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 1bq3_1_C DATA FIRST_RESID 1 DATA SEQUENCE PKLVLVRHGQ SEWNEKNLFT GWVDVKLSAK GQQEAARAGE LLKEKKVYPD DATA SEQUENCE VLYTSKLSRA IQTANIALEK ADRLWIPVNR SWRLNERHYG DLQGKDKAET DATA SEQUENCE LKKFGEEKFN TYRRSFDVPP PPIDASSPFS QKGDERYKYV DPNVLPETES DATA SEQUENCE LALVIDRLLP YWQDVIAKDL LSGKTVMIAA HGNSLRGLVK HLEGISDADI DATA SEQUENCE AKLNIPTGIP LVFELDENLK PSKPSYYLDP EAAAA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.349 177.300 0.082 0.000 1.155 1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 1 P CB 0.000 31.721 31.700 0.035 0.000 0.726 2 K N 1.752 122.203 120.400 0.086 0.000 2.579 2 K HA 0.535 4.855 4.320 0.000 0.000 0.250 2 K C -1.295 175.369 176.600 0.107 0.000 0.952 2 K CA -0.721 55.628 56.287 0.102 0.000 0.857 2 K CB 1.545 34.097 32.500 0.087 0.000 1.123 2 K HN 0.443 nan 8.250 nan 0.000 0.433 3 L N 4.701 126.012 121.223 0.146 0.000 2.307 3 L HA 0.521 4.861 4.340 0.000 0.000 0.282 3 L C -1.389 175.562 176.870 0.134 0.000 1.051 3 L CA -0.370 54.567 54.840 0.161 0.000 0.804 3 L CB 1.781 43.961 42.059 0.201 0.000 1.197 3 L HN 0.370 nan 8.230 nan 0.000 0.431 4 V N 6.336 126.305 119.914 0.093 0.000 2.443 4 V HA 0.444 4.564 4.120 0.000 0.000 0.293 4 V C -0.316 175.801 176.094 0.039 0.000 1.021 4 V CA -0.541 61.775 62.300 0.026 0.000 0.848 4 V CB 1.454 33.270 31.823 -0.012 0.000 0.998 4 V HN 0.601 nan 8.190 nan 0.000 0.424 5 L N 5.108 126.342 121.223 0.018 0.000 2.317 5 L HA 0.762 5.102 4.340 0.000 0.000 0.281 5 L C -0.671 176.195 176.870 -0.007 0.000 1.024 5 L CA -0.834 54.020 54.840 0.023 0.000 0.810 5 L CB 2.045 44.137 42.059 0.055 0.000 1.240 5 L HN 0.345 nan 8.230 nan 0.000 0.427 6 V N 3.340 123.261 119.914 0.013 0.000 2.419 6 V HA 0.354 4.474 4.120 0.000 0.000 0.287 6 V C -0.087 176.026 176.094 0.031 0.000 1.017 6 V CA -0.566 61.748 62.300 0.022 0.000 0.844 6 V CB 1.750 33.584 31.823 0.019 0.000 1.011 6 V HN 0.682 nan 8.190 nan 0.000 0.429 7 R N 3.195 123.719 120.500 0.039 0.000 2.298 7 R HA 0.344 4.684 4.340 0.000 0.000 0.310 7 R C 0.102 176.409 176.300 0.011 0.000 1.068 7 R CA -0.555 55.550 56.100 0.008 0.000 0.957 7 R CB 0.598 30.901 30.300 0.005 0.000 1.003 7 R HN 0.966 nan 8.270 nan 0.000 0.454 8 H N 1.504 120.598 119.070 0.039 0.000 2.790 8 H HA 0.304 4.861 4.556 0.000 0.000 0.358 8 H C 0.526 175.894 175.328 0.067 0.000 1.103 8 H CA -0.114 55.962 56.048 0.048 0.000 1.426 8 H CB 0.670 30.464 29.762 0.052 0.000 1.424 8 H HN 0.696 nan 8.280 nan 0.000 0.599 9 G N 1.491 110.406 108.800 0.192 0.000 2.631 9 G HA2 0.172 4.132 3.960 0.000 0.000 0.271 9 G HA3 0.172 4.132 3.960 0.000 0.000 0.271 9 G C -0.602 174.423 174.900 0.209 0.000 1.302 9 G CA -0.582 44.596 45.100 0.130 0.000 1.002 9 G HN 1.040 nan 8.290 nan 0.000 0.519 10 Q N -0.900 118.979 119.800 0.131 0.000 2.395 10 Q HA 0.370 4.710 4.340 0.000 0.000 0.271 10 Q C 0.544 176.643 176.000 0.165 0.000 1.026 10 Q CA 0.064 55.953 55.803 0.143 0.000 0.900 10 Q CB 0.733 29.524 28.738 0.088 0.000 1.266 10 Q HN 0.543 nan 8.270 nan 0.000 0.430 11 S N 1.580 117.387 115.700 0.179 0.000 2.607 11 S HA 0.126 4.596 4.470 0.000 0.000 0.272 11 S C 0.600 175.279 174.600 0.132 0.000 1.166 11 S CA -0.249 58.033 58.200 0.136 0.000 1.021 11 S CB 0.817 64.096 63.200 0.130 0.000 1.113 11 S HN 0.806 nan 8.310 nan 0.000 0.531 12 E N -0.814 119.469 120.200 0.138 0.000 2.230 12 E HA -0.010 4.340 4.350 0.000 0.000 0.192 12 E C 1.266 178.045 176.600 0.297 0.000 0.987 12 E CA 0.546 57.053 56.400 0.178 0.000 0.841 12 E CB -0.094 29.706 29.700 0.165 0.000 0.783 12 E HN 0.704 nan 8.360 nan 0.000 0.481 13 W N 1.571 122.867 121.300 -0.006 0.000 2.443 13 W HA -0.007 4.653 4.660 0.000 0.000 0.296 13 W C 2.125 178.614 176.519 -0.051 0.000 1.202 13 W CA 0.155 57.479 57.345 -0.035 0.000 1.312 13 W CB -0.859 28.576 29.460 -0.041 0.000 1.120 13 W HN 0.075 nan 8.180 nan 0.000 0.536 14 N N 1.023 119.843 118.700 0.199 0.000 2.149 14 N HA -0.203 4.537 4.740 0.000 0.000 0.188 14 N C 1.487 177.016 175.510 0.033 0.000 1.019 14 N CA 1.656 54.758 53.050 0.086 0.000 0.857 14 N CB -0.265 38.285 38.487 0.105 0.000 0.997 14 N HN 0.296 nan 8.380 nan 0.000 0.426 15 E N 0.047 120.282 120.200 0.057 0.000 2.077 15 E HA -0.099 4.251 4.350 0.000 0.000 0.193 15 E C 1.079 177.667 176.600 -0.019 0.000 0.989 15 E CA 0.947 57.362 56.400 0.026 0.000 0.800 15 E CB 0.081 29.810 29.700 0.048 0.000 0.746 15 E HN 0.395 nan 8.360 nan 0.000 0.452 16 K N 0.460 120.835 120.400 -0.041 0.000 2.458 16 K HA 0.055 4.375 4.320 0.000 0.000 0.194 16 K C 0.047 176.539 176.600 -0.181 0.000 1.024 16 K CA -0.032 56.184 56.287 -0.118 0.000 1.108 16 K CB -0.075 32.319 32.500 -0.177 0.000 0.846 16 K HN 0.147 nan 8.250 nan 0.000 0.518 17 N N 1.302 119.907 118.700 -0.159 0.000 2.756 17 N HA -0.174 4.566 4.740 0.000 0.000 0.248 17 N C -1.242 174.063 175.510 -0.342 0.000 1.062 17 N CA -0.007 52.911 53.050 -0.219 0.000 0.696 17 N CB -0.766 37.603 38.487 -0.195 0.000 0.946 17 N HN 0.147 nan 8.380 nan 0.000 0.548 18 L N 0.894 121.911 121.223 -0.342 0.000 2.354 18 L HA 0.568 4.908 4.340 0.000 0.000 0.269 18 L C -0.005 176.698 176.870 -0.278 0.000 1.005 18 L CA -0.929 53.643 54.840 -0.447 0.000 0.819 18 L CB 1.010 42.624 42.059 -0.743 0.000 1.311 18 L HN -0.097 nan 8.230 nan 0.000 0.423 19 F N 0.749 120.570 119.950 -0.214 0.000 2.472 19 F HA 0.151 4.679 4.527 0.000 0.000 0.364 19 F C 1.419 177.207 175.800 -0.020 0.000 1.090 19 F CA -0.034 57.799 58.000 -0.279 0.000 1.188 19 F CB 0.938 39.661 39.000 -0.462 0.000 1.105 19 F HN 0.508 nan 8.300 nan 0.000 0.536 20 T N 1.506 116.205 114.554 0.242 0.000 2.837 20 T HA 0.335 4.685 4.350 0.000 0.000 0.242 20 T C 1.535 176.354 174.700 0.197 0.000 1.044 20 T CA 0.713 62.986 62.100 0.288 0.000 1.202 20 T CB -0.848 68.136 68.868 0.193 0.000 0.905 20 T HN 0.910 nan 8.240 nan 0.000 0.413 21 G N 0.670 109.630 108.800 0.267 0.000 2.531 21 G HA2 -0.244 3.716 3.960 0.000 0.000 0.274 21 G HA3 -0.244 3.716 3.960 0.000 0.000 0.274 21 G C 0.268 175.321 174.900 0.256 0.000 1.159 21 G CA 0.269 45.561 45.100 0.320 0.000 0.969 21 G HN 0.439 nan 8.290 nan 0.000 0.554 22 W N 1.210 122.408 121.300 -0.170 0.000 3.180 22 W HA 0.463 5.123 4.660 0.000 0.000 0.254 22 W C 1.388 177.851 176.519 -0.093 0.000 1.318 22 W CA 0.140 57.413 57.345 -0.119 0.000 1.608 22 W CB -0.639 28.751 29.460 -0.116 0.000 1.124 22 W HN 0.376 nan 8.180 nan 0.000 0.694 23 V N 1.969 121.914 119.914 0.051 0.000 2.540 23 V HA -0.155 3.965 4.120 0.000 0.000 0.297 23 V C 0.465 176.442 176.094 -0.195 0.000 1.024 23 V CA 0.078 62.316 62.300 -0.104 0.000 1.105 23 V CB 0.280 31.900 31.823 -0.339 0.000 0.938 23 V HN -0.146 nan 8.190 nan 0.000 0.482 24 D N 4.935 125.246 120.400 -0.148 0.000 2.600 24 D HA 0.172 4.812 4.640 0.000 0.000 0.226 24 D C -0.154 176.002 176.300 -0.240 0.000 1.119 24 D CA 0.144 54.048 54.000 -0.159 0.000 1.051 24 D CB 0.060 40.802 40.800 -0.095 0.000 1.106 24 D HN 0.307 nan 8.370 nan 0.000 0.491 25 V N 3.586 123.302 119.914 -0.329 0.000 2.567 25 V HA 0.205 4.325 4.120 0.000 0.000 0.289 25 V C 0.684 176.659 176.094 -0.198 0.000 1.049 25 V CA -0.790 61.285 62.300 -0.374 0.000 0.969 25 V CB 1.420 32.887 31.823 -0.595 0.000 0.995 25 V HN 0.337 nan 8.190 nan 0.000 0.471 26 K N 3.613 123.932 120.400 -0.135 0.000 2.154 26 K HA 0.520 4.840 4.320 0.000 0.000 0.264 26 K C -0.583 175.995 176.600 -0.038 0.000 1.008 26 K CA -0.879 55.361 56.287 -0.077 0.000 0.937 26 K CB 0.597 33.069 32.500 -0.047 0.000 1.002 26 K HN 0.259 nan 8.250 nan 0.000 0.469 27 L N 2.335 123.540 121.223 -0.031 0.000 2.490 27 L HA -0.031 4.309 4.340 0.000 0.000 0.274 27 L C 0.433 177.322 176.870 0.033 0.000 1.201 27 L CA 0.865 55.711 54.840 0.011 0.000 0.869 27 L CB 0.658 42.721 42.059 0.008 0.000 1.123 27 L HN 0.974 nan 8.230 nan 0.000 0.484 28 S N 3.013 118.748 115.700 0.057 0.000 2.634 28 S HA 0.429 4.899 4.470 0.000 0.000 0.261 28 S C 1.204 175.830 174.600 0.043 0.000 1.271 28 S CA -0.148 58.084 58.200 0.055 0.000 0.985 28 S CB 0.797 64.036 63.200 0.065 0.000 0.968 28 S HN 0.762 nan 8.310 nan 0.000 0.568 29 A N 0.411 123.253 122.820 0.037 0.000 2.067 29 A HA -0.022 4.298 4.320 0.000 0.000 0.219 29 A C 2.150 179.753 177.584 0.031 0.000 1.158 29 A CA 1.460 53.515 52.037 0.030 0.000 0.661 29 A CB -0.727 18.288 19.000 0.025 0.000 0.801 29 A HN 0.892 nan 8.150 nan 0.000 0.452 30 K N -0.519 119.902 120.400 0.035 0.000 2.116 30 K HA -0.033 4.287 4.320 0.000 0.000 0.203 30 K C 2.004 178.629 176.600 0.042 0.000 1.052 30 K CA 1.023 57.330 56.287 0.034 0.000 0.952 30 K CB -0.402 32.118 32.500 0.033 0.000 0.729 30 K HN 0.370 nan 8.250 nan 0.000 0.446 31 G N 0.970 109.803 108.800 0.055 0.000 2.432 31 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 31 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 31 G C 1.279 176.214 174.900 0.058 0.000 1.135 31 G CA 0.433 45.577 45.100 0.072 0.000 0.767 31 G HN 0.394 nan 8.290 nan 0.000 0.550 32 Q N -0.388 119.438 119.800 0.043 0.000 2.079 32 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 32 Q C 2.686 178.704 176.000 0.030 0.000 0.974 32 Q CA 1.124 56.946 55.803 0.032 0.000 0.840 32 Q CB -0.138 28.615 28.738 0.024 0.000 0.898 32 Q HN 0.537 nan 8.270 nan 0.000 0.430 33 Q N 0.400 120.218 119.800 0.030 0.000 2.119 33 Q HA -0.146 4.194 4.340 0.000 0.000 0.201 33 Q C 1.809 177.826 176.000 0.029 0.000 0.972 33 Q CA 0.864 56.683 55.803 0.026 0.000 0.847 33 Q CB 0.159 28.911 28.738 0.023 0.000 0.903 33 Q HN 0.408 nan 8.270 nan 0.000 0.433 34 E N 0.155 120.376 120.200 0.035 0.000 2.204 34 E HA -0.159 4.192 4.350 0.000 0.000 0.194 34 E C 1.829 178.453 176.600 0.040 0.000 0.989 34 E CA 0.780 57.203 56.400 0.037 0.000 0.824 34 E CB 0.023 29.750 29.700 0.045 0.000 0.756 34 E HN 0.303 nan 8.360 nan 0.000 0.477 35 A N 1.711 124.557 122.820 0.042 0.000 1.840 35 A HA -0.039 4.281 4.320 0.000 0.000 0.214 35 A C 2.453 180.054 177.584 0.029 0.000 1.198 35 A CA 1.536 53.596 52.037 0.039 0.000 0.608 35 A CB -0.693 18.329 19.000 0.036 0.000 0.839 35 A HN 0.272 nan 8.150 nan 0.000 0.443 36 A N -0.052 122.783 122.820 0.026 0.000 1.892 36 A HA -0.250 4.070 4.320 0.000 0.000 0.218 36 A C 2.185 179.783 177.584 0.023 0.000 1.188 36 A CA 2.535 54.586 52.037 0.023 0.000 0.631 36 A CB -0.539 18.474 19.000 0.022 0.000 0.822 36 A HN 0.476 nan 8.150 nan 0.000 0.447 37 R N 0.219 120.733 120.500 0.024 0.000 2.103 37 R HA -0.096 4.244 4.340 0.000 0.000 0.242 37 R C 2.103 178.418 176.300 0.025 0.000 1.142 37 R CA 2.117 58.231 56.100 0.024 0.000 0.960 37 R CB -0.976 29.338 30.300 0.024 0.000 0.858 37 R HN 0.427 nan 8.270 nan 0.000 0.439 38 A N -0.658 122.178 122.820 0.027 0.000 1.933 38 A HA 0.010 4.330 4.320 0.000 0.000 0.218 38 A C 2.378 179.973 177.584 0.019 0.000 1.175 38 A CA 1.615 53.668 52.037 0.026 0.000 0.628 38 A CB -1.259 17.759 19.000 0.030 0.000 0.814 38 A HN 0.532 nan 8.150 nan 0.000 0.444 39 G N -0.678 108.133 108.800 0.019 0.000 2.404 39 G HA2 -0.190 3.771 3.960 0.000 0.000 0.215 39 G HA3 -0.190 3.771 3.960 0.000 0.000 0.215 39 G C 1.372 176.286 174.900 0.023 0.000 1.174 39 G CA 0.967 46.078 45.100 0.018 0.000 0.780 39 G HN 0.564 nan 8.290 nan 0.000 0.537 40 E N -0.684 119.531 120.200 0.025 0.000 2.331 40 E HA -0.063 4.287 4.350 0.000 0.000 0.199 40 E C 2.180 178.794 176.600 0.024 0.000 1.008 40 E CA 0.280 56.696 56.400 0.028 0.000 0.843 40 E CB -0.046 29.669 29.700 0.026 0.000 0.761 40 E HN 0.295 nan 8.360 nan 0.000 0.507 41 L N -0.329 120.905 121.223 0.018 0.000 2.307 41 L HA 0.040 4.380 4.340 0.000 0.000 0.211 41 L C 1.598 178.464 176.870 -0.005 0.000 1.099 41 L CA 1.095 55.942 54.840 0.013 0.000 0.816 41 L CB -0.013 42.057 42.059 0.019 0.000 0.952 41 L HN 0.181 nan 8.230 nan 0.000 0.455 42 L N -0.880 120.336 121.223 -0.011 0.000 2.072 42 L HA -0.180 4.160 4.340 0.000 0.000 0.205 42 L C 2.499 179.327 176.870 -0.070 0.000 1.079 42 L CA 1.128 55.941 54.840 -0.046 0.000 0.752 42 L CB -0.451 41.592 42.059 -0.028 0.000 0.906 42 L HN 0.234 nan 8.230 nan 0.000 0.436 43 K N 0.561 120.964 120.400 0.005 0.000 2.002 43 K HA -0.253 4.067 4.320 0.000 0.000 0.209 43 K C 2.066 178.685 176.600 0.031 0.000 1.048 43 K CA 1.717 58.043 56.287 0.065 0.000 0.930 43 K CB -0.039 32.520 32.500 0.098 0.000 0.714 43 K HN 0.223 nan 8.250 nan 0.000 0.438 44 E N 0.428 120.639 120.200 0.019 0.000 2.038 44 E HA -0.200 4.151 4.350 0.000 0.000 0.195 44 E C 1.303 177.899 176.600 -0.007 0.000 1.000 44 E CA 1.285 57.695 56.400 0.017 0.000 0.803 44 E CB 0.167 29.878 29.700 0.019 0.000 0.750 44 E HN 0.102 nan 8.360 nan 0.000 0.448 45 K N 0.597 120.977 120.400 -0.032 0.000 2.525 45 K HA -0.012 4.308 4.320 0.000 0.000 0.192 45 K C 0.066 176.599 176.600 -0.112 0.000 1.029 45 K CA 0.309 56.572 56.287 -0.040 0.000 1.029 45 K CB 0.095 32.591 32.500 -0.006 0.000 0.814 45 K HN 0.198 nan 8.250 nan 0.000 0.503 46 K N 0.119 120.383 120.400 -0.228 0.000 3.161 46 K HA -0.118 4.202 4.320 0.000 0.000 0.270 46 K C -0.812 175.293 176.600 -0.826 0.000 1.115 46 K CA 0.187 56.145 56.287 -0.547 0.000 0.789 46 K CB -1.879 30.512 32.500 -0.182 0.000 1.256 46 K HN -0.103 nan 8.250 nan 0.000 0.492 47 V N 2.022 121.537 119.914 -0.666 0.000 2.333 47 V HA 0.251 4.371 4.120 0.000 0.000 0.274 47 V C -0.412 175.423 176.094 -0.431 0.000 1.028 47 V CA -0.361 61.690 62.300 -0.414 0.000 0.851 47 V CB 0.289 32.005 31.823 -0.178 0.000 1.000 47 V HN 0.133 nan 8.190 nan 0.000 0.456 48 Y N 5.832 126.149 120.300 0.028 0.000 2.575 48 Y HA 0.458 5.008 4.550 0.000 0.000 0.326 48 Y C -2.288 173.610 175.900 -0.004 0.000 0.979 48 Y CA -3.634 54.476 58.100 0.017 0.000 1.286 48 Y CB 0.740 39.227 38.460 0.044 0.000 1.093 48 Y HN 0.493 nan 8.280 nan 0.000 0.501 49 P HA 0.055 nan 4.420 nan 0.000 0.267 49 P C 0.135 177.409 177.300 -0.044 0.000 1.205 49 P CA 0.221 63.326 63.100 0.009 0.000 0.765 49 P CB 1.157 32.835 31.700 -0.036 0.000 0.828 50 D N 1.082 121.466 120.400 -0.026 0.000 2.346 50 D HA 0.064 4.704 4.640 0.000 0.000 0.206 50 D C 0.463 176.690 176.300 -0.122 0.000 1.001 50 D CA 0.695 54.665 54.000 -0.049 0.000 0.871 50 D CB 0.632 41.454 40.800 0.037 0.000 0.943 50 D HN 0.160 nan 8.370 nan 0.000 0.518 51 V N 0.571 120.415 119.914 -0.116 0.000 3.087 51 V HA 0.551 4.672 4.120 0.000 0.000 0.306 51 V C -2.136 173.845 176.094 -0.188 0.000 1.187 51 V CA -0.966 61.229 62.300 -0.175 0.000 0.999 51 V CB 2.845 34.578 31.823 -0.151 0.000 1.049 51 V HN -0.062 nan 8.190 nan 0.000 0.431 52 L N 5.036 126.082 121.223 -0.295 0.000 2.401 52 L HA 0.788 5.129 4.340 0.000 0.000 0.266 52 L C -1.994 174.648 176.870 -0.381 0.000 0.991 52 L CA -0.103 54.601 54.840 -0.226 0.000 0.818 52 L CB 2.104 44.065 42.059 -0.163 0.000 1.321 52 L HN 0.694 nan 8.230 nan 0.000 0.413 53 Y N 2.198 122.512 120.300 0.023 0.000 2.462 53 Y HA 0.777 5.327 4.550 0.000 0.000 0.346 53 Y C 0.428 176.338 175.900 0.017 0.000 0.976 53 Y CA -0.078 58.059 58.100 0.063 0.000 1.044 53 Y CB 2.438 40.986 38.460 0.148 0.000 1.230 53 Y HN 0.789 nan 8.280 nan 0.000 0.455 54 T N -1.781 112.858 114.554 0.141 0.000 2.696 54 T HA 0.723 5.073 4.350 0.000 0.000 0.291 54 T C -0.208 174.483 174.700 -0.015 0.000 1.095 54 T CA -0.600 61.516 62.100 0.027 0.000 1.026 54 T CB 1.127 69.983 68.868 -0.019 0.000 1.390 54 T HN 0.628 nan 8.240 nan 0.000 0.513 55 S N 0.066 115.732 115.700 -0.056 0.000 2.690 55 S HA 0.555 5.025 4.470 0.000 0.000 0.285 55 S C 0.382 174.966 174.600 -0.026 0.000 1.135 55 S CA -0.924 57.251 58.200 -0.043 0.000 1.020 55 S CB 0.603 63.826 63.200 0.037 0.000 1.159 55 S HN 0.664 nan 8.310 nan 0.000 0.534 56 K N 0.145 120.535 120.400 -0.017 0.000 2.410 56 K HA 0.398 4.718 4.320 0.000 0.000 0.200 56 K C -0.471 176.085 176.600 -0.074 0.000 1.023 56 K CA 0.050 56.302 56.287 -0.058 0.000 1.149 56 K CB -0.622 31.821 32.500 -0.096 0.000 0.859 56 K HN 0.520 nan 8.250 nan 0.000 0.514 57 L N 1.126 122.336 121.223 -0.021 0.000 2.264 57 L HA 0.165 4.505 4.340 0.000 0.000 0.289 57 L C 1.331 178.179 176.870 -0.038 0.000 1.044 57 L CA -0.309 54.515 54.840 -0.027 0.000 0.807 57 L CB 1.484 43.545 42.059 0.003 0.000 1.192 57 L HN -0.018 nan 8.230 nan 0.000 0.425 58 S N 2.255 117.909 115.700 -0.077 0.000 2.407 58 S HA -0.238 4.232 4.470 0.000 0.000 0.235 58 S C 1.917 176.456 174.600 -0.101 0.000 1.036 58 S CA 1.870 60.020 58.200 -0.083 0.000 1.013 58 S CB -0.291 62.857 63.200 -0.086 0.000 0.820 58 S HN 0.736 nan 8.310 nan 0.000 0.476 59 R N 1.551 121.964 120.500 -0.145 0.000 2.120 59 R HA 0.083 4.423 4.340 0.000 0.000 0.234 59 R C 2.204 178.337 176.300 -0.278 0.000 1.123 59 R CA 1.347 57.299 56.100 -0.247 0.000 0.975 59 R CB -0.521 29.533 30.300 -0.410 0.000 0.866 59 R HN 0.366 nan 8.270 nan 0.000 0.446 60 A N 1.505 124.200 122.820 -0.207 0.000 1.975 60 A HA 0.135 4.455 4.320 0.000 0.000 0.215 60 A C 2.195 179.726 177.584 -0.087 0.000 1.170 60 A CA 0.436 52.380 52.037 -0.154 0.000 0.656 60 A CB -0.204 18.638 19.000 -0.263 0.000 0.821 60 A HN 0.242 nan 8.150 nan 0.000 0.449 61 I N -0.479 120.045 120.570 -0.076 0.000 2.179 61 I HA -0.317 3.853 4.170 0.000 0.000 0.242 61 I C 2.769 178.858 176.117 -0.048 0.000 1.088 61 I CA 1.825 63.091 61.300 -0.057 0.000 1.357 61 I CB -0.325 37.642 38.000 -0.054 0.000 1.051 61 I HN 0.471 nan 8.210 nan 0.000 0.409 62 Q N 0.372 120.141 119.800 -0.052 0.000 2.124 62 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 62 Q C 2.125 178.112 176.000 -0.021 0.000 0.977 62 Q CA 2.127 57.908 55.803 -0.037 0.000 0.850 62 Q CB 0.023 28.736 28.738 -0.042 0.000 0.901 62 Q HN 0.455 nan 8.270 nan 0.000 0.429 63 T N 0.306 114.849 114.554 -0.018 0.000 2.788 63 T HA -0.137 4.213 4.350 0.000 0.000 0.268 63 T C 1.689 176.390 174.700 0.002 0.000 1.044 63 T CA 1.172 63.278 62.100 0.011 0.000 1.139 63 T CB -0.279 68.619 68.868 0.049 0.000 0.867 63 T HN 0.452 nan 8.240 nan 0.000 0.454 64 A N 2.007 124.818 122.820 -0.015 0.000 1.873 64 A HA -0.107 4.213 4.320 0.000 0.000 0.215 64 A C 2.141 179.709 177.584 -0.028 0.000 1.186 64 A CA 1.670 53.693 52.037 -0.024 0.000 0.616 64 A CB -0.838 18.141 19.000 -0.036 0.000 0.823 64 A HN 0.604 nan 8.150 nan 0.000 0.442 65 N N -0.059 118.625 118.700 -0.027 0.000 2.036 65 N HA -0.174 4.566 4.740 0.000 0.000 0.195 65 N C 1.671 177.173 175.510 -0.013 0.000 1.037 65 N CA 1.767 54.803 53.050 -0.023 0.000 0.855 65 N CB -0.410 38.065 38.487 -0.020 0.000 1.033 65 N HN 0.516 nan 8.380 nan 0.000 0.423 66 I N 1.094 121.660 120.570 -0.005 0.000 2.226 66 I HA -0.223 3.947 4.170 0.000 0.000 0.245 66 I C 2.562 178.682 176.117 0.005 0.000 1.100 66 I CA 0.818 62.120 61.300 0.003 0.000 1.374 66 I CB -0.440 37.565 38.000 0.009 0.000 1.057 66 I HN 0.160 nan 8.210 nan 0.000 0.413 67 A N 1.131 123.953 122.820 0.003 0.000 1.877 67 A HA -0.153 4.167 4.320 0.000 0.000 0.216 67 A C 2.305 179.888 177.584 -0.002 0.000 1.186 67 A CA 1.480 53.520 52.037 0.004 0.000 0.620 67 A CB -0.931 18.072 19.000 0.004 0.000 0.822 67 A HN 0.393 nan 8.150 nan 0.000 0.443 68 L N -0.594 120.617 121.223 -0.019 0.000 2.275 68 L HA -0.153 4.187 4.340 0.000 0.000 0.215 68 L C 2.663 179.524 176.870 -0.016 0.000 1.119 68 L CA 1.226 56.044 54.840 -0.037 0.000 0.790 68 L CB -0.368 41.645 42.059 -0.078 0.000 0.919 68 L HN 0.547 nan 8.230 nan 0.000 0.443 69 E N 0.915 121.114 120.200 -0.002 0.000 2.007 69 E HA -0.218 4.132 4.350 0.000 0.000 0.194 69 E C 1.904 178.521 176.600 0.028 0.000 0.999 69 E CA 1.200 57.609 56.400 0.015 0.000 0.811 69 E CB 0.124 29.833 29.700 0.014 0.000 0.762 69 E HN 0.313 nan 8.360 nan 0.000 0.450 70 K N 0.087 120.503 120.400 0.026 0.000 2.360 70 K HA -0.096 4.224 4.320 0.000 0.000 0.201 70 K C 1.782 178.410 176.600 0.046 0.000 1.046 70 K CA 0.944 57.251 56.287 0.034 0.000 0.940 70 K CB -0.177 32.341 32.500 0.029 0.000 0.748 70 K HN 0.154 nan 8.250 nan 0.000 0.465 71 A N 0.992 123.839 122.820 0.045 0.000 2.195 71 A HA -0.022 4.298 4.320 0.000 0.000 0.210 71 A C -0.068 177.571 177.584 0.092 0.000 1.165 71 A CA 0.313 52.391 52.037 0.069 0.000 0.806 71 A CB 0.206 19.237 19.000 0.050 0.000 0.847 71 A HN 0.277 nan 8.150 nan 0.000 0.482 72 D N -1.378 119.066 120.400 0.073 0.000 3.017 72 D HA -0.126 4.514 4.640 0.000 0.000 0.220 72 D C 0.042 176.418 176.300 0.127 0.000 1.141 72 D CA 0.876 54.938 54.000 0.103 0.000 0.848 72 D CB -1.117 39.751 40.800 0.113 0.000 1.102 72 D HN 0.643 nan 8.370 nan 0.000 0.427 73 R N 0.237 120.736 120.500 -0.001 0.000 2.834 73 R HA 0.310 4.650 4.340 0.000 0.000 0.362 73 R C 1.630 177.692 176.300 -0.396 0.000 1.147 73 R CA -0.357 55.585 56.100 -0.263 0.000 1.125 73 R CB 0.325 30.462 30.300 -0.271 0.000 1.361 73 R HN 0.106 nan 8.270 nan 0.000 0.598 74 L N 0.880 122.012 121.223 -0.152 0.000 2.291 74 L HA -0.073 4.267 4.340 0.000 0.000 0.214 74 L C 2.091 178.906 176.870 -0.091 0.000 1.120 74 L CA 1.031 55.818 54.840 -0.088 0.000 0.799 74 L CB -0.155 41.924 42.059 0.032 0.000 0.925 74 L HN 0.570 nan 8.230 nan 0.000 0.446 75 W N 1.623 122.918 121.300 -0.007 0.000 2.584 75 W HA 0.069 4.729 4.660 0.000 0.000 0.264 75 W C 1.098 177.606 176.519 -0.019 0.000 1.264 75 W CA -0.430 56.907 57.345 -0.013 0.000 1.306 75 W CB -1.023 28.428 29.460 -0.013 0.000 1.110 75 W HN -0.015 nan 8.180 nan 0.000 0.606 76 I N 1.968 122.100 120.570 -0.730 0.000 2.948 76 I HA 0.151 4.321 4.170 0.000 0.000 0.290 76 I C -2.006 173.986 176.117 -0.208 0.000 1.226 76 I CA -1.623 59.331 61.300 -0.577 0.000 1.413 76 I CB -0.509 37.025 38.000 -0.775 0.000 1.352 76 I HN -0.341 nan 8.210 nan 0.000 0.597 77 P HA 0.147 nan 4.420 nan 0.000 0.268 77 P C -0.793 176.400 177.300 -0.178 0.000 1.205 77 P CA -0.186 62.851 63.100 -0.105 0.000 0.771 77 P CB 0.962 32.609 31.700 -0.088 0.000 0.858 78 V N 3.022 122.848 119.914 -0.146 0.000 2.577 78 V HA 0.518 4.638 4.120 0.000 0.000 0.303 78 V C -1.351 174.665 176.094 -0.129 0.000 1.042 78 V CA -0.507 61.696 62.300 -0.163 0.000 0.872 78 V CB 1.509 33.268 31.823 -0.106 0.000 0.998 78 V HN 0.508 nan 8.190 nan 0.000 0.423 79 N N 5.655 124.251 118.700 -0.174 0.000 2.269 79 N HA 0.782 5.522 4.740 0.000 0.000 0.304 79 N C -1.317 174.257 175.510 0.106 0.000 1.072 79 N CA -0.910 52.134 53.050 -0.010 0.000 0.802 79 N CB 1.842 40.347 38.487 0.031 0.000 1.348 79 N HN 0.799 nan 8.380 nan 0.000 0.484 80 R N -0.328 120.243 120.500 0.117 0.000 2.575 80 R HA 0.754 5.095 4.340 0.000 0.000 0.293 80 R C -1.324 174.980 176.300 0.006 0.000 0.983 80 R CA -0.859 55.279 56.100 0.064 0.000 0.887 80 R CB 1.757 32.065 30.300 0.014 0.000 1.184 80 R HN 0.428 nan 8.270 nan 0.000 0.445 81 S N 2.173 117.776 115.700 -0.162 0.000 2.548 81 S HA 0.295 4.765 4.470 0.000 0.000 0.286 81 S C 0.583 175.046 174.600 -0.228 0.000 1.098 81 S CA -1.021 56.986 58.200 -0.322 0.000 0.930 81 S CB 0.788 63.337 63.200 -1.084 0.000 1.070 81 S HN 0.876 nan 8.310 nan 0.000 0.480 82 W N 4.870 126.104 121.300 -0.110 0.000 2.465 82 W HA -0.014 4.646 4.660 0.000 0.000 0.268 82 W C 0.871 177.314 176.519 -0.126 0.000 1.242 82 W CA 0.379 57.669 57.345 -0.091 0.000 1.248 82 W CB -0.554 28.929 29.460 0.038 0.000 1.118 82 W HN 0.683 nan 8.180 nan 0.000 0.587 83 R N 0.851 120.667 120.500 -1.140 0.000 2.280 83 R HA 0.030 4.370 4.340 0.000 0.000 0.207 83 R C 2.122 178.122 176.300 -0.501 0.000 1.043 83 R CA 0.738 56.174 56.100 -1.107 0.000 1.006 83 R CB -0.252 29.406 30.300 -1.070 0.000 0.885 83 R HN 0.296 nan 8.270 nan 0.000 0.467 84 L N 0.444 121.433 121.223 -0.391 0.000 2.585 84 L HA 0.066 4.406 4.340 0.000 0.000 0.226 84 L C 0.234 177.083 176.870 -0.035 0.000 1.113 84 L CA -0.259 54.468 54.840 -0.187 0.000 0.876 84 L CB -0.057 41.896 42.059 -0.176 0.000 1.072 84 L HN 0.093 nan 8.230 nan 0.000 0.468 85 N N 0.984 119.662 118.700 -0.035 0.000 2.178 85 N HA -0.109 4.631 4.740 0.000 0.000 0.217 85 N C 0.280 175.937 175.510 0.246 0.000 1.342 85 N CA 0.288 53.366 53.050 0.047 0.000 0.884 85 N CB 0.265 38.542 38.487 -0.351 0.000 1.105 85 N HN 0.079 nan 8.380 nan 0.000 0.444 86 E N 0.116 120.371 120.200 0.091 0.000 2.342 86 E HA 0.146 4.496 4.350 0.000 0.000 0.257 86 E C -0.251 176.554 176.600 0.342 0.000 1.150 86 E CA -0.599 55.873 56.400 0.120 0.000 0.926 86 E CB 0.646 30.238 29.700 -0.179 0.000 1.074 86 E HN 0.251 nan 8.360 nan 0.000 0.449 87 R N 2.066 122.704 120.500 0.230 0.000 2.442 87 R HA -0.018 4.322 4.340 0.000 0.000 0.291 87 R C -0.625 175.771 176.300 0.160 0.000 1.069 87 R CA -0.161 56.025 56.100 0.143 0.000 1.022 87 R CB 0.045 30.288 30.300 -0.096 0.000 0.976 87 R HN 0.683 nan 8.270 nan 0.000 0.443 88 H N 4.903 123.916 119.070 -0.095 0.000 3.017 88 H HA -0.063 4.493 4.556 0.000 0.000 0.276 88 H C -0.284 174.899 175.328 -0.241 0.000 1.062 88 H CA 0.432 56.259 56.048 -0.368 0.000 1.486 88 H CB 0.289 29.475 29.762 -0.960 0.000 1.507 88 H HN 0.565 nan 8.280 nan 0.000 0.508 89 Y N 4.399 124.632 120.300 -0.112 0.000 2.542 89 Y HA -0.014 4.537 4.550 0.000 0.000 0.326 89 Y C 1.916 177.761 175.900 -0.091 0.000 1.218 89 Y CA 0.918 58.949 58.100 -0.115 0.000 1.277 89 Y CB -0.216 38.161 38.460 -0.139 0.000 1.064 89 Y HN 1.085 nan 8.280 nan 0.000 0.499 90 G N 0.611 109.536 108.800 0.208 0.000 2.651 90 G HA2 -0.517 3.443 3.960 0.000 0.000 0.315 90 G HA3 -0.517 3.443 3.960 0.000 0.000 0.315 90 G C 0.966 175.925 174.900 0.099 0.000 1.258 90 G CA 0.845 46.019 45.100 0.122 0.000 1.002 90 G HN 0.387 nan 8.290 nan 0.000 0.551 91 D N -0.349 120.069 120.400 0.030 0.000 2.269 91 D HA 0.087 4.727 4.640 0.000 0.000 0.208 91 D C 2.546 178.888 176.300 0.069 0.000 0.963 91 D CA 0.703 54.741 54.000 0.064 0.000 0.864 91 D CB -0.184 40.647 40.800 0.051 0.000 0.936 91 D HN 0.222 nan 8.370 nan 0.000 0.505 92 L N 0.818 122.056 121.223 0.025 0.000 2.549 92 L HA 0.019 4.359 4.340 0.000 0.000 0.229 92 L C 0.585 177.479 176.870 0.039 0.000 1.158 92 L CA 0.920 55.756 54.840 -0.007 0.000 0.842 92 L CB -0.741 41.172 42.059 -0.244 0.000 0.952 92 L HN 0.076 nan 8.230 nan 0.000 0.452 93 Q N -0.063 119.776 119.800 0.064 0.000 2.286 93 Q HA 0.369 4.709 4.340 0.000 0.000 0.267 93 Q C 1.083 176.984 176.000 -0.166 0.000 1.028 93 Q CA 0.557 56.400 55.803 0.066 0.000 0.901 93 Q CB 0.282 29.083 28.738 0.106 0.000 1.183 93 Q HN 0.380 nan 8.270 nan 0.000 0.392 94 G N 2.388 111.008 108.800 -0.299 0.000 2.149 94 G HA2 -0.191 3.769 3.960 0.000 0.000 0.235 94 G HA3 -0.191 3.769 3.960 0.000 0.000 0.235 94 G C -0.344 174.149 174.900 -0.678 0.000 1.018 94 G CA -0.332 44.134 45.100 -1.057 0.000 0.728 94 G HN 0.356 nan 8.290 nan 0.000 0.508 95 K N 0.484 120.694 120.400 -0.315 0.000 2.324 95 K HA 0.434 4.754 4.320 0.000 0.000 0.253 95 K C -0.333 176.146 176.600 -0.203 0.000 0.932 95 K CA -1.055 55.130 56.287 -0.170 0.000 0.799 95 K CB 1.780 34.281 32.500 0.002 0.000 1.154 95 K HN 0.292 nan 8.250 nan 0.000 0.425 96 D N 1.692 121.957 120.400 -0.226 0.000 2.487 96 D HA -0.042 4.599 4.640 0.000 0.000 0.243 96 D C 0.773 176.918 176.300 -0.259 0.000 1.154 96 D CA 0.471 54.312 54.000 -0.264 0.000 0.876 96 D CB 0.783 41.464 40.800 -0.198 0.000 1.161 96 D HN 0.271 nan 8.370 nan 0.000 0.478 97 K N 2.866 122.994 120.400 -0.455 0.000 2.209 97 K HA -0.136 4.185 4.320 0.000 0.000 0.204 97 K C 1.690 178.197 176.600 -0.155 0.000 1.048 97 K CA 1.068 57.042 56.287 -0.523 0.000 0.940 97 K CB 0.012 32.067 32.500 -0.742 0.000 0.729 97 K HN 0.494 nan 8.250 nan 0.000 0.451 98 A N 1.302 124.010 122.820 -0.187 0.000 1.975 98 A HA -0.097 4.223 4.320 0.000 0.000 0.215 98 A C 1.793 179.292 177.584 -0.141 0.000 1.170 98 A CA 0.901 52.834 52.037 -0.173 0.000 0.656 98 A CB -0.116 18.790 19.000 -0.158 0.000 0.821 98 A HN 0.222 nan 8.150 nan 0.000 0.449 99 E N -0.799 119.331 120.200 -0.116 0.000 2.347 99 E HA -0.067 4.283 4.350 0.000 0.000 0.196 99 E C 1.485 178.025 176.600 -0.100 0.000 1.008 99 E CA 1.151 57.490 56.400 -0.101 0.000 0.852 99 E CB 0.030 29.671 29.700 -0.097 0.000 0.783 99 E HN 0.566 nan 8.360 nan 0.000 0.505 100 T N 0.663 115.192 114.554 -0.041 0.000 3.014 100 T HA -0.050 4.300 4.350 0.000 0.000 0.263 100 T C 1.572 176.309 174.700 0.061 0.000 1.078 100 T CA 0.213 62.303 62.100 -0.016 0.000 1.135 100 T CB 0.046 69.104 68.868 0.318 0.000 0.895 100 T HN 0.066 nan 8.240 nan 0.000 0.480 101 L N 1.473 122.661 121.223 -0.058 0.000 2.072 101 L HA 0.125 4.465 4.340 0.000 0.000 0.205 101 L C 2.071 178.882 176.870 -0.099 0.000 1.079 101 L CA 1.791 56.469 54.840 -0.270 0.000 0.752 101 L CB -0.475 41.190 42.059 -0.657 0.000 0.906 101 L HN 0.022 nan 8.230 nan 0.000 0.436 102 K N -0.393 119.948 120.400 -0.098 0.000 2.025 102 K HA -0.208 4.112 4.320 0.000 0.000 0.207 102 K C 2.178 178.773 176.600 -0.009 0.000 1.049 102 K CA 1.617 57.871 56.287 -0.054 0.000 0.933 102 K CB -0.201 32.261 32.500 -0.063 0.000 0.714 102 K HN 0.254 nan 8.250 nan 0.000 0.438 103 K N -0.174 120.198 120.400 -0.048 0.000 2.148 103 K HA -0.107 4.213 4.320 0.000 0.000 0.204 103 K C 1.298 178.018 176.600 0.200 0.000 1.050 103 K CA 1.201 57.468 56.287 -0.033 0.000 0.942 103 K CB 0.161 32.526 32.500 -0.224 0.000 0.724 103 K HN 0.010 nan 8.250 nan 0.000 0.446 104 F N -0.346 119.668 119.950 0.108 0.000 2.680 104 F HA 0.337 4.864 4.527 0.000 0.000 0.290 104 F C 0.955 176.793 175.800 0.063 0.000 1.114 104 F CA 0.423 58.483 58.000 0.099 0.000 1.333 104 F CB 0.272 39.361 39.000 0.147 0.000 1.091 104 F HN 0.162 nan 8.300 nan 0.000 0.606 105 G N 0.896 109.843 108.800 0.245 0.000 2.692 105 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 105 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 105 G C 0.564 175.557 174.900 0.155 0.000 1.243 105 G CA -0.296 44.884 45.100 0.134 0.000 0.782 105 G HN 0.008 nan 8.290 nan 0.000 0.625 106 E N 0.187 120.442 120.200 0.092 0.000 2.045 106 E HA -0.247 4.103 4.350 0.000 0.000 0.212 106 E C 2.153 178.845 176.600 0.153 0.000 1.039 106 E CA 2.040 58.510 56.400 0.116 0.000 0.860 106 E CB -0.219 29.517 29.700 0.060 0.000 0.776 106 E HN 0.775 nan 8.360 nan 0.000 0.467 107 E N 0.646 120.895 120.200 0.081 0.000 2.049 107 E HA -0.252 4.098 4.350 0.000 0.000 0.198 107 E C 2.177 178.782 176.600 0.008 0.000 1.007 107 E CA 1.849 58.275 56.400 0.043 0.000 0.809 107 E CB -0.097 29.608 29.700 0.007 0.000 0.749 107 E HN 0.061 nan 8.360 nan 0.000 0.450 108 K N -0.533 119.851 120.400 -0.027 0.000 2.148 108 K HA -0.167 4.153 4.320 0.000 0.000 0.204 108 K C 2.009 178.534 176.600 -0.125 0.000 1.050 108 K CA 1.188 57.354 56.287 -0.201 0.000 0.942 108 K CB -0.279 32.053 32.500 -0.280 0.000 0.724 108 K HN 0.160 nan 8.250 nan 0.000 0.446 109 F N 2.077 122.038 119.950 0.018 0.000 2.113 109 F HA -0.134 4.393 4.527 0.000 0.000 0.297 109 F C 1.522 177.389 175.800 0.111 0.000 1.103 109 F CA 1.467 59.551 58.000 0.141 0.000 1.248 109 F CB -0.216 38.880 39.000 0.160 0.000 0.999 109 F HN 0.094 nan 8.300 nan 0.000 0.475 110 N N -0.142 118.685 118.700 0.211 0.000 2.520 110 N HA -0.093 4.647 4.740 0.000 0.000 0.185 110 N C 1.575 177.089 175.510 0.006 0.000 1.068 110 N CA 1.325 54.440 53.050 0.109 0.000 0.911 110 N CB -0.532 38.047 38.487 0.153 0.000 0.961 110 N HN 0.363 nan 8.380 nan 0.000 0.446 111 T N 0.106 114.626 114.554 -0.057 0.000 2.739 111 T HA -0.021 4.329 4.350 0.000 0.000 0.249 111 T C 1.235 175.933 174.700 -0.004 0.000 1.050 111 T CA 0.559 62.611 62.100 -0.079 0.000 1.165 111 T CB -0.353 68.381 68.868 -0.223 0.000 0.872 111 T HN 0.114 nan 8.240 nan 0.000 0.411 112 Y N 1.793 122.044 120.300 -0.082 0.000 2.736 112 Y HA 0.079 4.630 4.550 0.000 0.000 0.298 112 Y C 2.350 178.147 175.900 -0.171 0.000 1.156 112 Y CA 0.027 58.055 58.100 -0.120 0.000 1.384 112 Y CB -0.498 37.918 38.460 -0.074 0.000 0.976 112 Y HN 0.107 nan 8.280 nan 0.000 0.556 113 R N -0.943 119.537 120.500 -0.032 0.000 2.215 113 R HA 0.184 4.524 4.340 0.000 0.000 0.190 113 R C 1.404 177.709 176.300 0.008 0.000 0.968 113 R CA 0.372 56.445 56.100 -0.044 0.000 1.122 113 R CB 0.317 30.504 30.300 -0.188 0.000 1.151 113 R HN 0.184 nan 8.270 nan 0.000 0.582 114 R N 0.077 120.588 120.500 0.018 0.000 2.437 114 R HA 0.197 4.537 4.340 0.000 0.000 0.257 114 R C 0.599 176.936 176.300 0.061 0.000 0.927 114 R CA -0.090 56.040 56.100 0.051 0.000 1.078 114 R CB 1.068 31.410 30.300 0.070 0.000 1.161 114 R HN -0.074 nan 8.270 nan 0.000 0.529 115 S N -0.240 115.486 115.700 0.044 0.000 2.579 115 S HA -0.003 4.467 4.470 0.000 0.000 0.275 115 S C 0.665 175.318 174.600 0.087 0.000 1.345 115 S CA -0.538 57.702 58.200 0.067 0.000 1.031 115 S CB 0.580 63.806 63.200 0.043 0.000 0.892 115 S HN 0.297 nan 8.310 nan 0.000 0.529 116 F N 2.183 122.129 119.950 -0.007 0.000 2.317 116 F HA 0.161 4.688 4.527 0.000 0.000 0.293 116 F C 1.386 177.176 175.800 -0.016 0.000 1.085 116 F CA 1.418 59.411 58.000 -0.011 0.000 1.390 116 F CB 0.113 39.109 39.000 -0.006 0.000 1.077 116 F HN 0.743 nan 8.300 nan 0.000 0.517 117 D N -0.865 119.525 120.400 -0.017 0.000 2.500 117 D HA 0.148 4.789 4.640 0.000 0.000 0.217 117 D C -0.542 175.722 176.300 -0.059 0.000 1.159 117 D CA 0.286 54.227 54.000 -0.098 0.000 0.828 117 D CB -0.421 40.414 40.800 0.059 0.000 1.039 117 D HN 0.028 nan 8.370 nan 0.000 0.512 118 V N 3.066 122.964 119.914 -0.026 0.000 2.294 118 V HA 0.396 4.517 4.120 0.000 0.000 0.272 118 V C -2.142 173.947 176.094 -0.007 0.000 1.027 118 V CA -1.366 60.936 62.300 0.004 0.000 0.823 118 V CB 1.091 32.944 31.823 0.050 0.000 1.030 118 V HN 0.089 nan 8.190 nan 0.000 0.457 119 P HA 0.417 nan 4.420 nan 0.000 0.279 119 P C -2.757 174.403 177.300 -0.233 0.000 1.252 119 P CA -1.902 61.107 63.100 -0.152 0.000 0.811 119 P CB 0.885 32.480 31.700 -0.176 0.000 1.035 120 P HA 0.201 nan 4.420 nan 0.000 0.272 120 P C -2.369 174.627 177.300 -0.507 0.000 1.254 120 P CA -0.958 61.700 63.100 -0.737 0.000 0.795 120 P CB -1.314 30.115 31.700 -0.452 0.000 1.022 121 P HA 0.142 nan 4.420 nan 0.000 0.271 121 P C -2.277 174.933 177.300 -0.150 0.000 1.216 121 P CA -1.120 61.840 63.100 -0.233 0.000 0.776 121 P CB -0.775 30.845 31.700 -0.134 0.000 0.881 122 P HA 0.061 nan 4.420 nan 0.000 0.268 122 P C 0.053 177.327 177.300 -0.044 0.000 1.204 122 P CA 0.259 63.295 63.100 -0.106 0.000 0.768 122 P CB 0.613 32.242 31.700 -0.119 0.000 0.842 123 I N 2.254 122.823 120.570 -0.002 0.000 2.696 123 I HA 0.060 4.230 4.170 0.000 0.000 0.284 123 I C 0.794 176.930 176.117 0.033 0.000 1.129 123 I CA -0.119 61.216 61.300 0.059 0.000 1.410 123 I CB 0.367 38.455 38.000 0.148 0.000 1.399 123 I HN 0.339 nan 8.210 nan 0.000 0.579 124 D N 5.052 125.480 120.400 0.045 0.000 2.443 124 D HA 0.022 4.663 4.640 0.000 0.000 0.239 124 D C 0.710 177.023 176.300 0.021 0.000 1.136 124 D CA 0.406 54.421 54.000 0.025 0.000 0.879 124 D CB 1.714 42.532 40.800 0.030 0.000 1.195 124 D HN 0.731 nan 8.370 nan 0.000 0.443 125 A N 2.652 125.472 122.820 0.000 0.000 1.969 125 A HA -0.159 4.161 4.320 0.000 0.000 0.218 125 A C 1.964 179.549 177.584 0.000 0.000 1.169 125 A CA 1.763 53.797 52.037 -0.004 0.000 0.635 125 A CB -0.309 18.680 19.000 -0.019 0.000 0.810 125 A HN 0.593 nan 8.150 nan 0.000 0.445 126 S N -0.873 114.826 115.700 -0.003 0.000 2.593 126 S HA 0.190 4.660 4.470 0.000 0.000 0.217 126 S C 0.832 175.419 174.600 -0.022 0.000 0.966 126 S CA 0.421 58.614 58.200 -0.012 0.000 0.914 126 S CB -0.539 62.654 63.200 -0.012 0.000 0.776 126 S HN 0.388 nan 8.310 nan 0.000 0.523 127 S N 2.555 118.251 115.700 -0.007 0.000 2.579 127 S HA 0.258 4.729 4.470 0.000 0.000 0.275 127 S C -1.634 172.904 174.600 -0.103 0.000 1.345 127 S CA -1.067 57.117 58.200 -0.027 0.000 1.031 127 S CB 0.678 63.914 63.200 0.061 0.000 0.892 127 S HN 0.138 nan 8.310 nan 0.000 0.529 128 P HA 0.055 nan 4.420 nan 0.000 0.221 128 P C 0.033 177.117 177.300 -0.360 0.000 1.150 128 P CA 0.868 63.722 63.100 -0.409 0.000 0.800 128 P CB 0.054 31.339 31.700 -0.691 0.000 0.787 129 F N -0.914 119.099 119.950 0.106 0.000 2.696 129 F HA 0.224 4.751 4.527 0.000 0.000 0.296 129 F C 1.011 176.867 175.800 0.093 0.000 1.181 129 F CA -0.296 57.778 58.000 0.124 0.000 1.411 129 F CB -0.882 38.223 39.000 0.175 0.000 1.014 129 F HN -0.210 nan 8.300 nan 0.000 0.512 130 S N 0.217 116.011 115.700 0.158 0.000 2.429 130 S HA 0.283 4.753 4.470 0.000 0.000 0.302 130 S C 0.825 175.512 174.600 0.144 0.000 1.115 130 S CA -0.477 57.807 58.200 0.141 0.000 1.095 130 S CB 0.967 64.214 63.200 0.078 0.000 0.987 130 S HN 0.254 nan 8.310 nan 0.000 0.474 131 Q N 2.575 122.495 119.800 0.200 0.000 2.444 131 Q HA 0.213 4.553 4.340 0.000 0.000 0.206 131 Q C 0.312 176.428 176.000 0.193 0.000 0.948 131 Q CA 0.359 56.315 55.803 0.254 0.000 0.946 131 Q CB 0.102 29.100 28.738 0.433 0.000 1.027 131 Q HN 0.540 nan 8.270 nan 0.000 0.513 132 K N -0.141 120.319 120.400 0.100 0.000 2.401 132 K HA 0.171 4.491 4.320 0.000 0.000 0.278 132 K C 0.654 177.287 176.600 0.054 0.000 1.018 132 K CA 0.928 57.241 56.287 0.044 0.000 0.981 132 K CB 0.080 32.580 32.500 -0.001 0.000 0.933 132 K HN 0.385 nan 8.250 nan 0.000 0.477 133 G N 2.997 111.824 108.800 0.045 0.000 2.184 133 G HA2 -0.253 3.707 3.960 0.000 0.000 0.264 133 G HA3 -0.253 3.707 3.960 0.000 0.000 0.264 133 G C 0.062 174.988 174.900 0.044 0.000 0.975 133 G CA 0.339 45.456 45.100 0.029 0.000 0.642 133 G HN 0.789 nan 8.290 nan 0.000 0.536 134 D N 0.633 121.100 120.400 0.112 0.000 2.493 134 D HA 0.095 4.735 4.640 0.000 0.000 0.240 134 D C 1.393 177.692 176.300 -0.001 0.000 1.142 134 D CA 0.305 54.364 54.000 0.098 0.000 0.872 134 D CB 0.505 41.454 40.800 0.247 0.000 1.173 134 D HN 0.442 nan 8.370 nan 0.000 0.467 135 E N 3.567 123.720 120.200 -0.078 0.000 2.118 135 E HA -0.241 4.109 4.350 0.000 0.000 0.195 135 E C 1.745 178.208 176.600 -0.228 0.000 0.992 135 E CA 0.852 57.165 56.400 -0.145 0.000 0.804 135 E CB 0.126 29.751 29.700 -0.125 0.000 0.741 135 E HN 0.532 nan 8.360 nan 0.000 0.458 136 R N -0.693 119.611 120.500 -0.327 0.000 2.339 136 R HA -0.113 4.227 4.340 0.000 0.000 0.199 136 R C 0.373 176.332 176.300 -0.569 0.000 1.018 136 R CA 0.920 56.733 56.100 -0.480 0.000 1.036 136 R CB -0.126 29.805 30.300 -0.615 0.000 0.899 136 R HN 0.234 nan 8.270 nan 0.000 0.473 137 Y N 1.063 121.325 120.300 -0.065 0.000 2.588 137 Y HA 0.218 4.768 4.550 0.000 0.000 0.247 137 Y C 1.375 177.213 175.900 -0.103 0.000 1.157 137 Y CA -0.845 57.215 58.100 -0.067 0.000 1.215 137 Y CB 0.628 39.057 38.460 -0.052 0.000 1.245 137 Y HN 0.095 nan 8.280 nan 0.000 0.534 138 K N -0.773 119.567 120.400 -0.100 0.000 2.360 138 K HA -0.137 4.183 4.320 0.000 0.000 0.201 138 K C -0.087 176.413 176.600 -0.167 0.000 1.046 138 K CA 1.590 57.759 56.287 -0.197 0.000 0.945 138 K CB -0.311 31.976 32.500 -0.356 0.000 0.750 138 K HN 0.197 nan 8.250 nan 0.000 0.464 139 Y N 1.106 121.430 120.300 0.040 0.000 2.708 139 Y HA 0.315 4.865 4.550 0.000 0.000 0.287 139 Y C -0.294 175.641 175.900 0.058 0.000 1.145 139 Y CA -1.183 56.943 58.100 0.044 0.000 1.249 139 Y CB 0.585 39.073 38.460 0.047 0.000 1.152 139 Y HN -0.195 nan 8.280 nan 0.000 0.532 140 V N -0.077 119.928 119.914 0.151 0.000 2.680 140 V HA 0.173 4.293 4.120 0.000 0.000 0.309 140 V C -0.317 175.786 176.094 0.014 0.000 1.052 140 V CA -1.508 60.839 62.300 0.079 0.000 0.908 140 V CB 2.120 33.913 31.823 -0.049 0.000 1.001 140 V HN 0.013 nan 8.190 nan 0.000 0.431 141 D N 5.585 125.997 120.400 0.020 0.000 2.554 141 D HA 0.021 4.661 4.640 0.000 0.000 0.251 141 D C -1.459 174.803 176.300 -0.063 0.000 1.213 141 D CA -0.855 53.144 54.000 -0.001 0.000 0.900 141 D CB 1.341 42.152 40.800 0.018 0.000 1.135 141 D HN 0.218 nan 8.370 nan 0.000 0.522 142 P HA -0.202 nan 4.420 nan 0.000 0.216 142 P C 0.853 178.090 177.300 -0.105 0.000 1.154 142 P CA 1.190 64.246 63.100 -0.074 0.000 0.865 142 P CB 0.091 31.765 31.700 -0.042 0.000 0.789 143 N N -0.824 117.830 118.700 -0.077 0.000 2.443 143 N HA -0.094 4.646 4.740 0.000 0.000 0.184 143 N C 1.635 177.084 175.510 -0.102 0.000 1.037 143 N CA 0.749 53.752 53.050 -0.079 0.000 0.896 143 N CB -0.494 37.966 38.487 -0.045 0.000 0.959 143 N HN 0.107 nan 8.380 nan 0.000 0.442 144 V N 1.130 120.970 119.914 -0.124 0.000 2.878 144 V HA 0.028 4.148 4.120 0.000 0.000 0.250 144 V C 0.352 176.284 176.094 -0.269 0.000 1.075 144 V CA 0.278 62.499 62.300 -0.131 0.000 1.096 144 V CB -0.076 31.721 31.823 -0.044 0.000 0.724 144 V HN 0.021 nan 8.190 nan 0.000 0.467 145 L N 3.887 124.877 121.223 -0.389 0.000 2.534 145 L HA 0.243 4.584 4.340 0.000 0.000 0.271 145 L C -1.548 175.052 176.870 -0.450 0.000 1.178 145 L CA -1.388 53.151 54.840 -0.502 0.000 0.907 145 L CB -0.499 41.299 42.059 -0.436 0.000 1.164 145 L HN 0.260 nan 8.230 nan 0.000 0.482 146 P HA 0.101 nan 4.420 nan 0.000 0.272 146 P C -0.204 176.561 177.300 -0.892 0.000 1.240 146 P CA -0.210 62.508 63.100 -0.636 0.000 0.791 146 P CB 1.279 32.578 31.700 -0.669 0.000 0.978 147 E N -1.317 118.412 120.200 -0.785 0.000 2.676 147 E HA 0.171 4.521 4.350 0.000 0.000 0.222 147 E C -0.159 176.054 176.600 -0.645 0.000 0.968 147 E CA 0.038 55.997 56.400 -0.736 0.000 1.090 147 E CB 0.969 30.461 29.700 -0.346 0.000 1.066 147 E HN 0.471 nan 8.360 nan 0.000 0.496 148 T N -0.031 114.119 114.554 -0.674 0.000 2.983 148 T HA 0.179 4.530 4.350 0.000 0.000 0.357 148 T C -2.096 172.404 174.700 -0.332 0.000 1.830 148 T CA -0.554 61.346 62.100 -0.334 0.000 1.080 148 T CB 1.600 70.331 68.868 -0.229 0.000 1.675 148 T HN -0.001 nan 8.240 nan 0.000 0.497 149 E N 0.727 120.778 120.200 -0.247 0.000 2.392 149 E HA 0.619 4.969 4.350 0.000 0.000 0.279 149 E C -1.125 175.334 176.600 -0.236 0.000 0.964 149 E CA -0.844 55.422 56.400 -0.223 0.000 0.777 149 E CB 2.279 31.874 29.700 -0.174 0.000 1.249 149 E HN 0.741 nan 8.360 nan 0.000 0.449 150 S N 1.030 116.599 115.700 -0.217 0.000 2.726 150 S HA 0.423 4.894 4.470 0.000 0.000 0.308 150 S C 0.835 175.269 174.600 -0.277 0.000 1.115 150 S CA -0.879 57.172 58.200 -0.249 0.000 0.965 150 S CB 1.019 64.077 63.200 -0.237 0.000 1.145 150 S HN 0.614 nan 8.310 nan 0.000 0.532 151 L N 0.431 121.444 121.223 -0.351 0.000 2.093 151 L HA -0.026 4.314 4.340 0.000 0.000 0.208 151 L C 2.785 179.349 176.870 -0.511 0.000 1.085 151 L CA 1.767 56.389 54.840 -0.364 0.000 0.755 151 L CB -1.017 40.843 42.059 -0.332 0.000 0.904 151 L HN 0.991 nan 8.230 nan 0.000 0.435 152 A N -0.109 122.199 122.820 -0.852 0.000 1.865 152 A HA -0.256 4.064 4.320 0.000 0.000 0.217 152 A C 2.015 179.438 177.584 -0.268 0.000 1.191 152 A CA 1.582 53.199 52.037 -0.701 0.000 0.623 152 A CB -0.757 17.886 19.000 -0.596 0.000 0.826 152 A HN 0.363 nan 8.150 nan 0.000 0.444 153 L N -0.452 120.638 121.223 -0.221 0.000 2.127 153 L HA -0.128 4.212 4.340 0.000 0.000 0.211 153 L C 2.592 179.422 176.870 -0.067 0.000 1.089 153 L CA 1.300 56.071 54.840 -0.116 0.000 0.757 153 L CB -0.929 41.058 42.059 -0.121 0.000 0.899 153 L HN 0.218 nan 8.230 nan 0.000 0.434 154 V N -0.431 119.430 119.914 -0.087 0.000 2.307 154 V HA -0.266 3.854 4.120 0.000 0.000 0.245 154 V C 2.372 178.440 176.094 -0.043 0.000 1.045 154 V CA 1.675 63.955 62.300 -0.034 0.000 1.024 154 V CB -0.245 31.558 31.823 -0.033 0.000 0.651 154 V HN 0.319 nan 8.190 nan 0.000 0.449 155 I N 0.025 120.562 120.570 -0.055 0.000 2.286 155 I HA -0.215 3.955 4.170 0.000 0.000 0.248 155 I C 2.187 178.294 176.117 -0.017 0.000 1.115 155 I CA 1.408 62.691 61.300 -0.029 0.000 1.392 155 I CB -0.589 37.428 38.000 0.028 0.000 1.065 155 I HN 0.307 nan 8.210 nan 0.000 0.418 156 D N 1.203 121.599 120.400 -0.008 0.000 2.144 156 D HA -0.184 4.456 4.640 0.000 0.000 0.199 156 D C 2.241 178.545 176.300 0.008 0.000 0.984 156 D CA 1.371 55.378 54.000 0.012 0.000 0.834 156 D CB -0.134 40.675 40.800 0.014 0.000 0.955 156 D HN 0.467 nan 8.370 nan 0.000 0.465 157 R N 0.342 120.837 120.500 -0.009 0.000 2.161 157 R HA 0.133 4.473 4.340 0.000 0.000 0.213 157 R C 2.193 178.386 176.300 -0.179 0.000 1.055 157 R CA 0.517 56.586 56.100 -0.051 0.000 0.996 157 R CB -0.857 29.447 30.300 0.006 0.000 0.901 157 R HN 0.208 nan 8.270 nan 0.000 0.456 158 L N 0.144 121.284 121.223 -0.138 0.000 2.131 158 L HA 0.145 4.485 4.340 0.000 0.000 0.206 158 L C 1.947 178.787 176.870 -0.050 0.000 1.087 158 L CA 0.937 55.693 54.840 -0.139 0.000 0.767 158 L CB -0.108 41.882 42.059 -0.116 0.000 0.917 158 L HN 0.238 nan 8.230 nan 0.000 0.441 159 L N 0.203 121.397 121.223 -0.047 0.000 2.043 159 L HA -0.201 4.139 4.340 0.000 0.000 0.212 159 L C -0.192 176.712 176.870 0.056 0.000 1.075 159 L CA 1.678 56.508 54.840 -0.016 0.000 0.752 159 L CB -1.870 40.172 42.059 -0.029 0.000 0.891 159 L HN 0.275 nan 8.230 nan 0.000 0.432 160 P HA -0.246 nan 4.420 nan 0.000 0.215 160 P C 1.383 178.705 177.300 0.036 0.000 1.157 160 P CA 1.462 64.585 63.100 0.038 0.000 0.874 160 P CB -0.099 31.628 31.700 0.045 0.000 0.790 161 Y N -0.788 119.462 120.300 -0.084 0.000 2.181 161 Y HA -0.203 4.348 4.550 0.000 0.000 0.288 161 Y C 2.316 178.141 175.900 -0.125 0.000 1.146 161 Y CA 1.453 59.484 58.100 -0.115 0.000 1.164 161 Y CB -0.863 37.499 38.460 -0.163 0.000 0.982 161 Y HN 0.088 nan 8.280 nan 0.000 0.515 162 W N 1.189 122.373 121.300 -0.193 0.000 2.402 162 W HA -0.174 4.486 4.660 0.000 0.000 0.286 162 W C 1.495 177.850 176.519 -0.273 0.000 1.221 162 W CA 1.806 58.981 57.345 -0.284 0.000 1.257 162 W CB -0.295 29.017 29.460 -0.247 0.000 1.120 162 W HN 0.271 nan 8.180 nan 0.000 0.551 163 Q N 0.273 119.903 119.800 -0.282 0.000 2.049 163 Q HA -0.160 4.180 4.340 0.000 0.000 0.198 163 Q C 1.737 177.542 176.000 -0.326 0.000 0.971 163 Q CA 1.858 57.469 55.803 -0.321 0.000 0.833 163 Q CB -0.204 28.485 28.738 -0.082 0.000 0.896 163 Q HN 0.107 nan 8.270 nan 0.000 0.434 164 D N -0.314 119.927 120.400 -0.266 0.000 2.154 164 D HA -0.066 4.574 4.640 0.000 0.000 0.211 164 D C 2.033 178.145 176.300 -0.313 0.000 0.977 164 D CA 0.890 54.750 54.000 -0.234 0.000 0.869 164 D CB -0.114 40.593 40.800 -0.156 0.000 1.022 164 D HN -0.028 nan 8.370 nan 0.000 0.461 165 V N 0.993 120.638 119.914 -0.448 0.000 2.273 165 V HA -0.109 4.012 4.120 0.000 0.000 0.242 165 V C 2.481 178.243 176.094 -0.553 0.000 1.035 165 V CA 1.072 63.057 62.300 -0.525 0.000 1.013 165 V CB -0.428 30.881 31.823 -0.858 0.000 0.652 165 V HN 0.148 nan 8.190 nan 0.000 0.452 166 I N 0.840 120.924 120.570 -0.809 0.000 2.252 166 I HA -0.179 3.991 4.170 0.000 0.000 0.245 166 I C 2.669 178.427 176.117 -0.597 0.000 1.102 166 I CA 1.400 62.244 61.300 -0.760 0.000 1.385 166 I CB -0.622 36.941 38.000 -0.728 0.000 1.064 166 I HN 0.277 nan 8.210 nan 0.000 0.414 167 A N 0.656 123.025 122.820 -0.751 0.000 2.024 167 A HA -0.261 4.059 4.320 0.000 0.000 0.220 167 A C 2.342 179.707 177.584 -0.365 0.000 1.164 167 A CA 1.769 53.405 52.037 -0.667 0.000 0.643 167 A CB -0.521 18.075 19.000 -0.672 0.000 0.806 167 A HN 0.365 nan 8.150 nan 0.000 0.451 168 K N -0.509 119.717 120.400 -0.289 0.000 2.097 168 K HA -0.151 4.169 4.320 0.000 0.000 0.205 168 K C 1.135 177.668 176.600 -0.111 0.000 1.050 168 K CA 1.547 57.733 56.287 -0.169 0.000 0.938 168 K CB -0.072 32.347 32.500 -0.135 0.000 0.718 168 K HN 0.398 nan 8.250 nan 0.000 0.442 169 D N 0.414 120.760 120.400 -0.090 0.000 2.162 169 D HA -0.114 4.526 4.640 0.000 0.000 0.203 169 D C 1.886 178.160 176.300 -0.044 0.000 0.967 169 D CA 0.568 54.554 54.000 -0.024 0.000 0.840 169 D CB 0.066 40.905 40.800 0.065 0.000 0.972 169 D HN 0.096 nan 8.370 nan 0.000 0.482 170 L N 0.799 121.961 121.223 -0.101 0.000 1.994 170 L HA -0.104 4.237 4.340 0.000 0.000 0.208 170 L C 2.552 179.380 176.870 -0.070 0.000 1.071 170 L CA 1.180 55.969 54.840 -0.086 0.000 0.745 170 L CB -1.340 40.624 42.059 -0.157 0.000 0.892 170 L HN 0.098 nan 8.230 nan 0.000 0.431 171 L N -1.026 120.134 121.223 -0.106 0.000 2.265 171 L HA -0.160 4.180 4.340 0.000 0.000 0.215 171 L C 1.967 178.809 176.870 -0.047 0.000 1.117 171 L CA 0.568 55.362 54.840 -0.077 0.000 0.782 171 L CB -0.359 41.639 42.059 -0.101 0.000 0.914 171 L HN 0.163 nan 8.230 nan 0.000 0.441 172 S N -0.410 115.264 115.700 -0.042 0.000 2.671 172 S HA 0.182 4.652 4.470 0.000 0.000 0.220 172 S C 1.436 176.034 174.600 -0.004 0.000 0.951 172 S CA 0.602 58.790 58.200 -0.021 0.000 0.932 172 S CB 0.209 63.398 63.200 -0.018 0.000 0.777 172 S HN 0.648 nan 8.310 nan 0.000 0.508 173 G N 1.696 110.495 108.800 -0.002 0.000 2.162 173 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 173 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 173 G C -0.055 174.863 174.900 0.029 0.000 0.976 173 G CA 0.151 45.260 45.100 0.016 0.000 0.655 173 G HN 0.476 nan 8.290 nan 0.000 0.533 174 K N 0.740 121.155 120.400 0.025 0.000 2.174 174 K HA 0.496 4.816 4.320 0.000 0.000 0.275 174 K C 0.204 176.832 176.600 0.047 0.000 1.015 174 K CA -0.185 56.125 56.287 0.038 0.000 0.933 174 K CB 0.894 33.414 32.500 0.033 0.000 1.025 174 K HN 0.065 nan 8.250 nan 0.000 0.463 175 T N 2.483 117.071 114.554 0.058 0.000 2.727 175 T HA 0.161 4.511 4.350 0.000 0.000 0.295 175 T C -0.086 174.651 174.700 0.063 0.000 0.915 175 T CA -0.574 61.565 62.100 0.065 0.000 1.066 175 T CB 0.183 69.095 68.868 0.073 0.000 0.891 175 T HN 0.153 nan 8.240 nan 0.000 0.516 176 V N 5.237 125.203 119.914 0.087 0.000 2.539 176 V HA 0.526 4.647 4.120 0.000 0.000 0.292 176 V C 0.112 176.276 176.094 0.117 0.000 1.045 176 V CA -0.923 61.452 62.300 0.126 0.000 0.945 176 V CB 1.563 33.497 31.823 0.186 0.000 0.993 176 V HN 0.865 nan 8.190 nan 0.000 0.464 177 M N 5.562 125.230 119.600 0.113 0.000 2.321 177 M HA 0.665 5.145 4.480 0.000 0.000 0.315 177 M C -1.749 174.631 176.300 0.133 0.000 1.052 177 M CA -0.384 54.966 55.300 0.082 0.000 0.936 177 M CB 1.531 34.142 32.600 0.019 0.000 1.639 177 M HN 0.568 nan 8.290 nan 0.000 0.433 178 I N 4.270 124.909 120.570 0.115 0.000 2.436 178 I HA 0.543 4.713 4.170 0.000 0.000 0.289 178 I C -0.406 175.740 176.117 0.050 0.000 1.010 178 I CA -0.764 60.610 61.300 0.124 0.000 1.098 178 I CB 2.103 40.178 38.000 0.124 0.000 1.266 178 I HN 0.828 nan 8.210 nan 0.000 0.434 179 A N 5.488 128.323 122.820 0.024 0.000 2.412 179 A HA 0.861 5.181 4.320 0.000 0.000 0.334 179 A C -0.024 177.497 177.584 -0.104 0.000 1.419 179 A CA -0.180 51.843 52.037 -0.024 0.000 0.930 179 A CB 0.314 19.298 19.000 -0.026 0.000 1.149 179 A HN 0.839 nan 8.150 nan 0.000 0.515 180 A N 2.198 124.938 122.820 -0.133 0.000 3.458 180 A HA 0.930 5.250 4.320 0.000 0.000 0.205 180 A C -0.083 177.288 177.584 -0.354 0.000 1.060 180 A CA -0.526 51.322 52.037 -0.316 0.000 0.829 180 A CB 0.644 19.564 19.000 -0.133 0.000 1.419 180 A HN 0.780 nan 8.150 nan 0.000 0.644 181 H N -2.011 117.136 119.070 0.127 0.000 2.858 181 H HA 0.451 5.008 4.556 0.000 0.000 0.318 181 H C 1.505 176.859 175.328 0.042 0.000 1.419 181 H CA -0.129 55.990 56.048 0.119 0.000 1.373 181 H CB 0.523 30.401 29.762 0.193 0.000 1.915 181 H HN 0.759 nan 8.280 nan 0.000 0.704 182 G N 0.403 109.303 108.800 0.167 0.000 2.587 182 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 182 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 182 G C 1.289 176.255 174.900 0.111 0.000 1.240 182 G CA 0.772 45.935 45.100 0.106 0.000 0.794 182 G HN 0.517 nan 8.290 nan 0.000 0.580 183 N N 0.973 119.748 118.700 0.125 0.000 2.043 183 N HA -0.165 4.576 4.740 0.000 0.000 0.193 183 N C 2.758 178.309 175.510 0.069 0.000 1.037 183 N CA 2.002 55.102 53.050 0.083 0.000 0.851 183 N CB -0.614 37.909 38.487 0.060 0.000 1.027 183 N HN 0.449 nan 8.380 nan 0.000 0.422 184 S N 1.062 116.822 115.700 0.100 0.000 2.383 184 S HA -0.067 4.403 4.470 0.000 0.000 0.229 184 S C 2.225 176.832 174.600 0.011 0.000 1.030 184 S CA 0.789 59.023 58.200 0.056 0.000 1.002 184 S CB -0.703 62.550 63.200 0.087 0.000 0.829 184 S HN 0.238 nan 8.310 nan 0.000 0.467 185 L N 0.704 121.946 121.223 0.032 0.000 2.109 185 L HA 0.064 4.404 4.340 0.000 0.000 0.207 185 L C 3.127 180.001 176.870 0.006 0.000 1.086 185 L CA 1.108 55.951 54.840 0.006 0.000 0.760 185 L CB -0.314 41.761 42.059 0.027 0.000 0.910 185 L HN 0.278 nan 8.230 nan 0.000 0.437 186 R N -0.346 120.177 120.500 0.037 0.000 2.090 186 R HA -0.046 4.294 4.340 0.000 0.000 0.228 186 R C 2.348 178.667 176.300 0.032 0.000 1.110 186 R CA 1.057 57.187 56.100 0.050 0.000 0.973 186 R CB -0.646 29.697 30.300 0.073 0.000 0.869 186 R HN 0.375 nan 8.270 nan 0.000 0.440 187 G N 1.533 110.345 108.800 0.021 0.000 2.450 187 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 187 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 187 G C 1.348 176.225 174.900 -0.039 0.000 1.130 187 G CA 0.445 45.556 45.100 0.018 0.000 0.760 187 G HN 0.180 nan 8.290 nan 0.000 0.557 188 L N 0.588 121.738 121.223 -0.121 0.000 2.131 188 L HA 0.134 4.474 4.340 0.000 0.000 0.206 188 L C 2.791 179.501 176.870 -0.266 0.000 1.087 188 L CA 1.137 55.807 54.840 -0.283 0.000 0.767 188 L CB -0.201 41.634 42.059 -0.372 0.000 0.917 188 L HN 0.048 nan 8.230 nan 0.000 0.441 189 V N -0.028 119.801 119.914 -0.141 0.000 2.515 189 V HA -0.249 3.871 4.120 0.000 0.000 0.250 189 V C 2.584 178.656 176.094 -0.038 0.000 1.058 189 V CA 1.850 64.104 62.300 -0.076 0.000 1.064 189 V CB -0.794 31.089 31.823 0.099 0.000 0.675 189 V HN 0.506 nan 8.190 nan 0.000 0.461 190 K N 0.260 120.655 120.400 -0.009 0.000 1.985 190 K HA -0.291 4.029 4.320 0.000 0.000 0.210 190 K C 2.274 178.857 176.600 -0.028 0.000 1.047 190 K CA 2.265 58.556 56.287 0.007 0.000 0.932 190 K CB -0.376 32.158 32.500 0.057 0.000 0.716 190 K HN 0.619 nan 8.250 nan 0.000 0.439 191 H N 0.474 119.466 119.070 -0.129 0.000 2.319 191 H HA -0.150 4.406 4.556 0.000 0.000 0.297 191 H C 2.008 177.231 175.328 -0.175 0.000 1.097 191 H CA 2.438 58.392 56.048 -0.157 0.000 1.285 191 H CB -0.171 29.441 29.762 -0.250 0.000 1.368 191 H HN 0.175 nan 8.280 nan 0.000 0.495 192 L N -0.017 121.126 121.223 -0.134 0.000 1.994 192 L HA -0.138 4.202 4.340 0.000 0.000 0.208 192 L C 2.143 178.938 176.870 -0.124 0.000 1.071 192 L CA 1.842 56.571 54.840 -0.186 0.000 0.745 192 L CB -0.313 41.494 42.059 -0.420 0.000 0.892 192 L HN 0.403 nan 8.230 nan 0.000 0.431 193 E N -0.382 119.776 120.200 -0.071 0.000 2.489 193 E HA 0.058 4.408 4.350 0.000 0.000 0.193 193 E C 1.225 177.803 176.600 -0.037 0.000 1.057 193 E CA 0.429 56.823 56.400 -0.010 0.000 0.866 193 E CB 0.215 29.951 29.700 0.060 0.000 0.916 193 E HN 0.544 nan 8.360 nan 0.000 0.500 194 G N 2.011 110.760 108.800 -0.086 0.000 2.168 194 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 194 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 194 G C 0.328 175.186 174.900 -0.070 0.000 0.997 194 G CA 0.062 45.107 45.100 -0.091 0.000 0.708 194 G HN 0.283 nan 8.290 nan 0.000 0.520 195 I N 2.051 122.589 120.570 -0.054 0.000 2.741 195 I HA 0.182 4.352 4.170 0.000 0.000 0.288 195 I C 1.541 177.603 176.117 -0.091 0.000 1.192 195 I CA 0.572 61.843 61.300 -0.049 0.000 1.426 195 I CB 0.547 38.535 38.000 -0.020 0.000 1.367 195 I HN 0.428 nan 8.210 nan 0.000 0.563 196 S N 4.032 119.670 115.700 -0.103 0.000 2.600 196 S HA 0.060 4.530 4.470 0.000 0.000 0.265 196 S C 0.859 175.304 174.600 -0.258 0.000 1.325 196 S CA -0.695 57.408 58.200 -0.161 0.000 1.002 196 S CB 1.072 64.197 63.200 -0.124 0.000 0.921 196 S HN 0.603 nan 8.310 nan 0.000 0.554 197 D N 1.583 121.724 120.400 -0.433 0.000 2.190 197 D HA -0.104 4.536 4.640 0.000 0.000 0.200 197 D C 2.073 178.150 176.300 -0.372 0.000 0.992 197 D CA 1.752 55.283 54.000 -0.781 0.000 0.854 197 D CB -0.764 39.476 40.800 -0.934 0.000 0.936 197 D HN 0.700 nan 8.370 nan 0.000 0.462 198 A N 1.013 123.708 122.820 -0.208 0.000 1.872 198 A HA -0.128 4.193 4.320 0.000 0.000 0.214 198 A C 1.723 179.274 177.584 -0.054 0.000 1.187 198 A CA 1.187 53.166 52.037 -0.097 0.000 0.614 198 A CB -0.127 18.829 19.000 -0.073 0.000 0.826 198 A HN 0.034 nan 8.150 nan 0.000 0.442 199 D N -0.665 119.700 120.400 -0.058 0.000 2.349 199 D HA 0.033 4.673 4.640 0.000 0.000 0.224 199 D C 1.304 177.603 176.300 -0.002 0.000 1.029 199 D CA 0.186 54.173 54.000 -0.023 0.000 0.879 199 D CB 0.230 41.017 40.800 -0.022 0.000 0.906 199 D HN 0.361 nan 8.370 nan 0.000 0.528 200 I N 1.581 122.149 120.570 -0.004 0.000 2.353 200 I HA -0.132 4.039 4.170 0.000 0.000 0.248 200 I C 2.284 178.447 176.117 0.077 0.000 1.119 200 I CA 0.617 61.945 61.300 0.046 0.000 1.417 200 I CB -0.187 37.865 38.000 0.087 0.000 1.078 200 I HN -0.122 nan 8.210 nan 0.000 0.421 201 A N 0.160 123.027 122.820 0.079 0.000 1.978 201 A HA -0.245 4.076 4.320 0.000 0.000 0.220 201 A C 2.256 179.880 177.584 0.068 0.000 1.170 201 A CA 1.695 53.781 52.037 0.082 0.000 0.636 201 A CB -0.636 18.410 19.000 0.077 0.000 0.810 201 A HN 0.462 nan 8.150 nan 0.000 0.448 202 K N -1.270 119.162 120.400 0.053 0.000 2.283 202 K HA 0.004 4.324 4.320 0.000 0.000 0.202 202 K C 0.232 176.862 176.600 0.050 0.000 1.048 202 K CA 0.224 56.539 56.287 0.046 0.000 0.948 202 K CB -0.349 32.171 32.500 0.034 0.000 0.742 202 K HN 0.435 nan 8.250 nan 0.000 0.458 203 L N 1.883 123.141 121.223 0.059 0.000 2.305 203 L HA 0.193 4.533 4.340 0.000 0.000 0.281 203 L C -0.699 176.214 176.870 0.072 0.000 1.085 203 L CA -0.138 54.742 54.840 0.066 0.000 0.813 203 L CB 0.731 42.834 42.059 0.074 0.000 1.157 203 L HN -0.049 nan 8.230 nan 0.000 0.436 204 N N 4.475 123.216 118.700 0.068 0.000 2.258 204 N HA 0.533 5.273 4.740 0.000 0.000 0.299 204 N C -1.563 173.996 175.510 0.082 0.000 1.047 204 N CA -0.490 52.599 53.050 0.065 0.000 0.814 204 N CB 1.373 39.885 38.487 0.042 0.000 1.413 204 N HN 0.589 nan 8.380 nan 0.000 0.478 205 I N 3.831 124.458 120.570 0.096 0.000 2.355 205 I HA 0.388 4.558 4.170 0.000 0.000 0.288 205 I C -1.978 174.191 176.117 0.086 0.000 0.999 205 I CA -2.086 59.305 61.300 0.151 0.000 1.163 205 I CB 1.838 39.931 38.000 0.156 0.000 1.316 205 I HN 0.411 nan 8.210 nan 0.000 0.454 206 P HA 0.081 nan 4.420 nan 0.000 0.271 206 P C -0.106 177.215 177.300 0.036 0.000 1.218 206 P CA -0.142 62.945 63.100 -0.021 0.000 0.780 206 P CB 0.664 32.273 31.700 -0.151 0.000 0.901 207 T N -2.592 111.969 114.554 0.011 0.000 2.828 207 T HA 0.387 4.737 4.350 0.000 0.000 0.290 207 T C 1.298 176.018 174.700 0.034 0.000 1.019 207 T CA 0.270 62.379 62.100 0.016 0.000 1.031 207 T CB -0.188 68.679 68.868 -0.002 0.000 1.001 207 T HN 0.767 nan 8.240 nan 0.000 0.531 208 G N 0.901 109.728 108.800 0.045 0.000 2.244 208 G HA2 -0.221 3.739 3.960 0.000 0.000 0.274 208 G HA3 -0.221 3.739 3.960 0.000 0.000 0.274 208 G C 0.076 175.008 174.900 0.054 0.000 1.002 208 G CA 0.671 45.800 45.100 0.048 0.000 0.740 208 G HN 0.975 nan 8.290 nan 0.000 0.516 209 I N 0.240 120.860 120.570 0.084 0.000 2.439 209 I HA 0.284 4.455 4.170 0.000 0.000 0.283 209 I C -2.516 173.698 176.117 0.161 0.000 1.023 209 I CA -2.499 58.880 61.300 0.131 0.000 1.100 209 I CB 2.490 40.582 38.000 0.153 0.000 1.238 209 I HN -0.218 nan 8.210 nan 0.000 0.445 210 P HA 0.144 nan 4.420 nan 0.000 0.271 210 P C -0.697 176.496 177.300 -0.178 0.000 1.233 210 P CA -0.016 63.065 63.100 -0.033 0.000 0.764 210 P CB 0.594 32.267 31.700 -0.043 0.000 0.825 211 L N 5.116 126.137 121.223 -0.337 0.000 2.265 211 L HA 0.367 4.707 4.340 0.000 0.000 0.289 211 L C -0.657 175.875 176.870 -0.564 0.000 1.033 211 L CA -0.746 53.646 54.840 -0.747 0.000 0.814 211 L CB 0.949 42.532 42.059 -0.794 0.000 1.203 211 L HN 0.070 nan 8.230 nan 0.000 0.423 212 V N 5.158 124.599 119.914 -0.788 0.000 2.483 212 V HA 0.444 4.564 4.120 0.000 0.000 0.295 212 V C -0.536 175.110 176.094 -0.746 0.000 1.035 212 V CA -0.432 61.481 62.300 -0.646 0.000 0.896 212 V CB 1.796 33.199 31.823 -0.700 0.000 0.986 212 V HN 0.441 nan 8.190 nan 0.000 0.447 213 F N 1.718 121.514 119.950 -0.256 0.000 2.507 213 F HA 0.479 5.006 4.527 0.000 0.000 0.325 213 F C 0.507 176.312 175.800 0.007 0.000 1.116 213 F CA -0.557 57.380 58.000 -0.104 0.000 0.930 213 F CB 1.942 40.908 39.000 -0.057 0.000 1.146 213 F HN 0.432 nan 8.300 nan 0.000 0.447 214 E N 4.791 125.153 120.200 0.271 0.000 2.070 214 E HA 0.356 4.706 4.350 0.000 0.000 0.261 214 E C -0.660 176.050 176.600 0.183 0.000 0.926 214 E CA -0.286 56.239 56.400 0.209 0.000 0.760 214 E CB 0.961 30.781 29.700 0.199 0.000 1.133 214 E HN 0.487 nan 8.360 nan 0.000 0.420 215 L N 1.979 123.299 121.223 0.161 0.000 2.490 215 L HA 0.333 4.674 4.340 0.000 0.000 0.245 215 L C 0.623 177.547 176.870 0.091 0.000 1.185 215 L CA -0.533 54.383 54.840 0.127 0.000 0.813 215 L CB 0.334 42.468 42.059 0.125 0.000 1.233 215 L HN 0.496 nan 8.230 nan 0.000 0.489 216 D N -1.549 118.895 120.400 0.073 0.000 2.727 216 D HA 0.066 4.706 4.640 0.000 0.000 0.264 216 D C 0.498 176.820 176.300 0.036 0.000 1.101 216 D CA -0.572 53.459 54.000 0.051 0.000 1.122 216 D CB 0.244 41.072 40.800 0.047 0.000 1.390 216 D HN 0.596 nan 8.370 nan 0.000 0.606 217 E N -0.089 120.126 120.200 0.024 0.000 2.267 217 E HA -0.218 4.132 4.350 0.000 0.000 0.197 217 E C 0.073 176.677 176.600 0.007 0.000 0.998 217 E CA 0.996 57.403 56.400 0.010 0.000 0.830 217 E CB -0.417 29.287 29.700 0.007 0.000 0.751 217 E HN 0.381 nan 8.360 nan 0.000 0.491 218 N N 0.399 119.112 118.700 0.021 0.000 2.230 218 N HA 0.066 4.806 4.740 0.000 0.000 0.202 218 N C 0.133 175.674 175.510 0.051 0.000 1.119 218 N CA -0.006 53.060 53.050 0.026 0.000 0.851 218 N CB 0.560 39.064 38.487 0.028 0.000 0.990 218 N HN 0.025 nan 8.380 nan 0.000 0.497 219 L N -0.449 120.807 121.223 0.055 0.000 4.696 219 L HA -0.235 4.106 4.340 0.000 0.000 0.425 219 L C -0.238 176.713 176.870 0.135 0.000 1.115 219 L CA 1.250 56.155 54.840 0.107 0.000 0.996 219 L CB -1.308 40.831 42.059 0.133 0.000 2.077 219 L HN 0.066 nan 8.230 nan 0.000 0.792 220 K N 0.329 120.782 120.400 0.088 0.000 2.130 220 K HA 0.550 4.870 4.320 0.000 0.000 0.268 220 K C -2.072 174.574 176.600 0.077 0.000 0.983 220 K CA -2.171 54.157 56.287 0.068 0.000 0.893 220 K CB 0.715 33.241 32.500 0.044 0.000 1.066 220 K HN -0.185 nan 8.250 nan 0.000 0.450 221 P HA -0.000 nan 4.420 nan 0.000 0.263 221 P C 0.105 177.467 177.300 0.103 0.000 1.175 221 P CA 0.504 63.682 63.100 0.130 0.000 0.761 221 P CB 0.615 32.414 31.700 0.166 0.000 0.794 222 S N 2.074 117.840 115.700 0.111 0.000 2.355 222 S HA -0.001 4.469 4.470 0.000 0.000 0.216 222 S C 0.678 175.325 174.600 0.078 0.000 1.037 222 S CA 0.863 59.112 58.200 0.082 0.000 0.955 222 S CB -0.191 63.057 63.200 0.080 0.000 0.877 222 S HN 0.557 nan 8.310 nan 0.000 0.488 223 K N 1.667 122.126 120.400 0.098 0.000 2.352 223 K HA 0.548 4.868 4.320 0.000 0.000 0.240 223 K C -3.254 173.414 176.600 0.113 0.000 1.017 223 K CA -2.200 54.137 56.287 0.082 0.000 0.851 223 K CB 0.563 33.097 32.500 0.056 0.000 1.261 223 K HN -0.113 nan 8.250 nan 0.000 0.451 224 P HA -0.055 nan 4.420 nan 0.000 0.268 224 P C -0.260 177.098 177.300 0.097 0.000 1.204 224 P CA -0.116 63.036 63.100 0.088 0.000 0.768 224 P CB 0.914 32.650 31.700 0.060 0.000 0.842 225 S N 3.029 118.702 115.700 -0.045 0.000 2.569 225 S HA 0.233 4.704 4.470 0.000 0.000 0.274 225 S C -0.318 174.178 174.600 -0.173 0.000 1.353 225 S CA 0.057 58.009 58.200 -0.412 0.000 1.023 225 S CB -0.391 62.102 63.200 -1.177 0.000 0.876 225 S HN 0.570 nan 8.310 nan 0.000 0.540 226 Y N -2.250 117.800 120.300 -0.416 0.000 2.480 226 Y HA 0.652 5.202 4.550 0.000 0.000 0.329 226 Y C -1.408 174.332 175.900 -0.266 0.000 1.127 226 Y CA -1.823 56.144 58.100 -0.221 0.000 1.037 226 Y CB -0.123 38.273 38.460 -0.108 0.000 1.320 226 Y HN 0.597 nan 8.280 nan 0.000 0.446 227 Y N 2.437 122.688 120.300 -0.081 0.000 2.298 227 Y HA 0.339 4.889 4.550 0.000 0.000 0.329 227 Y C 1.331 177.235 175.900 0.007 0.000 1.293 227 Y CA -0.595 57.447 58.100 -0.097 0.000 1.388 227 Y CB 0.907 39.334 38.460 -0.056 0.000 1.309 227 Y HN 0.740 nan 8.280 nan 0.000 0.544 228 L N 0.249 121.557 121.223 0.141 0.000 2.418 228 L HA 0.022 4.363 4.340 0.000 0.000 0.218 228 L C 0.196 177.131 176.870 0.107 0.000 1.125 228 L CA 0.925 55.832 54.840 0.112 0.000 0.835 228 L CB 0.121 42.209 42.059 0.049 0.000 0.953 228 L HN 0.591 nan 8.230 nan 0.000 0.454 229 D N -0.726 119.745 120.400 0.118 0.000 2.400 229 D HA 0.192 4.832 4.640 0.000 0.000 0.272 229 D C -1.918 174.411 176.300 0.050 0.000 1.220 229 D CA -1.615 52.423 54.000 0.065 0.000 0.897 229 D CB 1.512 42.332 40.800 0.034 0.000 1.134 229 D HN -0.148 nan 8.370 nan 0.000 0.507 230 P HA -0.159 nan 4.420 nan 0.000 0.216 230 P C 1.315 178.602 177.300 -0.023 0.000 1.150 230 P CA 1.133 64.260 63.100 0.045 0.000 0.843 230 P CB 0.458 32.196 31.700 0.064 0.000 0.787 231 E N -0.033 120.158 120.200 -0.015 0.000 2.047 231 E HA -0.120 4.230 4.350 0.000 0.000 0.191 231 E C 2.029 178.599 176.600 -0.050 0.000 0.987 231 E CA 1.627 58.010 56.400 -0.027 0.000 0.799 231 E CB -1.452 28.240 29.700 -0.013 0.000 0.752 231 E HN 0.186 nan 8.360 nan 0.000 0.449 232 A N 1.510 124.300 122.820 -0.051 0.000 2.066 232 A HA 0.209 4.529 4.320 0.000 0.000 0.218 232 A C 2.379 179.891 177.584 -0.120 0.000 1.157 232 A CA 1.457 53.456 52.037 -0.063 0.000 0.670 232 A CB -0.378 18.598 19.000 -0.039 0.000 0.804 232 A HN 0.308 nan 8.150 nan 0.000 0.453 233 A N -0.426 122.279 122.820 -0.192 0.000 1.930 233 A HA 0.368 4.688 4.320 0.000 0.000 0.215 233 A C 2.224 179.626 177.584 -0.303 0.000 1.176 233 A CA 1.437 53.235 52.037 -0.397 0.000 0.632 233 A CB -0.546 17.990 19.000 -0.772 0.000 0.819 233 A HN 0.942 nan 8.150 nan 0.000 0.445 234 A N -0.664 122.046 122.820 -0.183 0.000 2.238 234 A HA 0.632 4.952 4.320 0.000 0.000 0.210 234 A C 1.418 178.956 177.584 -0.076 0.000 1.179 234 A CA 0.733 52.703 52.037 -0.113 0.000 0.827 234 A CB -0.729 18.229 19.000 -0.068 0.000 0.856 234 A HN 0.819 nan 8.150 nan 0.000 0.488 235 A N 0.000 122.774 122.820 -0.076 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 235 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486