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 2e5w_1_B DATA FIRST_RESID 4 DATA SEQUENCE MEFIEWYPRG YGVAFKVKRK ILEEQSEYQK IEVYETEGFG KLLAIDGTVQ DATA SEQUENCE LVTEGEKSYH EPLVHPAMLA HPNPRRVLII GGGDGGAIRE VLKHEEVEEV DATA SEQUENCE IMVEIDKKVI EISAKYIGID GGILEKMLSD KHEKGKLIIG DGVKFIEENS DATA SEQUENCE GFDVIIVDSX XXXXXXXMLF SEEFYKNAYR ALNDPGIYVT QAGSVYLFTD DATA SEQUENCE EFLTAYRKMR KVFDKVYYYS FPVIGYASPW AFLVGVKGSI DFMKVDAEKG DATA SEQUENCE KKLGLEYYDP DKHETLFQMP RYIVQML 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.336 176.300 0.061 0.000 1.140 4 M CA 0.000 55.340 55.300 0.066 0.000 0.988 4 M CB 0.000 32.656 32.600 0.094 0.000 1.302 5 E N 1.879 122.105 120.200 0.043 0.000 2.340 5 E HA 0.638 5.019 4.350 0.051 0.000 0.273 5 E C -1.884 174.717 176.600 0.003 0.000 0.891 5 E CA -0.818 55.600 56.400 0.030 0.000 0.757 5 E CB 3.434 33.134 29.700 -0.001 0.000 1.231 5 E HN 0.441 nan 8.360 nan 0.000 0.439 6 F N 2.787 122.653 119.950 -0.140 0.000 2.493 6 F HA 0.578 5.136 4.527 0.051 0.000 0.329 6 F C -1.437 174.255 175.800 -0.180 0.000 1.126 6 F CA -0.647 57.219 58.000 -0.223 0.000 0.937 6 F CB 0.729 39.495 39.000 -0.390 0.000 1.146 6 F HN 0.336 nan 8.300 nan 0.000 0.442 7 I N 5.300 125.453 120.570 -0.695 0.000 2.499 7 I HA 0.302 4.503 4.170 0.051 0.000 0.288 7 I C -0.972 174.689 176.117 -0.761 0.000 1.048 7 I CA -0.755 60.181 61.300 -0.607 0.000 1.062 7 I CB 2.149 39.741 38.000 -0.680 0.000 1.238 7 I HN 0.561 nan 8.210 nan 0.000 0.426 8 E N 5.586 125.522 120.200 -0.440 0.000 2.156 8 E HA 0.317 4.697 4.350 0.051 0.000 0.279 8 E C -1.712 174.671 176.600 -0.361 0.000 0.965 8 E CA -0.628 55.612 56.400 -0.268 0.000 0.789 8 E CB 1.137 30.858 29.700 0.034 0.000 1.098 8 E HN 0.412 nan 8.360 nan 0.000 0.397 9 W N 3.541 124.794 121.300 -0.078 0.000 2.417 9 W HA 0.341 5.031 4.660 0.051 0.000 0.317 9 W C -0.554 175.963 176.519 -0.004 0.000 1.121 9 W CA -0.419 56.933 57.345 0.012 0.000 1.208 9 W CB 0.780 30.226 29.460 -0.024 0.000 1.253 9 W HN 0.516 nan 8.180 nan 0.000 0.533 10 Y N 1.913 122.428 120.300 0.358 0.000 2.650 10 Y HA 0.474 5.055 4.550 0.052 0.000 0.331 10 Y C -1.715 174.301 175.900 0.192 0.000 1.082 10 Y CA -2.709 55.557 58.100 0.276 0.000 1.171 10 Y CB 0.023 38.636 38.460 0.255 0.000 1.326 10 Y HN 0.135 nan 8.280 nan 0.000 0.513 11 P HA 0.089 nan 4.420 nan 0.000 0.267 11 P C -0.597 176.769 177.300 0.109 0.000 1.201 11 P CA 0.723 63.876 63.100 0.088 0.000 0.775 11 P CB 0.331 31.988 31.700 -0.072 0.000 0.854 12 R N 1.242 121.787 120.500 0.075 0.000 3.951 12 R HA -0.181 4.190 4.340 0.051 0.000 0.352 12 R C 0.985 177.357 176.300 0.121 0.000 1.178 12 R CA 0.562 56.701 56.100 0.066 0.000 0.949 12 R CB -2.652 27.666 30.300 0.029 0.000 1.452 12 R HN 0.937 nan 8.270 nan 0.000 0.540 13 G N 0.024 108.923 108.800 0.166 0.000 2.221 13 G HA2 -0.384 3.607 3.960 0.051 0.000 0.265 13 G HA3 -0.384 3.607 3.960 0.051 0.000 0.265 13 G C -0.276 174.891 174.900 0.444 0.000 1.041 13 G CA 0.563 45.782 45.100 0.200 0.000 0.807 13 G HN 0.492 nan 8.290 nan 0.000 0.502 14 Y N 0.758 121.267 120.300 0.347 0.000 2.323 14 Y HA 0.578 5.160 4.550 0.054 0.000 0.331 14 Y C 0.611 176.691 175.900 0.300 0.000 1.092 14 Y CA -0.174 58.082 58.100 0.260 0.000 1.150 14 Y CB 1.538 40.050 38.460 0.086 0.000 1.200 14 Y HN 0.398 nan 8.280 nan 0.000 0.472 15 G N 3.902 112.277 108.800 -0.709 0.000 2.571 15 G HA2 0.554 4.545 3.960 0.051 0.000 0.304 15 G HA3 0.554 4.545 3.960 0.051 0.000 0.304 15 G C -2.117 172.252 174.900 -0.885 0.000 1.314 15 G CA -0.801 43.739 45.100 -0.933 0.000 0.975 15 G HN 0.580 nan 8.290 nan 0.000 0.485 16 V N 1.059 120.656 119.914 -0.528 0.000 2.347 16 V HA 0.713 4.864 4.120 0.051 0.000 0.280 16 V C 0.374 176.190 176.094 -0.462 0.000 1.021 16 V CA -0.492 61.564 62.300 -0.406 0.000 0.847 16 V CB 0.911 32.690 31.823 -0.073 0.000 0.990 16 V HN 1.101 nan 8.190 nan 0.000 0.444 17 A N 5.243 127.705 122.820 -0.597 0.000 2.374 17 A HA 0.962 5.313 4.320 0.051 0.000 0.317 17 A C -1.319 175.855 177.584 -0.684 0.000 1.094 17 A CA -0.395 51.352 52.037 -0.483 0.000 0.765 17 A CB 1.162 19.935 19.000 -0.379 0.000 1.268 17 A HN 0.609 nan 8.150 nan 0.000 0.438 18 F N 1.018 120.907 119.950 -0.102 0.000 2.557 18 F HA 0.387 4.945 4.527 0.051 0.000 0.316 18 F C 0.358 176.147 175.800 -0.019 0.000 1.141 18 F CA -0.472 57.476 58.000 -0.086 0.000 0.922 18 F CB 2.385 41.298 39.000 -0.144 0.000 1.194 18 F HN 0.484 nan 8.300 nan 0.000 0.443 19 K N 2.973 123.483 120.400 0.184 0.000 2.368 19 K HA 0.496 4.847 4.320 0.051 0.000 0.282 19 K C -0.614 176.077 176.600 0.152 0.000 1.035 19 K CA -0.436 55.930 56.287 0.131 0.000 0.973 19 K CB 1.093 33.660 32.500 0.111 0.000 0.957 19 K HN 0.476 nan 8.250 nan 0.000 0.474 20 V N 0.191 120.174 119.914 0.116 0.000 2.555 20 V HA 0.292 4.443 4.120 0.051 0.000 0.302 20 V C 0.861 177.022 176.094 0.112 0.000 1.038 20 V CA -0.829 61.540 62.300 0.114 0.000 0.887 20 V CB 1.797 33.685 31.823 0.108 0.000 0.991 20 V HN 0.809 nan 8.190 nan 0.000 0.434 21 K N 3.242 123.707 120.400 0.107 0.000 2.098 21 K HA 0.181 4.532 4.320 0.051 0.000 0.203 21 K C 0.681 177.338 176.600 0.095 0.000 1.051 21 K CA 1.074 57.414 56.287 0.088 0.000 0.957 21 K CB 0.271 32.814 32.500 0.072 0.000 0.738 21 K HN 0.931 nan 8.250 nan 0.000 0.447 22 R N -0.560 120.012 120.500 0.120 0.000 2.709 22 R HA 0.234 4.605 4.340 0.051 0.000 0.270 22 R C -1.811 174.572 176.300 0.138 0.000 1.038 22 R CA -1.089 55.078 56.100 0.113 0.000 0.872 22 R CB 0.729 31.069 30.300 0.065 0.000 1.259 22 R HN -0.189 nan 8.270 nan 0.000 0.473 23 K N 1.981 122.430 120.400 0.082 0.000 2.227 23 K HA 0.323 4.674 4.320 0.051 0.000 0.280 23 K C 0.027 176.541 176.600 -0.144 0.000 1.041 23 K CA -0.489 55.736 56.287 -0.104 0.000 0.905 23 K CB 0.880 33.296 32.500 -0.141 0.000 1.068 23 K HN 0.683 nan 8.250 nan 0.000 0.470 24 I N 3.662 124.104 120.570 -0.214 0.000 2.731 24 I HA 0.052 4.252 4.170 0.051 0.000 0.260 24 I C 0.092 176.066 176.117 -0.237 0.000 1.138 24 I CA 0.126 61.335 61.300 -0.151 0.000 1.461 24 I CB 0.341 38.290 38.000 -0.085 0.000 1.128 24 I HN 0.484 nan 8.210 nan 0.000 0.438 25 L N -0.113 120.901 121.223 -0.348 0.000 2.582 25 L HA 0.458 4.829 4.340 0.051 0.000 0.257 25 L C -1.425 175.252 176.870 -0.322 0.000 0.974 25 L CA -0.243 54.379 54.840 -0.362 0.000 0.851 25 L CB 2.117 43.830 42.059 -0.576 0.000 1.424 25 L HN -0.005 nan 8.230 nan 0.000 0.412 26 E N 2.858 122.921 120.200 -0.229 0.000 2.281 26 E HA 0.439 4.820 4.350 0.051 0.000 0.266 26 E C -1.786 174.745 176.600 -0.115 0.000 0.893 26 E CA -0.366 55.939 56.400 -0.158 0.000 0.798 26 E CB 1.452 31.084 29.700 -0.114 0.000 1.245 26 E HN 0.686 nan 8.360 nan 0.000 0.410 27 E N 3.359 123.503 120.200 -0.093 0.000 2.275 27 E HA 0.165 4.546 4.350 0.051 0.000 0.270 27 E C -1.498 175.083 176.600 -0.031 0.000 0.882 27 E CA -0.752 55.610 56.400 -0.062 0.000 0.758 27 E CB 1.767 31.425 29.700 -0.071 0.000 1.195 27 E HN 0.288 nan 8.360 nan 0.000 0.419 28 Q N 2.781 122.568 119.800 -0.021 0.000 2.421 28 Q HA 0.253 4.623 4.340 0.051 0.000 0.242 28 Q C -0.683 175.311 176.000 -0.010 0.000 1.024 28 Q CA -0.304 55.494 55.803 -0.009 0.000 0.891 28 Q CB 0.950 29.682 28.738 -0.011 0.000 1.222 28 Q HN 0.523 nan 8.270 nan 0.000 0.483 29 S N 2.009 117.712 115.700 0.005 0.000 2.640 29 S HA 0.134 4.635 4.470 0.051 0.000 0.262 29 S C 0.933 175.503 174.600 -0.050 0.000 1.232 29 S CA -0.117 58.084 58.200 0.002 0.000 0.988 29 S CB 0.659 63.895 63.200 0.059 0.000 1.034 29 S HN 0.795 nan 8.310 nan 0.000 0.569 30 E N -0.960 119.158 120.200 -0.136 0.000 2.418 30 E HA -0.073 4.308 4.350 0.051 0.000 0.197 30 E C 0.523 176.859 176.600 -0.441 0.000 1.026 30 E CA 0.838 57.044 56.400 -0.323 0.000 0.862 30 E CB -0.037 29.375 29.700 -0.481 0.000 0.799 30 E HN 0.784 nan 8.360 nan 0.000 0.518 31 Y N -0.406 119.895 120.300 0.003 0.000 2.609 31 Y HA 0.175 4.757 4.550 0.052 0.000 0.281 31 Y C 0.990 176.893 175.900 0.004 0.000 1.132 31 Y CA -0.046 58.056 58.100 0.003 0.000 1.264 31 Y CB 0.598 39.060 38.460 0.003 0.000 1.325 31 Y HN -0.024 nan 8.280 nan 0.000 0.514 32 Q N -0.326 119.565 119.800 0.152 0.000 2.648 32 Q HA 0.295 4.665 4.340 0.051 0.000 0.300 32 Q C -1.457 174.577 176.000 0.057 0.000 0.954 32 Q CA -1.184 54.674 55.803 0.092 0.000 0.757 32 Q CB 2.314 31.107 28.738 0.092 0.000 1.482 32 Q HN -0.022 nan 8.270 nan 0.000 0.437 33 K N 1.458 121.886 120.400 0.047 0.000 2.227 33 K HA 0.478 4.829 4.320 0.051 0.000 0.280 33 K C -1.077 175.544 176.600 0.034 0.000 1.041 33 K CA -0.354 55.953 56.287 0.033 0.000 0.905 33 K CB 0.520 33.043 32.500 0.038 0.000 1.068 33 K HN 0.570 nan 8.250 nan 0.000 0.470 34 I N 4.005 124.581 120.570 0.010 0.000 2.406 34 I HA 0.275 4.476 4.170 0.051 0.000 0.290 34 I C -0.433 175.655 176.117 -0.049 0.000 0.999 34 I CA -0.627 60.670 61.300 -0.005 0.000 1.124 34 I CB 1.807 39.800 38.000 -0.012 0.000 1.289 34 I HN 0.582 nan 8.210 nan 0.000 0.441 35 E N 5.077 125.253 120.200 -0.039 0.000 2.317 35 E HA 0.682 5.063 4.350 0.051 0.000 0.270 35 E C -1.453 175.052 176.600 -0.158 0.000 0.885 35 E CA -0.881 55.441 56.400 -0.131 0.000 0.760 35 E CB 3.478 33.140 29.700 -0.064 0.000 1.227 35 E HN 0.216 nan 8.360 nan 0.000 0.434 36 V N 2.568 122.291 119.914 -0.318 0.000 2.588 36 V HA 0.438 4.588 4.120 0.051 0.000 0.304 36 V C -1.364 174.532 176.094 -0.330 0.000 1.042 36 V CA -0.791 61.377 62.300 -0.220 0.000 0.877 36 V CB 0.749 32.458 31.823 -0.189 0.000 0.996 36 V HN 0.578 nan 8.190 nan 0.000 0.425 37 Y N 1.281 121.512 120.300 -0.115 0.000 2.570 37 Y HA 0.573 5.154 4.550 0.051 0.000 0.345 37 Y C 0.118 175.973 175.900 -0.074 0.000 1.014 37 Y CA -1.029 57.023 58.100 -0.079 0.000 1.063 37 Y CB 1.839 40.246 38.460 -0.087 0.000 1.272 37 Y HN 0.648 nan 8.280 nan 0.000 0.477 38 E N 1.524 121.807 120.200 0.138 0.000 2.113 38 E HA 0.357 4.738 4.350 0.051 0.000 0.273 38 E C -0.720 175.931 176.600 0.084 0.000 0.924 38 E CA -0.641 55.804 56.400 0.076 0.000 0.764 38 E CB 0.957 30.695 29.700 0.063 0.000 1.104 38 E HN 0.736 nan 8.360 nan 0.000 0.406 39 T N 1.373 115.957 114.554 0.049 0.000 2.816 39 T HA 0.180 4.561 4.350 0.051 0.000 0.282 39 T C 1.020 175.782 174.700 0.103 0.000 0.993 39 T CA -0.602 61.545 62.100 0.079 0.000 0.994 39 T CB 1.273 70.181 68.868 0.067 0.000 1.025 39 T HN 0.486 nan 8.240 nan 0.000 0.529 40 E N 1.087 121.369 120.200 0.136 0.000 2.072 40 E HA 0.013 4.393 4.350 0.051 0.000 0.190 40 E C 1.680 178.327 176.600 0.079 0.000 0.982 40 E CA 1.309 57.772 56.400 0.104 0.000 0.803 40 E CB -0.335 29.431 29.700 0.110 0.000 0.755 40 E HN 0.924 nan 8.360 nan 0.000 0.453 41 G N -0.919 107.954 108.800 0.122 0.000 4.008 41 G HA2 0.192 4.183 3.960 0.051 0.000 0.278 41 G HA3 0.192 4.183 3.960 0.051 0.000 0.278 41 G C 0.217 174.957 174.900 -0.268 0.000 1.021 41 G CA -0.331 44.733 45.100 -0.059 0.000 0.833 41 G HN 0.018 nan 8.290 nan 0.000 0.454 42 F N 0.974 120.936 119.950 0.021 0.000 2.791 42 F HA 0.457 5.015 4.527 0.051 0.000 0.316 42 F C 1.427 177.175 175.800 -0.087 0.000 1.134 42 F CA -0.046 57.937 58.000 -0.028 0.000 1.222 42 F CB 1.029 39.977 39.000 -0.086 0.000 1.034 42 F HN 0.340 nan 8.300 nan 0.000 0.516 43 G N 1.189 110.023 108.800 0.056 0.000 2.562 43 G HA2 -0.252 3.739 3.960 0.051 0.000 0.250 43 G HA3 -0.252 3.739 3.960 0.051 0.000 0.250 43 G C -0.248 174.649 174.900 -0.004 0.000 1.269 43 G CA -0.770 44.344 45.100 0.023 0.000 0.919 43 G HN 0.180 nan 8.290 nan 0.000 0.574 44 K N -0.305 120.086 120.400 -0.015 0.000 2.174 44 K HA 0.598 4.949 4.320 0.051 0.000 0.275 44 K C -0.183 176.352 176.600 -0.107 0.000 1.015 44 K CA -0.517 55.751 56.287 -0.031 0.000 0.933 44 K CB 1.940 34.443 32.500 0.004 0.000 1.025 44 K HN 0.524 nan 8.250 nan 0.000 0.463 45 L N 4.267 125.404 121.223 -0.142 0.000 2.305 45 L HA 0.321 4.692 4.340 0.051 0.000 0.284 45 L C -1.313 175.457 176.870 -0.167 0.000 1.013 45 L CA -1.126 53.547 54.840 -0.277 0.000 0.819 45 L CB 0.923 42.679 42.059 -0.503 0.000 1.227 45 L HN 0.473 nan 8.230 nan 0.000 0.417 46 L N 5.896 127.021 121.223 -0.165 0.000 2.264 46 L HA 0.744 5.115 4.340 0.051 0.000 0.289 46 L C -0.373 176.428 176.870 -0.115 0.000 1.044 46 L CA 0.085 54.870 54.840 -0.091 0.000 0.807 46 L CB 1.165 43.197 42.059 -0.046 0.000 1.192 46 L HN 0.668 nan 8.230 nan 0.000 0.425 47 A N 6.533 129.324 122.820 -0.049 0.000 2.342 47 A HA 0.799 5.150 4.320 0.051 0.000 0.323 47 A C -0.862 176.761 177.584 0.064 0.000 1.125 47 A CA -0.486 51.555 52.037 0.006 0.000 0.785 47 A CB 0.755 19.817 19.000 0.104 0.000 1.221 47 A HN 0.682 nan 8.150 nan 0.000 0.463 48 I N 2.034 122.646 120.570 0.069 0.000 2.410 48 I HA 0.277 4.478 4.170 0.051 0.000 0.286 48 I C -0.590 175.575 176.117 0.079 0.000 1.009 48 I CA -0.400 60.938 61.300 0.063 0.000 1.111 48 I CB 1.590 39.614 38.000 0.040 0.000 1.262 48 I HN 0.712 nan 8.210 nan 0.000 0.443 49 D N 5.293 125.742 120.400 0.082 0.000 2.751 49 D HA -0.200 4.470 4.640 0.051 0.000 0.233 49 D C 1.159 177.516 176.300 0.095 0.000 1.149 49 D CA 1.667 55.713 54.000 0.076 0.000 0.682 49 D CB -0.896 39.937 40.800 0.054 0.000 1.068 49 D HN 1.156 nan 8.370 nan 0.000 0.429 50 G N -1.117 107.776 108.800 0.155 0.000 2.179 50 G HA2 -0.302 3.689 3.960 0.051 0.000 0.260 50 G HA3 -0.302 3.689 3.960 0.051 0.000 0.260 50 G C 0.455 175.500 174.900 0.243 0.000 0.977 50 G CA 1.105 46.321 45.100 0.195 0.000 0.641 50 G HN 1.073 nan 8.290 nan 0.000 0.533 51 T N -1.626 113.033 114.554 0.176 0.000 2.867 51 T HA 0.661 5.042 4.350 0.051 0.000 0.282 51 T C 0.197 174.969 174.700 0.120 0.000 1.000 51 T CA -0.369 61.813 62.100 0.136 0.000 1.042 51 T CB 2.493 71.395 68.868 0.056 0.000 0.973 51 T HN 0.766 nan 8.240 nan 0.000 0.465 52 V N 3.897 123.863 119.914 0.086 0.000 2.446 52 V HA 0.101 4.252 4.120 0.051 0.000 0.276 52 V C 1.529 177.598 176.094 -0.043 0.000 1.030 52 V CA -0.057 62.183 62.300 -0.099 0.000 1.033 52 V CB 0.553 32.244 31.823 -0.221 0.000 0.993 52 V HN 1.016 nan 8.190 nan 0.000 0.477 53 Q N 4.997 124.760 119.800 -0.061 0.000 2.163 53 Q HA 0.151 4.522 4.340 0.051 0.000 0.198 53 Q C 0.038 176.048 176.000 0.016 0.000 0.954 53 Q CA 1.246 57.051 55.803 0.003 0.000 0.851 53 Q CB 0.207 28.945 28.738 0.000 0.000 0.928 53 Q HN 0.813 nan 8.270 nan 0.000 0.459 54 L N -4.279 116.868 121.223 -0.128 0.000 3.075 54 L HA 0.586 4.957 4.340 0.051 0.000 0.274 54 L C -1.397 175.304 176.870 -0.281 0.000 1.006 54 L CA -1.302 53.437 54.840 -0.170 0.000 0.972 54 L CB 1.223 43.312 42.059 0.050 0.000 1.515 54 L HN -0.204 nan 8.230 nan 0.000 0.402 55 V N -2.543 117.200 119.914 -0.286 0.000 2.540 55 V HA 0.642 4.793 4.120 0.051 0.000 0.302 55 V C 1.150 177.195 176.094 -0.081 0.000 1.035 55 V CA 0.361 62.490 62.300 -0.285 0.000 0.873 55 V CB 1.014 32.556 31.823 -0.468 0.000 0.992 55 V HN 1.192 nan 8.190 nan 0.000 0.428 56 T N 0.025 114.559 114.554 -0.032 0.000 2.881 56 T HA -0.045 4.336 4.350 0.051 0.000 0.270 56 T C 0.568 175.314 174.700 0.077 0.000 1.068 56 T CA 1.352 63.473 62.100 0.035 0.000 1.131 56 T CB -0.402 68.483 68.868 0.029 0.000 0.871 56 T HN 0.827 nan 8.240 nan 0.000 0.479 57 E N 0.976 121.233 120.200 0.094 0.000 2.206 57 E HA 0.512 4.893 4.350 0.051 0.000 0.244 57 E C 0.714 177.451 176.600 0.229 0.000 1.055 57 E CA -0.251 56.231 56.400 0.137 0.000 0.970 57 E CB 0.477 30.223 29.700 0.076 0.000 1.256 57 E HN 0.576 nan 8.360 nan 0.000 0.456 58 G N 2.699 111.619 108.800 0.201 0.000 3.246 58 G HA2 -0.225 3.766 3.960 0.051 0.000 0.218 58 G HA3 -0.225 3.766 3.960 0.051 0.000 0.218 58 G C 0.989 175.920 174.900 0.053 0.000 0.978 58 G CA -0.028 45.178 45.100 0.177 0.000 0.825 58 G HN 0.424 nan 8.290 nan 0.000 0.546 59 E N 1.928 122.187 120.200 0.097 0.000 2.209 59 E HA -0.033 4.348 4.350 0.051 0.000 0.196 59 E C 1.851 178.540 176.600 0.149 0.000 0.993 59 E CA 1.574 58.060 56.400 0.144 0.000 0.819 59 E CB -0.319 29.532 29.700 0.250 0.000 0.745 59 E HN 0.485 nan 8.360 nan 0.000 0.477 60 K N 0.597 121.068 120.400 0.118 0.000 2.283 60 K HA -0.060 4.291 4.320 0.051 0.000 0.202 60 K C 2.138 178.619 176.600 -0.199 0.000 1.048 60 K CA 1.185 57.539 56.287 0.111 0.000 0.948 60 K CB -0.160 32.526 32.500 0.311 0.000 0.742 60 K HN 0.340 nan 8.250 nan 0.000 0.458 61 S N -0.139 115.174 115.700 -0.644 0.000 2.469 61 S HA -0.184 4.317 4.470 0.051 0.000 0.238 61 S C 1.799 176.359 174.600 -0.066 0.000 0.998 61 S CA 0.719 58.529 58.200 -0.650 0.000 0.957 61 S CB -0.247 62.611 63.200 -0.570 0.000 0.764 61 S HN 0.466 nan 8.310 nan 0.000 0.514 62 Y N 1.326 121.511 120.300 -0.190 0.000 2.422 62 Y HA 0.294 4.874 4.550 0.051 0.000 0.291 62 Y C 2.032 177.788 175.900 -0.239 0.000 1.144 62 Y CA 0.870 58.853 58.100 -0.194 0.000 1.208 62 Y CB -0.514 37.718 38.460 -0.380 0.000 1.195 62 Y HN 0.324 nan 8.280 nan 0.000 0.535 63 H N 0.026 118.954 119.070 -0.237 0.000 2.457 63 H HA -0.057 4.530 4.556 0.052 0.000 0.294 63 H C 1.889 177.003 175.328 -0.356 0.000 1.064 63 H CA 1.598 57.434 56.048 -0.354 0.000 1.330 63 H CB 0.198 29.886 29.762 -0.122 0.000 1.395 63 H HN 0.458 nan 8.280 nan 0.000 0.541 64 E N 0.425 120.539 120.200 -0.144 0.000 2.015 64 E HA -0.110 4.271 4.350 0.051 0.000 0.191 64 E C -0.551 175.827 176.600 -0.370 0.000 0.991 64 E CA 1.007 57.355 56.400 -0.087 0.000 0.802 64 E CB -0.723 29.066 29.700 0.147 0.000 0.759 64 E HN 0.481 nan 8.360 nan 0.000 0.447 65 P HA -0.144 nan 4.420 nan 0.000 0.223 65 P C 1.634 178.423 177.300 -0.852 0.000 1.151 65 P CA 0.909 63.461 63.100 -0.912 0.000 0.787 65 P CB 0.083 31.099 31.700 -1.139 0.000 0.788 66 L N -0.499 120.273 121.223 -0.751 0.000 2.109 66 L HA -0.062 4.309 4.340 0.051 0.000 0.207 66 L C 2.192 178.852 176.870 -0.350 0.000 1.086 66 L CA 1.743 56.271 54.840 -0.520 0.000 0.760 66 L CB -0.829 40.942 42.059 -0.479 0.000 0.910 66 L HN -0.225 nan 8.230 nan 0.000 0.437 67 V N -1.391 118.274 119.914 -0.415 0.000 2.521 67 V HA -0.072 4.079 4.120 0.051 0.000 0.239 67 V C 2.486 178.376 176.094 -0.340 0.000 1.053 67 V CA 0.942 63.008 62.300 -0.389 0.000 1.073 67 V CB -0.737 30.794 31.823 -0.486 0.000 0.746 67 V HN 0.423 nan 8.190 nan 0.000 0.476 68 H N 0.295 119.292 119.070 -0.122 0.000 2.353 68 H HA -0.060 4.526 4.556 0.050 0.000 0.300 68 H C -0.145 175.131 175.328 -0.088 0.000 1.090 68 H CA 1.745 57.791 56.048 -0.003 0.000 1.327 68 H CB -1.851 28.019 29.762 0.180 0.000 1.383 68 H HN 0.383 nan 8.280 nan 0.000 0.508 69 P HA -0.120 nan 4.420 nan 0.000 0.215 69 P C 1.623 178.958 177.300 0.059 0.000 1.157 69 P CA 2.067 65.030 63.100 -0.228 0.000 0.868 69 P CB -0.110 31.315 31.700 -0.458 0.000 0.788 70 A N -1.131 121.775 122.820 0.143 0.000 1.898 70 A HA -0.169 4.182 4.320 0.051 0.000 0.216 70 A C 2.123 179.744 177.584 0.062 0.000 1.181 70 A CA 1.732 53.878 52.037 0.181 0.000 0.620 70 A CB -1.399 17.631 19.000 0.051 0.000 0.819 70 A HN 0.036 nan 8.150 nan 0.000 0.442 71 M N -0.476 119.085 119.600 -0.064 0.000 2.159 71 M HA -0.004 4.507 4.480 0.051 0.000 0.263 71 M C 1.931 178.181 176.300 -0.082 0.000 1.063 71 M CA 1.243 56.411 55.300 -0.219 0.000 1.110 71 M CB -1.181 31.012 32.600 -0.679 0.000 1.374 71 M HN 0.381 nan 8.290 nan 0.000 0.411 72 L N -0.965 120.280 121.223 0.036 0.000 2.418 72 L HA 0.020 4.391 4.340 0.051 0.000 0.218 72 L C 2.392 179.260 176.870 -0.004 0.000 1.125 72 L CA 0.284 55.165 54.840 0.067 0.000 0.835 72 L CB -0.574 41.541 42.059 0.094 0.000 0.953 72 L HN 0.191 nan 8.230 nan 0.000 0.454 73 A N -1.890 120.929 122.820 -0.002 0.000 2.081 73 A HA -0.063 4.287 4.320 0.051 0.000 0.214 73 A C 1.101 178.715 177.584 0.050 0.000 1.158 73 A CA 0.198 52.223 52.037 -0.020 0.000 0.724 73 A CB -0.344 18.680 19.000 0.039 0.000 0.826 73 A HN 0.281 nan 8.150 nan 0.000 0.463 74 H N 0.962 120.041 119.070 0.014 0.000 2.683 74 H HA 0.175 4.762 4.556 0.052 0.000 0.339 74 H C -1.556 173.778 175.328 0.010 0.000 1.081 74 H CA -1.316 54.744 56.048 0.019 0.000 1.432 74 H CB 1.479 31.248 29.762 0.011 0.000 1.462 74 H HN 0.107 nan 8.280 nan 0.000 0.557 75 P HA -0.094 nan 4.420 nan 0.000 0.221 75 P C -0.075 177.322 177.300 0.162 0.000 1.150 75 P CA 0.955 64.070 63.100 0.024 0.000 0.800 75 P CB 0.715 32.370 31.700 -0.075 0.000 0.787 76 N N -0.700 118.242 118.700 0.403 0.000 2.976 76 N HA 0.137 4.908 4.740 0.051 0.000 0.220 76 N C -2.974 172.621 175.510 0.142 0.000 1.428 76 N CA -1.439 51.752 53.050 0.236 0.000 0.748 76 N CB 0.561 39.135 38.487 0.146 0.000 1.484 76 N HN -0.110 nan 8.380 nan 0.000 0.578 77 P HA 0.183 nan 4.420 nan 0.000 0.244 77 P C 0.096 177.329 177.300 -0.112 0.000 1.769 77 P CA -0.062 62.871 63.100 -0.279 0.000 1.102 77 P CB 0.269 31.812 31.700 -0.262 0.000 1.937 78 R N 1.279 121.736 120.500 -0.071 0.000 2.112 78 R HA 0.084 4.455 4.340 0.051 0.000 0.216 78 R C 1.209 177.507 176.300 -0.003 0.000 1.080 78 R CA 0.560 56.651 56.100 -0.015 0.000 0.996 78 R CB 0.202 30.504 30.300 0.003 0.000 0.902 78 R HN 0.247 nan 8.270 nan 0.000 0.449 79 R N 1.194 121.690 120.500 -0.007 0.000 2.388 79 R HA 0.317 4.687 4.340 0.051 0.000 0.314 79 R C -1.533 174.860 176.300 0.154 0.000 0.959 79 R CA -0.279 55.858 56.100 0.062 0.000 0.851 79 R CB 1.460 31.765 30.300 0.007 0.000 1.168 79 R HN -0.144 nan 8.270 nan 0.000 0.472 80 V N 5.265 125.275 119.914 0.159 0.000 2.715 80 V HA 0.506 4.657 4.120 0.051 0.000 0.310 80 V C -0.817 175.320 176.094 0.071 0.000 1.054 80 V CA -1.000 61.364 62.300 0.107 0.000 0.928 80 V CB 1.772 33.584 31.823 -0.019 0.000 1.007 80 V HN 0.603 nan 8.190 nan 0.000 0.437 81 L N 5.155 126.289 121.223 -0.149 0.000 2.346 81 L HA 0.723 5.094 4.340 0.051 0.000 0.276 81 L C -0.880 175.826 176.870 -0.272 0.000 1.006 81 L CA 0.030 54.617 54.840 -0.423 0.000 0.817 81 L CB 1.455 42.875 42.059 -1.064 0.000 1.272 81 L HN 0.571 nan 8.230 nan 0.000 0.421 82 I N 6.068 126.490 120.570 -0.247 0.000 2.447 82 I HA 0.409 4.609 4.170 0.051 0.000 0.287 82 I C -0.765 175.240 176.117 -0.186 0.000 1.023 82 I CA -0.429 60.761 61.300 -0.183 0.000 1.083 82 I CB 1.890 39.802 38.000 -0.147 0.000 1.245 82 I HN 0.496 nan 8.210 nan 0.000 0.434 83 I N 5.854 126.346 120.570 -0.130 0.000 2.321 83 I HA 0.570 4.771 4.170 0.051 0.000 0.291 83 I C 0.907 176.978 176.117 -0.076 0.000 0.998 83 I CA 0.126 61.362 61.300 -0.106 0.000 1.227 83 I CB 1.194 39.174 38.000 -0.033 0.000 1.368 83 I HN 0.915 nan 8.210 nan 0.000 0.466 84 G N 4.371 113.119 108.800 -0.087 0.000 2.503 84 G HA2 -0.055 3.936 3.960 0.051 0.000 0.235 84 G HA3 -0.055 3.936 3.960 0.051 0.000 0.235 84 G C 0.622 175.497 174.900 -0.042 0.000 1.179 84 G CA -0.001 45.066 45.100 -0.055 0.000 0.944 84 G HN 1.515 nan 8.290 nan 0.000 0.580 85 G N -0.465 108.338 108.800 0.005 0.000 2.249 85 G HA2 0.145 4.136 3.960 0.051 0.000 0.273 85 G HA3 0.145 4.136 3.960 0.051 0.000 0.273 85 G C 1.997 176.887 174.900 -0.017 0.000 1.036 85 G CA 1.282 46.390 45.100 0.014 0.000 0.824 85 G HN 2.394 nan 8.290 nan 0.000 0.504 86 G N 0.519 109.314 108.800 -0.009 0.000 2.479 86 G HA2 -0.071 3.920 3.960 0.051 0.000 0.220 86 G HA3 -0.071 3.920 3.960 0.051 0.000 0.220 86 G C 1.203 176.098 174.900 -0.008 0.000 1.115 86 G CA 1.533 46.623 45.100 -0.015 0.000 0.757 86 G HN 0.873 nan 8.290 nan 0.000 0.560 87 D N -1.595 118.808 120.400 0.006 0.000 2.355 87 D HA 0.260 4.931 4.640 0.051 0.000 0.218 87 D C 1.843 178.114 176.300 -0.048 0.000 1.004 87 D CA 0.775 54.777 54.000 0.003 0.000 0.880 87 D CB -0.278 40.551 40.800 0.049 0.000 0.911 87 D HN 0.359 nan 8.370 nan 0.000 0.528 88 G N -0.387 108.363 108.800 -0.083 0.000 2.184 88 G HA2 -0.320 3.671 3.960 0.051 0.000 0.264 88 G HA3 -0.320 3.671 3.960 0.051 0.000 0.264 88 G C 1.218 175.993 174.900 -0.209 0.000 0.975 88 G CA 0.338 45.366 45.100 -0.120 0.000 0.642 88 G HN 0.626 nan 8.290 nan 0.000 0.536 89 G N 0.558 109.125 108.800 -0.387 0.000 2.418 89 G HA2 0.212 4.202 3.960 0.051 0.000 0.217 89 G HA3 0.212 4.202 3.960 0.051 0.000 0.217 89 G C 1.992 176.539 174.900 -0.589 0.000 1.158 89 G CA 2.563 47.228 45.100 -0.724 0.000 0.771 89 G HN 1.552 nan 8.290 nan 0.000 0.545 90 A N 0.661 123.200 122.820 -0.469 0.000 1.877 90 A HA 0.058 4.409 4.320 0.051 0.000 0.216 90 A C 2.375 179.864 177.584 -0.159 0.000 1.186 90 A CA 1.377 53.293 52.037 -0.203 0.000 0.620 90 A CB -0.438 18.509 19.000 -0.087 0.000 0.822 90 A HN 0.405 nan 8.150 nan 0.000 0.443 91 I N -0.834 119.646 120.570 -0.149 0.000 2.361 91 I HA -0.234 3.967 4.170 0.051 0.000 0.251 91 I C 2.592 178.654 176.117 -0.092 0.000 1.133 91 I CA 1.556 62.782 61.300 -0.122 0.000 1.413 91 I CB -0.180 37.736 38.000 -0.141 0.000 1.073 91 I HN 0.415 nan 8.210 nan 0.000 0.424 92 R N 0.613 121.056 120.500 -0.095 0.000 2.081 92 R HA -0.196 4.175 4.340 0.051 0.000 0.235 92 R C 2.023 178.329 176.300 0.010 0.000 1.131 92 R CA 1.630 57.705 56.100 -0.041 0.000 0.960 92 R CB -0.165 30.106 30.300 -0.049 0.000 0.856 92 R HN 0.358 nan 8.270 nan 0.000 0.436 93 E N 0.264 120.459 120.200 -0.009 0.000 2.072 93 E HA -0.115 4.266 4.350 0.051 0.000 0.191 93 E C 2.134 178.832 176.600 0.162 0.000 0.985 93 E CA 1.010 57.451 56.400 0.069 0.000 0.801 93 E CB -0.290 29.332 29.700 -0.129 0.000 0.750 93 E HN 0.198 nan 8.360 nan 0.000 0.452 94 V N 1.618 121.561 119.914 0.049 0.000 2.295 94 V HA -0.221 3.930 4.120 0.051 0.000 0.246 94 V C 2.434 178.636 176.094 0.180 0.000 1.049 94 V CA 1.346 63.702 62.300 0.092 0.000 1.024 94 V CB -0.478 31.327 31.823 -0.031 0.000 0.648 94 V HN 0.222 nan 8.190 nan 0.000 0.447 95 L N -0.512 120.770 121.223 0.098 0.000 2.549 95 L HA -0.105 4.265 4.340 0.051 0.000 0.229 95 L C 2.254 179.189 176.870 0.107 0.000 1.158 95 L CA 1.006 55.903 54.840 0.095 0.000 0.842 95 L CB -0.505 41.589 42.059 0.058 0.000 0.952 95 L HN 0.327 nan 8.230 nan 0.000 0.452 96 K N -1.102 119.372 120.400 0.124 0.000 2.439 96 K HA -0.003 4.348 4.320 0.051 0.000 0.197 96 K C 0.204 176.740 176.600 -0.106 0.000 1.041 96 K CA 0.328 56.622 56.287 0.011 0.000 0.970 96 K CB 0.065 32.563 32.500 -0.003 0.000 0.773 96 K HN 0.359 nan 8.250 nan 0.000 0.479 97 H N 1.367 120.474 119.070 0.061 0.000 2.705 97 H HA 0.005 4.592 4.556 0.051 0.000 0.291 97 H C 0.840 176.187 175.328 0.033 0.000 1.085 97 H CA 0.017 56.092 56.048 0.045 0.000 1.357 97 H CB 1.199 30.995 29.762 0.056 0.000 1.419 97 H HN 0.324 nan 8.280 nan 0.000 0.462 98 E N 2.374 122.630 120.200 0.094 0.000 2.160 98 E HA -0.223 4.158 4.350 0.051 0.000 0.195 98 E C 0.561 177.206 176.600 0.074 0.000 0.991 98 E CA 1.371 57.811 56.400 0.065 0.000 0.810 98 E CB 0.072 29.793 29.700 0.034 0.000 0.742 98 E HN 0.517 nan 8.360 nan 0.000 0.466 99 E N 1.034 121.289 120.200 0.093 0.000 2.338 99 E HA -0.015 4.366 4.350 0.051 0.000 0.197 99 E C 0.175 176.809 176.600 0.057 0.000 1.007 99 E CA 0.466 56.908 56.400 0.070 0.000 0.849 99 E CB 0.089 29.833 29.700 0.073 0.000 0.774 99 E HN 0.068 nan 8.360 nan 0.000 0.506 100 V N 2.050 122.007 119.914 0.071 0.000 2.493 100 V HA -0.076 4.075 4.120 0.051 0.000 0.292 100 V C 1.081 177.206 176.094 0.053 0.000 1.016 100 V CA 0.797 63.128 62.300 0.053 0.000 1.097 100 V CB 0.874 32.736 31.823 0.065 0.000 0.947 100 V HN 0.197 nan 8.190 nan 0.000 0.479 101 E N 2.831 123.056 120.200 0.042 0.000 2.372 101 E HA 0.168 4.549 4.350 0.051 0.000 0.201 101 E C 0.559 177.191 176.600 0.053 0.000 0.938 101 E CA 0.134 56.561 56.400 0.044 0.000 0.944 101 E CB 0.899 30.618 29.700 0.031 0.000 0.937 101 E HN 0.808 nan 8.360 nan 0.000 0.495 102 E N 0.457 120.689 120.200 0.054 0.000 2.335 102 E HA 0.336 4.716 4.350 0.051 0.000 0.280 102 E C -1.843 174.801 176.600 0.073 0.000 0.918 102 E CA -0.496 55.944 56.400 0.067 0.000 0.765 102 E CB 2.197 31.939 29.700 0.071 0.000 1.218 102 E HN -0.170 nan 8.360 nan 0.000 0.425 103 V N 5.604 125.549 119.914 0.052 0.000 2.525 103 V HA 0.434 4.584 4.120 0.051 0.000 0.299 103 V C -0.277 175.821 176.094 0.005 0.000 1.034 103 V CA -0.586 61.728 62.300 0.022 0.000 0.863 103 V CB 1.518 33.319 31.823 -0.038 0.000 0.999 103 V HN 0.655 nan 8.190 nan 0.000 0.423 104 I N 5.157 125.738 120.570 0.019 0.000 2.359 104 I HA 0.508 4.709 4.170 0.051 0.000 0.294 104 I C -0.146 175.866 176.117 -0.175 0.000 0.987 104 I CA -0.285 60.989 61.300 -0.042 0.000 1.225 104 I CB 1.650 39.679 38.000 0.048 0.000 1.366 104 I HN 0.528 nan 8.210 nan 0.000 0.466 105 M N 7.065 126.553 119.600 -0.186 0.000 2.181 105 M HA 0.468 4.979 4.480 0.051 0.000 0.323 105 M C -1.600 174.550 176.300 -0.250 0.000 1.004 105 M CA -0.665 54.512 55.300 -0.205 0.000 0.941 105 M CB 1.549 34.061 32.600 -0.147 0.000 1.579 105 M HN 0.273 nan 8.290 nan 0.000 0.427 106 V N 3.970 123.701 119.914 -0.307 0.000 2.313 106 V HA 0.432 4.582 4.120 0.051 0.000 0.278 106 V C -0.598 175.384 176.094 -0.186 0.000 1.017 106 V CA -0.562 61.553 62.300 -0.308 0.000 0.823 106 V CB 1.217 32.747 31.823 -0.488 0.000 1.010 106 V HN 0.793 nan 8.190 nan 0.000 0.443 107 E N 3.330 123.447 120.200 -0.138 0.000 2.199 107 E HA 0.480 4.861 4.350 0.051 0.000 0.269 107 E C 0.217 176.747 176.600 -0.116 0.000 0.899 107 E CA -0.565 55.767 56.400 -0.112 0.000 0.772 107 E CB 2.013 31.663 29.700 -0.082 0.000 1.155 107 E HN 0.472 nan 8.360 nan 0.000 0.408 108 I N 2.182 122.650 120.570 -0.169 0.000 2.480 108 I HA 0.093 4.294 4.170 0.051 0.000 0.251 108 I C 0.118 176.051 176.117 -0.306 0.000 1.124 108 I CA 0.724 61.856 61.300 -0.279 0.000 1.444 108 I CB 0.448 38.185 38.000 -0.438 0.000 1.098 108 I HN 0.463 nan 8.210 nan 0.000 0.428 109 D N 0.772 121.048 120.400 -0.206 0.000 2.443 109 D HA 0.065 4.736 4.640 0.051 0.000 0.221 109 D C 0.889 177.223 176.300 0.056 0.000 1.097 109 D CA -0.093 53.910 54.000 0.006 0.000 0.865 109 D CB 1.271 42.101 40.800 0.049 0.000 1.034 109 D HN 0.117 nan 8.370 nan 0.000 0.511 110 K N 2.964 123.420 120.400 0.094 0.000 2.147 110 K HA -0.131 4.219 4.320 0.051 0.000 0.205 110 K C 1.525 178.161 176.600 0.060 0.000 1.049 110 K CA 0.796 57.120 56.287 0.062 0.000 0.936 110 K CB 0.337 32.876 32.500 0.066 0.000 0.722 110 K HN 0.077 nan 8.250 nan 0.000 0.446 111 K N 0.557 121.006 120.400 0.081 0.000 2.152 111 K HA -0.094 4.257 4.320 0.051 0.000 0.206 111 K C 1.946 178.579 176.600 0.055 0.000 1.048 111 K CA 0.898 57.224 56.287 0.065 0.000 0.933 111 K CB -0.294 32.246 32.500 0.067 0.000 0.721 111 K HN 0.061 nan 8.250 nan 0.000 0.447 112 V N 1.463 121.408 119.914 0.051 0.000 2.407 112 V HA -0.217 3.934 4.120 0.051 0.000 0.248 112 V C 2.279 178.393 176.094 0.033 0.000 1.055 112 V CA 1.406 63.728 62.300 0.036 0.000 1.049 112 V CB -0.335 31.502 31.823 0.024 0.000 0.662 112 V HN 0.203 nan 8.190 nan 0.000 0.455 113 I N -0.130 120.456 120.570 0.027 0.000 2.202 113 I HA -0.203 3.998 4.170 0.051 0.000 0.242 113 I C 2.533 178.670 176.117 0.033 0.000 1.091 113 I CA 1.554 62.865 61.300 0.019 0.000 1.368 113 I CB -0.447 37.558 38.000 0.007 0.000 1.058 113 I HN 0.370 nan 8.210 nan 0.000 0.410 114 E N 1.091 121.318 120.200 0.044 0.000 2.077 114 E HA -0.183 4.198 4.350 0.051 0.000 0.193 114 E C 2.295 178.952 176.600 0.095 0.000 0.989 114 E CA 1.248 57.682 56.400 0.056 0.000 0.800 114 E CB -0.072 29.663 29.700 0.057 0.000 0.746 114 E HN 0.490 nan 8.360 nan 0.000 0.452 115 I N 0.939 121.577 120.570 0.113 0.000 2.315 115 I HA -0.228 3.973 4.170 0.051 0.000 0.248 115 I C 2.343 178.573 176.117 0.189 0.000 1.117 115 I CA 0.720 62.137 61.300 0.194 0.000 1.404 115 I CB -0.146 37.905 38.000 0.086 0.000 1.071 115 I HN 0.005 nan 8.210 nan 0.000 0.419 116 S N 0.854 116.612 115.700 0.096 0.000 2.368 116 S HA -0.140 4.361 4.470 0.051 0.000 0.225 116 S C 2.290 176.921 174.600 0.052 0.000 1.030 116 S CA 1.317 59.559 58.200 0.069 0.000 0.999 116 S CB -0.338 62.883 63.200 0.036 0.000 0.844 116 S HN 0.533 nan 8.310 nan 0.000 0.459 117 A N 1.473 124.314 122.820 0.035 0.000 1.908 117 A HA -0.151 4.200 4.320 0.051 0.000 0.218 117 A C 2.046 179.615 177.584 -0.025 0.000 1.181 117 A CA 1.893 53.934 52.037 0.006 0.000 0.627 117 A CB -0.420 18.582 19.000 0.003 0.000 0.818 117 A HN 0.471 nan 8.150 nan 0.000 0.445 118 K N -2.457 117.922 120.400 -0.035 0.000 2.137 118 K HA -0.014 4.337 4.320 0.051 0.000 0.202 118 K C 1.312 177.696 176.600 -0.360 0.000 1.052 118 K CA 1.107 57.266 56.287 -0.213 0.000 0.961 118 K CB -0.072 32.250 32.500 -0.297 0.000 0.741 118 K HN 0.549 nan 8.250 nan 0.000 0.452 119 Y N -0.666 119.626 120.300 -0.013 0.000 2.462 119 Y HA 0.162 4.743 4.550 0.051 0.000 0.253 119 Y C 1.617 177.507 175.900 -0.017 0.000 1.095 119 Y CA -0.359 57.731 58.100 -0.018 0.000 1.283 119 Y CB 0.596 39.040 38.460 -0.027 0.000 1.138 119 Y HN -0.014 nan 8.280 nan 0.000 0.522 120 I N -1.207 119.433 120.570 0.116 0.000 2.900 120 I HA 0.226 4.427 4.170 0.051 0.000 0.251 120 I C 1.677 177.814 176.117 0.034 0.000 1.102 120 I CA 1.334 62.673 61.300 0.065 0.000 1.457 120 I CB -1.160 36.872 38.000 0.053 0.000 1.285 120 I HN 0.181 nan 8.210 nan 0.000 0.459 121 G N 2.880 111.692 108.800 0.021 0.000 2.323 121 G HA2 -0.249 3.742 3.960 0.051 0.000 0.292 121 G HA3 -0.249 3.742 3.960 0.051 0.000 0.292 121 G C 0.918 175.823 174.900 0.009 0.000 1.040 121 G CA 0.734 45.837 45.100 0.005 0.000 0.942 121 G HN 0.631 nan 8.290 nan 0.000 0.506 122 I N -2.539 118.037 120.570 0.012 0.000 3.578 122 I HA 0.140 4.340 4.170 0.051 0.000 0.295 122 I C 1.643 177.757 176.117 -0.005 0.000 1.280 122 I CA 0.859 62.167 61.300 0.013 0.000 1.347 122 I CB -0.013 38.003 38.000 0.026 0.000 1.051 122 I HN 0.202 nan 8.210 nan 0.000 0.460 123 D N 1.637 122.028 120.400 -0.015 0.000 2.349 123 D HA -0.001 4.669 4.640 0.051 0.000 0.224 123 D C 1.494 177.791 176.300 -0.005 0.000 1.029 123 D CA 0.581 54.565 54.000 -0.026 0.000 0.879 123 D CB -0.030 40.750 40.800 -0.033 0.000 0.906 123 D HN 0.474 nan 8.370 nan 0.000 0.528 124 G N 0.842 109.645 108.800 0.005 0.000 2.305 124 G HA2 -0.185 3.806 3.960 0.051 0.000 0.287 124 G HA3 -0.185 3.806 3.960 0.051 0.000 0.287 124 G C 1.161 176.074 174.900 0.022 0.000 1.036 124 G CA 0.478 45.587 45.100 0.015 0.000 0.887 124 G HN 1.163 nan 8.290 nan 0.000 0.505 125 G N -1.464 107.346 108.800 0.016 0.000 2.184 125 G HA2 -0.354 3.637 3.960 0.051 0.000 0.264 125 G HA3 -0.354 3.637 3.960 0.051 0.000 0.264 125 G C 1.305 176.236 174.900 0.051 0.000 0.975 125 G CA 0.906 46.020 45.100 0.024 0.000 0.642 125 G HN 1.110 nan 8.290 nan 0.000 0.536 126 I N 0.163 120.764 120.570 0.052 0.000 2.252 126 I HA -0.090 4.111 4.170 0.051 0.000 0.245 126 I C 2.845 178.983 176.117 0.035 0.000 1.102 126 I CA 1.312 62.657 61.300 0.075 0.000 1.385 126 I CB -0.314 37.677 38.000 -0.015 0.000 1.064 126 I HN 0.259 nan 8.210 nan 0.000 0.414 127 L N 0.151 121.375 121.223 0.001 0.000 2.083 127 L HA -0.201 4.170 4.340 0.051 0.000 0.209 127 L C 2.667 179.545 176.870 0.013 0.000 1.083 127 L CA 1.130 55.967 54.840 -0.006 0.000 0.752 127 L CB -0.642 41.410 42.059 -0.011 0.000 0.899 127 L HN 0.257 nan 8.230 nan 0.000 0.433 128 E N 0.555 120.767 120.200 0.020 0.000 2.031 128 E HA -0.187 4.194 4.350 0.051 0.000 0.193 128 E C 2.169 178.790 176.600 0.034 0.000 0.994 128 E CA 1.100 57.512 56.400 0.019 0.000 0.800 128 E CB -0.096 29.612 29.700 0.012 0.000 0.752 128 E HN 0.430 nan 8.360 nan 0.000 0.447 129 K N 0.290 120.726 120.400 0.060 0.000 2.001 129 K HA -0.119 4.232 4.320 0.051 0.000 0.214 129 K C 2.340 178.989 176.600 0.082 0.000 1.050 129 K CA 1.318 57.654 56.287 0.082 0.000 0.934 129 K CB -0.484 32.109 32.500 0.154 0.000 0.718 129 K HN 0.199 nan 8.250 nan 0.000 0.443 130 M N 0.872 120.520 119.600 0.080 0.000 2.149 130 M HA -0.140 4.371 4.480 0.051 0.000 0.261 130 M C 2.242 178.558 176.300 0.028 0.000 1.064 130 M CA 1.328 56.655 55.300 0.046 0.000 1.102 130 M CB -0.334 32.262 32.600 -0.007 0.000 1.369 130 M HN 0.087 nan 8.290 nan 0.000 0.408 131 L N -0.945 120.292 121.223 0.022 0.000 2.353 131 L HA -0.147 4.224 4.340 0.051 0.000 0.220 131 L C 1.676 178.559 176.870 0.022 0.000 1.133 131 L CA 0.726 55.577 54.840 0.018 0.000 0.798 131 L CB -0.242 41.827 42.059 0.016 0.000 0.922 131 L HN 0.199 nan 8.230 nan 0.000 0.445 132 S N -1.724 113.992 115.700 0.027 0.000 2.554 132 S HA 0.040 4.541 4.470 0.051 0.000 0.226 132 S C 0.068 174.685 174.600 0.029 0.000 0.980 132 S CA -0.325 57.889 58.200 0.024 0.000 0.939 132 S CB 0.167 63.380 63.200 0.021 0.000 0.832 132 S HN 0.319 nan 8.310 nan 0.000 0.486 133 D N 1.992 122.414 120.400 0.037 0.000 2.772 133 D HA -0.144 4.527 4.640 0.051 0.000 0.233 133 D C 0.515 176.842 176.300 0.045 0.000 1.143 133 D CA 1.058 55.084 54.000 0.042 0.000 0.700 133 D CB -0.890 39.931 40.800 0.034 0.000 1.076 133 D HN 0.686 nan 8.370 nan 0.000 0.430 134 K N -0.766 119.665 120.400 0.053 0.000 2.469 134 K HA 0.055 4.406 4.320 0.051 0.000 0.204 134 K C 0.410 177.031 176.600 0.035 0.000 1.047 134 K CA -0.572 55.736 56.287 0.035 0.000 1.072 134 K CB 0.745 33.254 32.500 0.015 0.000 0.863 134 K HN 0.152 nan 8.250 nan 0.000 0.530 135 H N 1.977 121.050 119.070 0.005 0.000 2.582 135 H HA 0.130 4.717 4.556 0.052 0.000 0.345 135 H C 0.347 175.680 175.328 0.008 0.000 1.104 135 H CA 0.238 56.289 56.048 0.005 0.000 1.390 135 H CB 1.462 31.226 29.762 0.003 0.000 1.461 135 H HN 0.146 nan 8.280 nan 0.000 0.551 136 E N 3.857 123.924 120.200 -0.222 0.000 2.028 136 E HA -0.130 4.251 4.350 0.051 0.000 0.191 136 E C 1.330 178.024 176.600 0.157 0.000 0.988 136 E CA 1.336 57.719 56.400 -0.028 0.000 0.799 136 E CB 0.253 29.887 29.700 -0.111 0.000 0.755 136 E HN 0.626 nan 8.360 nan 0.000 0.447 137 K N -0.120 120.509 120.400 0.382 0.000 2.313 137 K HA 0.169 4.520 4.320 0.051 0.000 0.197 137 K C 1.152 177.841 176.600 0.149 0.000 1.061 137 K CA 0.410 56.842 56.287 0.240 0.000 0.980 137 K CB 0.579 33.198 32.500 0.199 0.000 0.888 137 K HN -0.041 nan 8.250 nan 0.000 0.502 138 G N 1.767 110.615 108.800 0.081 0.000 2.395 138 G HA2 0.311 4.302 3.960 0.051 0.000 0.283 138 G HA3 0.311 4.302 3.960 0.051 0.000 0.283 138 G C -1.085 173.807 174.900 -0.014 0.000 1.178 138 G CA -0.175 44.847 45.100 -0.130 0.000 0.837 138 G HN -0.112 nan 8.290 nan 0.000 0.518 139 K N 1.357 121.745 120.400 -0.020 0.000 2.507 139 K HA 0.499 4.850 4.320 0.051 0.000 0.252 139 K C -1.314 175.268 176.600 -0.030 0.000 0.943 139 K CA -0.814 55.477 56.287 0.008 0.000 0.808 139 K CB 1.530 34.056 32.500 0.044 0.000 1.142 139 K HN 0.339 nan 8.250 nan 0.000 0.426 140 L N 5.743 126.951 121.223 -0.024 0.000 2.292 140 L HA 0.618 4.989 4.340 0.051 0.000 0.284 140 L C -1.195 175.654 176.870 -0.035 0.000 1.065 140 L CA -0.115 54.698 54.840 -0.045 0.000 0.806 140 L CB 0.621 42.661 42.059 -0.031 0.000 1.175 140 L HN 0.747 nan 8.230 nan 0.000 0.431 141 I N 6.126 126.652 120.570 -0.073 0.000 2.478 141 I HA 0.310 4.511 4.170 0.051 0.000 0.287 141 I C -0.866 175.216 176.117 -0.058 0.000 1.042 141 I CA -0.635 60.634 61.300 -0.053 0.000 1.067 141 I CB 1.868 39.814 38.000 -0.089 0.000 1.233 141 I HN 0.395 nan 8.210 nan 0.000 0.431 142 I N 5.638 126.201 120.570 -0.012 0.000 2.301 142 I HA 0.619 4.819 4.170 0.051 0.000 0.292 142 I C 0.718 176.841 176.117 0.010 0.000 1.046 142 I CA 0.236 61.532 61.300 -0.006 0.000 1.282 142 I CB 0.075 38.090 38.000 0.024 0.000 1.409 142 I HN 0.798 nan 8.210 nan 0.000 0.484 143 G N 5.293 114.083 108.800 -0.018 0.000 2.321 143 G HA2 0.155 4.146 3.960 0.051 0.000 0.296 143 G HA3 0.155 4.146 3.960 0.051 0.000 0.296 143 G C -1.830 173.054 174.900 -0.027 0.000 1.287 143 G CA -0.737 44.369 45.100 0.009 0.000 0.846 143 G HN 0.414 nan 8.290 nan 0.000 0.508 144 D N -0.580 119.827 120.400 0.012 0.000 2.249 144 D HA 0.504 5.175 4.640 0.051 0.000 0.246 144 D C 1.548 177.882 176.300 0.056 0.000 1.114 144 D CA 0.692 54.690 54.000 -0.005 0.000 0.854 144 D CB 1.240 42.044 40.800 0.006 0.000 1.132 144 D HN 0.588 nan 8.370 nan 0.000 0.461 145 G N 2.371 111.179 108.800 0.012 0.000 2.450 145 G HA2 -0.211 3.780 3.960 0.051 0.000 0.220 145 G HA3 -0.211 3.780 3.960 0.051 0.000 0.220 145 G C 1.458 176.495 174.900 0.229 0.000 1.130 145 G CA 0.734 45.888 45.100 0.089 0.000 0.760 145 G HN 0.481 nan 8.290 nan 0.000 0.557 146 V N 0.958 120.944 119.914 0.120 0.000 2.295 146 V HA -0.135 4.015 4.120 0.051 0.000 0.246 146 V C 2.806 179.029 176.094 0.214 0.000 1.049 146 V CA 1.930 64.348 62.300 0.197 0.000 1.024 146 V CB -0.270 31.570 31.823 0.029 0.000 0.648 146 V HN 0.227 nan 8.190 nan 0.000 0.447 147 K N -0.560 119.932 120.400 0.154 0.000 2.155 147 K HA -0.077 4.274 4.320 0.051 0.000 0.203 147 K C 1.998 178.687 176.600 0.149 0.000 1.052 147 K CA 1.219 57.582 56.287 0.127 0.000 0.948 147 K CB -0.699 31.860 32.500 0.100 0.000 0.728 147 K HN 0.491 nan 8.250 nan 0.000 0.448 148 F N 2.821 122.813 119.950 0.071 0.000 2.075 148 F HA -0.214 4.343 4.527 0.050 0.000 0.297 148 F C 1.870 177.728 175.800 0.097 0.000 1.113 148 F CA 1.419 59.463 58.000 0.075 0.000 1.218 148 F CB -0.305 38.729 39.000 0.057 0.000 0.984 148 F HN -0.032 nan 8.300 nan 0.000 0.472 149 I N -0.769 119.953 120.570 0.253 0.000 2.916 149 I HA -0.121 4.080 4.170 0.051 0.000 0.267 149 I C 1.683 177.811 176.117 0.018 0.000 1.263 149 I CA 1.221 62.601 61.300 0.132 0.000 1.471 149 I CB -1.386 36.719 38.000 0.175 0.000 1.089 149 I HN 0.221 nan 8.210 nan 0.000 0.468 150 E N 1.162 121.375 120.200 0.022 0.000 2.274 150 E HA -0.102 4.279 4.350 0.051 0.000 0.194 150 E C 1.174 177.746 176.600 -0.048 0.000 0.996 150 E CA 1.092 57.491 56.400 -0.002 0.000 0.840 150 E CB -0.005 29.709 29.700 0.023 0.000 0.772 150 E HN 0.704 nan 8.360 nan 0.000 0.491 151 E N -0.203 119.930 120.200 -0.112 0.000 2.676 151 E HA 0.166 4.546 4.350 0.051 0.000 0.222 151 E C -0.302 176.180 176.600 -0.197 0.000 0.968 151 E CA -0.153 56.167 56.400 -0.133 0.000 1.090 151 E CB 0.668 30.297 29.700 -0.119 0.000 1.066 151 E HN 0.050 nan 8.360 nan 0.000 0.496 152 N N 0.558 119.115 118.700 -0.238 0.000 2.238 152 N HA 0.423 5.194 4.740 0.051 0.000 0.302 152 N C -0.899 174.635 175.510 0.040 0.000 1.072 152 N CA -0.162 52.775 53.050 -0.189 0.000 0.792 152 N CB 2.312 40.498 38.487 -0.501 0.000 1.425 152 N HN -0.140 nan 8.380 nan 0.000 0.478 153 S N -1.263 114.418 115.700 -0.032 0.000 2.776 153 S HA 0.751 5.252 4.470 0.051 0.000 0.292 153 S C 0.068 174.427 174.600 -0.402 0.000 1.187 153 S CA -0.058 58.106 58.200 -0.059 0.000 0.834 153 S CB 1.819 64.978 63.200 -0.067 0.000 1.199 153 S HN 0.820 nan 8.310 nan 0.000 0.514 154 G N 0.610 109.231 108.800 -0.298 0.000 2.248 154 G HA2 -0.171 3.820 3.960 0.051 0.000 0.252 154 G HA3 -0.171 3.820 3.960 0.051 0.000 0.252 154 G C -0.687 173.886 174.900 -0.545 0.000 1.085 154 G CA -0.348 44.525 45.100 -0.379 0.000 0.845 154 G HN 0.324 nan 8.290 nan 0.000 0.494 155 F N 0.258 120.221 119.950 0.022 0.000 2.458 155 F HA 0.463 5.020 4.527 0.051 0.000 0.336 155 F C 1.088 176.889 175.800 0.002 0.000 1.114 155 F CA -1.265 56.747 58.000 0.020 0.000 0.987 155 F CB 1.467 40.499 39.000 0.054 0.000 1.130 155 F HN -0.007 nan 8.300 nan 0.000 0.458 156 D N 1.422 121.879 120.400 0.095 0.000 2.194 156 D HA 0.016 4.687 4.640 0.051 0.000 0.204 156 D C 0.121 176.377 176.300 -0.074 0.000 0.964 156 D CA 1.375 55.335 54.000 -0.065 0.000 0.846 156 D CB 0.556 41.097 40.800 -0.430 0.000 0.962 156 D HN 0.095 nan 8.370 nan 0.000 0.490 157 V N 1.362 121.265 119.914 -0.018 0.000 2.733 157 V HA 0.354 4.504 4.120 0.051 0.000 0.306 157 V C -0.454 175.644 176.094 0.008 0.000 1.084 157 V CA -0.695 61.598 62.300 -0.012 0.000 0.905 157 V CB 2.905 34.662 31.823 -0.109 0.000 1.010 157 V HN -0.106 nan 8.190 nan 0.000 0.424 158 I N 5.430 126.000 120.570 0.000 0.000 2.436 158 I HA 0.549 4.750 4.170 0.051 0.000 0.289 158 I C -0.898 175.094 176.117 -0.208 0.000 1.010 158 I CA -0.425 60.835 61.300 -0.066 0.000 1.098 158 I CB 1.926 39.994 38.000 0.114 0.000 1.266 158 I HN 0.429 nan 8.210 nan 0.000 0.434 159 I N 6.702 127.146 120.570 -0.210 0.000 2.406 159 I HA 0.368 4.569 4.170 0.051 0.000 0.290 159 I C -0.609 175.396 176.117 -0.188 0.000 0.999 159 I CA -0.851 60.311 61.300 -0.230 0.000 1.124 159 I CB 2.168 40.068 38.000 -0.168 0.000 1.289 159 I HN 0.161 nan 8.210 nan 0.000 0.441 160 V N 4.782 124.571 119.914 -0.207 0.000 2.328 160 V HA 0.289 4.439 4.120 0.051 0.000 0.278 160 V C -0.599 175.496 176.094 0.002 0.000 1.021 160 V CA -0.226 62.022 62.300 -0.087 0.000 0.838 160 V CB 1.457 33.239 31.823 -0.069 0.000 0.999 160 V HN 0.728 nan 8.190 nan 0.000 0.447 161 D N 3.364 123.784 120.400 0.033 0.000 2.656 161 D HA 0.342 5.013 4.640 0.051 0.000 0.303 161 D C -0.309 176.048 176.300 0.095 0.000 1.199 161 D CA 0.130 54.203 54.000 0.123 0.000 0.797 161 D CB 1.188 42.073 40.800 0.141 0.000 1.170 161 D HN 0.462 nan 8.370 nan 0.000 0.509 172 L N 1.125 122.176 121.223 -0.287 0.000 2.627 172 L HA 0.276 4.646 4.340 0.051 0.000 0.233 172 L C 0.050 176.505 176.870 -0.691 0.000 1.144 172 L CA 0.647 55.016 54.840 -0.785 0.000 0.892 172 L CB -0.086 41.668 42.059 -0.509 0.000 1.039 172 L HN 0.294 nan 8.230 nan 0.000 0.442 173 F N -1.285 118.500 119.950 -0.276 0.000 2.810 173 F HA 0.173 4.729 4.527 0.048 0.000 0.353 173 F C 0.946 176.681 175.800 -0.108 0.000 1.227 173 F CA -0.739 57.183 58.000 -0.129 0.000 1.210 173 F CB 0.336 39.381 39.000 0.076 0.000 1.039 173 F HN -0.106 nan 8.300 nan 0.000 0.509 174 S N -1.546 114.077 115.700 -0.128 0.000 2.608 174 S HA 0.305 4.806 4.470 0.051 0.000 0.291 174 S C 1.085 175.697 174.600 0.020 0.000 1.146 174 S CA -0.602 57.605 58.200 0.012 0.000 1.043 174 S CB 2.058 65.270 63.200 0.020 0.000 1.037 174 S HN 0.386 nan 8.310 nan 0.000 0.520 175 E N 0.876 121.160 120.200 0.140 0.000 2.118 175 E HA -0.234 4.147 4.350 0.051 0.000 0.195 175 E C 1.782 178.424 176.600 0.070 0.000 0.992 175 E CA 1.395 57.896 56.400 0.168 0.000 0.804 175 E CB -0.116 29.642 29.700 0.097 0.000 0.741 175 E HN 0.885 nan 8.360 nan 0.000 0.458 176 E N -0.161 120.064 120.200 0.041 0.000 2.058 176 E HA -0.231 4.149 4.350 0.051 0.000 0.194 176 E C 1.966 178.572 176.600 0.009 0.000 0.997 176 E CA 1.255 57.666 56.400 0.019 0.000 0.801 176 E CB -0.306 29.414 29.700 0.034 0.000 0.746 176 E HN 0.315 nan 8.360 nan 0.000 0.450 177 F N 0.698 120.568 119.950 -0.134 0.000 2.095 177 F HA -0.246 4.311 4.527 0.050 0.000 0.298 177 F C 1.890 177.585 175.800 -0.174 0.000 1.104 177 F CA 1.593 59.483 58.000 -0.184 0.000 1.232 177 F CB -0.622 38.194 39.000 -0.307 0.000 0.987 177 F HN 0.078 nan 8.300 nan 0.000 0.475 178 Y N 0.910 121.088 120.300 -0.204 0.000 2.224 178 Y HA -0.169 4.416 4.550 0.058 0.000 0.289 178 Y C 2.388 178.011 175.900 -0.461 0.000 1.146 178 Y CA 1.486 59.361 58.100 -0.375 0.000 1.182 178 Y CB -0.984 37.385 38.460 -0.150 0.000 0.983 178 Y HN 0.088 nan 8.280 nan 0.000 0.524 179 K N -0.202 120.095 120.400 -0.172 0.000 2.026 179 K HA -0.159 4.192 4.320 0.051 0.000 0.208 179 K C 1.739 178.241 176.600 -0.164 0.000 1.048 179 K CA 1.420 57.587 56.287 -0.199 0.000 0.929 179 K CB -0.197 32.226 32.500 -0.127 0.000 0.713 179 K HN 0.264 nan 8.250 nan 0.000 0.439 180 N N 0.933 119.523 118.700 -0.182 0.000 2.188 180 N HA -0.106 4.665 4.740 0.051 0.000 0.184 180 N C 1.706 177.103 175.510 -0.188 0.000 1.018 180 N CA 1.221 54.180 53.050 -0.153 0.000 0.858 180 N CB -0.267 38.145 38.487 -0.124 0.000 0.989 180 N HN 0.181 nan 8.380 nan 0.000 0.426 181 A N 0.278 122.878 122.820 -0.368 0.000 1.902 181 A HA -0.182 4.169 4.320 0.051 0.000 0.217 181 A C 2.149 179.706 177.584 -0.045 0.000 1.181 181 A CA 1.054 52.929 52.037 -0.270 0.000 0.623 181 A CB -0.968 17.713 19.000 -0.532 0.000 0.818 181 A HN 0.409 nan 8.150 nan 0.000 0.443 182 Y N 0.531 120.647 120.300 -0.306 0.000 2.181 182 Y HA -0.175 4.405 4.550 0.051 0.000 0.288 182 Y C 2.473 178.300 175.900 -0.120 0.000 1.146 182 Y CA 1.972 59.896 58.100 -0.294 0.000 1.164 182 Y CB -0.168 37.872 38.460 -0.700 0.000 0.982 182 Y HN 0.231 nan 8.280 nan 0.000 0.515 183 R N -0.204 120.287 120.500 -0.016 0.000 2.148 183 R HA -0.075 4.296 4.340 0.051 0.000 0.227 183 R C 2.277 178.547 176.300 -0.049 0.000 1.103 183 R CA 0.899 56.974 56.100 -0.042 0.000 0.983 183 R CB -0.429 29.868 30.300 -0.006 0.000 0.874 183 R HN 0.413 nan 8.270 nan 0.000 0.451 184 A N 0.969 123.793 122.820 0.006 0.000 2.119 184 A HA 0.080 4.431 4.320 0.051 0.000 0.216 184 A C 1.016 178.694 177.584 0.157 0.000 1.152 184 A CA 0.265 52.372 52.037 0.118 0.000 0.708 184 A CB -0.030 19.102 19.000 0.220 0.000 0.805 184 A HN 0.082 nan 8.150 nan 0.000 0.460 185 L N 1.065 122.323 121.223 0.059 0.000 2.395 185 L HA 0.180 4.551 4.340 0.051 0.000 0.269 185 L C 0.107 176.970 176.870 -0.013 0.000 1.133 185 L CA -0.807 54.075 54.840 0.070 0.000 0.812 185 L CB 0.421 42.509 42.059 0.049 0.000 1.125 185 L HN 0.249 nan 8.230 nan 0.000 0.452 186 N N 0.848 119.572 118.700 0.040 0.000 2.327 186 N HA 0.100 4.871 4.740 0.051 0.000 0.257 186 N C -0.763 174.752 175.510 0.008 0.000 1.281 186 N CA -0.263 52.794 53.050 0.013 0.000 0.942 186 N CB 0.565 39.082 38.487 0.050 0.000 1.199 186 N HN 0.462 nan 8.380 nan 0.000 0.532 187 D N 0.662 121.062 120.400 0.001 0.000 2.462 187 D HA 0.334 5.004 4.640 0.051 0.000 0.245 187 D C -2.302 174.004 176.300 0.011 0.000 1.122 187 D CA -1.360 52.637 54.000 -0.006 0.000 0.864 187 D CB 0.825 41.611 40.800 -0.025 0.000 1.098 187 D HN 0.284 nan 8.370 nan 0.000 0.541 188 P HA 0.602 nan 4.420 nan 0.000 0.279 188 P C -0.282 177.081 177.300 0.105 0.000 1.252 188 P CA -0.490 62.604 63.100 -0.010 0.000 0.811 188 P CB 1.764 33.393 31.700 -0.118 0.000 1.035 189 G N 0.240 109.121 108.800 0.135 0.000 2.704 189 G HA2 0.645 4.636 3.960 0.051 0.000 0.293 189 G HA3 0.645 4.636 3.960 0.051 0.000 0.293 189 G C -1.679 173.367 174.900 0.244 0.000 1.421 189 G CA -0.721 44.536 45.100 0.262 0.000 0.870 189 G HN 0.466 nan 8.290 nan 0.000 0.492 190 I N 0.516 121.242 120.570 0.260 0.000 2.533 190 I HA 0.340 4.541 4.170 0.051 0.000 0.290 190 I C -1.557 174.643 176.117 0.139 0.000 1.056 190 I CA -0.901 60.501 61.300 0.171 0.000 1.057 190 I CB 2.602 40.690 38.000 0.145 0.000 1.240 190 I HN 0.581 nan 8.210 nan 0.000 0.423 191 Y N 6.922 127.183 120.300 -0.064 0.000 2.352 191 Y HA 0.735 5.314 4.550 0.048 0.000 0.339 191 Y C -1.370 174.437 175.900 -0.156 0.000 0.992 191 Y CA -0.722 57.325 58.100 -0.087 0.000 1.100 191 Y CB 1.637 40.031 38.460 -0.110 0.000 1.192 191 Y HN 0.321 nan 8.280 nan 0.000 0.458 192 V N 6.201 125.768 119.914 -0.578 0.000 2.760 192 V HA 0.724 4.875 4.120 0.051 0.000 0.309 192 V C -1.314 174.514 176.094 -0.444 0.000 1.077 192 V CA -0.071 62.011 62.300 -0.363 0.000 0.910 192 V CB 2.192 33.924 31.823 -0.153 0.000 1.008 192 V HN 0.940 nan 8.190 nan 0.000 0.424 193 T N 4.238 118.695 114.554 -0.162 0.000 2.903 193 T HA 0.595 4.976 4.350 0.051 0.000 0.299 193 T C -0.949 173.853 174.700 0.169 0.000 1.093 193 T CA -0.519 61.563 62.100 -0.029 0.000 1.002 193 T CB 1.800 70.666 68.868 -0.003 0.000 1.127 193 T HN 1.081 nan 8.240 nan 0.000 0.488 194 Q N 2.266 122.194 119.800 0.213 0.000 2.373 194 Q HA 0.666 5.037 4.340 0.051 0.000 0.255 194 Q C -0.040 176.058 176.000 0.164 0.000 0.980 194 Q CA -0.184 55.682 55.803 0.106 0.000 0.882 194 Q CB 0.891 29.834 28.738 0.341 0.000 1.249 194 Q HN 0.633 nan 8.270 nan 0.000 0.438 195 A N 1.678 124.444 122.820 -0.090 0.000 2.610 195 A HA 0.676 5.027 4.320 0.051 0.000 0.290 195 A C 0.613 178.012 177.584 -0.309 0.000 1.001 195 A CA 0.007 52.076 52.037 0.053 0.000 1.004 195 A CB -0.634 18.559 19.000 0.321 0.000 1.220 195 A HN 1.524 nan 8.150 nan 0.000 0.507 196 G N -0.131 108.234 108.800 -0.724 0.000 2.828 196 G HA2 0.086 4.077 3.960 0.051 0.000 0.463 196 G HA3 0.086 4.077 3.960 0.051 0.000 0.463 196 G C 0.186 173.975 174.900 -1.851 0.000 1.394 196 G CA -0.132 44.223 45.100 -1.242 0.000 0.862 196 G HN 1.611 nan 8.290 nan 0.000 0.540 197 S N -0.679 114.197 115.700 -1.374 0.000 2.515 197 S HA 0.289 4.789 4.470 0.051 0.000 0.285 197 S C 1.886 176.186 174.600 -0.499 0.000 1.265 197 S CA 0.326 58.073 58.200 -0.755 0.000 1.079 197 S CB 0.992 64.102 63.200 -0.150 0.000 0.877 197 S HN 1.610 nan 8.310 nan 0.000 0.493 198 V N 6.191 125.769 119.914 -0.560 0.000 2.252 198 V HA -0.198 3.953 4.120 0.051 0.000 0.249 198 V C 1.681 177.526 176.094 -0.415 0.000 1.056 198 V CA 2.087 64.017 62.300 -0.617 0.000 1.022 198 V CB -1.045 30.325 31.823 -0.754 0.000 0.641 198 V HN 0.971 nan 8.190 nan 0.000 0.445 199 Y N -0.874 119.269 120.300 -0.260 0.000 2.420 199 Y HA 0.129 4.710 4.550 0.052 0.000 0.292 199 Y C 2.021 177.783 175.900 -0.229 0.000 1.119 199 Y CA 0.649 58.632 58.100 -0.196 0.000 1.229 199 Y CB -0.197 38.137 38.460 -0.211 0.000 1.026 199 Y HN 0.159 nan 8.280 nan 0.000 0.554 200 L N -2.637 118.470 121.223 -0.193 0.000 2.556 200 L HA 0.122 4.492 4.340 0.051 0.000 0.226 200 L C -0.036 176.432 176.870 -0.669 0.000 1.089 200 L CA 0.314 54.894 54.840 -0.433 0.000 0.864 200 L CB 0.140 41.860 42.059 -0.564 0.000 1.067 200 L HN -0.011 nan 8.230 nan 0.000 0.477 201 F N -0.975 118.935 119.950 -0.067 0.000 2.841 201 F HA 0.208 4.765 4.527 0.049 0.000 0.358 201 F C 1.682 177.444 175.800 -0.063 0.000 1.261 201 F CA -0.333 57.624 58.000 -0.071 0.000 1.233 201 F CB -0.287 38.629 39.000 -0.139 0.000 1.008 201 F HN -0.197 nan 8.300 nan 0.000 0.507 202 T N -1.031 113.559 114.554 0.059 0.000 2.665 202 T HA -0.228 4.153 4.350 0.051 0.000 0.268 202 T C 1.480 176.273 174.700 0.156 0.000 1.035 202 T CA 2.166 64.317 62.100 0.085 0.000 1.151 202 T CB -0.085 68.835 68.868 0.087 0.000 0.862 202 T HN 0.180 nan 8.240 nan 0.000 0.438 203 D N 0.660 121.133 120.400 0.121 0.000 2.123 203 D HA -0.069 4.602 4.640 0.051 0.000 0.196 203 D C 2.292 178.647 176.300 0.093 0.000 0.992 203 D CA 0.998 55.058 54.000 0.100 0.000 0.833 203 D CB -0.235 40.614 40.800 0.082 0.000 0.954 203 D HN 0.418 nan 8.370 nan 0.000 0.455 204 E N -0.523 119.736 120.200 0.098 0.000 2.077 204 E HA -0.122 4.258 4.350 0.051 0.000 0.193 204 E C 1.726 178.362 176.600 0.059 0.000 0.989 204 E CA 0.488 56.903 56.400 0.025 0.000 0.800 204 E CB -0.311 29.354 29.700 -0.058 0.000 0.746 204 E HN 0.333 nan 8.360 nan 0.000 0.452 205 F N 0.857 120.784 119.950 -0.039 0.000 2.102 205 F HA -0.145 4.407 4.527 0.041 0.000 0.298 205 F C 1.682 177.515 175.800 0.054 0.000 1.105 205 F CA 1.333 59.322 58.000 -0.019 0.000 1.239 205 F CB -0.231 38.703 39.000 -0.109 0.000 0.991 205 F HN -0.051 nan 8.300 nan 0.000 0.474 206 L N -0.355 120.803 121.223 -0.108 0.000 2.046 206 L HA -0.222 4.149 4.340 0.051 0.000 0.208 206 L C 2.387 179.229 176.870 -0.048 0.000 1.077 206 L CA 1.799 56.535 54.840 -0.174 0.000 0.747 206 L CB -1.258 40.791 42.059 -0.016 0.000 0.896 206 L HN 0.159 nan 8.230 nan 0.000 0.432 207 T N -0.065 114.500 114.554 0.018 0.000 2.746 207 T HA -0.192 4.189 4.350 0.051 0.000 0.267 207 T C 2.002 176.771 174.700 0.114 0.000 1.039 207 T CA 1.432 63.573 62.100 0.068 0.000 1.142 207 T CB -0.237 68.677 68.868 0.077 0.000 0.866 207 T HN 0.457 nan 8.240 nan 0.000 0.444 208 A N 0.442 123.356 122.820 0.156 0.000 1.898 208 A HA -0.066 4.285 4.320 0.051 0.000 0.216 208 A C 2.085 179.694 177.584 0.043 0.000 1.181 208 A CA 1.517 53.728 52.037 0.289 0.000 0.620 208 A CB -1.057 18.273 19.000 0.550 0.000 0.819 208 A HN 0.603 nan 8.150 nan 0.000 0.442 209 Y N 0.746 120.917 120.300 -0.215 0.000 2.128 209 Y HA -0.264 4.307 4.550 0.035 0.000 0.284 209 Y C 2.483 178.283 175.900 -0.166 0.000 1.154 209 Y CA 2.292 60.227 58.100 -0.275 0.000 1.149 209 Y CB -0.253 37.915 38.460 -0.487 0.000 0.976 209 Y HN 0.262 nan 8.280 nan 0.000 0.505 210 R N 0.163 120.639 120.500 -0.039 0.000 2.092 210 R HA -0.115 4.255 4.340 0.051 0.000 0.231 210 R C 2.249 178.477 176.300 -0.120 0.000 1.119 210 R CA 1.698 57.753 56.100 -0.076 0.000 0.970 210 R CB -0.204 30.122 30.300 0.044 0.000 0.864 210 R HN 0.331 nan 8.270 nan 0.000 0.440 211 K N 0.169 120.536 120.400 -0.056 0.000 2.097 211 K HA -0.035 4.316 4.320 0.051 0.000 0.205 211 K C 2.068 178.570 176.600 -0.163 0.000 1.050 211 K CA 1.238 57.521 56.287 -0.008 0.000 0.938 211 K CB 0.005 32.638 32.500 0.221 0.000 0.718 211 K HN 0.140 nan 8.250 nan 0.000 0.442 212 M N 0.086 119.457 119.600 -0.382 0.000 2.175 212 M HA -0.115 4.396 4.480 0.051 0.000 0.264 212 M C 2.100 178.281 176.300 -0.197 0.000 1.063 212 M CA 1.414 56.476 55.300 -0.396 0.000 1.119 212 M CB -0.121 32.160 32.600 -0.533 0.000 1.377 212 M HN 0.048 nan 8.290 nan 0.000 0.415 213 R N 0.504 120.799 120.500 -0.343 0.000 2.120 213 R HA -0.123 4.248 4.340 0.051 0.000 0.234 213 R C 1.717 177.897 176.300 -0.201 0.000 1.123 213 R CA 1.177 57.093 56.100 -0.306 0.000 0.975 213 R CB -0.109 29.952 30.300 -0.398 0.000 0.866 213 R HN 0.374 nan 8.270 nan 0.000 0.446 214 K N -0.395 119.895 120.400 -0.184 0.000 2.486 214 K HA 0.005 4.356 4.320 0.051 0.000 0.194 214 K C 1.380 177.841 176.600 -0.232 0.000 1.033 214 K CA 0.456 56.644 56.287 -0.164 0.000 1.004 214 K CB 0.562 32.992 32.500 -0.116 0.000 0.798 214 K HN 0.025 nan 8.250 nan 0.000 0.495 215 V N -0.201 119.530 119.914 -0.304 0.000 2.948 215 V HA 0.116 4.267 4.120 0.051 0.000 0.234 215 V C 0.489 176.091 176.094 -0.821 0.000 1.205 215 V CA 0.211 62.173 62.300 -0.563 0.000 1.234 215 V CB 0.047 31.483 31.823 -0.646 0.000 1.020 215 V HN -0.004 nan 8.190 nan 0.000 0.491 216 F N 1.472 121.197 119.950 -0.375 0.000 2.380 216 F HA 0.252 4.808 4.527 0.049 0.000 0.325 216 F C 1.575 177.290 175.800 -0.141 0.000 1.136 216 F CA -0.227 57.648 58.000 -0.208 0.000 1.171 216 F CB 0.258 39.224 39.000 -0.057 0.000 1.230 216 F HN 0.024 nan 8.300 nan 0.000 0.554 217 D N 0.665 121.210 120.400 0.242 0.000 2.144 217 D HA -0.075 4.596 4.640 0.051 0.000 0.200 217 D C 0.021 176.372 176.300 0.085 0.000 0.978 217 D CA 1.579 55.665 54.000 0.143 0.000 0.833 217 D CB 0.066 40.995 40.800 0.215 0.000 0.961 217 D HN 0.446 nan 8.370 nan 0.000 0.470 218 K N -0.303 120.168 120.400 0.118 0.000 2.523 218 K HA 0.542 4.893 4.320 0.051 0.000 0.257 218 K C -1.350 175.192 176.600 -0.098 0.000 0.932 218 K CA -0.598 55.663 56.287 -0.042 0.000 0.812 218 K CB 3.574 36.072 32.500 -0.003 0.000 1.326 218 K HN -0.295 nan 8.250 nan 0.000 0.433 219 V N 2.937 122.673 119.914 -0.297 0.000 2.540 219 V HA 0.510 4.661 4.120 0.051 0.000 0.302 219 V C -1.336 174.603 176.094 -0.259 0.000 1.035 219 V CA -0.751 61.412 62.300 -0.229 0.000 0.873 219 V CB 0.983 32.617 31.823 -0.315 0.000 0.992 219 V HN 0.617 nan 8.190 nan 0.000 0.428 220 Y N 3.653 124.002 120.300 0.081 0.000 2.602 220 Y HA 0.797 5.384 4.550 0.061 0.000 0.342 220 Y C -0.405 175.695 175.900 0.333 0.000 1.029 220 Y CA -1.140 57.072 58.100 0.186 0.000 1.080 220 Y CB 1.921 40.512 38.460 0.218 0.000 1.284 220 Y HN 0.697 nan 8.280 nan 0.000 0.485 221 Y N -0.396 120.306 120.300 0.670 0.000 2.553 221 Y HA 0.821 5.381 4.550 0.017 0.000 0.347 221 Y C -1.514 174.794 175.900 0.680 0.000 1.019 221 Y CA -2.236 56.207 58.100 0.572 0.000 1.032 221 Y CB 1.342 40.132 38.460 0.550 0.000 1.284 221 Y HN 0.612 nan 8.280 nan 0.000 0.466 222 Y N -0.656 119.997 120.300 0.588 0.000 2.750 222 Y HA 0.828 5.405 4.550 0.044 0.000 0.335 222 Y C -1.227 174.880 175.900 0.345 0.000 1.252 222 Y CA -0.919 57.387 58.100 0.343 0.000 1.064 222 Y CB 0.979 39.389 38.460 -0.083 0.000 1.321 222 Y HN 0.972 nan 8.280 nan 0.000 0.451 223 S N 0.661 116.624 115.700 0.438 0.000 2.618 223 S HA 0.867 5.368 4.470 0.051 0.000 0.277 223 S C -1.901 173.010 174.600 0.520 0.000 1.138 223 S CA -0.646 57.773 58.200 0.364 0.000 0.844 223 S CB 2.737 65.983 63.200 0.077 0.000 1.127 223 S HN 1.073 nan 8.310 nan 0.000 0.474 224 F N 1.177 121.352 119.950 0.376 0.000 2.650 224 F HA 0.592 5.148 4.527 0.048 0.000 0.310 224 F C -2.765 173.210 175.800 0.293 0.000 1.112 224 F CA -1.693 56.499 58.000 0.319 0.000 0.986 224 F CB 2.463 41.658 39.000 0.326 0.000 1.285 224 F HN 0.473 nan 8.300 nan 0.000 0.440 225 P HA 0.175 nan 4.420 nan 0.000 0.274 225 P C -0.866 176.579 177.300 0.241 0.000 1.291 225 P CA 0.102 63.194 63.100 -0.012 0.000 0.815 225 P CB 0.748 32.353 31.700 -0.157 0.000 0.897 226 V N 2.808 122.923 119.914 0.336 0.000 2.539 226 V HA 0.489 4.640 4.120 0.051 0.000 0.292 226 V C 0.269 176.534 176.094 0.284 0.000 1.045 226 V CA -0.997 61.517 62.300 0.356 0.000 0.945 226 V CB 1.465 33.492 31.823 0.339 0.000 0.993 226 V HN 0.251 nan 8.190 nan 0.000 0.464 227 I N 4.633 125.331 120.570 0.214 0.000 2.315 227 I HA 0.659 4.860 4.170 0.051 0.000 0.291 227 I C 1.232 177.305 176.117 -0.073 0.000 1.006 227 I CA 0.689 62.065 61.300 0.127 0.000 1.265 227 I CB 1.069 39.179 38.000 0.184 0.000 1.387 227 I HN 1.101 nan 8.210 nan 0.000 0.475 228 G N 4.798 113.506 108.800 -0.153 0.000 2.231 228 G HA2 -0.205 3.786 3.960 0.051 0.000 0.206 228 G HA3 -0.205 3.786 3.960 0.051 0.000 0.206 228 G C -0.362 174.125 174.900 -0.689 0.000 0.996 228 G CA -0.532 44.276 45.100 -0.487 0.000 0.645 228 G HN 0.520 nan 8.290 nan 0.000 0.498 229 Y N -0.216 120.084 120.300 0.000 0.000 2.638 229 Y HA 0.792 5.374 4.550 0.053 0.000 0.339 229 Y C 0.518 176.480 175.900 0.103 0.000 1.084 229 Y CA -1.189 56.939 58.100 0.046 0.000 1.068 229 Y CB 0.825 39.085 38.460 -0.333 0.000 1.294 229 Y HN 0.520 nan 8.280 nan 0.000 0.480 230 A N 1.154 124.114 122.820 0.233 0.000 2.522 230 A HA 0.419 4.770 4.320 0.051 0.000 0.256 230 A C 0.219 177.957 177.584 0.257 0.000 1.086 230 A CA 0.190 52.240 52.037 0.022 0.000 0.763 230 A CB -0.258 18.393 19.000 -0.581 0.000 1.024 230 A HN 0.558 nan 8.150 nan 0.000 0.502 231 S N 2.883 118.695 115.700 0.187 0.000 2.593 231 S HA 0.754 5.255 4.470 0.051 0.000 0.297 231 S C -2.309 172.336 174.600 0.075 0.000 1.112 231 S CA -1.342 56.977 58.200 0.198 0.000 1.043 231 S CB 0.900 64.212 63.200 0.187 0.000 1.054 231 S HN 0.726 nan 8.310 nan 0.000 0.516 232 P HA 0.242 nan 4.420 nan 0.000 0.278 232 P C -1.071 176.285 177.300 0.093 0.000 1.258 232 P CA -0.704 62.430 63.100 0.057 0.000 0.811 232 P CB 0.595 32.266 31.700 -0.048 0.000 1.063 233 W N 0.599 121.885 121.300 -0.023 0.000 2.496 233 W HA 0.519 5.211 4.660 0.054 0.000 0.327 233 W C -0.706 175.672 176.519 -0.235 0.000 1.086 233 W CA -0.536 56.717 57.345 -0.154 0.000 1.222 233 W CB 2.261 31.623 29.460 -0.164 0.000 1.304 233 W HN 0.416 nan 8.180 nan 0.000 0.547 234 A N 4.490 126.890 122.820 -0.699 0.000 2.303 234 A HA 0.770 5.121 4.320 0.051 0.000 0.317 234 A C -1.727 175.478 177.584 -0.631 0.000 1.149 234 A CA -0.247 51.459 52.037 -0.551 0.000 0.822 234 A CB 0.660 19.184 19.000 -0.794 0.000 1.131 234 A HN 0.511 nan 8.150 nan 0.000 0.493 235 F N 0.097 119.896 119.950 -0.252 0.000 2.576 235 F HA 0.612 5.168 4.527 0.047 0.000 0.313 235 F C -0.283 175.418 175.800 -0.165 0.000 1.078 235 F CA -0.460 57.337 58.000 -0.337 0.000 0.921 235 F CB 2.076 40.487 39.000 -0.981 0.000 1.232 235 F HN 0.350 nan 8.300 nan 0.000 0.459 236 L N 2.910 124.233 121.223 0.166 0.000 2.365 236 L HA 0.799 5.170 4.340 0.051 0.000 0.273 236 L C -1.166 175.754 176.870 0.083 0.000 1.000 236 L CA -1.036 53.925 54.840 0.203 0.000 0.819 236 L CB 2.220 44.410 42.059 0.220 0.000 1.284 236 L HN 0.310 nan 8.230 nan 0.000 0.418 237 V N 1.343 121.284 119.914 0.045 0.000 2.540 237 V HA 0.715 4.866 4.120 0.051 0.000 0.302 237 V C 0.178 176.164 176.094 -0.179 0.000 1.035 237 V CA -0.514 61.709 62.300 -0.128 0.000 0.873 237 V CB 1.863 33.411 31.823 -0.458 0.000 0.992 237 V HN 0.853 nan 8.190 nan 0.000 0.428 238 G N 3.096 111.654 108.800 -0.403 0.000 2.544 238 G HA2 0.646 4.637 3.960 0.051 0.000 0.313 238 G HA3 0.646 4.637 3.960 0.051 0.000 0.313 238 G C -1.286 173.412 174.900 -0.336 0.000 1.316 238 G CA -0.446 44.091 45.100 -0.939 0.000 0.944 238 G HN 0.529 nan 8.290 nan 0.000 0.489 239 V N 1.837 121.806 119.914 0.092 0.000 2.628 239 V HA 0.586 4.736 4.120 0.051 0.000 0.306 239 V C -0.038 176.299 176.094 0.405 0.000 1.045 239 V CA -0.929 61.529 62.300 0.263 0.000 0.905 239 V CB 2.019 34.016 31.823 0.289 0.000 0.997 239 V HN 0.773 nan 8.190 nan 0.000 0.436 240 K N 2.830 123.402 120.400 0.287 0.000 2.323 240 K HA 0.703 5.054 4.320 0.051 0.000 0.259 240 K C 0.083 176.749 176.600 0.111 0.000 0.947 240 K CA 0.552 56.950 56.287 0.185 0.000 0.819 240 K CB 1.490 33.913 32.500 -0.128 0.000 1.109 240 K HN 1.205 nan 8.250 nan 0.000 0.429 241 G N 1.506 110.375 108.800 0.114 0.000 2.582 241 G HA2 -0.256 3.735 3.960 0.051 0.000 0.222 241 G HA3 -0.256 3.735 3.960 0.051 0.000 0.222 241 G C -0.143 174.804 174.900 0.078 0.000 1.311 241 G CA -0.194 44.948 45.100 0.070 0.000 0.915 241 G HN 0.837 nan 8.290 nan 0.000 0.528 242 S N -0.443 115.284 115.700 0.045 0.000 2.767 242 S HA 0.506 5.007 4.470 0.051 0.000 0.253 242 S C 0.747 175.372 174.600 0.042 0.000 1.082 242 S CA -0.049 58.179 58.200 0.047 0.000 1.148 242 S CB -0.511 62.705 63.200 0.027 0.000 0.808 242 S HN 0.695 nan 8.310 nan 0.000 0.466 243 I N 2.077 122.682 120.570 0.059 0.000 2.395 243 I HA 0.221 4.422 4.170 0.051 0.000 0.289 243 I C -0.022 176.165 176.117 0.116 0.000 1.023 243 I CA -0.434 60.897 61.300 0.051 0.000 1.350 243 I CB 0.893 38.917 38.000 0.041 0.000 1.409 243 I HN 0.167 nan 8.210 nan 0.000 0.507 244 D N 6.039 126.485 120.400 0.078 0.000 2.467 244 D HA 0.045 4.716 4.640 0.051 0.000 0.220 244 D C 0.590 176.905 176.300 0.026 0.000 1.103 244 D CA -0.374 53.684 54.000 0.097 0.000 0.886 244 D CB 0.445 41.280 40.800 0.058 0.000 1.025 244 D HN 0.369 nan 8.370 nan 0.000 0.514 245 F N 3.561 123.349 119.950 -0.271 0.000 2.373 245 F HA -0.121 4.430 4.527 0.041 0.000 0.300 245 F C 1.580 177.323 175.800 -0.094 0.000 1.080 245 F CA 0.941 58.707 58.000 -0.390 0.000 1.417 245 F CB 0.085 38.464 39.000 -1.035 0.000 1.070 245 F HN 0.366 nan 8.300 nan 0.000 0.546 246 M N 0.052 119.574 119.600 -0.130 0.000 2.686 246 M HA 0.017 4.528 4.480 0.051 0.000 0.246 246 M C 0.117 176.447 176.300 0.050 0.000 1.096 246 M CA 0.902 56.165 55.300 -0.062 0.000 1.076 246 M CB -1.111 31.436 32.600 -0.088 0.000 1.504 246 M HN -0.059 nan 8.290 nan 0.000 0.524 247 K N 0.482 120.825 120.400 -0.094 0.000 2.371 247 K HA 0.665 5.016 4.320 0.051 0.000 0.251 247 K C -0.815 175.594 176.600 -0.318 0.000 0.934 247 K CA -0.595 55.608 56.287 -0.141 0.000 0.798 247 K CB 3.210 35.668 32.500 -0.070 0.000 1.204 247 K HN -0.033 nan 8.250 nan 0.000 0.427 248 V N -1.918 117.776 119.914 -0.367 0.000 3.078 248 V HA 0.391 4.542 4.120 0.051 0.000 0.311 248 V C -0.661 175.331 176.094 -0.170 0.000 1.138 248 V CA -1.031 61.068 62.300 -0.335 0.000 1.007 248 V CB 2.005 33.520 31.823 -0.513 0.000 1.045 248 V HN 0.732 nan 8.190 nan 0.000 0.432 249 D N 2.080 122.421 120.400 -0.098 0.000 2.383 249 D HA 0.367 5.038 4.640 0.051 0.000 0.245 249 D C 1.181 177.446 176.300 -0.059 0.000 1.263 249 D CA 0.703 54.670 54.000 -0.054 0.000 0.936 249 D CB 1.463 42.255 40.800 -0.014 0.000 1.053 249 D HN 0.887 nan 8.370 nan 0.000 0.507 250 A N 4.704 127.482 122.820 -0.071 0.000 1.972 250 A HA -0.172 4.179 4.320 0.051 0.000 0.219 250 A C 1.936 179.481 177.584 -0.065 0.000 1.169 250 A CA 0.969 52.960 52.037 -0.077 0.000 0.635 250 A CB -0.076 18.882 19.000 -0.069 0.000 0.810 250 A HN 0.505 nan 8.150 nan 0.000 0.446 251 E N 0.403 120.575 120.200 -0.048 0.000 2.072 251 E HA -0.154 4.227 4.350 0.051 0.000 0.191 251 E C 1.880 178.454 176.600 -0.044 0.000 0.985 251 E CA 1.287 57.662 56.400 -0.042 0.000 0.801 251 E CB -0.340 29.342 29.700 -0.030 0.000 0.750 251 E HN 0.671 nan 8.360 nan 0.000 0.452 252 K N 0.057 120.438 120.400 -0.031 0.000 2.148 252 K HA -0.046 4.305 4.320 0.051 0.000 0.204 252 K C 2.156 178.719 176.600 -0.062 0.000 1.050 252 K CA 0.985 57.257 56.287 -0.025 0.000 0.942 252 K CB -0.219 32.296 32.500 0.026 0.000 0.724 252 K HN 0.131 nan 8.250 nan 0.000 0.446 253 G N 1.834 110.594 108.800 -0.066 0.000 2.408 253 G HA2 -0.243 3.748 3.960 0.051 0.000 0.217 253 G HA3 -0.243 3.748 3.960 0.051 0.000 0.217 253 G C 1.239 176.055 174.900 -0.140 0.000 1.150 253 G CA 0.565 45.600 45.100 -0.109 0.000 0.776 253 G HN 0.221 nan 8.290 nan 0.000 0.542 254 K N 0.476 120.811 120.400 -0.110 0.000 2.103 254 K HA -0.064 4.287 4.320 0.051 0.000 0.207 254 K C 2.371 178.909 176.600 -0.103 0.000 1.048 254 K CA 1.195 57.422 56.287 -0.101 0.000 0.930 254 K CB -0.093 32.362 32.500 -0.076 0.000 0.716 254 K HN 0.212 nan 8.250 nan 0.000 0.444 255 K N 0.736 121.073 120.400 -0.105 0.000 2.362 255 K HA -0.040 4.311 4.320 0.051 0.000 0.200 255 K C 1.794 178.311 176.600 -0.137 0.000 1.046 255 K CA 0.696 56.920 56.287 -0.104 0.000 0.952 255 K CB 0.015 32.459 32.500 -0.093 0.000 0.753 255 K HN 0.101 nan 8.250 nan 0.000 0.466 256 L N -0.266 120.842 121.223 -0.191 0.000 2.156 256 L HA 0.016 4.387 4.340 0.051 0.000 0.208 256 L C 1.231 178.004 176.870 -0.162 0.000 1.095 256 L CA 0.722 55.417 54.840 -0.243 0.000 0.770 256 L CB -0.590 41.227 42.059 -0.404 0.000 0.914 256 L HN 0.408 nan 8.230 nan 0.000 0.439 257 G N 1.253 109.974 108.800 -0.131 0.000 2.272 257 G HA2 -0.263 3.728 3.960 0.051 0.000 0.280 257 G HA3 -0.263 3.728 3.960 0.051 0.000 0.280 257 G C 0.151 175.008 174.900 -0.073 0.000 1.067 257 G CA -0.179 44.868 45.100 -0.089 0.000 0.902 257 G HN 0.194 nan 8.290 nan 0.000 0.500 258 L N -0.958 120.210 121.223 -0.092 0.000 2.483 258 L HA 0.225 4.596 4.340 0.051 0.000 0.275 258 L C 1.594 178.454 176.870 -0.016 0.000 1.220 258 L CA 0.202 55.025 54.840 -0.029 0.000 0.833 258 L CB 0.348 42.389 42.059 -0.030 0.000 1.102 258 L HN 0.363 nan 8.230 nan 0.000 0.490 259 E N 0.594 120.810 120.200 0.027 0.000 2.340 259 E HA -0.025 4.356 4.350 0.051 0.000 0.198 259 E C 0.609 177.023 176.600 -0.309 0.000 0.961 259 E CA 0.681 56.984 56.400 -0.162 0.000 0.905 259 E CB 0.424 29.981 29.700 -0.239 0.000 0.884 259 E HN 0.596 nan 8.360 nan 0.000 0.491 260 Y N -0.905 119.495 120.300 0.168 0.000 2.808 260 Y HA 0.081 4.661 4.550 0.050 0.000 0.244 260 Y C 0.657 176.782 175.900 0.375 0.000 1.033 260 Y CA -0.517 57.768 58.100 0.308 0.000 1.415 260 Y CB -0.305 38.378 38.460 0.371 0.000 1.420 260 Y HN -0.062 nan 8.280 nan 0.000 0.484 261 Y N 3.295 123.719 120.300 0.206 0.000 2.544 261 Y HA 0.159 4.739 4.550 0.049 0.000 0.330 261 Y C -0.435 175.524 175.900 0.098 0.000 1.136 261 Y CA -1.030 57.106 58.100 0.059 0.000 1.417 261 Y CB 0.151 38.518 38.460 -0.155 0.000 1.229 261 Y HN 0.104 nan 8.280 nan 0.000 0.532 262 D N 8.865 129.070 120.400 -0.325 0.000 2.473 262 D HA 0.301 4.972 4.640 0.051 0.000 0.226 262 D C -2.146 173.765 176.300 -0.648 0.000 1.089 262 D CA -2.558 51.212 54.000 -0.384 0.000 0.883 262 D CB 1.534 42.272 40.800 -0.103 0.000 1.029 262 D HN 0.349 nan 8.370 nan 0.000 0.517 263 P HA -0.074 nan 4.420 nan 0.000 0.219 263 P C 0.600 177.769 177.300 -0.217 0.000 1.146 263 P CA 0.734 63.513 63.100 -0.536 0.000 0.808 263 P CB 0.412 31.894 31.700 -0.365 0.000 0.779 264 D N -0.815 119.480 120.400 -0.176 0.000 2.312 264 D HA -0.044 4.627 4.640 0.051 0.000 0.211 264 D C 0.766 177.042 176.300 -0.040 0.000 0.964 264 D CA 1.000 54.947 54.000 -0.088 0.000 0.877 264 D CB 0.027 40.781 40.800 -0.077 0.000 0.924 264 D HN 0.163 nan 8.370 nan 0.000 0.515 265 K N 0.110 120.487 120.400 -0.039 0.000 3.045 265 K HA 0.066 4.417 4.320 0.051 0.000 0.211 265 K C 0.577 177.215 176.600 0.063 0.000 1.141 265 K CA -0.383 55.913 56.287 0.015 0.000 1.036 265 K CB 0.298 32.803 32.500 0.010 0.000 0.851 265 K HN 0.096 nan 8.250 nan 0.000 0.462 266 H N 2.627 121.685 119.070 -0.019 0.000 2.460 266 H HA -0.144 4.443 4.556 0.053 0.000 0.297 266 H C 1.793 177.209 175.328 0.148 0.000 1.103 266 H CA 2.265 58.337 56.048 0.040 0.000 1.292 266 H CB 0.607 30.372 29.762 0.005 0.000 1.376 266 H HN 0.315 nan 8.280 nan 0.000 0.531 267 E N -0.089 120.181 120.200 0.116 0.000 2.268 267 E HA -0.138 4.243 4.350 0.051 0.000 0.195 267 E C 1.741 178.453 176.600 0.186 0.000 0.995 267 E CA 1.577 58.071 56.400 0.157 0.000 0.836 267 E CB -0.777 28.984 29.700 0.100 0.000 0.763 267 E HN 0.633 nan 8.360 nan 0.000 0.491 268 T N -1.206 113.405 114.554 0.095 0.000 3.148 268 T HA 0.049 4.430 4.350 0.051 0.000 0.253 268 T C 1.716 176.447 174.700 0.050 0.000 1.134 268 T CA 0.328 62.480 62.100 0.088 0.000 1.051 268 T CB -0.148 68.760 68.868 0.068 0.000 0.959 268 T HN 0.090 nan 8.240 nan 0.000 0.525 269 L N 0.191 121.351 121.223 -0.104 0.000 2.291 269 L HA 0.361 4.732 4.340 0.051 0.000 0.214 269 L C 0.928 177.595 176.870 -0.338 0.000 1.120 269 L CA 1.147 55.805 54.840 -0.303 0.000 0.799 269 L CB -0.660 40.910 42.059 -0.815 0.000 0.925 269 L HN 0.293 nan 8.230 nan 0.000 0.446 270 F N -0.290 119.699 119.950 0.065 0.000 2.676 270 F HA 0.227 4.798 4.527 0.074 0.000 0.300 270 F C 1.202 177.124 175.800 0.204 0.000 1.160 270 F CA -0.268 57.825 58.000 0.156 0.000 1.401 270 F CB -0.917 38.107 39.000 0.041 0.000 1.037 270 F HN 0.121 nan 8.300 nan 0.000 0.522 271 Q N 1.895 121.838 119.800 0.238 0.000 2.361 271 Q HA 0.326 4.697 4.340 0.051 0.000 0.276 271 Q C -0.597 175.497 176.000 0.158 0.000 1.022 271 Q CA 0.151 56.057 55.803 0.171 0.000 0.898 271 Q CB 0.724 29.515 28.738 0.088 0.000 1.246 271 Q HN 0.299 nan 8.270 nan 0.000 0.410 272 M N 4.874 124.531 119.600 0.095 0.000 2.346 272 M HA 0.362 4.873 4.480 0.051 0.000 0.287 272 M C -2.632 173.610 176.300 -0.097 0.000 1.100 272 M CA -1.463 53.810 55.300 -0.043 0.000 0.950 272 M CB 1.808 34.406 32.600 -0.005 0.000 1.815 272 M HN 0.383 nan 8.290 nan 0.000 0.497 273 P HA 0.176 nan 4.420 nan 0.000 0.264 273 P C 0.130 177.331 177.300 -0.164 0.000 1.183 273 P CA 0.042 63.063 63.100 -0.131 0.000 0.763 273 P CB 0.578 32.177 31.700 -0.168 0.000 0.807 274 R N 3.141 123.629 120.500 -0.019 0.000 2.083 274 R HA -0.236 4.135 4.340 0.051 0.000 0.237 274 R C 2.066 178.363 176.300 -0.006 0.000 1.137 274 R CA 1.913 58.017 56.100 0.007 0.000 0.951 274 R CB -0.808 29.533 30.300 0.069 0.000 0.851 274 R HN 0.660 nan 8.270 nan 0.000 0.434 275 Y N -0.677 119.624 120.300 0.003 0.000 2.315 275 Y HA -0.101 4.483 4.550 0.056 0.000 0.288 275 Y C 1.650 177.537 175.900 -0.021 0.000 1.154 275 Y CA 1.085 59.183 58.100 -0.004 0.000 1.229 275 Y CB -0.402 38.060 38.460 0.003 0.000 0.980 275 Y HN 0.047 nan 8.280 nan 0.000 0.540 276 I N -0.270 119.902 120.570 -0.664 0.000 2.333 276 I HA -0.183 4.018 4.170 0.051 0.000 0.246 276 I C 2.259 178.203 176.117 -0.288 0.000 1.106 276 I CA 0.821 61.812 61.300 -0.515 0.000 1.411 276 I CB -0.372 37.232 38.000 -0.661 0.000 1.082 276 I HN 0.148 nan 8.210 nan 0.000 0.420 277 V N 0.749 120.500 119.914 -0.273 0.000 2.332 277 V HA -0.306 3.845 4.120 0.051 0.000 0.248 277 V C 2.333 178.356 176.094 -0.117 0.000 1.055 277 V CA 1.815 63.983 62.300 -0.219 0.000 1.038 277 V CB -0.810 30.955 31.823 -0.096 0.000 0.651 277 V HN 0.496 nan 8.190 nan 0.000 0.450 278 Q N -0.951 118.814 119.800 -0.058 0.000 2.364 278 Q HA -0.069 4.301 4.340 0.051 0.000 0.207 278 Q C 2.046 178.040 176.000 -0.009 0.000 0.970 278 Q CA 1.188 56.986 55.803 -0.008 0.000 0.888 278 Q CB -0.150 28.607 28.738 0.032 0.000 0.951 278 Q HN 0.605 nan 8.270 nan 0.000 0.469 279 M N 0.032 119.614 119.600 -0.031 0.000 2.509 279 M HA 0.089 4.599 4.480 0.051 0.000 0.250 279 M C 0.531 176.801 176.300 -0.049 0.000 1.132 279 M CA 0.091 55.383 55.300 -0.013 0.000 1.080 279 M CB 0.272 32.882 32.600 0.016 0.000 1.408 279 M HN 0.126 nan 8.290 nan 0.000 0.484 280 L N 0.000 121.145 121.223 -0.130 0.000 2.949 280 L HA 0.000 4.371 4.340 0.051 0.000 0.249 280 L CA 0.000 54.717 54.840 -0.205 0.000 0.813 280 L CB 0.000 41.822 42.059 -0.396 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502