C 0.428 175.143 174.700 0.025 0.000 1.224 19 T CA 0.291 62.407 62.100 0.028 0.000 1.012 19 T CB 1.743 70.635 68.868 0.039 0.000 1.221 19 T HN -0.053 nan 8.240 nan 0.000 0.499 20 E N 1.048 121.267 120.200 0.030 0.000 2.482 20 E HA 0.048 4.398 4.350 0.000 0.000 0.196 20 E C 0.366 176.989 176.600 0.039 0.000 1.047 20 E CA 0.199 56.619 56.400 0.034 0.000 0.869 20 E CB 0.216 29.935 29.700 0.031 0.000 0.836 20 E HN 0.629 nan 8.360 nan 0.000 0.520 21 E N -1.011 119.203 120.200 0.024 0.000 2.415 21 E HA 0.161 4.511 4.350 0.000 0.000 0.262 21 E C 0.744 177.420 176.600 0.126 0.000 1.038 21 E CA 0.976 57.390 56.400 0.024 0.000 0.921 21 E CB 0.299 29.935 29.700 -0.107 0.000 0.950 21 E HN 0.209 nan 8.360 nan 0.000 0.438 22 G N 2.806 111.710 108.800 0.173 0.000 2.280 22 G HA2 -0.364 3.596 3.960 0.000 0.000 0.282 22 G HA3 -0.364 3.596 3.960 0.000 0.000 0.282 22 G C 0.427 175.444 174.900 0.195 0.000 1.000 22 G CA 0.802 46.025 45.100 0.205 0.000 0.751 22 G HN 0.572 nan 8.290 nan 0.000 0.515 23 S N -0.925 114.842 115.700 0.111 0.000 2.589 23 S HA 0.540 5.010 4.470 0.000 0.000 0.265 23 S C 0.621 175.236 174.600 0.026 0.000 1.342 23 S CA 0.312 58.549 58.200 0.062 0.000 1.005 23 S CB 0.682 63.906 63.200 0.039 0.000 0.909 23 S HN 0.778 nan 8.310 nan 0.000 0.555 24 R N 2.121 122.598 120.500 -0.038 0.000 2.538 24 R HA 0.479 4.819 4.340 0.000 0.000 0.292 24 R C -3.005 173.192 176.300 -0.172 0.000 1.008 24 R CA -1.868 54.143 56.100 -0.148 0.000 0.896 24 R CB 1.402 31.530 30.300 -0.286 0.000 1.187 24 R HN 0.395 nan 8.270 nan 0.000 0.440 25 P HA 0.068 nan 4.420 nan 0.000 0.271 25 P C -1.085 176.146 177.300 -0.116 0.000 1.220 25 P CA -0.380 62.659 63.100 -0.102 0.000 0.768 25 P CB 1.073 32.735 31.700 -0.062 0.000 0.848 26 V N 4.340 124.253 119.914 -0.001 0.000 2.398 26 V HA 0.468 4.588 4.120 0.000 0.000 0.286 26 V C 0.086 176.248 176.094 0.114 0.000 1.026 26 V CA -0.043 62.328 62.300 0.119 0.000 0.868 26 V CB 1.330 33.230 31.823 0.130 0.000 0.982 26 V HN 0.758 nan 8.190 nan 0.000 0.443 27 D N 1.084 121.578 120.400 0.157 0.000 2.759 27 D HA 0.167 4.807 4.640 0.000 0.000 0.321 27 D C 0.904 177.275 176.300 0.117 0.000 1.267 27 D CA -0.617 53.458 54.000 0.125 0.000 0.933 27 D CB 0.547 41.412 40.800 0.109 0.000 1.431 27 D HN 0.318 nan 8.370 nan 0.000 0.504 28 H N -0.163 118.943 119.070 0.060 0.000 2.352 28 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 28 H C 1.769 177.125 175.328 0.047 0.000 1.097 28 H CA 2.444 58.515 56.048 0.039 0.000 1.311 28 H CB -0.328 29.448 29.762 0.022 0.000 1.377 28 H HN 0.596 nan 8.280 nan 0.000 0.504 29 G N -0.970 107.825 108.800 -0.008 0.000 2.448 29 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 29 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 29 G C 1.635 176.532 174.900 -0.005 0.000 1.127 29 G CA 0.801 45.891 45.100 -0.017 0.000 0.766 29 G HN 0.585 nan 8.290 nan 0.000 0.552 30 Y N 0.316 120.571 120.300 -0.074 0.000 2.436 30 Y HA 0.289 4.840 4.550 0.002 0.000 0.288 30 Y C 2.446 178.310 175.900 -0.059 0.000 1.112 30 Y CA 0.318 58.392 58.100 -0.044 0.000 1.220 30 Y CB 0.139 38.591 38.460 -0.013 0.000 1.073 30 Y HN 0.063 nan 8.280 nan 0.000 0.552 31 L N 0.426 121.515 121.223 -0.223 0.000 2.093 31 L HA -0.213 4.127 4.340 0.000 0.000 0.208 31 L C 2.550 179.255 176.870 -0.274 0.000 1.085 31 L CA 1.773 56.455 54.840 -0.263 0.000 0.755 31 L CB -0.521 41.447 42.059 -0.153 0.000 0.904 31 L HN 0.317 nan 8.230 nan 0.000 0.435 32 Q N -0.401 119.202 119.800 -0.328 0.000 2.172 32 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 32 Q C 2.219 178.121 176.000 -0.163 0.000 0.964 32 Q CA 1.054 56.703 55.803 -0.256 0.000 0.855 32 Q CB 0.101 28.643 28.738 -0.327 0.000 0.918 32 Q HN 0.477 nan 8.270 nan 0.000 0.444 33 Q N 0.177 119.866 119.800 -0.185 0.000 2.084 33 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 33 Q C 2.112 178.016 176.000 -0.161 0.000 0.978 33 Q CA 1.458 57.179 55.803 -0.136 0.000 0.844 33 Q CB -0.031 28.637 28.738 -0.118 0.000 0.898 33 Q HN 0.519 nan 8.270 nan 0.000 0.426 34 I N 0.235 120.641 120.570 -0.273 0.000 2.277 34 I HA -0.178 3.992 4.170 0.000 0.000 0.243 34 I C 2.479 178.515 176.117 -0.134 0.000 1.094 34 I CA 0.829 62.005 61.300 -0.207 0.000 1.393 34 I CB -0.479 37.397 38.000 -0.207 0.000 1.078 34 I HN 0.026 nan 8.210 nan 0.000 0.417 35 A N 0.357 123.117 122.820 -0.101 0.000 1.892 35 A HA -0.285 4.035 4.320 0.000 0.000 0.218 35 A C 2.301 179.860 177.584 -0.040 0.000 1.188 35 A CA 1.812 53.831 52.037 -0.030 0.000 0.631 35 A CB -0.723 18.301 19.000 0.041 0.000 0.822 35 A HN 0.482 nan 8.150 nan 0.000 0.447 36 Q N -0.996 118.776 119.800 -0.046 0.000 2.167 36 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 36 Q C 2.431 178.398 176.000 -0.055 0.000 0.970 36 Q CA 0.989 56.773 55.803 -0.031 0.000 0.855 36 Q CB -0.337 28.390 28.738 -0.018 0.000 0.911 36 Q HN 0.714 nan 8.270 nan 0.000 0.438 37 A N 1.302 124.067 122.820 -0.091 0.000 1.851 37 A HA -0.186 4.134 4.320 0.000 0.000 0.216 37 A C 2.329 179.781 177.584 -0.220 0.000 1.195 37 A CA 1.763 53.696 52.037 -0.172 0.000 0.622 37 A CB -0.973 17.896 19.000 -0.218 0.000 0.831 37 A HN 0.412 nan 8.150 nan 0.000 0.444 38 A N -0.290 122.407 122.820 -0.205 0.000 1.917 38 A HA -0.269 4.051 4.320 0.000 0.000 0.219 38 A C 1.838 179.443 177.584 0.035 0.000 1.182 38 A CA 2.440 54.417 52.037 -0.101 0.000 0.633 38 A CB -0.878 18.017 19.000 -0.174 0.000 0.819 38 A HN 0.589 nan 8.150 nan 0.000 0.448 39 D N -0.532 119.844 120.400 -0.039 0.000 2.117 39 D HA -0.193 4.447 4.640 0.000 0.000 0.197 39 D C 2.272 178.555 176.300 -0.030 0.000 0.987 39 D CA 1.703 55.680 54.000 -0.038 0.000 0.829 39 D CB -0.101 40.678 40.800 -0.034 0.000 0.961 39 D HN 0.658 nan 8.370 nan 0.000 0.460 40 R N -0.026 120.447 120.500 -0.046 0.000 2.127 40 R HA 0.060 4.400 4.340 0.000 0.000 0.217 40 R C 2.122 178.375 176.300 -0.078 0.000 1.074 40 R CA 0.675 56.743 56.100 -0.054 0.000 0.991 40 R CB -0.594 29.676 30.300 -0.051 0.000 0.895 40 R HN 0.217 nan 8.270 nan 0.000 0.450 41 L N 0.756 121.909 121.223 -0.117 0.000 2.552 41 L HA 0.192 4.532 4.340 0.000 0.000 0.227 41 L C 0.923 177.760 176.870 -0.054 0.000 1.146 41 L CA 0.849 55.577 54.840 -0.187 0.000 0.858 41 L CB -0.035 41.823 42.059 -0.334 0.000 0.969 41 L HN 0.738 nan 8.230 nan 0.000 0.451 42 G N -1.483 107.330 108.800 0.022 0.000 2.134 42 G HA2 -0.283 3.677 3.960 0.000 0.000 0.209 42 G HA3 -0.283 3.677 3.960 0.000 0.000 0.209 42 G C -0.077 174.826 174.900 0.005 0.000 0.993 42 G CA -0.616 44.501 45.100 0.028 0.000 0.669 42 G HN 0.218 nan 8.290 nan 0.000 0.519 43 Y N 0.518 120.854 120.300 0.061 0.000 2.411 43 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 43 Y C 2.220 178.003 175.900 -0.195 0.000 1.186 43 Y CA 1.005 59.112 58.100 0.013 0.000 1.381 43 Y CB 0.951 39.439 38.460 0.046 0.000 1.273 43 Y HN 0.077 nan 8.280 nan 0.000 0.546 44 T N 1.413 115.844 114.554 -0.205 0.000 2.788 44 T HA 0.054 4.404 4.350 0.000 0.000 0.268 44 T C 0.725 175.054 174.700 -0.618 0.000 1.044 44 T CA 1.519 63.368 62.100 -0.418 0.000 1.139 44 T CB -0.257 68.303 68.868 -0.513 0.000 0.867 44 T HN 0.958 nan 8.240 nan 0.000 0.454 45 G N -0.972 107.288 108.800 -0.900 0.000 2.682 45 G HA2 0.560 4.520 3.960 0.000 0.000 0.303 45 G HA3 0.560 4.520 3.960 0.000 0.000 0.303 45 G C -2.126 172.581 174.900 -0.321 0.000 1.341 45 G CA -0.365 44.289 45.100 -0.744 0.000 0.784 45 G HN 0.104 nan 8.290 nan 0.000 0.497 46 V N -0.006 119.859 119.914 -0.081 0.000 2.851 46 V HA 0.590 4.710 4.120 0.000 0.000 0.307 46 V C -1.337 174.789 176.094 0.052 0.000 1.129 46 V CA -0.732 61.594 62.300 0.042 0.000 0.932 46 V CB 1.864 33.657 31.823 -0.051 0.000 1.024 46 V HN 0.920 nan 8.190 nan 0.000 0.426 47 L N 7.525 128.741 121.223 -0.012 0.000 2.292 47 L HA 0.667 5.007 4.340 0.000 0.000 0.284 47 L C -0.643 175.918 176.870 -0.515 0.000 1.065 47 L CA 0.329 55.050 54.840 -0.199 0.000 0.806 47 L CB 1.028 43.000 42.059 -0.146 0.000 1.175 47 L HN 0.534 nan 8.230 nan 0.000 0.431 48 I N 7.500 127.816 120.570 -0.424 0.000 2.382 48 I HA 0.409 4.579 4.170 0.000 0.000 0.286 48 I C -2.093 173.794 176.117 -0.383 0.000 1.002 48 I CA -1.775 59.253 61.300 -0.453 0.000 1.135 48 I CB 1.675 39.520 38.000 -0.258 0.000 1.288 48 I HN 0.543 nan 8.210 nan 0.000 0.448 49 P HA 0.122 nan 4.420 nan 0.000 0.275 49 P C -0.390 176.865 177.300 -0.075 0.000 1.266 49 P CA -0.077 62.923 63.100 -0.166 0.000 0.793 49 P CB 1.340 33.022 31.700 -0.030 0.000 1.074 50 T N -2.119 112.420 114.554 -0.024 0.000 2.907 50 T HA 0.687 5.037 4.350 0.000 0.000 0.292 50 T C -0.630 174.078 174.700 0.014 0.000 1.043 50 T CA -0.002 62.100 62.100 0.004 0.000 1.003 50 T CB 0.641 69.512 68.868 0.006 0.000 1.084 50 T HN 0.857 nan 8.240 nan 0.000 0.483 51 G N 2.280 111.093 108.800 0.022 0.000 2.326 51 G HA2 0.094 4.054 3.960 0.000 0.000 0.413 51 G HA3 0.094 4.054 3.960 0.000 0.000 0.413 51 G C 0.062 174.980 174.900 0.030 0.000 1.444 51 G CA -0.564 44.547 45.100 0.019 0.000 1.002 51 G HN 0.772 nan 8.290 nan 0.000 0.649 52 R N -0.056 120.458 120.500 0.023 0.000 2.237 52 R HA 0.031 4.371 4.340 0.000 0.000 0.219 52 R C 2.129 178.457 176.300 0.046 0.000 1.080 52 R CA 1.449 57.566 56.100 0.028 0.000 0.995 52 R CB -0.068 30.241 30.300 0.017 0.000 0.875 52 R HN 0.293 nan 8.270 nan 0.000 0.462 53 S N -0.215 115.520 115.700 0.059 0.000 2.593 53 S HA 0.078 4.548 4.470 0.000 0.000 0.217 53 S C 0.274 174.947 174.600 0.122 0.000 0.966 53 S CA -0.048 58.207 58.200 0.091 0.000 0.914 53 S CB 0.152 63.416 63.200 0.106 0.000 0.776 53 S HN 0.261 nan 8.310 nan 0.000 0.523 54 C N 2.538 121.895 119.300 0.096 0.000 2.456 54 C HA 0.463 4.923 4.460 0.000 0.000 0.325 54 C C 0.445 175.481 174.990 0.076 0.000 1.217 54 C CA -1.490 57.590 59.018 0.102 0.000 1.687 54 C CB 1.082 28.870 27.740 0.079 0.000 2.270 54 C HN 0.344 nan 8.230 nan 0.000 0.499 55 E N 1.297 121.542 120.200 0.075 0.000 2.436 55 E HA -0.006 4.344 4.350 0.000 0.000 0.262 55 E C -0.346 176.291 176.600 0.061 0.000 1.063 55 E CA 0.462 56.900 56.400 0.063 0.000 0.944 55 E CB 0.453 30.190 29.700 0.061 0.000 0.950 55 E HN 0.716 nan 8.360 nan 0.000 0.444 56 D N 0.523 120.966 120.400 0.071 0.000 2.434 56 D HA 0.063 4.703 4.640 0.000 0.000 0.252 56 D C 0.847 177.210 176.300 0.104 0.000 1.185 56 D CA 0.376 54.437 54.000 0.102 0.000 0.886 56 D CB 0.771 41.640 40.800 0.116 0.000 1.148 56 D HN 0.416 nan 8.370 nan 0.000 0.483 57 A N 3.683 126.561 122.820 0.097 0.000 1.940 57 A HA -0.172 4.148 4.320 0.000 0.000 0.219 57 A C 1.665 179.230 177.584 -0.032 0.000 1.176 57 A CA 1.016 53.047 52.037 -0.011 0.000 0.631 57 A CB -0.815 18.128 19.000 -0.095 0.000 0.814 57 A HN 0.830 nan 8.150 nan 0.000 0.446 58 W N 0.089 121.386 121.300 -0.006 0.000 2.379 58 W HA -0.043 4.617 4.660 -0.000 0.000 0.307 58 W C 2.153 178.652 176.519 -0.034 0.000 1.200 58 W CA 1.102 58.450 57.345 0.005 0.000 1.297 58 W CB -0.679 28.813 29.460 0.054 0.000 1.140 58 W HN 0.197 nan 8.180 nan 0.000 0.507 59 L N -0.642 120.708 121.223 0.211 0.000 1.994 59 L HA -0.235 4.105 4.340 0.000 0.000 0.208 59 L C 2.231 179.115 176.870 0.023 0.000 1.071 59 L CA 1.128 56.025 54.840 0.095 0.000 0.745 59 L CB -1.623 40.484 42.059 0.080 0.000 0.892 59 L HN -0.159 nan 8.230 nan 0.000 0.431 60 V N 0.445 120.369 119.914 0.017 0.000 2.282 60 V HA -0.358 3.762 4.120 0.000 0.000 0.249 60 V C 2.799 178.823 176.094 -0.116 0.000 1.057 60 V CA 2.043 64.335 62.300 -0.014 0.000 1.032 60 V CB -0.992 30.817 31.823 -0.024 0.000 0.645 60 V HN 0.512 nan 8.190 nan 0.000 0.447 61 A N -0.058 122.636 122.820 -0.210 0.000 1.845 61 A HA -0.117 4.203 4.320 0.000 0.000 0.215 61 A C 2.467 179.706 177.584 -0.576 0.000 1.195 61 A CA 2.190 53.920 52.037 -0.511 0.000 0.616 61 A CB -1.064 17.663 19.000 -0.456 0.000 0.832 61 A HN 0.612 nan 8.150 nan 0.000 0.443 62 A N 0.320 122.975 122.820 -0.275 0.000 1.986 62 A HA -0.165 4.155 4.320 0.000 0.000 0.220 62 A C 2.437 179.927 177.584 -0.156 0.000 1.171 62 A CA 2.574 54.506 52.037 -0.175 0.000 0.640 62 A CB -1.050 17.935 19.000 -0.025 0.000 0.811 62 A HN 1.168 nan 8.150 nan 0.000 0.451 63 S N -1.617 114.015 115.700 -0.113 0.000 2.515 63 S HA 0.006 4.476 4.470 0.000 0.000 0.231 63 S C 1.390 176.016 174.600 0.043 0.000 0.987 63 S CA 1.170 59.350 58.200 -0.033 0.000 0.936 63 S CB -0.236 62.971 63.200 0.012 0.000 0.766 63 S HN 0.358 nan 8.310 nan 0.000 0.528 64 M N 0.528 120.060 119.600 -0.113 0.000 2.428 64 M HA 0.432 4.912 4.480 0.000 0.000 0.239 64 M C 1.373 177.658 176.300 -0.026 0.000 1.121 64 M CA -0.272 54.999 55.300 -0.050 0.000 1.019 64 M CB -0.956 31.612 32.600 -0.055 0.000 1.485 64 M HN 0.338 nan 8.290 nan 0.000 0.484 65 I N 2.127 122.635 120.570 -0.103 0.000 2.090 65 I HA -0.194 3.976 4.170 0.000 0.000 0.236 65 I C -0.275 175.870 176.117 0.046 0.000 1.064 65 I CA 1.715 63.009 61.300 -0.009 0.000 1.324 65 I CB -1.368 36.607 38.000 -0.043 0.000 1.044 65 I HN 0.144 nan 8.210 nan 0.000 0.399 66 P HA -0.097 nan 4.420 nan 0.000 0.228 66 P C 1.082 178.408 177.300 0.045 0.000 1.151 66 P CA 1.364 64.483 63.100 0.032 0.000 0.770 66 P CB -0.140 31.571 31.700 0.018 0.000 0.786 67 V N -3.655 116.295 119.914 0.061 0.000 3.528 67 V HA 0.258 4.378 4.120 0.000 0.000 0.294 67 V C 0.641 176.775 176.094 0.066 0.000 1.404 67 V CA 0.320 62.656 62.300 0.061 0.000 1.065 67 V CB -0.695 31.167 31.823 0.065 0.000 0.904 67 V HN 0.170 nan 8.190 nan 0.000 0.435 68 T N -3.216 111.394 114.554 0.094 0.000 2.907 68 T HA 0.611 4.961 4.350 0.000 0.000 0.292 68 T C 0.039 174.780 174.700 0.069 0.000 1.043 68 T CA -0.525 61.627 62.100 0.087 0.000 1.003 68 T CB 2.658 71.615 68.868 0.149 0.000 1.084 68 T HN 0.027 nan 8.240 nan 0.000 0.483 69 Q N 0.466 120.283 119.800 0.029 0.000 2.369 69 Q HA 0.191 4.531 4.340 0.000 0.000 0.254 69 Q C 1.633 177.632 176.000 -0.002 0.000 0.858 69 Q CA 0.521 56.336 55.803 0.019 0.000 0.961 69 Q CB 0.717 29.461 28.738 0.010 0.000 1.119 69 Q HN 0.918 nan 8.270 nan 0.000 0.538 70 R N -1.135 119.345 120.500 -0.033 0.000 2.492 70 R HA 0.265 4.605 4.340 0.000 0.000 0.219 70 R C 0.604 176.821 176.300 -0.138 0.000 0.886 70 R CA -0.352 55.708 56.100 -0.066 0.000 1.003 70 R CB -0.198 30.066 30.300 -0.061 0.000 1.345 70 R HN -0.093 nan 8.270 nan 0.000 0.631 71 L N 2.661 123.773 121.223 -0.185 0.000 2.514 71 L HA 0.122 4.462 4.340 0.000 0.000 0.280 71 L C -0.508 175.990 176.870 -0.621 0.000 1.223 71 L CA 0.689 55.316 54.840 -0.356 0.000 0.864 71 L CB 0.530 42.382 42.059 -0.345 0.000 1.118 71 L HN 0.129 nan 8.230 nan 0.000 0.494 72 K N 4.326 124.323 120.400 -0.672 0.000 2.185 72 K HA 0.511 4.831 4.320 0.000 0.000 0.240 72 K C -1.372 174.630 176.600 -0.998 0.000 0.983 72 K CA -0.487 55.381 56.287 -0.699 0.000 0.873 72 K CB 1.313 33.610 32.500 -0.338 0.000 1.118 72 K HN 0.309 nan 8.250 nan 0.000 0.441 73 F N 1.527 121.383 119.950 -0.157 0.000 2.427 73 F HA 0.256 4.783 4.527 -0.000 0.000 0.348 73 F C -0.471 175.141 175.800 -0.314 0.000 1.125 73 F CA -1.101 56.772 58.000 -0.210 0.000 0.989 73 F CB 1.106 39.959 39.000 -0.245 0.000 1.165 73 F HN 0.114 nan 8.300 nan 0.000 0.442 74 L N 5.641 126.780 121.223 -0.139 0.000 2.268 74 L HA 0.534 4.874 4.340 0.000 0.000 0.289 74 L C -0.647 176.016 176.870 -0.345 0.000 1.064 74 L CA -0.452 54.212 54.840 -0.292 0.000 0.824 74 L CB 0.468 42.405 42.059 -0.204 0.000 1.202 74 L HN 0.349 nan 8.230 nan 0.000 0.433 75 V N 4.495 124.092 119.914 -0.529 0.000 2.547 75 V HA 0.702 4.822 4.120 0.000 0.000 0.299 75 V C 0.532 176.421 176.094 -0.342 0.000 1.040 75 V CA -0.851 61.129 62.300 -0.533 0.000 0.913 75 V CB 1.518 32.782 31.823 -0.932 0.000 0.992 75 V HN 0.891 nan 8.190 nan 0.000 0.449 76 A N 4.237 126.932 122.820 -0.208 0.000 2.440 76 A HA 0.625 4.945 4.320 0.000 0.000 0.251 76 A C -0.743 176.927 177.584 0.144 0.000 1.089 76 A CA -0.009 52.004 52.037 -0.040 0.000 0.779 76 A CB 0.192 19.179 19.000 -0.022 0.000 1.022 76 A HN 0.735 nan 8.150 nan 0.000 0.492 77 L N 2.892 124.197 121.223 0.138 0.000 2.356 77 L HA 0.518 4.858 4.340 0.000 0.000 0.277 77 L C -0.352 176.491 176.870 -0.045 0.000 0.996 77 L CA -0.199 54.755 54.840 0.189 0.000 0.822 77 L CB 1.535 43.663 42.059 0.116 0.000 1.256 77 L HN 0.659 nan 8.230 nan 0.000 0.413 78 R N 5.881 126.321 120.500 -0.100 0.000 2.287 78 R HA 0.315 4.655 4.340 0.000 0.000 0.316 78 R C -2.014 173.943 176.300 -0.572 0.000 1.050 78 R CA -1.679 54.266 56.100 -0.259 0.000 0.983 78 R CB 1.196 31.419 30.300 -0.128 0.000 1.140 78 R HN 0.466 nan 8.270 nan 0.000 0.528 79 P HA -0.125 nan 4.420 nan 0.000 0.218 79 P C 0.840 177.741 177.300 -0.666 0.000 1.146 79 P CA 1.264 63.398 63.100 -1.610 0.000 0.813 79 P CB 0.517 31.567 31.700 -1.084 0.000 0.778 80 S N -0.884 114.588 115.700 -0.381 0.000 2.398 80 S HA -0.052 4.418 4.470 0.000 0.000 0.220 80 S C 1.872 176.406 174.600 -0.110 0.000 1.046 80 S CA 1.006 59.089 58.200 -0.195 0.000 0.953 80 S CB -1.093 61.998 63.200 -0.181 0.000 0.856 80 S HN 0.108 nan 8.310 nan 0.000 0.506 81 V N 1.735 121.578 119.914 -0.119 0.000 2.970 81 V HA 0.100 4.220 4.120 0.000 0.000 0.260 81 V C 0.752 176.826 176.094 -0.034 0.000 1.100 81 V CA 1.208 63.466 62.300 -0.070 0.000 1.122 81 V CB -1.271 30.506 31.823 -0.076 0.000 0.721 81 V HN 0.544 nan 8.190 nan 0.000 0.483 82 T N -1.440 113.102 114.554 -0.020 0.000 2.863 82 T HA 0.559 4.909 4.350 0.000 0.000 0.285 82 T C -0.122 174.672 174.700 0.157 0.000 1.009 82 T CA 0.199 62.322 62.100 0.039 0.000 0.989 82 T CB 1.542 70.417 68.868 0.012 0.000 1.004 82 T HN 0.452 nan 8.240 nan 0.000 0.455 83 S N 2.379 118.135 115.700 0.094 0.000 2.563 83 S HA 0.187 4.657 4.470 0.000 0.000 0.284 83 S C -1.490 173.165 174.600 0.092 0.000 1.331 83 S CA -0.984 57.267 58.200 0.086 0.000 1.047 83 S CB 0.136 63.340 63.200 0.007 0.000 0.859 83 S HN 0.617 nan 8.310 nan 0.000 0.514 84 P HA 0.032 nan 4.420 nan 0.000 0.223 84 P C 1.174 178.329 177.300 -0.242 0.000 1.151 84 P CA 0.767 63.583 63.100 -0.473 0.000 0.787 84 P CB 0.008 31.310 31.700 -0.663 0.000 0.788 85 T N -0.079 114.380 114.554 -0.159 0.000 2.643 85 T HA -0.119 4.231 4.350 0.000 0.000 0.256 85 T C 1.857 176.482 174.700 -0.125 0.000 1.061 85 T CA 1.931 63.938 62.100 -0.155 0.000 1.163 85 T CB -1.268 67.522 68.868 -0.130 0.000 0.865 85 T HN -0.029 nan 8.240 nan 0.000 0.407 86 V N 2.061 121.920 119.914 -0.092 0.000 2.233 86 V HA -0.241 3.879 4.120 0.000 0.000 0.252 86 V C 2.670 178.702 176.094 -0.105 0.000 1.063 86 V CA 1.979 64.221 62.300 -0.096 0.000 1.032 86 V CB -1.802 29.967 31.823 -0.090 0.000 0.645 86 V HN 0.480 nan 8.190 nan 0.000 0.446 87 A N 0.559 123.347 122.820 -0.054 0.000 2.032 87 A HA -0.023 4.297 4.320 0.000 0.000 0.221 87 A C 2.428 180.128 177.584 0.194 0.000 1.165 87 A CA 2.838 54.890 52.037 0.026 0.000 0.645 87 A CB -1.010 18.118 19.000 0.212 0.000 0.807 87 A HN 1.170 nan 8.150 nan 0.000 0.453 88 A N -0.871 121.965 122.820 0.026 0.000 1.935 88 A HA 0.008 4.328 4.320 0.000 0.000 0.214 88 A C 2.227 179.683 177.584 -0.213 0.000 1.178 88 A CA 0.992 52.872 52.037 -0.262 0.000 0.640 88 A CB -0.316 18.415 19.000 -0.449 0.000 0.825 88 A HN 0.497 nan 8.150 nan 0.000 0.447 89 R N -0.357 120.046 120.500 -0.161 0.000 2.075 89 R HA -0.109 4.231 4.340 0.000 0.000 0.232 89 R C 2.397 178.743 176.300 0.076 0.000 1.126 89 R CA 1.577 57.603 56.100 -0.124 0.000 0.963 89 R CB -0.275 29.968 30.300 -0.095 0.000 0.858 89 R HN 0.676 nan 8.270 nan 0.000 0.435 90 Q N -0.014 119.802 119.800 0.026 0.000 2.046 90 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 90 Q C 2.229 178.508 176.000 0.465 0.000 0.975 90 Q CA 1.443 57.300 55.803 0.091 0.000 0.836 90 Q CB -0.160 28.314 28.738 -0.441 0.000 0.896 90 Q HN 0.309 nan 8.270 nan 0.000 0.428 91 A N 1.485 124.586 122.820 0.469 0.000 1.883 91 A HA -0.201 4.119 4.320 0.000 0.000 0.217 91 A C 2.344 180.172 177.584 0.407 0.000 1.186 91 A CA 1.861 54.215 52.037 0.529 0.000 0.624 91 A CB -0.905 18.104 19.000 0.015 0.000 0.822 91 A HN 0.410 nan 8.150 nan 0.000 0.444 92 A N -1.352 121.594 122.820 0.210 0.000 1.877 92 A HA -0.094 4.226 4.320 0.000 0.000 0.216 92 A C 2.331 180.121 177.584 0.344 0.000 1.186 92 A CA 2.347 54.515 52.037 0.218 0.000 0.620 92 A CB -1.365 17.693 19.000 0.096 0.000 0.822 92 A HN 0.425 nan 8.150 nan 0.000 0.443 93 T N 0.219 115.020 114.554 0.412 0.000 2.720 93 T HA -0.111 4.239 4.350 0.000 0.000 0.268 93 T C 1.812 176.652 174.700 0.232 0.000 1.037 93 T CA 1.273 63.543 62.100 0.283 0.000 1.144 93 T CB -0.330 68.677 68.868 0.231 0.000 0.864 93 T HN 0.323 nan 8.240 nan 0.000 0.444 94 L N 0.767 122.190 121.223 0.333 0.000 2.046 94 L HA -0.151 4.189 4.340 0.000 0.000 0.208 94 L C 2.322 179.332 176.870 0.232 0.000 1.077 94 L CA 1.943 56.959 54.840 0.294 0.000 0.747 94 L CB -0.523 41.796 42.059 0.433 0.000 0.896 94 L HN 0.268 nan 8.230 nan 0.000 0.432 95 D N -0.549 120.018 120.400 0.279 0.000 2.123 95 D HA -0.154 4.486 4.640 0.000 0.000 0.200 95 D C 2.281 178.673 176.300 0.154 0.000 0.976 95 D CA 1.115 55.247 54.000 0.220 0.000 0.831 95 D CB 0.231 41.180 40.800 0.248 0.000 0.974 95 D HN 0.210 nan 8.370 nan 0.000 0.469 96 R N -0.215 120.373 120.500 0.147 0.000 2.062 96 R HA 0.044 4.384 4.340 0.000 0.000 0.229 96 R C 2.529 178.867 176.300 0.064 0.000 1.128 96 R CA 0.785 56.942 56.100 0.094 0.000 0.960 96 R CB -0.439 29.909 30.300 0.079 0.000 0.855 96 R HN 0.240 nan 8.270 nan 0.000 0.432 97 L N 1.142 122.401 121.223 0.060 0.000 2.187 97 L HA -0.121 4.219 4.340 0.000 0.000 0.213 97 L C 2.192 179.092 176.870 0.050 0.000 1.100 97 L CA 1.371 56.233 54.840 0.036 0.000 0.765 97 L CB -0.487 41.588 42.059 0.026 0.000 0.904 97 L HN 0.293 nan 8.230 nan 0.000 0.437 98 S N -1.692 114.057 115.700 0.080 0.000 2.556 98 S HA 0.029 4.499 4.470 0.000 0.000 0.216 98 S C 0.861 175.514 174.600 0.087 0.000 0.970 98 S CA 0.096 58.356 58.200 0.101 0.000 0.912 98 S CB -0.218 63.082 63.200 0.165 0.000 0.790 98 S HN 0.533 nan 8.310 nan 0.000 0.504 99 N N 1.026 119.768 118.700 0.071 0.000 2.783 99 N HA -0.138 4.602 4.740 0.000 0.000 0.247 99 N C 0.619 176.164 175.510 0.058 0.000 1.089 99 N CA 1.220 54.303 53.050 0.057 0.000 0.690 99 N CB -1.628 36.885 38.487 0.042 0.000 0.991 99 N HN 1.318 nan 8.380 nan 0.000 0.552 100 G N -0.617 108.229 108.800 0.076 0.000 2.130 100 G HA2 -0.283 3.677 3.960 0.000 0.000 0.216 100 G HA3 -0.283 3.677 3.960 0.000 0.000 0.216 100 G C 0.477 175.411 174.900 0.057 0.000 0.999 100 G CA 0.269 45.411 45.100 0.069 0.000 0.686 100 G HN 0.579 nan 8.290 nan 0.000 0.515 101 R N -0.225 120.319 120.500 0.074 0.000 2.586 101 R HA 0.556 4.896 4.340 0.000 0.000 0.336 101 R C 0.942 177.263 176.300 0.036 0.000 1.060 101 R CA 0.471 56.591 56.100 0.034 0.000 1.079 101 R CB 0.857 31.179 30.300 0.036 0.000 1.317 101 R HN 0.522 nan 8.270 nan 0.000 0.568 102 A N 1.061 123.907 122.820 0.043 0.000 2.306 102 A HA 0.648 4.968 4.320 0.000 0.000 0.314 102 A C -0.907 176.538 177.584 -0.232 0.000 1.164 102 A CA -0.317 51.662 52.037 -0.096 0.000 0.822 102 A CB 0.732 19.750 19.000 0.031 0.000 1.130 102 A HN 0.060 nan 8.150 nan 0.000 0.496 103 L N 1.122 121.983 121.223 -0.602 0.000 2.434 103 L HA 0.689 5.029 4.340 0.000 0.000 0.260 103 L C -0.983 175.254 176.870 -1.055 0.000 0.983 103 L CA -0.323 54.169 54.840 -0.580 0.000 0.820 103 L CB 1.567 43.297 42.059 -0.549 0.000 1.361 103 L HN 0.685 nan 8.230 nan 0.000 0.410 104 F N 0.798 120.603 119.950 -0.242 0.000 2.579 104 F HA 0.597 5.124 4.527 0.000 0.000 0.324 104 F C 0.155 175.814 175.800 -0.234 0.000 1.058 104 F CA -0.706 57.163 58.000 -0.219 0.000 0.944 104 F CB 1.928 40.850 39.000 -0.129 0.000 1.245 104 F HN 0.424 nan 8.300 nan 0.000 0.477 105 N N 1.464 120.151 118.700 -0.022 0.000 2.410 105 N HA 0.433 5.173 4.740 0.000 0.000 0.287 105 N C -1.735 173.806 175.510 0.052 0.000 1.044 105 N CA -0.345 52.705 53.050 -0.000 0.000 0.881 105 N CB 1.132 39.562 38.487 -0.095 0.000 1.405 105 N HN 0.551 nan 8.380 nan 0.000 0.490 106 L N 2.752 124.069 121.223 0.156 0.000 2.331 106 L HA 0.462 4.802 4.340 0.000 0.000 0.278 106 L C -0.511 176.463 176.870 0.173 0.000 1.106 106 L CA -0.564 54.386 54.840 0.183 0.000 0.824 106 L CB 1.047 43.280 42.059 0.290 0.000 1.142 106 L HN 0.268 nan 8.230 nan 0.000 0.443 107 V N 3.056 122.990 119.914 0.033 0.000 2.443 107 V HA 0.162 4.282 4.120 0.000 0.000 0.293 107 V C 0.676 176.725 176.094 -0.075 0.000 1.021 107 V CA -0.273 62.009 62.300 -0.029 0.000 0.848 107 V CB 1.629 33.422 31.823 -0.050 0.000 0.998 107 V HN 0.875 nan 8.190 nan 0.000 0.424 108 T N 2.640 117.144 114.554 -0.083 0.000 3.014 108 T HA 0.317 4.667 4.350 0.000 0.000 0.263 108 T C 0.831 175.416 174.700 -0.192 0.000 1.078 108 T CA 0.956 62.919 62.100 -0.228 0.000 1.135 108 T CB 0.023 68.577 68.868 -0.524 0.000 0.895 108 T HN 1.354 nan 8.240 nan 0.000 0.480 109 G N 0.190 108.923 108.800 -0.110 0.000 2.650 109 G HA2 0.125 4.085 3.960 0.000 0.000 0.686 109 G HA3 0.125 4.085 3.960 0.000 0.000 0.686 109 G C -0.375 174.506 174.900 -0.031 0.000 1.205 109 G CA -0.477 44.579 45.100 -0.074 0.000 0.781 109 G HN 0.300 nan 8.290 nan 0.000 0.648 110 S N 0.013 115.700 115.700 -0.022 0.000 3.848 110 S HA 0.841 5.311 4.470 0.000 0.000 0.266 110 S C -0.411 174.175 174.600 -0.022 0.000 1.050 110 S CA 0.112 58.305 58.200 -0.012 0.000 1.322 110 S CB 1.298 64.495 63.200 -0.005 0.000 1.264 110 S HN 1.297 nan 8.310 nan 0.000 0.751 111 D N 0.469 120.855 120.400 -0.023 0.000 2.585 111 D HA 0.503 5.143 4.640 0.000 0.000 0.254 111 D C -2.491 173.797 176.300 -0.020 0.000 1.067 111 D CA -1.195 52.792 54.000 -0.022 0.000 1.090 111 D CB 0.385 41.173 40.800 -0.021 0.000 1.408 111 D HN 0.262 nan 8.370 nan 0.000 0.554 112 P HA 0.039 nan 4.420 nan 0.000 0.302 112 P C -0.018 177.274 177.300 -0.014 0.000 1.393 112 P CA 0.074 63.167 63.100 -0.011 0.000 0.818 112 P CB 0.044 31.741 31.700 -0.006 0.000 1.974 113 Q N 0.669 120.464 119.800 -0.008 0.000 2.962 113 Q HA 0.046 4.386 4.340 0.000 0.000 0.251 113 Q C 0.738 176.720 176.000 -0.030 0.000 1.380 113 Q CA 0.687 56.483 55.803 -0.013 0.000 0.926 113 Q CB -0.053 28.689 28.738 0.007 0.000 1.704 113 Q HN 0.484 nan 8.270 nan 0.000 0.563 114 E N -0.030 120.140 120.200 -0.049 0.000 2.357 114 E HA 0.059 4.409 4.350 0.000 0.000 0.202 114 E C 1.545 178.087 176.600 -0.097 0.000 0.855 114 E CA -0.037 56.330 56.400 -0.056 0.000 1.048 114 E CB 0.262 29.938 29.700 -0.040 0.000 1.037 114 E HN 0.278 nan 8.360 nan 0.000 0.499 115 L N 1.394 122.543 121.223 -0.123 0.000 2.131 115 L HA -0.088 4.252 4.340 0.000 0.000 0.210 115 L C 2.579 179.257 176.870 -0.321 0.000 1.092 115 L CA 0.932 55.660 54.840 -0.186 0.000 0.759 115 L CB -0.520 41.435 42.059 -0.172 0.000 0.903 115 L HN 0.143 nan 8.230 nan 0.000 0.435 116 A N 0.656 123.287 122.820 -0.316 0.000 1.978 116 A HA -0.145 4.175 4.320 0.000 0.000 0.220 116 A C 2.412 179.803 177.584 -0.322 0.000 1.170 116 A CA 1.713 53.468 52.037 -0.470 0.000 0.636 116 A CB -1.094 17.817 19.000 -0.148 0.000 0.810 116 A HN 0.452 nan 8.150 nan 0.000 0.448 117 G N -0.793 107.903 108.800 -0.172 0.000 2.422 117 G HA2 -0.157 3.803 3.960 0.000 0.000 0.218 117 G HA3 -0.157 3.803 3.960 0.000 0.000 0.218 117 G C 0.886 175.727 174.900 -0.098 0.000 1.140 117 G CA 1.031 46.075 45.100 -0.094 0.000 0.775 117 G HN 0.470 nan 8.290 nan 0.000 0.545 118 D N 0.353 120.666 120.400 -0.145 0.000 2.358 118 D HA 0.216 4.856 4.640 0.000 0.000 0.224 118 D C 1.769 177.988 176.300 -0.134 0.000 1.123 118 D CA 0.624 54.557 54.000 -0.112 0.000 0.833 118 D CB -0.023 40.716 40.800 -0.101 0.000 0.946 118 D HN 0.327 nan 8.370 nan 0.000 0.505 119 G N 1.317 109.984 108.800 -0.222 0.000 2.160 119 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 119 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 119 G C 0.440 175.186 174.900 -0.256 0.000 1.008 119 G CA 0.586 45.590 45.100 -0.160 0.000 0.724 119 G HN 0.463 nan 8.290 nan 0.000 0.514 120 V N -2.063 117.541 119.914 -0.517 0.000 2.334 120 V HA 0.839 4.959 4.120 0.000 0.000 0.281 120 V C -0.362 175.460 176.094 -0.453 0.000 1.016 120 V CA -1.596 60.529 62.300 -0.292 0.000 0.832 120 V CB 0.587 32.306 31.823 -0.173 0.000 0.999 120 V HN 0.426 nan 8.190 nan 0.000 0.439 121 F N 6.646 126.596 119.950 -0.000 0.000 2.310 121 F HA 0.728 5.255 4.527 0.000 0.000 0.365 121 F C -0.122 175.683 175.800 0.009 0.000 1.080 121 F CA -0.771 57.234 58.000 0.007 0.000 1.187 121 F CB 0.787 39.797 39.000 0.015 0.000 1.465 121 F HN 0.344 nan 8.300 nan 0.000 0.496 122 L N 0.785 122.070 121.223 0.104 0.000 2.350 122 L HA 0.509 4.849 4.340 0.000 0.000 0.260 122 L C -0.618 176.295 176.870 0.072 0.000 1.015 122 L CA -1.175 53.706 54.840 0.069 0.000 0.821 122 L CB 2.499 44.540 42.059 -0.030 0.000 1.370 122 L HN 0.224 nan 8.230 nan 0.000 0.416 123 D N -0.869 119.583 120.400 0.087 0.000 2.313 123 D HA 0.023 4.663 4.640 0.000 0.000 0.247 123 D C 1.092 177.482 176.300 0.149 0.000 1.094 123 D CA 0.112 54.181 54.000 0.115 0.000 0.925 123 D CB 0.872 41.738 40.800 0.111 0.000 1.188 123 D HN 0.541 nan 8.370 nan 0.000 0.430 124 H N 1.598 120.720 119.070 0.086 0.000 2.466 124 H HA -0.150 4.406 4.556 0.000 0.000 0.297 124 H C 1.297 176.740 175.328 0.191 0.000 1.113 124 H CA 2.250 58.380 56.048 0.136 0.000 1.273 124 H CB 0.162 30.000 29.762 0.126 0.000 1.371 124 H HN 0.275 nan 8.280 nan 0.000 0.528 125 S N -0.226 115.491 115.700 0.029 0.000 2.371 125 S HA -0.061 4.409 4.470 0.000 0.000 0.221 125 S C 1.897 176.535 174.600 0.063 0.000 1.036 125 S CA 0.870 59.059 58.200 -0.019 0.000 0.965 125 S CB 0.010 63.225 63.200 0.026 0.000 0.845 125 S HN 0.599 nan 8.310 nan 0.000 0.475 126 E N 1.297 121.544 120.200 0.077 0.000 2.160 126 E HA -0.127 4.223 4.350 0.000 0.000 0.195 126 E C 2.276 178.793 176.600 -0.139 0.000 0.991 126 E CA 0.795 57.224 56.400 0.048 0.000 0.810 126 E CB -0.110 29.616 29.700 0.044 0.000 0.742 126 E HN 0.365 nan 8.360 nan 0.000 0.466 127 R N -0.139 120.315 120.500 -0.077 0.000 2.062 127 R HA -0.092 4.248 4.340 0.000 0.000 0.229 127 R C 2.026 178.241 176.300 -0.142 0.000 1.128 127 R CA 1.115 57.127 56.100 -0.146 0.000 0.960 127 R CB -0.316 29.921 30.300 -0.104 0.000 0.855 127 R HN 0.228 nan 8.270 nan 0.000 0.432 128 Y N 1.483 121.761 120.300 -0.037 0.000 2.421 128 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 128 Y C 2.109 178.014 175.900 0.008 0.000 1.136 128 Y CA 1.193 59.288 58.100 -0.008 0.000 1.255 128 Y CB 0.032 38.472 38.460 -0.034 0.000 0.991 128 Y HN 0.169 nan 8.280 nan 0.000 0.552 129 E N -0.562 119.728 120.200 0.151 0.000 2.046 129 E HA -0.166 4.184 4.350 0.000 0.000 0.190 129 E C 2.396 179.138 176.600 0.236 0.000 0.982 129 E CA 0.900 57.427 56.400 0.211 0.000 0.800 129 E CB -0.246 29.661 29.700 0.344 0.000 0.756 129 E HN 0.420 nan 8.360 nan 0.000 0.449 130 A N 1.002 123.876 122.820 0.090 0.000 2.015 130 A HA -0.126 4.194 4.320 0.000 0.000 0.219 130 A C 2.292 179.913 177.584 0.063 0.000 1.163 130 A CA 1.253 53.337 52.037 0.078 0.000 0.646 130 A CB -0.262 18.605 19.000 -0.223 0.000 0.806 130 A HN 0.074 nan 8.150 nan 0.000 0.448 131 S N -0.048 115.636 115.700 -0.028 0.000 2.355 131 S HA -0.018 4.452 4.470 0.000 0.000 0.222 131 S C 2.364 176.984 174.600 0.033 0.000 1.031 131 S CA 1.149 59.305 58.200 -0.072 0.000 0.993 131 S CB -0.464 62.630 63.200 -0.175 0.000 0.859 131 S HN 0.790 nan 8.310 nan 0.000 0.453 132 A N 1.657 124.505 122.820 0.046 0.000 1.877 132 A HA -0.163 4.157 4.320 0.000 0.000 0.216 132 A C 2.009 179.632 177.584 0.065 0.000 1.186 132 A CA 1.515 53.580 52.037 0.047 0.000 0.620 132 A CB -0.612 18.433 19.000 0.075 0.000 0.822 132 A HN 0.543 nan 8.150 nan 0.000 0.443 133 E N -1.224 119.046 120.200 0.117 0.000 2.012 133 E HA -0.214 4.136 4.350 0.000 0.000 0.197 133 E C 1.793 178.326 176.600 -0.112 0.000 1.007 133 E CA 1.384 57.810 56.400 0.043 0.000 0.816 133 E CB -0.408 29.411 29.700 0.199 0.000 0.762 133 E HN 0.633 nan 8.360 nan 0.000 0.451 134 F N 1.693 121.559 119.950 -0.140 0.000 2.039 134 F HA -0.350 4.177 4.527 0.000 0.000 0.296 134 F C 2.799 178.516 175.800 -0.140 0.000 1.119 134 F CA 2.556 60.468 58.000 -0.147 0.000 1.211 134 F CB -0.740 38.187 39.000 -0.121 0.000 0.956 134 F HN 0.053 nan 8.300 nan 0.000 0.496 135 T N -1.625 113.030 114.554 0.168 0.000 3.007 135 T HA -0.180 4.170 4.350 0.000 0.000 0.270 135 T C 1.751 176.420 174.700 -0.053 0.000 1.107 135 T CA 1.373 63.495 62.100 0.037 0.000 1.118 135 T CB -0.335 68.559 68.868 0.043 0.000 0.889 135 T HN 0.454 nan 8.240 nan 0.000 0.506 136 Q N 0.673 120.407 119.800 -0.110 0.000 2.083 136 Q HA 0.054 4.394 4.340 0.000 0.000 0.198 136 Q C 2.214 178.081 176.000 -0.222 0.000 0.969 136 Q CA 1.586 57.311 55.803 -0.130 0.000 0.838 136 Q CB -0.578 28.099 28.738 -0.101 0.000 0.900 136 Q HN 0.517 nan 8.270 nan 0.000 0.436 137 V N -0.651 119.050 119.914 -0.356 0.000 2.379 137 V HA -0.167 3.953 4.120 0.000 0.000 0.245 137 V C 1.817 177.725 176.094 -0.311 0.000 1.044 137 V CA 1.605 63.673 62.300 -0.386 0.000 1.036 137 V CB -0.828 30.691 31.823 -0.507 0.000 0.664 137 V HN 0.525 nan 8.190 nan 0.000 0.453 138 W N 1.503 122.465 121.300 -0.563 0.000 2.354 138 W HA -0.167 4.493 4.660 0.000 0.000 0.315 138 W C 2.720 178.952 176.519 -0.478 0.000 1.206 138 W CA 1.782 58.797 57.345 -0.550 0.000 1.290 138 W CB -0.157 28.922 29.460 -0.636 0.000 1.152 138 W HN 0.015 nan 8.180 nan 0.000 0.489 139 R N -0.184 120.196 120.500 -0.201 0.000 2.091 139 R HA -0.156 4.184 4.340 0.000 0.000 0.238 139 R C 2.356 178.321 176.300 -0.559 0.000 1.136 139 R CA 1.999 57.711 56.100 -0.646 0.000 0.959 139 R CB -0.527 29.458 30.300 -0.526 0.000 0.856 139 R HN 0.181 nan 8.270 nan 0.000 0.437 140 R N 0.371 120.668 120.500 -0.338 0.000 2.066 140 R HA -0.062 4.278 4.340 0.000 0.000 0.232 140 R C 2.342 178.475 176.300 -0.278 0.000 1.131 140 R CA 1.206 57.160 56.100 -0.243 0.000 0.955 140 R CB -0.354 29.848 30.300 -0.163 0.000 0.851 140 R HN 0.187 nan 8.270 nan 0.000 0.432 141 L N 0.433 121.452 121.223 -0.340 0.000 2.079 141 L HA -0.187 4.153 4.340 0.000 0.000 0.210 141 L C 1.762 178.391 176.870 -0.401 0.000 1.081 141 L CA 0.700 55.330 54.840 -0.349 0.000 0.752 141 L CB -0.237 41.593 42.059 -0.382 0.000 0.896 141 L HN 0.227 nan 8.230 nan 0.000 0.433 142 L N -0.125 120.767 121.223 -0.552 0.000 2.650 142 L HA -0.072 4.268 4.340 0.000 0.000 0.235 142 L C 1.144 177.852 176.870 -0.271 0.000 1.149 142 L CA 1.326 55.865 54.840 -0.502 0.000 0.887 142 L CB -0.734 40.872 42.059 -0.754 0.000 1.021 142 L HN 0.466 nan 8.230 nan 0.000 0.441 143 Q N -0.384 119.281 119.800 -0.225 0.000 2.182 143 Q HA 0.224 4.564 4.340 0.000 0.000 0.270 143 Q C 0.043 175.985 176.000 -0.097 0.000 0.861 143 Q CA -0.307 55.431 55.803 -0.109 0.000 1.098 143 Q CB 0.616 29.315 28.738 -0.066 0.000 1.188 143 Q HN 0.243 nan 8.270 nan 0.000 0.464 144 R N -0.559 119.866 120.500 -0.126 0.000 3.953 144 R HA -0.192 4.148 4.340 0.000 0.000 0.340 144 R C -0.567 175.675 176.300 -0.095 0.000 1.195 144 R CA 0.895 56.931 56.100 -0.106 0.000 0.929 144 R CB -1.940 28.319 30.300 -0.069 0.000 1.402 144 R HN 0.420 nan 8.270 nan 0.000 0.540 145 E N 0.518 120.654 120.200 -0.108 0.000 2.345 145 E HA 0.272 4.622 4.350 0.000 0.000 0.259 145 E C -0.008 176.537 176.600 -0.092 0.000 1.117 145 E CA -0.239 56.110 56.400 -0.086 0.000 0.913 145 E CB 0.933 30.584 29.700 -0.081 0.000 1.057 145 E HN -0.040 nan 8.360 nan 0.000 0.432 146 T N 0.891 115.406 114.554 -0.066 0.000 2.902 146 T HA 0.465 4.815 4.350 0.000 0.000 0.283 146 T C -0.816 173.857 174.700 -0.045 0.000 1.009 146 T CA -0.596 61.468 62.100 -0.060 0.000 1.051 146 T CB 1.086 69.929 68.868 -0.042 0.000 0.999 146 T HN 0.102 nan 8.240 nan 0.000 0.474 147 V N 2.891 122.780 119.914 -0.040 0.000 2.841 147 V HA 0.507 4.627 4.120 0.000 0.000 0.310 147 V C -1.145 174.970 176.094 0.034 0.000 1.090 147 V CA -0.939 61.358 62.300 -0.006 0.000 0.930 147 V CB 2.341 34.142 31.823 -0.036 0.000 1.014 147 V HN 0.862 nan 8.190 nan 0.000 0.425 148 D N 3.734 124.185 120.400 0.084 0.000 2.620 148 D HA 0.516 5.156 4.640 0.000 0.000 0.252 148 D C -1.349 175.068 176.300 0.195 0.000 1.207 148 D CA 0.032 54.100 54.000 0.112 0.000 0.884 148 D CB 2.674 43.512 40.800 0.063 0.000 1.262 148 D HN 0.471 nan 8.370 nan 0.000 0.552 149 F N 2.415 122.390 119.950 0.043 0.000 2.605 149 F HA 0.310 4.837 4.527 0.000 0.000 0.320 149 F C -1.615 174.221 175.800 0.060 0.000 1.159 149 F CA -0.633 57.385 58.000 0.030 0.000 0.999 149 F CB 1.613 40.620 39.000 0.012 0.000 1.258 149 F HN 0.030 nan 8.300 nan 0.000 0.464 150 N N 4.101 122.645 118.700 -0.259 0.000 2.617 150 N HA 0.461 5.200 4.740 0.000 0.000 0.263 150 N C -0.554 174.732 175.510 -0.372 0.000 1.074 150 N CA -0.023 52.911 53.050 -0.193 0.000 0.841 150 N CB 1.761 40.058 38.487 -0.316 0.000 1.221 150 N HN 0.935 nan 8.380 nan 0.000 0.529 151 G N 1.262 109.964 108.800 -0.164 0.000 2.990 151 G HA2 0.265 4.225 3.960 0.000 0.000 0.208 151 G HA3 0.265 4.225 3.960 0.000 0.000 0.208 151 G C 0.590 175.432 174.900 -0.097 0.000 1.334 151 G CA -0.311 44.700 45.100 -0.148 0.000 1.024 151 G HN 0.427 nan 8.290 nan 0.000 0.574 152 K N -0.631 119.664 120.400 -0.176 0.000 2.283 152 K HA 0.027 4.347 4.320 0.000 0.000 0.202 152 K C 1.315 177.571 176.600 -0.572 0.000 1.048 152 K CA 1.137 57.174 56.287 -0.417 0.000 0.948 152 K CB 0.003 32.149 32.500 -0.590 0.000 0.742 152 K HN 0.463 nan 8.250 nan 0.000 0.458 153 H N -1.105 118.048 119.070 0.138 0.000 2.602 153 H HA 0.193 4.749 4.556 0.000 0.000 0.222 153 H C 0.267 175.700 175.328 0.176 0.000 0.886 153 H CA -0.240 55.891 56.048 0.138 0.000 1.008 153 H CB 0.801 30.635 29.762 0.119 0.000 1.380 153 H HN -0.083 nan 8.280 nan 0.000 0.417 154 I N 2.927 123.705 120.570 0.346 0.000 2.325 154 I HA 0.123 4.293 4.170 0.000 0.000 0.291 154 I C 0.188 176.546 176.117 0.402 0.000 1.019 154 I CA 0.018 61.500 61.300 0.304 0.000 1.302 154 I CB 0.263 38.357 38.000 0.158 0.000 1.401 154 I HN 0.246 nan 8.210 nan 0.000 0.485 155 H N 5.942 125.119 119.070 0.179 0.000 2.762 155 H HA 0.607 5.163 4.556 -0.000 0.000 0.310 155 H C -1.685 173.707 175.328 0.106 0.000 1.004 155 H CA -0.466 55.672 56.048 0.150 0.000 1.267 155 H CB 1.649 31.465 29.762 0.090 0.000 1.437 155 H HN 0.383 nan 8.280 nan 0.000 0.498 156 V N 5.635 125.726 119.914 0.295 0.000 2.656 156 V HA 0.400 4.520 4.120 0.000 0.000 0.307 156 V C -0.711 175.446 176.094 0.105 0.000 1.051 156 V CA -0.714 61.634 62.300 0.080 0.000 0.893 156 V CB 2.086 33.933 31.823 0.040 0.000 0.999 156 V HN 0.773 nan 8.190 nan 0.000 0.426 157 R N 3.492 123.989 120.500 -0.006 0.000 2.483 157 R HA 0.598 4.938 4.340 0.000 0.000 0.303 157 R C 0.584 176.875 176.300 -0.015 0.000 0.987 157 R CA 0.570 56.680 56.100 0.017 0.000 0.881 157 R CB 1.373 31.677 30.300 0.006 0.000 1.177 157 R HN 1.147 nan 8.270 nan 0.000 0.451 158 G N 2.388 111.184 108.800 -0.007 0.000 2.155 158 G HA2 -0.313 3.647 3.960 0.000 0.000 0.257 158 G HA3 -0.313 3.647 3.960 0.000 0.000 0.257 158 G C 0.192 175.064 174.900 -0.048 0.000 0.983 158 G CA 0.182 45.267 45.100 -0.025 0.000 0.676 158 G HN 0.914 nan 8.290 nan 0.000 0.528 159 A N -0.024 122.763 122.820 -0.055 0.000 2.515 159 A HA 0.575 4.895 4.320 0.000 0.000 0.263 159 A C 0.566 178.084 177.584 -0.110 0.000 1.096 159 A CA 1.293 53.277 52.037 -0.088 0.000 0.769 159 A CB 0.269 19.210 19.000 -0.098 0.000 1.040 159 A HN 0.664 nan 8.150 nan 0.000 0.505 160 K N 2.595 122.918 120.400 -0.129 0.000 2.542 160 K HA 0.495 4.815 4.320 0.000 0.000 0.259 160 K C -1.479 175.003 176.600 -0.198 0.000 0.932 160 K CA -0.664 55.533 56.287 -0.151 0.000 0.820 160 K CB 1.334 33.766 32.500 -0.113 0.000 1.345 160 K HN 0.671 nan 8.250 nan 0.000 0.432 161 L N 5.655 126.728 121.223 -0.251 0.000 2.290 161 L HA 0.268 4.608 4.340 0.000 0.000 0.284 161 L C 1.300 177.985 176.870 -0.309 0.000 1.078 161 L CA -0.409 54.212 54.840 -0.366 0.000 0.815 161 L CB 0.814 42.614 42.059 -0.432 0.000 1.162 161 L HN 0.667 nan 8.230 nan 0.000 0.435 162 L N 3.355 124.375 121.223 -0.340 0.000 2.270 162 L HA 0.028 4.368 4.340 0.000 0.000 0.210 162 L C 0.178 177.025 176.870 -0.037 0.000 1.104 162 L CA 0.750 55.513 54.840 -0.127 0.000 0.804 162 L CB -0.078 41.985 42.059 0.006 0.000 0.937 162 L HN 0.485 nan 8.230 nan 0.000 0.450 163 F N -0.804 119.121 119.950 -0.042 0.000 2.529 163 F HA 0.686 5.213 4.527 -0.000 0.000 0.320 163 F C -2.683 173.091 175.800 -0.043 0.000 1.118 163 F CA -3.287 54.694 58.000 -0.033 0.000 0.915 163 F CB 0.020 39.008 39.000 -0.020 0.000 1.161 163 F HN -0.272 nan 8.300 nan 0.000 0.445 164 P HA 0.390 nan 4.420 nan 0.000 0.281 164 P C -0.641 176.714 177.300 0.091 0.000 1.249 164 P CA -0.195 62.919 63.100 0.024 0.000 0.810 164 P CB 1.646 33.356 31.700 0.018 0.000 1.008 165 A N 2.277 125.119 122.820 0.037 0.000 2.280 165 A HA 0.278 4.598 4.320 0.000 0.000 0.268 165 A C 1.540 179.170 177.584 0.077 0.000 1.111 165 A CA -0.400 51.684 52.037 0.078 0.000 0.814 165 A CB -0.218 18.807 19.000 0.042 0.000 1.093 165 A HN 0.507 nan 8.150 nan 0.000 0.498 166 I N -0.909 119.716 120.570 0.091 0.000 2.556 166 I HA -0.037 4.133 4.170 0.000 0.000 0.251 166 I C 1.027 177.179 176.117 0.059 0.000 1.105 166 I CA 0.883 62.225 61.300 0.071 0.000 1.436 166 I CB -1.081 36.962 38.000 0.072 0.000 1.139 166 I HN 0.649 nan 8.210 nan 0.000 0.438 167 Q N 2.062 121.906 119.800 0.073 0.000 2.340 167 Q HA 0.209 4.549 4.340 0.000 0.000 0.249 167 Q C -0.464 175.563 176.000 0.044 0.000 0.957 167 Q CA -0.124 55.713 55.803 0.056 0.000 0.882 167 Q CB 0.861 29.641 28.738 0.071 0.000 1.235 167 Q HN 0.181 nan 8.270 nan 0.000 0.439 168 Q N 1.566 121.375 119.800 0.015 0.000 2.377 168 Q HA 0.268 4.608 4.340 0.000 0.000 0.271 168 Q C -1.732 174.229 176.000 -0.065 0.000 1.077 168 Q CA -1.912 53.892 55.803 0.001 0.000 0.820 168 Q CB 1.241 29.984 28.738 0.007 0.000 1.347 168 Q HN 0.516 nan 8.270 nan 0.000 0.444 169 P HA -0.015 nan 4.420 nan 0.000 0.237 169 P C -0.758 176.671 177.300 0.216 0.000 1.178 169 P CA 0.944 64.064 63.100 0.035 0.000 0.766 169 P CB 0.267 32.015 31.700 0.079 0.000 0.876 170 Y N -5.346 114.955 120.300 0.003 0.000 2.765 170 Y HA 0.509 5.059 4.550 -0.000 0.000 0.350 170 Y C -3.292 172.671 175.900 0.105 0.000 1.196 170 Y CA -3.283 54.806 58.100 -0.019 0.000 1.119 170 Y CB -0.650 37.727 38.460 -0.137 0.000 1.368 170 Y HN -0.385 nan 8.280 nan 0.000 0.463 171 P HA 0.147 nan 4.420 nan 0.000 0.262 171 P C -2.504 175.041 177.300 0.407 0.000 1.182 171 P CA -0.210 63.118 63.100 0.381 0.000 0.761 171 P CB 0.211 32.308 31.700 0.662 0.000 0.795 172 P HA -0.053 nan 4.420 nan 0.000 0.266 172 P C -0.735 176.738 177.300 0.288 0.000 1.186 172 P CA 0.518 63.733 63.100 0.193 0.000 0.767 172 P CB 0.309 32.115 31.700 0.177 0.000 0.820 173 L N 4.658 126.095 121.223 0.357 0.000 2.325 173 L HA 0.416 4.756 4.340 0.000 0.000 0.281 173 L C -1.178 175.961 176.870 0.448 0.000 1.004 173 L CA -0.589 54.460 54.840 0.348 0.000 0.823 173 L CB 0.257 42.542 42.059 0.377 0.000 1.236 173 L HN 0.353 nan 8.230 nan 0.000 0.415 174 Y N 4.199 124.543 120.300 0.074 0.000 2.528 174 Y HA 0.593 5.143 4.550 -0.000 0.000 0.335 174 Y C -0.738 175.237 175.900 0.124 0.000 1.093 174 Y CA -1.081 57.030 58.100 0.018 0.000 1.134 174 Y CB 2.357 40.752 38.460 -0.107 0.000 1.253 174 Y HN 0.529 nan 8.280 nan 0.000 0.478 175 F N -0.065 119.901 119.950 0.027 0.000 2.678 175 F HA 0.686 5.213 4.527 0.000 0.000 0.308 175 F C -0.722 174.991 175.800 -0.146 0.000 1.118 175 F CA -0.692 57.298 58.000 -0.017 0.000 0.959 175 F CB 1.787 40.829 39.000 0.070 0.000 1.305 175 F HN 0.502 nan 8.300 nan 0.000 0.443 176 G N 0.494 108.677 108.800 -1.029 0.000 2.818 176 G HA2 0.676 4.636 3.960 0.000 0.000 0.286 176 G HA3 0.676 4.636 3.960 0.000 0.000 0.286 176 G C -0.760 173.567 174.900 -0.955 0.000 1.364 176 G CA -0.822 43.718 45.100 -0.933 0.000 0.938 176 G HN 1.605 nan 8.290 nan 0.000 0.490 177 G N -1.462 107.096 108.800 -0.404 0.000 2.693 177 G HA2 0.340 4.300 3.960 0.000 0.000 0.290 177 G HA3 0.340 4.300 3.960 0.000 0.000 0.290 177 G C 0.325 175.312 174.900 0.144 0.000 1.378 177 G CA 0.659 45.716 45.100 -0.072 0.000 1.120 177 G HN 1.345 nan 8.290 nan 0.000 0.609 178 S N 1.233 117.019 115.700 0.144 0.000 2.428 178 S HA 0.125 4.595 4.470 0.000 0.000 0.230 178 S C 1.888 176.564 174.600 0.127 0.000 1.014 178 S CA 1.482 59.782 58.200 0.168 0.000 0.957 178 S CB -0.222 63.070 63.200 0.154 0.000 0.784 178 S HN 1.843 nan 8.310 nan 0.000 0.499 179 S N 0.776 116.540 115.700 0.106 0.000 2.537 179 S HA -0.067 4.403 4.470 0.000 0.000 0.280 179 S C 0.593 175.193 174.600 -0.000 0.000 1.335 179 S CA 0.534 58.758 58.200 0.039 0.000 1.025 179 S CB 0.111 63.292 63.200 -0.032 0.000 0.836 179 S HN 0.535 nan 8.310 nan 0.000 0.523 180 D N 2.035 122.414 120.400 -0.036 0.000 2.103 180 D HA -0.057 4.583 4.640 0.000 0.000 0.199 180 D C 1.924 178.177 176.300 -0.078 0.000 0.978 180 D CA 1.151 55.130 54.000 -0.035 0.000 0.829 180 D CB -0.278 40.508 40.800 -0.023 0.000 0.981 180 D HN 0.329 nan 8.370 nan 0.000 0.464 181 V N 1.025 120.821 119.914 -0.197 0.000 2.568 181 V HA -0.223 3.897 4.120 0.000 0.000 0.253 181 V C 2.270 178.270 176.094 -0.157 0.000 1.072 181 V CA 1.693 63.851 62.300 -0.237 0.000 1.084 181 V CB -0.814 30.734 31.823 -0.458 0.000 0.676 181 V HN 0.244 nan 8.190 nan 0.000 0.469 182 A N -0.536 122.189 122.820 -0.157 0.000 1.854 182 A HA -0.212 4.108 4.320 0.000 0.000 0.214 182 A C 2.175 179.985 177.584 0.376 0.000 1.192 182 A CA 1.410 53.635 52.037 0.312 0.000 0.611 182 A CB -0.439 18.791 19.000 0.385 0.000 0.832 182 A HN 0.560 nan 8.150 nan 0.000 0.442 183 Q N -0.863 119.046 119.800 0.181 0.000 2.291 183 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 183 Q C 1.937 177.942 176.000 0.009 0.000 0.976 183 Q CA 1.432 57.260 55.803 0.041 0.000 0.875 183 Q CB -0.096 28.596 28.738 -0.076 0.000 0.927 183 Q HN 0.717 nan 8.270 nan 0.000 0.450 184 E N 1.425 121.643 120.200 0.029 0.000 2.028 184 E HA -0.120 4.230 4.350 0.000 0.000 0.190 184 E C 1.735 178.298 176.600 -0.062 0.000 0.984 184 E CA 0.770 57.166 56.400 -0.006 0.000 0.800 184 E CB -0.418 29.296 29.700 0.023 0.000 0.758 184 E HN 0.305 nan 8.360 nan 0.000 0.448 185 L N -0.169 121.046 121.223 -0.013 0.000 2.079 185 L HA -0.212 4.128 4.340 0.000 0.000 0.210 185 L C 2.229 178.997 176.870 -0.170 0.000 1.081 185 L CA 1.626 56.407 54.840 -0.098 0.000 0.752 185 L CB -0.452 41.543 42.059 -0.107 0.000 0.896 185 L HN 0.299 nan 8.230 nan 0.000 0.433 186 A N -0.360 122.429 122.820 -0.052 0.000 1.873 186 A HA -0.152 4.168 4.320 0.000 0.000 0.215 186 A C 2.401 179.947 177.584 -0.063 0.000 1.186 186 A CA 1.555 53.611 52.037 0.033 0.000 0.616 186 A CB -0.849 18.372 19.000 0.368 0.000 0.823 186 A HN 0.530 nan 8.150 nan 0.000 0.442 187 A N -0.518 122.229 122.820 -0.121 0.000 2.070 187 A HA -0.131 4.189 4.320 0.000 0.000 0.220 187 A C 1.962 179.382 177.584 -0.275 0.000 1.159 187 A CA 1.839 53.777 52.037 -0.165 0.000 0.656 187 A CB -0.378 18.548 19.000 -0.123 0.000 0.800 187 A HN 0.740 nan 8.150 nan 0.000 0.453 188 E N -1.201 118.767 120.200 -0.387 0.000 2.166 188 E HA -0.037 4.313 4.350 0.000 0.000 0.192 188 E C 1.846 178.362 176.600 -0.141 0.000 0.967 188 E CA 0.671 56.818 56.400 -0.422 0.000 0.840 188 E CB -0.024 29.360 29.700 -0.525 0.000 0.795 188 E HN 0.687 nan 8.360 nan 0.000 0.470 189 Q N 0.213 119.953 119.800 -0.100 0.000 2.322 189 Q HA 0.157 4.497 4.340 0.000 0.000 0.250 189 Q C 0.497 176.531 176.000 0.057 0.000 0.853 189 Q CA 0.214 56.013 55.803 -0.008 0.000 0.951 189 Q CB 1.948 30.667 28.738 -0.032 0.000 1.114 189 Q HN 0.212 nan 8.270 nan 0.000 0.523 190 V N -1.391 118.531 119.914 0.014 0.000 2.863 190 V HA 0.244 4.364 4.120 0.000 0.000 0.307 190 V C 0.409 176.541 176.094 0.063 0.000 1.061 190 V CA -0.429 61.920 62.300 0.081 0.000 1.024 190 V CB 1.575 33.459 31.823 0.100 0.000 1.049 190 V HN 0.031 nan 8.190 nan 0.000 0.471 191 D N 1.245 121.708 120.400 0.105 0.000 2.240 191 D HA 0.180 4.820 4.640 0.000 0.000 0.206 191 D C 0.179 176.434 176.300 -0.074 0.000 0.963 191 D CA 1.240 55.263 54.000 0.037 0.000 0.863 191 D CB 0.897 41.760 40.800 0.105 0.000 0.973 191 D HN 0.500 nan 8.370 nan 0.000 0.501 192 L N 0.077 121.242 121.223 -0.097 0.000 2.455 192 L HA 0.309 4.649 4.340 0.000 0.000 0.264 192 L C -1.613 175.115 176.870 -0.237 0.000 0.968 192 L CA -0.860 53.764 54.840 -0.359 0.000 0.827 192 L CB 2.740 44.288 42.059 -0.850 0.000 1.317 192 L HN -0.167 nan 8.230 nan 0.000 0.407 193 Y N 4.871 124.926 120.300 -0.408 0.000 2.327 193 Y HA 0.537 5.087 4.550 0.000 0.000 0.336 193 Y C -1.040 174.736 175.900 -0.207 0.000 1.035 193 Y CA -0.601 57.371 58.100 -0.214 0.000 1.165 193 Y CB 1.445 39.817 38.460 -0.146 0.000 1.181 193 Y HN 0.529 nan 8.280 nan 0.000 0.494 194 L N 6.573 127.341 121.223 -0.758 0.000 2.294 194 L HA 0.431 4.771 4.340 0.000 0.000 0.283 194 L C -0.400 175.948 176.870 -0.870 0.000 1.015 194 L CA 0.029 54.449 54.840 -0.700 0.000 0.831 194 L CB 1.312 43.029 42.059 -0.570 0.000 1.217 194 L HN 0.700 nan 8.230 nan 0.000 0.420 195 T N 3.648 117.824 114.554 -0.630 0.000 2.885 195 T HA 0.459 4.809 4.350 0.000 0.000 0.285 195 T C -0.632 173.842 174.700 -0.376 0.000 1.019 195 T CA -0.348 61.441 62.100 -0.518 0.000 1.010 195 T CB 0.499 69.230 68.868 -0.228 0.000 1.022 195 T HN 0.448 nan 8.240 nan 0.000 0.466 196 W N 1.753 122.954 121.300 -0.164 0.000 2.123 196 W HA 0.434 5.094 4.660 -0.000 0.000 0.351 196 W C 1.362 177.821 176.519 -0.099 0.000 1.292 196 W CA -0.530 56.740 57.345 -0.124 0.000 1.263 196 W CB 0.240 29.649 29.460 -0.084 0.000 1.165 196 W HN 0.843 nan 8.180 nan 0.000 0.590 197 G N 1.377 110.294 108.800 0.195 0.000 2.406 197 G HA2 0.384 4.344 3.960 0.000 0.000 0.251 197 G HA3 0.384 4.344 3.960 0.000 0.000 0.251 197 G C -0.875 174.134 174.900 0.181 0.000 1.271 197 G CA -0.251 44.905 45.100 0.093 0.000 0.859 197 G HN 0.540 nan 8.290 nan 0.000 0.540 198 E N 1.587 121.926 120.200 0.231 0.000 2.430 198 E HA 0.304 4.654 4.350 0.000 0.000 0.279 198 E C -2.662 174.108 176.600 0.283 0.000 1.003 198 E CA -1.849 54.683 56.400 0.220 0.000 0.801 198 E CB 2.716 32.519 29.700 0.172 0.000 1.313 198 E HN 0.231 nan 8.360 nan 0.000 0.459 199 P HA -0.025 nan 4.420 nan 0.000 0.265 199 P C -2.164 175.203 177.300 0.112 0.000 1.187 199 P CA -0.651 62.527 63.100 0.130 0.000 0.766 199 P CB 0.135 31.886 31.700 0.084 0.000 0.820 200 P HA -0.296 nan 4.420 nan 0.000 0.222 200 P C 1.348 178.665 177.300 0.028 0.000 1.159 200 P CA 1.766 64.839 63.100 -0.045 0.000 0.920 200 P CB -0.080 31.536 31.700 -0.140 0.000 0.793 201 E N -0.927 119.285 120.200 0.020 0.000 2.013 201 E HA -0.182 4.168 4.350 0.000 0.000 0.202 201 E C 1.948 178.573 176.600 0.041 0.000 1.018 201 E CA 1.167 57.581 56.400 0.024 0.000 0.834 201 E CB -0.844 28.868 29.700 0.020 0.000 0.770 201 E HN 0.086 nan 8.360 nan 0.000 0.459 202 L N 0.793 122.050 121.223 0.057 0.000 2.270 202 L HA -0.146 4.194 4.340 0.000 0.000 0.217 202 L C 2.381 179.299 176.870 0.079 0.000 1.107 202 L CA 1.102 55.981 54.840 0.066 0.000 0.772 202 L CB -1.203 40.901 42.059 0.076 0.000 0.902 202 L HN 0.079 nan 8.230 nan 0.000 0.439 203 V N -1.286 118.689 119.914 0.101 0.000 2.685 203 V HA -0.104 4.016 4.120 0.000 0.000 0.244 203 V C 2.583 178.699 176.094 0.037 0.000 1.054 203 V CA 0.791 63.155 62.300 0.107 0.000 1.076 203 V CB 0.061 32.011 31.823 0.211 0.000 0.725 203 V HN 0.325 nan 8.190 nan 0.000 0.467 204 K N 0.202 120.618 120.400 0.027 0.000 2.020 204 K HA -0.254 4.066 4.320 0.000 0.000 0.212 204 K C 1.991 178.565 176.600 -0.043 0.000 1.050 204 K CA 2.383 58.657 56.287 -0.022 0.000 0.929 204 K CB -0.269 32.225 32.500 -0.010 0.000 0.714 204 K HN 0.623 nan 8.250 nan 0.000 0.443 205 E N 0.360 120.554 120.200 -0.011 0.000 2.097 205 E HA -0.224 4.126 4.350 0.000 0.000 0.196 205 E C 2.121 178.712 176.600 -0.014 0.000 1.000 205 E CA 1.365 57.760 56.400 -0.008 0.000 0.804 205 E CB -0.048 29.660 29.700 0.012 0.000 0.740 205 E HN 0.216 nan 8.360 nan 0.000 0.454 206 K N 0.614 121.017 120.400 0.006 0.000 2.097 206 K HA -0.084 4.236 4.320 0.000 0.000 0.205 206 K C 2.029 178.600 176.600 -0.048 0.000 1.050 206 K CA 0.814 57.120 56.287 0.032 0.000 0.938 206 K CB 0.050 32.624 32.500 0.122 0.000 0.718 206 K HN 0.075 nan 8.250 nan 0.000 0.442 207 I N 0.907 121.371 120.570 -0.177 0.000 2.353 207 I HA -0.217 3.953 4.170 0.000 0.000 0.248 207 I C 2.061 177.977 176.117 -0.335 0.000 1.119 207 I CA 0.767 61.743 61.300 -0.540 0.000 1.417 207 I CB -0.114 37.470 38.000 -0.693 0.000 1.078 207 I HN 0.185 nan 8.210 nan 0.000 0.421 208 E N 0.934 121.035 120.200 -0.165 0.000 2.023 208 E HA -0.246 4.104 4.350 0.000 0.000 0.196 208 E C 2.037 178.616 176.600 -0.035 0.000 1.003 208 E CA 1.345 57.697 56.400 -0.079 0.000 0.809 208 E CB -0.538 29.136 29.700 -0.044 0.000 0.755 208 E HN 0.556 nan 8.360 nan 0.000 0.449 209 Q N 0.395 120.177 119.800 -0.030 0.000 1.900 209 Q HA -0.176 4.164 4.340 0.000 0.000 0.219 209 Q C 2.407 178.410 176.000 0.005 0.000 1.012 209 Q CA 2.151 57.947 55.803 -0.011 0.000 0.876 209 Q CB -0.744 27.983 28.738 -0.017 0.000 0.952 209 Q HN 0.133 nan 8.270 nan 0.000 0.419 210 V N 1.054 120.957 119.914 -0.018 0.000 2.277 210 V HA -0.353 3.767 4.120 0.000 0.000 0.255 210 V C 2.372 178.562 176.094 0.160 0.000 1.074 210 V CA 2.509 64.814 62.300 0.007 0.000 1.058 210 V CB -0.847 30.944 31.823 -0.053 0.000 0.656 210 V HN 0.395 nan 8.190 nan 0.000 0.449 211 R N -0.085 120.589 120.500 0.290 0.000 2.152 211 R HA -0.131 4.209 4.340 0.000 0.000 0.232 211 R C 2.160 178.539 176.300 0.131 0.000 1.117 211 R CA 1.423 57.697 56.100 0.290 0.000 0.981 211 R CB -0.267 30.183 30.300 0.249 0.000 0.870 211 R HN 0.573 nan 8.270 nan 0.000 0.451 212 A N 0.399 123.271 122.820 0.086 0.000 1.887 212 A HA -0.039 4.281 4.320 0.000 0.000 0.212 212 A C 1.914 179.543 177.584 0.074 0.000 1.198 212 A CA 0.835 52.910 52.037 0.063 0.000 0.628 212 A CB -0.168 18.856 19.000 0.040 0.000 0.847 212 A HN 0.203 nan 8.150 nan 0.000 0.449 213 K N -0.163 120.281 120.400 0.074 0.000 2.360 213 K HA -0.029 4.291 4.320 0.000 0.000 0.201 213 K C 1.841 178.555 176.600 0.189 0.000 1.046 213 K CA 1.003 57.357 56.287 0.111 0.000 0.940 213 K CB -0.169 32.370 32.500 0.065 0.000 0.748 213 K HN 0.472 nan 8.250 nan 0.000 0.465 214 A N 0.229 123.117 122.820 0.113 0.000 1.887 214 A HA 0.129 4.449 4.320 0.000 0.000 0.212 214 A C 2.241 179.903 177.584 0.131 0.000 1.198 214 A CA 1.016 53.109 52.037 0.093 0.000 0.628 214 A CB -0.619 18.390 19.000 0.015 0.000 0.847 214 A HN 0.285 nan 8.150 nan 0.000 0.449 215 A N 0.276 123.153 122.820 0.096 0.000 1.940 215 A HA 0.104 4.424 4.320 0.000 0.000 0.219 215 A C 2.448 180.074 177.584 0.070 0.000 1.176 215 A CA 2.156 54.237 52.037 0.074 0.000 0.631 215 A CB -1.031 18.003 19.000 0.058 0.000 0.814 215 A HN 1.109 nan 8.150 nan 0.000 0.446 216 A N -0.811 122.051 122.820 0.070 0.000 1.948 216 A HA -0.215 4.105 4.320 0.000 0.000 0.220 216 A C 1.746 179.295 177.584 -0.060 0.000 1.177 216 A CA 1.924 53.958 52.037 -0.005 0.000 0.636 216 A CB -0.845 18.135 19.000 -0.034 0.000 0.815 216 A HN 0.686 nan 8.150 nan 0.000 0.449 217 H N -1.011 118.067 119.070 0.012 0.000 2.536 217 H HA 0.377 4.933 4.556 0.000 0.000 0.276 217 H C 1.341 176.678 175.328 0.015 0.000 1.019 217 H CA 0.355 56.411 56.048 0.014 0.000 1.159 217 H CB -0.314 29.457 29.762 0.015 0.000 1.373 217 H HN 0.607 nan 8.280 nan 0.000 0.584 218 G N 1.776 110.632 108.800 0.093 0.000 2.333 218 G HA2 -0.311 3.649 3.960 0.000 0.000 0.296 218 G HA3 -0.311 3.649 3.960 0.000 0.000 0.296 218 G C -0.126 174.813 174.900 0.066 0.000 1.059 218 G CA 0.395 45.533 45.100 0.063 0.000 1.050 218 G HN 0.635 nan 8.290 nan 0.000 0.508 219 R N -1.915 118.624 120.500 0.066 0.000 2.663 219 R HA 0.641 4.981 4.340 0.000 0.000 0.267 219 R C -1.190 175.126 176.300 0.026 0.000 1.038 219 R CA -1.279 54.846 56.100 0.042 0.000 0.886 219 R CB 1.133 31.458 30.300 0.042 0.000 1.249 219 R HN -0.020 nan 8.270 nan 0.000 0.463 220 K N 2.393 122.797 120.400 0.008 0.000 2.234 220 K HA 0.432 4.752 4.320 0.000 0.000 0.277 220 K C -0.314 176.252 176.600 -0.056 0.000 1.038 220 K CA -0.522 55.762 56.287 -0.006 0.000 0.888 220 K CB 1.650 34.151 32.500 0.002 0.000 1.091 220 K HN 0.576 nan 8.250 nan 0.000 0.467 221 I N 1.772 122.272 120.570 -0.117 0.000 2.947 221 I HA 0.383 4.553 4.170 0.000 0.000 0.314 221 I C -0.142 175.733 176.117 -0.403 0.000 1.028 221 I CA -1.028 60.117 61.300 -0.258 0.000 1.077 221 I CB 1.480 39.274 38.000 -0.343 0.000 1.274 221 I HN 0.427 nan 8.210 nan 0.000 0.485 222 R N 2.651 122.840 120.500 -0.519 0.000 2.854 222 R HA 0.589 4.929 4.340 0.000 0.000 0.271 222 R C -1.824 174.025 176.300 -0.752 0.000 0.996 222 R CA -0.593 55.217 56.100 -0.484 0.000 0.961 222 R CB 1.998 32.139 30.300 -0.265 0.000 1.182 222 R HN 0.339 nan 8.270 nan 0.000 0.479 223 F N -0.802 119.071 119.950 -0.128 0.000 2.563 223 F HA 0.647 5.173 4.527 -0.000 0.000 0.316 223 F C 0.618 176.228 175.800 -0.316 0.000 1.076 223 F CA -0.735 57.172 58.000 -0.156 0.000 0.921 223 F CB 2.478 41.446 39.000 -0.053 0.000 1.209 223 F HN 0.541 nan 8.300 nan 0.000 0.462 224 G N 1.512 110.178 108.800 -0.223 0.000 2.619 224 G HA2 0.711 4.671 3.960 0.000 0.000 0.296 224 G HA3 0.711 4.671 3.960 0.000 0.000 0.296 224 G C -2.171 172.494 174.900 -0.392 0.000 1.334 224 G CA -0.780 44.068 45.100 -0.421 0.000 0.934 224 G HN 0.740 nan 8.290 nan 0.000 0.476 225 I N 0.349 120.659 120.570 -0.433 0.000 2.498 225 I HA 0.591 4.761 4.170 0.000 0.000 0.290 225 I C -0.546 175.432 176.117 -0.232 0.000 1.032 225 I CA -1.286 59.816 61.300 -0.330 0.000 1.073 225 I CB 1.922 39.702 38.000 -0.366 0.000 1.251 225 I HN 0.407 nan 8.210 nan 0.000 0.426 226 R N 7.773 128.132 120.500 -0.235 0.000 2.296 226 R HA 0.531 4.871 4.340 0.000 0.000 0.327 226 R C -1.991 174.288 176.300 -0.036 0.000 1.137 226 R CA -0.089 55.911 56.100 -0.167 0.000 1.020 226 R CB -0.203 29.919 30.300 -0.297 0.000 1.110 226 R HN 0.608 nan 8.270 nan 0.000 0.499 227 L N 3.227 124.439 121.223 -0.019 0.000 2.334 227 L HA 0.456 4.796 4.340 0.000 0.000 0.273 227 L C 0.207 177.068 176.870 -0.015 0.000 1.013 227 L CA -1.052 53.811 54.840 0.038 0.000 0.816 227 L CB 1.631 43.746 42.059 0.093 0.000 1.278 227 L HN 0.472 nan 8.230 nan 0.000 0.431 228 H N 1.396 120.499 119.070 0.054 0.000 2.502 228 H HA 0.515 5.072 4.556 0.000 0.000 0.327 228 H C -0.816 174.559 175.328 0.078 0.000 1.099 228 H CA -0.198 55.862 56.048 0.020 0.000 1.323 228 H CB 2.038 31.836 29.762 0.060 0.000 1.450 228 H HN 0.177 nan 8.280 nan 0.000 0.502 229 V N 5.212 125.264 119.914 0.230 0.000 2.815 229 V HA 0.336 4.456 4.120 0.000 0.000 0.314 229 V C 0.416 176.601 176.094 0.152 0.000 1.064 229 V CA -0.655 61.762 62.300 0.194 0.000 0.952 229 V CB 2.385 34.344 31.823 0.227 0.000 1.020 229 V HN 0.637 nan 8.190 nan 0.000 0.439 230 I N 3.570 124.178 120.570 0.063 0.000 2.901 230 I HA 0.226 4.396 4.170 0.000 0.000 0.289 230 I C -0.531 175.541 176.117 -0.076 0.000 1.553 230 I CA -0.034 61.253 61.300 -0.022 0.000 0.829 230 I CB 1.505 39.426 38.000 -0.131 0.000 1.840 230 I HN 0.373 nan 8.210 nan 0.000 0.606 231 V N 4.845 124.751 119.914 -0.015 0.000 2.743 231 V HA 0.654 4.774 4.120 0.000 0.000 0.301 231 V C -0.125 175.942 176.094 -0.045 0.000 1.057 231 V CA 0.036 62.314 62.300 -0.036 0.000 1.006 231 V CB 1.708 33.536 31.823 0.007 0.000 1.024 231 V HN 0.572 nan 8.190 nan 0.000 0.473 232 R N 2.689 123.155 120.500 -0.056 0.000 3.006 232 R HA 0.394 4.734 4.340 0.000 0.000 0.261 232 R C 0.437 176.717 176.300 -0.033 0.000 1.113 232 R CA -0.616 55.456 56.100 -0.046 0.000 0.973 232 R CB 0.670 30.931 30.300 -0.064 0.000 1.341 232 R HN 0.753 nan 8.270 nan 0.000 0.437 233 E N 0.664 120.850 120.200 -0.024 0.000 2.435 233 E HA 0.014 4.364 4.350 0.000 0.000 0.195 233 E C 0.153 176.747 176.600 -0.010 0.000 1.029 233 E CA 0.734 57.126 56.400 -0.014 0.000 0.865 233 E CB 0.504 30.199 29.700 -0.010 0.000 0.833 233 E HN 0.573 nan 8.360 nan 0.000 0.510 234 T N -2.906 111.639 114.554 -0.015 0.000 2.864 234 T HA 0.231 4.581 4.350 0.000 0.000 0.299 234 T C 0.411 175.104 174.700 -0.012 0.000 1.166 234 T CA -0.939 61.161 62.100 -0.001 0.000 1.007 234 T CB 1.502 70.377 68.868 0.011 0.000 1.219 234 T HN -0.274 nan 8.240 nan 0.000 0.506 235 N N 0.787 119.501 118.700 0.023 0.000 2.270 235 N HA -0.072 4.668 4.740 0.000 0.000 0.181 235 N C 0.963 176.528 175.510 0.092 0.000 1.016 235 N CA 0.997 54.070 53.050 0.038 0.000 0.870 235 N CB -0.268 38.318 38.487 0.164 0.000 0.979 235 N HN 0.628 nan 8.380 nan 0.000 0.431 236 D N 1.457 121.924 120.400 0.111 0.000 2.097 236 D HA -0.123 4.517 4.640 0.000 0.000 0.195 236 D C 1.670 178.009 176.300 0.065 0.000 0.989 236 D CA 1.008 55.081 54.000 0.122 0.000 0.827 236 D CB -0.122 40.724 40.800 0.075 0.000 0.966 236 D HN 0.460 nan 8.370 nan 0.000 0.456 237 E N 0.610 120.816 120.200 0.009 0.000 2.150 237 E HA -0.053 4.297 4.350 0.000 0.000 0.193 237 E C 2.062 178.614 176.600 -0.080 0.000 0.985 237 E CA 0.749 57.136 56.400 -0.021 0.000 0.814 237 E CB 0.022 29.707 29.700 -0.024 0.000 0.752 237 E HN 0.179 nan 8.360 nan 0.000 0.466 238 A N 1.245 123.975 122.820 -0.150 0.000 1.835 238 A HA -0.174 4.146 4.320 0.000 0.000 0.215 238 A C 1.824 179.146 177.584 -0.437 0.000 1.199 238 A CA 1.202 53.044 52.037 -0.326 0.000 0.615 238 A CB -1.212 17.514 19.000 -0.457 0.000 0.838 238 A HN 0.349 nan 8.150 nan 0.000 0.444 239 W N -0.007 121.204 121.300 -0.148 0.000 2.321 239 W HA -0.207 4.452 4.660 -0.001 0.000 0.306 239 W C 2.720 179.120 176.519 -0.200 0.000 1.217 239 W CA 1.236 58.448 57.345 -0.221 0.000 1.257 239 W CB -0.177 29.190 29.460 -0.155 0.000 1.145 239 W HN 0.340 nan 8.180 nan 0.000 0.509 240 Q N -0.006 119.828 119.800 0.057 0.000 2.061 240 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 240 Q C 2.376 178.360 176.000 -0.027 0.000 0.984 240 Q CA 1.988 57.808 55.803 0.027 0.000 0.846 240 Q CB -1.219 27.534 28.738 0.026 0.000 0.902 240 Q HN 0.379 nan 8.270 nan 0.000 0.421 241 A N 0.843 123.611 122.820 -0.086 0.000 1.902 241 A HA -0.075 4.245 4.320 0.000 0.000 0.217 241 A C 2.327 179.823 177.584 -0.147 0.000 1.181 241 A CA 1.888 53.869 52.037 -0.093 0.000 0.623 241 A CB -0.661 18.275 19.000 -0.107 0.000 0.818 241 A HN 0.374 nan 8.150 nan 0.000 0.443 242 A N -0.325 122.300 122.820 -0.326 0.000 1.877 242 A HA -0.211 4.109 4.320 0.000 0.000 0.216 242 A C 2.046 179.417 177.584 -0.354 0.000 1.186 242 A CA 1.880 53.539 52.037 -0.629 0.000 0.620 242 A CB -0.604 17.648 19.000 -1.246 0.000 0.822 242 A HN 0.662 nan 8.150 nan 0.000 0.443 243 E N -0.501 119.607 120.200 -0.153 0.000 2.051 243 E HA -0.230 4.120 4.350 0.000 0.000 0.192 243 E C 2.281 178.944 176.600 0.104 0.000 0.991 243 E CA 1.074 57.499 56.400 0.041 0.000 0.799 243 E CB -0.066 29.672 29.700 0.064 0.000 0.748 243 E HN 0.449 nan 8.360 nan 0.000 0.449 244 R N 0.434 120.985 120.500 0.085 0.000 2.083 244 R HA -0.184 4.156 4.340 0.000 0.000 0.237 244 R C 2.542 179.002 176.300 0.267 0.000 1.137 244 R CA 0.973 57.180 56.100 0.177 0.000 0.951 244 R CB -1.267 29.121 30.300 0.147 0.000 0.851 244 R HN 0.276 nan 8.270 nan 0.000 0.434 245 L N 1.420 122.741 121.223 0.163 0.000 2.051 245 L HA -0.181 4.159 4.340 0.000 0.000 0.214 245 L C 2.042 179.062 176.870 0.250 0.000 1.076 245 L CA 1.777 56.718 54.840 0.168 0.000 0.758 245 L CB -0.374 41.747 42.059 0.103 0.000 0.890 245 L HN 0.097 nan 8.230 nan 0.000 0.433 246 I N -0.522 120.213 120.570 0.275 0.000 2.852 246 I HA -0.086 4.084 4.170 0.000 0.000 0.264 246 I C 2.486 178.726 176.117 0.204 0.000 1.179 246 I CA 1.194 62.637 61.300 0.238 0.000 1.480 246 I CB -1.488 36.684 38.000 0.288 0.000 1.111 246 I HN 0.471 nan 8.210 nan 0.000 0.441 247 S N 0.535 116.364 115.700 0.215 0.000 2.476 247 S HA -0.289 4.181 4.470 0.000 0.000 0.270 247 S C 1.494 176.126 174.600 0.053 0.000 1.029 247 S CA 1.719 60.001 58.200 0.137 0.000 0.993 247 S CB -1.138 62.151 63.200 0.148 0.000 0.751 247 S HN 0.610 nan 8.310 nan 0.000 0.505 248 H N -0.409 118.615 119.070 -0.078 0.000 2.755 248 H HA 0.420 4.975 4.556 -0.001 0.000 0.273 248 H C 0.763 176.060 175.328 -0.051 0.000 1.055 248 H CA -0.405 55.577 56.048 -0.111 0.000 1.191 248 H CB 0.275 29.926 29.762 -0.185 0.000 1.536 248 H HN 0.355 nan 8.280 nan 0.000 0.529 284 E N 3.189 123.508 120.200 0.199 0.000 1.892 284 E HA 0.132 4.482 4.350 0.000 0.000 0.271 284 E C 1.431 178.117 176.600 0.143 0.000 1.146 284 E CA -0.265 56.286 56.400 0.252 0.000 1.096 284 E CB 0.348 30.158 29.700 0.184 0.000 1.155 284 E HN 0.531 nan 8.360 nan 0.000 0.458 285 I N 0.305 120.946 120.570 0.119 0.000 3.164 285 I HA -0.004 4.166 4.170 0.000 0.000 0.278 285 I C 0.335 176.509 176.117 0.094 0.000 1.320 285 I CA 0.208 61.557 61.300 0.081 0.000 1.422 285 I CB -0.042 37.994 38.000 0.060 0.000 1.066 285 I HN 0.169 nan 8.210 nan 0.000 0.503 286 S N 1.144 116.922 115.700 0.129 0.000 2.604 286 S HA 0.275 4.745 4.470 0.000 0.000 0.296 286 S C -2.897 171.791 174.600 0.148 0.000 1.097 286 S CA -0.874 57.394 58.200 0.114 0.000 0.883 286 S CB 1.223 64.486 63.200 0.104 0.000 1.081 286 S HN 0.097 nan 8.310 nan 0.000 0.448 287 P HA -0.070 nan 4.420 nan 0.000 0.251 287 P C -0.284 177.134 177.300 0.196 0.000 1.116 287 P CA 1.118 64.299 63.100 0.135 0.000 0.776 287 P CB -0.971 30.778 31.700 0.081 0.000 0.701 288 N N 0.513 119.402 118.700 0.314 0.000 2.714 288 N HA -0.207 4.533 4.740 0.000 0.000 0.252 288 N C -0.239 175.446 175.510 0.293 0.000 1.014 288 N CA 0.605 53.873 53.050 0.363 0.000 0.735 288 N CB -1.418 37.197 38.487 0.214 0.000 0.924 288 N HN 0.536 nan 8.380 nan 0.000 0.540 289 L N 0.263 121.703 121.223 0.362 0.000 2.529 289 L HA 0.364 4.704 4.340 0.000 0.000 0.258 289 L C -1.159 175.958 176.870 0.412 0.000 1.032 289 L CA -0.865 54.169 54.840 0.322 0.000 0.899 289 L CB 0.409 42.617 42.059 0.248 0.000 1.174 289 L HN 0.342 nan 8.230 nan 0.000 0.458 290 W N 4.004 125.441 121.300 0.229 0.000 2.338 290 W HA 0.508 5.168 4.660 -0.001 0.000 0.307 290 W C 0.483 177.087 176.519 0.143 0.000 1.167 290 W CA -0.311 57.180 57.345 0.244 0.000 1.208 290 W CB 1.831 31.466 29.460 0.292 0.000 1.228 290 W HN 0.551 nan 8.180 nan 0.000 0.499 291 A N 4.770 127.420 122.820 -0.283 0.000 2.275 291 A HA 0.225 4.545 4.320 0.000 0.000 0.212 291 A C 1.868 178.990 177.584 -0.770 0.000 1.201 291 A CA 0.697 52.504 52.037 -0.383 0.000 0.843 291 A CB -0.704 18.166 19.000 -0.216 0.000 0.873 291 A HN 0.903 nan 8.150 nan 0.000 0.492 292 G N 0.637 108.370 108.800 -1.777 0.000 2.469 292 G HA2 -0.260 3.700 3.960 0.000 0.000 0.219 292 G HA3 -0.260 3.700 3.960 0.000 0.000 0.219 292 G C 1.469 175.688 174.900 -1.135 0.000 1.150 292 G CA 1.781 45.693 45.100 -1.980 0.000 0.763 292 G HN 0.928 nan 8.290 nan 0.000 0.561 293 V N -0.740 118.612 119.914 -0.936 0.000 3.140 293 V HA 0.100 4.220 4.120 0.000 0.000 0.269 293 V C 2.431 178.361 176.094 -0.273 0.000 1.149 293 V CA 1.536 63.616 62.300 -0.368 0.000 1.162 293 V CB -1.038 30.671 31.823 -0.190 0.000 0.756 293 V HN 0.292 nan 8.190 nan 0.000 0.523 294 G N -0.293 108.318 108.800 -0.315 0.000 2.880 294 G HA2 0.058 4.018 3.960 0.000 0.000 0.209 294 G HA3 0.058 4.018 3.960 0.000 0.000 0.209 294 G C 1.163 175.945 174.900 -0.196 0.000 1.157 294 G CA 0.139 45.099 45.100 -0.234 0.000 0.779 294 G HN 0.436 nan 8.290 nan 0.000 0.539 295 L N 0.201 121.303 121.223 -0.201 0.000 2.137 295 L HA 0.021 4.361 4.340 0.000 0.000 0.213 295 L C 1.351 178.162 176.870 -0.099 0.000 1.085 295 L CA 1.014 55.772 54.840 -0.137 0.000 0.760 295 L CB -0.457 41.533 42.059 -0.115 0.000 0.893 295 L HN 0.137 nan 8.230 nan 0.000 0.434 296 V N -0.683 119.174 119.914 -0.096 0.000 2.715 296 V HA 0.372 4.492 4.120 0.000 0.000 0.310 296 V C 0.420 176.474 176.094 -0.066 0.000 1.054 296 V CA -1.019 61.243 62.300 -0.064 0.000 0.928 296 V CB 1.813 33.610 31.823 -0.043 0.000 1.007 296 V HN 0.053 nan 8.190 nan 0.000 0.437 297 R N 4.457 124.927 120.500 -0.050 0.000 4.874 297 R HA 0.232 4.572 4.340 0.000 0.000 0.173 297 R C 0.277 176.563 176.300 -0.023 0.000 2.034 297 R CA 0.433 56.501 56.100 -0.053 0.000 1.630 297 R CB -0.780 29.496 30.300 -0.040 0.000 1.372 297 R HN 0.769 nan 8.270 nan 0.000 0.843 298 G N -0.980 107.812 108.800 -0.013 0.000 2.683 298 G HA2 0.520 4.480 3.960 0.000 0.000 0.299 298 G HA3 0.520 4.480 3.960 0.000 0.000 0.299 298 G C 0.235 175.187 174.900 0.086 0.000 1.432 298 G CA 0.110 45.244 45.100 0.056 0.000 0.978 298 G HN 0.459 nan 8.290 nan 0.000 0.513 299 G N 0.877 109.706 108.800 0.048 0.000 2.562 299 G HA2 0.291 4.251 3.960 0.000 0.000 0.250 299 G HA3 0.291 4.251 3.960 0.000 0.000 0.250 299 G C 0.735 175.672 174.900 0.062 0.000 1.269 299 G CA 0.108 45.255 45.100 0.080 0.000 0.919 299 G HN 2.090 nan 8.290 nan 0.000 0.574 300 A N -0.855 122.038 122.820 0.121 0.000 2.280 300 A HA 0.707 5.027 4.320 0.000 0.000 0.268 300 A C 1.787 179.360 177.584 -0.019 0.000 1.111 300 A CA 1.054 53.133 52.037 0.070 0.000 0.814 300 A CB 0.477 19.533 19.000 0.093 0.000 1.093 300 A HN 2.328 nan 8.150 nan 0.000 0.498 301 G N -1.397 107.263 108.800 -0.232 0.000 2.545 301 G HA2 0.309 4.269 3.960 0.000 0.000 0.212 301 G HA3 0.309 4.269 3.960 0.000 0.000 0.212 301 G C 0.779 175.629 174.900 -0.084 0.000 1.144 301 G CA 1.225 46.190 45.100 -0.226 0.000 0.813 301 G HN 1.149 nan 8.290 nan 0.000 0.531 302 T N -2.631 111.944 114.554 0.035 0.000 2.938 302 T HA 0.743 5.093 4.350 0.000 0.000 0.285 302 T C -0.713 174.107 174.700 0.201 0.000 1.028 302 T CA -0.248 61.907 62.100 0.092 0.000 1.005 302 T CB 2.366 71.308 68.868 0.124 0.000 1.157 302 T HN 0.852 nan 8.240 nan 0.000 0.550 303 A N 1.550 124.520 122.820 0.250 0.000 2.491 303 A HA 0.581 4.901 4.320 0.000 0.000 0.293 303 A C -1.175 176.569 177.584 0.267 0.000 1.047 303 A CA -0.817 51.399 52.037 0.299 0.000 0.735 303 A CB 0.851 20.073 19.000 0.370 0.000 1.281 303 A HN 0.717 nan 8.150 nan 0.000 0.398 304 L N 1.641 122.986 121.223 0.204 0.000 2.453 304 L HA 0.396 4.736 4.340 0.000 0.000 0.272 304 L C -0.020 176.867 176.870 0.028 0.000 1.182 304 L CA 0.429 55.358 54.840 0.147 0.000 0.858 304 L CB 0.991 43.134 42.059 0.141 0.000 1.120 304 L HN 0.452 nan 8.230 nan 0.000 0.474 305 V N 3.061 122.913 119.914 -0.105 0.000 2.509 305 V HA 0.897 5.017 4.120 0.000 0.000 0.289 305 V C 0.252 176.037 176.094 -0.515 0.000 1.026 305 V CA -0.079 61.945 62.300 -0.460 0.000 0.872 305 V CB 1.115 32.332 31.823 -1.010 0.000 1.017 305 V HN 0.992 nan 8.190 nan 0.000 0.436 306 G N 3.708 112.295 108.800 -0.356 0.000 2.321 306 G HA2 0.427 4.387 3.960 0.000 0.000 0.296 306 G HA3 0.427 4.387 3.960 0.000 0.000 0.296 306 G C -1.447 173.377 174.900 -0.127 0.000 1.287 306 G CA -0.127 44.837 45.100 -0.226 0.000 0.846 306 G HN 0.613 nan 8.290 nan 0.000 0.508 307 D N -0.258 120.107 120.400 -0.058 0.000 2.376 307 D HA 0.457 5.097 4.640 0.000 0.000 0.268 307 D C 1.663 177.952 176.300 -0.017 0.000 1.252 307 D CA 0.558 54.538 54.000 -0.034 0.000 1.041 307 D CB -0.005 40.789 40.800 -0.010 0.000 1.109 307 D HN 0.750 nan 8.370 nan 0.000 0.552 308 G N -0.437 108.359 108.800 -0.007 0.000 2.637 308 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 308 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 308 G C -0.899 174.005 174.900 0.007 0.000 1.289 308 G CA 0.936 46.037 45.100 0.003 0.000 0.816 308 G HN 0.460 nan 8.290 nan 0.000 0.580 309 P HA -0.145 nan 4.420 nan 0.000 0.219 309 P C 1.904 179.210 177.300 0.010 0.000 1.151 309 P CA 2.123 65.228 63.100 0.008 0.000 0.850 309 P CB -0.192 31.513 31.700 0.009 0.000 0.784 310 T N -1.248 113.314 114.554 0.014 0.000 2.643 310 T HA -0.083 4.267 4.350 0.000 0.000 0.256 310 T C 1.841 176.553 174.700 0.020 0.000 1.061 310 T CA 1.281 63.394 62.100 0.022 0.000 1.163 310 T CB -1.169 67.718 68.868 0.033 0.000 0.865 310 T HN -0.132 nan 8.240 nan 0.000 0.407 311 V N 2.114 122.038 119.914 0.017 0.000 2.370 311 V HA -0.248 3.872 4.120 0.000 0.000 0.252 311 V C 2.889 178.989 176.094 0.011 0.000 1.068 311 V CA 1.819 64.133 62.300 0.024 0.000 1.061 311 V CB -1.370 30.465 31.823 0.021 0.000 0.656 311 V HN 0.568 nan 8.190 nan 0.000 0.455 312 A N 0.059 122.879 122.820 0.001 0.000 1.851 312 A HA -0.189 4.131 4.320 0.000 0.000 0.216 312 A C 2.500 180.070 177.584 -0.023 0.000 1.195 312 A CA 2.502 54.528 52.037 -0.018 0.000 0.622 312 A CB -1.088 17.908 19.000 -0.008 0.000 0.831 312 A HN 0.621 nan 8.150 nan 0.000 0.444 313 A N -0.319 122.496 122.820 -0.008 0.000 1.869 313 A HA -0.268 4.052 4.320 0.000 0.000 0.218 313 A C 2.151 179.726 177.584 -0.016 0.000 1.203 313 A CA 2.172 54.204 52.037 -0.008 0.000 0.638 313 A CB -0.572 18.428 19.000 -0.000 0.000 0.831 313 A HN 0.433 nan 8.150 nan 0.000 0.450 314 R N -0.434 120.064 120.500 -0.005 0.000 2.120 314 R HA -0.023 4.317 4.340 0.000 0.000 0.234 314 R C 1.938 178.262 176.300 0.040 0.000 1.123 314 R CA 0.929 57.018 56.100 -0.018 0.000 0.975 314 R CB -1.122 29.202 30.300 0.039 0.000 0.866 314 R HN 0.551 nan 8.270 nan 0.000 0.446 315 I N 1.405 121.990 120.570 0.025 0.000 2.226 315 I HA -0.243 3.927 4.170 0.000 0.000 0.245 315 I C 1.475 177.563 176.117 -0.047 0.000 1.100 315 I CA 1.287 62.529 61.300 -0.096 0.000 1.374 315 I CB -0.914 36.897 38.000 -0.316 0.000 1.057 315 I HN 0.276 nan 8.210 nan 0.000 0.413 316 N N 0.158 118.842 118.700 -0.026 0.000 2.244 316 N HA -0.180 4.560 4.740 0.000 0.000 0.183 316 N C 1.643 177.188 175.510 0.059 0.000 1.016 316 N CA 0.753 53.816 53.050 0.023 0.000 0.866 316 N CB 0.061 38.550 38.487 0.002 0.000 0.980 316 N HN 0.414 nan 8.380 nan 0.000 0.430 317 E N 0.388 120.589 120.200 0.003 0.000 2.023 317 E HA -0.210 4.140 4.350 0.000 0.000 0.196 317 E C 1.518 178.141 176.600 0.038 0.000 1.003 317 E CA 1.239 57.609 56.400 -0.050 0.000 0.809 317 E CB -0.211 29.366 29.700 -0.205 0.000 0.755 317 E HN 0.469 nan 8.360 nan 0.000 0.449 318 Y N 0.735 121.114 120.300 0.131 0.000 2.102 318 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 318 Y C 2.519 178.573 175.900 0.256 0.000 1.178 318 Y CA 0.803 59.032 58.100 0.215 0.000 1.146 318 Y CB -0.375 38.318 38.460 0.388 0.000 0.968 318 Y HN 0.120 nan 8.280 nan 0.000 0.504 319 A N 0.450 123.580 122.820 0.518 0.000 1.869 319 A HA -0.316 4.004 4.320 0.000 0.000 0.218 319 A C 2.454 180.166 177.584 0.212 0.000 1.203 319 A CA 2.432 54.712 52.037 0.405 0.000 0.638 319 A CB -1.565 17.618 19.000 0.305 0.000 0.831 319 A HN 0.493 nan 8.150 nan 0.000 0.450 320 A N -0.273 122.635 122.820 0.148 0.000 1.915 320 A HA -0.224 4.096 4.320 0.000 0.000 0.220 320 A C 2.145 179.773 177.584 0.073 0.000 1.198 320 A CA 1.916 54.005 52.037 0.086 0.000 0.647 320 A CB -0.885 18.147 19.000 0.053 0.000 0.825 320 A HN 0.559 nan 8.150 nan 0.000 0.456 321 L N -2.049 119.223 121.223 0.082 0.000 2.137 321 L HA -0.142 4.198 4.340 0.000 0.000 0.213 321 L C 1.755 178.636 176.870 0.018 0.000 1.085 321 L CA 1.400 56.263 54.840 0.039 0.000 0.760 321 L CB -0.813 41.277 42.059 0.052 0.000 0.893 321 L HN 0.774 nan 8.230 nan 0.000 0.434 322 G N -0.127 108.710 108.800 0.062 0.000 2.192 322 G HA2 -0.094 3.866 3.960 0.000 0.000 0.152 322 G HA3 -0.094 3.866 3.960 0.000 0.000 0.152 322 G C -0.197 174.768 174.900 0.109 0.000 1.057 322 G CA -0.695 44.452 45.100 0.078 0.000 0.748 322 G HN 0.171 nan 8.290 nan 0.000 0.488 323 I N 1.710 122.324 120.570 0.074 0.000 2.330 323 I HA 0.314 4.484 4.170 0.000 0.000 0.289 323 I C 0.832 176.870 176.117 -0.132 0.000 1.001 323 I CA -0.608 60.660 61.300 -0.054 0.000 1.193 323 I CB 1.456 39.359 38.000 -0.162 0.000 1.345 323 I HN 0.250 nan 8.210 nan 0.000 0.461 324 D N 2.342 122.657 120.400 -0.141 0.000 2.367 324 D HA 0.026 4.666 4.640 0.000 0.000 0.207 324 D C 0.165 176.377 176.300 -0.147 0.000 1.034 324 D CA 0.083 54.038 54.000 -0.075 0.000 0.861 324 D CB 0.451 41.245 40.800 -0.011 0.000 0.943 324 D HN 0.239 nan 8.370 nan 0.000 0.515 325 S N -0.427 115.038 115.700 -0.391 0.000 2.502 325 S HA 0.563 5.033 4.470 0.000 0.000 0.304 325 S C -1.266 172.950 174.600 -0.640 0.000 1.097 325 S CA -0.736 57.286 58.200 -0.296 0.000 1.045 325 S CB 0.917 63.989 63.200 -0.215 0.000 1.019 325 S HN 0.105 nan 8.310 nan 0.000 0.481 326 F N 1.375 121.385 119.950 0.098 0.000 2.499 326 F HA 0.408 4.934 4.527 -0.000 0.000 0.333 326 F C -0.160 175.734 175.800 0.158 0.000 1.138 326 F CA -0.882 57.158 58.000 0.066 0.000 0.945 326 F CB 1.474 40.530 39.000 0.094 0.000 1.181 326 F HN 0.213 nan 8.300 nan 0.000 0.435 327 V N 5.864 125.860 119.914 0.136 0.000 2.247 327 V HA 0.281 4.401 4.120 0.000 0.000 0.262 327 V C 0.267 176.406 176.094 0.076 0.000 1.096 327 V CA -0.372 61.999 62.300 0.120 0.000 0.895 327 V CB -0.143 31.616 31.823 -0.108 0.000 1.141 327 V HN 0.569 nan 8.190 nan 0.000 0.478 328 L N 3.558 124.887 121.223 0.176 0.000 2.479 328 L HA 0.797 5.137 4.340 0.000 0.000 0.249 328 L C 0.549 177.085 176.870 -0.557 0.000 1.178 328 L CA -0.052 54.802 54.840 0.023 0.000 0.811 328 L CB 1.363 43.649 42.059 0.378 0.000 1.187 328 L HN 0.719 nan 8.230 nan 0.000 0.480 329 S N -1.264 114.007 115.700 -0.715 0.000 2.636 329 S HA 0.871 5.341 4.470 0.000 0.000 0.266 329 S C -0.742 173.651 174.600 -0.345 0.000 1.147 329 S CA -0.218 57.328 58.200 -1.090 0.000 0.815 329 S CB 1.647 64.382 63.200 -0.776 0.000 1.119 329 S HN 1.147 nan 8.310 nan 0.000 0.470 330 G N -0.583 107.967 108.800 -0.417 0.000 2.349 330 G HA2 0.546 4.506 3.960 0.000 0.000 0.294 330 G HA3 0.546 4.506 3.960 0.000 0.000 0.294 330 G C -2.697 171.712 174.900 -0.818 0.000 1.380 330 G CA -0.692 44.257 45.100 -0.252 0.000 0.811 330 G HN 0.723 nan 8.290 nan 0.000 0.519 331 Y N 0.336 120.495 120.300 -0.235 0.000 2.338 331 Y HA 0.554 5.104 4.550 -0.000 0.000 0.333 331 Y C -2.158 173.631 175.900 -0.185 0.000 0.968 331 Y CA -1.581 56.368 58.100 -0.252 0.000 1.123 331 Y CB 2.769 41.106 38.460 -0.206 0.000 1.165 331 Y HN 0.329 nan 8.280 nan 0.000 0.452 332 P HA 0.225 nan 4.420 nan 0.000 0.279 332 P C -0.181 177.139 177.300 0.032 0.000 1.252 332 P CA -0.442 62.620 63.100 -0.065 0.000 0.811 332 P CB 0.925 32.520 31.700 -0.173 0.000 1.035 333 H N -0.323 118.845 119.070 0.163 0.000 2.561 333 H HA -0.004 4.552 4.556 -0.000 0.000 0.278 333 H C 1.377 176.887 175.328 0.303 0.000 1.014 333 H CA 0.686 56.941 56.048 0.345 0.000 1.211 333 H CB -0.137 29.819 29.762 0.324 0.000 1.365 333 H HN 0.198 nan 8.280 nan 0.000 0.594 334 L N 0.064 121.447 121.223 0.267 0.000 2.262 334 L HA -0.019 4.321 4.340 0.000 0.000 0.197 334 L C 1.404 178.343 176.870 0.115 0.000 1.073 334 L CA 1.140 56.050 54.840 0.117 0.000 0.800 334 L CB 0.042 42.190 42.059 0.148 0.000 0.987 334 L HN 0.143 nan 8.230 nan 0.000 0.470 335 E N 0.318 120.580 120.200 0.103 0.000 2.110 335 E HA -0.212 4.138 4.350 0.000 0.000 0.193 335 E C 1.985 178.616 176.600 0.052 0.000 0.988 335 E CA 1.095 57.531 56.400 0.059 0.000 0.804 335 E CB -0.018 29.699 29.700 0.027 0.000 0.745 335 E HN 0.353 nan 8.360 nan 0.000 0.458 336 E N 0.169 120.399 120.200 0.050 0.000 2.150 336 E HA -0.081 4.269 4.350 0.000 0.000 0.193 336 E C 1.997 178.445 176.600 -0.253 0.000 0.985 336 E CA 1.027 57.452 56.400 0.041 0.000 0.814 336 E CB -0.295 29.555 29.700 0.249 0.000 0.752 336 E HN 0.286 nan 8.360 nan 0.000 0.466 337 A N 0.026 122.436 122.820 -0.683 0.000 1.972 337 A HA -0.174 4.146 4.320 0.000 0.000 0.219 337 A C 1.966 179.173 177.584 -0.628 0.000 1.169 337 A CA 1.052 52.287 52.037 -1.336 0.000 0.635 337 A CB -0.678 17.361 19.000 -1.601 0.000 0.810 337 A HN 0.236 nan 8.150 nan 0.000 0.446 338 Y N -0.812 119.261 120.300 -0.378 0.000 2.263 338 Y HA -0.114 4.437 4.550 0.001 0.000 0.292 338 Y C 2.622 178.385 175.900 -0.229 0.000 1.130 338 Y CA 1.757 59.701 58.100 -0.260 0.000 1.179 338 Y CB -0.150 38.203 38.460 -0.177 0.000 0.998 338 Y HN 0.286 nan 8.280 nan 0.000 0.532 339 R N 0.038 120.515 120.500 -0.038 0.000 2.080 339 R HA -0.139 4.201 4.340 0.000 0.000 0.236 339 R C 1.978 178.232 176.300 -0.077 0.000 1.137 339 R CA 1.769 57.847 56.100 -0.036 0.000 0.943 339 R CB -0.875 29.426 30.300 0.002 0.000 0.846 339 R HN 0.156 nan 8.270 nan 0.000 0.431 340 V N -0.262 119.598 119.914 -0.089 0.000 2.759 340 V HA -0.044 4.076 4.120 0.000 0.000 0.256 340 V C 1.999 177.904 176.094 -0.314 0.000 1.080 340 V CA 1.813 64.090 62.300 -0.039 0.000 1.101 340 V CB -0.276 31.658 31.823 0.185 0.000 0.698 340 V HN 0.642 nan 8.190 nan 0.000 0.477 341 G N -0.993 107.453 108.800 -0.590 0.000 2.683 341 G HA2 -0.033 3.927 3.960 0.000 0.000 0.213 341 G HA3 -0.033 3.927 3.960 0.000 0.000 0.213 341 G C 1.392 175.920 174.900 -0.620 0.000 1.142 341 G CA 0.201 44.569 45.100 -1.219 0.000 0.793 341 G HN 0.539 nan 8.290 nan 0.000 0.534 342 E N -0.637 119.381 120.200 -0.303 0.000 2.201 342 E HA 0.121 4.471 4.350 0.000 0.000 0.193 342 E C 1.988 178.544 176.600 -0.073 0.000 0.957 342 E CA -0.024 56.291 56.400 -0.142 0.000 0.858 342 E CB 0.171 29.830 29.700 -0.069 0.000 0.816 342 E HN 0.184 nan 8.360 nan 0.000 0.475 343 L N 0.545 121.733 121.223 -0.059 0.000 2.202 343 L HA 0.055 4.395 4.340 0.000 0.000 0.205 343 L C 2.002 178.878 176.870 0.011 0.000 1.083 343 L CA 1.076 55.906 54.840 -0.018 0.000 0.790 343 L CB -0.388 41.663 42.059 -0.013 0.000 0.942 343 L HN 0.122 nan 8.230 nan 0.000 0.452 344 L N -2.124 119.117 121.223 0.031 0.000 2.185 344 L HA -0.002 4.338 4.340 0.000 0.000 0.198 344 L C 2.471 179.452 176.870 0.186 0.000 1.079 344 L CA 0.892 55.791 54.840 0.099 0.000 0.780 344 L CB -0.311 41.829 42.059 0.135 0.000 0.955 344 L HN 0.070 nan 8.230 nan 0.000 0.462 345 F N 0.922 120.820 119.950 -0.087 0.000 2.063 345 F HA -0.267 4.260 4.527 0.001 0.000 0.298 345 F C -0.171 175.582 175.800 -0.079 0.000 1.105 345 F CA 1.370 59.304 58.000 -0.110 0.000 1.215 345 F CB -1.794 37.108 39.000 -0.164 0.000 0.972 345 F HN 0.242 nan 8.300 nan 0.000 0.483 346 P HA -0.194 nan 4.420 nan 0.000 0.217 346 P C 1.141 178.461 177.300 0.034 0.000 1.148 346 P CA 1.492 64.629 63.100 0.062 0.000 0.828 346 P CB -0.163 31.558 31.700 0.035 0.000 0.783 347 L N -2.704 118.540 121.223 0.035 0.000 2.591 347 L HA 0.142 4.482 4.340 0.000 0.000 0.228 347 L C 0.912 177.780 176.870 -0.004 0.000 1.133 347 L CA 0.056 54.904 54.840 0.013 0.000 0.880 347 L CB -0.413 41.654 42.059 0.012 0.000 1.033 347 L HN -0.039 nan 8.230 nan 0.000 0.450 348 L N -0.979 120.235 121.223 -0.015 0.000 2.309 348 L HA 0.398 4.738 4.340 0.000 0.000 0.261 348 L C -0.741 176.085 176.870 -0.073 0.000 1.021 348 L CA -0.822 53.986 54.840 -0.055 0.000 0.823 348 L CB 2.033 44.033 42.059 -0.098 0.000 1.366 348 L HN -0.197 nan 8.230 nan 0.000 0.423 349 D N 1.171 121.530 120.400 -0.068 0.000 2.479 349 D HA 0.341 4.981 4.640 0.000 0.000 0.218 349 D C -0.809 175.429 176.300 -0.103 0.000 1.131 349 D CA -0.192 53.770 54.000 -0.064 0.000 0.916 349 D CB 0.755 41.539 40.800 -0.027 0.000 1.022 349 D HN 0.077 nan 8.370 nan 0.000 0.515 350 V N 2.489 122.296 119.914 -0.178 0.000 2.567 350 V HA 0.589 4.709 4.120 0.000 0.000 0.289 350 V C 0.745 176.727 176.094 -0.187 0.000 1.049 350 V CA -1.017 61.117 62.300 -0.277 0.000 0.969 350 V CB 1.330 32.811 31.823 -0.569 0.000 0.995 350 V HN 0.692 nan 8.190 nan 0.000 0.471 351 A N 6.061 128.785 122.820 -0.159 0.000 2.302 351 A HA 0.616 4.936 4.320 0.000 0.000 0.295 351 A C -0.085 177.419 177.584 -0.134 0.000 1.235 351 A CA -0.412 51.562 52.037 -0.105 0.000 0.876 351 A CB -0.297 18.666 19.000 -0.061 0.000 1.133 351 A HN 0.775 nan 8.150 nan 0.000 0.533 352 I N 3.849 124.356 120.570 -0.106 0.000 2.379 352 I HA 0.214 4.384 4.170 0.000 0.000 0.290 352 I C -2.054 174.015 176.117 -0.079 0.000 1.063 352 I CA -1.574 59.669 61.300 -0.095 0.000 1.351 352 I CB 0.341 38.302 38.000 -0.066 0.000 1.410 352 I HN 0.405 nan 8.210 nan 0.000 0.505 353 P HA 0.126 nan 4.420 nan 0.000 0.272 353 P C -0.709 176.555 177.300 -0.061 0.000 1.230 353 P CA -0.309 62.740 63.100 -0.085 0.000 0.788 353 P CB 0.570 32.202 31.700 -0.113 0.000 0.949 354 E N 0.990 121.160 120.200 -0.051 0.000 2.320 354 E HA 0.513 4.863 4.350 0.000 0.000 0.264 354 E C -0.908 175.672 176.600 -0.033 0.000 0.923 354 E CA -0.923 55.455 56.400 -0.037 0.000 0.796 354 E CB 1.217 30.900 29.700 -0.027 0.000 1.262 354 E HN 0.205 nan 8.360 nan 0.000 0.428 355 I N 2.596 123.152 120.570 -0.023 0.000 2.352 355 I HA 0.206 4.376 4.170 0.000 0.000 0.290 355 I C -1.829 174.282 176.117 -0.010 0.000 1.036 355 I CA -2.046 59.245 61.300 -0.016 0.000 1.336 355 I CB 0.804 38.798 38.000 -0.010 0.000 1.407 355 I HN 0.377 nan 8.210 nan 0.000 0.497 356 P HA 0.075 nan 4.420 nan 0.000 0.276 356 P C -0.945 176.357 177.300 0.004 0.000 1.235 356 P CA -0.497 62.604 63.100 0.000 0.000 0.772 356 P CB 0.716 32.419 31.700 0.006 0.000 0.871 357 Q N 3.221 123.023 119.800 0.004 0.000 2.364 357 Q HA 0.215 4.555 4.340 0.000 0.000 0.267 357 Q C -1.937 174.068 176.000 0.008 0.000 0.999 357 Q CA -1.478 54.328 55.803 0.005 0.000 0.886 357 Q CB -0.680 28.060 28.738 0.004 0.000 1.243 357 Q HN 0.402 nan 8.270 nan 0.000 0.415 358 P HA -0.035 nan 4.420 nan 0.000 0.266 358 P C -0.425 176.881 177.300 0.010 0.000 1.195 358 P CA -0.006 63.100 63.100 0.010 0.000 0.768 358 P CB 0.503 32.208 31.700 0.008 0.000 0.838 359 Q N 3.420 123.228 119.800 0.012 0.000 2.330 359 Q HA 0.131 4.471 4.340 0.000 0.000 0.279 359 Q C -1.735 174.270 176.000 0.009 0.000 1.024 359 Q CA -1.282 54.528 55.803 0.012 0.000 0.900 359 Q CB -0.695 28.052 28.738 0.015 0.000 1.221 359 Q HN 0.420 nan 8.270 nan 0.000 0.396 360 P HA 0.005 nan 4.420 nan 0.000 0.265 360 P C -0.155 177.148 177.300 0.005 0.000 1.187 360 P CA 0.209 63.313 63.100 0.006 0.000 0.766 360 P CB 0.760 32.464 31.700 0.006 0.000 0.820 361 L N 0.000 121.225 121.223 0.003 0.000 2.949 361 L HA 0.000 4.340 4.340 0.000 0.000 0.249 361 L CA 0.000 54.841 54.840 0.002 0.000 0.813 361 L CB 0.000 42.059 42.059 0.000 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502