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 2qkf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDIKINDITL GNNSPFVLFG GINVLESLDS TLQTCAHYVE VTRKLGIPYI DATA SEQUENCE FKASFDKANR SSIHSYRGVG LEEGLKIFEK VKAEFGIPVI TDVHEPHQCQ DATA SEQUENCE PVAEVCDVIQ LPAFLARQTD LVVAMAKTGN VVNIKKPQFL SPSQMKNIVE DATA SEQUENCE KFHEAGNGKL ILCERGSSFG YDNLVVDMLG FGVMKQTCGN LPVIFDVTHS DATA SEQUENCE LQXXXXXXXX XXGRRAQALD LALAGMATRL AGLFLESXXX XXXXXXXXXX DATA SEQUENCE XXXXXLLEDF LIRIKALDDL IKSQPILTI 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 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N 4.373 124.786 120.400 0.023 0.000 2.294 2 D HA 0.685 5.325 4.640 0.000 0.000 0.250 2 D C -0.608 175.707 176.300 0.024 0.000 1.058 2 D CA 0.071 54.087 54.000 0.026 0.000 0.950 2 D CB 1.733 42.546 40.800 0.022 0.000 1.158 2 D HN 0.543 nan 8.370 nan 0.000 0.453 3 I N 1.312 121.899 120.570 0.029 0.000 2.466 3 I HA 0.155 4.325 4.170 0.000 0.000 0.289 3 I C -0.107 176.023 176.117 0.022 0.000 1.026 3 I CA -0.964 60.352 61.300 0.026 0.000 1.078 3 I CB 1.537 39.557 38.000 0.033 0.000 1.249 3 I HN -0.164 nan 8.210 nan 0.000 0.429 4 K N 7.182 127.589 120.400 0.012 0.000 2.258 4 K HA 0.538 4.858 4.320 0.000 0.000 0.284 4 K C -0.587 176.014 176.600 0.001 0.000 1.051 4 K CA -0.218 56.072 56.287 0.005 0.000 0.923 4 K CB 1.368 33.869 32.500 0.001 0.000 1.046 4 K HN 0.536 nan 8.250 nan 0.000 0.474 5 I N 4.682 125.247 120.570 -0.007 0.000 2.464 5 I HA 0.065 4.235 4.170 0.000 0.000 0.277 5 I C 0.095 176.195 176.117 -0.028 0.000 1.040 5 I CA -0.480 60.810 61.300 -0.017 0.000 1.153 5 I CB 0.681 38.667 38.000 -0.023 0.000 1.274 5 I HN 0.610 nan 8.210 nan 0.000 0.469 6 N N 3.738 122.426 118.700 -0.020 0.000 1.241 6 N HA -0.293 4.447 4.740 0.000 0.000 0.135 6 N C 0.590 176.090 175.510 -0.017 0.000 0.723 6 N CA 1.974 55.013 53.050 -0.018 0.000 0.950 6 N CB -0.531 37.943 38.487 -0.021 0.000 1.215 6 N HN 0.568 nan 8.380 nan 0.000 0.520 7 D N 1.144 121.532 120.400 -0.019 0.000 2.349 7 D HA 0.192 4.832 4.640 0.000 0.000 0.224 7 D C 0.460 176.747 176.300 -0.023 0.000 1.029 7 D CA 0.309 54.299 54.000 -0.017 0.000 0.879 7 D CB 0.016 40.808 40.800 -0.013 0.000 0.906 7 D HN 0.377 nan 8.370 nan 0.000 0.528 8 I N 1.063 121.614 120.570 -0.033 0.000 2.395 8 I HA 0.056 4.226 4.170 0.000 0.000 0.289 8 I C 0.286 176.389 176.117 -0.023 0.000 1.023 8 I CA 0.008 61.283 61.300 -0.041 0.000 1.350 8 I CB 1.335 39.290 38.000 -0.074 0.000 1.409 8 I HN -0.345 nan 8.210 nan 0.000 0.507 9 T N 7.511 122.056 114.554 -0.015 0.000 2.743 9 T HA 0.370 4.720 4.350 0.000 0.000 0.292 9 T C -0.391 174.318 174.700 0.014 0.000 0.972 9 T CA -0.329 61.772 62.100 0.002 0.000 0.967 9 T CB 0.762 69.633 68.868 0.005 0.000 0.926 9 T HN 0.220 nan 8.240 nan 0.000 0.459 10 L N 4.072 125.315 121.223 0.034 0.000 2.272 10 L HA 0.805 5.145 4.340 0.000 0.000 0.289 10 L C 0.136 177.048 176.870 0.069 0.000 1.032 10 L CA 0.440 55.322 54.840 0.071 0.000 0.810 10 L CB 0.417 42.543 42.059 0.111 0.000 1.205 10 L HN 0.784 nan 8.230 nan 0.000 0.422 11 G N 3.032 111.878 108.800 0.076 0.000 2.489 11 G HA2 0.105 4.065 3.960 0.000 0.000 0.291 11 G HA3 0.105 4.065 3.960 0.000 0.000 0.291 11 G C -0.325 174.613 174.900 0.064 0.000 1.487 11 G CA -0.694 44.443 45.100 0.062 0.000 0.795 11 G HN 0.392 nan 8.290 nan 0.000 0.513 12 N N 0.030 118.759 118.700 0.049 0.000 2.512 12 N HA -0.057 4.683 4.740 0.000 0.000 0.183 12 N C 1.057 176.588 175.510 0.034 0.000 1.073 12 N CA 0.587 53.661 53.050 0.040 0.000 0.911 12 N CB 0.226 38.728 38.487 0.026 0.000 0.964 12 N HN 0.400 nan 8.380 nan 0.000 0.447 13 N N -0.543 118.177 118.700 0.035 0.000 2.205 13 N HA 0.108 4.848 4.740 0.000 0.000 0.201 13 N C -0.417 175.115 175.510 0.037 0.000 1.128 13 N CA 0.057 53.126 53.050 0.030 0.000 0.867 13 N CB 0.599 39.099 38.487 0.022 0.000 0.996 13 N HN -0.073 nan 8.380 nan 0.000 0.503 14 S N 1.238 116.967 115.700 0.048 0.000 2.651 14 S HA 0.505 4.975 4.470 0.000 0.000 0.291 14 S C -2.479 172.162 174.600 0.070 0.000 1.141 14 S CA -1.069 57.160 58.200 0.047 0.000 1.027 14 S CB 1.700 64.924 63.200 0.040 0.000 1.043 14 S HN -0.028 nan 8.310 nan 0.000 0.530 15 P HA 0.076 nan 4.420 nan 0.000 0.265 15 P C -0.335 177.011 177.300 0.076 0.000 1.187 15 P CA -0.196 62.948 63.100 0.073 0.000 0.766 15 P CB -0.047 31.661 31.700 0.012 0.000 0.820 16 F N 2.340 122.319 119.950 0.048 0.000 2.518 16 F HA 0.349 4.876 4.527 0.000 0.000 0.359 16 F C -0.506 175.345 175.800 0.085 0.000 1.118 16 F CA -0.773 57.273 58.000 0.078 0.000 1.287 16 F CB 0.094 39.146 39.000 0.086 0.000 1.132 16 F HN -0.009 nan 8.300 nan 0.000 0.587 17 V N 5.771 125.682 119.914 -0.004 0.000 2.439 17 V HA 0.262 4.382 4.120 0.000 0.000 0.282 17 V C -0.191 175.933 176.094 0.051 0.000 1.039 17 V CA -0.832 61.374 62.300 -0.155 0.000 0.913 17 V CB 1.247 32.994 31.823 -0.126 0.000 0.983 17 V HN 0.846 nan 8.190 nan 0.000 0.460 18 L N 5.749 126.924 121.223 -0.080 0.000 2.290 18 L HA 0.547 4.887 4.340 0.000 0.000 0.284 18 L C -0.933 175.947 176.870 0.015 0.000 1.078 18 L CA 0.504 55.471 54.840 0.211 0.000 0.815 18 L CB 0.377 42.604 42.059 0.279 0.000 1.162 18 L HN 0.441 nan 8.230 nan 0.000 0.435 19 F N 4.194 124.176 119.950 0.053 0.000 2.426 19 F HA 0.813 5.340 4.527 0.000 0.000 0.348 19 F C 0.794 176.397 175.800 -0.328 0.000 1.124 19 F CA -0.389 57.498 58.000 -0.187 0.000 1.008 19 F CB 1.730 40.614 39.000 -0.192 0.000 1.139 19 F HN 0.606 nan 8.300 nan 0.000 0.452 20 G N 0.330 108.973 108.800 -0.262 0.000 2.489 20 G HA2 0.572 4.532 3.960 0.000 0.000 0.291 20 G HA3 0.572 4.532 3.960 0.000 0.000 0.291 20 G C -0.759 173.685 174.900 -0.759 0.000 1.487 20 G CA -0.014 44.821 45.100 -0.442 0.000 0.795 20 G HN 1.032 nan 8.290 nan 0.000 0.513 21 G N -0.655 107.737 108.800 -0.680 0.000 2.667 21 G HA2 0.589 4.549 3.960 0.000 0.000 0.081 21 G HA3 0.589 4.549 3.960 0.000 0.000 0.081 21 G C -0.687 174.164 174.900 -0.081 0.000 1.105 21 G CA 0.378 45.145 45.100 -0.555 0.000 1.326 21 G HN 1.698 nan 8.290 nan 0.000 0.603 22 I N -1.318 119.175 120.570 -0.128 0.000 3.002 22 I HA 0.696 4.866 4.170 0.000 0.000 0.310 22 I C 0.835 176.956 176.117 0.008 0.000 1.087 22 I CA -0.814 60.511 61.300 0.042 0.000 1.017 22 I CB 2.185 40.277 38.000 0.153 0.000 1.226 22 I HN 0.396 nan 8.210 nan 0.000 0.443 23 N N 2.258 120.995 118.700 0.061 0.000 2.022 23 N HA -0.028 4.712 4.740 0.000 0.000 0.194 23 N C -0.005 175.547 175.510 0.069 0.000 1.057 23 N CA 1.617 54.710 53.050 0.073 0.000 0.849 23 N CB 0.142 38.681 38.487 0.087 0.000 1.044 23 N HN 0.506 nan 8.380 nan 0.000 0.424 24 V N 0.954 120.919 119.914 0.086 0.000 2.656 24 V HA 0.353 4.473 4.120 0.000 0.000 0.307 24 V C -0.547 175.618 176.094 0.119 0.000 1.051 24 V CA -0.892 61.458 62.300 0.084 0.000 0.893 24 V CB 1.918 33.785 31.823 0.073 0.000 0.999 24 V HN 0.177 nan 8.190 nan 0.000 0.426 25 L N 3.701 124.985 121.223 0.101 0.000 2.462 25 L HA 0.178 4.518 4.340 0.000 0.000 0.272 25 L C 1.133 178.114 176.870 0.186 0.000 1.166 25 L CA 0.359 55.261 54.840 0.103 0.000 0.880 25 L CB 0.663 42.735 42.059 0.021 0.000 1.142 25 L HN 0.806 nan 8.230 nan 0.000 0.473 26 E N 2.139 122.452 120.200 0.189 0.000 2.134 26 E HA 0.059 4.409 4.350 0.000 0.000 0.194 26 E C 0.163 176.850 176.600 0.144 0.000 0.937 26 E CA 0.567 57.102 56.400 0.226 0.000 0.874 26 E CB 0.600 30.382 29.700 0.137 0.000 0.853 26 E HN 0.649 nan 8.360 nan 0.000 0.471 27 S N -1.201 114.551 115.700 0.087 0.000 2.596 27 S HA 0.255 4.725 4.470 0.000 0.000 0.270 27 S C 0.479 175.099 174.600 0.033 0.000 1.155 27 S CA -0.432 57.801 58.200 0.055 0.000 0.827 27 S CB 0.859 64.083 63.200 0.040 0.000 1.130 27 S HN 0.169 nan 8.310 nan 0.000 0.467 28 L N 1.272 122.506 121.223 0.018 0.000 2.012 28 L HA 0.011 4.351 4.340 0.000 0.000 0.210 28 L C 1.771 178.650 176.870 0.015 0.000 1.073 28 L CA 2.335 57.177 54.840 0.004 0.000 0.748 28 L CB -1.127 40.931 42.059 -0.001 0.000 0.891 28 L HN 0.835 nan 8.230 nan 0.000 0.431 29 D N -1.093 119.319 120.400 0.020 0.000 2.097 29 D HA -0.193 4.447 4.640 0.000 0.000 0.195 29 D C 2.345 178.668 176.300 0.038 0.000 0.989 29 D CA 1.548 55.563 54.000 0.025 0.000 0.827 29 D CB -0.279 40.532 40.800 0.019 0.000 0.966 29 D HN 0.431 nan 8.370 nan 0.000 0.456 30 S N -0.423 115.302 115.700 0.042 0.000 2.356 30 S HA -0.143 4.327 4.470 0.000 0.000 0.223 30 S C 2.001 176.646 174.600 0.075 0.000 1.032 30 S CA 1.895 60.129 58.200 0.056 0.000 1.005 30 S CB -0.354 62.883 63.200 0.060 0.000 0.867 30 S HN 0.224 nan 8.310 nan 0.000 0.449 31 T N 2.937 117.529 114.554 0.064 0.000 2.708 31 T HA -0.005 4.345 4.350 0.000 0.000 0.266 31 T C 1.772 176.473 174.700 0.001 0.000 1.037 31 T CA 1.543 63.673 62.100 0.051 0.000 1.146 31 T CB -0.472 68.390 68.868 -0.011 0.000 0.865 31 T HN 0.326 nan 8.240 nan 0.000 0.435 32 L N 0.730 121.978 121.223 0.042 0.000 2.131 32 L HA -0.121 4.219 4.340 0.000 0.000 0.210 32 L C 2.926 179.891 176.870 0.158 0.000 1.092 32 L CA 1.231 56.161 54.840 0.151 0.000 0.759 32 L CB -0.572 41.574 42.059 0.145 0.000 0.903 32 L HN 0.330 nan 8.230 nan 0.000 0.435 33 Q N -0.255 119.607 119.800 0.104 0.000 2.050 33 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 33 Q C 2.081 178.139 176.000 0.098 0.000 0.980 33 Q CA 2.334 58.193 55.803 0.093 0.000 0.840 33 Q CB 0.047 28.824 28.738 0.065 0.000 0.898 33 Q HN 0.437 nan 8.270 nan 0.000 0.424 34 T N -0.174 114.453 114.554 0.122 0.000 2.812 34 T HA -0.153 4.197 4.350 0.000 0.000 0.264 34 T C 1.877 176.729 174.700 0.252 0.000 1.042 34 T CA 1.034 63.256 62.100 0.203 0.000 1.140 34 T CB -0.580 68.457 68.868 0.282 0.000 0.870 34 T HN 0.430 nan 8.240 nan 0.000 0.445 35 C N 1.855 121.208 119.300 0.088 0.000 2.413 35 C HA -0.002 4.458 4.460 0.000 0.000 0.276 35 C C 3.137 177.913 174.990 -0.356 0.000 1.248 35 C CA 0.810 59.737 59.018 -0.151 0.000 1.742 35 C CB -1.462 25.863 27.740 -0.691 0.000 2.017 35 C HN 0.609 nan 8.230 nan 0.000 0.481 36 A N -0.807 121.830 122.820 -0.306 0.000 1.917 36 A HA -0.266 4.054 4.320 0.000 0.000 0.219 36 A C 1.944 179.490 177.584 -0.063 0.000 1.182 36 A CA 2.449 54.383 52.037 -0.172 0.000 0.633 36 A CB -1.161 17.932 19.000 0.155 0.000 0.819 36 A HN 0.861 nan 8.150 nan 0.000 0.448 37 H N -1.849 117.165 119.070 -0.093 0.000 2.299 37 H HA -0.148 4.408 4.556 0.000 0.000 0.302 37 H C 1.779 176.981 175.328 -0.211 0.000 1.078 37 H CA 2.125 58.091 56.048 -0.136 0.000 1.323 37 H CB -0.526 29.137 29.762 -0.164 0.000 1.381 37 H HN 0.548 nan 8.280 nan 0.000 0.498 38 Y N -0.557 119.501 120.300 -0.404 0.000 2.128 38 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 38 Y C 2.871 178.319 175.900 -0.752 0.000 1.154 38 Y CA 1.488 59.183 58.100 -0.675 0.000 1.149 38 Y CB -0.536 37.446 38.460 -0.797 0.000 0.976 38 Y HN 0.078 nan 8.280 nan 0.000 0.505 39 V N 0.169 119.842 119.914 -0.403 0.000 2.295 39 V HA -0.283 3.837 4.120 0.000 0.000 0.246 39 V C 2.410 178.393 176.094 -0.185 0.000 1.049 39 V CA 2.208 64.339 62.300 -0.281 0.000 1.024 39 V CB -0.535 31.119 31.823 -0.281 0.000 0.648 39 V HN 0.454 nan 8.190 nan 0.000 0.447 40 E N 0.253 120.353 120.200 -0.167 0.000 2.077 40 E HA -0.184 4.166 4.350 0.000 0.000 0.193 40 E C 2.191 178.702 176.600 -0.147 0.000 0.989 40 E CA 1.733 58.072 56.400 -0.103 0.000 0.800 40 E CB -0.044 29.630 29.700 -0.043 0.000 0.746 40 E HN 0.443 nan 8.360 nan 0.000 0.452 41 V N 1.289 121.039 119.914 -0.273 0.000 2.358 41 V HA -0.233 3.887 4.120 0.000 0.000 0.246 41 V C 2.801 178.796 176.094 -0.165 0.000 1.047 41 V CA 2.250 64.404 62.300 -0.244 0.000 1.035 41 V CB -1.013 30.577 31.823 -0.389 0.000 0.658 41 V HN 0.504 nan 8.190 nan 0.000 0.452 42 T N -1.449 112.984 114.554 -0.203 0.000 2.821 42 T HA -0.193 4.158 4.350 0.000 0.000 0.267 42 T C 1.992 176.645 174.700 -0.078 0.000 1.046 42 T CA 1.119 63.139 62.100 -0.134 0.000 1.139 42 T CB -0.345 68.423 68.868 -0.167 0.000 0.871 42 T HN 0.359 nan 8.240 nan 0.000 0.454 43 R N 1.032 121.490 120.500 -0.070 0.000 2.092 43 R HA 0.050 4.390 4.340 0.000 0.000 0.231 43 R C 2.686 178.970 176.300 -0.026 0.000 1.119 43 R CA 1.341 57.423 56.100 -0.031 0.000 0.970 43 R CB -0.249 30.044 30.300 -0.011 0.000 0.864 43 R HN 0.455 nan 8.270 nan 0.000 0.440 44 K N 0.884 121.262 120.400 -0.036 0.000 2.147 44 K HA -0.114 4.206 4.320 0.000 0.000 0.205 44 K C 1.458 178.050 176.600 -0.015 0.000 1.049 44 K CA 1.174 57.447 56.287 -0.023 0.000 0.936 44 K CB 0.131 32.614 32.500 -0.029 0.000 0.722 44 K HN 0.166 nan 8.250 nan 0.000 0.446 45 L N -0.709 120.503 121.223 -0.018 0.000 2.693 45 L HA 0.252 4.592 4.340 0.000 0.000 0.235 45 L C 0.754 177.620 176.870 -0.008 0.000 1.127 45 L CA 0.188 55.026 54.840 -0.002 0.000 0.914 45 L CB 0.692 42.760 42.059 0.014 0.000 1.193 45 L HN 0.397 nan 8.230 nan 0.000 0.502 46 G N 1.832 110.619 108.800 -0.021 0.000 2.272 46 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 46 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 46 G C -0.052 174.814 174.900 -0.058 0.000 1.067 46 G CA -0.035 45.048 45.100 -0.029 0.000 0.902 46 G HN 0.304 nan 8.290 nan 0.000 0.500 47 I N 0.874 121.394 120.570 -0.084 0.000 2.336 47 I HA 0.308 4.478 4.170 0.000 0.000 0.292 47 I C -1.853 174.172 176.117 -0.154 0.000 0.991 47 I CA -2.607 58.584 61.300 -0.181 0.000 1.227 47 I CB 1.754 39.625 38.000 -0.215 0.000 1.366 47 I HN -0.106 nan 8.210 nan 0.000 0.466 48 P HA 0.033 nan 4.420 nan 0.000 0.268 48 P C -1.417 175.816 177.300 -0.113 0.000 1.205 48 P CA 0.181 63.198 63.100 -0.138 0.000 0.771 48 P CB 0.276 31.877 31.700 -0.166 0.000 0.858 49 Y N 3.032 123.200 120.300 -0.219 0.000 2.421 49 Y HA 0.573 5.123 4.550 0.000 0.000 0.339 49 Y C -1.401 174.352 175.900 -0.246 0.000 0.996 49 Y CA -1.147 56.817 58.100 -0.226 0.000 1.046 49 Y CB 1.267 39.646 38.460 -0.134 0.000 1.226 49 Y HN 0.217 nan 8.280 nan 0.000 0.445 50 I N 7.511 127.474 120.570 -1.012 0.000 2.389 50 I HA 0.238 4.409 4.170 0.000 0.000 0.288 50 I C -0.990 174.485 176.117 -1.070 0.000 0.999 50 I CA -0.897 59.857 61.300 -0.909 0.000 1.129 50 I CB 1.294 38.815 38.000 -0.799 0.000 1.288 50 I HN 0.589 nan 8.210 nan 0.000 0.444 51 F N 7.689 127.069 119.950 -0.951 0.000 2.467 51 F HA 0.324 4.851 4.527 0.000 0.000 0.362 51 F C 0.186 175.873 175.800 -0.190 0.000 1.090 51 F CA -0.031 57.633 58.000 -0.560 0.000 1.202 51 F CB 0.519 39.379 39.000 -0.233 0.000 1.113 51 F HN 0.364 nan 8.300 nan 0.000 0.541 52 K N 5.189 124.980 120.400 -1.014 0.000 2.221 52 K HA 0.830 5.150 4.320 0.000 0.000 0.258 52 K C -1.685 174.446 176.600 -0.782 0.000 0.944 52 K CA -0.672 55.221 56.287 -0.655 0.000 0.823 52 K CB 1.396 33.621 32.500 -0.460 0.000 1.113 52 K HN 0.838 nan 8.250 nan 0.000 0.431 53 A N 1.968 124.681 122.820 -0.178 0.000 2.608 53 A HA 0.509 4.829 4.320 0.000 0.000 0.292 53 A C -1.415 176.325 177.584 0.259 0.000 1.066 53 A CA -0.831 51.210 52.037 0.007 0.000 0.676 53 A CB 1.727 20.751 19.000 0.041 0.000 1.277 53 A HN 0.567 nan 8.150 nan 0.000 0.413 54 S N 0.558 116.355 115.700 0.161 0.000 2.480 54 S HA 0.479 4.949 4.470 0.000 0.000 0.286 54 S C 0.564 175.253 174.600 0.147 0.000 1.180 54 S CA -0.158 58.120 58.200 0.129 0.000 1.075 54 S CB 0.355 63.564 63.200 0.014 0.000 0.996 54 S HN 0.982 nan 8.310 nan 0.000 0.487 55 F N 0.883 120.946 119.950 0.188 0.000 2.473 55 F HA 0.431 4.958 4.527 0.000 0.000 0.294 55 F C 0.465 176.294 175.800 0.049 0.000 1.103 55 F CA 0.030 58.099 58.000 0.115 0.000 1.442 55 F CB 0.225 39.343 39.000 0.197 0.000 1.097 55 F HN 0.444 nan 8.300 nan 0.000 0.547 56 D N 1.185 121.180 120.400 -0.674 0.000 2.319 56 D HA 0.171 4.811 4.640 0.000 0.000 0.237 56 D C -1.567 174.611 176.300 -0.204 0.000 1.353 56 D CA -0.357 53.429 54.000 -0.356 0.000 0.992 56 D CB 0.928 41.576 40.800 -0.254 0.000 1.368 56 D HN 0.208 nan 8.370 nan 0.000 0.564 57 K N 2.103 122.423 120.400 -0.133 0.000 2.248 57 K HA 0.648 4.968 4.320 0.000 0.000 0.281 57 K C 0.614 177.125 176.600 -0.147 0.000 1.054 57 K CA -0.315 55.915 56.287 -0.094 0.000 0.903 57 K CB 1.234 33.692 32.500 -0.070 0.000 1.077 57 K HN 0.346 nan 8.250 nan 0.000 0.474 58 A N 3.739 126.386 122.820 -0.288 0.000 2.095 58 A HA -0.022 4.298 4.320 0.000 0.000 0.212 58 A C 0.741 178.188 177.584 -0.228 0.000 1.162 58 A CA 0.449 52.257 52.037 -0.382 0.000 0.753 58 A CB -0.156 18.348 19.000 -0.826 0.000 0.840 58 A HN 0.739 nan 8.150 nan 0.000 0.468 59 N N 1.289 119.869 118.700 -0.200 0.000 2.918 59 N HA 0.176 4.916 4.740 0.000 0.000 0.247 59 N C -0.533 174.862 175.510 -0.191 0.000 1.117 59 N CA -0.150 52.708 53.050 -0.320 0.000 1.005 59 N CB -0.198 37.991 38.487 -0.497 0.000 1.297 59 N HN 0.321 nan 8.380 nan 0.000 0.513 60 R N 0.280 120.685 120.500 -0.158 0.000 2.720 60 R HA 0.302 4.642 4.340 0.000 0.000 0.272 60 R C 1.363 177.610 176.300 -0.087 0.000 0.991 60 R CA -0.577 55.466 56.100 -0.095 0.000 1.010 60 R CB 0.988 31.244 30.300 -0.074 0.000 1.141 60 R HN 0.505 nan 8.270 nan 0.000 0.494 61 S N -0.099 115.572 115.700 -0.048 0.000 2.382 61 S HA -0.069 4.401 4.470 0.000 0.000 0.228 61 S C 0.678 175.254 174.600 -0.039 0.000 1.027 61 S CA 0.635 58.813 58.200 -0.037 0.000 0.991 61 S CB 0.087 63.283 63.200 -0.008 0.000 0.823 61 S HN 0.452 nan 8.310 nan 0.000 0.469 62 S N 0.009 115.689 115.700 -0.033 0.000 2.632 62 S HA 0.555 5.025 4.470 0.000 0.000 0.289 62 S C 0.787 175.340 174.600 -0.079 0.000 1.115 62 S CA -0.760 57.417 58.200 -0.039 0.000 0.889 62 S CB 1.432 64.635 63.200 0.006 0.000 1.116 62 S HN 0.069 nan 8.310 nan 0.000 0.486 63 I N 1.641 122.123 120.570 -0.147 0.000 2.151 63 I HA -0.176 3.994 4.170 0.000 0.000 0.243 63 I C 1.544 177.465 176.117 -0.326 0.000 1.080 63 I CA 1.922 63.039 61.300 -0.305 0.000 1.339 63 I CB -1.037 36.651 38.000 -0.521 0.000 1.039 63 I HN 0.670 nan 8.210 nan 0.000 0.409 64 H N -0.250 118.830 119.070 0.018 0.000 2.549 64 H HA 0.288 4.844 4.556 0.000 0.000 0.279 64 H C 0.725 176.089 175.328 0.061 0.000 1.018 64 H CA -0.183 55.888 56.048 0.039 0.000 1.175 64 H CB 0.290 30.073 29.762 0.034 0.000 1.485 64 H HN 0.128 nan 8.280 nan 0.000 0.543 65 S N 1.406 117.178 115.700 0.120 0.000 2.558 65 S HA -0.106 4.364 4.470 0.000 0.000 0.288 65 S C -0.025 174.676 174.600 0.169 0.000 1.318 65 S CA -0.161 58.111 58.200 0.121 0.000 1.056 65 S CB 0.355 63.594 63.200 0.065 0.000 0.853 65 S HN 0.285 nan 8.310 nan 0.000 0.505 66 Y N 3.825 124.153 120.300 0.047 0.000 2.721 66 Y HA -0.001 4.549 4.550 0.000 0.000 0.329 66 Y C 1.715 177.638 175.900 0.040 0.000 1.211 66 Y CA -0.471 57.658 58.100 0.048 0.000 1.512 66 Y CB 0.321 38.809 38.460 0.047 0.000 1.249 66 Y HN 0.695 nan 8.280 nan 0.000 0.549 67 R N 3.438 123.762 120.500 -0.294 0.000 2.236 67 R HA 0.357 4.697 4.340 0.000 0.000 0.208 67 R C 0.631 176.690 176.300 -0.401 0.000 1.036 67 R CA 0.668 56.604 56.100 -0.273 0.000 1.001 67 R CB -0.106 30.091 30.300 -0.172 0.000 0.896 67 R HN 0.875 nan 8.270 nan 0.000 0.464 68 G N 0.007 108.257 108.800 -0.916 0.000 2.423 68 G HA2 -0.180 3.780 3.960 0.000 0.000 0.684 68 G HA3 -0.180 3.780 3.960 0.000 0.000 0.684 68 G C 0.302 174.863 174.900 -0.566 0.000 1.309 68 G CA -0.414 44.325 45.100 -0.601 0.000 0.950 68 G HN 0.366 nan 8.290 nan 0.000 0.587 69 V N -1.129 118.744 119.914 -0.067 0.000 2.913 69 V HA 0.453 4.573 4.120 0.000 0.000 0.260 69 V C 1.870 178.031 176.094 0.111 0.000 1.098 69 V CA 1.818 64.189 62.300 0.118 0.000 1.121 69 V CB -1.119 30.801 31.823 0.162 0.000 0.714 69 V HN 2.864 nan 8.190 nan 0.000 0.487 70 G N -0.492 108.398 108.800 0.150 0.000 2.661 70 G HA2 -0.130 3.830 3.960 0.000 0.000 0.685 70 G HA3 -0.130 3.830 3.960 0.000 0.000 0.685 70 G C -0.339 174.741 174.900 0.299 0.000 1.298 70 G CA -0.122 45.126 45.100 0.246 0.000 0.855 70 G HN 0.722 nan 8.290 nan 0.000 0.560 71 L N 0.200 121.565 121.223 0.237 0.000 1.970 71 L HA 0.078 4.418 4.340 0.000 0.000 0.212 71 L C 2.592 179.400 176.870 -0.102 0.000 1.071 71 L CA 3.192 57.964 54.840 -0.112 0.000 0.751 71 L CB -0.597 41.423 42.059 -0.065 0.000 0.889 71 L HN 0.888 nan 8.230 nan 0.000 0.432 72 E N -0.872 119.322 120.200 -0.010 0.000 2.017 72 E HA -0.305 4.045 4.350 0.000 0.000 0.193 72 E C 2.106 178.711 176.600 0.008 0.000 0.997 72 E CA 1.454 57.851 56.400 -0.006 0.000 0.804 72 E CB -0.108 29.602 29.700 0.018 0.000 0.757 72 E HN 0.532 nan 8.360 nan 0.000 0.448 73 E N -0.173 120.048 120.200 0.035 0.000 2.106 73 E HA -0.092 4.258 4.350 0.000 0.000 0.192 73 E C 1.841 178.460 176.600 0.032 0.000 0.984 73 E CA 1.480 57.904 56.400 0.040 0.000 0.806 73 E CB -0.668 29.069 29.700 0.062 0.000 0.750 73 E HN 0.344 nan 8.360 nan 0.000 0.458 74 G N 0.698 109.526 108.800 0.048 0.000 2.440 74 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 74 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 74 G C 1.587 176.528 174.900 0.068 0.000 1.154 74 G CA 0.958 46.085 45.100 0.046 0.000 0.767 74 G HN 0.317 nan 8.290 nan 0.000 0.552 75 L N -0.195 121.066 121.223 0.064 0.000 2.093 75 L HA -0.015 4.325 4.340 0.000 0.000 0.208 75 L C 2.942 179.879 176.870 0.112 0.000 1.085 75 L CA 1.028 55.945 54.840 0.128 0.000 0.755 75 L CB -0.302 41.749 42.059 -0.013 0.000 0.904 75 L HN 0.183 nan 8.230 nan 0.000 0.435 76 K N 0.380 120.810 120.400 0.050 0.000 2.057 76 K HA -0.154 4.166 4.320 0.000 0.000 0.207 76 K C 2.078 178.700 176.600 0.035 0.000 1.049 76 K CA 1.351 57.660 56.287 0.037 0.000 0.931 76 K CB -0.184 32.328 32.500 0.020 0.000 0.714 76 K HN 0.239 nan 8.250 nan 0.000 0.440 77 I N 0.187 120.759 120.570 0.003 0.000 2.179 77 I HA -0.281 3.889 4.170 0.000 0.000 0.242 77 I C 2.056 178.164 176.117 -0.015 0.000 1.088 77 I CA 1.483 62.753 61.300 -0.049 0.000 1.357 77 I CB -0.308 37.615 38.000 -0.129 0.000 1.051 77 I HN 0.083 nan 8.210 nan 0.000 0.409 78 F N 1.128 121.122 119.950 0.073 0.000 2.126 78 F HA -0.250 4.277 4.527 0.000 0.000 0.299 78 F C 2.594 178.420 175.800 0.042 0.000 1.096 78 F CA 1.364 59.413 58.000 0.082 0.000 1.255 78 F CB -0.336 38.716 39.000 0.087 0.000 0.997 78 F HN 0.084 nan 8.300 nan 0.000 0.479 79 E N 0.061 120.385 120.200 0.207 0.000 2.085 79 E HA -0.237 4.113 4.350 0.000 0.000 0.194 79 E C 2.203 178.844 176.600 0.067 0.000 0.994 79 E CA 0.964 57.427 56.400 0.106 0.000 0.801 79 E CB -0.158 29.580 29.700 0.063 0.000 0.743 79 E HN 0.220 nan 8.360 nan 0.000 0.453 80 K N 0.725 121.154 120.400 0.049 0.000 2.057 80 K HA -0.111 4.209 4.320 0.000 0.000 0.207 80 K C 2.210 178.811 176.600 0.001 0.000 1.049 80 K CA 0.705 56.994 56.287 0.003 0.000 0.931 80 K CB -0.382 32.109 32.500 -0.014 0.000 0.714 80 K HN 0.036 nan 8.250 nan 0.000 0.440 81 V N 1.618 121.570 119.914 0.062 0.000 2.287 81 V HA -0.275 3.845 4.120 0.000 0.000 0.248 81 V C 2.274 178.475 176.094 0.179 0.000 1.053 81 V CA 1.823 64.209 62.300 0.144 0.000 1.027 81 V CB -0.340 31.521 31.823 0.064 0.000 0.646 81 V HN 0.348 nan 8.190 nan 0.000 0.447 82 K N 0.139 120.620 120.400 0.136 0.000 2.026 82 K HA -0.137 4.183 4.320 0.000 0.000 0.208 82 K C 2.314 178.944 176.600 0.051 0.000 1.048 82 K CA 1.559 57.908 56.287 0.103 0.000 0.929 82 K CB -0.476 32.072 32.500 0.080 0.000 0.713 82 K HN 0.476 nan 8.250 nan 0.000 0.439 83 A N 1.367 124.194 122.820 0.011 0.000 1.877 83 A HA -0.242 4.078 4.320 0.000 0.000 0.216 83 A C 2.115 179.643 177.584 -0.092 0.000 1.186 83 A CA 1.817 53.835 52.037 -0.032 0.000 0.620 83 A CB -0.484 18.493 19.000 -0.038 0.000 0.822 83 A HN 0.417 nan 8.150 nan 0.000 0.443 84 E N -1.399 118.688 120.200 -0.189 0.000 2.072 84 E HA -0.127 4.223 4.350 0.000 0.000 0.191 84 E C 1.399 177.718 176.600 -0.469 0.000 0.985 84 E CA 1.376 57.514 56.400 -0.437 0.000 0.801 84 E CB -0.180 29.055 29.700 -0.774 0.000 0.750 84 E HN 0.664 nan 8.360 nan 0.000 0.452 85 F N -1.164 118.782 119.950 -0.008 0.000 2.717 85 F HA 0.328 4.855 4.527 0.000 0.000 0.295 85 F C 1.463 177.269 175.800 0.011 0.000 1.117 85 F CA 0.196 58.200 58.000 0.007 0.000 1.361 85 F CB 1.110 40.120 39.000 0.016 0.000 1.112 85 F HN 0.195 nan 8.300 nan 0.000 0.594 86 G N 2.364 111.247 108.800 0.138 0.000 2.176 86 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 86 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 86 G C 0.188 175.137 174.900 0.081 0.000 1.024 86 G CA 0.480 45.630 45.100 0.082 0.000 0.755 86 G HN 0.498 nan 8.290 nan 0.000 0.507 87 I N -2.714 117.920 120.570 0.106 0.000 2.707 87 I HA 0.846 5.016 4.170 0.000 0.000 0.309 87 I C -2.303 173.815 176.117 0.002 0.000 1.001 87 I CA -3.298 58.026 61.300 0.040 0.000 1.129 87 I CB 1.907 39.928 38.000 0.035 0.000 1.308 87 I HN -0.117 nan 8.210 nan 0.000 0.466 88 P HA 0.336 nan 4.420 nan 0.000 0.276 88 P C -0.776 176.475 177.300 -0.080 0.000 1.261 88 P CA -0.365 62.693 63.100 -0.070 0.000 0.800 88 P CB 1.249 32.887 31.700 -0.103 0.000 1.066 89 V N -1.616 118.263 119.914 -0.059 0.000 3.141 89 V HA 0.742 4.862 4.120 0.000 0.000 0.312 89 V C -0.846 175.165 176.094 -0.138 0.000 1.157 89 V CA -1.061 61.216 62.300 -0.039 0.000 1.041 89 V CB 2.129 33.995 31.823 0.072 0.000 1.071 89 V HN 0.534 nan 8.190 nan 0.000 0.441 90 I N 1.009 121.494 120.570 -0.142 0.000 2.656 90 I HA 0.766 4.936 4.170 0.000 0.000 0.292 90 I C -0.867 175.187 176.117 -0.105 0.000 1.144 90 I CA 0.120 61.368 61.300 -0.087 0.000 1.038 90 I CB 2.179 40.236 38.000 0.096 0.000 1.244 90 I HN 1.054 nan 8.210 nan 0.000 0.420 91 T N 5.141 119.654 114.554 -0.069 0.000 2.894 91 T HA 0.353 4.703 4.350 0.000 0.000 0.309 91 T C -1.717 173.057 174.700 0.122 0.000 1.208 91 T CA -0.701 61.448 62.100 0.080 0.000 1.016 91 T CB 1.336 70.300 68.868 0.160 0.000 1.192 91 T HN 0.722 nan 8.240 nan 0.000 0.491 92 D N 2.088 122.572 120.400 0.140 0.000 2.264 92 D HA 0.509 5.149 4.640 0.000 0.000 0.249 92 D C -0.598 175.758 176.300 0.093 0.000 1.070 92 D CA -0.441 53.619 54.000 0.100 0.000 0.912 92 D CB 1.639 42.490 40.800 0.084 0.000 1.193 92 D HN 0.259 nan 8.370 nan 0.000 0.427 93 V N 1.570 121.535 119.914 0.085 0.000 2.638 93 V HA 0.159 4.279 4.120 0.000 0.000 0.306 93 V C 0.533 176.640 176.094 0.020 0.000 1.052 93 V CA -0.748 61.584 62.300 0.053 0.000 0.885 93 V CB 1.753 33.647 31.823 0.118 0.000 0.999 93 V HN 0.827 nan 8.190 nan 0.000 0.424 94 H N 1.204 120.270 119.070 -0.007 0.000 2.986 94 H HA 0.413 4.969 4.556 0.000 0.000 0.267 94 H C -0.130 175.195 175.328 -0.005 0.000 1.072 94 H CA -0.401 55.622 56.048 -0.042 0.000 1.202 94 H CB 1.213 30.956 29.762 -0.031 0.000 1.535 94 H HN 0.619 nan 8.280 nan 0.000 0.522 95 E N 2.404 122.474 120.200 -0.216 0.000 2.158 95 E HA 0.199 4.549 4.350 0.000 0.000 0.271 95 E C -2.042 174.556 176.600 -0.003 0.000 0.911 95 E CA -2.235 54.125 56.400 -0.067 0.000 0.767 95 E CB 2.302 31.948 29.700 -0.090 0.000 1.120 95 E HN 0.017 nan 8.360 nan 0.000 0.405 96 P HA -0.240 nan 4.420 nan 0.000 0.216 96 P C 1.017 178.357 177.300 0.068 0.000 1.157 96 P CA 1.374 64.497 63.100 0.039 0.000 0.880 96 P CB 0.153 31.877 31.700 0.041 0.000 0.791 97 H N -0.822 118.243 119.070 -0.007 0.000 2.491 97 H HA -0.027 4.529 4.556 0.000 0.000 0.290 97 H C 1.852 177.181 175.328 0.001 0.000 1.050 97 H CA 1.336 57.383 56.048 -0.001 0.000 1.309 97 H CB -0.287 29.477 29.762 0.003 0.000 1.392 97 H HN 0.192 nan 8.280 nan 0.000 0.554 98 Q N -1.447 118.368 119.800 0.026 0.000 2.389 98 Q HA -0.051 4.289 4.340 0.000 0.000 0.204 98 Q C 2.214 178.197 176.000 -0.027 0.000 0.944 98 Q CA 0.666 56.469 55.803 0.001 0.000 0.908 98 Q CB 0.230 29.028 28.738 0.100 0.000 1.002 98 Q HN 0.523 nan 8.270 nan 0.000 0.493 99 C N 0.611 119.896 119.300 -0.024 0.000 2.413 99 C HA -0.162 4.298 4.460 0.000 0.000 0.276 99 C C 2.643 177.606 174.990 -0.046 0.000 1.236 99 C CA 0.842 59.852 59.018 -0.012 0.000 1.735 99 C CB -0.747 26.995 27.740 0.003 0.000 2.031 99 C HN 0.570 nan 8.230 nan 0.000 0.474 100 Q N 1.189 120.938 119.800 -0.084 0.000 1.993 100 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 100 Q C -0.255 175.689 176.000 -0.093 0.000 0.984 100 Q CA 2.453 58.203 55.803 -0.088 0.000 0.837 100 Q CB -1.477 27.193 28.738 -0.114 0.000 0.902 100 Q HN 0.410 nan 8.270 nan 0.000 0.423 101 P HA -0.087 nan 4.420 nan 0.000 0.218 101 P C 1.732 178.961 177.300 -0.119 0.000 1.149 101 P CA 1.025 64.058 63.100 -0.112 0.000 0.817 101 P CB -0.157 31.468 31.700 -0.124 0.000 0.785 102 V N 1.193 121.026 119.914 -0.135 0.000 2.332 102 V HA -0.229 3.891 4.120 0.000 0.000 0.248 102 V C 2.775 178.805 176.094 -0.107 0.000 1.055 102 V CA 2.279 64.489 62.300 -0.151 0.000 1.038 102 V CB -1.761 29.998 31.823 -0.108 0.000 0.651 102 V HN 0.117 nan 8.190 nan 0.000 0.450 103 A N -0.783 121.993 122.820 -0.072 0.000 2.125 103 A HA -0.159 4.161 4.320 0.000 0.000 0.219 103 A C 2.109 179.661 177.584 -0.053 0.000 1.156 103 A CA 1.175 53.179 52.037 -0.055 0.000 0.671 103 A CB -0.360 18.620 19.000 -0.032 0.000 0.794 103 A HN 0.566 nan 8.150 nan 0.000 0.459 104 E N -0.480 119.685 120.200 -0.058 0.000 2.204 104 E HA -0.081 4.269 4.350 0.000 0.000 0.194 104 E C 1.574 178.149 176.600 -0.042 0.000 0.989 104 E CA 1.386 57.759 56.400 -0.045 0.000 0.824 104 E CB 0.022 29.695 29.700 -0.045 0.000 0.756 104 E HN 0.500 nan 8.360 nan 0.000 0.477 105 V N -0.355 119.524 119.914 -0.058 0.000 3.058 105 V HA 0.029 4.149 4.120 0.000 0.000 0.233 105 V C 0.874 176.915 176.094 -0.088 0.000 1.255 105 V CA 0.198 62.469 62.300 -0.048 0.000 1.267 105 V CB 0.658 32.469 31.823 -0.020 0.000 1.049 105 V HN 0.102 nan 8.190 nan 0.000 0.486 106 C N 2.201 121.408 119.300 -0.155 0.000 2.394 106 C HA 0.234 4.694 4.460 0.000 0.000 0.362 106 C C 1.556 176.466 174.990 -0.134 0.000 1.268 106 C CA -0.516 58.359 59.018 -0.238 0.000 1.828 106 C CB -0.231 27.280 27.740 -0.382 0.000 2.442 106 C HN 0.591 nan 8.230 nan 0.000 0.549 107 D N 1.231 121.564 120.400 -0.112 0.000 2.117 107 D HA -0.054 4.586 4.640 0.000 0.000 0.197 107 D C 0.330 176.606 176.300 -0.040 0.000 0.987 107 D CA 1.302 55.265 54.000 -0.061 0.000 0.829 107 D CB 0.115 40.883 40.800 -0.054 0.000 0.961 107 D HN 0.405 nan 8.370 nan 0.000 0.460 108 V N 1.187 121.077 119.914 -0.040 0.000 2.495 108 V HA 0.357 4.477 4.120 0.000 0.000 0.298 108 V C -0.226 175.859 176.094 -0.014 0.000 1.031 108 V CA -0.774 61.528 62.300 0.004 0.000 0.871 108 V CB 2.179 34.054 31.823 0.087 0.000 0.988 108 V HN 0.018 nan 8.190 nan 0.000 0.432 109 I N 3.814 124.384 120.570 -0.001 0.000 2.377 109 I HA 0.470 4.640 4.170 0.000 0.000 0.293 109 I C -0.122 176.010 176.117 0.025 0.000 0.987 109 I CA -0.396 60.914 61.300 0.017 0.000 1.185 109 I CB 1.795 39.812 38.000 0.028 0.000 1.341 109 I HN 0.668 nan 8.210 nan 0.000 0.455 110 Q N 5.596 125.424 119.800 0.045 0.000 2.293 110 Q HA 0.448 4.788 4.340 0.000 0.000 0.261 110 Q C -1.471 174.548 176.000 0.030 0.000 0.960 110 Q CA -0.897 54.926 55.803 0.033 0.000 0.882 110 Q CB 2.029 30.812 28.738 0.075 0.000 1.275 110 Q HN 0.547 nan 8.270 nan 0.000 0.445 111 L N 6.959 128.184 121.223 0.004 0.000 2.255 111 L HA 0.511 4.851 4.340 0.000 0.000 0.289 111 L C -2.514 174.330 176.870 -0.042 0.000 1.046 111 L CA -1.943 52.901 54.840 0.007 0.000 0.816 111 L CB 0.945 43.042 42.059 0.064 0.000 1.197 111 L HN 0.555 nan 8.230 nan 0.000 0.427 112 P HA 0.099 nan 4.420 nan 0.000 0.268 112 P C 0.195 177.440 177.300 -0.093 0.000 1.205 112 P CA 0.143 63.204 63.100 -0.065 0.000 0.771 112 P CB 0.854 32.494 31.700 -0.101 0.000 0.858 113 A N 4.099 126.925 122.820 0.010 0.000 1.892 113 A HA -0.237 4.083 4.320 0.000 0.000 0.218 113 A C 1.801 179.426 177.584 0.069 0.000 1.188 113 A CA 2.096 54.132 52.037 -0.001 0.000 0.631 113 A CB -1.880 17.117 19.000 -0.005 0.000 0.822 113 A HN 0.739 nan 8.150 nan 0.000 0.447 114 F N -0.921 119.045 119.950 0.027 0.000 2.408 114 F HA 0.102 4.629 4.527 -0.000 0.000 0.300 114 F C 1.171 177.027 175.800 0.094 0.000 1.090 114 F CA 0.942 59.001 58.000 0.099 0.000 1.427 114 F CB -0.284 38.755 39.000 0.066 0.000 1.070 114 F HN 0.074 nan 8.300 nan 0.000 0.549 115 L N 0.441 121.387 121.223 -0.462 0.000 2.728 115 L HA 0.416 4.756 4.340 0.000 0.000 0.238 115 L C 2.326 179.115 176.870 -0.135 0.000 1.143 115 L CA 0.260 54.889 54.840 -0.353 0.000 0.937 115 L CB -0.306 41.437 42.059 -0.527 0.000 1.225 115 L HN 0.239 nan 8.230 nan 0.000 0.507 116 A N 0.470 123.250 122.820 -0.068 0.000 2.125 116 A HA -0.100 4.220 4.320 0.000 0.000 0.219 116 A C 2.195 179.781 177.584 0.003 0.000 1.156 116 A CA 1.149 53.173 52.037 -0.021 0.000 0.671 116 A CB -0.211 18.764 19.000 -0.041 0.000 0.794 116 A HN 0.318 nan 8.150 nan 0.000 0.459 117 R N -0.470 120.039 120.500 0.015 0.000 2.334 117 R HA 0.096 4.436 4.340 0.000 0.000 0.212 117 R C -0.368 175.923 176.300 -0.015 0.000 0.897 117 R CA 0.001 56.112 56.100 0.018 0.000 1.056 117 R CB 0.124 30.467 30.300 0.073 0.000 1.046 117 R HN 0.463 nan 8.270 nan 0.000 0.513 118 Q N 1.527 121.306 119.800 -0.036 0.000 2.381 118 Q HA 0.086 4.426 4.340 0.000 0.000 0.243 118 Q C 0.733 176.689 176.000 -0.074 0.000 1.154 118 Q CA 0.275 56.049 55.803 -0.048 0.000 0.899 118 Q CB 0.786 29.488 28.738 -0.059 0.000 1.396 118 Q HN 0.038 nan 8.270 nan 0.000 0.485 119 T N 1.676 116.187 114.554 -0.071 0.000 2.653 119 T HA -0.187 4.163 4.350 0.000 0.000 0.268 119 T C 0.931 175.569 174.700 -0.103 0.000 1.035 119 T CA 1.755 63.797 62.100 -0.097 0.000 1.154 119 T CB 0.084 68.911 68.868 -0.069 0.000 0.862 119 T HN 0.483 nan 8.240 nan 0.000 0.441 120 D N 0.594 120.954 120.400 -0.068 0.000 2.144 120 D HA -0.037 4.603 4.640 0.000 0.000 0.199 120 D C 2.004 178.266 176.300 -0.062 0.000 0.984 120 D CA 0.565 54.533 54.000 -0.054 0.000 0.834 120 D CB -0.389 40.395 40.800 -0.027 0.000 0.955 120 D HN 0.190 nan 8.370 nan 0.000 0.465 121 L N 0.455 121.638 121.223 -0.067 0.000 2.072 121 L HA -0.078 4.262 4.340 0.000 0.000 0.205 121 L C 2.235 179.047 176.870 -0.097 0.000 1.079 121 L CA 1.124 55.930 54.840 -0.058 0.000 0.752 121 L CB -0.476 41.553 42.059 -0.051 0.000 0.906 121 L HN -0.147 nan 8.230 nan 0.000 0.436 122 V N -1.191 118.608 119.914 -0.193 0.000 2.295 122 V HA -0.282 3.838 4.120 0.000 0.000 0.246 122 V C 2.507 178.315 176.094 -0.476 0.000 1.049 122 V CA 1.705 63.723 62.300 -0.470 0.000 1.024 122 V CB -0.469 30.980 31.823 -0.624 0.000 0.648 122 V HN 0.313 nan 8.190 nan 0.000 0.447 123 V N 0.150 119.895 119.914 -0.282 0.000 2.307 123 V HA -0.238 3.882 4.120 0.000 0.000 0.245 123 V C 2.690 178.729 176.094 -0.093 0.000 1.045 123 V CA 1.994 64.186 62.300 -0.180 0.000 1.024 123 V CB -1.078 30.675 31.823 -0.116 0.000 0.651 123 V HN 0.563 nan 8.190 nan 0.000 0.449 124 A N -1.010 121.772 122.820 -0.063 0.000 1.933 124 A HA -0.254 4.066 4.320 0.000 0.000 0.218 124 A C 2.257 179.845 177.584 0.007 0.000 1.175 124 A CA 2.326 54.351 52.037 -0.019 0.000 0.628 124 A CB -0.470 18.525 19.000 -0.008 0.000 0.814 124 A HN 0.493 nan 8.150 nan 0.000 0.444 125 M N -0.879 118.737 119.600 0.026 0.000 2.123 125 M HA -0.075 4.405 4.480 0.000 0.000 0.263 125 M C 2.468 178.875 176.300 0.177 0.000 1.069 125 M CA 1.296 56.668 55.300 0.120 0.000 1.133 125 M CB -0.247 32.490 32.600 0.228 0.000 1.356 125 M HN 0.474 nan 8.290 nan 0.000 0.415 126 A N 0.517 123.445 122.820 0.181 0.000 1.892 126 A HA -0.201 4.119 4.320 0.000 0.000 0.218 126 A C 1.951 179.604 177.584 0.114 0.000 1.188 126 A CA 1.678 53.849 52.037 0.224 0.000 0.631 126 A CB -0.591 18.468 19.000 0.099 0.000 0.822 126 A HN 0.348 nan 8.150 nan 0.000 0.447 127 K N 0.092 120.524 120.400 0.053 0.000 2.362 127 K HA -0.091 4.229 4.320 0.000 0.000 0.200 127 K C 2.028 178.645 176.600 0.028 0.000 1.046 127 K CA 1.543 57.849 56.287 0.031 0.000 0.952 127 K CB -1.075 31.431 32.500 0.010 0.000 0.753 127 K HN 0.804 nan 8.250 nan 0.000 0.466 128 T N -2.353 112.222 114.554 0.035 0.000 2.881 128 T HA -0.057 4.293 4.350 0.000 0.000 0.270 128 T C 1.647 176.361 174.700 0.022 0.000 1.068 128 T CA 1.407 63.519 62.100 0.020 0.000 1.131 128 T CB -0.318 68.561 68.868 0.018 0.000 0.871 128 T HN 0.346 nan 8.240 nan 0.000 0.479 129 G N 1.290 110.114 108.800 0.041 0.000 2.184 129 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 129 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 129 G C 0.025 174.941 174.900 0.027 0.000 0.975 129 G CA 0.161 45.282 45.100 0.036 0.000 0.642 129 G HN 0.696 nan 8.290 nan 0.000 0.536 130 N N -0.344 118.370 118.700 0.024 0.000 2.424 130 N HA 0.459 5.199 4.740 0.000 0.000 0.257 130 N C 0.740 176.255 175.510 0.008 0.000 1.250 130 N CA -0.165 52.891 53.050 0.010 0.000 0.946 130 N CB 0.849 39.336 38.487 -0.000 0.000 1.175 130 N HN 0.175 nan 8.380 nan 0.000 0.477 131 V N 1.009 120.922 119.914 -0.001 0.000 2.694 131 V HA 0.040 4.160 4.120 0.000 0.000 0.306 131 V C 0.165 176.241 176.094 -0.029 0.000 1.054 131 V CA 0.086 62.380 62.300 -0.010 0.000 1.161 131 V CB 0.177 32.006 31.823 0.011 0.000 0.916 131 V HN 0.253 nan 8.190 nan 0.000 0.490 132 V N 4.078 123.938 119.914 -0.088 0.000 2.540 132 V HA 0.382 4.502 4.120 0.000 0.000 0.302 132 V C -0.106 175.882 176.094 -0.176 0.000 1.035 132 V CA -0.837 61.374 62.300 -0.149 0.000 0.873 132 V CB 1.968 33.604 31.823 -0.312 0.000 0.992 132 V HN 0.914 nan 8.190 nan 0.000 0.428 133 N N 4.305 122.931 118.700 -0.124 0.000 2.457 133 N HA 0.451 5.191 4.740 0.000 0.000 0.250 133 N C -0.802 174.607 175.510 -0.169 0.000 0.982 133 N CA -0.299 52.663 53.050 -0.147 0.000 0.941 133 N CB 0.685 39.107 38.487 -0.110 0.000 1.120 133 N HN 0.625 nan 8.380 nan 0.000 0.505 134 I N 3.205 123.650 120.570 -0.208 0.000 2.297 134 I HA 0.180 4.350 4.170 0.000 0.000 0.291 134 I C 0.436 176.456 176.117 -0.162 0.000 1.033 134 I CA -0.592 60.605 61.300 -0.172 0.000 1.253 134 I CB 0.714 38.601 38.000 -0.188 0.000 1.396 134 I HN 0.241 nan 8.210 nan 0.000 0.476 135 K N 6.323 126.634 120.400 -0.148 0.000 2.297 135 K HA 0.196 4.516 4.320 0.000 0.000 0.286 135 K C -0.071 176.443 176.600 -0.144 0.000 1.053 135 K CA -0.589 55.598 56.287 -0.168 0.000 0.940 135 K CB 1.149 33.555 32.500 -0.158 0.000 1.019 135 K HN 0.409 nan 8.250 nan 0.000 0.475 136 K N 5.117 125.425 120.400 -0.153 0.000 2.349 136 K HA 0.135 4.455 4.320 0.000 0.000 0.289 136 K C -2.406 174.062 176.600 -0.218 0.000 1.064 136 K CA -1.681 54.502 56.287 -0.173 0.000 0.947 136 K CB 0.491 32.895 32.500 -0.161 0.000 1.007 136 K HN 0.144 nan 8.250 nan 0.000 0.478 137 P HA -0.118 nan 4.420 nan 0.000 0.266 137 P C -0.195 176.833 177.300 -0.453 0.000 1.193 137 P CA 0.127 62.906 63.100 -0.534 0.000 0.770 137 P CB 0.636 31.579 31.700 -1.261 0.000 0.836 138 Q N 2.056 121.697 119.800 -0.264 0.000 2.291 138 Q HA -0.143 4.197 4.340 0.000 0.000 0.205 138 Q C 0.915 176.893 176.000 -0.036 0.000 0.970 138 Q CA 1.569 57.322 55.803 -0.083 0.000 0.876 138 Q CB -0.736 28.030 28.738 0.048 0.000 0.935 138 Q HN 0.560 nan 8.270 nan 0.000 0.455 139 F N -0.689 119.272 119.950 0.019 0.000 2.727 139 F HA 0.449 4.976 4.527 -0.000 0.000 0.302 139 F C 0.163 175.966 175.800 0.005 0.000 1.097 139 F CA -0.698 57.312 58.000 0.016 0.000 1.330 139 F CB 0.197 39.210 39.000 0.022 0.000 1.084 139 F HN -0.162 nan 8.300 nan 0.000 0.578 140 L N 2.053 123.086 121.223 -0.317 0.000 2.317 140 L HA 0.405 4.745 4.340 0.000 0.000 0.281 140 L C 0.470 177.274 176.870 -0.111 0.000 1.024 140 L CA -1.070 53.665 54.840 -0.175 0.000 0.810 140 L CB 1.878 43.766 42.059 -0.285 0.000 1.240 140 L HN 0.279 nan 8.230 nan 0.000 0.427 141 S N 2.910 118.578 115.700 -0.053 0.000 2.585 141 S HA 0.244 4.714 4.470 0.000 0.000 0.273 141 S C -1.637 172.913 174.600 -0.082 0.000 1.339 141 S CA -1.070 57.094 58.200 -0.059 0.000 1.028 141 S CB 0.906 64.088 63.200 -0.031 0.000 0.906 141 S HN 0.499 nan 8.310 nan 0.000 0.528 142 P HA -0.122 nan 4.420 nan 0.000 0.218 142 P C 1.454 178.711 177.300 -0.071 0.000 1.148 142 P CA 1.559 64.596 63.100 -0.105 0.000 0.822 142 P CB -0.359 31.265 31.700 -0.127 0.000 0.784 143 S N -1.079 114.589 115.700 -0.053 0.000 2.555 143 S HA -0.070 4.400 4.470 0.000 0.000 0.230 143 S C 1.806 176.389 174.600 -0.029 0.000 0.978 143 S CA 0.409 58.588 58.200 -0.035 0.000 0.934 143 S CB -0.886 62.299 63.200 -0.025 0.000 0.766 143 S HN 0.236 nan 8.310 nan 0.000 0.533 144 Q N -0.195 119.584 119.800 -0.035 0.000 2.425 144 Q HA 0.265 4.605 4.340 0.000 0.000 0.204 144 Q C 1.495 177.473 176.000 -0.037 0.000 0.933 144 Q CA 0.110 55.896 55.803 -0.027 0.000 0.939 144 Q CB -0.115 28.611 28.738 -0.020 0.000 1.044 144 Q HN 0.457 nan 8.270 nan 0.000 0.513 145 M N 1.189 120.758 119.600 -0.052 0.000 2.213 145 M HA -0.175 4.305 4.480 0.000 0.000 0.263 145 M C 2.020 178.295 176.300 -0.043 0.000 1.062 145 M CA 1.542 56.809 55.300 -0.055 0.000 1.105 145 M CB -0.768 31.791 32.600 -0.069 0.000 1.385 145 M HN 0.216 nan 8.290 nan 0.000 0.417 146 K N 0.101 120.479 120.400 -0.036 0.000 2.160 146 K HA -0.189 4.131 4.320 0.000 0.000 0.206 146 K C 1.334 177.917 176.600 -0.030 0.000 1.047 146 K CA 2.043 58.312 56.287 -0.031 0.000 0.930 146 K CB -0.710 31.781 32.500 -0.015 0.000 0.720 146 K HN 0.446 nan 8.250 nan 0.000 0.450 147 N N 0.974 119.663 118.700 -0.019 0.000 2.171 147 N HA -0.019 4.722 4.740 0.000 0.000 0.184 147 N C 1.932 177.437 175.510 -0.009 0.000 1.021 147 N CA 1.285 54.329 53.050 -0.011 0.000 0.854 147 N CB -0.161 38.323 38.487 -0.004 0.000 0.994 147 N HN 0.134 nan 8.380 nan 0.000 0.426 148 I N 0.532 121.102 120.570 0.002 0.000 2.179 148 I HA -0.231 3.939 4.170 0.000 0.000 0.242 148 I C 2.046 178.223 176.117 0.100 0.000 1.088 148 I CA 0.857 62.187 61.300 0.050 0.000 1.357 148 I CB -0.417 37.622 38.000 0.065 0.000 1.051 148 I HN -0.015 nan 8.210 nan 0.000 0.409 149 V N 0.884 120.796 119.914 -0.003 0.000 2.324 149 V HA -0.322 3.798 4.120 0.000 0.000 0.250 149 V C 2.420 178.346 176.094 -0.279 0.000 1.060 149 V CA 2.090 64.298 62.300 -0.154 0.000 1.042 149 V CB -0.696 30.991 31.823 -0.225 0.000 0.650 149 V HN 0.449 nan 8.190 nan 0.000 0.450 150 E N -0.321 119.793 120.200 -0.142 0.000 2.118 150 E HA -0.254 4.096 4.350 0.000 0.000 0.195 150 E C 2.311 178.910 176.600 -0.002 0.000 0.992 150 E CA 1.357 57.725 56.400 -0.054 0.000 0.804 150 E CB -0.139 29.561 29.700 0.001 0.000 0.741 150 E HN 0.594 nan 8.360 nan 0.000 0.458 151 K N -0.052 120.334 120.400 -0.024 0.000 2.057 151 K HA -0.109 4.211 4.320 0.000 0.000 0.206 151 K C 1.901 178.436 176.600 -0.109 0.000 1.050 151 K CA 1.096 57.339 56.287 -0.073 0.000 0.935 151 K CB -0.191 32.230 32.500 -0.132 0.000 0.715 151 K HN 0.046 nan 8.250 nan 0.000 0.439 152 F N 0.907 120.821 119.950 -0.060 0.000 2.095 152 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 152 F C 2.260 178.107 175.800 0.079 0.000 1.104 152 F CA 1.642 59.630 58.000 -0.020 0.000 1.232 152 F CB -0.490 38.477 39.000 -0.055 0.000 0.987 152 F HN 0.219 nan 8.300 nan 0.000 0.475 153 H N -0.758 118.413 119.070 0.168 0.000 2.321 153 H HA -0.160 4.396 4.556 0.000 0.000 0.300 153 H C 2.145 177.502 175.328 0.048 0.000 1.087 153 H CA 1.215 57.318 56.048 0.091 0.000 1.319 153 H CB -0.193 29.609 29.762 0.067 0.000 1.379 153 H HN 0.337 nan 8.280 nan 0.000 0.501 154 E N 0.570 120.863 120.200 0.155 0.000 2.097 154 E HA -0.187 4.163 4.350 0.000 0.000 0.196 154 E C 2.121 178.746 176.600 0.040 0.000 1.000 154 E CA 0.872 57.312 56.400 0.067 0.000 0.804 154 E CB -0.045 29.670 29.700 0.024 0.000 0.740 154 E HN 0.457 nan 8.360 nan 0.000 0.454 155 A N -0.135 122.703 122.820 0.029 0.000 2.238 155 A HA 0.283 4.603 4.320 0.000 0.000 0.208 155 A C 1.541 179.155 177.584 0.050 0.000 1.177 155 A CA 0.772 52.813 52.037 0.008 0.000 0.804 155 A CB -0.075 18.887 19.000 -0.063 0.000 0.823 155 A HN 0.339 nan 8.150 nan 0.000 0.482 156 G N -0.883 107.968 108.800 0.085 0.000 2.131 156 G HA2 -0.207 3.753 3.960 0.000 0.000 0.223 156 G HA3 -0.207 3.753 3.960 0.000 0.000 0.223 156 G C -0.237 174.725 174.900 0.103 0.000 0.990 156 G CA 0.138 45.284 45.100 0.077 0.000 0.671 156 G HN 0.601 nan 8.290 nan 0.000 0.521 157 N N 0.014 118.823 118.700 0.181 0.000 2.399 157 N HA 0.588 5.328 4.740 0.000 0.000 0.284 157 N C 0.835 176.502 175.510 0.262 0.000 1.025 157 N CA 0.306 53.470 53.050 0.190 0.000 0.885 157 N CB 1.371 39.993 38.487 0.226 0.000 1.339 157 N HN 0.358 nan 8.380 nan 0.000 0.487 158 G N 2.067 110.967 108.800 0.167 0.000 3.377 158 G HA2 0.067 4.027 3.960 0.000 0.000 0.257 158 G HA3 0.067 4.027 3.960 0.000 0.000 0.257 158 G C 0.102 175.060 174.900 0.097 0.000 1.038 158 G CA -0.184 45.036 45.100 0.201 0.000 0.809 158 G HN 0.422 nan 8.290 nan 0.000 0.526 159 K N 1.597 122.023 120.400 0.042 0.000 2.307 159 K HA 0.353 4.673 4.320 0.000 0.000 0.240 159 K C -0.653 175.915 176.600 -0.053 0.000 1.214 159 K CA 0.088 56.377 56.287 0.003 0.000 1.149 159 K CB 0.104 32.608 32.500 0.006 0.000 1.668 159 K HN 0.218 nan 8.250 nan 0.000 0.314 160 L N 2.606 123.788 121.223 -0.068 0.000 2.365 160 L HA 0.585 4.925 4.340 0.000 0.000 0.273 160 L C -0.237 176.567 176.870 -0.111 0.000 1.000 160 L CA -1.045 53.693 54.840 -0.170 0.000 0.819 160 L CB 1.654 43.568 42.059 -0.242 0.000 1.284 160 L HN 0.195 nan 8.230 nan 0.000 0.418 161 I N 3.435 123.922 120.570 -0.139 0.000 2.474 161 I HA 0.431 4.601 4.170 0.000 0.000 0.294 161 I C -0.594 175.440 176.117 -0.138 0.000 1.005 161 I CA -0.568 60.672 61.300 -0.101 0.000 1.113 161 I CB 2.058 40.006 38.000 -0.087 0.000 1.289 161 I HN 0.350 nan 8.210 nan 0.000 0.436 162 L N 5.478 126.642 121.223 -0.098 0.000 2.295 162 L HA 0.484 4.824 4.340 0.000 0.000 0.285 162 L C -0.618 176.197 176.870 -0.090 0.000 1.035 162 L CA -0.521 54.260 54.840 -0.099 0.000 0.806 162 L CB 1.737 43.758 42.059 -0.062 0.000 1.214 162 L HN 0.625 nan 8.230 nan 0.000 0.426 163 C N 3.303 122.522 119.300 -0.134 0.000 2.316 163 C HA 0.386 4.846 4.460 0.000 0.000 0.324 163 C C 0.240 175.171 174.990 -0.097 0.000 1.226 163 C CA -0.593 58.328 59.018 -0.161 0.000 1.450 163 C CB 0.601 28.127 27.740 -0.357 0.000 2.123 163 C HN 0.846 nan 8.230 nan 0.000 0.454 164 E N 3.487 123.710 120.200 0.038 0.000 2.344 164 E HA 0.272 4.622 4.350 0.000 0.000 0.270 164 E C 0.573 177.257 176.600 0.140 0.000 1.021 164 E CA 0.552 56.986 56.400 0.056 0.000 0.887 164 E CB 0.452 30.202 29.700 0.084 0.000 0.997 164 E HN 0.724 nan 8.360 nan 0.000 0.429 165 R N 2.679 123.215 120.500 0.059 0.000 2.549 165 R HA 0.353 4.693 4.340 0.000 0.000 0.361 165 R C -0.057 176.307 176.300 0.107 0.000 0.969 165 R CA 0.084 56.242 56.100 0.096 0.000 1.158 165 R CB 0.948 31.261 30.300 0.022 0.000 1.456 165 R HN 0.746 nan 8.270 nan 0.000 0.540 166 G N 0.491 109.333 108.800 0.071 0.000 2.663 166 G HA2 -0.165 3.795 3.960 0.000 0.000 0.686 166 G HA3 -0.165 3.795 3.960 0.000 0.000 0.686 166 G C -0.770 174.125 174.900 -0.008 0.000 1.288 166 G CA -0.829 44.295 45.100 0.040 0.000 0.836 166 G HN 0.054 nan 8.290 nan 0.000 0.584 167 S N -0.489 115.212 115.700 0.001 0.000 2.548 167 S HA 0.757 5.227 4.470 0.000 0.000 0.286 167 S C 0.275 174.928 174.600 0.089 0.000 1.098 167 S CA -0.257 57.952 58.200 0.016 0.000 0.930 167 S CB 1.878 65.068 63.200 -0.017 0.000 1.070 167 S HN 1.210 nan 8.310 nan 0.000 0.480 168 S N 2.081 117.849 115.700 0.114 0.000 2.537 168 S HA 0.277 4.747 4.470 0.000 0.000 0.286 168 S C -0.794 173.931 174.600 0.208 0.000 1.299 168 S CA 0.061 58.352 58.200 0.151 0.000 1.067 168 S CB -0.286 62.999 63.200 0.142 0.000 0.864 168 S HN 0.519 nan 8.310 nan 0.000 0.494 169 F N 3.660 123.621 119.950 0.019 0.000 2.646 169 F HA 0.537 5.064 4.527 -0.000 0.000 0.364 169 F C 0.708 176.496 175.800 -0.020 0.000 1.137 169 F CA 0.200 58.197 58.000 -0.004 0.000 1.085 169 F CB -0.071 38.931 39.000 0.004 0.000 1.331 169 F HN 0.858 nan 8.300 nan 0.000 0.472 170 G N 3.524 112.086 108.800 -0.397 0.000 2.582 170 G HA2 -0.330 3.630 3.960 0.000 0.000 0.288 170 G HA3 -0.330 3.630 3.960 0.000 0.000 0.288 170 G C -0.982 173.776 174.900 -0.236 0.000 1.247 170 G CA 0.059 44.890 45.100 -0.448 0.000 0.972 170 G HN 0.554 nan 8.290 nan 0.000 0.557 171 Y N 2.321 122.571 120.300 -0.083 0.000 2.316 171 Y HA 0.434 4.984 4.550 0.000 0.000 0.331 171 Y C 1.556 177.457 175.900 0.001 0.000 1.083 171 Y CA -0.035 58.047 58.100 -0.031 0.000 1.206 171 Y CB 1.026 39.467 38.460 -0.031 0.000 1.195 171 Y HN 0.697 nan 8.280 nan 0.000 0.497 172 D N -0.727 119.798 120.400 0.210 0.000 2.719 172 D HA -0.305 4.335 4.640 0.000 0.000 0.170 172 D C 0.148 176.526 176.300 0.130 0.000 1.631 172 D CA 1.469 55.548 54.000 0.132 0.000 1.883 172 D CB -0.962 39.900 40.800 0.102 0.000 1.378 172 D HN 0.694 nan 8.370 nan 0.000 0.448 173 N N 0.245 119.036 118.700 0.151 0.000 2.529 173 N HA 0.412 5.152 4.740 0.000 0.000 0.278 173 N C -0.434 175.199 175.510 0.204 0.000 1.146 173 N CA -0.188 52.971 53.050 0.183 0.000 0.980 173 N CB 0.643 39.277 38.487 0.245 0.000 1.124 173 N HN 0.069 nan 8.380 nan 0.000 0.458 174 L N 2.405 123.729 121.223 0.167 0.000 2.334 174 L HA 0.572 4.912 4.340 0.000 0.000 0.276 174 L C -0.637 176.286 176.870 0.089 0.000 1.014 174 L CA -0.900 54.024 54.840 0.140 0.000 0.815 174 L CB 1.989 44.113 42.059 0.109 0.000 1.268 174 L HN 0.235 nan 8.230 nan 0.000 0.428 175 V N 2.551 122.478 119.914 0.021 0.000 2.735 175 V HA 0.425 4.545 4.120 0.000 0.000 0.310 175 V C -0.368 175.678 176.094 -0.080 0.000 1.061 175 V CA -0.741 61.489 62.300 -0.118 0.000 0.913 175 V CB 2.575 34.131 31.823 -0.444 0.000 1.005 175 V HN 0.382 nan 8.190 nan 0.000 0.428 176 V N 2.747 122.623 119.914 -0.063 0.000 2.364 176 V HA 0.299 4.419 4.120 0.000 0.000 0.272 176 V C -0.127 175.864 176.094 -0.173 0.000 1.036 176 V CA -0.463 61.781 62.300 -0.094 0.000 0.880 176 V CB 1.426 33.253 31.823 0.008 0.000 0.991 176 V HN 0.886 nan 8.190 nan 0.000 0.460 177 D N 5.386 125.641 120.400 -0.241 0.000 2.365 177 D HA 0.189 4.830 4.640 0.000 0.000 0.237 177 D C 1.034 177.151 176.300 -0.303 0.000 1.190 177 D CA -0.340 53.523 54.000 -0.229 0.000 0.867 177 D CB 1.163 41.840 40.800 -0.205 0.000 1.050 177 D HN 0.329 nan 8.370 nan 0.000 0.491 178 M N 3.344 122.850 119.600 -0.157 0.000 2.358 178 M HA -0.103 4.377 4.480 0.000 0.000 0.264 178 M C 1.629 177.933 176.300 0.006 0.000 1.064 178 M CA 0.805 56.096 55.300 -0.014 0.000 1.093 178 M CB -0.356 32.270 32.600 0.043 0.000 1.401 178 M HN 0.522 nan 8.290 nan 0.000 0.440 179 L N -1.064 120.114 121.223 -0.076 0.000 2.395 179 L HA -0.017 4.323 4.340 0.000 0.000 0.218 179 L C 2.522 179.330 176.870 -0.103 0.000 1.130 179 L CA 0.614 55.421 54.840 -0.055 0.000 0.826 179 L CB -1.062 40.964 42.059 -0.056 0.000 0.941 179 L HN 0.331 nan 8.230 nan 0.000 0.451 180 G N 0.005 108.659 108.800 -0.244 0.000 2.422 180 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 180 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 180 G C 1.393 176.141 174.900 -0.254 0.000 1.140 180 G CA 0.327 45.252 45.100 -0.291 0.000 0.775 180 G HN 0.239 nan 8.290 nan 0.000 0.545 181 F N 1.380 121.258 119.950 -0.120 0.000 2.095 181 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 181 F C 2.954 178.710 175.800 -0.073 0.000 1.104 181 F CA 0.905 58.840 58.000 -0.109 0.000 1.232 181 F CB -0.481 38.438 39.000 -0.133 0.000 0.987 181 F HN 0.196 nan 8.300 nan 0.000 0.475 182 G N -0.053 108.822 108.800 0.126 0.000 2.418 182 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 182 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 182 G C 1.734 176.647 174.900 0.020 0.000 1.158 182 G CA 1.102 46.236 45.100 0.056 0.000 0.771 182 G HN 0.237 nan 8.290 nan 0.000 0.545 183 V N 1.026 120.936 119.914 -0.007 0.000 2.332 183 V HA -0.233 3.887 4.120 0.000 0.000 0.248 183 V C 2.907 178.989 176.094 -0.019 0.000 1.055 183 V CA 2.113 64.399 62.300 -0.022 0.000 1.038 183 V CB -0.407 31.388 31.823 -0.047 0.000 0.651 183 V HN 0.379 nan 8.190 nan 0.000 0.450 184 M N -0.726 118.861 119.600 -0.022 0.000 2.086 184 M HA -0.206 4.274 4.480 0.000 0.000 0.261 184 M C 2.321 178.625 176.300 0.006 0.000 1.067 184 M CA 1.923 57.213 55.300 -0.016 0.000 1.116 184 M CB -0.511 32.076 32.600 -0.021 0.000 1.348 184 M HN 0.228 nan 8.290 nan 0.000 0.407 185 K N -0.111 120.304 120.400 0.025 0.000 2.044 185 K HA -0.197 4.123 4.320 0.000 0.000 0.210 185 K C 2.105 178.716 176.600 0.018 0.000 1.049 185 K CA 1.282 57.584 56.287 0.026 0.000 0.927 185 K CB -0.200 32.320 32.500 0.033 0.000 0.713 185 K HN 0.323 nan 8.250 nan 0.000 0.443 186 Q N -0.263 119.545 119.800 0.013 0.000 2.119 186 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 186 Q C 2.185 178.191 176.000 0.010 0.000 0.972 186 Q CA 1.970 57.779 55.803 0.011 0.000 0.847 186 Q CB -0.427 28.315 28.738 0.006 0.000 0.903 186 Q HN 0.548 nan 8.270 nan 0.000 0.433 187 T N -3.666 110.891 114.554 0.005 0.000 3.057 187 T HA 0.047 4.397 4.350 0.000 0.000 0.254 187 T C 1.621 176.327 174.700 0.010 0.000 1.094 187 T CA 0.210 62.313 62.100 0.004 0.000 1.088 187 T CB -0.169 68.696 68.868 -0.006 0.000 0.934 187 T HN 0.141 nan 8.240 nan 0.000 0.497 188 C N 1.904 121.211 119.300 0.010 0.000 2.760 188 C HA 0.733 5.193 4.460 0.000 0.000 0.293 188 C C 1.828 176.841 174.990 0.039 0.000 1.383 188 C CA -0.744 58.283 59.018 0.014 0.000 1.771 188 C CB -1.136 26.598 27.740 -0.011 0.000 2.353 188 C HN 0.853 nan 8.230 nan 0.000 0.578 189 G N 2.638 111.462 108.800 0.041 0.000 2.221 189 G HA2 -0.338 3.622 3.960 0.000 0.000 0.265 189 G HA3 -0.338 3.622 3.960 0.000 0.000 0.265 189 G C 0.303 175.225 174.900 0.037 0.000 1.041 189 G CA 0.708 45.836 45.100 0.046 0.000 0.807 189 G HN 0.719 nan 8.290 nan 0.000 0.502 190 N N -1.981 116.736 118.700 0.029 0.000 2.727 190 N HA -0.183 4.557 4.740 0.000 0.000 0.249 190 N C 0.641 176.169 175.510 0.028 0.000 1.048 190 N CA 1.241 54.307 53.050 0.027 0.000 0.714 190 N CB -1.153 37.348 38.487 0.023 0.000 0.959 190 N HN 0.859 nan 8.380 nan 0.000 0.544 191 L N -0.290 120.950 121.223 0.028 0.000 2.483 191 L HA 0.195 4.535 4.340 0.000 0.000 0.275 191 L C -1.370 175.514 176.870 0.023 0.000 1.220 191 L CA -1.387 53.467 54.840 0.023 0.000 0.833 191 L CB 0.037 42.100 42.059 0.008 0.000 1.102 191 L HN 0.117 nan 8.230 nan 0.000 0.490 192 P HA -0.011 nan 4.420 nan 0.000 0.261 192 P C -0.998 176.320 177.300 0.030 0.000 1.183 192 P CA 0.186 63.310 63.100 0.040 0.000 0.761 192 P CB 0.490 32.224 31.700 0.057 0.000 0.785 193 V N 5.566 125.508 119.914 0.047 0.000 2.495 193 V HA 0.507 4.627 4.120 0.000 0.000 0.298 193 V C 0.465 176.603 176.094 0.074 0.000 1.031 193 V CA -0.533 61.803 62.300 0.061 0.000 0.871 193 V CB 1.344 33.233 31.823 0.109 0.000 0.988 193 V HN 0.412 nan 8.190 nan 0.000 0.432 194 I N 0.989 121.601 120.570 0.070 0.000 2.957 194 I HA 0.713 4.883 4.170 0.000 0.000 0.310 194 I C -1.564 174.691 176.117 0.230 0.000 1.063 194 I CA -0.811 60.554 61.300 0.108 0.000 1.033 194 I CB 2.448 40.432 38.000 -0.026 0.000 1.230 194 I HN 0.461 nan 8.210 nan 0.000 0.447 195 F N 3.546 123.545 119.950 0.081 0.000 2.445 195 F HA 0.399 4.926 4.527 0.000 0.000 0.348 195 F C -0.416 175.473 175.800 0.148 0.000 1.125 195 F CA -1.421 56.664 58.000 0.142 0.000 0.983 195 F CB 0.879 39.955 39.000 0.126 0.000 1.198 195 F HN 0.550 nan 8.300 nan 0.000 0.436 196 D N 5.813 126.282 120.400 0.116 0.000 2.455 196 D HA 0.097 4.737 4.640 0.000 0.000 0.234 196 D C 1.063 177.225 176.300 -0.229 0.000 1.224 196 D CA 0.266 54.266 54.000 0.001 0.000 0.999 196 D CB 0.703 41.418 40.800 -0.142 0.000 1.072 196 D HN 0.393 nan 8.370 nan 0.000 0.514 197 V N 3.090 122.702 119.914 -0.503 0.000 2.427 197 V HA -0.216 3.904 4.120 0.000 0.000 0.248 197 V C 2.387 178.343 176.094 -0.229 0.000 1.051 197 V CA 1.860 63.794 62.300 -0.610 0.000 1.048 197 V CB -0.497 31.029 31.823 -0.494 0.000 0.666 197 V HN 0.529 nan 8.190 nan 0.000 0.456 198 T N -0.825 113.617 114.554 -0.187 0.000 2.708 198 T HA -0.224 4.126 4.350 0.000 0.000 0.266 198 T C 1.660 176.244 174.700 -0.192 0.000 1.037 198 T CA 2.028 63.994 62.100 -0.223 0.000 1.146 198 T CB -0.376 68.283 68.868 -0.348 0.000 0.865 198 T HN 0.657 nan 8.240 nan 0.000 0.435 199 H N 0.276 119.377 119.070 0.052 0.000 2.548 199 H HA 0.229 4.785 4.556 0.000 0.000 0.268 199 H C 2.316 177.672 175.328 0.046 0.000 0.975 199 H CA 0.422 56.501 56.048 0.051 0.000 1.195 199 H CB 0.145 29.942 29.762 0.058 0.000 1.397 199 H HN 0.192 nan 8.280 nan 0.000 0.572 200 S N 0.337 116.108 115.700 0.119 0.000 2.453 200 S HA -0.005 4.465 4.470 0.000 0.000 0.231 200 S C 1.351 176.014 174.600 0.106 0.000 1.005 200 S CA 0.664 58.944 58.200 0.133 0.000 0.949 200 S CB 0.115 63.431 63.200 0.194 0.000 0.774 200 S HN 0.339 nan 8.310 nan 0.000 0.510 201 L N 1.244 122.509 121.223 0.071 0.000 2.791 201 L HA 0.279 4.619 4.340 0.000 0.000 0.239 201 L C 0.003 176.917 176.870 0.074 0.000 1.203 201 L CA -0.298 54.580 54.840 0.064 0.000 1.002 201 L CB -0.523 41.558 42.059 0.035 0.000 1.295 201 L HN 0.130 nan 8.230 nan 0.000 0.504 214 R N 0.209 120.727 120.500 0.029 0.000 2.092 214 R HA 0.271 4.611 4.340 0.000 0.000 0.231 214 R C 2.695 179.018 176.300 0.039 0.000 1.119 214 R CA 2.866 58.983 56.100 0.029 0.000 0.970 214 R CB -1.605 28.704 30.300 0.015 0.000 0.864 214 R HN 0.993 nan 8.270 nan 0.000 0.440 215 R N 0.236 120.761 120.500 0.042 0.000 2.092 215 R HA 0.328 4.668 4.340 0.000 0.000 0.231 215 R C 2.789 179.173 176.300 0.141 0.000 1.119 215 R CA 1.813 57.959 56.100 0.075 0.000 0.970 215 R CB -1.354 28.982 30.300 0.059 0.000 0.864 215 R HN 0.797 nan 8.270 nan 0.000 0.440 216 A N 0.640 123.516 122.820 0.093 0.000 1.930 216 A HA -0.189 4.131 4.320 0.000 0.000 0.217 216 A C 2.331 179.962 177.584 0.079 0.000 1.175 216 A CA 1.538 53.623 52.037 0.080 0.000 0.627 216 A CB -0.313 18.717 19.000 0.050 0.000 0.815 216 A HN 0.684 nan 8.150 nan 0.000 0.443 217 Q N -0.640 119.205 119.800 0.074 0.000 2.020 217 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 217 Q C 2.474 178.533 176.000 0.098 0.000 0.982 217 Q CA 1.499 57.345 55.803 0.072 0.000 0.838 217 Q CB -0.407 28.367 28.738 0.060 0.000 0.899 217 Q HN 0.671 nan 8.270 nan 0.000 0.423 218 A N 0.747 123.642 122.820 0.125 0.000 1.940 218 A HA -0.207 4.113 4.320 0.000 0.000 0.219 218 A C 2.024 179.781 177.584 0.289 0.000 1.176 218 A CA 1.320 53.464 52.037 0.177 0.000 0.631 218 A CB -0.655 18.430 19.000 0.140 0.000 0.814 218 A HN 0.358 nan 8.150 nan 0.000 0.446 219 L N 0.071 121.465 121.223 0.285 0.000 1.994 219 L HA -0.147 4.193 4.340 0.000 0.000 0.208 219 L C 1.756 178.596 176.870 -0.051 0.000 1.071 219 L CA 2.614 57.454 54.840 -0.000 0.000 0.745 219 L CB -0.802 41.217 42.059 -0.066 0.000 0.892 219 L HN 0.324 nan 8.230 nan 0.000 0.431 220 D N -0.621 119.785 120.400 0.010 0.000 2.116 220 D HA -0.216 4.424 4.640 0.000 0.000 0.193 220 D C 2.153 178.485 176.300 0.053 0.000 0.998 220 D CA 1.603 55.610 54.000 0.012 0.000 0.836 220 D CB -0.288 40.527 40.800 0.026 0.000 0.951 220 D HN 0.298 nan 8.370 nan 0.000 0.449 221 L N 0.502 121.788 121.223 0.104 0.000 2.056 221 L HA -0.005 4.335 4.340 0.000 0.000 0.207 221 L C 2.069 179.118 176.870 0.299 0.000 1.078 221 L CA 1.647 56.605 54.840 0.197 0.000 0.749 221 L CB -0.791 41.390 42.059 0.204 0.000 0.901 221 L HN -0.015 nan 8.230 nan 0.000 0.433 222 A N -0.630 122.293 122.820 0.172 0.000 1.902 222 A HA -0.158 4.162 4.320 0.000 0.000 0.217 222 A C 2.258 179.879 177.584 0.062 0.000 1.181 222 A CA 1.919 54.038 52.037 0.136 0.000 0.623 222 A CB -0.832 18.223 19.000 0.092 0.000 0.818 222 A HN 0.476 nan 8.150 nan 0.000 0.443 223 L N -0.804 120.395 121.223 -0.040 0.000 2.017 223 L HA -0.188 4.152 4.340 0.000 0.000 0.208 223 L C 3.142 179.989 176.870 -0.037 0.000 1.073 223 L CA 1.063 55.851 54.840 -0.087 0.000 0.745 223 L CB -0.609 41.381 42.059 -0.114 0.000 0.894 223 L HN 0.438 nan 8.230 nan 0.000 0.432 224 A N 0.407 123.237 122.820 0.015 0.000 1.865 224 A HA -0.182 4.138 4.320 0.000 0.000 0.217 224 A C 2.402 179.974 177.584 -0.021 0.000 1.191 224 A CA 2.001 54.046 52.037 0.013 0.000 0.623 224 A CB -1.437 17.591 19.000 0.046 0.000 0.826 224 A HN 0.453 nan 8.150 nan 0.000 0.444 225 G N -1.005 107.809 108.800 0.022 0.000 2.446 225 G HA2 -0.212 3.748 3.960 0.000 0.000 0.217 225 G HA3 -0.212 3.748 3.960 0.000 0.000 0.217 225 G C 1.436 176.131 174.900 -0.340 0.000 1.168 225 G CA 1.368 46.314 45.100 -0.257 0.000 0.771 225 G HN 0.348 nan 8.290 nan 0.000 0.551 226 M N 1.277 120.792 119.600 -0.143 0.000 2.374 226 M HA 0.147 4.627 4.480 0.000 0.000 0.264 226 M C 2.877 179.078 176.300 -0.164 0.000 1.067 226 M CA 0.609 55.801 55.300 -0.179 0.000 1.103 226 M CB -1.213 31.269 32.600 -0.197 0.000 1.402 226 M HN 0.313 nan 8.290 nan 0.000 0.444 227 A N 0.345 123.085 122.820 -0.134 0.000 2.070 227 A HA -0.124 4.196 4.320 0.000 0.000 0.220 227 A C 2.172 179.693 177.584 -0.106 0.000 1.159 227 A CA 2.051 54.028 52.037 -0.100 0.000 0.656 227 A CB -1.079 17.879 19.000 -0.071 0.000 0.800 227 A HN 0.606 nan 8.150 nan 0.000 0.453 228 T N -3.894 110.560 114.554 -0.167 0.000 3.148 228 T HA 0.184 4.534 4.350 0.000 0.000 0.253 228 T C 0.574 175.184 174.700 -0.150 0.000 1.134 228 T CA 0.431 62.439 62.100 -0.153 0.000 1.051 228 T CB -0.391 68.373 68.868 -0.173 0.000 0.959 228 T HN 0.531 nan 8.240 nan 0.000 0.525 229 R N 0.199 120.610 120.500 -0.148 0.000 2.318 229 R HA -0.082 4.258 4.340 0.000 0.000 0.352 229 R C -1.528 174.712 176.300 -0.101 0.000 1.046 229 R CA 0.057 56.103 56.100 -0.091 0.000 0.745 229 R CB -1.676 28.596 30.300 -0.047 0.000 2.292 229 R HN 0.561 nan 8.270 nan 0.000 0.475 230 L N 2.166 123.332 121.223 -0.094 0.000 2.354 230 L HA 0.578 4.918 4.340 0.000 0.000 0.264 230 L C 1.407 178.312 176.870 0.058 0.000 1.008 230 L CA -0.274 54.522 54.840 -0.073 0.000 0.819 230 L CB 1.800 43.745 42.059 -0.190 0.000 1.339 230 L HN 0.564 nan 8.230 nan 0.000 0.420 231 A N 1.563 124.440 122.820 0.094 0.000 2.015 231 A HA 0.375 4.695 4.320 0.000 0.000 0.219 231 A C 0.857 178.612 177.584 0.284 0.000 1.163 231 A CA 1.347 53.481 52.037 0.163 0.000 0.646 231 A CB -0.228 18.857 19.000 0.141 0.000 0.806 231 A HN 0.876 nan 8.150 nan 0.000 0.448 232 G N -2.458 106.535 108.800 0.321 0.000 2.506 232 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 232 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 232 G C -1.997 173.168 174.900 0.441 0.000 1.425 232 G CA -0.359 45.044 45.100 0.505 0.000 0.788 232 G HN 0.652 nan 8.290 nan 0.000 0.490 233 L N -0.074 121.494 121.223 0.575 0.000 2.436 233 L HA 0.875 5.215 4.340 0.000 0.000 0.268 233 L C -1.830 175.338 176.870 0.496 0.000 0.974 233 L CA -0.936 54.162 54.840 0.429 0.000 0.826 233 L CB 1.905 44.163 42.059 0.331 0.000 1.291 233 L HN 0.568 nan 8.230 nan 0.000 0.406 234 F N 5.813 125.848 119.950 0.141 0.000 2.460 234 F HA 0.697 5.224 4.527 0.000 0.000 0.341 234 F C -1.535 174.272 175.800 0.011 0.000 1.130 234 F CA -0.544 57.516 58.000 0.099 0.000 0.962 234 F CB 1.147 40.128 39.000 -0.032 0.000 1.171 234 F HN 0.309 nan 8.300 nan 0.000 0.436 235 L N 5.467 126.644 121.223 -0.078 0.000 2.349 235 L HA 0.344 4.684 4.340 0.000 0.000 0.278 235 L C -0.573 176.173 176.870 -0.205 0.000 0.996 235 L CA -0.804 53.981 54.840 -0.092 0.000 0.825 235 L CB 2.001 44.052 42.059 -0.013 0.000 1.243 235 L HN 0.543 nan 8.230 nan 0.000 0.412 236 E N 2.625 122.713 120.200 -0.188 0.000 1.979 236 E HA 0.319 4.669 4.350 0.000 0.000 0.285 236 E C -0.460 176.101 176.600 -0.064 0.000 1.188 236 E CA 0.032 56.355 56.400 -0.129 0.000 1.214 236 E CB 0.431 30.062 29.700 -0.115 0.000 1.210 236 E HN 0.510 nan 8.360 nan 0.000 0.477 257 L N 1.248 122.486 121.223 0.025 0.000 2.056 257 L HA 0.020 4.360 4.340 0.000 0.000 0.207 257 L C 2.497 179.405 176.870 0.064 0.000 1.078 257 L CA 2.497 57.333 54.840 -0.007 0.000 0.749 257 L CB -0.492 41.493 42.059 -0.122 0.000 0.901 257 L HN 0.612 nan 8.230 nan 0.000 0.433 258 E N -0.623 119.597 120.200 0.033 0.000 2.058 258 E HA -0.325 4.025 4.350 0.000 0.000 0.194 258 E C 1.880 178.528 176.600 0.080 0.000 0.997 258 E CA 1.777 58.200 56.400 0.038 0.000 0.801 258 E CB -0.231 29.479 29.700 0.017 0.000 0.746 258 E HN 0.690 nan 8.360 nan 0.000 0.450 259 D N -1.018 119.435 120.400 0.088 0.000 2.117 259 D HA -0.190 4.450 4.640 0.000 0.000 0.197 259 D C 1.720 178.085 176.300 0.108 0.000 0.987 259 D CA 1.184 55.232 54.000 0.081 0.000 0.829 259 D CB -0.192 40.651 40.800 0.071 0.000 0.961 259 D HN 0.250 nan 8.370 nan 0.000 0.460 260 F N 0.627 120.577 119.950 0.001 0.000 2.046 260 F HA -0.118 4.409 4.527 0.000 0.000 0.297 260 F C 1.949 177.758 175.800 0.014 0.000 1.123 260 F CA 1.372 59.373 58.000 0.002 0.000 1.199 260 F CB -0.211 38.789 39.000 0.001 0.000 0.972 260 F HN -0.020 nan 8.300 nan 0.000 0.474 261 L N -0.175 121.233 121.223 0.307 0.000 2.131 261 L HA -0.243 4.097 4.340 0.000 0.000 0.210 261 L C 2.407 179.353 176.870 0.126 0.000 1.092 261 L CA 1.146 56.132 54.840 0.243 0.000 0.759 261 L CB -0.680 41.523 42.059 0.240 0.000 0.903 261 L HN 0.244 nan 8.230 nan 0.000 0.435 262 I N -0.340 120.273 120.570 0.072 0.000 2.208 262 I HA -0.319 3.851 4.170 0.000 0.000 0.245 262 I C 2.750 178.864 176.117 -0.005 0.000 1.097 262 I CA 1.421 62.743 61.300 0.038 0.000 1.363 262 I CB -0.206 37.808 38.000 0.024 0.000 1.051 262 I HN 0.210 nan 8.210 nan 0.000 0.413 263 R N 0.178 120.639 120.500 -0.066 0.000 2.073 263 R HA -0.093 4.247 4.340 0.000 0.000 0.229 263 R C 2.261 178.465 176.300 -0.162 0.000 1.120 263 R CA 1.094 57.120 56.100 -0.125 0.000 0.967 263 R CB -0.190 29.995 30.300 -0.192 0.000 0.862 263 R HN 0.228 nan 8.270 nan 0.000 0.436 264 I N 1.505 121.942 120.570 -0.221 0.000 2.142 264 I HA -0.278 3.892 4.170 0.000 0.000 0.240 264 I C 2.360 178.368 176.117 -0.181 0.000 1.078 264 I CA 1.543 62.668 61.300 -0.292 0.000 1.343 264 I CB -1.072 36.685 38.000 -0.404 0.000 1.046 264 I HN 0.178 nan 8.210 nan 0.000 0.405 265 K N 1.215 121.643 120.400 0.047 0.000 2.063 265 K HA -0.169 4.151 4.320 0.000 0.000 0.208 265 K C 2.236 178.885 176.600 0.081 0.000 1.048 265 K CA 1.634 58.048 56.287 0.211 0.000 0.928 265 K CB -0.052 32.600 32.500 0.253 0.000 0.713 265 K HN 0.241 nan 8.250 nan 0.000 0.442 266 A N 1.438 124.271 122.820 0.021 0.000 1.865 266 A HA -0.195 4.125 4.320 0.000 0.000 0.217 266 A C 2.082 179.658 177.584 -0.014 0.000 1.191 266 A CA 1.689 53.727 52.037 0.002 0.000 0.623 266 A CB -0.796 18.194 19.000 -0.017 0.000 0.826 266 A HN 0.414 nan 8.150 nan 0.000 0.444 267 L N 0.282 121.475 121.223 -0.050 0.000 2.017 267 L HA -0.148 4.192 4.340 0.000 0.000 0.208 267 L C 1.941 178.783 176.870 -0.045 0.000 1.073 267 L CA 2.869 57.672 54.840 -0.061 0.000 0.745 267 L CB -0.878 41.120 42.059 -0.101 0.000 0.894 267 L HN 0.521 nan 8.230 nan 0.000 0.432 268 D N -0.987 119.385 120.400 -0.047 0.000 2.117 268 D HA -0.217 4.423 4.640 0.000 0.000 0.197 268 D C 1.684 178.017 176.300 0.056 0.000 0.987 268 D CA 1.444 55.449 54.000 0.008 0.000 0.829 268 D CB 0.008 40.855 40.800 0.079 0.000 0.961 268 D HN 0.402 nan 8.370 nan 0.000 0.460 269 D N -0.252 120.188 120.400 0.067 0.000 2.123 269 D HA -0.149 4.491 4.640 0.000 0.000 0.196 269 D C 2.075 178.392 176.300 0.027 0.000 0.992 269 D CA 0.505 54.538 54.000 0.054 0.000 0.833 269 D CB -0.459 40.372 40.800 0.051 0.000 0.954 269 D HN 0.247 nan 8.370 nan 0.000 0.455 270 L N 0.783 122.013 121.223 0.013 0.000 1.976 270 L HA -0.157 4.183 4.340 0.000 0.000 0.209 270 L C 2.094 178.964 176.870 0.000 0.000 1.071 270 L CA 1.466 56.307 54.840 0.002 0.000 0.746 270 L CB -0.518 41.536 42.059 -0.008 0.000 0.890 270 L HN -0.040 nan 8.230 nan 0.000 0.432 271 I N -0.127 120.440 120.570 -0.005 0.000 2.163 271 I HA -0.255 3.915 4.170 0.000 0.000 0.243 271 I C 2.366 178.484 176.117 0.002 0.000 1.085 271 I CA 1.375 62.670 61.300 -0.009 0.000 1.347 271 I CB -1.274 36.711 38.000 -0.025 0.000 1.044 271 I HN 0.347 nan 8.210 nan 0.000 0.408 272 K N 0.845 121.255 120.400 0.015 0.000 2.288 272 K HA -0.034 4.286 4.320 0.000 0.000 0.201 272 K C 1.977 178.588 176.600 0.019 0.000 1.048 272 K CA 1.198 57.499 56.287 0.023 0.000 0.956 272 K CB -0.330 32.196 32.500 0.044 0.000 0.746 272 K HN 0.447 nan 8.250 nan 0.000 0.461 273 S N -0.009 115.701 115.700 0.016 0.000 2.562 273 S HA 0.011 4.481 4.470 0.000 0.000 0.221 273 S C 0.654 175.259 174.600 0.008 0.000 0.975 273 S CA -0.128 58.080 58.200 0.013 0.000 0.918 273 S CB 0.042 63.250 63.200 0.012 0.000 0.772 273 S HN 0.208 nan 8.310 nan 0.000 0.531 274 Q N 2.416 122.219 119.800 0.005 0.000 2.274 274 Q HA 0.501 4.841 4.340 0.000 0.000 0.260 274 Q C -2.608 173.394 176.000 0.003 0.000 0.974 274 Q CA -2.598 53.207 55.803 0.002 0.000 0.876 274 Q CB 1.263 30.001 28.738 -0.001 0.000 1.297 274 Q HN 0.267 nan 8.270 nan 0.000 0.446 275 P HA 0.074 nan 4.420 nan 0.000 0.272 275 P C -0.411 176.890 177.300 0.001 0.000 1.223 275 P CA -0.039 63.063 63.100 0.003 0.000 0.784 275 P CB 0.788 32.489 31.700 0.002 0.000 0.923 276 I N 1.169 121.740 120.570 0.002 0.000 2.836 276 I HA -0.024 4.146 4.170 0.000 0.000 0.285 276 I C 1.462 177.579 176.117 0.000 0.000 1.174 276 I CA -0.431 60.869 61.300 0.001 0.000 1.405 276 I CB -0.073 37.928 38.000 0.002 0.000 1.385 276 I HN 0.240 nan 8.210 nan 0.000 0.594 277 L N 4.147 125.369 121.223 -0.001 0.000 2.640 277 L HA -0.101 4.239 4.340 0.000 0.000 0.300 277 L C 0.408 177.278 176.870 0.000 0.000 1.259 277 L CA 0.647 55.486 54.840 -0.001 0.000 0.879 277 L CB -0.083 41.975 42.059 -0.001 0.000 1.125 277 L HN 0.687 nan 8.230 nan 0.000 0.507 278 T N 3.814 118.368 114.554 0.000 0.000 2.884 278 T HA 0.497 4.847 4.350 0.000 0.000 0.298 278 T C 0.433 175.134 174.700 0.001 0.000 0.998 278 T CA -0.052 62.048 62.100 0.001 0.000 1.124 278 T CB 1.026 69.894 68.868 0.000 0.000 0.931 278 T HN 0.456 nan 8.240 nan 0.000 0.531 279 I N 0.000 120.571 120.570 0.001 0.000 2.984 279 I HA 0.000 4.170 4.170 0.000 0.000 0.288 279 I CA 0.000 61.301 61.300 0.001 0.000 1.566 279 I CB 0.000 38.001 38.000 0.002 0.000 1.214 279 I HN 0.000 nan 8.210 nan 0.000 0.494