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 1m1y_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.508 177.584 -0.126 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 M N 2.087 121.616 119.600 -0.118 0.000 2.113 2 M HA 0.529 5.009 4.480 -0.000 0.000 0.352 2 M C -0.775 175.405 176.300 -0.200 0.000 1.170 2 M CA -0.356 54.849 55.300 -0.158 0.000 1.053 2 M CB 0.608 33.165 32.600 -0.071 0.000 1.601 2 M HN 0.309 nan 8.290 nan 0.000 0.459 3 R N 3.955 124.239 120.500 -0.359 0.000 2.297 3 R HA 0.290 4.630 4.340 -0.000 0.000 0.308 3 R C -0.849 175.322 176.300 -0.215 0.000 1.029 3 R CA -0.342 55.572 56.100 -0.310 0.000 0.929 3 R CB 1.042 31.067 30.300 -0.458 0.000 1.046 3 R HN 0.653 nan 8.270 nan 0.000 0.461 4 Q N 2.643 122.384 119.800 -0.100 0.000 2.431 4 Q HA 0.285 4.625 4.340 -0.000 0.000 0.249 4 Q C -0.887 175.116 176.000 0.005 0.000 1.025 4 Q CA -0.464 55.331 55.803 -0.014 0.000 0.835 4 Q CB 1.332 30.119 28.738 0.082 0.000 1.207 4 Q HN 0.581 nan 8.270 nan 0.000 0.490 5 C N 1.499 120.737 119.300 -0.103 0.000 2.470 5 C HA 0.952 5.412 4.460 -0.000 0.000 0.341 5 C C 0.136 175.237 174.990 0.185 0.000 1.190 5 C CA -0.655 58.355 59.018 -0.013 0.000 1.904 5 C CB 1.204 28.917 27.740 -0.046 0.000 2.354 5 C HN 0.836 nan 8.230 nan 0.000 0.509 6 A N 2.024 125.027 122.820 0.304 0.000 2.427 6 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 6 A C -1.084 176.733 177.584 0.389 0.000 1.036 6 A CA -0.285 51.983 52.037 0.384 0.000 0.701 6 A CB 0.584 19.801 19.000 0.360 0.000 1.250 6 A HN 0.675 nan 8.150 nan 0.000 0.412 7 I N 2.559 123.315 120.570 0.311 0.000 2.315 7 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 7 I C -0.722 175.449 176.117 0.090 0.000 1.006 7 I CA -0.299 61.151 61.300 0.251 0.000 1.265 7 I CB 0.018 38.122 38.000 0.172 0.000 1.387 7 I HN 0.599 nan 8.210 nan 0.000 0.475 8 Y N 3.391 123.735 120.300 0.073 0.000 2.528 8 Y HA 0.806 5.356 4.550 -0.000 0.000 0.335 8 Y C 0.827 176.726 175.900 -0.000 0.000 1.093 8 Y CA -0.217 57.890 58.100 0.012 0.000 1.134 8 Y CB 2.315 40.773 38.460 -0.003 0.000 1.253 8 Y HN 0.732 nan 8.280 nan 0.000 0.478 9 G N 1.649 110.517 108.800 0.113 0.000 2.339 9 G HA2 0.132 4.092 3.960 -0.000 0.000 0.302 9 G HA3 0.132 4.092 3.960 -0.000 0.000 0.302 9 G C -1.902 172.994 174.900 -0.007 0.000 1.425 9 G CA -1.239 43.893 45.100 0.054 0.000 0.899 9 G HN 0.519 nan 8.290 nan 0.000 0.619 10 K N -0.196 120.206 120.400 0.003 0.000 2.230 10 K HA 0.504 4.824 4.320 -0.000 0.000 0.253 10 K C 1.101 177.682 176.600 -0.031 0.000 1.008 10 K CA 0.408 56.690 56.287 -0.008 0.000 0.910 10 K CB 0.388 32.901 32.500 0.022 0.000 0.994 10 K HN 0.816 nan 8.250 nan 0.000 0.495 11 G N -0.409 108.369 108.800 -0.036 0.000 2.563 11 G HA2 0.347 4.307 3.960 -0.000 0.000 0.283 11 G HA3 0.347 4.307 3.960 -0.000 0.000 0.283 11 G C 0.261 175.148 174.900 -0.022 0.000 1.309 11 G CA -0.242 44.833 45.100 -0.042 0.000 1.022 11 G HN 0.890 nan 8.290 nan 0.000 0.501 12 G N -1.173 107.613 108.800 -0.024 0.000 2.422 12 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.301 12 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.301 12 G C 0.518 175.409 174.900 -0.015 0.000 0.981 12 G CA 1.034 46.124 45.100 -0.017 0.000 0.994 12 G HN 1.715 nan 8.290 nan 0.000 0.514 13 I N -5.088 115.470 120.570 -0.020 0.000 3.114 13 I HA 0.536 4.706 4.170 -0.000 0.000 0.326 13 I C 1.254 177.355 176.117 -0.027 0.000 1.510 13 I CA -0.091 61.199 61.300 -0.018 0.000 0.918 13 I CB 0.361 38.356 38.000 -0.008 0.000 1.561 13 I HN 0.862 nan 8.210 nan 0.000 0.565 14 G N 2.378 111.159 108.800 -0.033 0.000 2.180 14 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.263 14 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.263 14 G C 1.006 175.877 174.900 -0.048 0.000 0.989 14 G CA 1.127 46.203 45.100 -0.040 0.000 0.692 14 G HN 0.682 nan 8.290 nan 0.000 0.526 15 K N 0.493 120.865 120.400 -0.045 0.000 2.001 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 15 K C 2.699 179.256 176.600 -0.072 0.000 1.050 15 K CA 2.126 58.383 56.287 -0.049 0.000 0.934 15 K CB -0.436 32.038 32.500 -0.043 0.000 0.718 15 K HN 0.377 nan 8.250 nan 0.000 0.443 16 S N 0.207 115.863 115.700 -0.074 0.000 2.387 16 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 16 S C 1.944 176.477 174.600 -0.111 0.000 1.035 16 S CA 1.945 60.095 58.200 -0.085 0.000 1.014 16 S CB -0.560 62.598 63.200 -0.071 0.000 0.836 16 S HN 0.474 nan 8.310 nan 0.000 0.466 17 T N 1.817 116.308 114.554 -0.106 0.000 2.701 17 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 17 T C 2.159 176.733 174.700 -0.210 0.000 1.040 17 T CA 1.682 63.702 62.100 -0.134 0.000 1.147 17 T CB -0.807 68.007 68.868 -0.091 0.000 0.865 17 T HN 0.396 nan 8.240 nan 0.000 0.426 18 T N 1.900 116.351 114.554 -0.172 0.000 2.635 18 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 18 T C 2.237 176.736 174.700 -0.335 0.000 1.040 18 T CA 1.955 63.915 62.100 -0.234 0.000 1.156 18 T CB -0.868 67.946 68.868 -0.090 0.000 0.863 18 T HN 0.403 nan 8.240 nan 0.000 0.430 19 T N 1.891 116.303 114.554 -0.237 0.000 2.570 19 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 19 T C 2.120 176.615 174.700 -0.342 0.000 1.071 19 T CA 1.778 63.715 62.100 -0.272 0.000 1.172 19 T CB -0.504 68.264 68.868 -0.167 0.000 0.864 19 T HN 0.466 nan 8.240 nan 0.000 0.421 20 Q N 0.417 120.054 119.800 -0.272 0.000 2.112 20 Q HA -0.136 4.204 4.340 -0.000 0.000 0.206 20 Q C 2.469 178.265 176.000 -0.340 0.000 0.987 20 Q CA 1.295 56.943 55.803 -0.259 0.000 0.858 20 Q CB -0.154 28.470 28.738 -0.190 0.000 0.905 20 Q HN 0.478 nan 8.270 nan 0.000 0.420 21 N N 0.322 118.740 118.700 -0.471 0.000 2.188 21 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 21 N C 1.813 176.966 175.510 -0.594 0.000 1.018 21 N CA 0.751 53.422 53.050 -0.632 0.000 0.858 21 N CB -0.161 37.603 38.487 -1.204 0.000 0.989 21 N HN 0.170 nan 8.380 nan 0.000 0.426 22 L N 1.554 122.418 121.223 -0.597 0.000 1.989 22 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 22 L C 2.138 178.752 176.870 -0.427 0.000 1.071 22 L CA 1.507 56.062 54.840 -0.475 0.000 0.749 22 L CB -0.915 40.843 42.059 -0.502 0.000 0.890 22 L HN -0.131 nan 8.230 nan 0.000 0.431 23 V N 0.362 120.006 119.914 -0.450 0.000 2.332 23 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 23 V C 2.862 178.855 176.094 -0.168 0.000 1.055 23 V CA 1.690 63.795 62.300 -0.326 0.000 1.038 23 V CB -1.396 30.283 31.823 -0.240 0.000 0.651 23 V HN 0.685 nan 8.190 nan 0.000 0.450 24 A N 0.123 122.832 122.820 -0.185 0.000 1.859 24 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 24 A C 2.450 180.014 177.584 -0.033 0.000 1.198 24 A CA 2.515 54.481 52.037 -0.118 0.000 0.629 24 A CB -1.045 17.773 19.000 -0.303 0.000 0.830 24 A HN 0.614 nan 8.150 nan 0.000 0.446 25 A N -1.124 121.634 122.820 -0.104 0.000 1.940 25 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 25 A C 2.088 179.648 177.584 -0.040 0.000 1.176 25 A CA 1.759 53.769 52.037 -0.044 0.000 0.631 25 A CB -0.564 18.406 19.000 -0.050 0.000 0.814 25 A HN 0.551 nan 8.150 nan 0.000 0.446 26 L N -0.605 120.558 121.223 -0.100 0.000 2.191 26 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 26 L C 2.696 179.560 176.870 -0.012 0.000 1.103 26 L CA 1.738 56.513 54.840 -0.108 0.000 0.769 26 L CB -0.620 41.307 42.059 -0.220 0.000 0.908 26 L HN 0.378 nan 8.230 nan 0.000 0.438 27 A N -1.195 121.650 122.820 0.041 0.000 1.872 27 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 27 A C 2.165 179.792 177.584 0.072 0.000 1.187 27 A CA 1.338 53.426 52.037 0.084 0.000 0.614 27 A CB -0.493 18.611 19.000 0.172 0.000 0.826 27 A HN 0.485 nan 8.150 nan 0.000 0.442 28 E N -0.290 119.977 120.200 0.111 0.000 2.070 28 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 28 E C 2.021 178.647 176.600 0.043 0.000 1.004 28 E CA 1.739 58.189 56.400 0.083 0.000 0.805 28 E CB -0.377 29.383 29.700 0.100 0.000 0.744 28 E HN 0.678 nan 8.360 nan 0.000 0.451 29 M N -1.141 118.480 119.600 0.036 0.000 2.260 29 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 29 M C 1.579 177.902 176.300 0.038 0.000 1.066 29 M CA 1.515 56.834 55.300 0.032 0.000 1.082 29 M CB 0.030 32.647 32.600 0.028 0.000 1.388 29 M HN 0.383 nan 8.290 nan 0.000 0.419 30 G N -0.210 108.614 108.800 0.040 0.000 2.192 30 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.193 30 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.193 30 G C -0.178 174.758 174.900 0.061 0.000 0.999 30 G CA -0.591 44.532 45.100 0.038 0.000 0.659 30 G HN 0.246 nan 8.290 nan 0.000 0.503 31 K N 1.330 121.784 120.400 0.090 0.000 2.297 31 K HA 0.315 4.635 4.320 -0.000 0.000 0.286 31 K C 0.338 177.019 176.600 0.135 0.000 1.053 31 K CA -0.215 56.162 56.287 0.150 0.000 0.940 31 K CB 1.207 33.849 32.500 0.237 0.000 1.019 31 K HN 0.296 nan 8.250 nan 0.000 0.475 32 K N 2.248 122.722 120.400 0.123 0.000 2.349 32 K HA 0.215 4.535 4.320 -0.000 0.000 0.289 32 K C -0.124 176.560 176.600 0.140 0.000 1.064 32 K CA -0.297 56.045 56.287 0.092 0.000 0.947 32 K CB 0.765 33.298 32.500 0.055 0.000 1.007 32 K HN 0.214 nan 8.250 nan 0.000 0.478 33 V N 3.634 123.626 119.914 0.129 0.000 3.046 33 V HA 0.522 4.642 4.120 -0.000 0.000 0.316 33 V C -0.463 175.689 176.094 0.097 0.000 1.104 33 V CA -1.128 61.275 62.300 0.172 0.000 1.006 33 V CB 2.021 33.981 31.823 0.228 0.000 1.058 33 V HN 0.776 nan 8.190 nan 0.000 0.440 34 M N 2.863 122.520 119.600 0.095 0.000 2.271 34 M HA 0.625 5.105 4.480 -0.000 0.000 0.285 34 M C -2.075 174.232 176.300 0.011 0.000 1.059 34 M CA -0.304 55.000 55.300 0.008 0.000 0.940 34 M CB 1.690 34.241 32.600 -0.080 0.000 1.636 34 M HN 0.564 nan 8.290 nan 0.000 0.460 35 I N 4.469 125.038 120.570 -0.002 0.000 2.460 35 I HA 0.552 4.722 4.170 -0.000 0.000 0.298 35 I C -0.915 175.171 176.117 -0.052 0.000 0.989 35 I CA -1.057 60.244 61.300 0.002 0.000 1.173 35 I CB 2.101 40.110 38.000 0.016 0.000 1.338 35 I HN 0.382 nan 8.210 nan 0.000 0.456 36 V N 4.540 124.416 119.914 -0.063 0.000 2.398 36 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 36 V C 0.490 176.618 176.094 0.057 0.000 1.014 36 V CA -0.632 61.656 62.300 -0.019 0.000 0.838 36 V CB 1.513 33.307 31.823 -0.049 0.000 1.018 36 V HN 0.928 nan 8.190 nan 0.000 0.432 37 G N 2.654 111.478 108.800 0.040 0.000 2.343 37 G HA2 0.267 4.228 3.960 -0.000 0.000 0.254 37 G HA3 0.267 4.228 3.960 -0.000 0.000 0.254 37 G C 0.482 175.420 174.900 0.063 0.000 1.277 37 G CA -0.005 45.117 45.100 0.037 0.000 0.909 37 G HN 0.850 nan 8.290 nan 0.000 0.502 38 C N 2.163 121.494 119.300 0.053 0.000 3.240 38 C HA 0.203 4.663 4.460 -0.000 0.000 0.271 38 C C 0.496 175.509 174.990 0.037 0.000 1.534 38 C CA -0.816 58.245 59.018 0.071 0.000 1.796 38 C CB -0.922 26.864 27.740 0.077 0.000 2.892 38 C HN 0.808 nan 8.230 nan 0.000 0.566 39 D N 1.447 121.844 120.400 -0.006 0.000 2.313 39 D HA 0.264 4.904 4.640 -0.000 0.000 0.239 39 D C -1.497 174.818 176.300 0.025 0.000 1.142 39 D CA -1.629 52.345 54.000 -0.043 0.000 0.847 39 D CB 1.370 42.126 40.800 -0.075 0.000 1.082 39 D HN -0.032 nan 8.370 nan 0.000 0.480 40 P HA -0.231 nan 4.420 nan 0.000 0.217 40 P C 1.179 178.510 177.300 0.052 0.000 1.148 40 P CA 0.964 64.129 63.100 0.109 0.000 0.834 40 P CB 0.203 32.016 31.700 0.189 0.000 0.783 41 K N -0.020 120.393 120.400 0.023 0.000 2.209 41 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 41 K C 0.422 177.025 176.600 0.004 0.000 1.048 41 K CA 1.124 57.416 56.287 0.008 0.000 0.940 41 K CB -0.935 31.559 32.500 -0.010 0.000 0.729 41 K HN 0.066 nan 8.250 nan 0.000 0.451 42 A N 2.361 125.184 122.820 0.004 0.000 1.726 42 A HA -0.135 4.185 4.320 -0.000 0.000 0.224 42 A C -0.122 177.457 177.584 -0.008 0.000 1.317 42 A CA 1.120 53.157 52.037 0.001 0.000 0.685 42 A CB -1.623 17.380 19.000 0.006 0.000 1.175 42 A HN 0.628 nan 8.150 nan 0.000 0.230 43 D N -0.119 120.271 120.400 -0.016 0.000 2.902 43 D HA 0.020 4.660 4.640 -0.000 0.000 0.331 43 D C 0.415 176.696 176.300 -0.032 0.000 1.519 43 D CA 0.434 54.420 54.000 -0.022 0.000 0.925 43 D CB -1.069 39.717 40.800 -0.024 0.000 1.620 43 D HN 0.490 nan 8.370 nan 0.000 0.390 44 S N 0.127 115.809 115.700 -0.031 0.000 2.607 44 S HA 0.017 4.487 4.470 -0.000 0.000 0.224 44 S C 1.649 176.223 174.600 -0.043 0.000 0.969 44 S CA 1.264 59.440 58.200 -0.039 0.000 0.927 44 S CB 0.064 63.247 63.200 -0.029 0.000 0.772 44 S HN 0.617 nan 8.310 nan 0.000 0.533 45 T N -1.327 113.204 114.554 -0.039 0.000 2.966 45 T HA 0.227 4.577 4.350 -0.000 0.000 0.254 45 T C 1.462 176.133 174.700 -0.049 0.000 0.961 45 T CA -0.462 61.611 62.100 -0.044 0.000 0.915 45 T CB -0.039 68.808 68.868 -0.035 0.000 1.186 45 T HN 0.126 nan 8.240 nan 0.000 0.505 46 R N 1.223 121.701 120.500 -0.036 0.000 2.159 46 R HA -0.067 4.273 4.340 -0.000 0.000 0.252 46 R C 2.030 178.317 176.300 -0.021 0.000 1.144 46 R CA 1.952 58.039 56.100 -0.023 0.000 0.961 46 R CB -0.952 29.338 30.300 -0.016 0.000 0.877 46 R HN 0.356 nan 8.270 nan 0.000 0.444 47 L N 0.488 121.688 121.223 -0.039 0.000 2.549 47 L HA -0.100 4.240 4.340 -0.000 0.000 0.229 47 L C 1.833 178.663 176.870 -0.065 0.000 1.158 47 L CA 0.412 55.230 54.840 -0.037 0.000 0.842 47 L CB -0.067 41.947 42.059 -0.074 0.000 0.952 47 L HN 0.262 nan 8.230 nan 0.000 0.452 48 I N -1.120 119.386 120.570 -0.107 0.000 3.445 48 I HA -0.053 4.117 4.170 -0.000 0.000 0.288 48 I C 1.958 177.884 176.117 -0.318 0.000 1.198 48 I CA 0.895 62.104 61.300 -0.151 0.000 1.417 48 I CB -0.051 37.899 38.000 -0.084 0.000 1.205 48 I HN 0.191 nan 8.210 nan 0.000 0.448 49 L N -0.181 120.892 121.223 -0.251 0.000 2.529 49 L HA 0.076 4.416 4.340 -0.000 0.000 0.223 49 L C 0.969 177.695 176.870 -0.240 0.000 1.113 49 L CA 0.236 54.915 54.840 -0.268 0.000 0.861 49 L CB -0.287 41.711 42.059 -0.102 0.000 1.012 49 L HN 0.280 nan 8.230 nan 0.000 0.461 50 H N -2.303 116.771 119.070 0.006 0.000 4.123 50 H HA -0.184 4.372 4.556 -0.000 0.000 0.146 50 H C 1.251 176.578 175.328 -0.002 0.000 0.800 50 H CA 0.790 56.839 56.048 0.003 0.000 1.256 50 H CB -1.390 28.381 29.762 0.015 0.000 0.848 50 H HN 0.395 nan 8.280 nan 0.000 0.462 51 S N 0.665 116.414 115.700 0.081 0.000 2.573 51 S HA 0.129 4.599 4.470 -0.000 0.000 0.277 51 S C 1.578 176.196 174.600 0.029 0.000 1.346 51 S CA 0.592 58.819 58.200 0.045 0.000 1.034 51 S CB 1.494 64.704 63.200 0.016 0.000 0.879 51 S HN 0.518 nan 8.310 nan 0.000 0.528 52 K N 1.858 122.270 120.400 0.020 0.000 2.228 52 K HA 0.217 4.537 4.320 -0.000 0.000 0.202 52 K C 0.030 176.631 176.600 0.002 0.000 1.051 52 K CA 0.940 57.233 56.287 0.010 0.000 0.960 52 K CB -0.054 32.450 32.500 0.007 0.000 0.743 52 K HN 0.724 nan 8.250 nan 0.000 0.458 53 A N 1.548 124.369 122.820 0.002 0.000 2.495 53 A HA 0.107 4.427 4.320 -0.000 0.000 0.297 53 A C -1.142 176.440 177.584 -0.004 0.000 1.036 53 A CA -0.719 51.317 52.037 -0.003 0.000 0.982 53 A CB 0.659 19.657 19.000 -0.003 0.000 1.476 53 A HN 0.282 nan 8.150 nan 0.000 0.393 54 Q N 1.607 121.403 119.800 -0.007 0.000 2.524 54 Q HA 0.105 4.445 4.340 -0.000 0.000 0.246 54 Q C -0.220 175.774 176.000 -0.009 0.000 1.063 54 Q CA -0.171 55.627 55.803 -0.008 0.000 0.945 54 Q CB 0.424 29.155 28.738 -0.012 0.000 1.292 54 Q HN 0.749 nan 8.270 nan 0.000 0.518 55 N N 2.423 121.117 118.700 -0.010 0.000 2.411 55 N HA 0.051 4.791 4.740 -0.000 0.000 0.259 55 N C -0.401 175.097 175.510 -0.020 0.000 1.103 55 N CA 0.087 53.128 53.050 -0.014 0.000 0.954 55 N CB 0.969 39.447 38.487 -0.015 0.000 1.085 55 N HN 0.583 nan 8.380 nan 0.000 0.485 56 T N -0.468 114.074 114.554 -0.021 0.000 2.899 56 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 56 T C 1.788 176.459 174.700 -0.049 0.000 1.033 56 T CA -0.617 61.468 62.100 -0.025 0.000 1.084 56 T CB 0.757 69.616 68.868 -0.014 0.000 0.979 56 T HN 0.180 nan 8.240 nan 0.000 0.532 57 I N 2.088 122.618 120.570 -0.067 0.000 2.069 57 I HA -0.185 3.985 4.170 -0.000 0.000 0.237 57 I C 2.638 178.688 176.117 -0.112 0.000 1.053 57 I CA 1.669 62.891 61.300 -0.131 0.000 1.311 57 I CB -0.584 37.321 38.000 -0.158 0.000 1.030 57 I HN 0.647 nan 8.210 nan 0.000 0.398 58 M N -0.275 119.281 119.600 -0.074 0.000 2.327 58 M HA -0.262 4.218 4.480 -0.000 0.000 0.258 58 M C 2.059 178.331 176.300 -0.047 0.000 1.079 58 M CA 1.610 56.878 55.300 -0.054 0.000 1.056 58 M CB -1.516 31.067 32.600 -0.029 0.000 1.387 58 M HN 0.418 nan 8.290 nan 0.000 0.423 59 E N -0.179 119.994 120.200 -0.045 0.000 2.024 59 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 59 E C 2.001 178.576 176.600 -0.043 0.000 0.974 59 E CA 0.965 57.344 56.400 -0.035 0.000 0.810 59 E CB -0.180 29.504 29.700 -0.027 0.000 0.775 59 E HN 0.468 nan 8.360 nan 0.000 0.453 60 M N 0.937 120.505 119.600 -0.054 0.000 2.346 60 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 60 M C 2.305 178.564 176.300 -0.069 0.000 1.064 60 M CA 1.280 56.546 55.300 -0.056 0.000 1.083 60 M CB -0.198 32.364 32.600 -0.064 0.000 1.399 60 M HN 0.101 nan 8.290 nan 0.000 0.435 61 A N 0.452 123.218 122.820 -0.090 0.000 1.968 61 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 61 A C 2.193 179.745 177.584 -0.053 0.000 1.169 61 A CA 1.431 53.413 52.037 -0.092 0.000 0.638 61 A CB -0.587 18.342 19.000 -0.118 0.000 0.812 61 A HN 0.479 nan 8.150 nan 0.000 0.446 62 A N -0.493 122.301 122.820 -0.043 0.000 2.327 62 A HA 0.264 4.584 4.320 -0.000 0.000 0.228 62 A C 0.675 178.246 177.584 -0.021 0.000 1.275 62 A CA 0.297 52.318 52.037 -0.027 0.000 0.875 62 A CB -0.279 18.707 19.000 -0.023 0.000 0.925 62 A HN 0.538 nan 8.150 nan 0.000 0.493 63 E N -1.365 118.820 120.200 -0.024 0.000 3.105 63 E HA 0.469 4.819 4.350 -0.000 0.000 0.198 63 E C 0.285 176.876 176.600 -0.015 0.000 0.976 63 E CA 0.486 56.876 56.400 -0.017 0.000 1.219 63 E CB 0.786 30.475 29.700 -0.017 0.000 1.081 63 E HN 0.462 nan 8.360 nan 0.000 0.464 64 A N -0.388 122.422 122.820 -0.016 0.000 2.458 64 A HA 0.545 4.865 4.320 -0.000 0.000 0.152 64 A C 1.094 178.674 177.584 -0.006 0.000 1.790 64 A CA 0.486 52.518 52.037 -0.009 0.000 1.327 64 A CB 0.557 19.549 19.000 -0.013 0.000 1.572 64 A HN 0.382 nan 8.150 nan 0.000 0.416 65 G N -1.241 107.552 108.800 -0.010 0.000 1.828 65 G HA2 0.046 4.006 3.960 -0.000 0.000 0.128 65 G HA3 0.046 4.006 3.960 -0.000 0.000 0.128 65 G C 0.860 175.756 174.900 -0.007 0.000 2.299 65 G CA 1.002 46.099 45.100 -0.005 0.000 1.389 65 G HN 0.614 nan 8.290 nan 0.000 0.437 66 T N -0.764 113.788 114.554 -0.004 0.000 3.499 66 T HA 0.566 4.916 4.350 -0.000 0.000 0.227 66 T C 1.528 176.217 174.700 -0.018 0.000 0.946 66 T CA 2.199 64.297 62.100 -0.003 0.000 1.368 66 T CB 0.360 69.236 68.868 0.014 0.000 1.227 66 T HN 0.759 nan 8.240 nan 0.000 0.398 67 V N 0.584 120.494 119.914 -0.007 0.000 4.905 67 V HA 0.084 4.204 4.120 -0.000 0.000 0.134 67 V C 0.390 176.486 176.094 0.004 0.000 1.269 67 V CA -0.002 62.269 62.300 -0.048 0.000 1.048 67 V CB -0.098 31.728 31.823 0.006 0.000 1.229 67 V HN 0.489 nan 8.190 nan 0.000 0.644 68 E N 2.003 122.299 120.200 0.161 0.000 2.405 68 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 68 E C 0.682 177.383 176.600 0.169 0.000 1.149 68 E CA 0.767 57.344 56.400 0.295 0.000 0.933 68 E CB -0.946 28.886 29.700 0.220 0.000 1.028 68 E HN 0.705 nan 8.360 nan 0.000 0.487 69 D N 0.259 120.714 120.400 0.092 0.000 2.249 69 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 69 D C 0.831 177.169 176.300 0.062 0.000 0.962 69 D CA 0.369 54.402 54.000 0.055 0.000 0.860 69 D CB -0.076 40.735 40.800 0.019 0.000 0.955 69 D HN 0.298 nan 8.370 nan 0.000 0.505 70 L N -1.038 120.230 121.223 0.074 0.000 2.585 70 L HA 0.790 5.130 4.340 -0.000 0.000 0.260 70 L C -0.208 176.788 176.870 0.210 0.000 1.085 70 L CA -1.410 53.480 54.840 0.083 0.000 0.913 70 L CB -0.320 41.741 42.059 0.004 0.000 1.638 70 L HN -0.363 nan 8.230 nan 0.000 0.531 71 E N -1.039 119.283 120.200 0.203 0.000 2.383 71 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 71 E C 0.455 177.208 176.600 0.254 0.000 0.918 71 E CA -0.643 55.907 56.400 0.250 0.000 0.764 71 E CB 1.363 31.131 29.700 0.113 0.000 1.252 71 E HN 0.680 nan 8.360 nan 0.000 0.449 72 L N 1.150 122.522 121.223 0.248 0.000 2.270 72 L HA -0.115 4.225 4.340 -0.000 0.000 0.217 72 L C 1.162 178.092 176.870 0.099 0.000 1.107 72 L CA 1.693 56.650 54.840 0.195 0.000 0.772 72 L CB -1.156 40.937 42.059 0.056 0.000 0.902 72 L HN 0.562 nan 8.230 nan 0.000 0.439 73 E N 1.739 121.982 120.200 0.072 0.000 2.114 73 E HA -0.219 4.131 4.350 -0.000 0.000 0.199 73 E C 1.239 177.860 176.600 0.036 0.000 1.008 73 E CA 1.859 58.284 56.400 0.041 0.000 0.810 73 E CB -0.203 29.517 29.700 0.034 0.000 0.739 73 E HN 0.938 nan 8.360 nan 0.000 0.456 74 D N -1.768 118.658 120.400 0.044 0.000 2.440 74 D HA 0.058 4.698 4.640 -0.000 0.000 0.216 74 D C 1.141 177.453 176.300 0.021 0.000 1.150 74 D CA -0.020 53.995 54.000 0.025 0.000 0.832 74 D CB 0.257 41.067 40.800 0.017 0.000 0.992 74 D HN -0.018 nan 8.370 nan 0.000 0.502 75 V N -0.501 119.439 119.914 0.043 0.000 3.219 75 V HA 0.229 4.349 4.120 -0.000 0.000 0.240 75 V C 0.173 176.288 176.094 0.034 0.000 1.222 75 V CA -0.103 62.216 62.300 0.032 0.000 1.181 75 V CB 0.380 32.235 31.823 0.053 0.000 0.941 75 V HN 0.165 nan 8.190 nan 0.000 0.471 76 L N 1.940 123.190 121.223 0.045 0.000 2.272 76 L HA 0.697 5.037 4.340 -0.000 0.000 0.289 76 L C -0.610 176.260 176.870 0.001 0.000 1.032 76 L CA -0.164 54.686 54.840 0.016 0.000 0.810 76 L CB 0.862 42.927 42.059 0.011 0.000 1.205 76 L HN -0.022 nan 8.230 nan 0.000 0.422 77 K N 3.891 124.284 120.400 -0.011 0.000 2.259 77 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 77 K C -0.900 175.684 176.600 -0.026 0.000 0.942 77 K CA -0.327 55.950 56.287 -0.016 0.000 0.816 77 K CB 2.114 34.604 32.500 -0.018 0.000 1.155 77 K HN 0.630 nan 8.250 nan 0.000 0.428 78 A N 1.809 124.613 122.820 -0.026 0.000 2.256 78 A HA 0.675 4.995 4.320 -0.000 0.000 0.317 78 A C 0.306 177.867 177.584 -0.038 0.000 1.318 78 A CA -0.128 51.891 52.037 -0.030 0.000 0.894 78 A CB 0.330 19.313 19.000 -0.029 0.000 1.165 78 A HN 0.693 nan 8.150 nan 0.000 0.525 79 G N 0.400 109.174 108.800 -0.043 0.000 2.849 79 G HA2 0.425 4.385 3.960 -0.000 0.000 0.174 79 G HA3 0.425 4.385 3.960 -0.000 0.000 0.174 79 G C -0.051 174.838 174.900 -0.018 0.000 1.370 79 G CA -0.649 44.413 45.100 -0.064 0.000 1.040 79 G HN 0.787 nan 8.290 nan 0.000 0.582 80 Y N 0.714 120.935 120.300 -0.131 0.000 2.890 80 Y HA 0.254 4.804 4.550 -0.000 0.000 0.341 80 Y C 1.413 177.289 175.900 -0.041 0.000 1.269 80 Y CA 1.065 59.129 58.100 -0.061 0.000 1.517 80 Y CB 0.276 38.709 38.460 -0.045 0.000 1.314 80 Y HN 1.273 nan 8.280 nan 0.000 0.622 81 G N 3.248 111.528 108.800 -0.868 0.000 2.321 81 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.287 81 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.287 81 G C 1.062 175.854 174.900 -0.180 0.000 1.018 81 G CA 0.933 45.707 45.100 -0.542 0.000 0.855 81 G HN 2.239 nan 8.290 nan 0.000 0.507 82 G N -2.621 106.094 108.800 -0.142 0.000 2.212 82 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.267 82 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.267 82 G C 0.665 175.546 174.900 -0.032 0.000 1.002 82 G CA 0.730 45.788 45.100 -0.071 0.000 0.729 82 G HN 1.690 nan 8.290 nan 0.000 0.517 83 V N 0.052 119.960 119.914 -0.010 0.000 2.763 83 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 83 V C 0.892 176.981 176.094 -0.009 0.000 1.059 83 V CA 0.493 62.800 62.300 0.012 0.000 1.138 83 V CB 1.123 32.970 31.823 0.040 0.000 0.940 83 V HN 0.372 nan 8.190 nan 0.000 0.489 84 K N 3.636 124.028 120.400 -0.013 0.000 2.206 84 K HA 0.670 4.990 4.320 -0.000 0.000 0.264 84 K C -0.908 175.671 176.600 -0.035 0.000 0.967 84 K CA -0.411 55.857 56.287 -0.032 0.000 0.844 84 K CB 1.368 33.838 32.500 -0.051 0.000 1.099 84 K HN 0.884 nan 8.250 nan 0.000 0.441 85 C N 0.438 119.717 119.300 -0.034 0.000 2.698 85 C HA 0.803 5.263 4.460 -0.000 0.000 0.309 85 C C -0.349 174.626 174.990 -0.025 0.000 1.186 85 C CA -1.139 57.860 59.018 -0.032 0.000 1.474 85 C CB 0.259 27.981 27.740 -0.029 0.000 2.020 85 C HN 0.655 nan 8.230 nan 0.000 0.474 86 V N -1.215 118.687 119.914 -0.020 0.000 2.888 86 V HA 0.719 4.839 4.120 -0.000 0.000 0.309 86 V C -0.975 175.123 176.094 0.006 0.000 1.114 86 V CA -0.469 61.829 62.300 -0.003 0.000 0.940 86 V CB 1.863 33.694 31.823 0.013 0.000 1.021 86 V HN 0.956 nan 8.190 nan 0.000 0.426 87 E N 2.403 122.607 120.200 0.006 0.000 2.166 87 E HA 0.471 4.821 4.350 -0.000 0.000 0.275 87 E C 0.244 176.856 176.600 0.019 0.000 0.941 87 E CA -0.550 55.858 56.400 0.013 0.000 0.784 87 E CB 2.190 31.891 29.700 0.003 0.000 1.115 87 E HN 0.786 nan 8.360 nan 0.000 0.399 88 S N 1.837 117.561 115.700 0.040 0.000 2.404 88 S HA 0.024 4.494 4.470 -0.000 0.000 0.216 88 S C 0.801 175.411 174.600 0.018 0.000 1.039 88 S CA 0.963 59.189 58.200 0.044 0.000 1.062 88 S CB -0.131 63.112 63.200 0.071 0.000 1.046 88 S HN 0.801 nan 8.310 nan 0.000 0.415 89 G N -0.531 108.284 108.800 0.026 0.000 2.326 89 G HA2 0.416 4.376 3.960 -0.000 0.000 0.299 89 G HA3 0.416 4.376 3.960 -0.000 0.000 0.299 89 G C -0.365 174.551 174.900 0.027 0.000 1.643 89 G CA -0.651 44.457 45.100 0.014 0.000 0.916 89 G HN 0.587 nan 8.290 nan 0.000 0.700 90 G N 2.473 111.289 108.800 0.026 0.000 2.432 90 G HA2 0.591 4.551 3.960 -0.000 0.000 0.239 90 G HA3 0.591 4.551 3.960 -0.000 0.000 0.239 90 G C -1.225 173.689 174.900 0.023 0.000 1.291 90 G CA -0.420 44.702 45.100 0.036 0.000 0.863 90 G HN 0.621 nan 8.290 nan 0.000 0.560 91 P HA 0.122 nan 4.420 nan 0.000 0.269 91 P C -0.344 176.959 177.300 0.004 0.000 1.209 91 P CA -0.285 62.817 63.100 0.004 0.000 0.776 91 P CB 1.078 32.772 31.700 -0.010 0.000 0.876 92 E N 2.933 123.131 120.200 -0.003 0.000 2.328 92 E HA 0.135 4.485 4.350 -0.000 0.000 0.265 92 E C -1.951 174.649 176.600 -0.000 0.000 1.057 92 E CA -1.566 54.834 56.400 -0.002 0.000 0.916 92 E CB -0.730 28.967 29.700 -0.005 0.000 0.993 92 E HN 0.316 nan 8.360 nan 0.000 0.446 93 P HA -0.190 nan 4.420 nan 0.000 0.262 93 P C 1.006 178.308 177.300 0.002 0.000 1.151 93 P CA 1.640 64.744 63.100 0.006 0.000 0.757 93 P CB 0.394 32.099 31.700 0.007 0.000 0.754 94 G N 1.836 110.637 108.800 0.002 0.000 3.163 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.227 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.227 94 G C 0.126 175.023 174.900 -0.005 0.000 1.300 94 G CA 0.437 45.537 45.100 -0.000 0.000 0.867 94 G HN 0.800 nan 8.290 nan 0.000 0.533 95 V N -1.736 118.175 119.914 -0.006 0.000 2.384 95 V HA 0.887 5.007 4.120 -0.000 0.000 0.287 95 V C 0.406 176.492 176.094 -0.013 0.000 1.020 95 V CA -0.070 62.224 62.300 -0.009 0.000 0.850 95 V CB 0.785 32.604 31.823 -0.007 0.000 0.987 95 V HN 2.406 nan 8.190 nan 0.000 0.436 96 G N 2.021 110.809 108.800 -0.020 0.000 2.931 96 G HA2 0.065 4.025 3.960 -0.000 0.000 0.675 96 G HA3 0.065 4.025 3.960 -0.000 0.000 0.675 96 G C -0.673 174.202 174.900 -0.042 0.000 1.339 96 G CA -0.377 44.708 45.100 -0.025 0.000 0.866 96 G HN 1.654 nan 8.290 nan 0.000 0.616 97 C N 3.575 122.843 119.300 -0.053 0.000 2.347 97 C HA 0.735 5.195 4.460 -0.000 0.000 0.353 97 C C 2.140 177.069 174.990 -0.101 0.000 1.273 97 C CA 0.678 59.641 59.018 -0.091 0.000 1.861 97 C CB 0.004 27.695 27.740 -0.083 0.000 2.420 97 C HN 2.017 nan 8.230 nan 0.000 0.542 98 A N 5.139 127.860 122.820 -0.165 0.000 1.892 98 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 98 A C 2.277 179.809 177.584 -0.087 0.000 1.188 98 A CA 2.427 54.389 52.037 -0.126 0.000 0.631 98 A CB -1.396 17.468 19.000 -0.227 0.000 0.822 98 A HN 1.436 nan 8.150 nan 0.000 0.447 99 G N -0.304 108.401 108.800 -0.159 0.000 2.513 99 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 99 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 99 G C 1.737 176.626 174.900 -0.019 0.000 1.160 99 G CA 1.278 46.339 45.100 -0.064 0.000 0.767 99 G HN 0.528 nan 8.290 nan 0.000 0.571 100 R N 1.164 121.646 120.500 -0.031 0.000 2.115 100 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 100 R C 2.726 179.031 176.300 0.007 0.000 1.133 100 R CA 2.341 58.435 56.100 -0.010 0.000 0.935 100 R CB -1.483 28.806 30.300 -0.018 0.000 0.853 100 R HN 0.286 nan 8.270 nan 0.000 0.433 101 G N 0.220 109.023 108.800 0.005 0.000 2.499 101 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.221 101 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.221 101 G C 1.582 176.506 174.900 0.039 0.000 1.109 101 G CA 1.049 46.159 45.100 0.016 0.000 0.749 101 G HN 0.292 nan 8.290 nan 0.000 0.568 102 V N 0.925 120.870 119.914 0.052 0.000 2.239 102 V HA -0.081 4.039 4.120 -0.000 0.000 0.242 102 V C 2.491 178.639 176.094 0.089 0.000 1.038 102 V CA 1.377 63.726 62.300 0.082 0.000 1.002 102 V CB -0.677 31.195 31.823 0.082 0.000 0.641 102 V HN 0.420 nan 8.190 nan 0.000 0.449 103 I N 1.101 121.709 120.570 0.063 0.000 2.091 103 I HA -0.392 3.778 4.170 -0.000 0.000 0.240 103 I C 2.804 178.977 176.117 0.094 0.000 1.046 103 I CA 2.716 64.056 61.300 0.067 0.000 1.306 103 I CB -0.390 37.635 38.000 0.041 0.000 1.018 103 I HN 0.652 nan 8.210 nan 0.000 0.404 104 T N -0.683 113.916 114.554 0.075 0.000 2.778 104 T HA -0.189 4.161 4.350 -0.000 0.000 0.269 104 T C 1.784 176.557 174.700 0.122 0.000 1.050 104 T CA 1.295 63.445 62.100 0.083 0.000 1.137 104 T CB -0.783 68.108 68.868 0.038 0.000 0.860 104 T HN 0.508 nan 8.240 nan 0.000 0.468 105 A N 0.987 123.877 122.820 0.116 0.000 1.970 105 A HA 0.295 4.615 4.320 -0.000 0.000 0.216 105 A C 2.314 180.049 177.584 0.252 0.000 1.170 105 A CA 0.813 52.940 52.037 0.149 0.000 0.645 105 A CB -0.507 18.558 19.000 0.110 0.000 0.816 105 A HN 0.606 nan 8.150 nan 0.000 0.447 106 I N -0.137 120.582 120.570 0.247 0.000 2.141 106 I HA -0.213 3.957 4.170 -0.000 0.000 0.236 106 I C 2.032 178.333 176.117 0.306 0.000 1.071 106 I CA 1.411 62.906 61.300 0.324 0.000 1.345 106 I CB -0.721 37.438 38.000 0.265 0.000 1.066 106 I HN 0.201 nan 8.210 nan 0.000 0.406 107 N N 0.906 119.735 118.700 0.215 0.000 2.184 107 N HA -0.258 4.481 4.740 -0.000 0.000 0.190 107 N C 1.614 177.249 175.510 0.210 0.000 1.011 107 N CA 1.449 54.604 53.050 0.175 0.000 0.867 107 N CB -0.495 38.070 38.487 0.130 0.000 0.993 107 N HN 0.321 nan 8.380 nan 0.000 0.433 108 F N 1.009 121.016 119.950 0.094 0.000 2.084 108 F HA 0.025 4.552 4.527 -0.000 0.000 0.296 108 F C 1.833 177.683 175.800 0.084 0.000 1.111 108 F CA 1.060 59.102 58.000 0.070 0.000 1.224 108 F CB -0.397 38.633 39.000 0.051 0.000 0.991 108 F HN -0.052 nan 8.300 nan 0.000 0.471 109 L N 0.136 121.484 121.223 0.208 0.000 2.081 109 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 109 L C 2.392 179.336 176.870 0.123 0.000 1.080 109 L CA 1.796 56.663 54.840 0.045 0.000 0.754 109 L CB -0.909 41.161 42.059 0.018 0.000 0.893 109 L HN 0.260 nan 8.230 nan 0.000 0.433 110 E N -0.068 120.312 120.200 0.299 0.000 2.051 110 E HA -0.271 4.079 4.350 -0.000 0.000 0.192 110 E C 2.092 178.735 176.600 0.072 0.000 0.991 110 E CA 1.342 57.889 56.400 0.246 0.000 0.799 110 E CB -0.041 29.738 29.700 0.132 0.000 0.748 110 E HN 0.451 nan 8.360 nan 0.000 0.449 111 E N 0.802 120.996 120.200 -0.010 0.000 2.023 111 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 111 E C 1.113 177.632 176.600 -0.135 0.000 1.003 111 E CA 1.270 57.625 56.400 -0.076 0.000 0.809 111 E CB 0.108 29.747 29.700 -0.101 0.000 0.755 111 E HN 0.051 nan 8.360 nan 0.000 0.449 112 E N -0.452 119.582 120.200 -0.275 0.000 2.382 112 E HA 0.123 4.473 4.350 -0.000 0.000 0.190 112 E C 0.071 176.587 176.600 -0.140 0.000 1.125 112 E CA 0.491 56.743 56.400 -0.247 0.000 0.929 112 E CB 0.184 29.649 29.700 -0.391 0.000 1.053 112 E HN 0.436 nan 8.360 nan 0.000 0.475 113 G N 1.040 109.804 108.800 -0.060 0.000 2.332 113 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.277 113 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.277 113 G C 0.830 175.714 174.900 -0.026 0.000 0.884 113 G CA 0.360 45.470 45.100 0.017 0.000 1.251 113 G HN 0.436 nan 8.290 nan 0.000 0.462 114 A N -0.658 122.094 122.820 -0.113 0.000 2.238 114 A HA 0.424 4.744 4.320 -0.000 0.000 0.208 114 A C 1.586 178.990 177.584 -0.300 0.000 1.177 114 A CA 1.416 53.316 52.037 -0.229 0.000 0.804 114 A CB -0.033 18.776 19.000 -0.318 0.000 0.823 114 A HN 0.662 nan 8.150 nan 0.000 0.482 115 Y N 0.533 120.817 120.300 -0.026 0.000 2.226 115 Y HA 0.078 4.628 4.550 -0.000 0.000 0.281 115 Y C 0.635 176.520 175.900 -0.025 0.000 1.107 115 Y CA 0.273 58.359 58.100 -0.022 0.000 1.109 115 Y CB -0.343 38.110 38.460 -0.012 0.000 1.047 115 Y HN 0.158 nan 8.280 nan 0.000 0.494 116 E N 2.243 122.541 120.200 0.163 0.000 2.558 116 E HA -0.062 4.288 4.350 -0.000 0.000 0.235 116 E C -0.860 175.762 176.600 0.035 0.000 1.217 116 E CA 0.858 57.300 56.400 0.071 0.000 0.955 116 E CB -0.288 29.440 29.700 0.045 0.000 1.027 116 E HN 0.423 nan 8.360 nan 0.000 0.491 117 D N 1.978 122.394 120.400 0.027 0.000 4.099 117 D HA 0.036 4.676 4.640 -0.000 0.000 0.262 117 D C -0.746 175.558 176.300 0.007 0.000 1.445 117 D CA -0.199 53.805 54.000 0.007 0.000 0.779 117 D CB -0.064 40.729 40.800 -0.011 0.000 1.348 117 D HN 0.229 nan 8.370 nan 0.000 0.803 118 D N -0.603 119.802 120.400 0.009 0.000 3.006 118 D HA -0.227 4.413 4.640 -0.000 0.000 0.208 118 D C 0.180 176.490 176.300 0.015 0.000 1.116 118 D CA 0.508 54.513 54.000 0.008 0.000 0.998 118 D CB -0.847 39.957 40.800 0.008 0.000 1.124 118 D HN 0.307 nan 8.370 nan 0.000 0.413 119 L N 1.989 123.224 121.223 0.020 0.000 2.540 119 L HA -0.021 4.319 4.340 -0.000 0.000 0.276 119 L C 1.643 178.519 176.870 0.010 0.000 1.212 119 L CA 1.228 56.088 54.840 0.033 0.000 0.893 119 L CB 0.395 42.477 42.059 0.039 0.000 1.138 119 L HN -0.077 nan 8.230 nan 0.000 0.491 120 D N 2.412 122.836 120.400 0.040 0.000 2.338 120 D HA 0.108 4.748 4.640 -0.000 0.000 0.208 120 D C -0.047 176.074 176.300 -0.298 0.000 0.997 120 D CA 0.924 54.885 54.000 -0.065 0.000 0.880 120 D CB 0.472 41.331 40.800 0.100 0.000 0.980 120 D HN 0.248 nan 8.370 nan 0.000 0.509 121 F N -0.406 119.554 119.950 0.017 0.000 2.643 121 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 121 F C -0.640 175.108 175.800 -0.087 0.000 1.096 121 F CA -1.159 56.808 58.000 -0.055 0.000 0.953 121 F CB 2.747 41.791 39.000 0.074 0.000 1.345 121 F HN -0.410 nan 8.300 nan 0.000 0.468 122 V N 2.816 122.691 119.914 -0.065 0.000 2.697 122 V HA 0.531 4.651 4.120 -0.000 0.000 0.296 122 V C -2.055 173.804 176.094 -0.392 0.000 1.140 122 V CA -0.512 61.703 62.300 -0.141 0.000 0.921 122 V CB 1.114 32.879 31.823 -0.097 0.000 1.036 122 V HN 0.565 nan 8.190 nan 0.000 0.438 123 F N 6.690 126.608 119.950 -0.054 0.000 2.427 123 F HA 0.611 5.138 4.527 -0.000 0.000 0.346 123 F C -0.431 175.308 175.800 -0.102 0.000 1.120 123 F CA -0.503 57.496 58.000 -0.002 0.000 1.033 123 F CB 1.774 40.792 39.000 0.030 0.000 1.126 123 F HN 0.478 nan 8.300 nan 0.000 0.462 124 Y N 1.619 122.026 120.300 0.179 0.000 2.594 124 Y HA 0.169 4.719 4.550 0.000 0.000 0.342 124 Y C 0.113 176.039 175.900 0.042 0.000 1.010 124 Y CA -1.048 57.111 58.100 0.098 0.000 1.270 124 Y CB 0.361 38.863 38.460 0.071 0.000 1.125 124 Y HN 0.463 nan 8.280 nan 0.000 0.513 125 D N 3.324 123.802 120.400 0.129 0.000 2.346 125 D HA 0.217 4.857 4.640 -0.000 0.000 0.267 125 D C -0.985 175.261 176.300 -0.090 0.000 1.320 125 D CA 0.290 54.300 54.000 0.016 0.000 0.951 125 D CB 0.423 41.219 40.800 -0.006 0.000 1.079 125 D HN 0.172 nan 8.370 nan 0.000 0.509 126 V N 5.508 125.255 119.914 -0.279 0.000 2.409 126 V HA 0.212 4.332 4.120 -0.000 0.000 0.291 126 V C 0.307 176.035 176.094 -0.611 0.000 1.020 126 V CA -1.105 60.881 62.300 -0.522 0.000 0.848 126 V CB 1.638 32.850 31.823 -1.018 0.000 0.990 126 V HN 0.513 nan 8.190 nan 0.000 0.430 127 L N 4.504 125.412 121.223 -0.525 0.000 2.477 127 L HA 0.498 4.838 4.340 -0.000 0.000 0.272 127 L C 0.899 177.406 176.870 -0.604 0.000 1.157 127 L CA 0.309 54.816 54.840 -0.556 0.000 0.889 127 L CB 0.578 42.236 42.059 -0.668 0.000 1.158 127 L HN 0.842 nan 8.230 nan 0.000 0.473 128 G N 3.870 112.524 108.800 -0.243 0.000 4.829 128 G HA2 0.069 4.029 3.960 -0.000 0.000 0.320 128 G HA3 0.069 4.029 3.960 -0.000 0.000 0.320 128 G C 0.087 174.976 174.900 -0.018 0.000 1.445 128 G CA -0.359 44.758 45.100 0.028 0.000 1.151 128 G HN 0.740 nan 8.290 nan 0.000 0.572 129 D N 0.532 120.877 120.400 -0.092 0.000 2.454 129 D HA -0.084 4.556 4.640 -0.000 0.000 0.247 129 D C 2.114 178.461 176.300 0.078 0.000 1.143 129 D CA 1.055 55.054 54.000 -0.001 0.000 0.972 129 D CB 0.513 41.307 40.800 -0.010 0.000 1.070 129 D HN 0.229 nan 8.370 nan 0.000 0.433 130 V N 1.078 121.090 119.914 0.164 0.000 3.067 130 V HA 0.246 4.366 4.120 -0.000 0.000 0.388 130 V C 0.600 176.835 176.094 0.235 0.000 1.330 130 V CA -0.583 61.834 62.300 0.195 0.000 1.501 130 V CB -0.247 31.704 31.823 0.213 0.000 1.382 130 V HN -0.029 nan 8.190 nan 0.000 0.532 131 V N 2.553 122.584 119.914 0.194 0.000 3.244 131 V HA -0.225 3.895 4.120 -0.000 0.000 0.234 131 V C 1.233 177.421 176.094 0.156 0.000 0.952 131 V CA 1.221 63.636 62.300 0.192 0.000 1.108 131 V CB -2.551 29.309 31.823 0.062 0.000 0.791 131 V HN 1.075 nan 8.190 nan 0.000 0.490 132 C N 1.925 121.340 119.300 0.191 0.000 2.534 132 C HA 0.845 5.305 4.460 -0.000 0.000 0.398 132 C C 2.090 177.116 174.990 0.060 0.000 1.609 132 C CA -0.071 58.995 59.018 0.080 0.000 1.916 132 C CB 0.840 28.583 27.740 0.005 0.000 1.954 132 C HN 0.646 nan 8.230 nan 0.000 0.508 133 G N 0.007 108.821 108.800 0.023 0.000 2.448 133 G HA2 0.230 4.190 3.960 -0.000 0.000 0.218 133 G HA3 0.230 4.190 3.960 -0.000 0.000 0.218 133 G C 1.405 176.300 174.900 -0.008 0.000 1.135 133 G CA 0.998 46.119 45.100 0.035 0.000 0.784 133 G HN 1.201 nan 8.290 nan 0.000 0.543 134 G N 0.923 109.663 108.800 -0.099 0.000 2.453 134 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 134 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 134 G C 1.436 176.263 174.900 -0.121 0.000 1.201 134 G CA 0.703 45.684 45.100 -0.198 0.000 0.784 134 G HN 0.284 nan 8.290 nan 0.000 0.545 135 F N 1.767 121.746 119.950 0.049 0.000 2.546 135 F HA 0.238 4.765 4.527 -0.000 0.000 0.298 135 F C 2.774 178.653 175.800 0.131 0.000 1.120 135 F CA 0.043 58.089 58.000 0.077 0.000 1.456 135 F CB -0.322 38.740 39.000 0.104 0.000 1.088 135 F HN 0.246 nan 8.300 nan 0.000 0.572 136 A N -0.903 122.038 122.820 0.201 0.000 2.167 136 A HA -0.064 4.256 4.320 -0.000 0.000 0.214 136 A C 2.100 179.666 177.584 -0.029 0.000 1.151 136 A CA 0.547 52.611 52.037 0.045 0.000 0.735 136 A CB -0.581 18.379 19.000 -0.067 0.000 0.802 136 A HN 0.232 nan 8.150 nan 0.000 0.467 137 M N 0.790 120.404 119.600 0.022 0.000 2.894 137 M HA -0.195 4.285 4.480 -0.000 0.000 0.268 137 M C -1.011 175.249 176.300 -0.066 0.000 1.054 137 M CA 2.597 57.890 55.300 -0.011 0.000 1.062 137 M CB -1.445 31.163 32.600 0.012 0.000 1.242 137 M HN 0.136 nan 8.290 nan 0.000 0.508 138 P HA -0.155 nan 4.420 nan 0.000 0.221 138 P C 1.261 178.430 177.300 -0.219 0.000 1.141 138 P CA 1.422 64.380 63.100 -0.236 0.000 0.794 138 P CB -0.305 31.194 31.700 -0.335 0.000 0.764 139 I N -2.048 118.412 120.570 -0.183 0.000 2.810 139 I HA -0.019 4.151 4.170 -0.000 0.000 0.262 139 I C 2.593 178.556 176.117 -0.257 0.000 1.131 139 I CA 0.324 61.469 61.300 -0.258 0.000 1.453 139 I CB -0.194 37.565 38.000 -0.402 0.000 1.161 139 I HN -0.184 nan 8.210 nan 0.000 0.444 140 R N 1.500 121.846 120.500 -0.257 0.000 2.070 140 R HA -0.161 4.179 4.340 -0.000 0.000 0.233 140 R C 1.903 178.232 176.300 0.049 0.000 1.137 140 R CA 1.518 57.624 56.100 0.011 0.000 0.945 140 R CB -0.032 30.350 30.300 0.137 0.000 0.845 140 R HN 0.179 nan 8.270 nan 0.000 0.430 141 E N 0.646 120.836 120.200 -0.015 0.000 2.472 141 E HA -0.158 4.192 4.350 -0.000 0.000 0.200 141 E C -0.050 176.528 176.600 -0.037 0.000 1.046 141 E CA 0.522 56.911 56.400 -0.018 0.000 0.871 141 E CB -0.464 29.214 29.700 -0.035 0.000 0.806 141 E HN 0.399 nan 8.360 nan 0.000 0.533 142 N N 0.427 119.094 118.700 -0.055 0.000 2.746 142 N HA -0.155 4.585 4.740 -0.000 0.000 0.250 142 N C 0.186 175.643 175.510 -0.089 0.000 1.055 142 N CA 0.489 53.503 53.050 -0.060 0.000 0.699 142 N CB -0.272 38.200 38.487 -0.025 0.000 0.919 142 N HN -0.028 nan 8.380 nan 0.000 0.548 143 K N -1.121 119.196 120.400 -0.139 0.000 2.380 143 K HA 0.386 4.706 4.320 -0.000 0.000 0.198 143 K C 0.221 176.741 176.600 -0.133 0.000 1.070 143 K CA 0.655 56.850 56.287 -0.152 0.000 1.040 143 K CB 0.757 33.132 32.500 -0.209 0.000 0.903 143 K HN 0.361 nan 8.250 nan 0.000 0.549 144 A N 1.690 124.410 122.820 -0.166 0.000 2.318 144 A HA 0.445 4.765 4.320 -0.000 0.000 0.317 144 A C 0.455 178.004 177.584 -0.058 0.000 1.159 144 A CA -0.474 51.514 52.037 -0.082 0.000 0.799 144 A CB 1.193 20.120 19.000 -0.120 0.000 1.194 144 A HN -0.095 nan 8.150 nan 0.000 0.479 145 Q N 1.146 120.927 119.800 -0.032 0.000 2.499 145 Q HA 0.121 4.461 4.340 -0.000 0.000 0.213 145 Q C -0.230 175.726 176.000 -0.074 0.000 0.929 145 Q CA 1.007 56.779 55.803 -0.052 0.000 0.904 145 Q CB 0.054 28.764 28.738 -0.046 0.000 1.052 145 Q HN 0.871 nan 8.270 nan 0.000 0.589 146 E N 1.275 121.426 120.200 -0.080 0.000 2.174 146 E HA 0.348 4.698 4.350 -0.000 0.000 0.282 146 E C -0.545 175.914 176.600 -0.234 0.000 0.992 146 E CA -0.292 55.996 56.400 -0.187 0.000 0.803 146 E CB 1.474 31.077 29.700 -0.161 0.000 1.090 146 E HN 0.031 nan 8.360 nan 0.000 0.396 147 I N 3.578 123.950 120.570 -0.330 0.000 2.378 147 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 147 I C -0.917 175.016 176.117 -0.306 0.000 0.992 147 I CA -0.785 60.396 61.300 -0.198 0.000 1.154 147 I CB 0.503 38.422 38.000 -0.135 0.000 1.315 147 I HN 0.497 nan 8.210 nan 0.000 0.448 148 Y N 6.006 126.412 120.300 0.176 0.000 2.326 148 Y HA 0.486 5.036 4.550 -0.000 0.000 0.331 148 Y C 0.415 176.403 175.900 0.146 0.000 0.962 148 Y CA -0.721 57.470 58.100 0.151 0.000 1.167 148 Y CB 1.582 40.145 38.460 0.172 0.000 1.148 148 Y HN 0.353 nan 8.280 nan 0.000 0.463 149 I N 3.962 124.686 120.570 0.257 0.000 2.472 149 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 149 I C -0.456 175.750 176.117 0.150 0.000 1.016 149 I CA -0.787 60.622 61.300 0.182 0.000 1.348 149 I CB 1.032 39.101 38.000 0.115 0.000 1.417 149 I HN 0.205 nan 8.210 nan 0.000 0.521 150 V N 5.728 125.711 119.914 0.115 0.000 2.459 150 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 150 V C -0.040 176.086 176.094 0.054 0.000 1.029 150 V CA -0.298 62.046 62.300 0.073 0.000 0.874 150 V CB 1.401 33.252 31.823 0.046 0.000 0.985 150 V HN 1.090 nan 8.190 nan 0.000 0.438 151 C N 2.324 121.652 119.300 0.046 0.000 3.266 151 C HA 0.992 5.452 4.460 -0.000 0.000 0.369 151 C C -0.292 174.721 174.990 0.038 0.000 1.580 151 C CA -0.078 58.964 59.018 0.041 0.000 1.165 151 C CB 1.284 29.052 27.740 0.047 0.000 1.835 151 C HN 1.164 nan 8.230 nan 0.000 0.433 152 S N -0.804 114.919 115.700 0.039 0.000 2.703 152 S HA 0.709 5.179 4.470 -0.000 0.000 0.273 152 S C -0.276 174.345 174.600 0.034 0.000 1.178 152 S CA 0.097 58.324 58.200 0.046 0.000 0.838 152 S CB 0.562 63.783 63.200 0.035 0.000 1.178 152 S HN 2.529 nan 8.310 nan 0.000 0.494 153 G N 0.423 109.242 108.800 0.030 0.000 2.494 153 G HA2 0.482 4.442 3.960 -0.000 0.000 0.297 153 G HA3 0.482 4.442 3.960 -0.000 0.000 0.297 153 G C -0.335 174.580 174.900 0.025 0.000 0.971 153 G CA 0.239 45.344 45.100 0.009 0.000 1.378 153 G HN 0.682 nan 8.290 nan 0.000 0.456 154 E N 2.724 122.944 120.200 0.033 0.000 2.552 154 E HA -0.028 4.322 4.350 -0.000 0.000 0.297 154 E C 0.741 177.375 176.600 0.057 0.000 1.038 154 E CA -0.680 55.745 56.400 0.041 0.000 0.856 154 E CB 0.800 30.522 29.700 0.037 0.000 1.222 154 E HN 0.346 nan 8.360 nan 0.000 0.422 155 M N 3.772 123.406 119.600 0.056 0.000 2.255 155 M HA -0.253 4.227 4.480 -0.000 0.000 0.260 155 M C 1.446 177.815 176.300 0.115 0.000 1.069 155 M CA 1.985 57.327 55.300 0.069 0.000 1.089 155 M CB -0.076 32.541 32.600 0.029 0.000 1.269 155 M HN 0.623 nan 8.290 nan 0.000 0.434 156 M N 0.316 119.974 119.600 0.096 0.000 2.106 156 M HA -0.165 4.315 4.480 -0.000 0.000 0.259 156 M C 2.464 178.862 176.300 0.163 0.000 1.068 156 M CA 2.038 57.432 55.300 0.156 0.000 1.100 156 M CB -2.115 30.544 32.600 0.098 0.000 1.351 156 M HN 0.570 nan 8.290 nan 0.000 0.404 157 A N 0.007 122.888 122.820 0.101 0.000 1.908 157 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 157 A C 2.269 179.901 177.584 0.080 0.000 1.181 157 A CA 1.936 54.018 52.037 0.075 0.000 0.627 157 A CB -0.574 18.458 19.000 0.052 0.000 0.818 157 A HN 0.516 nan 8.150 nan 0.000 0.445 158 M N -2.674 116.982 119.600 0.095 0.000 2.236 158 M HA -0.009 4.471 4.480 -0.000 0.000 0.266 158 M C 2.134 178.502 176.300 0.113 0.000 1.070 158 M CA 1.229 56.582 55.300 0.088 0.000 1.137 158 M CB -0.331 32.320 32.600 0.085 0.000 1.378 158 M HN 0.554 nan 8.290 nan 0.000 0.426 159 Y N 1.227 121.545 120.300 0.031 0.000 2.384 159 Y HA -0.199 4.351 4.550 -0.000 0.000 0.289 159 Y C 2.119 178.039 175.900 0.034 0.000 1.152 159 Y CA 1.221 59.340 58.100 0.032 0.000 1.258 159 Y CB -0.290 38.188 38.460 0.031 0.000 0.979 159 Y HN 0.158 nan 8.280 nan 0.000 0.549 160 A N 0.159 122.957 122.820 -0.037 0.000 1.878 160 A HA 0.105 4.425 4.320 -0.000 0.000 0.213 160 A C 2.453 179.989 177.584 -0.080 0.000 1.192 160 A CA 1.192 53.170 52.037 -0.098 0.000 0.619 160 A CB -1.432 17.571 19.000 0.004 0.000 0.837 160 A HN 0.504 nan 8.150 nan 0.000 0.446 161 A N 0.323 123.132 122.820 -0.018 0.000 1.986 161 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 161 A C 1.969 179.531 177.584 -0.035 0.000 1.171 161 A CA 2.031 54.066 52.037 -0.004 0.000 0.640 161 A CB -0.943 18.072 19.000 0.026 0.000 0.811 161 A HN 0.751 nan 8.150 nan 0.000 0.451 162 N N -0.811 117.854 118.700 -0.058 0.000 2.092 162 N HA -0.171 4.569 4.740 -0.000 0.000 0.189 162 N C 1.496 176.937 175.510 -0.116 0.000 1.040 162 N CA 1.356 54.366 53.050 -0.067 0.000 0.845 162 N CB -0.165 38.295 38.487 -0.045 0.000 1.017 162 N HN 0.499 nan 8.380 nan 0.000 0.426 163 N N 0.677 119.246 118.700 -0.218 0.000 2.272 163 N HA -0.085 4.655 4.740 -0.000 0.000 0.185 163 N C 1.555 176.986 175.510 -0.131 0.000 1.014 163 N CA 0.782 53.708 53.050 -0.206 0.000 0.870 163 N CB -0.036 38.250 38.487 -0.335 0.000 0.975 163 N HN 0.376 nan 8.380 nan 0.000 0.433 164 I N -0.393 120.103 120.570 -0.123 0.000 2.286 164 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 164 I C 1.929 177.959 176.117 -0.144 0.000 1.104 164 I CA 0.710 61.926 61.300 -0.140 0.000 1.397 164 I CB -0.207 37.720 38.000 -0.123 0.000 1.072 164 I HN 0.077 nan 8.210 nan 0.000 0.417 165 S N 0.977 116.618 115.700 -0.099 0.000 2.359 165 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 165 S C 1.908 176.471 174.600 -0.062 0.000 1.035 165 S CA 1.447 59.602 58.200 -0.074 0.000 1.018 165 S CB -0.253 62.922 63.200 -0.041 0.000 0.876 165 S HN 0.353 nan 8.310 nan 0.000 0.448 166 K N 0.668 121.036 120.400 -0.054 0.000 2.015 166 K HA -0.164 4.156 4.320 -0.000 0.000 0.216 166 K C 2.395 178.985 176.600 -0.018 0.000 1.052 166 K CA 1.457 57.725 56.287 -0.030 0.000 0.937 166 K CB -0.871 31.609 32.500 -0.034 0.000 0.719 166 K HN 0.452 nan 8.250 nan 0.000 0.446 167 G N 1.730 110.505 108.800 -0.041 0.000 2.476 167 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 167 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 167 G C 1.552 176.433 174.900 -0.031 0.000 1.164 167 G CA 1.120 46.204 45.100 -0.027 0.000 0.768 167 G HN 0.194 nan 8.290 nan 0.000 0.560 168 I N 0.482 120.983 120.570 -0.114 0.000 2.194 168 I HA -0.235 3.935 4.170 -0.000 0.000 0.246 168 I C 2.799 178.914 176.117 -0.003 0.000 1.093 168 I CA 0.853 62.085 61.300 -0.112 0.000 1.355 168 I CB -0.291 37.629 38.000 -0.132 0.000 1.046 168 I HN 0.071 nan 8.210 nan 0.000 0.413 169 V N 0.625 120.546 119.914 0.012 0.000 2.295 169 V HA -0.292 3.828 4.120 -0.000 0.000 0.246 169 V C 2.446 178.584 176.094 0.074 0.000 1.049 169 V CA 1.951 64.270 62.300 0.031 0.000 1.024 169 V CB -0.738 31.092 31.823 0.012 0.000 0.648 169 V HN 0.342 nan 8.190 nan 0.000 0.447 170 K N -0.506 119.961 120.400 0.111 0.000 2.259 170 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 170 K C 1.594 178.217 176.600 0.038 0.000 1.044 170 K CA 2.087 58.432 56.287 0.096 0.000 0.931 170 K CB -0.294 32.315 32.500 0.183 0.000 0.726 170 K HN 0.646 nan 8.250 nan 0.000 0.467 171 Y N -2.359 117.914 120.300 -0.046 0.000 2.589 171 Y HA 0.405 4.955 4.550 -0.000 0.000 0.271 171 Y C 1.861 177.735 175.900 -0.044 0.000 1.107 171 Y CA -0.045 58.029 58.100 -0.044 0.000 1.273 171 Y CB -0.648 37.781 38.460 -0.052 0.000 1.266 171 Y HN 0.013 nan 8.280 nan 0.000 0.504 172 A N 1.562 124.455 122.820 0.122 0.000 2.104 172 A HA -0.351 3.969 4.320 -0.000 0.000 0.223 172 A C 1.746 179.344 177.584 0.024 0.000 1.164 172 A CA 2.564 54.627 52.037 0.044 0.000 0.659 172 A CB -1.018 17.992 19.000 0.016 0.000 0.808 172 A HN 0.731 nan 8.150 nan 0.000 0.465 173 N N 0.065 118.775 118.700 0.018 0.000 2.197 173 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 173 N C 1.338 176.845 175.510 -0.005 0.000 1.030 173 N CA 1.520 54.570 53.050 -0.001 0.000 0.851 173 N CB -0.827 37.653 38.487 -0.013 0.000 1.003 173 N HN 0.413 nan 8.380 nan 0.000 0.430 174 S N -1.584 114.110 115.700 -0.010 0.000 2.710 174 S HA 0.511 4.981 4.470 -0.000 0.000 0.224 174 S C 0.572 175.177 174.600 0.009 0.000 0.948 174 S CA -0.310 57.881 58.200 -0.015 0.000 0.949 174 S CB -0.555 62.617 63.200 -0.047 0.000 0.778 174 S HN 0.584 nan 8.310 nan 0.000 0.498 175 G N 0.361 109.175 108.800 0.024 0.000 2.749 175 G HA2 0.491 4.451 3.960 -0.000 0.000 0.300 175 G HA3 0.491 4.451 3.960 -0.000 0.000 0.300 175 G C -0.081 174.825 174.900 0.010 0.000 1.352 175 G CA -0.169 44.949 45.100 0.029 0.000 0.789 175 G HN 0.387 nan 8.290 nan 0.000 0.509 176 S N -1.120 114.579 115.700 -0.001 0.000 2.554 176 S HA 0.293 4.763 4.470 -0.000 0.000 0.226 176 S C 0.631 175.216 174.600 -0.026 0.000 0.980 176 S CA -0.156 58.036 58.200 -0.014 0.000 0.939 176 S CB 0.299 63.487 63.200 -0.020 0.000 0.832 176 S HN 0.541 nan 8.310 nan 0.000 0.486 177 V N 3.353 123.250 119.914 -0.028 0.000 2.763 177 V HA 0.312 4.432 4.120 -0.000 0.000 0.306 177 V C 0.455 176.516 176.094 -0.055 0.000 1.059 177 V CA 0.182 62.449 62.300 -0.055 0.000 1.138 177 V CB -0.051 31.727 31.823 -0.075 0.000 0.940 177 V HN 0.449 nan 8.190 nan 0.000 0.489 178 R N 2.472 122.925 120.500 -0.078 0.000 2.781 178 R HA 0.517 4.857 4.340 -0.000 0.000 0.269 178 R C -1.448 174.787 176.300 -0.108 0.000 1.025 178 R CA -1.061 54.995 56.100 -0.073 0.000 0.914 178 R CB 1.780 32.047 30.300 -0.055 0.000 1.236 178 R HN 0.517 nan 8.270 nan 0.000 0.465 179 L N 1.579 122.751 121.223 -0.085 0.000 2.321 179 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 179 L C 1.092 177.918 176.870 -0.074 0.000 1.050 179 L CA 0.309 55.095 54.840 -0.091 0.000 0.893 179 L CB 0.884 42.917 42.059 -0.044 0.000 1.272 179 L HN 0.887 nan 8.230 nan 0.000 0.435 180 G N 3.133 111.805 108.800 -0.212 0.000 2.476 180 G HA2 0.252 4.212 3.960 -0.000 0.000 0.218 180 G HA3 0.252 4.212 3.960 -0.000 0.000 0.218 180 G C 0.641 175.685 174.900 0.240 0.000 1.164 180 G CA 0.822 45.869 45.100 -0.087 0.000 0.768 180 G HN 1.086 nan 8.290 nan 0.000 0.560 181 G N -1.990 106.996 108.800 0.310 0.000 2.325 181 G HA2 0.426 4.386 3.960 -0.000 0.000 0.295 181 G HA3 0.426 4.386 3.960 -0.000 0.000 0.295 181 G C -1.635 173.437 174.900 0.287 0.000 1.274 181 G CA -0.819 44.459 45.100 0.298 0.000 0.857 181 G HN 0.344 nan 8.290 nan 0.000 0.499 182 L N -0.106 121.231 121.223 0.191 0.000 2.319 182 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 182 L C -0.503 176.440 176.870 0.122 0.000 1.011 182 L CA -1.036 53.893 54.840 0.149 0.000 0.818 182 L CB 2.153 44.271 42.059 0.098 0.000 1.316 182 L HN 0.384 nan 8.230 nan 0.000 0.432 183 I N 1.372 122.003 120.570 0.103 0.000 2.447 183 I HA 0.227 4.397 4.170 -0.000 0.000 0.287 183 I C -0.751 175.402 176.117 0.061 0.000 1.023 183 I CA -0.391 60.953 61.300 0.073 0.000 1.083 183 I CB 2.213 40.245 38.000 0.054 0.000 1.245 183 I HN 0.539 nan 8.210 nan 0.000 0.434 184 C N 6.666 126.011 119.300 0.076 0.000 2.255 184 C HA 0.362 4.822 4.460 -0.000 0.000 0.326 184 C C 0.248 175.199 174.990 -0.066 0.000 1.258 184 C CA -0.470 58.612 59.018 0.106 0.000 1.676 184 C CB -0.816 27.119 27.740 0.325 0.000 2.314 184 C HN 0.756 nan 8.230 nan 0.000 0.509 185 N N 4.005 122.660 118.700 -0.074 0.000 2.406 185 N HA 0.090 4.830 4.740 -0.000 0.000 0.251 185 N C -0.227 175.178 175.510 -0.176 0.000 1.069 185 N CA -0.103 52.847 53.050 -0.166 0.000 0.947 185 N CB 0.869 39.309 38.487 -0.078 0.000 1.111 185 N HN 0.764 nan 8.380 nan 0.000 0.497 186 S N 2.324 117.783 115.700 -0.402 0.000 2.673 186 S HA -0.056 4.414 4.470 -0.000 0.000 0.308 186 S C 0.869 175.430 174.600 -0.066 0.000 1.246 186 S CA 0.226 58.294 58.200 -0.219 0.000 1.077 186 S CB 0.131 63.127 63.200 -0.341 0.000 0.814 186 S HN 0.502 nan 8.310 nan 0.000 0.503 187 R N 3.576 124.086 120.500 0.017 0.000 2.652 187 R HA 0.165 4.505 4.340 -0.000 0.000 0.372 187 R C -0.037 176.278 176.300 0.026 0.000 1.104 187 R CA -0.305 55.801 56.100 0.011 0.000 1.072 187 R CB -0.376 29.935 30.300 0.018 0.000 1.367 187 R HN 0.770 nan 8.270 nan 0.000 0.577 188 N N 1.644 120.368 118.700 0.040 0.000 2.686 188 N HA -0.147 4.593 4.740 -0.000 0.000 0.261 188 N C -0.957 174.576 175.510 0.040 0.000 1.001 188 N CA 1.292 54.368 53.050 0.043 0.000 0.764 188 N CB -0.478 38.021 38.487 0.020 0.000 0.898 188 N HN 0.166 nan 8.380 nan 0.000 0.544 189 T N 0.507 115.092 114.554 0.051 0.000 2.885 189 T HA 0.284 4.634 4.350 -0.000 0.000 0.285 189 T C -0.205 174.508 174.700 0.021 0.000 1.019 189 T CA -0.635 61.484 62.100 0.033 0.000 1.010 189 T CB 1.446 70.331 68.868 0.029 0.000 1.022 189 T HN 0.015 nan 8.240 nan 0.000 0.466 190 D N 2.035 122.444 120.400 0.015 0.000 2.390 190 D HA 0.320 4.960 4.640 -0.000 0.000 0.249 190 D C 0.482 176.778 176.300 -0.007 0.000 1.144 190 D CA -0.055 53.949 54.000 0.007 0.000 0.880 190 D CB 0.382 41.193 40.800 0.019 0.000 1.182 190 D HN 0.458 nan 8.370 nan 0.000 0.451 191 R N 1.224 121.699 120.500 -0.042 0.000 3.770 191 R HA -0.280 4.060 4.340 -0.000 0.000 0.305 191 R C 0.928 177.111 176.300 -0.196 0.000 1.184 191 R CA 0.718 56.769 56.100 -0.082 0.000 0.823 191 R CB -1.593 28.733 30.300 0.044 0.000 1.285 191 R HN 0.642 nan 8.270 nan 0.000 0.499 192 E N 1.871 121.971 120.200 -0.167 0.000 2.051 192 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 192 E C 1.646 178.065 176.600 -0.301 0.000 0.991 192 E CA 1.732 58.033 56.400 -0.164 0.000 0.799 192 E CB 0.045 29.746 29.700 0.003 0.000 0.748 192 E HN 0.504 nan 8.360 nan 0.000 0.449 193 D N 0.275 120.356 120.400 -0.532 0.000 2.218 193 D HA -0.220 4.420 4.640 -0.000 0.000 0.204 193 D C 1.429 177.467 176.300 -0.437 0.000 0.976 193 D CA 1.126 54.683 54.000 -0.739 0.000 0.853 193 D CB -0.356 39.721 40.800 -1.205 0.000 0.939 193 D HN 0.408 nan 8.370 nan 0.000 0.481 194 E N 0.129 120.095 120.200 -0.389 0.000 2.028 194 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 194 E C 2.214 178.471 176.600 -0.571 0.000 0.984 194 E CA 0.346 56.546 56.400 -0.333 0.000 0.800 194 E CB -0.204 29.380 29.700 -0.193 0.000 0.758 194 E HN 0.129 nan 8.360 nan 0.000 0.448 195 L N 1.511 122.153 121.223 -0.968 0.000 2.043 195 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 195 L C 1.953 178.529 176.870 -0.490 0.000 1.075 195 L CA 1.647 55.745 54.840 -1.238 0.000 0.752 195 L CB -0.339 41.196 42.059 -0.873 0.000 0.891 195 L HN 0.129 nan 8.230 nan 0.000 0.432 196 I N -0.490 119.902 120.570 -0.296 0.000 2.193 196 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 196 I C 2.646 178.713 176.117 -0.083 0.000 1.084 196 I CA 1.422 62.645 61.300 -0.128 0.000 1.365 196 I CB -1.058 36.905 38.000 -0.061 0.000 1.064 196 I HN 0.262 nan 8.210 nan 0.000 0.410 197 I N 1.283 121.793 120.570 -0.100 0.000 2.194 197 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 197 I C 2.822 178.935 176.117 -0.007 0.000 1.093 197 I CA 1.539 62.813 61.300 -0.043 0.000 1.355 197 I CB -0.545 37.423 38.000 -0.053 0.000 1.046 197 I HN 0.161 nan 8.210 nan 0.000 0.413 198 A N 0.968 123.782 122.820 -0.010 0.000 1.873 198 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 198 A C 2.400 180.031 177.584 0.078 0.000 1.193 198 A CA 2.012 54.103 52.037 0.090 0.000 0.629 198 A CB -1.050 18.101 19.000 0.251 0.000 0.826 198 A HN 0.483 nan 8.150 nan 0.000 0.447 199 L N -0.754 120.498 121.223 0.049 0.000 2.012 199 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 199 L C 2.826 179.722 176.870 0.043 0.000 1.073 199 L CA 1.768 56.640 54.840 0.053 0.000 0.748 199 L CB -0.443 41.638 42.059 0.035 0.000 0.891 199 L HN 0.416 nan 8.230 nan 0.000 0.431 200 A N 0.357 123.197 122.820 0.033 0.000 1.892 200 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 200 A C 1.997 179.605 177.584 0.040 0.000 1.188 200 A CA 2.241 54.301 52.037 0.038 0.000 0.631 200 A CB -0.938 18.086 19.000 0.039 0.000 0.822 200 A HN 0.673 nan 8.150 nan 0.000 0.447 201 N N -0.161 118.564 118.700 0.041 0.000 2.104 201 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 201 N C 1.560 177.094 175.510 0.040 0.000 1.024 201 N CA 1.697 54.771 53.050 0.041 0.000 0.853 201 N CB -0.352 38.161 38.487 0.043 0.000 1.008 201 N HN 0.337 nan 8.380 nan 0.000 0.424 202 K N 0.945 121.373 120.400 0.045 0.000 2.152 202 K HA 0.021 4.341 4.320 -0.000 0.000 0.206 202 K C 1.816 178.437 176.600 0.034 0.000 1.048 202 K CA 0.466 56.779 56.287 0.042 0.000 0.933 202 K CB -0.270 32.261 32.500 0.052 0.000 0.721 202 K HN 0.133 nan 8.250 nan 0.000 0.447 203 L N -1.591 119.651 121.223 0.033 0.000 2.270 203 L HA 0.106 4.446 4.340 -0.000 0.000 0.210 203 L C 1.320 178.204 176.870 0.024 0.000 1.104 203 L CA 1.707 56.562 54.840 0.026 0.000 0.804 203 L CB -0.897 41.177 42.059 0.025 0.000 0.937 203 L HN 0.520 nan 8.230 nan 0.000 0.450 204 G N -0.615 108.202 108.800 0.029 0.000 2.163 204 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.213 204 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.213 204 G C 0.565 175.485 174.900 0.033 0.000 0.991 204 G CA 0.605 45.722 45.100 0.028 0.000 0.653 204 G HN 0.351 nan 8.290 nan 0.000 0.518 205 T N -0.652 113.926 114.554 0.039 0.000 2.923 205 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 205 T C 0.082 174.817 174.700 0.059 0.000 1.137 205 T CA 1.099 63.230 62.100 0.052 0.000 0.958 205 T CB 0.988 69.890 68.868 0.058 0.000 1.961 205 T HN 1.059 nan 8.240 nan 0.000 0.586 206 Q N -0.022 119.823 119.800 0.077 0.000 2.482 206 Q HA 0.491 4.831 4.340 -0.000 0.000 0.286 206 Q C -1.055 174.997 176.000 0.087 0.000 1.007 206 Q CA -0.778 55.069 55.803 0.074 0.000 0.801 206 Q CB 1.565 30.349 28.738 0.077 0.000 1.455 206 Q HN 0.654 nan 8.270 nan 0.000 0.398 207 M N 3.159 122.800 119.600 0.069 0.000 2.435 207 M HA 0.232 4.712 4.480 -0.000 0.000 0.344 207 M C -0.209 176.144 176.300 0.089 0.000 1.329 207 M CA -0.461 54.884 55.300 0.074 0.000 1.320 207 M CB 0.353 32.979 32.600 0.043 0.000 1.309 207 M HN 1.007 nan 8.290 nan 0.000 0.451 208 I N 3.924 124.557 120.570 0.105 0.000 2.113 208 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 208 I C 0.391 176.597 176.117 0.149 0.000 1.057 208 I CA 2.142 63.498 61.300 0.093 0.000 1.314 208 I CB -0.189 37.817 38.000 0.010 0.000 1.022 208 I HN 0.862 nan 8.210 nan 0.000 0.408 209 H N -2.409 116.681 119.070 0.033 0.000 3.037 209 H HA 0.332 4.888 4.556 -0.000 0.000 0.336 209 H C -1.675 173.728 175.328 0.126 0.000 1.323 209 H CA -1.189 54.894 56.048 0.059 0.000 1.159 209 H CB 0.787 30.555 29.762 0.010 0.000 1.882 209 H HN -0.077 nan 8.280 nan 0.000 0.535 210 F N 4.566 123.937 119.950 -0.965 0.000 2.347 210 F HA 0.488 5.015 4.527 -0.000 0.000 0.366 210 F C -1.234 174.161 175.800 -0.675 0.000 1.107 210 F CA -0.713 56.927 58.000 -0.601 0.000 1.058 210 F CB 0.617 39.394 39.000 -0.371 0.000 1.236 210 F HN 0.330 nan 8.300 nan 0.000 0.456 211 V N 9.134 128.616 119.914 -0.719 0.000 2.405 211 V HA 0.230 4.350 4.120 -0.000 0.000 0.264 211 V C -1.733 173.895 176.094 -0.776 0.000 1.048 211 V CA -1.321 60.683 62.300 -0.493 0.000 0.966 211 V CB 0.039 31.777 31.823 -0.142 0.000 1.015 211 V HN 0.593 nan 8.190 nan 0.000 0.477 212 P HA 0.167 nan 4.420 nan 0.000 0.275 212 P C -0.578 176.545 177.300 -0.296 0.000 1.266 212 P CA -0.738 62.077 63.100 -0.475 0.000 0.793 212 P CB 1.089 32.648 31.700 -0.235 0.000 1.074 213 R N 1.141 121.529 120.500 -0.188 0.000 2.666 213 R HA 0.189 4.529 4.340 -0.000 0.000 0.275 213 R C -0.214 176.033 176.300 -0.088 0.000 1.266 213 R CA -0.404 55.622 56.100 -0.123 0.000 1.401 213 R CB -0.369 29.878 30.300 -0.087 0.000 1.145 213 R HN 0.389 nan 8.270 nan 0.000 0.581 214 D N 0.876 121.217 120.400 -0.098 0.000 2.283 214 D HA -0.017 4.623 4.640 -0.000 0.000 0.248 214 D C 0.078 176.344 176.300 -0.056 0.000 1.072 214 D CA -0.116 53.840 54.000 -0.074 0.000 0.929 214 D CB 1.315 42.061 40.800 -0.090 0.000 1.182 214 D HN 0.505 nan 8.370 nan 0.000 0.433 215 N N 2.314 120.989 118.700 -0.042 0.000 2.422 215 N HA -0.113 4.627 4.740 -0.000 0.000 0.181 215 N C 1.729 177.209 175.510 -0.051 0.000 1.080 215 N CA 0.097 53.121 53.050 -0.043 0.000 0.893 215 N CB 0.274 38.741 38.487 -0.033 0.000 0.973 215 N HN 0.271 nan 8.380 nan 0.000 0.456 216 V N 0.874 120.767 119.914 -0.034 0.000 2.688 216 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 216 V C 2.088 178.125 176.094 -0.094 0.000 1.084 216 V CA 1.231 63.516 62.300 -0.026 0.000 1.103 216 V CB -0.301 31.551 31.823 0.048 0.000 0.688 216 V HN 0.089 nan 8.190 nan 0.000 0.480 217 V N -0.325 119.551 119.914 -0.063 0.000 2.261 217 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 217 V C 2.471 178.500 176.094 -0.110 0.000 1.047 217 V CA 2.265 64.531 62.300 -0.056 0.000 1.015 217 V CB -0.787 31.030 31.823 -0.010 0.000 0.642 217 V HN 0.516 nan 8.190 nan 0.000 0.446 218 Q N -0.669 119.070 119.800 -0.100 0.000 2.439 218 Q HA -0.119 4.221 4.340 -0.000 0.000 0.211 218 Q C 2.189 178.095 176.000 -0.157 0.000 0.978 218 Q CA 1.182 56.922 55.803 -0.105 0.000 0.897 218 Q CB -0.425 28.268 28.738 -0.075 0.000 0.956 218 Q HN 0.530 nan 8.270 nan 0.000 0.483 219 R N -0.551 119.807 120.500 -0.236 0.000 2.055 219 R HA 0.020 4.360 4.340 -0.000 0.000 0.226 219 R C 2.005 177.995 176.300 -0.516 0.000 1.135 219 R CA 1.118 56.995 56.100 -0.371 0.000 0.959 219 R CB -0.267 29.741 30.300 -0.487 0.000 0.854 219 R HN 0.265 nan 8.270 nan 0.000 0.431 220 A N 1.140 123.602 122.820 -0.596 0.000 1.883 220 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 220 A C 1.912 179.369 177.584 -0.212 0.000 1.186 220 A CA 1.824 53.595 52.037 -0.443 0.000 0.624 220 A CB -0.609 18.245 19.000 -0.243 0.000 0.822 220 A HN 0.484 nan 8.150 nan 0.000 0.444 221 E N -0.374 119.729 120.200 -0.161 0.000 2.070 221 E HA -0.220 4.130 4.350 -0.000 0.000 0.197 221 E C 1.921 178.469 176.600 -0.087 0.000 1.004 221 E CA 1.548 57.888 56.400 -0.099 0.000 0.805 221 E CB -0.401 29.248 29.700 -0.084 0.000 0.744 221 E HN 0.730 nan 8.360 nan 0.000 0.451 222 I N 0.415 120.920 120.570 -0.108 0.000 2.286 222 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 222 I C 2.418 178.491 176.117 -0.074 0.000 1.115 222 I CA 0.924 62.174 61.300 -0.082 0.000 1.392 222 I CB -0.125 37.822 38.000 -0.089 0.000 1.065 222 I HN -0.065 nan 8.210 nan 0.000 0.418 223 R N 0.800 121.237 120.500 -0.105 0.000 2.307 223 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 223 R C 0.784 177.053 176.300 -0.052 0.000 1.000 223 R CA 0.358 56.414 56.100 -0.074 0.000 1.023 223 R CB -0.080 30.177 30.300 -0.072 0.000 0.908 223 R HN 0.173 nan 8.270 nan 0.000 0.473 224 R N -1.315 119.166 120.500 -0.031 0.000 3.922 224 R HA -0.177 4.163 4.340 -0.000 0.000 0.447 224 R C -0.007 176.362 176.300 0.116 0.000 1.035 224 R CA 1.562 57.681 56.100 0.032 0.000 1.289 224 R CB -2.034 28.302 30.300 0.060 0.000 1.906 224 R HN 0.317 nan 8.270 nan 0.000 0.540 225 M N -0.767 118.873 119.600 0.066 0.000 2.849 225 M HA 0.519 4.999 4.480 -0.000 0.000 0.299 225 M C 0.628 176.927 176.300 -0.002 0.000 1.223 225 M CA -0.614 54.757 55.300 0.118 0.000 0.856 225 M CB 1.227 33.910 32.600 0.138 0.000 1.680 225 M HN 0.007 nan 8.290 nan 0.000 0.506 226 T N -1.498 113.024 114.554 -0.054 0.000 2.918 226 T HA 0.392 4.742 4.350 -0.000 0.000 0.283 226 T C 1.146 175.822 174.700 -0.040 0.000 1.001 226 T CA -0.929 61.102 62.100 -0.115 0.000 1.041 226 T CB 1.323 70.046 68.868 -0.242 0.000 1.028 226 T HN 0.462 nan 8.240 nan 0.000 0.511 227 V N 1.704 121.622 119.914 0.008 0.000 2.439 227 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 227 V C 2.440 178.592 176.094 0.097 0.000 1.074 227 V CA 1.489 63.860 62.300 0.118 0.000 1.076 227 V CB -1.012 30.954 31.823 0.238 0.000 0.664 227 V HN 0.777 nan 8.190 nan 0.000 0.461 228 I N -0.172 120.388 120.570 -0.017 0.000 2.193 228 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 228 I C 2.558 178.622 176.117 -0.089 0.000 1.084 228 I CA 1.588 62.851 61.300 -0.061 0.000 1.365 228 I CB -1.053 36.864 38.000 -0.139 0.000 1.064 228 I HN 0.441 nan 8.210 nan 0.000 0.410 229 E N -0.325 119.723 120.200 -0.253 0.000 2.265 229 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 229 E C 2.124 178.755 176.600 0.052 0.000 0.996 229 E CA 0.955 57.292 56.400 -0.105 0.000 0.832 229 E CB 0.010 29.617 29.700 -0.156 0.000 0.756 229 E HN 0.480 nan 8.360 nan 0.000 0.491 230 Y N 0.653 120.920 120.300 -0.055 0.000 2.177 230 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 230 Y C 0.683 176.574 175.900 -0.015 0.000 1.117 230 Y CA 1.249 59.331 58.100 -0.030 0.000 1.114 230 Y CB 0.607 39.047 38.460 -0.034 0.000 1.017 230 Y HN -0.168 nan 8.280 nan 0.000 0.505 231 D N 0.545 120.906 120.400 -0.066 0.000 2.405 231 D HA 0.205 4.845 4.640 -0.000 0.000 0.264 231 D C -2.356 173.932 176.300 -0.019 0.000 1.240 231 D CA -1.978 51.941 54.000 -0.136 0.000 0.893 231 D CB 1.178 41.937 40.800 -0.068 0.000 1.198 231 D HN 0.105 nan 8.370 nan 0.000 0.514 232 P HA -0.081 nan 4.420 nan 0.000 0.234 232 P C 0.412 177.713 177.300 0.002 0.000 1.162 232 P CA 0.568 63.673 63.100 0.008 0.000 0.759 232 P CB 0.327 32.040 31.700 0.022 0.000 0.813 233 K N -1.414 118.979 120.400 -0.012 0.000 2.402 233 K HA 0.332 4.652 4.320 -0.000 0.000 0.204 233 K C 1.057 177.651 176.600 -0.010 0.000 1.056 233 K CA -0.275 56.005 56.287 -0.012 0.000 1.069 233 K CB 0.792 33.280 32.500 -0.020 0.000 0.888 233 K HN 0.008 nan 8.250 nan 0.000 0.546 234 A N 1.994 124.814 122.820 -0.001 0.000 2.409 234 A HA 0.040 4.360 4.320 -0.000 0.000 0.246 234 A C 0.958 178.531 177.584 -0.019 0.000 1.099 234 A CA 0.075 52.113 52.037 0.002 0.000 0.789 234 A CB 0.392 19.412 19.000 0.032 0.000 1.053 234 A HN 0.171 nan 8.150 nan 0.000 0.503 235 K N -0.420 119.962 120.400 -0.029 0.000 1.984 235 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 235 K C 2.033 178.578 176.600 -0.092 0.000 1.046 235 K CA 1.628 57.886 56.287 -0.048 0.000 0.934 235 K CB -0.211 32.264 32.500 -0.042 0.000 0.717 235 K HN 0.653 nan 8.250 nan 0.000 0.438 236 Q N 1.093 120.818 119.800 -0.124 0.000 2.248 236 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 236 Q C 1.848 177.655 176.000 -0.321 0.000 0.984 236 Q CA 1.770 57.417 55.803 -0.260 0.000 0.875 236 Q CB -0.349 28.246 28.738 -0.238 0.000 0.910 236 Q HN 0.389 nan 8.270 nan 0.000 0.433 237 A N 0.313 123.062 122.820 -0.118 0.000 1.858 237 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 237 A C 1.798 179.358 177.584 -0.039 0.000 1.190 237 A CA 1.715 53.742 52.037 -0.017 0.000 0.617 237 A CB -0.660 18.353 19.000 0.022 0.000 0.827 237 A HN 0.403 nan 8.150 nan 0.000 0.443 238 D N -0.450 119.914 120.400 -0.060 0.000 2.350 238 D HA -0.079 4.561 4.640 -0.000 0.000 0.216 238 D C 1.667 177.908 176.300 -0.098 0.000 0.968 238 D CA 0.522 54.489 54.000 -0.056 0.000 0.894 238 D CB -0.052 40.723 40.800 -0.042 0.000 0.909 238 D HN 0.454 nan 8.370 nan 0.000 0.520 239 E N 0.112 120.213 120.200 -0.164 0.000 2.028 239 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 239 E C 2.030 178.490 176.600 -0.233 0.000 0.984 239 E CA 0.697 56.980 56.400 -0.196 0.000 0.800 239 E CB -0.277 29.246 29.700 -0.296 0.000 0.758 239 E HN 0.397 nan 8.360 nan 0.000 0.448 240 Y N 1.197 121.423 120.300 -0.122 0.000 2.181 240 Y HA -0.099 4.451 4.550 -0.000 0.000 0.288 240 Y C 2.462 178.239 175.900 -0.206 0.000 1.146 240 Y CA 0.915 58.917 58.100 -0.163 0.000 1.164 240 Y CB -0.564 37.818 38.460 -0.130 0.000 0.982 240 Y HN -0.011 nan 8.280 nan 0.000 0.515 241 R N -0.177 120.326 120.500 0.005 0.000 2.139 241 R HA -0.187 4.153 4.340 -0.000 0.000 0.243 241 R C 2.390 178.623 176.300 -0.112 0.000 1.145 241 R CA 1.132 57.203 56.100 -0.049 0.000 0.976 241 R CB -0.604 29.677 30.300 -0.031 0.000 0.866 241 R HN 0.350 nan 8.270 nan 0.000 0.449 242 A N 0.973 123.679 122.820 -0.190 0.000 1.969 242 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 242 A C 2.027 179.424 177.584 -0.312 0.000 1.169 242 A CA 0.857 52.739 52.037 -0.257 0.000 0.635 242 A CB -0.253 18.532 19.000 -0.358 0.000 0.810 242 A HN 0.223 nan 8.150 nan 0.000 0.445 243 L N -0.471 120.526 121.223 -0.377 0.000 2.156 243 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 243 L C 2.547 179.306 176.870 -0.185 0.000 1.095 243 L CA 1.835 56.519 54.840 -0.260 0.000 0.770 243 L CB -0.832 41.133 42.059 -0.156 0.000 0.914 243 L HN 0.311 nan 8.230 nan 0.000 0.439 244 A N -0.115 122.606 122.820 -0.165 0.000 1.877 244 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 244 A C 2.414 179.937 177.584 -0.101 0.000 1.186 244 A CA 1.762 53.705 52.037 -0.157 0.000 0.620 244 A CB -0.494 18.428 19.000 -0.129 0.000 0.822 244 A HN 0.476 nan 8.150 nan 0.000 0.443 245 R N -0.199 120.256 120.500 -0.076 0.000 2.082 245 R HA -0.138 4.202 4.340 -0.000 0.000 0.234 245 R C 2.308 178.600 176.300 -0.014 0.000 1.136 245 R CA 1.805 57.887 56.100 -0.030 0.000 0.935 245 R CB -0.405 29.876 30.300 -0.031 0.000 0.842 245 R HN 0.496 nan 8.270 nan 0.000 0.430 246 K N 0.236 120.612 120.400 -0.040 0.000 2.052 246 K HA -0.203 4.117 4.320 -0.000 0.000 0.215 246 K C 2.123 178.727 176.600 0.007 0.000 1.053 246 K CA 2.019 58.297 56.287 -0.015 0.000 0.934 246 K CB -0.386 32.094 32.500 -0.033 0.000 0.717 246 K HN 0.024 nan 8.250 nan 0.000 0.450 247 V N 0.960 120.846 119.914 -0.046 0.000 2.295 247 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 247 V C 2.303 178.506 176.094 0.183 0.000 1.049 247 V CA 1.598 63.899 62.300 0.002 0.000 1.024 247 V CB -0.424 31.336 31.823 -0.105 0.000 0.648 247 V HN 0.116 nan 8.190 nan 0.000 0.447 248 V N 0.224 120.230 119.914 0.154 0.000 2.370 248 V HA -0.273 3.847 4.120 -0.000 0.000 0.252 248 V C 1.485 177.712 176.094 0.221 0.000 1.068 248 V CA 2.243 64.708 62.300 0.276 0.000 1.061 248 V CB -0.518 31.416 31.823 0.186 0.000 0.656 248 V HN 0.622 nan 8.190 nan 0.000 0.455 249 D N -0.827 119.661 120.400 0.147 0.000 2.501 249 D HA 0.150 4.790 4.640 -0.000 0.000 0.226 249 D C 0.336 176.708 176.300 0.120 0.000 1.198 249 D CA -0.157 53.915 54.000 0.119 0.000 0.830 249 D CB -0.136 40.714 40.800 0.084 0.000 1.014 249 D HN 0.430 nan 8.370 nan 0.000 0.496 250 N N 1.178 119.974 118.700 0.160 0.000 2.416 250 N HA -0.045 4.695 4.740 -0.000 0.000 0.246 250 N C 0.993 176.587 175.510 0.140 0.000 1.260 250 N CA 0.474 53.626 53.050 0.170 0.000 0.897 250 N CB 0.717 39.372 38.487 0.279 0.000 1.110 250 N HN -0.274 nan 8.380 nan 0.000 0.439 251 K N 1.994 122.463 120.400 0.115 0.000 2.538 251 K HA 0.159 4.479 4.320 -0.000 0.000 0.215 251 K C 0.246 176.890 176.600 0.074 0.000 1.345 251 K CA 0.066 56.403 56.287 0.083 0.000 0.985 251 K CB 0.151 32.690 32.500 0.065 0.000 1.116 251 K HN 0.422 nan 8.250 nan 0.000 0.582 252 L N 2.905 124.182 121.223 0.090 0.000 2.933 252 L HA 0.030 4.370 4.340 -0.000 0.000 0.258 252 L C -0.148 176.755 176.870 0.056 0.000 1.253 252 L CA 0.325 55.210 54.840 0.075 0.000 1.096 252 L CB -0.453 41.660 42.059 0.089 0.000 1.432 252 L HN -0.129 nan 8.230 nan 0.000 0.418 253 L N 1.168 122.415 121.223 0.039 0.000 2.536 253 L HA 0.178 4.518 4.340 -0.000 0.000 0.282 253 L C 0.422 177.292 176.870 0.000 0.000 1.147 253 L CA 0.407 55.249 54.840 0.003 0.000 0.936 253 L CB -0.535 41.521 42.059 -0.005 0.000 1.279 253 L HN 0.085 nan 8.230 nan 0.000 0.461 254 V N 1.723 121.635 119.914 -0.003 0.000 3.145 254 V HA 0.624 4.744 4.120 -0.000 0.000 0.311 254 V C -0.028 176.060 176.094 -0.010 0.000 1.238 254 V CA -1.047 61.253 62.300 -0.000 0.000 1.066 254 V CB 2.806 34.636 31.823 0.012 0.000 1.144 254 V HN 0.340 nan 8.190 nan 0.000 0.465 255 I N 3.390 123.957 120.570 -0.005 0.000 2.330 255 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 255 I C -2.171 173.944 176.117 -0.003 0.000 1.025 255 I CA -1.848 59.448 61.300 -0.008 0.000 1.197 255 I CB 1.923 39.921 38.000 -0.003 0.000 1.358 255 I HN 0.637 nan 8.210 nan 0.000 0.467 256 P HA -0.002 nan 4.420 nan 0.000 0.269 256 P C -1.050 176.251 177.300 0.002 0.000 1.217 256 P CA -0.148 62.951 63.100 -0.002 0.000 0.783 256 P CB 0.675 32.369 31.700 -0.010 0.000 0.898 257 N N 1.820 120.524 118.700 0.008 0.000 2.706 257 N HA 0.294 5.034 4.740 -0.000 0.000 0.240 257 N C -2.426 173.090 175.510 0.011 0.000 1.039 257 N CA -1.376 51.680 53.050 0.010 0.000 0.888 257 N CB 0.250 38.745 38.487 0.013 0.000 1.128 257 N HN 0.258 nan 8.380 nan 0.000 0.512 258 P HA 0.049 nan 4.420 nan 0.000 0.269 258 P C 0.271 177.582 177.300 0.018 0.000 1.205 258 P CA 0.124 63.229 63.100 0.008 0.000 0.780 258 P CB 0.724 32.425 31.700 0.002 0.000 0.858 259 I N -2.879 117.706 120.570 0.025 0.000 3.170 259 I HA 0.678 4.848 4.170 -0.000 0.000 0.312 259 I C -0.072 176.071 176.117 0.044 0.000 1.085 259 I CA -1.049 60.272 61.300 0.035 0.000 0.999 259 I CB 2.082 40.108 38.000 0.044 0.000 1.233 259 I HN 0.254 nan 8.210 nan 0.000 0.467 260 T N -0.622 113.960 114.554 0.047 0.000 2.918 260 T HA 0.227 4.577 4.350 -0.000 0.000 0.283 260 T C 0.946 175.688 174.700 0.071 0.000 1.001 260 T CA -0.760 61.373 62.100 0.054 0.000 1.041 260 T CB 1.565 70.458 68.868 0.042 0.000 1.028 260 T HN 0.745 nan 8.240 nan 0.000 0.511 261 M N 1.006 120.658 119.600 0.087 0.000 2.144 261 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 261 M C 1.035 177.374 176.300 0.065 0.000 1.067 261 M CA 2.117 57.477 55.300 0.099 0.000 1.095 261 M CB -1.337 31.316 32.600 0.088 0.000 1.365 261 M HN 0.792 nan 8.290 nan 0.000 0.406 262 D N -0.421 120.008 120.400 0.048 0.000 2.097 262 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 262 D C 1.799 178.122 176.300 0.038 0.000 0.984 262 D CA 1.389 55.411 54.000 0.035 0.000 0.826 262 D CB -0.307 40.509 40.800 0.027 0.000 0.973 262 D HN 0.495 nan 8.370 nan 0.000 0.460 263 E N 0.368 120.593 120.200 0.042 0.000 2.085 263 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 263 E C 2.117 178.751 176.600 0.056 0.000 0.994 263 E CA 0.381 56.807 56.400 0.043 0.000 0.801 263 E CB -0.134 29.591 29.700 0.043 0.000 0.743 263 E HN 0.289 nan 8.360 nan 0.000 0.453 264 L N 1.221 122.485 121.223 0.069 0.000 1.961 264 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 264 L C 2.247 179.165 176.870 0.081 0.000 1.072 264 L CA 1.642 56.534 54.840 0.086 0.000 0.749 264 L CB -0.200 41.923 42.059 0.107 0.000 0.889 264 L HN 0.130 nan 8.230 nan 0.000 0.432 265 E N -0.296 119.942 120.200 0.063 0.000 2.048 265 E HA -0.366 3.984 4.350 -0.000 0.000 0.202 265 E C 1.961 178.588 176.600 0.045 0.000 1.021 265 E CA 1.835 58.264 56.400 0.048 0.000 0.825 265 E CB -0.384 29.333 29.700 0.029 0.000 0.756 265 E HN 0.530 nan 8.360 nan 0.000 0.454 266 E N 0.994 121.214 120.200 0.034 0.000 2.136 266 E HA -0.286 4.064 4.350 -0.000 0.000 0.208 266 E C 2.131 178.740 176.600 0.015 0.000 1.035 266 E CA 1.437 57.847 56.400 0.016 0.000 0.838 266 E CB -0.214 29.495 29.700 0.014 0.000 0.748 266 E HN 0.281 nan 8.360 nan 0.000 0.459 267 L N 0.272 121.532 121.223 0.062 0.000 1.988 267 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 267 L C 2.820 179.803 176.870 0.189 0.000 1.071 267 L CA 1.017 55.932 54.840 0.125 0.000 0.744 267 L CB -0.537 41.669 42.059 0.246 0.000 0.893 267 L HN 0.258 nan 8.230 nan 0.000 0.433 268 L N -0.213 121.115 121.223 0.175 0.000 1.965 268 L HA -0.348 3.992 4.340 -0.000 0.000 0.226 268 L C 2.856 179.798 176.870 0.119 0.000 1.083 268 L CA 2.301 57.238 54.840 0.161 0.000 0.790 268 L CB -0.877 41.241 42.059 0.098 0.000 0.898 268 L HN 0.435 nan 8.230 nan 0.000 0.439 269 M N -0.095 119.540 119.600 0.058 0.000 2.143 269 M HA -0.242 4.238 4.480 -0.000 0.000 0.258 269 M C 1.974 178.271 176.300 -0.006 0.000 1.071 269 M CA 2.458 57.772 55.300 0.024 0.000 1.088 269 M CB -0.933 31.670 32.600 0.006 0.000 1.360 269 M HN 0.300 nan 8.290 nan 0.000 0.404 270 E N 1.055 121.223 120.200 -0.053 0.000 2.150 270 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 270 E C 1.280 177.715 176.600 -0.275 0.000 0.985 270 E CA 1.524 57.809 56.400 -0.193 0.000 0.814 270 E CB -0.713 28.803 29.700 -0.306 0.000 0.752 270 E HN 0.645 nan 8.360 nan 0.000 0.466 271 F N -0.090 119.859 119.950 -0.001 0.000 2.765 271 F HA 0.396 4.923 4.527 -0.000 0.000 0.302 271 F C 1.678 177.475 175.800 -0.004 0.000 1.111 271 F CA 0.613 58.610 58.000 -0.005 0.000 1.359 271 F CB 0.883 39.880 39.000 -0.005 0.000 1.097 271 F HN 0.292 nan 8.300 nan 0.000 0.577 272 G N -0.409 108.465 108.800 0.124 0.000 2.176 272 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.232 272 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.232 272 G C 1.118 176.065 174.900 0.078 0.000 0.986 272 G CA 0.367 45.516 45.100 0.080 0.000 0.643 272 G HN 0.160 nan 8.290 nan 0.000 0.522 273 I N 0.437 121.069 120.570 0.103 0.000 2.201 273 I HA 0.219 4.389 4.170 -0.000 0.000 0.233 273 I C 2.024 178.172 176.117 0.053 0.000 1.067 273 I CA 1.165 62.511 61.300 0.077 0.000 1.354 273 I CB -0.995 37.059 38.000 0.090 0.000 1.108 273 I HN 0.463 nan 8.210 nan 0.000 0.411 274 M N 0.835 120.467 119.600 0.053 0.000 2.227 274 M HA 0.107 4.587 4.480 -0.000 0.000 0.316 274 M C 0.461 176.775 176.300 0.024 0.000 1.144 274 M CA -0.195 55.126 55.300 0.034 0.000 1.121 274 M CB 1.030 33.651 32.600 0.034 0.000 1.440 274 M HN 0.054 nan 8.290 nan 0.000 0.473 275 E N 1.446 121.655 120.200 0.015 0.000 3.601 275 E HA 0.402 4.752 4.350 -0.000 0.000 0.273 275 E C -0.941 175.662 176.600 0.005 0.000 1.368 275 E CA -0.424 55.981 56.400 0.009 0.000 1.286 275 E CB 0.355 30.059 29.700 0.006 0.000 1.383 275 E HN 0.529 nan 8.360 nan 0.000 0.746 276 V N 0.374 120.288 119.914 0.001 0.000 2.444 276 V HA 0.195 4.315 4.120 -0.000 0.000 0.294 276 V C 0.135 176.228 176.094 -0.002 0.000 1.022 276 V CA -0.874 61.425 62.300 -0.002 0.000 0.850 276 V CB 1.355 33.175 31.823 -0.005 0.000 0.992 276 V HN 0.508 nan 8.190 nan 0.000 0.426 277 E N 2.843 123.042 120.200 -0.002 0.000 2.415 277 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 277 E C -0.664 175.934 176.600 -0.003 0.000 0.995 277 E CA -0.074 56.325 56.400 -0.002 0.000 0.915 277 E CB 0.635 30.334 29.700 -0.003 0.000 0.951 277 E HN 0.757 nan 8.360 nan 0.000 0.449 278 D N 4.405 124.803 120.400 -0.003 0.000 2.540 278 D HA 0.049 4.689 4.640 -0.000 0.000 0.251 278 D C 0.668 176.967 176.300 -0.002 0.000 1.159 278 D CA -0.305 53.693 54.000 -0.003 0.000 0.974 278 D CB 0.363 41.161 40.800 -0.002 0.000 0.996 278 D HN 0.529 nan 8.370 nan 0.000 0.512 279 E N 0.804 121.003 120.200 -0.002 0.000 2.312 279 E HA -0.280 4.070 4.350 -0.000 0.000 0.209 279 E C 1.518 178.117 176.600 -0.002 0.000 1.047 279 E CA 2.007 58.406 56.400 -0.002 0.000 0.840 279 E CB 0.150 29.849 29.700 -0.002 0.000 0.738 279 E HN 0.474 nan 8.360 nan 0.000 0.478 280 S N 0.194 115.893 115.700 -0.002 0.000 2.335 280 S HA -0.160 4.310 4.470 -0.000 0.000 0.217 280 S C 2.161 176.760 174.600 -0.001 0.000 1.032 280 S CA 1.025 59.224 58.200 -0.002 0.000 0.985 280 S CB -1.056 62.143 63.200 -0.002 0.000 0.896 280 S HN 0.530 nan 8.310 nan 0.000 0.445 281 I N 1.205 121.774 120.570 -0.002 0.000 3.102 281 I HA 0.075 4.245 4.170 -0.000 0.000 0.278 281 I C -0.060 176.056 176.117 -0.002 0.000 1.316 281 I CA 0.060 61.359 61.300 -0.001 0.000 1.425 281 I CB -1.076 36.923 38.000 -0.001 0.000 1.073 281 I HN 0.004 nan 8.210 nan 0.000 0.503 282 V N 3.961 123.874 119.914 -0.002 0.000 2.420 282 V HA 0.246 4.366 4.120 -0.000 0.000 0.274 282 V C 1.464 177.557 176.094 -0.001 0.000 1.003 282 V CA 0.899 63.198 62.300 -0.002 0.000 1.092 282 V CB -0.647 31.175 31.823 -0.002 0.000 1.002 282 V HN 0.784 nan 8.190 nan 0.000 0.473 283 G N 3.816 112.615 108.800 -0.001 0.000 2.141 283 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 283 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 283 G C 0.041 174.940 174.900 -0.001 0.000 0.982 283 G CA -0.371 44.729 45.100 -0.001 0.000 0.662 283 G HN 0.544 nan 8.290 nan 0.000 0.527 284 K N 1.892 122.291 120.400 -0.001 0.000 2.213 284 K HA 0.571 4.891 4.320 -0.000 0.000 0.270 284 K C 0.861 177.460 176.600 -0.001 0.000 1.002 284 K CA 0.088 56.375 56.287 -0.001 0.000 0.868 284 K CB 1.362 33.862 32.500 -0.001 0.000 1.093 284 K HN 0.508 nan 8.250 nan 0.000 0.454 285 T N -1.791 112.763 114.554 -0.001 0.000 2.828 285 T HA 0.256 4.606 4.350 -0.000 0.000 0.290 285 T C 1.332 176.032 174.700 -0.000 0.000 1.019 285 T CA -0.294 61.806 62.100 -0.000 0.000 1.031 285 T CB 1.022 69.889 68.868 -0.000 0.000 1.001 285 T HN 0.465 nan 8.240 nan 0.000 0.531 286 A N 0.369 123.189 122.820 -0.000 0.000 2.259 286 A HA 0.023 4.343 4.320 -0.000 0.000 0.212 286 A C 1.920 179.504 177.584 -0.000 0.000 1.178 286 A CA 1.167 53.204 52.037 -0.000 0.000 0.734 286 A CB -0.868 18.132 19.000 -0.000 0.000 0.774 286 A HN 0.959 nan 8.150 nan 0.000 0.481 287 E N -0.565 119.635 120.200 -0.000 0.000 2.152 287 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 287 E C 1.912 178.511 176.600 -0.000 0.000 0.934 287 E CA 0.707 57.107 56.400 -0.000 0.000 0.869 287 E CB -0.106 29.594 29.700 -0.000 0.000 0.842 287 E HN 0.859 nan 8.360 nan 0.000 0.472 288 E N 0.538 120.738 120.200 -0.000 0.000 2.268 288 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 288 E C 0.538 177.137 176.600 -0.001 0.000 0.995 288 E CA 0.678 57.078 56.400 -0.000 0.000 0.836 288 E CB 0.329 30.029 29.700 -0.000 0.000 0.763 288 E HN -0.052 nan 8.360 nan 0.000 0.491 289 V N 0.000 119.914 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 289 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556