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 2eez_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVIGVPKEIK TLENRVALTP GGVESLVRRG HTVLVERGAG EGSGLSDAEY DATA SEQUENCE ARAGAELVGR EEAWGAEMVV KVKEPLPEEY GFLREGLILF TYLHLAADRG DATA SEQUENCE LTEAMLRSGV TGIAYETVQL PDGTLPLLVP MSEVAGRMAP QVGAQFLEKP DATA SEQUENCE KGGRGVLLGG VPGVAPASVV ILGGGTVGTN AAKIALGMGA QVTILDVNHK DATA SEQUENCE RLQYLDDVFG GRVITLTATE ANIKKSVQHA DLLIGAVLXX XXXXXKLVTR DATA SEQUENCE DMLSLMKEGA VIVDVAXXXX XXXXXXXXXX XXXXXYVVDG VVHYGVANMP DATA SEQUENCE GAVPRTSTFA LTNQTLPYVL KLAEKGLDAL LEDAALLKGL NTHKGRLTHP DATA SEQUENCE GVAEAFGLPY TPPEEALRG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.400 176.300 0.166 0.000 1.140 1 M CA 0.000 55.422 55.300 0.204 0.000 0.988 1 M CB 0.000 32.705 32.600 0.176 0.000 1.302 2 V N 5.185 125.149 119.914 0.083 0.000 2.364 2 V HA 0.484 4.603 4.120 -0.000 0.000 0.272 2 V C -0.349 175.758 176.094 0.022 0.000 1.036 2 V CA -0.268 62.064 62.300 0.053 0.000 0.880 2 V CB 1.226 33.071 31.823 0.036 0.000 0.991 2 V HN 0.615 nan 8.190 nan 0.000 0.460 3 I N 4.331 124.903 120.570 0.004 0.000 2.354 3 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 3 I C 0.770 176.847 176.117 -0.067 0.000 0.989 3 I CA -0.174 61.105 61.300 -0.036 0.000 1.188 3 I CB 1.727 39.697 38.000 -0.050 0.000 1.342 3 I HN 0.666 nan 8.210 nan 0.000 0.457 4 G N 5.056 113.792 108.800 -0.107 0.000 2.415 4 G HA2 0.599 4.559 3.960 -0.000 0.000 0.327 4 G HA3 0.599 4.559 3.960 -0.000 0.000 0.327 4 G C -0.931 173.825 174.900 -0.241 0.000 1.182 4 G CA -0.378 44.620 45.100 -0.170 0.000 0.924 4 G HN 0.353 nan 8.290 nan 0.000 0.470 5 V N 4.441 124.203 119.914 -0.254 0.000 2.289 5 V HA 0.265 4.385 4.120 -0.000 0.000 0.272 5 V C -2.117 173.788 176.094 -0.316 0.000 1.026 5 V CA -1.370 60.763 62.300 -0.279 0.000 0.807 5 V CB 1.257 32.934 31.823 -0.244 0.000 1.044 5 V HN 0.541 nan 8.190 nan 0.000 0.443 6 P HA 0.218 nan 4.420 nan 0.000 0.274 6 P C -0.410 176.761 177.300 -0.214 0.000 1.256 6 P CA -0.474 62.411 63.100 -0.358 0.000 0.795 6 P CB 0.856 32.200 31.700 -0.592 0.000 1.038 7 K N 1.212 121.537 120.400 -0.124 0.000 2.144 7 K HA 0.130 4.450 4.320 -0.000 0.000 0.270 7 K C -0.132 176.457 176.600 -0.019 0.000 1.005 7 K CA -0.430 55.817 56.287 -0.066 0.000 0.932 7 K CB 0.448 32.927 32.500 -0.034 0.000 1.021 7 K HN 0.323 nan 8.250 nan 0.000 0.462 8 E N 3.523 123.722 120.200 -0.002 0.000 2.324 8 E HA 0.025 4.375 4.350 -0.000 0.000 0.271 8 E C 0.750 177.382 176.600 0.053 0.000 1.028 8 E CA 0.145 56.566 56.400 0.035 0.000 0.890 8 E CB 0.722 30.445 29.700 0.038 0.000 1.004 8 E HN 0.611 nan 8.360 nan 0.000 0.431 9 I N -0.123 120.495 120.570 0.080 0.000 3.941 9 I HA 0.199 4.368 4.170 -0.000 0.000 0.321 9 I C 0.954 177.111 176.117 0.066 0.000 1.284 9 I CA -0.324 61.022 61.300 0.076 0.000 1.226 9 I CB 0.231 38.290 38.000 0.099 0.000 1.045 9 I HN 0.067 nan 8.210 nan 0.000 0.420 10 K N 4.048 124.491 120.400 0.072 0.000 2.419 10 K HA 0.053 4.372 4.320 -0.000 0.000 0.282 10 K C 0.446 177.075 176.600 0.050 0.000 1.056 10 K CA 0.244 56.568 56.287 0.062 0.000 1.035 10 K CB 0.312 32.856 32.500 0.073 0.000 0.921 10 K HN 0.439 nan 8.250 nan 0.000 0.472 11 T N 2.333 116.911 114.554 0.039 0.000 2.867 11 T HA -0.034 4.316 4.350 -0.000 0.000 0.290 11 T C 1.079 175.802 174.700 0.037 0.000 1.025 11 T CA 0.443 62.564 62.100 0.035 0.000 1.146 11 T CB 0.030 68.914 68.868 0.027 0.000 1.024 11 T HN 0.841 nan 8.240 nan 0.000 0.519 12 L N -2.125 119.121 121.223 0.038 0.000 4.982 12 L HA -0.150 4.189 4.340 -0.000 0.000 0.402 12 L C 0.695 177.593 176.870 0.047 0.000 0.863 12 L CA 1.273 56.139 54.840 0.042 0.000 1.876 12 L CB -1.613 40.471 42.059 0.041 0.000 1.554 12 L HN 0.801 nan 8.230 nan 0.000 0.603 13 E N 1.658 121.887 120.200 0.049 0.000 2.265 13 E HA 0.141 4.491 4.350 -0.000 0.000 0.272 13 E C 0.504 177.134 176.600 0.050 0.000 1.067 13 E CA 0.578 57.011 56.400 0.055 0.000 0.900 13 E CB 0.312 30.049 29.700 0.063 0.000 1.017 13 E HN 0.327 nan 8.360 nan 0.000 0.431 14 N N 3.286 122.016 118.700 0.050 0.000 2.177 14 N HA 0.148 4.887 4.740 -0.000 0.000 0.218 14 N C -0.286 175.246 175.510 0.037 0.000 1.182 14 N CA -0.373 52.703 53.050 0.043 0.000 0.882 14 N CB 0.558 39.072 38.487 0.045 0.000 1.052 14 N HN 0.200 nan 8.380 nan 0.000 0.519 15 R N 0.582 121.106 120.500 0.041 0.000 2.649 15 R HA 0.470 4.810 4.340 -0.000 0.000 0.270 15 R C -0.725 175.579 176.300 0.007 0.000 1.105 15 R CA -0.275 55.840 56.100 0.025 0.000 1.193 15 R CB 1.262 31.592 30.300 0.050 0.000 1.120 15 R HN -0.156 nan 8.270 nan 0.000 0.561 16 V N 0.489 120.388 119.914 -0.025 0.000 2.733 16 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 16 V C 0.184 176.240 176.094 -0.063 0.000 1.084 16 V CA -0.249 62.029 62.300 -0.038 0.000 0.905 16 V CB 1.870 33.684 31.823 -0.014 0.000 1.010 16 V HN 0.917 nan 8.190 nan 0.000 0.424 17 A N 5.727 128.508 122.820 -0.065 0.000 2.209 17 A HA 0.329 4.649 4.320 -0.000 0.000 0.212 17 A C 0.257 177.794 177.584 -0.078 0.000 1.158 17 A CA 1.037 53.032 52.037 -0.070 0.000 0.742 17 A CB -0.247 18.717 19.000 -0.061 0.000 0.790 17 A HN 0.907 nan 8.150 nan 0.000 0.472 18 L N -0.577 120.609 121.223 -0.062 0.000 2.482 18 L HA 0.456 4.796 4.340 -0.000 0.000 0.263 18 L C 0.007 176.916 176.870 0.065 0.000 0.957 18 L CA 0.079 54.905 54.840 -0.022 0.000 0.836 18 L CB 2.166 44.212 42.059 -0.023 0.000 1.324 18 L HN 0.212 nan 8.230 nan 0.000 0.406 19 T N 0.814 115.387 114.554 0.031 0.000 2.936 19 T HA 0.559 4.909 4.350 -0.000 0.000 0.282 19 T C -2.243 172.513 174.700 0.094 0.000 1.003 19 T CA -1.875 60.236 62.100 0.017 0.000 1.005 19 T CB 1.453 70.236 68.868 -0.141 0.000 1.097 19 T HN 0.423 nan 8.240 nan 0.000 0.532 20 P HA 0.013 nan 4.420 nan 0.000 0.218 20 P C 1.746 179.048 177.300 0.004 0.000 1.148 20 P CA 1.181 64.199 63.100 -0.135 0.000 0.822 20 P CB -0.353 31.145 31.700 -0.336 0.000 0.784 21 G N -0.467 108.346 108.800 0.022 0.000 2.408 21 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.217 21 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.217 21 G C 1.770 176.699 174.900 0.049 0.000 1.150 21 G CA 0.835 45.963 45.100 0.047 0.000 0.776 21 G HN 0.343 nan 8.290 nan 0.000 0.542 22 G N 0.415 109.246 108.800 0.051 0.000 2.402 22 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.216 22 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.216 22 G C 1.755 176.684 174.900 0.049 0.000 1.162 22 G CA 1.088 46.212 45.100 0.040 0.000 0.777 22 G HN 0.297 nan 8.290 nan 0.000 0.539 23 V N 0.631 120.592 119.914 0.078 0.000 2.407 23 V HA -0.182 3.937 4.120 -0.000 0.000 0.248 23 V C 2.587 178.722 176.094 0.070 0.000 1.055 23 V CA 2.278 64.630 62.300 0.085 0.000 1.049 23 V CB -0.295 31.619 31.823 0.151 0.000 0.662 23 V HN 0.575 nan 8.190 nan 0.000 0.455 24 E N -0.114 120.123 120.200 0.060 0.000 2.110 24 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 24 E C 2.329 178.958 176.600 0.048 0.000 0.988 24 E CA 1.491 57.920 56.400 0.048 0.000 0.804 24 E CB -0.074 29.648 29.700 0.035 0.000 0.745 24 E HN 0.584 nan 8.360 nan 0.000 0.458 25 S N 0.376 116.103 115.700 0.045 0.000 2.368 25 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 25 S C 1.722 176.363 174.600 0.070 0.000 1.029 25 S CA 0.560 58.787 58.200 0.045 0.000 0.988 25 S CB -0.068 63.151 63.200 0.031 0.000 0.838 25 S HN 0.226 nan 8.310 nan 0.000 0.462 26 L N 1.185 122.452 121.223 0.072 0.000 2.005 26 L HA 0.016 4.355 4.340 -0.000 0.000 0.207 26 L C 2.411 179.398 176.870 0.195 0.000 1.072 26 L CA 1.401 56.315 54.840 0.123 0.000 0.744 26 L CB -1.663 40.421 42.059 0.042 0.000 0.895 26 L HN 0.193 nan 8.230 nan 0.000 0.433 27 V N -0.152 119.831 119.914 0.115 0.000 2.490 27 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 27 V C 2.728 178.858 176.094 0.060 0.000 1.061 27 V CA 1.564 63.916 62.300 0.086 0.000 1.064 27 V CB -0.657 31.203 31.823 0.062 0.000 0.670 27 V HN 0.429 nan 8.190 nan 0.000 0.461 28 R N 0.122 120.657 120.500 0.058 0.000 2.189 28 R HA -0.057 4.283 4.340 -0.000 0.000 0.223 28 R C 2.143 178.461 176.300 0.031 0.000 1.092 28 R CA 1.164 57.286 56.100 0.037 0.000 0.989 28 R CB -0.064 30.256 30.300 0.034 0.000 0.876 28 R HN 0.404 nan 8.270 nan 0.000 0.457 29 R N -1.284 119.252 120.500 0.060 0.000 2.334 29 R HA 0.167 4.506 4.340 -0.000 0.000 0.220 29 R C 0.545 176.782 176.300 -0.106 0.000 0.917 29 R CA 0.559 56.676 56.100 0.029 0.000 1.073 29 R CB 0.928 31.307 30.300 0.132 0.000 1.056 29 R HN 0.458 nan 8.270 nan 0.000 0.506 30 G N 0.415 109.161 108.800 -0.089 0.000 2.179 30 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.220 30 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.220 30 G C -0.294 174.469 174.900 -0.228 0.000 0.990 30 G CA -0.310 44.688 45.100 -0.171 0.000 0.646 30 G HN 0.431 nan 8.290 nan 0.000 0.517 31 H N 0.358 119.432 119.070 0.006 0.000 2.505 31 H HA 0.630 5.186 4.556 -0.000 0.000 0.355 31 H C 0.713 176.044 175.328 0.005 0.000 1.179 31 H CA 0.674 56.725 56.048 0.005 0.000 1.343 31 H CB 1.398 31.163 29.762 0.006 0.000 1.501 31 H HN 0.232 nan 8.280 nan 0.000 0.569 32 T N 0.925 115.556 114.554 0.128 0.000 2.771 32 T HA 0.466 4.815 4.350 -0.000 0.000 0.281 32 T C -0.810 173.923 174.700 0.055 0.000 0.982 32 T CA -0.826 61.315 62.100 0.067 0.000 0.978 32 T CB 0.048 68.939 68.868 0.039 0.000 0.930 32 T HN 0.301 nan 8.240 nan 0.000 0.447 33 V N 6.118 126.052 119.914 0.034 0.000 2.384 33 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 33 V C -0.576 175.501 176.094 -0.028 0.000 1.020 33 V CA -0.957 61.344 62.300 0.002 0.000 0.850 33 V CB 1.092 32.920 31.823 0.008 0.000 0.987 33 V HN 0.751 nan 8.190 nan 0.000 0.436 34 L N 6.280 127.469 121.223 -0.057 0.000 2.257 34 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 34 L C -0.099 176.686 176.870 -0.142 0.000 1.044 34 L CA 0.030 54.822 54.840 -0.081 0.000 0.810 34 L CB 1.563 43.580 42.059 -0.070 0.000 1.193 34 L HN 0.426 nan 8.230 nan 0.000 0.425 35 V N 3.218 123.029 119.914 -0.170 0.000 2.409 35 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 35 V C 0.343 176.302 176.094 -0.224 0.000 1.020 35 V CA -1.018 61.117 62.300 -0.274 0.000 0.848 35 V CB 1.630 33.170 31.823 -0.472 0.000 0.990 35 V HN 0.720 nan 8.190 nan 0.000 0.430 36 E N 4.405 124.478 120.200 -0.212 0.000 2.413 36 E HA 0.105 4.455 4.350 -0.000 0.000 0.263 36 E C 0.117 176.640 176.600 -0.128 0.000 1.015 36 E CA -0.441 55.873 56.400 -0.144 0.000 0.916 36 E CB 0.595 30.215 29.700 -0.133 0.000 0.947 36 E HN 0.497 nan 8.360 nan 0.000 0.440 37 R N 1.985 122.442 120.500 -0.071 0.000 2.585 37 R HA 0.082 4.421 4.340 -0.000 0.000 0.275 37 R C 0.958 177.241 176.300 -0.029 0.000 1.018 37 R CA 0.908 56.984 56.100 -0.039 0.000 1.072 37 R CB 0.186 30.479 30.300 -0.011 0.000 0.953 37 R HN 0.897 nan 8.270 nan 0.000 0.419 38 G N 1.512 110.309 108.800 -0.004 0.000 2.168 38 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.257 38 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.257 38 G C 0.897 175.798 174.900 0.001 0.000 0.997 38 G CA 0.408 45.519 45.100 0.017 0.000 0.708 38 G HN 0.762 nan 8.290 nan 0.000 0.520 39 A N -0.358 122.429 122.820 -0.054 0.000 1.969 39 A HA 0.370 4.689 4.320 -0.000 0.000 0.218 39 A C 2.519 180.100 177.584 -0.006 0.000 1.169 39 A CA 2.193 54.182 52.037 -0.081 0.000 0.635 39 A CB -0.381 18.494 19.000 -0.208 0.000 0.810 39 A HN 1.551 nan 8.150 nan 0.000 0.445 40 G N -1.230 107.632 108.800 0.102 0.000 2.986 40 G HA2 0.137 4.096 3.960 -0.000 0.000 0.213 40 G HA3 0.137 4.096 3.960 -0.000 0.000 0.213 40 G C 1.080 176.050 174.900 0.116 0.000 1.156 40 G CA 0.497 45.711 45.100 0.189 0.000 0.763 40 G HN 0.589 nan 8.290 nan 0.000 0.547 41 E N 0.594 120.849 120.200 0.092 0.000 2.130 41 E HA -0.117 4.232 4.350 -0.000 0.000 0.196 41 E C 2.610 179.241 176.600 0.052 0.000 0.998 41 E CA 0.823 57.262 56.400 0.065 0.000 0.806 41 E CB -0.146 29.585 29.700 0.053 0.000 0.738 41 E HN 0.380 nan 8.360 nan 0.000 0.459 42 G N 0.064 108.892 108.800 0.046 0.000 2.470 42 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.220 42 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.220 42 G C 1.490 176.417 174.900 0.044 0.000 1.121 42 G CA 0.717 45.842 45.100 0.042 0.000 0.766 42 G HN 0.139 nan 8.290 nan 0.000 0.553 43 S N -0.750 114.976 115.700 0.043 0.000 2.539 43 S HA 0.396 4.866 4.470 -0.000 0.000 0.221 43 S C 1.534 176.170 174.600 0.060 0.000 0.987 43 S CA 0.563 58.789 58.200 0.043 0.000 0.929 43 S CB 0.523 63.724 63.200 0.001 0.000 0.832 43 S HN 1.128 nan 8.310 nan 0.000 0.492 44 G N 1.760 110.593 108.800 0.055 0.000 2.137 44 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.237 44 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.237 44 G C -0.163 174.760 174.900 0.038 0.000 1.002 44 G CA -0.248 44.883 45.100 0.052 0.000 0.702 44 G HN 0.461 nan 8.290 nan 0.000 0.515 45 L N 2.451 123.692 121.223 0.030 0.000 2.283 45 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 45 L C 1.109 177.991 176.870 0.020 0.000 1.033 45 L CA -0.336 54.477 54.840 -0.046 0.000 0.848 45 L CB 1.308 43.291 42.059 -0.127 0.000 1.226 45 L HN 0.369 nan 8.230 nan 0.000 0.429 46 S N -0.348 115.352 115.700 -0.000 0.000 2.600 46 S HA 0.108 4.577 4.470 -0.000 0.000 0.265 46 S C 0.648 175.337 174.600 0.148 0.000 1.325 46 S CA -0.669 57.572 58.200 0.068 0.000 1.002 46 S CB 1.319 64.540 63.200 0.035 0.000 0.921 46 S HN 0.533 nan 8.310 nan 0.000 0.554 47 D N 1.608 122.116 120.400 0.181 0.000 2.149 47 D HA -0.068 4.571 4.640 -0.000 0.000 0.198 47 D C 2.193 178.588 176.300 0.159 0.000 0.990 47 D CA 1.846 55.975 54.000 0.215 0.000 0.839 47 D CB -0.870 39.995 40.800 0.107 0.000 0.948 47 D HN 0.713 nan 8.370 nan 0.000 0.460 48 A N 0.903 123.773 122.820 0.082 0.000 1.908 48 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 48 A C 2.055 179.653 177.584 0.023 0.000 1.181 48 A CA 1.699 53.764 52.037 0.046 0.000 0.627 48 A CB -0.587 18.429 19.000 0.026 0.000 0.818 48 A HN 0.249 nan 8.150 nan 0.000 0.445 49 E N -1.556 118.626 120.200 -0.030 0.000 2.106 49 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 49 E C 1.743 178.272 176.600 -0.118 0.000 0.984 49 E CA 1.345 57.678 56.400 -0.113 0.000 0.806 49 E CB -0.283 29.284 29.700 -0.222 0.000 0.750 49 E HN 0.808 nan 8.360 nan 0.000 0.458 50 Y N 0.423 120.726 120.300 0.005 0.000 2.314 50 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 50 Y C 2.294 178.195 175.900 0.002 0.000 1.129 50 Y CA 0.904 59.004 58.100 -0.001 0.000 1.201 50 Y CB -0.354 38.100 38.460 -0.010 0.000 0.999 50 Y HN 0.048 nan 8.280 nan 0.000 0.541 51 A N 0.373 123.281 122.820 0.146 0.000 1.897 51 A HA -0.144 4.175 4.320 -0.000 0.000 0.215 51 A C 2.252 179.871 177.584 0.057 0.000 1.181 51 A CA 1.247 53.337 52.037 0.087 0.000 0.620 51 A CB -0.438 18.601 19.000 0.064 0.000 0.821 51 A HN 0.360 nan 8.150 nan 0.000 0.443 52 R N -0.337 120.186 120.500 0.039 0.000 2.152 52 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 52 R C 2.168 178.482 176.300 0.024 0.000 1.117 52 R CA 1.062 57.175 56.100 0.022 0.000 0.981 52 R CB -0.394 29.910 30.300 0.006 0.000 0.870 52 R HN 0.496 nan 8.270 nan 0.000 0.451 53 A N 0.041 122.881 122.820 0.034 0.000 2.119 53 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 53 A C 1.543 179.159 177.584 0.053 0.000 1.152 53 A CA 1.154 53.215 52.037 0.040 0.000 0.708 53 A CB 0.066 19.094 19.000 0.047 0.000 0.805 53 A HN 0.466 nan 8.150 nan 0.000 0.460 54 G N -2.722 106.113 108.800 0.058 0.000 2.192 54 G HA2 0.219 4.179 3.960 -0.000 0.000 0.193 54 G HA3 0.219 4.179 3.960 -0.000 0.000 0.193 54 G C 0.329 175.263 174.900 0.057 0.000 0.999 54 G CA 0.107 45.238 45.100 0.051 0.000 0.659 54 G HN 1.387 nan 8.290 nan 0.000 0.503 55 A N -0.056 122.812 122.820 0.080 0.000 2.304 55 A HA 0.733 5.053 4.320 -0.000 0.000 0.271 55 A C 0.183 177.791 177.584 0.040 0.000 1.091 55 A CA 0.013 52.088 52.037 0.064 0.000 0.812 55 A CB 0.542 19.602 19.000 0.100 0.000 1.056 55 A HN 0.369 nan 8.150 nan 0.000 0.489 56 E N 0.484 120.689 120.200 0.008 0.000 2.151 56 E HA 0.436 4.786 4.350 -0.000 0.000 0.275 56 E C -1.341 175.245 176.600 -0.024 0.000 0.936 56 E CA -0.311 56.089 56.400 0.000 0.000 0.777 56 E CB 1.546 31.245 29.700 -0.002 0.000 1.108 56 E HN 0.539 nan 8.360 nan 0.000 0.401 57 L N 4.465 125.681 121.223 -0.013 0.000 2.278 57 L HA 0.314 4.653 4.340 -0.000 0.000 0.287 57 L C 0.023 176.877 176.870 -0.027 0.000 1.072 57 L CA -0.437 54.386 54.840 -0.028 0.000 0.819 57 L CB 0.484 42.542 42.059 -0.003 0.000 1.176 57 L HN 0.344 nan 8.230 nan 0.000 0.435 58 V N 0.520 120.407 119.914 -0.045 0.000 3.139 58 V HA 0.919 5.039 4.120 -0.000 0.000 0.310 58 V C 0.269 176.344 176.094 -0.032 0.000 1.260 58 V CA -0.589 61.691 62.300 -0.032 0.000 1.064 58 V CB 1.278 33.080 31.823 -0.036 0.000 1.160 58 V HN 0.599 nan 8.190 nan 0.000 0.470 59 G N -0.780 108.010 108.800 -0.016 0.000 2.522 59 G HA2 0.408 4.368 3.960 -0.000 0.000 0.304 59 G HA3 0.408 4.368 3.960 -0.000 0.000 0.304 59 G C 0.414 175.304 174.900 -0.015 0.000 1.210 59 G CA -0.439 44.657 45.100 -0.006 0.000 0.960 59 G HN 0.891 nan 8.290 nan 0.000 0.497 60 R N -0.076 120.425 120.500 0.002 0.000 2.097 60 R HA -0.136 4.204 4.340 -0.000 0.000 0.236 60 R C 2.266 178.560 176.300 -0.010 0.000 1.135 60 R CA 2.221 58.323 56.100 0.003 0.000 0.934 60 R CB -0.588 29.741 30.300 0.049 0.000 0.846 60 R HN 0.621 nan 8.270 nan 0.000 0.431 61 E N 0.413 120.622 120.200 0.014 0.000 2.110 61 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 61 E C 1.885 178.518 176.600 0.054 0.000 0.988 61 E CA 1.314 57.736 56.400 0.036 0.000 0.804 61 E CB -0.162 29.641 29.700 0.171 0.000 0.745 61 E HN 0.494 nan 8.360 nan 0.000 0.458 62 E N -0.242 119.977 120.200 0.031 0.000 2.150 62 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 62 E C 1.902 178.495 176.600 -0.012 0.000 0.985 62 E CA 0.771 57.184 56.400 0.021 0.000 0.814 62 E CB -0.033 29.672 29.700 0.007 0.000 0.752 62 E HN 0.279 nan 8.360 nan 0.000 0.466 63 A N 0.279 123.059 122.820 -0.067 0.000 1.877 63 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 63 A C 1.656 179.125 177.584 -0.191 0.000 1.186 63 A CA 1.157 53.095 52.037 -0.166 0.000 0.620 63 A CB -1.114 17.727 19.000 -0.265 0.000 0.822 63 A HN 0.455 nan 8.150 nan 0.000 0.443 64 W N -0.035 121.129 121.300 -0.226 0.000 2.611 64 W HA 0.094 4.754 4.660 -0.000 0.000 0.251 64 W C 2.212 178.695 176.519 -0.060 0.000 1.265 64 W CA 0.672 57.893 57.345 -0.206 0.000 1.295 64 W CB -0.080 29.077 29.460 -0.505 0.000 1.129 64 W HN 0.409 nan 8.180 nan 0.000 0.630 65 G N 0.054 108.943 108.800 0.149 0.000 2.744 65 G HA2 0.169 4.128 3.960 -0.000 0.000 0.211 65 G HA3 0.169 4.128 3.960 -0.000 0.000 0.211 65 G C 0.783 175.733 174.900 0.083 0.000 1.143 65 G CA 0.276 45.453 45.100 0.129 0.000 0.788 65 G HN 0.189 nan 8.290 nan 0.000 0.534 66 A N 0.211 123.056 122.820 0.042 0.000 2.386 66 A HA 0.419 4.739 4.320 -0.000 0.000 0.246 66 A C 1.185 178.794 177.584 0.041 0.000 1.089 66 A CA 0.075 52.124 52.037 0.021 0.000 0.790 66 A CB 0.468 19.453 19.000 -0.025 0.000 1.042 66 A HN 0.347 nan 8.150 nan 0.000 0.497 67 E N -0.587 119.634 120.200 0.035 0.000 2.106 67 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 67 E C 0.454 177.074 176.600 0.033 0.000 0.984 67 E CA 1.069 57.494 56.400 0.042 0.000 0.806 67 E CB 0.055 29.777 29.700 0.037 0.000 0.750 67 E HN 0.644 nan 8.360 nan 0.000 0.458 68 M N 1.256 120.861 119.600 0.009 0.000 2.204 68 M HA 0.287 4.766 4.480 -0.000 0.000 0.293 68 M C -1.737 174.539 176.300 -0.039 0.000 0.994 68 M CA -0.489 54.810 55.300 -0.002 0.000 0.925 68 M CB 1.799 34.393 32.600 -0.011 0.000 1.577 68 M HN -0.271 nan 8.290 nan 0.000 0.439 69 V N 5.379 125.256 119.914 -0.062 0.000 2.427 69 V HA 0.529 4.649 4.120 -0.000 0.000 0.286 69 V C -0.593 175.416 176.094 -0.143 0.000 1.034 69 V CA -0.623 61.559 62.300 -0.197 0.000 0.893 69 V CB 1.806 33.388 31.823 -0.401 0.000 0.982 69 V HN 0.678 nan 8.190 nan 0.000 0.452 70 V N 5.822 125.635 119.914 -0.168 0.000 2.350 70 V HA 0.505 4.625 4.120 -0.000 0.000 0.285 70 V C 0.032 176.020 176.094 -0.178 0.000 1.014 70 V CA -0.700 61.541 62.300 -0.098 0.000 0.831 70 V CB 1.252 33.065 31.823 -0.017 0.000 1.000 70 V HN 0.869 nan 8.190 nan 0.000 0.433 71 K N 2.690 122.970 120.400 -0.199 0.000 2.246 71 K HA 0.728 5.047 4.320 -0.000 0.000 0.239 71 K C 0.125 176.645 176.600 -0.133 0.000 1.089 71 K CA -0.748 55.434 56.287 -0.175 0.000 0.892 71 K CB 2.285 34.686 32.500 -0.165 0.000 1.334 71 K HN 0.222 nan 8.250 nan 0.000 0.507 72 V N 0.029 119.914 119.914 -0.049 0.000 2.840 72 V HA 0.103 4.223 4.120 -0.000 0.000 0.234 72 V C 0.145 176.316 176.094 0.127 0.000 1.159 72 V CA 0.733 63.069 62.300 0.059 0.000 1.194 72 V CB 0.180 32.068 31.823 0.109 0.000 0.971 72 V HN 0.475 nan 8.190 nan 0.000 0.494 73 K N 1.668 122.139 120.400 0.118 0.000 2.132 73 K HA 0.350 4.670 4.320 -0.000 0.000 0.241 73 K C 0.026 176.698 176.600 0.119 0.000 1.000 73 K CA -0.520 55.862 56.287 0.158 0.000 0.911 73 K CB 0.644 33.233 32.500 0.147 0.000 1.093 73 K HN 0.402 nan 8.250 nan 0.000 0.460 74 E N 1.365 121.656 120.200 0.152 0.000 2.390 74 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 74 E C -2.402 174.324 176.600 0.210 0.000 1.076 74 E CA -1.858 54.635 56.400 0.155 0.000 0.905 74 E CB -0.354 29.445 29.700 0.164 0.000 0.984 74 E HN 0.112 nan 8.360 nan 0.000 0.427 75 P HA 0.094 nan 4.420 nan 0.000 0.267 75 P C -0.475 177.040 177.300 0.358 0.000 1.205 75 P CA 0.195 63.505 63.100 0.350 0.000 0.765 75 P CB 0.386 32.308 31.700 0.369 0.000 0.828 76 L N 6.304 127.661 121.223 0.223 0.000 2.439 76 L HA 0.261 4.600 4.340 -0.000 0.000 0.259 76 L C -1.127 175.541 176.870 -0.337 0.000 1.129 76 L CA -2.094 52.778 54.840 0.052 0.000 0.803 76 L CB 0.423 42.491 42.059 0.015 0.000 1.161 76 L HN 0.244 nan 8.230 nan 0.000 0.462 77 P HA -0.262 nan 4.420 nan 0.000 0.218 77 P C 1.231 178.023 177.300 -0.847 0.000 1.152 77 P CA 1.314 63.438 63.100 -1.627 0.000 0.857 77 P CB 0.110 31.348 31.700 -0.771 0.000 0.787 78 E N 0.043 120.001 120.200 -0.403 0.000 2.333 78 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 78 E C 1.128 177.633 176.600 -0.159 0.000 1.007 78 E CA 1.055 57.328 56.400 -0.213 0.000 0.845 78 E CB -0.205 29.438 29.700 -0.096 0.000 0.766 78 E HN 0.370 nan 8.360 nan 0.000 0.507 79 E N -1.040 119.090 120.200 -0.117 0.000 2.490 79 E HA -0.013 4.337 4.350 -0.000 0.000 0.209 79 E C 1.061 177.578 176.600 -0.138 0.000 0.971 79 E CA -0.269 56.099 56.400 -0.054 0.000 0.988 79 E CB 0.088 29.839 29.700 0.086 0.000 1.029 79 E HN 0.249 nan 8.360 nan 0.000 0.496 80 Y N 1.195 121.364 120.300 -0.218 0.000 2.271 80 Y HA -0.198 4.351 4.550 -0.001 0.000 0.284 80 Y C 2.441 178.162 175.900 -0.297 0.000 1.189 80 Y CA 1.400 59.382 58.100 -0.197 0.000 1.229 80 Y CB -1.288 37.091 38.460 -0.134 0.000 0.973 80 Y HN 0.137 nan 8.280 nan 0.000 0.537 81 G N -1.421 107.186 108.800 -0.321 0.000 2.443 81 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.219 81 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.219 81 G C 1.286 175.839 174.900 -0.578 0.000 1.131 81 G CA 0.416 45.220 45.100 -0.494 0.000 0.775 81 G HN 0.411 nan 8.290 nan 0.000 0.547 82 F N 0.535 120.264 119.950 -0.368 0.000 2.780 82 F HA 0.355 4.882 4.527 -0.000 0.000 0.299 82 F C 1.098 176.798 175.800 -0.167 0.000 1.146 82 F CA -0.385 57.398 58.000 -0.361 0.000 1.428 82 F CB -0.069 38.428 39.000 -0.837 0.000 1.115 82 F HN -0.108 nan 8.300 nan 0.000 0.583 83 L N 2.893 124.095 121.223 -0.036 0.000 2.455 83 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 83 L C 0.271 177.167 176.870 0.044 0.000 1.174 83 L CA 0.175 55.043 54.840 0.046 0.000 0.869 83 L CB 0.359 42.415 42.059 -0.005 0.000 1.130 83 L HN 0.243 nan 8.230 nan 0.000 0.474 84 R N 1.060 121.609 120.500 0.082 0.000 2.710 84 R HA 0.294 4.634 4.340 -0.000 0.000 0.270 84 R C 0.191 176.530 176.300 0.064 0.000 1.021 84 R CA -0.921 55.215 56.100 0.060 0.000 0.889 84 R CB 1.410 31.754 30.300 0.074 0.000 1.243 84 R HN 0.491 nan 8.270 nan 0.000 0.464 85 E N 1.326 121.552 120.200 0.042 0.000 2.035 85 E HA -0.206 4.144 4.350 -0.000 0.000 0.204 85 E C 1.608 178.248 176.600 0.067 0.000 1.025 85 E CA 2.487 58.911 56.400 0.039 0.000 0.835 85 E CB -0.505 29.204 29.700 0.014 0.000 0.764 85 E HN 0.805 nan 8.360 nan 0.000 0.457 86 G N 0.592 109.432 108.800 0.065 0.000 2.559 86 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.216 86 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.216 86 G C 0.542 175.491 174.900 0.083 0.000 1.126 86 G CA 0.063 45.207 45.100 0.074 0.000 0.778 86 G HN 0.223 nan 8.290 nan 0.000 0.543 87 L N 1.107 122.389 121.223 0.097 0.000 2.410 87 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 87 L C -0.151 176.777 176.870 0.097 0.000 1.152 87 L CA -0.826 54.079 54.840 0.110 0.000 0.855 87 L CB 0.995 43.151 42.059 0.161 0.000 1.129 87 L HN 0.068 nan 8.230 nan 0.000 0.463 88 I N 5.888 126.499 120.570 0.068 0.000 2.354 88 I HA 0.424 4.593 4.170 -0.000 0.000 0.286 88 I C -1.393 174.756 176.117 0.053 0.000 1.007 88 I CA -0.493 60.830 61.300 0.038 0.000 1.167 88 I CB 1.255 39.243 38.000 -0.020 0.000 1.320 88 I HN 0.607 nan 8.210 nan 0.000 0.458 89 L N 8.301 129.571 121.223 0.078 0.000 2.264 89 L HA 0.585 4.925 4.340 -0.000 0.000 0.289 89 L C -1.649 175.287 176.870 0.111 0.000 1.044 89 L CA -0.051 54.842 54.840 0.089 0.000 0.807 89 L CB 0.923 43.065 42.059 0.138 0.000 1.192 89 L HN 0.602 nan 8.230 nan 0.000 0.425 90 F N 5.338 125.207 119.950 -0.136 0.000 2.403 90 F HA 0.731 5.258 4.527 -0.001 0.000 0.355 90 F C -0.102 175.407 175.800 -0.486 0.000 1.119 90 F CA -0.191 57.685 58.000 -0.207 0.000 1.007 90 F CB 1.096 40.069 39.000 -0.045 0.000 1.194 90 F HN 0.684 nan 8.300 nan 0.000 0.443 91 T N 3.980 117.991 114.554 -0.904 0.000 2.663 91 T HA 0.314 4.664 4.350 -0.000 0.000 0.305 91 T C -1.937 172.037 174.700 -1.209 0.000 1.660 91 T CA -0.438 60.825 62.100 -1.395 0.000 0.976 91 T CB 0.246 68.812 68.868 -0.504 0.000 1.705 91 T HN 0.109 nan 8.240 nan 0.000 0.494 92 Y N 2.365 122.222 120.300 -0.738 0.000 2.480 92 Y HA 0.380 4.930 4.550 -0.000 0.000 0.341 92 Y C 1.242 176.920 175.900 -0.369 0.000 1.031 92 Y CA -0.387 57.437 58.100 -0.459 0.000 1.295 92 Y CB 0.384 38.710 38.460 -0.224 0.000 1.162 92 Y HN 0.456 nan 8.280 nan 0.000 0.523 93 L N 1.697 122.793 121.223 -0.212 0.000 2.221 93 L HA 0.022 4.362 4.340 -0.000 0.000 0.202 93 L C 0.309 177.176 176.870 -0.005 0.000 1.074 93 L CA 0.152 54.937 54.840 -0.091 0.000 0.795 93 L CB -0.218 41.798 42.059 -0.073 0.000 0.960 93 L HN 0.773 nan 8.230 nan 0.000 0.458 94 H N -0.509 118.577 119.070 0.027 0.000 2.506 94 H HA -0.183 4.372 4.556 -0.000 0.000 0.323 94 H C 1.108 176.458 175.328 0.037 0.000 1.076 94 H CA -0.090 55.964 56.048 0.010 0.000 1.108 94 H CB -1.514 28.253 29.762 0.008 0.000 1.569 94 H HN 0.257 nan 8.280 nan 0.000 0.399 95 L N -0.459 120.830 121.223 0.110 0.000 2.027 95 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 95 L C 2.760 179.749 176.870 0.197 0.000 1.074 95 L CA 1.162 56.101 54.840 0.166 0.000 0.745 95 L CB -0.526 41.620 42.059 0.144 0.000 0.898 95 L HN 0.640 nan 8.230 nan 0.000 0.433 96 A N 0.372 123.179 122.820 -0.023 0.000 2.042 96 A HA -0.206 4.114 4.320 -0.000 0.000 0.222 96 A C 2.143 179.680 177.584 -0.079 0.000 1.167 96 A CA 1.949 53.801 52.037 -0.308 0.000 0.649 96 A CB -0.596 18.265 19.000 -0.232 0.000 0.809 96 A HN 0.439 nan 8.150 nan 0.000 0.457 97 A N -1.695 121.183 122.820 0.097 0.000 2.415 97 A HA 0.384 4.704 4.320 -0.000 0.000 0.248 97 A C 0.353 178.060 177.584 0.204 0.000 1.299 97 A CA 0.584 52.698 52.037 0.128 0.000 0.899 97 A CB 0.082 19.115 19.000 0.054 0.000 0.997 97 A HN 0.285 nan 8.150 nan 0.000 0.506 98 D N -0.595 120.007 120.400 0.337 0.000 2.752 98 D HA 0.098 4.737 4.640 -0.000 0.000 0.242 98 D C 0.747 177.158 176.300 0.185 0.000 1.295 98 D CA -0.343 53.798 54.000 0.236 0.000 0.846 98 D CB 0.158 41.066 40.800 0.180 0.000 1.454 98 D HN 0.213 nan 8.370 nan 0.000 0.535 99 R N 1.102 121.585 120.500 -0.029 0.000 2.105 99 R HA -0.083 4.257 4.340 -0.000 0.000 0.239 99 R C 1.993 178.103 176.300 -0.318 0.000 1.135 99 R CA 2.126 57.815 56.100 -0.684 0.000 0.967 99 R CB -0.192 29.498 30.300 -1.017 0.000 0.861 99 R HN 0.365 nan 8.270 nan 0.000 0.442 100 G N 1.082 109.807 108.800 -0.126 0.000 2.469 100 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.219 100 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.219 100 G C 1.248 176.094 174.900 -0.090 0.000 1.150 100 G CA 0.982 46.059 45.100 -0.039 0.000 0.763 100 G HN 0.353 nan 8.290 nan 0.000 0.561 101 L N 0.722 121.900 121.223 -0.075 0.000 2.044 101 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 101 L C 2.859 179.595 176.870 -0.224 0.000 1.075 101 L CA 2.668 57.351 54.840 -0.262 0.000 0.747 101 L CB -1.086 40.959 42.059 -0.024 0.000 0.903 101 L HN 0.161 nan 8.230 nan 0.000 0.435 102 T N -0.097 114.411 114.554 -0.077 0.000 2.737 102 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 102 T C 1.645 176.294 174.700 -0.085 0.000 1.040 102 T CA 1.938 64.029 62.100 -0.014 0.000 1.142 102 T CB -0.333 68.624 68.868 0.148 0.000 0.861 102 T HN 0.522 nan 8.240 nan 0.000 0.456 103 E N 0.999 121.105 120.200 -0.156 0.000 2.152 103 E HA 0.063 4.413 4.350 -0.000 0.000 0.192 103 E C 2.585 179.096 176.600 -0.149 0.000 0.983 103 E CA 0.767 57.083 56.400 -0.139 0.000 0.818 103 E CB -0.177 29.430 29.700 -0.154 0.000 0.758 103 E HN 0.510 nan 8.360 nan 0.000 0.467 104 A N 1.162 123.836 122.820 -0.243 0.000 1.930 104 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 104 A C 2.141 179.591 177.584 -0.223 0.000 1.175 104 A CA 1.098 52.953 52.037 -0.304 0.000 0.627 104 A CB -0.306 18.260 19.000 -0.724 0.000 0.815 104 A HN 0.108 nan 8.150 nan 0.000 0.443 105 M N -0.885 118.596 119.600 -0.197 0.000 2.193 105 M HA 0.019 4.499 4.480 -0.000 0.000 0.265 105 M C 2.099 178.371 176.300 -0.048 0.000 1.071 105 M CA 1.033 56.274 55.300 -0.098 0.000 1.140 105 M CB -0.345 32.220 32.600 -0.059 0.000 1.369 105 M HN 0.359 nan 8.290 nan 0.000 0.423 106 L N -0.344 120.853 121.223 -0.044 0.000 2.017 106 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 106 L C 2.593 179.443 176.870 -0.033 0.000 1.073 106 L CA 1.435 56.263 54.840 -0.021 0.000 0.745 106 L CB -0.500 41.553 42.059 -0.010 0.000 0.894 106 L HN 0.261 nan 8.230 nan 0.000 0.432 107 R N -0.450 120.020 120.500 -0.050 0.000 2.148 107 R HA -0.126 4.213 4.340 -0.000 0.000 0.227 107 R C 2.509 178.784 176.300 -0.043 0.000 1.103 107 R CA 1.513 57.585 56.100 -0.047 0.000 0.983 107 R CB -0.329 29.938 30.300 -0.055 0.000 0.874 107 R HN 0.466 nan 8.270 nan 0.000 0.451 108 S N -0.871 114.801 115.700 -0.046 0.000 2.436 108 S HA 0.019 4.489 4.470 -0.000 0.000 0.228 108 S C 1.618 176.208 174.600 -0.017 0.000 1.014 108 S CA 0.828 59.008 58.200 -0.033 0.000 0.950 108 S CB 0.305 63.484 63.200 -0.036 0.000 0.784 108 S HN 0.498 nan 8.310 nan 0.000 0.504 109 G N 0.375 109.165 108.800 -0.018 0.000 2.176 109 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 109 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 109 G C 0.245 175.154 174.900 0.015 0.000 0.979 109 G CA 0.184 45.272 45.100 -0.020 0.000 0.641 109 G HN 1.096 nan 8.290 nan 0.000 0.530 110 V N 1.541 121.478 119.914 0.038 0.000 2.999 110 V HA 0.579 4.698 4.120 -0.000 0.000 0.307 110 V C 1.145 177.307 176.094 0.114 0.000 1.084 110 V CA 1.299 63.647 62.300 0.080 0.000 1.155 110 V CB 1.524 33.397 31.823 0.083 0.000 0.975 110 V HN 1.164 nan 8.190 nan 0.000 0.490 111 T N 4.396 119.037 114.554 0.145 0.000 2.801 111 T HA 0.663 5.012 4.350 -0.000 0.000 0.306 111 T C -0.090 174.656 174.700 0.075 0.000 1.020 111 T CA 0.081 62.277 62.100 0.159 0.000 0.948 111 T CB 0.099 69.069 68.868 0.170 0.000 0.962 111 T HN 1.177 nan 8.240 nan 0.000 0.465 112 G N 4.021 112.863 108.800 0.070 0.000 2.356 112 G HA2 0.673 4.633 3.960 -0.000 0.000 0.322 112 G HA3 0.673 4.633 3.960 -0.000 0.000 0.322 112 G C -0.704 174.213 174.900 0.029 0.000 1.125 112 G CA -0.886 44.244 45.100 0.051 0.000 0.885 112 G HN 0.866 nan 8.290 nan 0.000 0.467 113 I N 1.675 122.270 120.570 0.042 0.000 2.439 113 I HA 0.436 4.606 4.170 -0.000 0.000 0.285 113 I C 0.360 176.559 176.117 0.136 0.000 1.021 113 I CA -0.852 60.485 61.300 0.062 0.000 1.091 113 I CB 2.111 40.072 38.000 -0.066 0.000 1.242 113 I HN 0.545 nan 8.210 nan 0.000 0.439 114 A N 5.132 127.977 122.820 0.042 0.000 2.289 114 A HA 0.414 4.734 4.320 -0.000 0.000 0.298 114 A C 0.290 177.907 177.584 0.054 0.000 1.208 114 A CA -0.252 51.755 52.037 -0.051 0.000 0.845 114 A CB 0.229 19.164 19.000 -0.110 0.000 1.125 114 A HN 0.674 nan 8.150 nan 0.000 0.517 115 Y N 1.507 121.721 120.300 -0.142 0.000 2.165 115 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 115 Y C 2.508 178.388 175.900 -0.034 0.000 1.155 115 Y CA 1.911 59.869 58.100 -0.237 0.000 1.164 115 Y CB -0.298 37.736 38.460 -0.710 0.000 0.978 115 Y HN 0.838 nan 8.280 nan 0.000 0.513 116 E N 0.315 120.654 120.200 0.232 0.000 2.478 116 E HA -0.106 4.243 4.350 -0.000 0.000 0.198 116 E C 1.054 177.691 176.600 0.062 0.000 1.046 116 E CA 1.492 57.987 56.400 0.160 0.000 0.870 116 E CB -0.794 28.960 29.700 0.091 0.000 0.818 116 E HN 0.549 nan 8.360 nan 0.000 0.527 117 T N -2.051 112.516 114.554 0.022 0.000 3.085 117 T HA 0.285 4.634 4.350 -0.000 0.000 0.264 117 T C 0.548 175.291 174.700 0.070 0.000 1.019 117 T CA -0.416 61.702 62.100 0.030 0.000 0.910 117 T CB 0.138 68.934 68.868 -0.120 0.000 1.059 117 T HN -0.070 nan 8.240 nan 0.000 0.542 118 V N 2.209 122.150 119.914 0.045 0.000 2.521 118 V HA 0.372 4.492 4.120 -0.000 0.000 0.286 118 V C -0.059 176.049 176.094 0.023 0.000 1.034 118 V CA -0.062 62.236 62.300 -0.003 0.000 1.045 118 V CB 0.900 32.656 31.823 -0.111 0.000 0.974 118 V HN 0.587 nan 8.190 nan 0.000 0.480 119 Q N 4.024 123.843 119.800 0.033 0.000 2.331 119 Q HA 0.581 4.921 4.340 -0.000 0.000 0.272 119 Q C -1.267 174.762 176.000 0.049 0.000 1.062 119 Q CA -0.700 55.131 55.803 0.047 0.000 0.806 119 Q CB 2.030 30.800 28.738 0.055 0.000 1.312 119 Q HN 0.680 nan 8.270 nan 0.000 0.431 120 L N 4.299 125.554 121.223 0.052 0.000 2.468 120 L HA 0.324 4.664 4.340 -0.000 0.000 0.254 120 L C -1.612 175.281 176.870 0.038 0.000 1.171 120 L CA -1.786 53.085 54.840 0.052 0.000 0.809 120 L CB 0.349 42.440 42.059 0.053 0.000 1.155 120 L HN 0.643 nan 8.230 nan 0.000 0.473 121 P HA -0.189 nan 4.420 nan 0.000 0.215 121 P C 0.752 178.063 177.300 0.018 0.000 1.157 121 P CA 1.201 64.316 63.100 0.024 0.000 0.868 121 P CB -0.008 31.704 31.700 0.021 0.000 0.788 122 D N -1.205 119.205 120.400 0.017 0.000 2.392 122 D HA -0.036 4.604 4.640 -0.000 0.000 0.228 122 D C 1.340 177.648 176.300 0.013 0.000 1.003 122 D CA 1.094 55.101 54.000 0.011 0.000 0.917 122 D CB -0.935 39.868 40.800 0.005 0.000 0.890 122 D HN 0.298 nan 8.370 nan 0.000 0.532 123 G N 0.279 109.091 108.800 0.020 0.000 2.175 123 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 123 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 123 G C 0.454 175.371 174.900 0.029 0.000 0.982 123 G CA 0.549 45.663 45.100 0.022 0.000 0.641 123 G HN 0.813 nan 8.290 nan 0.000 0.527 124 T N -0.605 113.967 114.554 0.030 0.000 2.910 124 T HA 0.633 4.983 4.350 -0.000 0.000 0.293 124 T C 0.452 175.181 174.700 0.048 0.000 1.015 124 T CA -0.574 61.547 62.100 0.036 0.000 1.094 124 T CB 1.394 70.281 68.868 0.032 0.000 0.968 124 T HN 0.640 nan 8.240 nan 0.000 0.521 125 L N 4.944 126.199 121.223 0.054 0.000 2.353 125 L HA 0.310 4.650 4.340 -0.000 0.000 0.269 125 L C -1.188 175.723 176.870 0.068 0.000 1.085 125 L CA -2.202 52.676 54.840 0.064 0.000 0.938 125 L CB 0.994 43.098 42.059 0.074 0.000 1.312 125 L HN 0.563 nan 8.230 nan 0.000 0.429 126 P HA -0.203 nan 4.420 nan 0.000 0.217 126 P C 1.175 178.517 177.300 0.070 0.000 1.148 126 P CA 1.421 64.570 63.100 0.081 0.000 0.828 126 P CB 0.412 32.186 31.700 0.124 0.000 0.783 127 L N -2.046 119.204 121.223 0.045 0.000 2.592 127 L HA 0.090 4.430 4.340 -0.000 0.000 0.227 127 L C 2.139 179.072 176.870 0.105 0.000 1.127 127 L CA 0.059 54.890 54.840 -0.016 0.000 0.884 127 L CB -0.274 41.690 42.059 -0.159 0.000 1.065 127 L HN -0.006 nan 8.230 nan 0.000 0.457 128 L N -1.682 119.630 121.223 0.148 0.000 2.642 128 L HA 0.142 4.482 4.340 -0.000 0.000 0.233 128 L C 2.004 178.946 176.870 0.120 0.000 1.077 128 L CA 0.879 55.836 54.840 0.194 0.000 0.879 128 L CB 0.297 42.456 42.059 0.165 0.000 1.151 128 L HN -0.156 nan 8.230 nan 0.000 0.495 129 V N 1.361 121.330 119.914 0.090 0.000 2.332 129 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 129 V C -0.266 175.870 176.094 0.071 0.000 1.055 129 V CA 2.185 64.528 62.300 0.070 0.000 1.038 129 V CB -1.651 30.207 31.823 0.059 0.000 0.651 129 V HN 0.310 nan 8.190 nan 0.000 0.450 130 P HA -0.177 nan 4.420 nan 0.000 0.216 130 P C 1.931 179.280 177.300 0.081 0.000 1.150 130 P CA 1.551 64.695 63.100 0.073 0.000 0.843 130 P CB -0.114 31.626 31.700 0.067 0.000 0.787 131 M N -1.342 118.315 119.600 0.096 0.000 2.200 131 M HA -0.052 4.428 4.480 -0.000 0.000 0.265 131 M C 2.083 178.419 176.300 0.060 0.000 1.066 131 M CA 1.626 56.975 55.300 0.081 0.000 1.127 131 M CB -1.849 30.795 32.600 0.073 0.000 1.379 131 M HN -0.117 nan 8.290 nan 0.000 0.420 132 S N 0.500 116.234 115.700 0.057 0.000 2.382 132 S HA -0.142 4.327 4.470 -0.000 0.000 0.228 132 S C 1.830 176.462 174.600 0.054 0.000 1.027 132 S CA 1.163 59.393 58.200 0.050 0.000 0.991 132 S CB -0.202 63.027 63.200 0.048 0.000 0.823 132 S HN 0.510 nan 8.310 nan 0.000 0.469 133 E N 0.536 120.771 120.200 0.058 0.000 2.051 133 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 133 E C 2.318 178.954 176.600 0.059 0.000 0.991 133 E CA 1.596 58.031 56.400 0.059 0.000 0.799 133 E CB -0.282 29.453 29.700 0.058 0.000 0.748 133 E HN 0.543 nan 8.360 nan 0.000 0.449 134 V N -1.232 118.719 119.914 0.062 0.000 2.719 134 V HA 0.024 4.143 4.120 -0.000 0.000 0.252 134 V C 2.104 178.234 176.094 0.059 0.000 1.065 134 V CA 1.369 63.706 62.300 0.062 0.000 1.086 134 V CB -0.273 31.591 31.823 0.069 0.000 0.700 134 V HN 0.194 nan 8.190 nan 0.000 0.467 135 A N 1.545 124.400 122.820 0.058 0.000 1.873 135 A HA 0.075 4.394 4.320 -0.000 0.000 0.215 135 A C 2.428 180.045 177.584 0.054 0.000 1.186 135 A CA 1.948 54.020 52.037 0.058 0.000 0.616 135 A CB -1.610 17.421 19.000 0.052 0.000 0.823 135 A HN 0.716 nan 8.150 nan 0.000 0.442 136 G N -0.316 108.516 108.800 0.052 0.000 2.476 136 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.218 136 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.218 136 G C 1.653 176.581 174.900 0.047 0.000 1.164 136 G CA 0.955 46.086 45.100 0.051 0.000 0.768 136 G HN 0.419 nan 8.290 nan 0.000 0.560 137 R N -0.361 120.168 120.500 0.049 0.000 2.120 137 R HA 0.087 4.426 4.340 -0.000 0.000 0.234 137 R C 2.510 178.830 176.300 0.034 0.000 1.123 137 R CA 0.706 56.832 56.100 0.043 0.000 0.975 137 R CB -0.611 29.716 30.300 0.045 0.000 0.866 137 R HN 0.335 nan 8.270 nan 0.000 0.446 138 M N 0.086 119.709 119.600 0.039 0.000 2.254 138 M HA 0.028 4.508 4.480 -0.000 0.000 0.265 138 M C 2.270 178.582 176.300 0.019 0.000 1.066 138 M CA 1.047 56.367 55.300 0.033 0.000 1.123 138 M CB -1.002 31.628 32.600 0.051 0.000 1.388 138 M HN 0.073 nan 8.290 nan 0.000 0.425 139 A N 2.017 124.852 122.820 0.025 0.000 1.863 139 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 139 A C -0.253 177.327 177.584 -0.008 0.000 1.233 139 A CA 2.299 54.344 52.037 0.014 0.000 0.655 139 A CB -2.384 16.631 19.000 0.024 0.000 0.839 139 A HN 0.363 nan 8.150 nan 0.000 0.454 140 P HA -0.188 nan 4.420 nan 0.000 0.220 140 P C 1.500 178.790 177.300 -0.018 0.000 1.148 140 P CA 1.683 64.774 63.100 -0.014 0.000 0.803 140 P CB -0.169 31.523 31.700 -0.014 0.000 0.782 141 Q N 0.269 120.060 119.800 -0.015 0.000 2.046 141 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 141 Q C 2.038 178.016 176.000 -0.037 0.000 0.975 141 Q CA 1.612 57.403 55.803 -0.021 0.000 0.836 141 Q CB -0.356 28.376 28.738 -0.009 0.000 0.896 141 Q HN 0.019 nan 8.270 nan 0.000 0.428 142 V N 0.259 120.140 119.914 -0.054 0.000 2.453 142 V HA -0.113 4.007 4.120 -0.000 0.000 0.247 142 V C 2.233 178.324 176.094 -0.005 0.000 1.048 142 V CA 1.622 63.866 62.300 -0.093 0.000 1.049 142 V CB -0.884 30.759 31.823 -0.299 0.000 0.672 142 V HN 0.604 nan 8.190 nan 0.000 0.457 143 G N -0.023 108.760 108.800 -0.027 0.000 2.421 143 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.216 143 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.216 143 G C 1.813 176.733 174.900 0.034 0.000 1.171 143 G CA 1.082 46.190 45.100 0.014 0.000 0.775 143 G HN 0.571 nan 8.290 nan 0.000 0.543 144 A N 0.521 123.339 122.820 -0.004 0.000 1.884 144 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 144 A C 2.318 179.879 177.584 -0.039 0.000 1.197 144 A CA 2.390 54.416 52.037 -0.019 0.000 0.637 144 A CB -0.845 18.137 19.000 -0.029 0.000 0.827 144 A HN 0.489 nan 8.150 nan 0.000 0.450 145 Q N -1.497 118.259 119.800 -0.075 0.000 2.062 145 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 145 Q C 1.733 177.570 176.000 -0.271 0.000 0.996 145 Q CA 2.285 57.973 55.803 -0.190 0.000 0.859 145 Q CB -0.293 28.289 28.738 -0.260 0.000 0.920 145 Q HN 0.634 nan 8.270 nan 0.000 0.415 146 F N 0.150 120.045 119.950 -0.092 0.000 2.604 146 F HA -0.026 4.501 4.527 -0.001 0.000 0.298 146 F C 1.759 177.535 175.800 -0.041 0.000 1.131 146 F CA 0.501 58.465 58.000 -0.061 0.000 1.457 146 F CB 0.128 39.084 39.000 -0.074 0.000 1.095 146 F HN 0.115 nan 8.300 nan 0.000 0.574 147 L N -0.549 120.715 121.223 0.069 0.000 2.395 147 L HA -0.039 4.300 4.340 -0.000 0.000 0.218 147 L C 0.679 177.552 176.870 0.005 0.000 1.130 147 L CA 0.391 55.253 54.840 0.037 0.000 0.826 147 L CB -0.335 41.733 42.059 0.014 0.000 0.941 147 L HN -0.011 nan 8.230 nan 0.000 0.451 148 E N 0.235 120.417 120.200 -0.031 0.000 2.376 148 E HA -0.114 4.236 4.350 -0.000 0.000 0.266 148 E C 0.776 177.360 176.600 -0.027 0.000 1.009 148 E CA -0.183 56.190 56.400 -0.045 0.000 0.902 148 E CB 1.162 30.811 29.700 -0.087 0.000 0.972 148 E HN -0.051 nan 8.360 nan 0.000 0.439 149 K N 5.186 125.577 120.400 -0.015 0.000 2.044 149 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 149 K C -1.054 175.543 176.600 -0.004 0.000 1.049 149 K CA 1.829 58.115 56.287 -0.003 0.000 0.927 149 K CB -1.067 31.431 32.500 -0.003 0.000 0.713 149 K HN 0.319 nan 8.250 nan 0.000 0.443 150 P HA -0.184 nan 4.420 nan 0.000 0.218 150 P C 0.119 177.408 177.300 -0.019 0.000 1.146 150 P CA 1.496 64.583 63.100 -0.023 0.000 0.820 150 P CB 0.052 31.728 31.700 -0.040 0.000 0.778 151 K N -2.010 118.371 120.400 -0.033 0.000 2.397 151 K HA 0.310 4.630 4.320 -0.000 0.000 0.202 151 K C 1.189 177.851 176.600 0.103 0.000 1.022 151 K CA 0.672 56.957 56.287 -0.004 0.000 1.141 151 K CB -0.056 32.336 32.500 -0.180 0.000 0.857 151 K HN 0.177 nan 8.250 nan 0.000 0.514 152 G N 1.132 109.973 108.800 0.068 0.000 2.157 152 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 152 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 152 G C 0.509 175.454 174.900 0.076 0.000 0.979 152 G CA 0.007 45.154 45.100 0.078 0.000 0.650 152 G HN 0.527 nan 8.290 nan 0.000 0.529 153 G N -1.094 107.749 108.800 0.071 0.000 2.580 153 G HA2 0.483 4.443 3.960 -0.000 0.000 0.278 153 G HA3 0.483 4.443 3.960 -0.000 0.000 0.278 153 G C 0.833 175.752 174.900 0.032 0.000 1.212 153 G CA 0.283 45.419 45.100 0.061 0.000 0.939 153 G HN 0.432 nan 8.290 nan 0.000 0.513 154 R N -0.522 119.992 120.500 0.024 0.000 2.293 154 R HA 0.005 4.345 4.340 -0.000 0.000 0.219 154 R C 1.674 177.979 176.300 0.009 0.000 1.091 154 R CA 1.132 57.240 56.100 0.014 0.000 1.004 154 R CB -0.486 29.820 30.300 0.010 0.000 0.865 154 R HN 1.157 nan 8.270 nan 0.000 0.469 155 G N 0.329 109.133 108.800 0.007 0.000 2.160 155 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 155 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 155 G C -0.082 174.815 174.900 -0.005 0.000 1.022 155 G CA 0.315 45.414 45.100 -0.001 0.000 0.741 155 G HN 0.392 nan 8.290 nan 0.000 0.508 156 V N -2.659 117.252 119.914 -0.005 0.000 2.881 156 V HA 0.909 5.029 4.120 -0.000 0.000 0.316 156 V C 0.281 176.368 176.094 -0.012 0.000 1.070 156 V CA -1.728 60.568 62.300 -0.008 0.000 0.976 156 V CB 2.133 33.952 31.823 -0.006 0.000 1.038 156 V HN 0.701 nan 8.190 nan 0.000 0.446 157 L N 2.965 124.180 121.223 -0.014 0.000 2.272 157 L HA 0.494 4.834 4.340 -0.000 0.000 0.289 157 L C 0.834 177.694 176.870 -0.017 0.000 1.032 157 L CA -0.042 54.787 54.840 -0.017 0.000 0.810 157 L CB 0.980 43.028 42.059 -0.017 0.000 1.205 157 L HN 0.804 nan 8.230 nan 0.000 0.422 158 L N 4.090 125.302 121.223 -0.019 0.000 2.021 158 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 158 L C 1.776 178.632 176.870 -0.023 0.000 1.074 158 L CA 1.869 56.696 54.840 -0.021 0.000 0.760 158 L CB -0.662 41.383 42.059 -0.024 0.000 0.889 158 L HN 0.929 nan 8.230 nan 0.000 0.433 159 G N -1.658 107.129 108.800 -0.022 0.000 3.042 159 G HA2 0.372 4.331 3.960 -0.000 0.000 0.212 159 G HA3 0.372 4.331 3.960 -0.000 0.000 0.212 159 G C 0.955 175.843 174.900 -0.020 0.000 1.166 159 G CA 0.436 45.522 45.100 -0.023 0.000 0.767 159 G HN 0.596 nan 8.290 nan 0.000 0.546 160 G N -0.655 108.134 108.800 -0.018 0.000 2.578 160 G HA2 0.027 3.987 3.960 -0.000 0.000 0.275 160 G HA3 0.027 3.987 3.960 -0.000 0.000 0.275 160 G C 0.092 174.983 174.900 -0.015 0.000 1.271 160 G CA 1.076 46.166 45.100 -0.016 0.000 0.941 160 G HN 1.509 nan 8.290 nan 0.000 0.564 161 V N -4.485 115.420 119.914 -0.014 0.000 3.206 161 V HA 0.770 4.890 4.120 -0.000 0.000 0.305 161 V C -2.753 173.334 176.094 -0.012 0.000 1.257 161 V CA -1.807 60.485 62.300 -0.013 0.000 1.057 161 V CB 1.537 33.353 31.823 -0.011 0.000 1.075 161 V HN 0.791 nan 8.190 nan 0.000 0.443 162 P HA 0.354 nan 4.420 nan 0.000 0.258 162 P C 0.934 178.228 177.300 -0.010 0.000 1.187 162 P CA 1.975 65.069 63.100 -0.010 0.000 0.767 162 P CB 0.375 32.070 31.700 -0.009 0.000 0.770 163 G N 1.706 110.499 108.800 -0.011 0.000 2.284 163 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 163 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 163 G C -0.100 174.793 174.900 -0.011 0.000 1.009 163 G CA -0.231 44.863 45.100 -0.010 0.000 0.625 163 G HN 0.529 nan 8.290 nan 0.000 0.501 164 V N 2.117 122.024 119.914 -0.012 0.000 2.417 164 V HA 0.780 4.900 4.120 -0.000 0.000 0.291 164 V C 0.881 176.966 176.094 -0.015 0.000 1.024 164 V CA -0.373 61.919 62.300 -0.013 0.000 0.861 164 V CB 1.286 33.102 31.823 -0.012 0.000 0.985 164 V HN 1.198 nan 8.190 nan 0.000 0.436 165 A N 8.340 131.151 122.820 -0.016 0.000 2.498 165 A HA 0.511 4.831 4.320 -0.000 0.000 0.239 165 A C -1.640 175.932 177.584 -0.019 0.000 1.068 165 A CA -0.629 51.397 52.037 -0.019 0.000 0.766 165 A CB -0.271 18.716 19.000 -0.022 0.000 1.003 165 A HN 0.697 nan 8.150 nan 0.000 0.497 166 P HA 0.390 nan 4.420 nan 0.000 0.274 166 P C -0.140 177.146 177.300 -0.022 0.000 1.256 166 P CA 0.005 63.092 63.100 -0.023 0.000 0.795 166 P CB 0.815 32.499 31.700 -0.027 0.000 1.038 167 A N 0.670 123.477 122.820 -0.021 0.000 2.257 167 A HA 0.457 4.776 4.320 -0.000 0.000 0.289 167 A C 0.235 177.807 177.584 -0.021 0.000 1.095 167 A CA -0.382 51.645 52.037 -0.017 0.000 0.836 167 A CB 0.025 19.017 19.000 -0.014 0.000 1.111 167 A HN 0.513 nan 8.150 nan 0.000 0.497 168 S N -0.166 115.526 115.700 -0.013 0.000 2.429 168 S HA 0.531 5.001 4.470 -0.000 0.000 0.302 168 S C -0.877 173.714 174.600 -0.015 0.000 1.115 168 S CA -0.505 57.687 58.200 -0.013 0.000 1.095 168 S CB 0.209 63.412 63.200 0.005 0.000 0.987 168 S HN 0.707 nan 8.310 nan 0.000 0.474 169 V N 6.071 125.969 119.914 -0.026 0.000 2.384 169 V HA 0.492 4.611 4.120 -0.000 0.000 0.287 169 V C -0.434 175.642 176.094 -0.029 0.000 1.020 169 V CA -0.685 61.597 62.300 -0.030 0.000 0.850 169 V CB 1.600 33.399 31.823 -0.040 0.000 0.987 169 V HN 0.748 nan 8.190 nan 0.000 0.436 170 V N 6.657 126.558 119.914 -0.021 0.000 2.384 170 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 170 V C -0.190 175.894 176.094 -0.016 0.000 1.020 170 V CA -0.378 61.913 62.300 -0.016 0.000 0.850 170 V CB 1.726 33.544 31.823 -0.008 0.000 0.987 170 V HN 0.691 nan 8.190 nan 0.000 0.436 171 I N 5.911 126.473 120.570 -0.014 0.000 2.355 171 I HA 0.374 4.543 4.170 -0.000 0.000 0.288 171 I C -0.374 175.747 176.117 0.006 0.000 0.999 171 I CA -0.394 60.903 61.300 -0.005 0.000 1.163 171 I CB 1.483 39.480 38.000 -0.005 0.000 1.316 171 I HN 0.370 nan 8.210 nan 0.000 0.454 172 L N 7.066 128.293 121.223 0.008 0.000 2.312 172 L HA 0.592 4.932 4.340 -0.000 0.000 0.287 172 L C 0.539 177.422 176.870 0.021 0.000 1.091 172 L CA -0.229 54.619 54.840 0.013 0.000 0.846 172 L CB 0.237 42.301 42.059 0.008 0.000 1.219 172 L HN 0.913 nan 8.230 nan 0.000 0.439 173 G N 1.801 110.618 108.800 0.028 0.000 3.226 173 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 173 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 173 G C 0.096 175.025 174.900 0.048 0.000 1.207 173 G CA -0.499 44.622 45.100 0.036 0.000 0.877 173 G HN 0.746 nan 8.290 nan 0.000 0.585 174 G N 0.556 109.390 108.800 0.057 0.000 3.523 174 G HA2 0.619 4.579 3.960 -0.000 0.000 0.270 174 G HA3 0.619 4.579 3.960 -0.000 0.000 0.270 174 G C 1.044 175.993 174.900 0.082 0.000 1.134 174 G CA 1.029 46.176 45.100 0.079 0.000 0.825 174 G HN 1.294 nan 8.290 nan 0.000 0.534 175 G N 0.070 108.908 108.800 0.063 0.000 2.485 175 G HA2 0.286 4.246 3.960 -0.000 0.000 0.260 175 G HA3 0.286 4.246 3.960 -0.000 0.000 0.260 175 G C 1.255 176.195 174.900 0.066 0.000 1.459 175 G CA 0.678 45.812 45.100 0.056 0.000 1.060 175 G HN 0.086 nan 8.290 nan 0.000 0.546 176 T N -0.311 114.276 114.554 0.056 0.000 2.635 176 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 176 T C 2.547 177.287 174.700 0.065 0.000 1.040 176 T CA 1.720 63.856 62.100 0.060 0.000 1.156 176 T CB -0.406 68.492 68.868 0.051 0.000 0.863 176 T HN 0.135 nan 8.240 nan 0.000 0.430 177 V N 1.420 121.367 119.914 0.056 0.000 2.261 177 V HA -0.106 4.014 4.120 -0.000 0.000 0.246 177 V C 2.925 179.054 176.094 0.059 0.000 1.047 177 V CA 2.038 64.370 62.300 0.054 0.000 1.015 177 V CB -1.470 30.380 31.823 0.045 0.000 0.642 177 V HN 0.618 nan 8.190 nan 0.000 0.446 178 G N -0.647 108.188 108.800 0.059 0.000 2.422 178 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.218 178 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.218 178 G C 1.681 176.632 174.900 0.086 0.000 1.146 178 G CA 1.517 46.653 45.100 0.061 0.000 0.769 178 G HN 0.477 nan 8.290 nan 0.000 0.547 179 T N 0.887 115.511 114.554 0.116 0.000 2.821 179 T HA -0.089 4.260 4.350 -0.000 0.000 0.267 179 T C 2.254 177.062 174.700 0.180 0.000 1.046 179 T CA 1.402 63.609 62.100 0.179 0.000 1.139 179 T CB -0.253 68.717 68.868 0.171 0.000 0.871 179 T HN 0.352 nan 8.240 nan 0.000 0.454 180 N N 0.991 119.763 118.700 0.120 0.000 2.354 180 N HA 0.145 4.885 4.740 -0.000 0.000 0.179 180 N C 1.975 177.535 175.510 0.084 0.000 1.021 180 N CA 0.779 53.892 53.050 0.105 0.000 0.887 180 N CB -0.155 38.379 38.487 0.079 0.000 0.974 180 N HN 0.351 nan 8.380 nan 0.000 0.437 181 A N 0.977 123.836 122.820 0.065 0.000 1.873 181 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 181 A C 2.304 179.896 177.584 0.013 0.000 1.186 181 A CA 1.621 53.679 52.037 0.034 0.000 0.616 181 A CB -1.086 17.929 19.000 0.025 0.000 0.823 181 A HN 0.290 nan 8.150 nan 0.000 0.442 182 A N 0.017 122.844 122.820 0.012 0.000 1.873 182 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 182 A C 2.102 179.620 177.584 -0.110 0.000 1.193 182 A CA 2.163 54.142 52.037 -0.096 0.000 0.629 182 A CB -0.601 18.322 19.000 -0.127 0.000 0.826 182 A HN 0.555 nan 8.150 nan 0.000 0.447 183 K N -0.723 119.742 120.400 0.108 0.000 2.044 183 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 183 K C 1.827 178.463 176.600 0.061 0.000 1.049 183 K CA 1.716 58.114 56.287 0.185 0.000 0.927 183 K CB -0.350 32.290 32.500 0.233 0.000 0.713 183 K HN 0.445 nan 8.250 nan 0.000 0.443 184 I N 0.748 121.340 120.570 0.037 0.000 2.233 184 I HA -0.153 4.017 4.170 -0.000 0.000 0.243 184 I C 2.482 178.589 176.117 -0.016 0.000 1.093 184 I CA 1.180 62.489 61.300 0.014 0.000 1.380 184 I CB -1.578 36.432 38.000 0.017 0.000 1.067 184 I HN 0.102 nan 8.210 nan 0.000 0.413 185 A N 1.043 123.842 122.820 -0.035 0.000 1.908 185 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 185 A C 2.460 180.000 177.584 -0.072 0.000 1.181 185 A CA 1.430 53.435 52.037 -0.053 0.000 0.627 185 A CB -0.942 18.019 19.000 -0.065 0.000 0.818 185 A HN 0.407 nan 8.150 nan 0.000 0.445 186 L N -0.714 120.442 121.223 -0.111 0.000 2.017 186 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 186 L C 2.615 179.450 176.870 -0.059 0.000 1.073 186 L CA 1.647 56.411 54.840 -0.126 0.000 0.745 186 L CB -0.801 41.127 42.059 -0.219 0.000 0.894 186 L HN 0.478 nan 8.230 nan 0.000 0.432 187 G N -0.500 108.283 108.800 -0.028 0.000 2.432 187 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.219 187 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.219 187 G C 1.447 176.339 174.900 -0.014 0.000 1.135 187 G CA 0.572 45.669 45.100 -0.006 0.000 0.767 187 G HN 0.351 nan 8.290 nan 0.000 0.550 188 M N 0.382 119.969 119.600 -0.022 0.000 2.618 188 M HA 0.208 4.688 4.480 -0.000 0.000 0.240 188 M C 1.950 178.234 176.300 -0.025 0.000 1.123 188 M CA 0.722 56.009 55.300 -0.021 0.000 1.060 188 M CB 0.371 32.958 32.600 -0.022 0.000 1.535 188 M HN 0.394 nan 8.290 nan 0.000 0.507 189 G N 0.312 109.094 108.800 -0.030 0.000 2.217 189 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.246 189 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.246 189 G C 0.318 175.196 174.900 -0.038 0.000 0.990 189 G CA -0.001 45.081 45.100 -0.031 0.000 0.627 189 G HN 0.676 nan 8.290 nan 0.000 0.522 190 A N 0.227 123.021 122.820 -0.042 0.000 2.448 190 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 190 A C 0.730 178.279 177.584 -0.057 0.000 1.080 190 A CA 1.048 53.058 52.037 -0.045 0.000 0.779 190 A CB 0.259 19.233 19.000 -0.044 0.000 1.026 190 A HN 0.896 nan 8.150 nan 0.000 0.499 191 Q N 1.414 121.184 119.800 -0.050 0.000 2.323 191 Q HA 0.424 4.763 4.340 -0.000 0.000 0.257 191 Q C -1.278 174.683 176.000 -0.066 0.000 1.022 191 Q CA -0.294 55.475 55.803 -0.056 0.000 0.919 191 Q CB 0.410 29.122 28.738 -0.044 0.000 1.220 191 Q HN 0.492 nan 8.270 nan 0.000 0.427 192 V N 4.107 123.964 119.914 -0.095 0.000 2.407 192 V HA 0.358 4.478 4.120 -0.000 0.000 0.278 192 V C 0.178 176.213 176.094 -0.097 0.000 1.037 192 V CA -0.472 61.761 62.300 -0.112 0.000 0.900 192 V CB 1.440 33.151 31.823 -0.187 0.000 0.983 192 V HN 0.834 nan 8.190 nan 0.000 0.459 193 T N 6.135 120.650 114.554 -0.065 0.000 2.847 193 T HA 0.609 4.958 4.350 -0.000 0.000 0.291 193 T C -0.980 173.702 174.700 -0.030 0.000 0.998 193 T CA -0.402 61.673 62.100 -0.041 0.000 0.967 193 T CB 0.795 69.652 68.868 -0.017 0.000 0.954 193 T HN 0.610 nan 8.240 nan 0.000 0.441 194 I N 5.771 126.327 120.570 -0.023 0.000 2.378 194 I HA 0.609 4.779 4.170 -0.000 0.000 0.291 194 I C -1.666 174.463 176.117 0.020 0.000 0.992 194 I CA -1.232 60.068 61.300 -0.001 0.000 1.154 194 I CB 0.897 38.901 38.000 0.006 0.000 1.315 194 I HN 0.587 nan 8.210 nan 0.000 0.448 195 L N 7.626 128.863 121.223 0.023 0.000 2.331 195 L HA 0.674 5.013 4.340 -0.000 0.000 0.275 195 L C -0.314 176.579 176.870 0.039 0.000 1.022 195 L CA -0.233 54.626 54.840 0.032 0.000 0.812 195 L CB 1.348 43.422 42.059 0.026 0.000 1.257 195 L HN 0.547 nan 8.230 nan 0.000 0.435 196 D N 0.141 120.569 120.400 0.047 0.000 2.623 196 D HA 0.228 4.867 4.640 -0.000 0.000 0.241 196 D C 0.044 176.377 176.300 0.055 0.000 1.241 196 D CA -0.411 53.618 54.000 0.049 0.000 0.788 196 D CB 2.592 43.425 40.800 0.055 0.000 1.413 196 D HN 0.199 nan 8.370 nan 0.000 0.429 197 V N 1.510 121.454 119.914 0.049 0.000 2.591 197 V HA -0.004 4.115 4.120 -0.000 0.000 0.249 197 V C 1.281 177.416 176.094 0.067 0.000 1.053 197 V CA 0.615 62.945 62.300 0.051 0.000 1.068 197 V CB -0.407 31.438 31.823 0.037 0.000 0.689 197 V HN 0.485 nan 8.190 nan 0.000 0.462 198 N N 0.108 118.847 118.700 0.066 0.000 2.408 198 N HA 0.001 4.740 4.740 -0.000 0.000 0.257 198 N C 1.048 176.620 175.510 0.103 0.000 1.064 198 N CA 0.047 53.143 53.050 0.076 0.000 0.952 198 N CB 0.581 39.097 38.487 0.048 0.000 1.093 198 N HN 0.430 nan 8.380 nan 0.000 0.490 199 H N 4.112 123.201 119.070 0.032 0.000 2.389 199 H HA -0.044 4.511 4.556 -0.000 0.000 0.299 199 H C 0.946 176.303 175.328 0.049 0.000 1.081 199 H CA 1.497 57.568 56.048 0.037 0.000 1.345 199 H CB 0.701 30.481 29.762 0.030 0.000 1.393 199 H HN 0.571 nan 8.280 nan 0.000 0.520 200 K N 0.125 120.523 120.400 -0.004 0.000 2.152 200 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 200 K C 2.389 178.980 176.600 -0.015 0.000 1.048 200 K CA 1.120 57.387 56.287 -0.034 0.000 0.933 200 K CB 0.059 32.565 32.500 0.009 0.000 0.721 200 K HN 0.036 nan 8.250 nan 0.000 0.447 201 R N 1.388 121.893 120.500 0.009 0.000 2.075 201 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 201 R C 1.922 178.267 176.300 0.074 0.000 1.126 201 R CA 1.209 57.347 56.100 0.064 0.000 0.963 201 R CB -0.491 29.843 30.300 0.057 0.000 0.858 201 R HN 0.131 nan 8.270 nan 0.000 0.435 202 L N 0.187 121.404 121.223 -0.010 0.000 2.083 202 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 202 L C 2.449 179.274 176.870 -0.075 0.000 1.083 202 L CA 1.562 56.383 54.840 -0.030 0.000 0.752 202 L CB -0.521 41.508 42.059 -0.050 0.000 0.899 202 L HN 0.338 nan 8.230 nan 0.000 0.433 203 Q N -1.070 118.623 119.800 -0.179 0.000 2.084 203 Q HA -0.254 4.085 4.340 -0.000 0.000 0.202 203 Q C 2.117 178.110 176.000 -0.012 0.000 0.978 203 Q CA 1.843 57.568 55.803 -0.130 0.000 0.844 203 Q CB -0.288 28.353 28.738 -0.161 0.000 0.898 203 Q HN 0.429 nan 8.270 nan 0.000 0.426 204 Y N 1.390 121.643 120.300 -0.078 0.000 2.114 204 Y HA -0.204 4.346 4.550 -0.001 0.000 0.284 204 Y C 1.855 177.726 175.900 -0.048 0.000 1.143 204 Y CA 1.360 59.425 58.100 -0.058 0.000 1.135 204 Y CB -0.294 38.135 38.460 -0.051 0.000 0.980 204 Y HN 0.000 nan 8.280 nan 0.000 0.499 205 L N -0.055 121.149 121.223 -0.033 0.000 2.127 205 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 205 L C 2.110 178.983 176.870 0.004 0.000 1.089 205 L CA 1.853 56.675 54.840 -0.029 0.000 0.757 205 L CB -0.639 41.520 42.059 0.167 0.000 0.899 205 L HN 0.249 nan 8.230 nan 0.000 0.434 206 D N -0.168 120.228 120.400 -0.008 0.000 2.144 206 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 206 D C 1.717 177.989 176.300 -0.047 0.000 0.978 206 D CA 1.093 55.099 54.000 0.010 0.000 0.833 206 D CB 0.183 40.982 40.800 -0.003 0.000 0.961 206 D HN 0.214 nan 8.370 nan 0.000 0.470 207 D N -0.424 119.891 120.400 -0.143 0.000 2.091 207 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 207 D C 2.307 178.452 176.300 -0.259 0.000 0.980 207 D CA 1.261 55.154 54.000 -0.178 0.000 0.831 207 D CB -0.659 40.023 40.800 -0.196 0.000 0.987 207 D HN 0.268 nan 8.370 nan 0.000 0.460 208 V N -0.547 119.079 119.914 -0.480 0.000 2.594 208 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 208 V C 1.255 177.032 176.094 -0.529 0.000 1.069 208 V CA 1.452 63.395 62.300 -0.595 0.000 1.082 208 V CB -0.626 30.648 31.823 -0.916 0.000 0.680 208 V HN -0.020 nan 8.190 nan 0.000 0.469 209 F N 1.246 121.113 119.950 -0.138 0.000 2.639 209 F HA 0.664 5.191 4.527 -0.000 0.000 0.302 209 F C 1.808 177.568 175.800 -0.067 0.000 1.097 209 F CA 0.069 58.017 58.000 -0.086 0.000 1.294 209 F CB 0.076 39.033 39.000 -0.071 0.000 1.027 209 F HN 0.419 nan 8.300 nan 0.000 0.550 210 G N 1.175 110.004 108.800 0.048 0.000 3.181 210 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.322 210 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.322 210 G C 1.362 176.288 174.900 0.043 0.000 1.246 210 G CA 0.384 45.501 45.100 0.028 0.000 0.989 210 G HN 0.724 nan 8.290 nan 0.000 0.607 211 G N -1.164 107.667 108.800 0.052 0.000 3.873 211 G HA2 0.388 4.348 3.960 -0.000 0.000 0.232 211 G HA3 0.388 4.348 3.960 -0.000 0.000 0.232 211 G C 1.114 176.030 174.900 0.027 0.000 1.097 211 G CA 1.077 46.199 45.100 0.037 0.000 0.889 211 G HN 0.658 nan 8.290 nan 0.000 0.532 212 R N -0.100 120.422 120.500 0.037 0.000 2.154 212 R HA -0.011 4.329 4.340 -0.000 0.000 0.248 212 R C 0.468 176.722 176.300 -0.077 0.000 1.155 212 R CA 0.876 56.970 56.100 -0.009 0.000 0.979 212 R CB -0.133 30.172 30.300 0.009 0.000 0.869 212 R HN 0.241 nan 8.270 nan 0.000 0.452 213 V N 1.748 121.604 119.914 -0.097 0.000 2.417 213 V HA 0.233 4.353 4.120 -0.000 0.000 0.291 213 V C 0.062 176.115 176.094 -0.068 0.000 1.024 213 V CA -0.797 61.398 62.300 -0.174 0.000 0.861 213 V CB 1.784 33.360 31.823 -0.411 0.000 0.985 213 V HN 0.114 nan 8.190 nan 0.000 0.436 214 I N 5.066 125.600 120.570 -0.060 0.000 2.505 214 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 214 I C 0.826 176.937 176.117 -0.009 0.000 1.104 214 I CA 0.296 61.583 61.300 -0.023 0.000 1.387 214 I CB 0.704 38.691 38.000 -0.021 0.000 1.404 214 I HN 0.704 nan 8.210 nan 0.000 0.528 215 T N 5.748 120.311 114.554 0.014 0.000 2.799 215 T HA 0.688 5.038 4.350 -0.000 0.000 0.286 215 T C -0.460 174.263 174.700 0.038 0.000 0.973 215 T CA -0.776 61.342 62.100 0.030 0.000 1.035 215 T CB 1.426 70.318 68.868 0.040 0.000 0.932 215 T HN 0.354 nan 8.240 nan 0.000 0.469 216 L N 2.574 123.822 121.223 0.041 0.000 2.408 216 L HA 0.415 4.754 4.340 -0.000 0.000 0.268 216 L C 0.263 177.167 176.870 0.057 0.000 0.986 216 L CA -1.044 53.824 54.840 0.046 0.000 0.820 216 L CB 2.496 44.575 42.059 0.033 0.000 1.303 216 L HN 0.742 nan 8.230 nan 0.000 0.411 217 T N 1.996 116.590 114.554 0.068 0.000 2.888 217 T HA 0.134 4.484 4.350 -0.000 0.000 0.301 217 T C 0.698 175.427 174.700 0.048 0.000 1.001 217 T CA -0.295 61.848 62.100 0.073 0.000 1.147 217 T CB 1.040 69.952 68.868 0.072 0.000 0.931 217 T HN 0.657 nan 8.240 nan 0.000 0.541 218 A N 4.290 127.138 122.820 0.046 0.000 3.052 218 A HA 0.348 4.668 4.320 -0.000 0.000 0.266 218 A C 1.208 178.808 177.584 0.026 0.000 1.855 218 A CA -0.694 51.363 52.037 0.033 0.000 1.473 218 A CB -1.066 17.953 19.000 0.032 0.000 1.038 218 A HN 0.846 nan 8.150 nan 0.000 0.619 219 T N -2.548 112.020 114.554 0.023 0.000 2.918 219 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 219 T C 0.785 175.492 174.700 0.013 0.000 1.001 219 T CA -0.386 61.724 62.100 0.016 0.000 1.041 219 T CB 1.196 70.072 68.868 0.015 0.000 1.028 219 T HN 0.523 nan 8.240 nan 0.000 0.511 220 E N 0.879 121.085 120.200 0.009 0.000 2.118 220 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 220 E C 2.410 179.013 176.600 0.005 0.000 0.992 220 E CA 1.252 57.656 56.400 0.006 0.000 0.804 220 E CB -0.385 29.318 29.700 0.004 0.000 0.741 220 E HN 0.817 nan 8.360 nan 0.000 0.458 221 A N 1.298 124.122 122.820 0.006 0.000 1.902 221 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 221 A C 1.829 179.419 177.584 0.010 0.000 1.181 221 A CA 1.788 53.830 52.037 0.007 0.000 0.623 221 A CB -0.664 18.341 19.000 0.009 0.000 0.818 221 A HN 0.221 nan 8.150 nan 0.000 0.443 222 N N -0.635 118.074 118.700 0.014 0.000 2.216 222 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 222 N C 1.625 177.144 175.510 0.014 0.000 1.017 222 N CA 1.051 54.112 53.050 0.019 0.000 0.861 222 N CB -0.196 38.305 38.487 0.023 0.000 0.986 222 N HN 0.503 nan 8.380 nan 0.000 0.428 223 I N 0.914 121.490 120.570 0.009 0.000 2.252 223 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 223 I C 2.379 178.491 176.117 -0.007 0.000 1.102 223 I CA 0.904 62.206 61.300 0.003 0.000 1.385 223 I CB -0.096 37.906 38.000 0.003 0.000 1.064 223 I HN 0.084 nan 8.210 nan 0.000 0.414 224 K N 1.777 122.171 120.400 -0.010 0.000 1.991 224 K HA -0.201 4.118 4.320 -0.000 0.000 0.212 224 K C 2.046 178.621 176.600 -0.042 0.000 1.049 224 K CA 1.740 58.013 56.287 -0.024 0.000 0.932 224 K CB -0.029 32.460 32.500 -0.019 0.000 0.717 224 K HN 0.094 nan 8.250 nan 0.000 0.441 225 K N -0.076 120.311 120.400 -0.022 0.000 2.147 225 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 225 K C 2.201 178.804 176.600 0.006 0.000 1.049 225 K CA 1.568 57.845 56.287 -0.016 0.000 0.936 225 K CB -0.036 32.492 32.500 0.047 0.000 0.722 225 K HN 0.075 nan 8.250 nan 0.000 0.446 226 S N 0.677 116.388 115.700 0.018 0.000 2.355 226 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 226 S C 2.136 176.738 174.600 0.002 0.000 1.031 226 S CA 1.054 59.273 58.200 0.032 0.000 0.993 226 S CB -0.200 63.012 63.200 0.020 0.000 0.859 226 S HN 0.025 nan 8.310 nan 0.000 0.453 227 V N 2.076 121.973 119.914 -0.029 0.000 2.407 227 V HA -0.210 3.909 4.120 -0.000 0.000 0.248 227 V C 2.573 178.619 176.094 -0.080 0.000 1.055 227 V CA 1.820 64.093 62.300 -0.046 0.000 1.049 227 V CB -0.669 31.127 31.823 -0.046 0.000 0.662 227 V HN 0.516 nan 8.190 nan 0.000 0.455 228 Q N -1.013 118.700 119.800 -0.145 0.000 2.226 228 Q HA -0.199 4.140 4.340 -0.000 0.000 0.204 228 Q C 1.718 177.525 176.000 -0.322 0.000 0.975 228 Q CA 1.279 56.925 55.803 -0.262 0.000 0.866 228 Q CB 0.050 28.556 28.738 -0.387 0.000 0.915 228 Q HN 0.723 nan 8.270 nan 0.000 0.440 229 H N -1.380 117.681 119.070 -0.015 0.000 2.755 229 H HA 0.348 4.903 4.556 -0.000 0.000 0.273 229 H C -0.150 175.166 175.328 -0.020 0.000 1.055 229 H CA 0.390 56.428 56.048 -0.016 0.000 1.191 229 H CB 0.417 30.171 29.762 -0.014 0.000 1.536 229 H HN 0.167 nan 8.280 nan 0.000 0.529 230 A N 0.982 123.836 122.820 0.055 0.000 2.440 230 A HA 0.071 4.391 4.320 -0.000 0.000 0.251 230 A C 0.809 178.398 177.584 0.007 0.000 1.089 230 A CA -0.128 51.922 52.037 0.022 0.000 0.779 230 A CB 0.555 19.550 19.000 -0.007 0.000 1.022 230 A HN 0.197 nan 8.150 nan 0.000 0.492 231 D N 0.361 120.763 120.400 0.003 0.000 2.262 231 D HA 0.073 4.713 4.640 -0.000 0.000 0.212 231 D C -0.159 176.131 176.300 -0.016 0.000 0.964 231 D CA 0.945 54.943 54.000 -0.003 0.000 0.875 231 D CB 0.285 41.084 40.800 -0.001 0.000 0.996 231 D HN 0.373 nan 8.370 nan 0.000 0.497 232 L N 1.503 122.714 121.223 -0.019 0.000 2.404 232 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 232 L C -1.627 175.224 176.870 -0.032 0.000 0.980 232 L CA -0.877 53.947 54.840 -0.027 0.000 0.836 232 L CB 1.832 43.878 42.059 -0.020 0.000 1.238 232 L HN -0.242 nan 8.230 nan 0.000 0.408 233 L N 6.570 127.766 121.223 -0.045 0.000 2.287 233 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 233 L C -1.099 175.749 176.870 -0.037 0.000 1.022 233 L CA -0.048 54.766 54.840 -0.043 0.000 0.814 233 L CB 1.106 43.129 42.059 -0.060 0.000 1.217 233 L HN 0.569 nan 8.230 nan 0.000 0.420 234 I N 5.062 125.619 120.570 -0.022 0.000 2.355 234 I HA 0.433 4.602 4.170 -0.000 0.000 0.288 234 I C 0.598 176.714 176.117 -0.002 0.000 0.999 234 I CA -0.634 60.661 61.300 -0.009 0.000 1.163 234 I CB 1.696 39.695 38.000 -0.002 0.000 1.316 234 I HN 0.767 nan 8.210 nan 0.000 0.454 235 G N 4.485 113.286 108.800 0.003 0.000 2.325 235 G HA2 0.570 4.530 3.960 -0.000 0.000 0.298 235 G HA3 0.570 4.530 3.960 -0.000 0.000 0.298 235 G C -0.109 174.801 174.900 0.017 0.000 1.134 235 G CA -0.303 44.802 45.100 0.008 0.000 0.876 235 G HN 0.771 nan 8.290 nan 0.000 0.452 236 A N 3.089 125.921 122.820 0.019 0.000 3.355 236 A HA 0.625 4.944 4.320 -0.000 0.000 0.290 236 A C 0.284 177.883 177.584 0.025 0.000 0.973 236 A CA -0.340 51.712 52.037 0.025 0.000 0.933 236 A CB 0.216 19.235 19.000 0.031 0.000 1.138 236 A HN 0.686 nan 8.150 nan 0.000 0.490 237 V N -0.793 119.133 119.914 0.021 0.000 7.022 237 V HA 0.858 4.978 4.120 -0.000 0.000 0.242 237 V C 1.511 177.615 176.094 0.016 0.000 1.627 237 V CA 0.025 62.337 62.300 0.019 0.000 0.737 237 V CB -0.779 31.054 31.823 0.017 0.000 1.827 237 V HN 2.065 nan 8.190 nan 0.000 0.336 247 L N -0.392 120.837 121.223 0.009 0.000 2.307 247 L HA 0.610 4.950 4.340 -0.000 0.000 0.211 247 L C 1.067 177.940 176.870 0.005 0.000 1.099 247 L CA 1.365 56.209 54.840 0.007 0.000 0.816 247 L CB 0.094 42.158 42.059 0.008 0.000 0.952 247 L HN 0.317 nan 8.230 nan 0.000 0.455 248 V N 1.213 121.131 119.914 0.006 0.000 2.409 248 V HA 0.481 4.601 4.120 -0.000 0.000 0.290 248 V C 0.360 176.460 176.094 0.011 0.000 1.017 248 V CA -0.348 61.954 62.300 0.003 0.000 0.841 248 V CB 1.144 32.964 31.823 -0.005 0.000 1.003 248 V HN 0.599 nan 8.190 nan 0.000 0.426 249 T N 1.633 116.193 114.554 0.009 0.000 2.913 249 T HA 0.340 4.690 4.350 -0.000 0.000 0.287 249 T C 1.321 176.034 174.700 0.021 0.000 1.008 249 T CA -0.582 61.527 62.100 0.016 0.000 1.067 249 T CB 1.058 69.932 68.868 0.010 0.000 0.996 249 T HN 0.759 nan 8.240 nan 0.000 0.513 250 R N 1.548 122.067 120.500 0.032 0.000 2.211 250 R HA -0.160 4.179 4.340 -0.000 0.000 0.240 250 R C 0.955 177.270 176.300 0.025 0.000 1.144 250 R CA 1.689 57.813 56.100 0.041 0.000 0.992 250 R CB -0.763 29.562 30.300 0.042 0.000 0.869 250 R HN 0.654 nan 8.270 nan 0.000 0.462 251 D N 1.579 121.987 120.400 0.014 0.000 2.078 251 D HA -0.153 4.486 4.640 -0.000 0.000 0.193 251 D C 2.104 178.403 176.300 -0.002 0.000 0.990 251 D CA 1.875 55.878 54.000 0.006 0.000 0.827 251 D CB -0.225 40.576 40.800 0.002 0.000 0.975 251 D HN 0.340 nan 8.370 nan 0.000 0.451 252 M N 0.261 119.857 119.600 -0.006 0.000 2.195 252 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 252 M C 2.351 178.638 176.300 -0.022 0.000 1.066 252 M CA 0.699 55.987 55.300 -0.019 0.000 1.089 252 M CB -0.274 32.314 32.600 -0.020 0.000 1.377 252 M HN -0.019 nan 8.290 nan 0.000 0.411 253 L N 0.716 121.935 121.223 -0.006 0.000 2.081 253 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 253 L C 2.698 179.566 176.870 -0.004 0.000 1.080 253 L CA 2.120 56.960 54.840 -0.001 0.000 0.754 253 L CB -0.514 41.570 42.059 0.042 0.000 0.893 253 L HN 0.419 nan 8.230 nan 0.000 0.433 254 S N -2.005 113.694 115.700 -0.001 0.000 2.515 254 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 254 S C 1.797 176.386 174.600 -0.019 0.000 0.987 254 S CA 0.603 58.801 58.200 -0.004 0.000 0.936 254 S CB -0.550 62.650 63.200 0.001 0.000 0.766 254 S HN 0.489 nan 8.310 nan 0.000 0.528 255 L N 0.126 121.328 121.223 -0.035 0.000 2.209 255 L HA 0.222 4.562 4.340 -0.000 0.000 0.207 255 L C 1.214 178.042 176.870 -0.070 0.000 1.094 255 L CA 0.336 55.141 54.840 -0.059 0.000 0.790 255 L CB -0.584 41.426 42.059 -0.081 0.000 0.932 255 L HN 0.314 nan 8.230 nan 0.000 0.447 256 M N 1.859 121.424 119.600 -0.058 0.000 2.245 256 M HA 0.077 4.557 4.480 -0.000 0.000 0.344 256 M C 0.300 176.581 176.300 -0.032 0.000 1.170 256 M CA 0.330 55.598 55.300 -0.054 0.000 1.135 256 M CB 0.409 32.975 32.600 -0.056 0.000 1.574 256 M HN 0.096 nan 8.290 nan 0.000 0.452 257 K N 2.085 122.474 120.400 -0.019 0.000 2.319 257 K HA 0.146 4.466 4.320 -0.000 0.000 0.265 257 K C -0.201 176.396 176.600 -0.005 0.000 1.000 257 K CA -0.532 55.753 56.287 -0.003 0.000 0.943 257 K CB 0.293 32.801 32.500 0.014 0.000 0.950 257 K HN 0.678 nan 8.250 nan 0.000 0.485 258 E N 0.444 120.646 120.200 0.002 0.000 2.404 258 E HA 0.190 4.540 4.350 -0.000 0.000 0.261 258 E C 0.588 177.192 176.600 0.006 0.000 1.074 258 E CA -0.210 56.193 56.400 0.005 0.000 0.917 258 E CB 0.487 30.194 29.700 0.010 0.000 0.965 258 E HN 0.832 nan 8.360 nan 0.000 0.433 259 G N 1.352 110.157 108.800 0.008 0.000 2.225 259 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 259 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 259 G C 0.448 175.352 174.900 0.006 0.000 0.988 259 G CA 0.014 45.122 45.100 0.013 0.000 0.625 259 G HN 1.046 nan 8.290 nan 0.000 0.527 260 A N -0.239 122.574 122.820 -0.011 0.000 2.425 260 A HA 0.716 5.036 4.320 -0.000 0.000 0.242 260 A C 0.688 178.243 177.584 -0.048 0.000 1.077 260 A CA 0.751 52.773 52.037 -0.025 0.000 0.781 260 A CB 0.961 19.940 19.000 -0.037 0.000 1.020 260 A HN 2.016 nan 8.150 nan 0.000 0.494 261 V N 1.208 121.091 119.914 -0.053 0.000 3.001 261 V HA 0.828 4.948 4.120 -0.000 0.000 0.314 261 V C -0.666 175.355 176.094 -0.122 0.000 1.099 261 V CA -0.897 61.351 62.300 -0.086 0.000 0.989 261 V CB 1.692 33.505 31.823 -0.018 0.000 1.040 261 V HN 0.729 nan 8.190 nan 0.000 0.434 262 I N 3.737 124.195 120.570 -0.188 0.000 2.509 262 I HA 0.643 4.812 4.170 -0.000 0.000 0.293 262 I C -1.058 175.006 176.117 -0.088 0.000 1.020 262 I CA -0.990 60.207 61.300 -0.172 0.000 1.088 262 I CB 2.258 40.072 38.000 -0.309 0.000 1.267 262 I HN 0.468 nan 8.210 nan 0.000 0.430 263 V N 4.412 124.309 119.914 -0.028 0.000 2.447 263 V HA 0.297 4.416 4.120 -0.000 0.000 0.292 263 V C -0.840 175.278 176.094 0.040 0.000 1.021 263 V CA -0.526 61.807 62.300 0.054 0.000 0.850 263 V CB 1.869 33.722 31.823 0.051 0.000 1.005 263 V HN 0.649 nan 8.190 nan 0.000 0.426 264 D N 3.840 124.269 120.400 0.049 0.000 2.454 264 D HA 0.294 4.933 4.640 -0.000 0.000 0.225 264 D C 0.864 177.189 176.300 0.041 0.000 1.081 264 D CA -0.195 53.824 54.000 0.032 0.000 0.864 264 D CB 2.234 43.048 40.800 0.024 0.000 1.040 264 D HN 0.256 nan 8.370 nan 0.000 0.517 265 V N 3.002 122.941 119.914 0.043 0.000 2.594 265 V HA -0.128 3.992 4.120 -0.000 0.000 0.253 265 V C 1.608 177.715 176.094 0.021 0.000 1.069 265 V CA 1.498 63.823 62.300 0.042 0.000 1.082 265 V CB -0.766 31.081 31.823 0.042 0.000 0.680 265 V HN 0.630 nan 8.190 nan 0.000 0.469 287 V N 2.817 122.740 119.914 0.014 0.000 2.472 287 V HA 0.768 4.888 4.120 -0.000 0.000 0.290 287 V C -0.639 175.453 176.094 -0.004 0.000 1.037 287 V CA -0.819 61.478 62.300 -0.006 0.000 0.908 287 V CB 1.410 33.259 31.823 0.044 0.000 0.985 287 V HN 0.707 nan 8.190 nan 0.000 0.454 288 V N 3.298 123.221 119.914 0.015 0.000 2.532 288 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 288 V C -0.366 175.787 176.094 0.098 0.000 1.036 288 V CA -0.548 61.775 62.300 0.038 0.000 0.876 288 V CB 1.280 33.071 31.823 -0.055 0.000 1.012 288 V HN 0.934 nan 8.190 nan 0.000 0.432 289 D N 3.733 124.167 120.400 0.057 0.000 3.017 289 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 289 D C 1.329 177.651 176.300 0.035 0.000 1.141 289 D CA 2.260 56.286 54.000 0.043 0.000 0.848 289 D CB -1.264 39.563 40.800 0.044 0.000 1.102 289 D HN 1.535 nan 8.370 nan 0.000 0.427 290 G N -2.212 106.610 108.800 0.037 0.000 2.179 290 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.260 290 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.260 290 G C 0.304 175.218 174.900 0.023 0.000 0.977 290 G CA 0.255 45.372 45.100 0.028 0.000 0.641 290 G HN 0.754 nan 8.290 nan 0.000 0.533 291 V N 1.162 121.096 119.914 0.033 0.000 2.427 291 V HA 0.581 4.701 4.120 -0.000 0.000 0.286 291 V C 0.750 176.854 176.094 0.018 0.000 1.034 291 V CA -0.875 61.420 62.300 -0.009 0.000 0.893 291 V CB 1.893 33.677 31.823 -0.064 0.000 0.982 291 V HN 0.233 nan 8.190 nan 0.000 0.452 292 V N 5.028 124.921 119.914 -0.036 0.000 2.408 292 V HA 0.257 4.377 4.120 -0.000 0.000 0.267 292 V C -0.188 175.817 176.094 -0.149 0.000 1.047 292 V CA -0.439 61.842 62.300 -0.031 0.000 0.937 292 V CB 0.214 32.047 31.823 0.018 0.000 0.999 292 V HN 0.846 nan 8.190 nan 0.000 0.472 293 H N 3.812 122.636 119.070 -0.411 0.000 2.489 293 H HA 0.406 4.961 4.556 -0.000 0.000 0.322 293 H C -0.742 174.380 175.328 -0.342 0.000 1.091 293 H CA -0.460 55.311 56.048 -0.463 0.000 1.291 293 H CB 0.662 29.867 29.762 -0.928 0.000 1.436 293 H HN 0.643 nan 8.280 nan 0.000 0.480 294 Y N 2.166 122.310 120.300 -0.260 0.000 2.369 294 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 294 Y C 0.047 175.883 175.900 -0.108 0.000 0.961 294 Y CA -1.047 56.862 58.100 -0.318 0.000 1.186 294 Y CB 0.952 39.132 38.460 -0.467 0.000 1.139 294 Y HN 0.778 nan 8.280 nan 0.000 0.494 295 G N 4.982 113.459 108.800 -0.538 0.000 3.378 295 G HA2 0.507 4.467 3.960 -0.000 0.000 0.332 295 G HA3 0.507 4.467 3.960 -0.000 0.000 0.332 295 G C -1.847 172.749 174.900 -0.507 0.000 1.490 295 G CA -0.491 44.388 45.100 -0.368 0.000 1.068 295 G HN 0.506 nan 8.290 nan 0.000 0.492 296 V N 2.363 121.855 119.914 -0.704 0.000 2.564 296 V HA 0.423 4.543 4.120 -0.000 0.000 0.259 296 V C 1.245 177.244 176.094 -0.159 0.000 0.936 296 V CA -0.226 61.827 62.300 -0.412 0.000 0.867 296 V CB 0.050 31.611 31.823 -0.436 0.000 1.076 296 V HN 0.919 nan 8.190 nan 0.000 0.476 297 A N 3.302 126.057 122.820 -0.108 0.000 2.705 297 A HA -0.334 3.986 4.320 -0.000 0.000 0.261 297 A C 1.274 178.860 177.584 0.003 0.000 1.212 297 A CA 2.606 54.615 52.037 -0.047 0.000 1.092 297 A CB -0.978 17.991 19.000 -0.051 0.000 0.505 297 A HN 0.838 nan 8.150 nan 0.000 0.426 298 N N 0.683 119.387 118.700 0.008 0.000 2.429 298 N HA 0.134 4.873 4.740 -0.000 0.000 0.298 298 N C 0.999 176.553 175.510 0.075 0.000 1.256 298 N CA 0.500 53.570 53.050 0.033 0.000 1.090 298 N CB -0.344 38.159 38.487 0.028 0.000 1.477 298 N HN 0.498 nan 8.380 nan 0.000 0.491 299 M N 2.419 122.078 119.600 0.097 0.000 2.175 299 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 299 M C -0.705 175.653 176.300 0.097 0.000 1.063 299 M CA 1.279 56.658 55.300 0.131 0.000 1.119 299 M CB -0.828 31.854 32.600 0.136 0.000 1.377 299 M HN 0.308 nan 8.290 nan 0.000 0.415 300 P HA -0.100 nan 4.420 nan 0.000 0.223 300 P C 1.211 178.557 177.300 0.077 0.000 1.144 300 P CA 1.455 64.600 63.100 0.075 0.000 0.783 300 P CB -0.337 31.405 31.700 0.071 0.000 0.771 301 G N 0.047 108.893 108.800 0.076 0.000 2.443 301 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 301 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 301 G C 1.543 176.489 174.900 0.076 0.000 1.131 301 G CA 0.650 45.794 45.100 0.074 0.000 0.775 301 G HN 0.305 nan 8.290 nan 0.000 0.547 302 A N 0.210 123.081 122.820 0.084 0.000 2.067 302 A HA 0.232 4.552 4.320 -0.000 0.000 0.219 302 A C 1.585 179.210 177.584 0.068 0.000 1.158 302 A CA 1.524 53.609 52.037 0.080 0.000 0.661 302 A CB -0.226 18.828 19.000 0.090 0.000 0.801 302 A HN 0.937 nan 8.150 nan 0.000 0.452 303 V N -3.812 116.144 119.914 0.070 0.000 2.454 303 V HA 0.290 4.410 4.120 -0.000 0.000 0.255 303 V C -1.565 174.576 176.094 0.078 0.000 1.009 303 V CA -1.009 61.332 62.300 0.070 0.000 1.149 303 V CB 0.607 32.470 31.823 0.067 0.000 1.418 303 V HN 0.181 nan 8.190 nan 0.000 0.567 304 P HA -0.283 nan 4.420 nan 0.000 0.216 304 P C 1.580 178.923 177.300 0.072 0.000 1.154 304 P CA 1.755 64.895 63.100 0.067 0.000 0.865 304 P CB 0.381 32.115 31.700 0.057 0.000 0.789 305 R N -0.468 120.090 120.500 0.097 0.000 2.092 305 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 305 R C 2.221 178.680 176.300 0.265 0.000 1.119 305 R CA 1.988 58.183 56.100 0.157 0.000 0.970 305 R CB -0.738 29.674 30.300 0.187 0.000 0.864 305 R HN 0.107 nan 8.270 nan 0.000 0.440 306 T N 0.092 114.763 114.554 0.195 0.000 2.701 306 T HA -0.062 4.288 4.350 -0.000 0.000 0.263 306 T C 1.899 176.705 174.700 0.177 0.000 1.040 306 T CA 1.623 63.840 62.100 0.196 0.000 1.147 306 T CB -0.162 68.774 68.868 0.114 0.000 0.865 306 T HN 0.268 nan 8.240 nan 0.000 0.426 307 S N 1.176 116.948 115.700 0.120 0.000 2.365 307 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 307 S C 2.360 177.002 174.600 0.070 0.000 1.039 307 S CA 1.557 59.815 58.200 0.097 0.000 1.033 307 S CB -0.803 62.450 63.200 0.088 0.000 0.887 307 S HN 0.508 nan 8.310 nan 0.000 0.447 308 T N 1.385 115.953 114.554 0.024 0.000 2.737 308 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 308 T C 1.332 175.912 174.700 -0.199 0.000 1.040 308 T CA 1.360 63.393 62.100 -0.113 0.000 1.142 308 T CB -0.402 68.336 68.868 -0.217 0.000 0.861 308 T HN 0.385 nan 8.240 nan 0.000 0.456 309 F N 0.847 120.803 119.950 0.010 0.000 2.270 309 F HA 0.231 4.758 4.527 -0.001 0.000 0.295 309 F C 2.542 178.338 175.800 -0.007 0.000 1.087 309 F CA 0.495 58.494 58.000 -0.002 0.000 1.365 309 F CB -0.405 38.594 39.000 -0.001 0.000 1.056 309 F HN 0.085 nan 8.300 nan 0.000 0.506 310 A N -0.191 122.734 122.820 0.175 0.000 1.969 310 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 310 A C 2.006 179.617 177.584 0.045 0.000 1.169 310 A CA 1.479 53.578 52.037 0.103 0.000 0.635 310 A CB -0.772 18.285 19.000 0.095 0.000 0.810 310 A HN 0.359 nan 8.150 nan 0.000 0.445 311 L N 0.044 121.274 121.223 0.011 0.000 2.084 311 L HA -0.033 4.306 4.340 -0.000 0.000 0.202 311 L C 2.670 179.446 176.870 -0.157 0.000 1.074 311 L CA 2.852 57.646 54.840 -0.076 0.000 0.757 311 L CB -1.068 40.949 42.059 -0.069 0.000 0.918 311 L HN 0.480 nan 8.230 nan 0.000 0.444 312 T N -3.055 111.419 114.554 -0.133 0.000 2.915 312 T HA -0.120 4.229 4.350 -0.000 0.000 0.269 312 T C 1.776 176.439 174.700 -0.060 0.000 1.071 312 T CA 1.254 63.273 62.100 -0.135 0.000 1.132 312 T CB -0.695 68.088 68.868 -0.142 0.000 0.878 312 T HN 0.289 nan 8.240 nan 0.000 0.479 313 N N 1.248 119.948 118.700 0.000 0.000 2.289 313 N HA -0.044 4.696 4.740 -0.000 0.000 0.184 313 N C 2.023 177.530 175.510 -0.005 0.000 1.016 313 N CA 0.921 53.989 53.050 0.030 0.000 0.872 313 N CB -0.177 38.352 38.487 0.069 0.000 0.973 313 N HN 0.506 nan 8.380 nan 0.000 0.433 314 Q N -0.762 119.023 119.800 -0.024 0.000 2.226 314 Q HA 0.076 4.416 4.340 -0.000 0.000 0.199 314 Q C 2.096 178.113 176.000 0.028 0.000 0.945 314 Q CA 1.179 56.981 55.803 -0.002 0.000 0.861 314 Q CB -0.831 27.913 28.738 0.010 0.000 0.953 314 Q HN 0.554 nan 8.270 nan 0.000 0.490 315 T N -0.076 114.424 114.554 -0.090 0.000 2.821 315 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 315 T C 1.949 176.701 174.700 0.087 0.000 1.046 315 T CA 0.925 62.979 62.100 -0.077 0.000 1.139 315 T CB -0.445 68.091 68.868 -0.554 0.000 0.871 315 T HN 0.078 nan 8.240 nan 0.000 0.454 316 L N 2.880 124.101 121.223 -0.003 0.000 2.034 316 L HA -0.017 4.323 4.340 -0.000 0.000 0.217 316 L C -0.759 176.109 176.870 -0.003 0.000 1.077 316 L CA 2.159 57.005 54.840 0.009 0.000 0.769 316 L CB -1.422 40.630 42.059 -0.012 0.000 0.890 316 L HN 0.174 nan 8.230 nan 0.000 0.435 317 P HA -0.195 nan 4.420 nan 0.000 0.216 317 P C 1.059 178.229 177.300 -0.217 0.000 1.150 317 P CA 1.717 64.692 63.100 -0.208 0.000 0.843 317 P CB -0.170 31.311 31.700 -0.365 0.000 0.787 318 Y N -1.325 119.012 120.300 0.062 0.000 2.220 318 Y HA -0.112 4.438 4.550 -0.000 0.000 0.291 318 Y C 2.410 178.348 175.900 0.064 0.000 1.129 318 Y CA 0.673 58.821 58.100 0.081 0.000 1.161 318 Y CB -1.512 37.080 38.460 0.219 0.000 0.997 318 Y HN -0.265 nan 8.280 nan 0.000 0.522 319 V N -0.335 119.753 119.914 0.290 0.000 2.332 319 V HA -0.297 3.822 4.120 -0.000 0.000 0.248 319 V C 2.250 178.352 176.094 0.014 0.000 1.055 319 V CA 1.466 63.870 62.300 0.175 0.000 1.038 319 V CB -0.776 31.139 31.823 0.152 0.000 0.651 319 V HN 0.277 nan 8.190 nan 0.000 0.450 320 L N -0.390 120.828 121.223 -0.007 0.000 2.046 320 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 320 L C 2.465 179.309 176.870 -0.043 0.000 1.077 320 L CA 1.795 56.605 54.840 -0.050 0.000 0.747 320 L CB -0.934 41.105 42.059 -0.032 0.000 0.896 320 L HN 0.220 nan 8.230 nan 0.000 0.432 321 K N -0.486 119.900 120.400 -0.023 0.000 2.026 321 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 321 K C 2.170 178.755 176.600 -0.025 0.000 1.048 321 K CA 1.271 57.549 56.287 -0.014 0.000 0.929 321 K CB -0.648 31.854 32.500 0.002 0.000 0.713 321 K HN 0.289 nan 8.250 nan 0.000 0.439 322 L N 0.489 121.685 121.223 -0.045 0.000 2.046 322 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 322 L C 2.560 179.387 176.870 -0.071 0.000 1.077 322 L CA 1.318 56.111 54.840 -0.079 0.000 0.747 322 L CB -0.600 41.378 42.059 -0.135 0.000 0.896 322 L HN 0.097 nan 8.230 nan 0.000 0.432 323 A N -0.403 122.345 122.820 -0.120 0.000 1.933 323 A HA -0.248 4.071 4.320 -0.000 0.000 0.218 323 A C 2.316 179.902 177.584 0.004 0.000 1.175 323 A CA 1.917 53.819 52.037 -0.226 0.000 0.628 323 A CB -0.444 18.145 19.000 -0.684 0.000 0.814 323 A HN 0.514 nan 8.150 nan 0.000 0.444 324 E N -0.364 119.860 120.200 0.040 0.000 2.122 324 E HA -0.074 4.275 4.350 -0.000 0.000 0.190 324 E C 1.204 177.847 176.600 0.072 0.000 0.977 324 E CA 0.995 57.473 56.400 0.131 0.000 0.820 324 E CB 0.006 29.760 29.700 0.091 0.000 0.770 324 E HN 0.585 nan 8.360 nan 0.000 0.462 325 K N -0.158 120.259 120.400 0.029 0.000 2.402 325 K HA 0.232 4.551 4.320 -0.000 0.000 0.204 325 K C 0.585 177.184 176.600 -0.001 0.000 1.056 325 K CA 0.221 56.516 56.287 0.013 0.000 1.069 325 K CB 1.523 34.025 32.500 0.003 0.000 0.888 325 K HN 0.249 nan 8.250 nan 0.000 0.546 326 G N 2.067 110.862 108.800 -0.007 0.000 2.564 326 G HA2 -0.350 3.609 3.960 -0.000 0.000 0.273 326 G HA3 -0.350 3.609 3.960 -0.000 0.000 0.273 326 G C 0.601 175.469 174.900 -0.052 0.000 1.242 326 G CA -0.049 45.037 45.100 -0.023 0.000 0.951 326 G HN 0.150 nan 8.290 nan 0.000 0.564 327 L N 1.003 122.189 121.223 -0.061 0.000 2.450 327 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 327 L C 2.138 178.964 176.870 -0.073 0.000 1.149 327 L CA 1.292 56.074 54.840 -0.096 0.000 0.816 327 L CB -0.457 41.526 42.059 -0.126 0.000 0.932 327 L HN 0.476 nan 8.230 nan 0.000 0.449 328 D N 0.567 120.942 120.400 -0.043 0.000 2.350 328 D HA -0.082 4.558 4.640 -0.000 0.000 0.216 328 D C 2.106 178.390 176.300 -0.025 0.000 0.968 328 D CA 1.007 54.990 54.000 -0.027 0.000 0.894 328 D CB 0.377 41.170 40.800 -0.013 0.000 0.909 328 D HN 0.338 nan 8.370 nan 0.000 0.520 329 A N 0.653 123.452 122.820 -0.035 0.000 1.933 329 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 329 A C 2.132 179.705 177.584 -0.019 0.000 1.175 329 A CA 0.861 52.884 52.037 -0.023 0.000 0.628 329 A CB -0.393 18.585 19.000 -0.036 0.000 0.814 329 A HN 0.123 nan 8.150 nan 0.000 0.444 330 L N -0.454 120.739 121.223 -0.049 0.000 2.056 330 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 330 L C 2.228 179.085 176.870 -0.021 0.000 1.078 330 L CA 1.261 56.073 54.840 -0.046 0.000 0.749 330 L CB -0.593 41.416 42.059 -0.083 0.000 0.901 330 L HN 0.337 nan 8.230 nan 0.000 0.433 331 L N -0.903 120.307 121.223 -0.022 0.000 2.551 331 L HA -0.087 4.253 4.340 -0.000 0.000 0.228 331 L C 1.360 178.231 176.870 0.000 0.000 1.153 331 L CA 0.652 55.486 54.840 -0.010 0.000 0.851 331 L CB -0.326 41.726 42.059 -0.012 0.000 0.959 331 L HN 0.361 nan 8.230 nan 0.000 0.451 332 E N -1.011 119.191 120.200 0.004 0.000 2.548 332 E HA 0.072 4.422 4.350 -0.000 0.000 0.206 332 E C -0.367 176.246 176.600 0.022 0.000 1.005 332 E CA -0.074 56.332 56.400 0.011 0.000 0.951 332 E CB 0.642 30.347 29.700 0.008 0.000 1.035 332 E HN 0.093 nan 8.360 nan 0.000 0.470 333 D N -0.244 120.174 120.400 0.030 0.000 2.470 333 D HA 0.220 4.859 4.640 -0.000 0.000 0.233 333 D C 0.300 176.627 176.300 0.045 0.000 1.372 333 D CA -0.252 53.780 54.000 0.052 0.000 0.994 333 D CB 1.299 42.156 40.800 0.094 0.000 1.377 333 D HN -0.019 nan 8.370 nan 0.000 0.586 334 A N 3.257 126.102 122.820 0.042 0.000 1.933 334 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 334 A C 2.077 179.685 177.584 0.040 0.000 1.175 334 A CA 2.083 54.141 52.037 0.036 0.000 0.628 334 A CB -0.400 18.619 19.000 0.033 0.000 0.814 334 A HN 0.618 nan 8.150 nan 0.000 0.444 335 A N -0.344 122.510 122.820 0.056 0.000 1.845 335 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 335 A C 2.099 179.690 177.584 0.012 0.000 1.195 335 A CA 1.782 53.852 52.037 0.054 0.000 0.616 335 A CB -0.797 18.262 19.000 0.099 0.000 0.832 335 A HN 0.785 nan 8.150 nan 0.000 0.443 336 L N -0.408 120.827 121.223 0.021 0.000 2.187 336 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 336 L C 2.145 178.981 176.870 -0.056 0.000 1.100 336 L CA 1.385 56.182 54.840 -0.071 0.000 0.765 336 L CB -0.468 41.600 42.059 0.015 0.000 0.904 336 L HN 0.471 nan 8.230 nan 0.000 0.437 337 L N -0.673 120.543 121.223 -0.012 0.000 2.017 337 L HA -0.232 4.107 4.340 -0.000 0.000 0.208 337 L C 2.337 179.220 176.870 0.021 0.000 1.073 337 L CA 1.478 56.315 54.840 -0.006 0.000 0.745 337 L CB -0.286 41.779 42.059 0.011 0.000 0.894 337 L HN 0.310 nan 8.230 nan 0.000 0.432 338 K N -0.416 120.009 120.400 0.043 0.000 2.442 338 K HA -0.095 4.224 4.320 -0.000 0.000 0.198 338 K C 1.773 178.441 176.600 0.113 0.000 1.044 338 K CA 0.793 57.135 56.287 0.092 0.000 0.948 338 K CB -0.275 32.277 32.500 0.087 0.000 0.762 338 K HN 0.461 nan 8.250 nan 0.000 0.472 339 G N 1.425 110.251 108.800 0.044 0.000 2.484 339 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 339 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 339 G C 0.480 175.403 174.900 0.038 0.000 1.130 339 G CA -0.166 44.957 45.100 0.038 0.000 0.784 339 G HN 0.132 nan 8.290 nan 0.000 0.543 340 L N 1.451 122.694 121.223 0.034 0.000 2.534 340 L HA 0.260 4.600 4.340 -0.000 0.000 0.271 340 L C 0.669 177.600 176.870 0.102 0.000 1.178 340 L CA 0.105 54.966 54.840 0.036 0.000 0.907 340 L CB 0.666 42.732 42.059 0.012 0.000 1.164 340 L HN -0.071 nan 8.230 nan 0.000 0.482 341 N N 0.998 119.747 118.700 0.081 0.000 2.516 341 N HA 0.132 4.872 4.740 -0.000 0.000 0.197 341 N C -0.430 175.156 175.510 0.128 0.000 1.064 341 N CA 0.900 54.016 53.050 0.110 0.000 0.866 341 N CB 0.528 39.035 38.487 0.033 0.000 1.255 341 N HN 0.795 nan 8.380 nan 0.000 0.447 342 T N -2.534 112.084 114.554 0.106 0.000 2.883 342 T HA 0.459 4.809 4.350 -0.000 0.000 0.301 342 T C -1.332 173.472 174.700 0.173 0.000 1.158 342 T CA -0.679 61.492 62.100 0.117 0.000 1.007 342 T CB 2.445 71.363 68.868 0.083 0.000 1.186 342 T HN 0.169 nan 8.240 nan 0.000 0.499 343 H N 0.975 120.057 119.070 0.021 0.000 3.212 343 H HA 0.180 4.736 4.556 -0.000 0.000 0.306 343 H C -0.841 174.490 175.328 0.005 0.000 1.198 343 H CA -0.651 55.404 56.048 0.011 0.000 1.532 343 H CB 0.549 30.314 29.762 0.005 0.000 2.133 343 H HN 0.957 nan 8.280 nan 0.000 0.395 344 K N 3.295 123.556 120.400 -0.232 0.000 3.077 344 K HA -0.229 4.091 4.320 -0.000 0.000 0.264 344 K C 0.891 177.412 176.600 -0.132 0.000 1.008 344 K CA 1.047 57.185 56.287 -0.249 0.000 0.740 344 K CB -1.530 30.703 32.500 -0.445 0.000 1.273 344 K HN 1.091 nan 8.250 nan 0.000 0.477 345 G N -0.330 108.433 108.800 -0.062 0.000 2.179 345 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 345 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 345 G C -0.102 174.787 174.900 -0.018 0.000 0.977 345 G CA 0.328 45.406 45.100 -0.036 0.000 0.641 345 G HN 0.211 nan 8.290 nan 0.000 0.533 346 R N -0.324 120.168 120.500 -0.015 0.000 2.368 346 R HA 0.578 4.917 4.340 -0.000 0.000 0.302 346 R C -0.292 176.043 176.300 0.059 0.000 1.002 346 R CA -1.048 55.058 56.100 0.009 0.000 0.929 346 R CB 1.454 31.748 30.300 -0.009 0.000 1.073 346 R HN 0.264 nan 8.270 nan 0.000 0.464 347 L N 2.981 124.252 121.223 0.080 0.000 2.261 347 L HA 0.216 4.556 4.340 -0.000 0.000 0.289 347 L C 0.830 177.809 176.870 0.182 0.000 1.059 347 L CA 0.397 55.323 54.840 0.143 0.000 0.816 347 L CB 1.113 43.274 42.059 0.170 0.000 1.191 347 L HN 0.750 nan 8.230 nan 0.000 0.431 348 T N 0.115 114.794 114.554 0.209 0.000 3.176 348 T HA 0.182 4.532 4.350 -0.000 0.000 0.263 348 T C 0.341 175.303 174.700 0.436 0.000 1.021 348 T CA -0.073 62.178 62.100 0.251 0.000 0.905 348 T CB -0.658 68.305 68.868 0.158 0.000 1.057 348 T HN 0.568 nan 8.240 nan 0.000 0.558 349 H N 2.068 121.310 119.070 0.287 0.000 2.708 349 H HA 0.280 4.835 4.556 -0.000 0.000 0.320 349 H C -2.093 173.196 175.328 -0.065 0.000 0.991 349 H CA -2.089 54.033 56.048 0.122 0.000 1.243 349 H CB 2.796 32.592 29.762 0.056 0.000 1.446 349 H HN -0.073 nan 8.280 nan 0.000 0.502 350 P HA -0.176 nan 4.420 nan 0.000 0.216 350 P C 1.421 178.474 177.300 -0.412 0.000 1.157 350 P CA 1.827 64.380 63.100 -0.911 0.000 0.880 350 P CB 0.046 31.109 31.700 -1.062 0.000 0.791 351 G N 0.351 108.915 108.800 -0.393 0.000 2.491 351 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.218 351 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.218 351 G C 1.810 176.706 174.900 -0.008 0.000 1.180 351 G CA 1.289 46.337 45.100 -0.087 0.000 0.774 351 G HN 0.209 nan 8.290 nan 0.000 0.562 352 V N 1.550 121.560 119.914 0.161 0.000 2.407 352 V HA -0.116 4.003 4.120 -0.000 0.000 0.248 352 V C 3.262 179.316 176.094 -0.068 0.000 1.055 352 V CA 1.951 64.239 62.300 -0.020 0.000 1.049 352 V CB -0.862 31.020 31.823 0.098 0.000 0.662 352 V HN 0.526 nan 8.190 nan 0.000 0.455 353 A N 0.008 122.843 122.820 0.026 0.000 1.835 353 A HA -0.279 4.041 4.320 -0.000 0.000 0.215 353 A C 2.276 179.865 177.584 0.010 0.000 1.199 353 A CA 1.894 53.972 52.037 0.068 0.000 0.615 353 A CB -0.696 18.374 19.000 0.117 0.000 0.838 353 A HN 0.568 nan 8.150 nan 0.000 0.444 354 E N -0.224 119.946 120.200 -0.050 0.000 2.219 354 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 354 E C 1.924 178.484 176.600 -0.067 0.000 0.998 354 E CA 1.121 57.490 56.400 -0.053 0.000 0.818 354 E CB -0.238 29.411 29.700 -0.085 0.000 0.741 354 E HN 0.563 nan 8.360 nan 0.000 0.477 355 A N -0.222 122.505 122.820 -0.155 0.000 1.929 355 A HA -0.068 4.251 4.320 -0.000 0.000 0.216 355 A C 1.279 178.720 177.584 -0.239 0.000 1.176 355 A CA 0.878 52.737 52.037 -0.296 0.000 0.628 355 A CB -0.145 18.514 19.000 -0.569 0.000 0.816 355 A HN 0.330 nan 8.150 nan 0.000 0.444 356 F N -0.851 119.117 119.950 0.031 0.000 2.688 356 F HA 0.404 4.930 4.527 -0.001 0.000 0.310 356 F C 1.510 177.325 175.800 0.025 0.000 1.098 356 F CA -0.551 57.465 58.000 0.027 0.000 1.228 356 F CB -0.184 38.834 39.000 0.029 0.000 1.042 356 F HN 0.275 nan 8.300 nan 0.000 0.557 357 G N 1.876 110.777 108.800 0.168 0.000 2.314 357 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 357 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 357 G C -0.342 174.630 174.900 0.120 0.000 1.059 357 G CA 0.059 45.227 45.100 0.113 0.000 0.982 357 G HN 0.321 nan 8.290 nan 0.000 0.505 358 L N -0.690 120.617 121.223 0.139 0.000 2.323 358 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 358 L C -1.983 174.960 176.870 0.123 0.000 1.012 358 L CA -2.645 52.273 54.840 0.130 0.000 0.820 358 L CB 1.968 44.129 42.059 0.169 0.000 1.334 358 L HN -0.108 nan 8.230 nan 0.000 0.427 359 P HA -0.053 nan 4.420 nan 0.000 0.262 359 P C -1.399 175.981 177.300 0.134 0.000 1.199 359 P CA 0.186 63.341 63.100 0.091 0.000 0.763 359 P CB -0.031 31.698 31.700 0.048 0.000 0.790 360 Y N 3.657 123.971 120.300 0.023 0.000 2.367 360 Y HA 0.357 4.907 4.550 -0.001 0.000 0.342 360 Y C -0.404 175.505 175.900 0.016 0.000 0.979 360 Y CA -0.428 57.684 58.100 0.020 0.000 1.161 360 Y CB 0.445 38.906 38.460 0.003 0.000 1.155 360 Y HN 0.212 nan 8.280 nan 0.000 0.503 361 T N 9.583 123.823 114.554 -0.524 0.000 2.767 361 T HA 0.331 4.680 4.350 -0.000 0.000 0.284 361 T C -2.724 171.517 174.700 -0.765 0.000 0.973 361 T CA -1.585 60.195 62.100 -0.533 0.000 0.996 361 T CB 1.208 69.954 68.868 -0.203 0.000 0.927 361 T HN 0.474 nan 8.240 nan 0.000 0.456 362 P HA 0.032 nan 4.420 nan 0.000 0.264 362 P C -1.557 175.662 177.300 -0.135 0.000 1.183 362 P CA -1.148 61.727 63.100 -0.374 0.000 0.763 362 P CB 0.306 31.895 31.700 -0.185 0.000 0.807 363 P HA -0.220 nan 4.420 nan 0.000 0.215 363 P C 1.328 178.637 177.300 0.016 0.000 1.157 363 P CA 1.686 64.809 63.100 0.038 0.000 0.868 363 P CB 0.116 31.864 31.700 0.080 0.000 0.788 364 E N -0.061 120.145 120.200 0.011 0.000 2.204 364 E HA -0.205 4.144 4.350 -0.000 0.000 0.195 364 E C 2.206 178.807 176.600 0.002 0.000 0.990 364 E CA 0.765 57.168 56.400 0.005 0.000 0.821 364 E CB -0.106 29.599 29.700 0.008 0.000 0.750 364 E HN 0.296 nan 8.360 nan 0.000 0.477 365 E N -0.472 119.720 120.200 -0.014 0.000 2.086 365 E HA -0.096 4.253 4.350 -0.000 0.000 0.190 365 E C 1.885 178.484 176.600 -0.002 0.000 0.975 365 E CA 0.734 57.121 56.400 -0.021 0.000 0.813 365 E CB -0.045 29.620 29.700 -0.057 0.000 0.768 365 E HN 0.282 nan 8.360 nan 0.000 0.457 366 A N 0.884 123.709 122.820 0.009 0.000 1.969 366 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 366 A C 2.038 179.731 177.584 0.181 0.000 1.169 366 A CA 0.717 52.791 52.037 0.062 0.000 0.635 366 A CB -0.413 18.633 19.000 0.076 0.000 0.810 366 A HN 0.306 nan 8.150 nan 0.000 0.445 367 L N -0.346 120.970 121.223 0.155 0.000 2.046 367 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 367 L C 1.699 178.642 176.870 0.121 0.000 1.077 367 L CA 1.564 56.484 54.840 0.134 0.000 0.747 367 L CB -0.528 41.521 42.059 -0.017 0.000 0.896 367 L HN 0.293 nan 8.230 nan 0.000 0.432 368 R N -0.543 119.994 120.500 0.063 0.000 3.541 368 R HA 0.420 4.760 4.340 -0.000 0.000 0.277 368 R C -0.048 176.271 176.300 0.032 0.000 1.539 368 R CA 0.306 56.430 56.100 0.040 0.000 1.338 368 R CB -0.316 29.995 30.300 0.018 0.000 1.343 368 R HN 0.364 nan 8.270 nan 0.000 0.623 369 G N 0.000 108.826 108.800 0.044 0.000 5.446 369 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 369 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 369 G CA 0.000 45.106 45.100 0.009 0.000 0.502 369 G HN 0.000 nan 8.290 nan 0.000 0.925