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 3o05_1_C DATA FIRST_RESID 15 DATA SEQUENCE MLKGGVIMDV VTPEQAKIAE KSGACAVMAL ESIPADMRKS GKVCRMSDPK DATA SEQUENCE MIKDIMNSVS IPVMAKVRIG HFVEAQIIEA LEVDYIDESE VLTPADWTHH DATA SEQUENCE IEKDKFKVPF VCGAKDLGEA LRRINEGAAM IRTKGEAGTG DVSEAVKHIR DATA SEQUENCE RITEEIKACQ QLKSEDDIAK VAEEMRVPVS LLKDVLEKGK LPVVNFAAGG DATA SEQUENCE VATPADAALL MQLGCDGVFV GSGIFKSSNP VRLATAVVEA TTHFDNPSKL DATA SEQUENCE LEVSSDLGEL M 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 15 M HA 0.000 nan 4.480 nan 0.000 0.227 15 M C 0.000 176.339 176.300 0.065 0.000 1.140 15 M CA 0.000 55.345 55.300 0.075 0.000 0.988 15 M CB 0.000 32.660 32.600 0.099 0.000 1.302 16 L N 1.722 122.986 121.223 0.069 0.000 2.590 16 L HA 0.376 4.717 4.340 0.002 0.000 0.227 16 L C 0.620 177.616 176.870 0.210 0.000 1.099 16 L CA 0.787 55.671 54.840 0.074 0.000 0.872 16 L CB -0.340 41.669 42.059 -0.082 0.000 1.088 16 L HN 0.241 nan 8.230 nan 0.000 0.479 17 K N 0.661 121.181 120.400 0.200 0.000 2.543 17 K HA 0.140 4.461 4.320 0.002 0.000 0.279 17 K C 1.263 177.869 176.600 0.011 0.000 1.001 17 K CA 1.239 57.605 56.287 0.131 0.000 1.088 17 K CB -0.096 32.458 32.500 0.090 0.000 0.863 17 K HN 0.341 nan 8.250 nan 0.000 0.488 18 G N 2.154 110.879 108.800 -0.124 0.000 2.148 18 G HA2 -0.222 3.739 3.960 0.002 0.000 0.254 18 G HA3 -0.222 3.739 3.960 0.002 0.000 0.254 18 G C 0.300 175.133 174.900 -0.111 0.000 0.981 18 G CA 0.017 45.044 45.100 -0.121 0.000 0.670 18 G HN 0.990 nan 8.290 nan 0.000 0.528 19 G N -1.611 107.125 108.800 -0.107 0.000 2.552 19 G HA2 0.724 4.685 3.960 0.002 0.000 0.324 19 G HA3 0.724 4.685 3.960 0.002 0.000 0.324 19 G C -0.642 174.204 174.900 -0.091 0.000 1.217 19 G CA -0.194 44.872 45.100 -0.057 0.000 0.989 19 G HN 0.898 nan 8.290 nan 0.000 0.490 20 V N 0.559 120.432 119.914 -0.068 0.000 2.417 20 V HA 0.385 4.507 4.120 0.002 0.000 0.291 20 V C -0.513 175.521 176.094 -0.100 0.000 1.024 20 V CA -0.466 61.785 62.300 -0.083 0.000 0.861 20 V CB 1.299 33.090 31.823 -0.053 0.000 0.985 20 V HN 0.515 nan 8.190 nan 0.000 0.436 21 I N 5.857 126.310 120.570 -0.195 0.000 2.336 21 I HA 0.467 4.639 4.170 0.002 0.000 0.292 21 I C 0.103 176.196 176.117 -0.040 0.000 0.991 21 I CA 0.108 61.282 61.300 -0.211 0.000 1.227 21 I CB 1.362 39.037 38.000 -0.542 0.000 1.366 21 I HN 0.446 nan 8.210 nan 0.000 0.466 22 M N 4.552 124.173 119.600 0.035 0.000 2.294 22 M HA 0.371 4.852 4.480 0.002 0.000 0.335 22 M C -0.987 175.405 176.300 0.153 0.000 1.079 22 M CA -0.916 54.455 55.300 0.118 0.000 0.982 22 M CB 1.434 34.120 32.600 0.145 0.000 1.651 22 M HN 0.367 nan 8.290 nan 0.000 0.437 23 D N 2.872 123.382 120.400 0.182 0.000 2.390 23 D HA 0.344 4.985 4.640 0.002 0.000 0.249 23 D C -0.571 175.811 176.300 0.136 0.000 1.144 23 D CA 0.179 54.267 54.000 0.147 0.000 0.880 23 D CB 0.950 41.832 40.800 0.137 0.000 1.182 23 D HN 0.402 nan 8.370 nan 0.000 0.451 24 V N -0.011 119.920 119.914 0.028 0.000 2.841 24 V HA 0.537 4.658 4.120 0.002 0.000 0.310 24 V C 0.479 176.504 176.094 -0.115 0.000 1.090 24 V CA -0.901 61.332 62.300 -0.113 0.000 0.930 24 V CB 1.760 33.507 31.823 -0.127 0.000 1.014 24 V HN 0.297 nan 8.190 nan 0.000 0.425 25 V N 0.157 119.963 119.914 -0.181 0.000 3.528 25 V HA 0.514 4.635 4.120 0.002 0.000 0.294 25 V C 0.554 176.577 176.094 -0.118 0.000 1.404 25 V CA 1.011 63.241 62.300 -0.117 0.000 1.065 25 V CB -0.418 31.350 31.823 -0.091 0.000 0.904 25 V HN 1.366 nan 8.190 nan 0.000 0.435 26 T N -4.513 109.947 114.554 -0.157 0.000 2.843 26 T HA 0.597 4.948 4.350 0.002 0.000 0.302 26 T C -2.551 172.081 174.700 -0.113 0.000 1.232 26 T CA -1.140 60.889 62.100 -0.120 0.000 1.009 26 T CB 1.623 70.418 68.868 -0.121 0.000 1.254 26 T HN -0.091 nan 8.240 nan 0.000 0.504 27 P HA -0.052 nan 4.420 nan 0.000 0.216 27 P C 1.420 178.686 177.300 -0.057 0.000 1.150 27 P CA 0.965 64.032 63.100 -0.055 0.000 0.837 27 P CB 0.151 31.829 31.700 -0.037 0.000 0.786 28 E N -0.408 119.752 120.200 -0.067 0.000 2.152 28 E HA -0.153 4.198 4.350 0.002 0.000 0.192 28 E C 2.061 178.615 176.600 -0.077 0.000 0.983 28 E CA 1.004 57.373 56.400 -0.052 0.000 0.818 28 E CB -0.450 29.226 29.700 -0.040 0.000 0.758 28 E HN 0.462 nan 8.360 nan 0.000 0.467 29 Q N 0.140 119.821 119.800 -0.199 0.000 2.119 29 Q HA -0.044 4.298 4.340 0.002 0.000 0.201 29 Q C 2.162 178.071 176.000 -0.151 0.000 0.972 29 Q CA 1.221 56.781 55.803 -0.404 0.000 0.847 29 Q CB -0.117 28.082 28.738 -0.898 0.000 0.903 29 Q HN 0.203 nan 8.270 nan 0.000 0.433 30 A N 1.699 124.459 122.820 -0.101 0.000 1.933 30 A HA -0.205 4.117 4.320 0.002 0.000 0.218 30 A C 1.953 179.555 177.584 0.029 0.000 1.175 30 A CA 1.316 53.345 52.037 -0.014 0.000 0.628 30 A CB -0.245 18.741 19.000 -0.024 0.000 0.814 30 A HN 0.142 nan 8.150 nan 0.000 0.444 31 K N -0.263 120.148 120.400 0.018 0.000 2.057 31 K HA -0.073 4.248 4.320 0.002 0.000 0.207 31 K C 1.899 178.538 176.600 0.065 0.000 1.049 31 K CA 1.393 57.700 56.287 0.034 0.000 0.931 31 K CB -0.534 31.979 32.500 0.022 0.000 0.714 31 K HN 0.572 nan 8.250 nan 0.000 0.440 32 I N 1.538 122.171 120.570 0.104 0.000 2.163 32 I HA -0.311 3.861 4.170 0.002 0.000 0.243 32 I C 2.662 178.873 176.117 0.156 0.000 1.085 32 I CA 1.294 62.689 61.300 0.157 0.000 1.347 32 I CB -0.544 37.633 38.000 0.295 0.000 1.044 32 I HN 0.120 nan 8.210 nan 0.000 0.408 33 A N 0.250 123.196 122.820 0.211 0.000 1.892 33 A HA -0.314 4.007 4.320 0.002 0.000 0.218 33 A C 2.315 179.948 177.584 0.081 0.000 1.188 33 A CA 2.248 54.380 52.037 0.159 0.000 0.631 33 A CB -0.799 18.307 19.000 0.176 0.000 0.822 33 A HN 0.520 nan 8.150 nan 0.000 0.447 34 E N -0.320 119.919 120.200 0.066 0.000 2.058 34 E HA -0.234 4.117 4.350 0.002 0.000 0.194 34 E C 2.062 178.683 176.600 0.035 0.000 0.997 34 E CA 1.559 57.983 56.400 0.041 0.000 0.801 34 E CB -0.130 29.589 29.700 0.033 0.000 0.746 34 E HN 0.611 nan 8.360 nan 0.000 0.450 35 K N -0.079 120.345 120.400 0.040 0.000 2.103 35 K HA -0.076 4.245 4.320 0.002 0.000 0.207 35 K C 2.233 178.850 176.600 0.028 0.000 1.048 35 K CA 1.312 57.619 56.287 0.032 0.000 0.930 35 K CB -0.039 32.482 32.500 0.035 0.000 0.716 35 K HN -0.016 nan 8.250 nan 0.000 0.444 36 S N -0.797 114.922 115.700 0.031 0.000 2.474 36 S HA -0.023 4.449 4.470 0.002 0.000 0.235 36 S C 1.158 175.767 174.600 0.015 0.000 0.997 36 S CA 1.011 59.221 58.200 0.018 0.000 0.949 36 S CB 0.261 63.466 63.200 0.008 0.000 0.766 36 S HN 0.642 nan 8.310 nan 0.000 0.517 37 G N 0.670 109.481 108.800 0.018 0.000 2.148 37 G HA2 -0.096 3.865 3.960 0.002 0.000 0.203 37 G HA3 -0.096 3.865 3.960 0.002 0.000 0.203 37 G C 0.127 175.031 174.900 0.007 0.000 0.993 37 G CA -0.205 44.903 45.100 0.013 0.000 0.661 37 G HN 0.800 nan 8.290 nan 0.000 0.518 38 A N -0.093 122.733 122.820 0.010 0.000 2.565 38 A HA 0.394 4.716 4.320 0.002 0.000 0.237 38 A C 2.029 179.610 177.584 -0.005 0.000 1.053 38 A CA 1.102 53.140 52.037 0.002 0.000 0.755 38 A CB -0.203 18.809 19.000 0.019 0.000 0.980 38 A HN 1.851 nan 8.150 nan 0.000 0.506 39 C N 0.853 120.140 119.300 -0.021 0.000 2.514 39 C HA 0.556 5.018 4.460 0.002 0.000 0.271 39 C C 1.044 176.014 174.990 -0.033 0.000 1.399 39 C CA 0.237 59.243 59.018 -0.021 0.000 1.765 39 C CB -1.798 25.929 27.740 -0.021 0.000 1.893 39 C HN 1.645 nan 8.230 nan 0.000 0.531 40 A N -0.832 121.957 122.820 -0.050 0.000 2.586 40 A HA 0.695 5.017 4.320 0.002 0.000 0.290 40 A C -1.430 176.138 177.584 -0.027 0.000 1.086 40 A CA -0.008 52.000 52.037 -0.047 0.000 0.665 40 A CB 0.692 19.628 19.000 -0.107 0.000 1.279 40 A HN 0.858 nan 8.150 nan 0.000 0.423 41 V N 0.448 120.361 119.914 -0.002 0.000 2.823 41 V HA 0.802 4.923 4.120 0.002 0.000 0.312 41 V C -1.031 175.084 176.094 0.035 0.000 1.072 41 V CA -0.595 61.721 62.300 0.026 0.000 0.937 41 V CB 1.887 33.728 31.823 0.030 0.000 1.013 41 V HN 1.200 nan 8.190 nan 0.000 0.430 42 M N 6.576 126.212 119.600 0.060 0.000 2.044 42 M HA 0.757 5.238 4.480 0.002 0.000 0.333 42 M C -0.213 176.110 176.300 0.039 0.000 1.004 42 M CA -0.171 55.171 55.300 0.070 0.000 0.954 42 M CB 0.830 33.508 32.600 0.130 0.000 1.468 42 M HN 0.809 nan 8.290 nan 0.000 0.414 43 A N 5.826 128.656 122.820 0.016 0.000 2.404 43 A HA 0.631 4.953 4.320 0.002 0.000 0.273 43 A C -1.057 176.520 177.584 -0.011 0.000 1.144 43 A CA -0.424 51.610 52.037 -0.006 0.000 0.806 43 A CB -0.402 18.591 19.000 -0.013 0.000 1.080 43 A HN 1.102 nan 8.150 nan 0.000 0.509 44 L N 0.316 121.528 121.223 -0.018 0.000 2.472 44 L HA 0.578 4.920 4.340 0.002 0.000 0.260 44 L C 0.399 177.251 176.870 -0.028 0.000 0.963 44 L CA -0.528 54.299 54.840 -0.021 0.000 0.829 44 L CB 1.571 43.623 42.059 -0.012 0.000 1.348 44 L HN 0.750 nan 8.230 nan 0.000 0.408 45 E N 1.049 121.232 120.200 -0.029 0.000 2.435 45 E HA 0.126 4.478 4.350 0.002 0.000 0.195 45 E C -0.144 176.441 176.600 -0.026 0.000 1.029 45 E CA 0.663 57.045 56.400 -0.031 0.000 0.865 45 E CB 0.232 29.914 29.700 -0.029 0.000 0.833 45 E HN 0.751 nan 8.360 nan 0.000 0.510 46 S N 0.269 115.956 115.700 -0.020 0.000 2.533 46 S HA 0.465 4.936 4.470 0.002 0.000 0.271 46 S C -0.568 174.029 174.600 -0.006 0.000 1.143 46 S CA -0.997 57.195 58.200 -0.013 0.000 0.891 46 S CB 0.970 64.163 63.200 -0.012 0.000 1.105 46 S HN 0.178 nan 8.310 nan 0.000 0.468 47 I N 3.053 123.625 120.570 0.002 0.000 2.406 47 I HA 0.258 4.429 4.170 0.002 0.000 0.293 47 I C -1.660 174.463 176.117 0.010 0.000 1.101 47 I CA -2.137 59.170 61.300 0.012 0.000 1.334 47 I CB 0.904 38.918 38.000 0.023 0.000 1.421 47 I HN 0.520 nan 8.210 nan 0.000 0.513 48 P HA -0.186 nan 4.420 nan 0.000 0.220 48 P C 1.470 178.776 177.300 0.010 0.000 1.148 48 P CA 0.947 64.049 63.100 0.003 0.000 0.803 48 P CB 0.257 31.954 31.700 -0.004 0.000 0.782 49 A N 0.430 123.259 122.820 0.015 0.000 1.883 49 A HA -0.248 4.073 4.320 0.002 0.000 0.217 49 A C 1.941 179.536 177.584 0.018 0.000 1.186 49 A CA 2.310 54.358 52.037 0.019 0.000 0.624 49 A CB -1.400 17.614 19.000 0.023 0.000 0.822 49 A HN 0.122 nan 8.150 nan 0.000 0.444 50 D N -0.389 120.021 120.400 0.017 0.000 2.097 50 D HA -0.118 4.524 4.640 0.002 0.000 0.197 50 D C 2.107 178.415 176.300 0.014 0.000 0.984 50 D CA 1.203 55.212 54.000 0.016 0.000 0.826 50 D CB -0.451 40.358 40.800 0.015 0.000 0.973 50 D HN 0.325 nan 8.370 nan 0.000 0.460 51 M N 0.407 120.014 119.600 0.011 0.000 2.082 51 M HA -0.157 4.325 4.480 0.002 0.000 0.258 51 M C 2.301 178.610 176.300 0.015 0.000 1.069 51 M CA 1.198 56.504 55.300 0.010 0.000 1.102 51 M CB -0.773 31.831 32.600 0.006 0.000 1.336 51 M HN 0.019 nan 8.290 nan 0.000 0.404 52 R N 0.709 121.219 120.500 0.017 0.000 2.096 52 R HA -0.164 4.177 4.340 0.002 0.000 0.240 52 R C 1.956 178.270 176.300 0.024 0.000 1.139 52 R CA 1.634 57.748 56.100 0.023 0.000 0.952 52 R CB -0.083 30.232 30.300 0.024 0.000 0.854 52 R HN 0.361 nan 8.270 nan 0.000 0.436 53 K N -0.488 119.924 120.400 0.020 0.000 2.504 53 K HA 0.016 4.337 4.320 0.002 0.000 0.195 53 K C 1.402 178.012 176.600 0.017 0.000 1.036 53 K CA 0.734 57.032 56.287 0.019 0.000 0.984 53 K CB 0.316 32.826 32.500 0.017 0.000 0.788 53 K HN 0.058 nan 8.250 nan 0.000 0.488 54 S N -0.541 115.169 115.700 0.016 0.000 2.535 54 S HA 0.102 4.573 4.470 0.002 0.000 0.214 54 S C 1.239 175.849 174.600 0.016 0.000 0.980 54 S CA 0.460 58.669 58.200 0.014 0.000 0.907 54 S CB 0.816 64.023 63.200 0.012 0.000 0.790 54 S HN 0.575 nan 8.310 nan 0.000 0.510 55 G N 1.922 110.734 108.800 0.020 0.000 2.184 55 G HA2 -0.255 3.706 3.960 0.002 0.000 0.264 55 G HA3 -0.255 3.706 3.960 0.002 0.000 0.264 55 G C 0.074 174.989 174.900 0.025 0.000 0.975 55 G CA 0.118 45.232 45.100 0.024 0.000 0.642 55 G HN 0.335 nan 8.290 nan 0.000 0.536 56 K N 0.326 120.737 120.400 0.020 0.000 2.319 56 K HA 0.421 4.742 4.320 0.002 0.000 0.265 56 K C 0.790 177.402 176.600 0.020 0.000 1.000 56 K CA -0.352 55.946 56.287 0.017 0.000 0.943 56 K CB 1.173 33.680 32.500 0.011 0.000 0.950 56 K HN 0.139 nan 8.250 nan 0.000 0.485 57 V N 2.640 122.565 119.914 0.019 0.000 2.488 57 V HA 0.041 4.162 4.120 0.002 0.000 0.277 57 V C 0.079 176.176 176.094 0.005 0.000 1.046 57 V CA -0.567 61.744 62.300 0.019 0.000 0.986 57 V CB 0.511 32.348 31.823 0.023 0.000 0.989 57 V HN 0.706 nan 8.190 nan 0.000 0.475 58 C N 7.015 126.315 119.300 -0.001 0.000 2.281 58 C HA 0.691 5.152 4.460 0.002 0.000 0.325 58 C C 0.576 175.548 174.990 -0.030 0.000 1.282 58 C CA -1.024 57.985 59.018 -0.015 0.000 1.640 58 C CB -0.029 27.702 27.740 -0.015 0.000 2.288 58 C HN 0.913 nan 8.230 nan 0.000 0.507 59 R N 1.828 122.304 120.500 -0.041 0.000 2.943 59 R HA 0.586 4.927 4.340 0.002 0.000 0.246 59 R C -0.110 176.141 176.300 -0.082 0.000 1.201 59 R CA -1.093 54.967 56.100 -0.068 0.000 1.056 59 R CB 0.738 30.995 30.300 -0.071 0.000 1.243 59 R HN 0.739 nan 8.270 nan 0.000 0.498 60 M N 1.553 121.080 119.600 -0.123 0.000 2.209 60 M HA -0.064 4.417 4.480 0.002 0.000 0.361 60 M C -0.539 175.711 176.300 -0.083 0.000 1.211 60 M CA 1.065 56.295 55.300 -0.116 0.000 0.899 60 M CB 0.452 32.953 32.600 -0.164 0.000 1.817 60 M HN 0.556 nan 8.290 nan 0.000 0.476 61 S N 3.282 118.943 115.700 -0.065 0.000 2.593 61 S HA 0.034 4.505 4.470 0.002 0.000 0.269 61 S C -0.227 174.344 174.600 -0.049 0.000 1.334 61 S CA -0.648 57.522 58.200 -0.050 0.000 1.015 61 S CB 0.570 63.745 63.200 -0.041 0.000 0.912 61 S HN 0.753 nan 8.310 nan 0.000 0.541 62 D N 1.752 122.128 120.400 -0.040 0.000 2.472 62 D HA 0.034 4.676 4.640 0.002 0.000 0.248 62 D C -1.609 174.672 176.300 -0.032 0.000 1.174 62 D CA -1.389 52.590 54.000 -0.035 0.000 0.883 62 D CB 0.923 41.706 40.800 -0.028 0.000 1.149 62 D HN 0.099 nan 8.370 nan 0.000 0.488 63 P HA -0.175 nan 4.420 nan 0.000 0.218 63 P C 1.229 178.516 177.300 -0.022 0.000 1.146 63 P CA 1.373 64.457 63.100 -0.027 0.000 0.813 63 P CB 0.186 31.872 31.700 -0.023 0.000 0.778 64 K N -0.436 119.952 120.400 -0.020 0.000 2.057 64 K HA -0.127 4.195 4.320 0.002 0.000 0.207 64 K C 2.100 178.688 176.600 -0.020 0.000 1.049 64 K CA 1.407 57.684 56.287 -0.018 0.000 0.931 64 K CB -0.588 31.902 32.500 -0.016 0.000 0.714 64 K HN 0.032 nan 8.250 nan 0.000 0.440 65 M N 0.607 120.193 119.600 -0.024 0.000 2.229 65 M HA -0.093 4.389 4.480 0.002 0.000 0.264 65 M C 1.691 177.975 176.300 -0.027 0.000 1.063 65 M CA 1.440 56.724 55.300 -0.026 0.000 1.114 65 M CB 0.013 32.595 32.600 -0.029 0.000 1.387 65 M HN 0.211 nan 8.290 nan 0.000 0.420 66 I N 0.076 120.631 120.570 -0.026 0.000 2.252 66 I HA -0.257 3.915 4.170 0.002 0.000 0.245 66 I C 2.333 178.438 176.117 -0.019 0.000 1.102 66 I CA 0.998 62.284 61.300 -0.024 0.000 1.385 66 I CB -0.421 37.564 38.000 -0.026 0.000 1.064 66 I HN 0.248 nan 8.210 nan 0.000 0.414 67 K N 1.255 121.644 120.400 -0.018 0.000 2.097 67 K HA -0.175 4.146 4.320 0.002 0.000 0.205 67 K C 1.559 178.151 176.600 -0.014 0.000 1.050 67 K CA 1.573 57.851 56.287 -0.014 0.000 0.938 67 K CB -0.227 32.266 32.500 -0.013 0.000 0.718 67 K HN 0.151 nan 8.250 nan 0.000 0.442 68 D N 0.158 120.548 120.400 -0.017 0.000 2.178 68 D HA -0.127 4.514 4.640 0.002 0.000 0.201 68 D C 1.804 178.093 176.300 -0.019 0.000 0.980 68 D CA 1.080 55.069 54.000 -0.017 0.000 0.842 68 D CB -0.010 40.777 40.800 -0.021 0.000 0.948 68 D HN 0.294 nan 8.370 nan 0.000 0.472 69 I N 0.081 120.638 120.570 -0.021 0.000 2.333 69 I HA -0.181 3.991 4.170 0.002 0.000 0.246 69 I C 2.356 178.467 176.117 -0.011 0.000 1.106 69 I CA 0.582 61.870 61.300 -0.020 0.000 1.411 69 I CB -0.054 37.931 38.000 -0.025 0.000 1.082 69 I HN -0.092 nan 8.210 nan 0.000 0.420 70 M N 0.242 119.837 119.600 -0.009 0.000 2.149 70 M HA -0.223 4.259 4.480 0.002 0.000 0.261 70 M C 1.535 177.834 176.300 -0.003 0.000 1.064 70 M CA 1.598 56.896 55.300 -0.003 0.000 1.102 70 M CB -0.488 32.109 32.600 -0.005 0.000 1.369 70 M HN 0.213 nan 8.290 nan 0.000 0.408 71 N N -0.297 118.399 118.700 -0.006 0.000 2.515 71 N HA -0.032 4.709 4.740 0.002 0.000 0.185 71 N C 1.538 177.046 175.510 -0.004 0.000 1.109 71 N CA 1.241 54.289 53.050 -0.004 0.000 0.903 71 N CB -0.112 38.371 38.487 -0.006 0.000 0.969 71 N HN 0.397 nan 8.380 nan 0.000 0.450 72 S N -1.284 114.414 115.700 -0.005 0.000 2.524 72 S HA 0.206 4.677 4.470 0.002 0.000 0.215 72 S C 0.554 175.155 174.600 0.001 0.000 0.986 72 S CA -0.321 57.877 58.200 -0.004 0.000 0.911 72 S CB -0.153 63.041 63.200 -0.010 0.000 0.805 72 S HN -0.017 nan 8.310 nan 0.000 0.501 73 V N -1.405 118.512 119.914 0.004 0.000 3.188 73 V HA 0.787 4.908 4.120 0.002 0.000 0.305 73 V C 0.195 176.295 176.094 0.011 0.000 1.232 73 V CA -0.264 62.041 62.300 0.009 0.000 1.043 73 V CB 1.469 33.299 31.823 0.013 0.000 1.068 73 V HN 0.175 nan 8.190 nan 0.000 0.439 74 S N 0.893 116.601 115.700 0.013 0.000 2.559 74 S HA 0.397 4.869 4.470 0.002 0.000 0.226 74 S C 0.559 175.170 174.600 0.018 0.000 1.000 74 S CA 0.210 58.418 58.200 0.014 0.000 0.948 74 S CB -0.571 62.636 63.200 0.012 0.000 0.870 74 S HN 1.063 nan 8.310 nan 0.000 0.497 75 I N -0.635 119.947 120.570 0.020 0.000 2.886 75 I HA 0.542 4.713 4.170 0.002 0.000 0.299 75 I C -2.869 173.266 176.117 0.031 0.000 1.044 75 I CA -2.638 58.677 61.300 0.024 0.000 1.310 75 I CB -0.224 37.786 38.000 0.018 0.000 1.441 75 I HN -0.218 nan 8.210 nan 0.000 0.578 76 P HA 0.137 nan 4.420 nan 0.000 0.268 76 P C -0.854 176.483 177.300 0.062 0.000 1.208 76 P CA -0.123 63.024 63.100 0.078 0.000 0.777 76 P CB 0.713 32.502 31.700 0.147 0.000 0.875 77 V N 3.674 123.631 119.914 0.072 0.000 2.540 77 V HA 0.418 4.539 4.120 0.002 0.000 0.302 77 V C 0.231 176.369 176.094 0.074 0.000 1.035 77 V CA -0.415 61.915 62.300 0.051 0.000 0.873 77 V CB 1.445 33.283 31.823 0.025 0.000 0.992 77 V HN 0.470 nan 8.190 nan 0.000 0.428 78 M N 3.458 123.095 119.600 0.061 0.000 2.598 78 M HA 0.890 5.371 4.480 0.002 0.000 0.317 78 M C -0.251 176.062 176.300 0.021 0.000 1.201 78 M CA -0.605 54.734 55.300 0.065 0.000 0.971 78 M CB 2.174 34.822 32.600 0.080 0.000 1.657 78 M HN 0.700 nan 8.290 nan 0.000 0.470 79 A N 1.384 124.198 122.820 -0.011 0.000 2.539 79 A HA 0.710 5.031 4.320 0.002 0.000 0.296 79 A C -1.258 176.293 177.584 -0.055 0.000 1.073 79 A CA -0.938 51.079 52.037 -0.033 0.000 0.700 79 A CB 1.687 20.659 19.000 -0.047 0.000 1.296 79 A HN 0.815 nan 8.150 nan 0.000 0.405 80 K N 0.343 120.713 120.400 -0.051 0.000 2.118 80 K HA 0.621 4.942 4.320 0.002 0.000 0.267 80 K C -0.356 176.202 176.600 -0.071 0.000 0.991 80 K CA -0.564 55.688 56.287 -0.058 0.000 0.916 80 K CB 1.777 34.247 32.500 -0.051 0.000 1.041 80 K HN 0.755 nan 8.250 nan 0.000 0.455 81 V N -1.137 118.740 119.914 -0.061 0.000 3.040 81 V HA 0.530 4.651 4.120 0.002 0.000 0.312 81 V C -0.434 175.630 176.094 -0.050 0.000 1.115 81 V CA -1.396 60.864 62.300 -0.066 0.000 0.998 81 V CB 1.703 33.503 31.823 -0.039 0.000 1.042 81 V HN 0.675 nan 8.190 nan 0.000 0.433 82 R N 1.449 121.914 120.500 -0.058 0.000 2.643 82 R HA 0.463 4.804 4.340 0.002 0.000 0.270 82 R C -0.131 176.132 176.300 -0.061 0.000 1.061 82 R CA -0.348 55.716 56.100 -0.059 0.000 1.107 82 R CB 0.565 30.849 30.300 -0.027 0.000 0.999 82 R HN 0.703 nan 8.270 nan 0.000 0.460 83 I N 2.248 122.718 120.570 -0.167 0.000 2.821 83 I HA -0.185 3.986 4.170 0.002 0.000 0.294 83 I C 1.459 177.441 176.117 -0.225 0.000 1.210 83 I CA 1.488 62.628 61.300 -0.267 0.000 1.430 83 I CB 0.287 37.999 38.000 -0.480 0.000 1.356 83 I HN 1.030 nan 8.210 nan 0.000 0.563 84 G N 4.310 113.029 108.800 -0.135 0.000 2.179 84 G HA2 -0.343 3.618 3.960 0.002 0.000 0.260 84 G HA3 -0.343 3.618 3.960 0.002 0.000 0.260 84 G C 0.357 175.294 174.900 0.063 0.000 0.977 84 G CA 0.157 45.255 45.100 -0.004 0.000 0.641 84 G HN 0.816 nan 8.290 nan 0.000 0.533 85 H N 0.610 119.650 119.070 -0.050 0.000 2.982 85 H HA 0.455 5.012 4.556 0.002 0.000 0.261 85 H C 1.707 177.002 175.328 -0.055 0.000 1.603 85 H CA -0.350 55.621 56.048 -0.129 0.000 1.398 85 H CB -0.495 29.191 29.762 -0.127 0.000 1.693 85 H HN 0.378 nan 8.280 nan 0.000 0.535 86 F N 1.051 121.133 119.950 0.221 0.000 2.407 86 F HA -0.023 4.506 4.527 0.003 0.000 0.299 86 F C 1.290 177.317 175.800 0.377 0.000 1.097 86 F CA 0.059 58.244 58.000 0.308 0.000 1.422 86 F CB -0.670 38.510 39.000 0.299 0.000 1.067 86 F HN 0.224 nan 8.300 nan 0.000 0.539 87 V N 0.898 120.868 119.914 0.094 0.000 2.453 87 V HA -0.189 3.932 4.120 0.002 0.000 0.247 87 V C 2.355 178.552 176.094 0.171 0.000 1.048 87 V CA 1.892 64.304 62.300 0.188 0.000 1.049 87 V CB -0.631 31.232 31.823 0.066 0.000 0.672 87 V HN 0.340 nan 8.190 nan 0.000 0.457 88 E N 0.495 120.742 120.200 0.078 0.000 2.085 88 E HA -0.234 4.117 4.350 0.002 0.000 0.194 88 E C 2.336 178.941 176.600 0.008 0.000 0.994 88 E CA 1.415 57.722 56.400 -0.155 0.000 0.801 88 E CB -0.304 29.128 29.700 -0.446 0.000 0.743 88 E HN 0.603 nan 8.360 nan 0.000 0.453 89 A N 1.098 123.986 122.820 0.113 0.000 1.902 89 A HA -0.258 4.063 4.320 0.002 0.000 0.217 89 A C 2.038 179.785 177.584 0.272 0.000 1.181 89 A CA 1.433 53.528 52.037 0.097 0.000 0.623 89 A CB -0.450 18.561 19.000 0.018 0.000 0.818 89 A HN 0.180 nan 8.150 nan 0.000 0.443 90 Q N -0.509 119.566 119.800 0.459 0.000 2.096 90 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 90 Q C 1.996 178.114 176.000 0.196 0.000 0.982 90 Q CA 1.645 57.688 55.803 0.401 0.000 0.850 90 Q CB -0.342 28.576 28.738 0.299 0.000 0.901 90 Q HN 0.753 nan 8.270 nan 0.000 0.422 91 I N 0.168 120.813 120.570 0.124 0.000 2.179 91 I HA -0.260 3.912 4.170 0.002 0.000 0.242 91 I C 1.935 178.071 176.117 0.031 0.000 1.088 91 I CA 0.718 62.051 61.300 0.055 0.000 1.357 91 I CB -0.190 37.820 38.000 0.016 0.000 1.051 91 I HN 0.249 nan 8.210 nan 0.000 0.409 92 I N 0.626 121.204 120.570 0.014 0.000 2.315 92 I HA -0.250 3.921 4.170 0.002 0.000 0.248 92 I C 2.514 178.622 176.117 -0.015 0.000 1.117 92 I CA 1.457 62.742 61.300 -0.025 0.000 1.404 92 I CB -1.205 36.751 38.000 -0.074 0.000 1.071 92 I HN 0.380 nan 8.210 nan 0.000 0.419 93 E N 1.200 121.418 120.200 0.030 0.000 2.077 93 E HA -0.203 4.148 4.350 0.002 0.000 0.193 93 E C 2.274 178.902 176.600 0.046 0.000 0.989 93 E CA 1.412 57.846 56.400 0.056 0.000 0.800 93 E CB 0.080 29.902 29.700 0.203 0.000 0.746 93 E HN 0.404 nan 8.360 nan 0.000 0.452 94 A N 0.915 123.767 122.820 0.055 0.000 2.019 94 A HA -0.142 4.179 4.320 0.002 0.000 0.219 94 A C 2.068 179.660 177.584 0.014 0.000 1.164 94 A CA 0.999 53.057 52.037 0.034 0.000 0.644 94 A CB -0.464 18.558 19.000 0.036 0.000 0.805 94 A HN 0.383 nan 8.150 nan 0.000 0.449 95 L N -0.329 120.898 121.223 0.006 0.000 2.376 95 L HA 0.009 4.350 4.340 0.002 0.000 0.219 95 L C 0.503 177.367 176.870 -0.010 0.000 1.133 95 L CA 1.635 56.472 54.840 -0.005 0.000 0.816 95 L CB -0.637 41.415 42.059 -0.012 0.000 0.933 95 L HN 0.586 nan 8.230 nan 0.000 0.449 96 E N -0.811 119.382 120.200 -0.013 0.000 2.553 96 E HA -0.180 4.171 4.350 0.002 0.000 0.264 96 E C 0.306 176.887 176.600 -0.031 0.000 1.068 96 E CA 0.456 56.843 56.400 -0.022 0.000 0.774 96 E CB -2.634 27.057 29.700 -0.015 0.000 1.349 96 E HN 0.469 nan 8.360 nan 0.000 0.404 97 V N -2.091 117.800 119.914 -0.039 0.000 3.237 97 V HA 0.019 4.140 4.120 0.002 0.000 0.305 97 V C 1.272 177.328 176.094 -0.064 0.000 1.096 97 V CA 0.516 62.794 62.300 -0.038 0.000 1.130 97 V CB 1.064 32.861 31.823 -0.043 0.000 1.048 97 V HN 0.088 nan 8.190 nan 0.000 0.484 98 D N 0.313 120.696 120.400 -0.029 0.000 2.271 98 D HA 0.121 4.762 4.640 0.002 0.000 0.206 98 D C -0.318 175.786 176.300 -0.327 0.000 0.967 98 D CA 1.591 55.527 54.000 -0.106 0.000 0.867 98 D CB 0.253 41.092 40.800 0.064 0.000 0.960 98 D HN 0.711 nan 8.370 nan 0.000 0.509 99 Y N -0.647 119.584 120.300 -0.114 0.000 2.552 99 Y HA 0.413 4.964 4.550 0.002 0.000 0.337 99 Y C -0.498 175.260 175.900 -0.236 0.000 1.094 99 Y CA -0.839 57.164 58.100 -0.162 0.000 1.028 99 Y CB 2.041 40.440 38.460 -0.102 0.000 1.321 99 Y HN -0.333 nan 8.280 nan 0.000 0.456 100 I N 2.267 122.682 120.570 -0.258 0.000 2.406 100 I HA 0.233 4.404 4.170 0.002 0.000 0.290 100 I C -1.101 174.884 176.117 -0.221 0.000 0.999 100 I CA -0.656 60.400 61.300 -0.407 0.000 1.124 100 I CB 1.565 38.971 38.000 -0.989 0.000 1.289 100 I HN 0.540 nan 8.210 nan 0.000 0.441 101 D N 6.515 126.859 120.400 -0.093 0.000 2.359 101 D HA 0.060 4.702 4.640 0.002 0.000 0.230 101 D C -0.159 176.143 176.300 0.004 0.000 1.118 101 D CA -0.234 53.747 54.000 -0.032 0.000 0.844 101 D CB 0.935 41.694 40.800 -0.068 0.000 1.059 101 D HN 0.464 nan 8.370 nan 0.000 0.493 102 E N 2.985 123.248 120.200 0.105 0.000 2.003 102 E HA 0.154 4.505 4.350 0.002 0.000 0.279 102 E C -1.017 175.593 176.600 0.017 0.000 1.132 102 E CA -0.230 56.232 56.400 0.103 0.000 0.888 102 E CB 0.278 30.090 29.700 0.188 0.000 1.056 102 E HN 0.188 nan 8.360 nan 0.000 0.399 103 S N 3.658 119.337 115.700 -0.034 0.000 2.449 103 S HA 0.057 4.528 4.470 0.002 0.000 0.310 103 S C 0.899 175.450 174.600 -0.082 0.000 1.096 103 S CA -0.805 57.357 58.200 -0.063 0.000 1.095 103 S CB 1.148 64.305 63.200 -0.072 0.000 1.007 103 S HN 0.669 nan 8.310 nan 0.000 0.474 104 E N 4.654 124.809 120.200 -0.074 0.000 2.472 104 E HA -0.057 4.294 4.350 0.002 0.000 0.200 104 E C 1.207 177.768 176.600 -0.066 0.000 1.046 104 E CA 0.768 57.115 56.400 -0.087 0.000 0.871 104 E CB -0.380 29.291 29.700 -0.049 0.000 0.806 104 E HN 0.486 nan 8.360 nan 0.000 0.533 105 V N 1.299 121.180 119.914 -0.054 0.000 2.719 105 V HA -0.042 4.079 4.120 0.002 0.000 0.252 105 V C 1.771 177.843 176.094 -0.037 0.000 1.065 105 V CA 0.755 63.034 62.300 -0.034 0.000 1.086 105 V CB -0.430 31.375 31.823 -0.031 0.000 0.700 105 V HN 0.168 nan 8.190 nan 0.000 0.467 106 L N -0.197 120.992 121.223 -0.057 0.000 2.468 106 L HA 0.259 4.600 4.340 0.002 0.000 0.254 106 L C 0.627 177.451 176.870 -0.076 0.000 1.171 106 L CA -0.228 54.578 54.840 -0.057 0.000 0.809 106 L CB 0.282 42.301 42.059 -0.066 0.000 1.155 106 L HN 0.042 nan 8.230 nan 0.000 0.473 107 T N 1.838 116.357 114.554 -0.057 0.000 2.769 107 T HA 0.168 4.519 4.350 0.002 0.000 0.293 107 T C -2.300 172.311 174.700 -0.148 0.000 0.931 107 T CA -0.863 61.203 62.100 -0.057 0.000 1.139 107 T CB 0.405 69.275 68.868 0.004 0.000 0.881 107 T HN 0.284 nan 8.240 nan 0.000 0.532 108 P HA 0.172 nan 4.420 nan 0.000 0.265 108 P C 0.134 177.204 177.300 -0.383 0.000 1.193 108 P CA -0.110 62.656 63.100 -0.556 0.000 0.765 108 P CB 0.546 31.465 31.700 -1.302 0.000 0.823 109 A N 2.365 125.029 122.820 -0.260 0.000 2.044 109 A HA 0.066 4.387 4.320 0.002 0.000 0.213 109 A C 0.649 178.147 177.584 -0.143 0.000 1.169 109 A CA 0.963 52.918 52.037 -0.136 0.000 0.724 109 A CB -0.058 18.898 19.000 -0.073 0.000 0.840 109 A HN 0.479 nan 8.150 nan 0.000 0.463 110 D N -2.163 118.113 120.400 -0.205 0.000 2.620 110 D HA 0.322 4.963 4.640 0.002 0.000 0.252 110 D C -0.661 175.539 176.300 -0.166 0.000 1.207 110 D CA -0.612 53.339 54.000 -0.082 0.000 0.884 110 D CB 0.780 41.586 40.800 0.010 0.000 1.262 110 D HN 0.283 nan 8.370 nan 0.000 0.552 111 W N 2.160 123.440 121.300 -0.033 0.000 3.256 111 W HA 0.070 4.731 4.660 0.001 0.000 0.269 111 W C 1.690 178.172 176.519 -0.062 0.000 1.310 111 W CA 0.086 57.403 57.345 -0.046 0.000 1.673 111 W CB 0.727 30.169 29.460 -0.030 0.000 1.115 111 W HN 0.340 nan 8.180 nan 0.000 0.686 112 T N -2.678 111.923 114.554 0.077 0.000 3.085 112 T HA 0.093 4.444 4.350 0.002 0.000 0.241 112 T C 0.097 174.624 174.700 -0.288 0.000 0.988 112 T CA 0.469 62.488 62.100 -0.135 0.000 1.117 112 T CB 0.063 68.773 68.868 -0.265 0.000 0.978 112 T HN -0.192 nan 8.240 nan 0.000 0.454 113 H N 1.372 120.491 119.070 0.081 0.000 2.489 113 H HA 0.402 4.959 4.556 0.002 0.000 0.343 113 H C -0.321 175.046 175.328 0.066 0.000 1.086 113 H CA -0.512 55.595 56.048 0.098 0.000 1.198 113 H CB 1.024 30.833 29.762 0.079 0.000 1.490 113 H HN 0.313 nan 8.280 nan 0.000 0.504 114 H N 1.805 120.930 119.070 0.092 0.000 2.581 114 H HA 0.191 4.749 4.556 0.002 0.000 0.369 114 H C 0.774 176.133 175.328 0.052 0.000 1.351 114 H CA -0.420 55.649 56.048 0.035 0.000 1.434 114 H CB 1.607 31.354 29.762 -0.023 0.000 1.558 114 H HN 0.410 nan 8.280 nan 0.000 0.608 115 I N 1.175 121.816 120.570 0.117 0.000 2.692 115 I HA -0.098 4.073 4.170 0.002 0.000 0.284 115 I C 0.691 176.783 176.117 -0.042 0.000 1.159 115 I CA 0.583 61.919 61.300 0.061 0.000 1.423 115 I CB 0.296 38.258 38.000 -0.063 0.000 1.380 115 I HN 0.412 nan 8.210 nan 0.000 0.580 116 E N 6.185 126.385 120.200 0.001 0.000 1.802 116 E HA 0.025 4.376 4.350 0.002 0.000 0.265 116 E C 0.452 177.065 176.600 0.021 0.000 1.168 116 E CA -0.062 56.325 56.400 -0.023 0.000 1.033 116 E CB 0.293 29.959 29.700 -0.057 0.000 1.095 116 E HN 0.429 nan 8.360 nan 0.000 0.436 117 K N 1.113 121.399 120.400 -0.190 0.000 2.217 117 K HA -0.121 4.200 4.320 0.002 0.000 0.202 117 K C 1.180 177.803 176.600 0.038 0.000 1.051 117 K CA 1.108 57.148 56.287 -0.411 0.000 0.952 117 K CB 0.141 32.131 32.500 -0.849 0.000 0.736 117 K HN 0.356 nan 8.250 nan 0.000 0.453 118 D N 0.787 121.204 120.400 0.028 0.000 2.378 118 D HA -0.129 4.513 4.640 0.002 0.000 0.227 118 D C 0.739 177.083 176.300 0.074 0.000 1.012 118 D CA 0.752 54.790 54.000 0.063 0.000 0.905 118 D CB -0.020 40.790 40.800 0.017 0.000 0.895 118 D HN 0.098 nan 8.370 nan 0.000 0.532 119 K N -0.668 119.791 120.400 0.099 0.000 2.374 119 K HA 0.163 4.484 4.320 0.002 0.000 0.196 119 K C -0.215 176.314 176.600 -0.118 0.000 1.023 119 K CA -0.138 56.122 56.287 -0.045 0.000 1.103 119 K CB 0.388 32.794 32.500 -0.156 0.000 0.848 119 K HN 0.140 nan 8.250 nan 0.000 0.528 120 F N 0.589 120.584 119.950 0.075 0.000 2.497 120 F HA 0.279 4.808 4.527 0.002 0.000 0.331 120 F C 1.506 177.370 175.800 0.107 0.000 1.060 120 F CA -0.852 57.234 58.000 0.142 0.000 0.989 120 F CB 1.430 40.640 39.000 0.350 0.000 1.245 120 F HN -0.343 nan 8.300 nan 0.000 0.486 121 K N 0.383 120.938 120.400 0.259 0.000 2.276 121 K HA 0.125 4.446 4.320 0.002 0.000 0.198 121 K C 0.167 176.829 176.600 0.103 0.000 1.052 121 K CA 0.344 56.711 56.287 0.134 0.000 0.984 121 K CB 0.565 33.105 32.500 0.066 0.000 0.836 121 K HN 0.354 nan 8.250 nan 0.000 0.490 122 V N 4.309 124.290 119.914 0.112 0.000 2.655 122 V HA 0.073 4.194 4.120 0.002 0.000 0.300 122 V C -2.456 173.618 176.094 -0.033 0.000 1.044 122 V CA -1.788 60.483 62.300 -0.048 0.000 1.095 122 V CB 0.775 32.522 31.823 -0.128 0.000 0.952 122 V HN 0.059 nan 8.190 nan 0.000 0.485 123 P HA 0.308 nan 4.420 nan 0.000 0.275 123 P C -1.178 176.120 177.300 -0.004 0.000 1.227 123 P CA 0.106 63.192 63.100 -0.023 0.000 0.781 123 P CB 0.332 31.938 31.700 -0.157 0.000 0.906 124 F N 0.807 120.771 119.950 0.024 0.000 2.458 124 F HA 0.453 4.981 4.527 0.002 0.000 0.330 124 F C 0.469 176.305 175.800 0.061 0.000 1.082 124 F CA -0.930 57.083 58.000 0.022 0.000 0.995 124 F CB 1.814 40.790 39.000 -0.040 0.000 1.170 124 F HN 0.033 nan 8.300 nan 0.000 0.478 125 V N 3.329 123.366 119.914 0.205 0.000 2.483 125 V HA 0.593 4.714 4.120 0.002 0.000 0.295 125 V C -1.044 175.099 176.094 0.081 0.000 1.035 125 V CA -0.434 61.930 62.300 0.107 0.000 0.896 125 V CB 1.002 32.843 31.823 0.030 0.000 0.986 125 V HN 0.889 nan 8.190 nan 0.000 0.447 126 C N 4.671 123.999 119.300 0.047 0.000 2.614 126 C HA 0.847 5.308 4.460 0.002 0.000 0.320 126 C C 0.796 175.774 174.990 -0.020 0.000 1.200 126 C CA -0.483 58.549 59.018 0.023 0.000 1.700 126 C CB 1.269 29.022 27.740 0.022 0.000 2.275 126 C HN 1.143 nan 8.230 nan 0.000 0.492 127 G N 0.719 109.503 108.800 -0.028 0.000 2.507 127 G HA2 0.657 4.618 3.960 0.002 0.000 0.271 127 G HA3 0.657 4.618 3.960 0.002 0.000 0.271 127 G C -0.773 174.102 174.900 -0.042 0.000 1.189 127 G CA 0.051 45.128 45.100 -0.038 0.000 0.859 127 G HN 1.348 nan 8.290 nan 0.000 0.542 128 A N 0.840 123.627 122.820 -0.055 0.000 2.547 128 A HA 0.653 4.974 4.320 0.002 0.000 0.297 128 A C 0.265 177.732 177.584 -0.194 0.000 1.056 128 A CA -0.693 51.285 52.037 -0.098 0.000 0.688 128 A CB 1.577 20.539 19.000 -0.063 0.000 1.282 128 A HN 0.607 nan 8.150 nan 0.000 0.400 129 K N 0.210 120.425 120.400 -0.307 0.000 2.352 129 K HA 0.200 4.521 4.320 0.002 0.000 0.194 129 K C -0.394 176.053 176.600 -0.254 0.000 1.038 129 K CA 1.127 57.045 56.287 -0.615 0.000 1.023 129 K CB 0.317 32.474 32.500 -0.572 0.000 0.840 129 K HN 0.881 nan 8.250 nan 0.000 0.519 130 D N -1.792 118.532 120.400 -0.127 0.000 2.768 130 D HA 0.003 4.644 4.640 0.002 0.000 0.327 130 D C 0.353 176.631 176.300 -0.037 0.000 1.302 130 D CA -0.812 53.157 54.000 -0.051 0.000 0.897 130 D CB 0.242 41.019 40.800 -0.039 0.000 1.420 130 D HN -0.203 nan 8.370 nan 0.000 0.494 131 L N 0.736 121.948 121.223 -0.019 0.000 2.027 131 L HA 0.198 4.539 4.340 0.002 0.000 0.206 131 L C 2.191 179.046 176.870 -0.024 0.000 1.074 131 L CA 2.725 57.556 54.840 -0.015 0.000 0.745 131 L CB -1.163 40.892 42.059 -0.006 0.000 0.898 131 L HN 0.729 nan 8.230 nan 0.000 0.433 132 G N -0.985 107.799 108.800 -0.027 0.000 2.529 132 G HA2 -0.320 3.641 3.960 0.002 0.000 0.219 132 G HA3 -0.320 3.641 3.960 0.002 0.000 0.219 132 G C 1.466 176.336 174.900 -0.050 0.000 1.177 132 G CA 0.975 46.056 45.100 -0.032 0.000 0.773 132 G HN 0.538 nan 8.290 nan 0.000 0.573 133 E N 0.447 120.611 120.200 -0.061 0.000 2.085 133 E HA -0.093 4.259 4.350 0.002 0.000 0.194 133 E C 2.972 179.519 176.600 -0.088 0.000 0.994 133 E CA 0.797 57.145 56.400 -0.087 0.000 0.801 133 E CB -0.218 29.426 29.700 -0.094 0.000 0.743 133 E HN 0.423 nan 8.360 nan 0.000 0.453 134 A N 1.145 123.928 122.820 -0.061 0.000 1.902 134 A HA -0.162 4.159 4.320 0.002 0.000 0.217 134 A C 2.187 179.745 177.584 -0.043 0.000 1.181 134 A CA 1.070 53.081 52.037 -0.044 0.000 0.623 134 A CB -0.587 18.402 19.000 -0.019 0.000 0.818 134 A HN 0.131 nan 8.150 nan 0.000 0.443 135 L N -1.251 119.949 121.223 -0.039 0.000 2.056 135 L HA -0.156 4.185 4.340 0.002 0.000 0.207 135 L C 2.866 179.707 176.870 -0.048 0.000 1.078 135 L CA 1.270 56.091 54.840 -0.033 0.000 0.749 135 L CB -0.535 41.510 42.059 -0.023 0.000 0.901 135 L HN 0.367 nan 8.230 nan 0.000 0.433 136 R N -0.320 120.139 120.500 -0.068 0.000 2.081 136 R HA -0.116 4.225 4.340 0.002 0.000 0.235 136 R C 2.452 178.681 176.300 -0.118 0.000 1.131 136 R CA 0.980 57.026 56.100 -0.089 0.000 0.960 136 R CB -0.238 29.995 30.300 -0.112 0.000 0.856 136 R HN 0.297 nan 8.270 nan 0.000 0.436 137 R N 0.655 121.072 120.500 -0.139 0.000 2.092 137 R HA -0.043 4.298 4.340 0.002 0.000 0.231 137 R C 2.253 178.508 176.300 -0.076 0.000 1.119 137 R CA 1.129 57.145 56.100 -0.139 0.000 0.970 137 R CB -0.588 29.632 30.300 -0.133 0.000 0.864 137 R HN 0.303 nan 8.270 nan 0.000 0.440 138 I N 1.294 121.835 120.570 -0.048 0.000 2.202 138 I HA -0.269 3.902 4.170 0.002 0.000 0.242 138 I C 2.180 178.282 176.117 -0.025 0.000 1.091 138 I CA 1.200 62.488 61.300 -0.021 0.000 1.368 138 I CB -0.371 37.625 38.000 -0.007 0.000 1.058 138 I HN 0.125 nan 8.210 nan 0.000 0.410 139 N N 1.217 119.897 118.700 -0.033 0.000 2.137 139 N HA -0.238 4.503 4.740 0.002 0.000 0.190 139 N C 1.651 177.141 175.510 -0.034 0.000 1.017 139 N CA 1.613 54.646 53.050 -0.029 0.000 0.859 139 N CB -0.055 38.414 38.487 -0.029 0.000 1.002 139 N HN 0.340 nan 8.380 nan 0.000 0.428 140 E N -1.765 118.403 120.200 -0.053 0.000 2.347 140 E HA 0.096 4.447 4.350 0.002 0.000 0.196 140 E C 0.855 177.413 176.600 -0.070 0.000 1.008 140 E CA 0.644 57.007 56.400 -0.061 0.000 0.852 140 E CB 0.024 29.676 29.700 -0.080 0.000 0.783 140 E HN 0.522 nan 8.360 nan 0.000 0.505 141 G N 0.220 108.988 108.800 -0.053 0.000 2.198 141 G HA2 -0.157 3.804 3.960 0.002 0.000 0.156 141 G HA3 -0.157 3.804 3.960 0.002 0.000 0.156 141 G C 0.263 175.158 174.900 -0.008 0.000 1.012 141 G CA -0.317 44.765 45.100 -0.030 0.000 0.692 141 G HN 0.407 nan 8.290 nan 0.000 0.492 142 A N 0.413 123.223 122.820 -0.017 0.000 2.546 142 A HA 0.655 4.977 4.320 0.002 0.000 0.243 142 A C 1.612 179.245 177.584 0.083 0.000 1.063 142 A CA 1.365 53.430 52.037 0.047 0.000 0.757 142 A CB 0.577 19.593 19.000 0.028 0.000 0.991 142 A HN 1.747 nan 8.150 nan 0.000 0.503 143 A N 2.526 125.429 122.820 0.137 0.000 2.132 143 A HA 0.453 4.774 4.320 0.002 0.000 0.213 143 A C 0.752 178.401 177.584 0.108 0.000 1.154 143 A CA 1.185 53.297 52.037 0.124 0.000 0.753 143 A CB -0.093 19.000 19.000 0.155 0.000 0.826 143 A HN 1.090 nan 8.150 nan 0.000 0.469 144 M N 0.178 119.837 119.600 0.099 0.000 2.413 144 M HA 0.486 4.968 4.480 0.002 0.000 0.287 144 M C -2.442 173.893 176.300 0.058 0.000 1.186 144 M CA -0.652 54.685 55.300 0.062 0.000 0.927 144 M CB 1.495 34.091 32.600 -0.007 0.000 1.715 144 M HN -0.050 nan 8.290 nan 0.000 0.478 145 I N 3.865 124.478 120.570 0.073 0.000 2.562 145 I HA 0.642 4.813 4.170 0.002 0.000 0.301 145 I C -0.345 175.841 176.117 0.114 0.000 1.003 145 I CA -0.391 60.950 61.300 0.067 0.000 1.127 145 I CB 1.928 39.963 38.000 0.058 0.000 1.304 145 I HN 0.821 nan 8.210 nan 0.000 0.446 146 R N 1.267 121.810 120.500 0.071 0.000 2.774 146 R HA 0.661 5.003 4.340 0.002 0.000 0.272 146 R C -0.574 175.768 176.300 0.069 0.000 1.000 146 R CA -0.728 55.439 56.100 0.112 0.000 0.906 146 R CB 1.311 31.607 30.300 -0.007 0.000 1.227 146 R HN 0.624 nan 8.270 nan 0.000 0.468 147 T N -0.848 113.774 114.554 0.114 0.000 2.802 147 T HA 0.160 4.512 4.350 0.002 0.000 0.305 147 T C 0.660 175.444 174.700 0.140 0.000 1.053 147 T CA -0.504 61.692 62.100 0.160 0.000 1.058 147 T CB 0.968 69.951 68.868 0.191 0.000 0.988 147 T HN 0.715 nan 8.240 nan 0.000 0.539 148 K N 0.832 121.391 120.400 0.265 0.000 2.262 148 K HA 0.236 4.558 4.320 0.002 0.000 0.200 148 K C 1.672 178.379 176.600 0.178 0.000 1.049 148 K CA 0.399 56.784 56.287 0.163 0.000 0.979 148 K CB -0.646 31.911 32.500 0.095 0.000 0.773 148 K HN 0.948 nan 8.250 nan 0.000 0.474 149 G N 2.123 111.047 108.800 0.206 0.000 2.564 149 G HA2 -0.323 3.638 3.960 0.002 0.000 0.309 149 G HA3 -0.323 3.638 3.960 0.002 0.000 0.309 149 G C -0.368 174.555 174.900 0.039 0.000 1.320 149 G CA 0.250 45.351 45.100 0.002 0.000 0.941 149 G HN 0.327 nan 8.290 nan 0.000 0.543 150 E N -0.248 119.957 120.200 0.009 0.000 2.580 150 E HA 0.626 4.977 4.350 0.002 0.000 0.248 150 E C 0.402 177.014 176.600 0.019 0.000 1.018 150 E CA 0.382 56.794 56.400 0.020 0.000 0.775 150 E CB 0.551 30.255 29.700 0.006 0.000 1.378 150 E HN 1.100 nan 8.360 nan 0.000 0.401 151 A N 2.005 124.839 122.820 0.023 0.000 2.477 151 A HA 0.500 4.821 4.320 0.002 0.000 0.246 151 A C 1.426 179.024 177.584 0.022 0.000 1.078 151 A CA 0.687 52.736 52.037 0.021 0.000 0.770 151 A CB -0.140 18.869 19.000 0.014 0.000 1.011 151 A HN 1.175 nan 8.150 nan 0.000 0.494 152 G N 1.313 110.128 108.800 0.026 0.000 2.184 152 G HA2 -0.315 3.646 3.960 0.002 0.000 0.264 152 G HA3 -0.315 3.646 3.960 0.002 0.000 0.264 152 G C 0.988 175.900 174.900 0.021 0.000 0.975 152 G CA 1.608 46.724 45.100 0.026 0.000 0.642 152 G HN 2.037 nan 8.290 nan 0.000 0.536 153 T N -2.559 112.005 114.554 0.017 0.000 3.057 153 T HA 0.416 4.767 4.350 0.002 0.000 0.254 153 T C 2.489 177.194 174.700 0.010 0.000 1.094 153 T CA 1.614 63.722 62.100 0.013 0.000 1.088 153 T CB 0.136 69.010 68.868 0.009 0.000 0.934 153 T HN 2.161 nan 8.240 nan 0.000 0.497 154 G N 1.553 110.360 108.800 0.010 0.000 2.166 154 G HA2 -0.239 3.722 3.960 0.002 0.000 0.260 154 G HA3 -0.239 3.722 3.960 0.002 0.000 0.260 154 G C -0.223 174.678 174.900 0.000 0.000 0.986 154 G CA 0.313 45.417 45.100 0.007 0.000 0.683 154 G HN 0.755 nan 8.290 nan 0.000 0.527 155 D N -0.143 120.255 120.400 -0.003 0.000 2.392 155 D HA 0.467 5.108 4.640 0.002 0.000 0.228 155 D C 1.128 177.416 176.300 -0.020 0.000 1.074 155 D CA -0.230 53.764 54.000 -0.010 0.000 0.838 155 D CB 1.360 42.154 40.800 -0.010 0.000 1.067 155 D HN 0.075 nan 8.370 nan 0.000 0.511 156 V N 3.743 123.644 119.914 -0.022 0.000 3.141 156 V HA -0.137 3.985 4.120 0.002 0.000 0.265 156 V C 2.015 178.077 176.094 -0.053 0.000 1.126 156 V CA 2.072 64.354 62.300 -0.031 0.000 1.141 156 V CB -0.408 31.401 31.823 -0.022 0.000 0.743 156 V HN 0.676 nan 8.190 nan 0.000 0.492 157 S N -0.942 114.727 115.700 -0.053 0.000 2.399 157 S HA -0.180 4.291 4.470 0.002 0.000 0.231 157 S C 1.810 176.337 174.600 -0.122 0.000 1.022 157 S CA 1.256 59.416 58.200 -0.066 0.000 0.983 157 S CB -0.355 62.818 63.200 -0.044 0.000 0.803 157 S HN 0.659 nan 8.310 nan 0.000 0.480 158 E N 1.871 121.977 120.200 -0.157 0.000 2.072 158 E HA 0.029 4.380 4.350 0.002 0.000 0.191 158 E C 2.494 178.758 176.600 -0.559 0.000 0.985 158 E CA 1.212 57.417 56.400 -0.326 0.000 0.801 158 E CB -0.745 28.817 29.700 -0.230 0.000 0.750 158 E HN 0.663 nan 8.360 nan 0.000 0.452 159 A N 0.973 123.618 122.820 -0.291 0.000 1.902 159 A HA -0.147 4.174 4.320 0.002 0.000 0.217 159 A C 2.617 180.118 177.584 -0.138 0.000 1.181 159 A CA 1.504 53.430 52.037 -0.185 0.000 0.623 159 A CB -0.735 18.230 19.000 -0.057 0.000 0.818 159 A HN 0.135 nan 8.150 nan 0.000 0.443 160 V N 0.431 120.277 119.914 -0.114 0.000 2.295 160 V HA -0.299 3.822 4.120 0.002 0.000 0.246 160 V C 2.572 178.630 176.094 -0.061 0.000 1.049 160 V CA 2.443 64.703 62.300 -0.067 0.000 1.024 160 V CB -0.664 31.128 31.823 -0.051 0.000 0.648 160 V HN 0.732 nan 8.190 nan 0.000 0.447 161 K N -0.586 119.748 120.400 -0.111 0.000 2.103 161 K HA -0.243 4.078 4.320 0.002 0.000 0.207 161 K C 2.046 178.680 176.600 0.058 0.000 1.048 161 K CA 2.142 58.398 56.287 -0.052 0.000 0.930 161 K CB -0.272 32.178 32.500 -0.083 0.000 0.716 161 K HN 0.700 nan 8.250 nan 0.000 0.444 162 H N -0.655 118.420 119.070 0.007 0.000 2.363 162 H HA -0.074 4.483 4.556 0.002 0.000 0.301 162 H C 2.138 177.471 175.328 0.007 0.000 1.074 162 H CA 0.869 56.922 56.048 0.008 0.000 1.354 162 H CB 0.105 29.873 29.762 0.010 0.000 1.397 162 H HN 0.148 nan 8.280 nan 0.000 0.516 163 I N 1.138 121.779 120.570 0.119 0.000 2.252 163 I HA -0.214 3.957 4.170 0.002 0.000 0.245 163 I C 2.186 178.329 176.117 0.044 0.000 1.102 163 I CA 1.180 62.518 61.300 0.064 0.000 1.385 163 I CB -0.145 37.873 38.000 0.029 0.000 1.064 163 I HN 0.073 nan 8.210 nan 0.000 0.414 164 R N 0.109 120.631 120.500 0.036 0.000 2.091 164 R HA -0.170 4.171 4.340 0.002 0.000 0.238 164 R C 2.455 178.777 176.300 0.036 0.000 1.136 164 R CA 1.456 57.572 56.100 0.027 0.000 0.959 164 R CB -0.848 29.463 30.300 0.019 0.000 0.856 164 R HN 0.425 nan 8.270 nan 0.000 0.437 165 R N 0.675 121.208 120.500 0.055 0.000 2.081 165 R HA -0.047 4.294 4.340 0.002 0.000 0.235 165 R C 2.401 178.721 176.300 0.035 0.000 1.131 165 R CA 1.194 57.324 56.100 0.049 0.000 0.960 165 R CB -0.227 30.115 30.300 0.070 0.000 0.856 165 R HN 0.146 nan 8.270 nan 0.000 0.436 166 I N 0.148 120.741 120.570 0.038 0.000 2.163 166 I HA -0.285 3.886 4.170 0.002 0.000 0.243 166 I C 2.138 178.267 176.117 0.020 0.000 1.085 166 I CA 1.706 63.021 61.300 0.024 0.000 1.347 166 I CB -0.442 37.575 38.000 0.028 0.000 1.044 166 I HN 0.242 nan 8.210 nan 0.000 0.408 167 T N -0.096 114.471 114.554 0.022 0.000 2.720 167 T HA -0.266 4.085 4.350 0.002 0.000 0.268 167 T C 1.809 176.518 174.700 0.014 0.000 1.037 167 T CA 1.777 63.887 62.100 0.016 0.000 1.144 167 T CB -0.311 68.565 68.868 0.014 0.000 0.864 167 T HN 0.471 nan 8.240 nan 0.000 0.444 168 E N 0.980 121.189 120.200 0.016 0.000 2.072 168 E HA -0.187 4.164 4.350 0.002 0.000 0.191 168 E C 2.052 178.659 176.600 0.012 0.000 0.985 168 E CA 1.165 57.574 56.400 0.014 0.000 0.801 168 E CB -0.030 29.680 29.700 0.016 0.000 0.750 168 E HN 0.586 nan 8.360 nan 0.000 0.452 169 E N 0.409 120.616 120.200 0.012 0.000 2.106 169 E HA -0.146 4.206 4.350 0.002 0.000 0.192 169 E C 2.231 178.835 176.600 0.007 0.000 0.984 169 E CA 0.979 57.385 56.400 0.009 0.000 0.806 169 E CB -0.039 29.666 29.700 0.007 0.000 0.750 169 E HN 0.378 nan 8.360 nan 0.000 0.458 170 I N 1.368 121.943 120.570 0.008 0.000 2.163 170 I HA -0.324 3.847 4.170 0.002 0.000 0.243 170 I C 2.624 178.746 176.117 0.008 0.000 1.085 170 I CA 1.304 62.609 61.300 0.008 0.000 1.347 170 I CB -0.271 37.735 38.000 0.010 0.000 1.044 170 I HN 0.056 nan 8.210 nan 0.000 0.408 171 K N 1.523 121.928 120.400 0.009 0.000 2.026 171 K HA -0.193 4.128 4.320 0.002 0.000 0.208 171 K C 2.208 178.813 176.600 0.007 0.000 1.048 171 K CA 1.613 57.904 56.287 0.008 0.000 0.929 171 K CB -0.175 32.331 32.500 0.009 0.000 0.713 171 K HN 0.263 nan 8.250 nan 0.000 0.439 172 A N 0.873 123.697 122.820 0.007 0.000 1.908 172 A HA -0.183 4.138 4.320 0.002 0.000 0.218 172 A C 2.407 179.994 177.584 0.005 0.000 1.181 172 A CA 1.741 53.781 52.037 0.006 0.000 0.627 172 A CB -1.062 17.942 19.000 0.006 0.000 0.818 172 A HN 0.603 nan 8.150 nan 0.000 0.445 173 C N -0.987 118.316 119.300 0.005 0.000 2.435 173 C HA -0.084 4.378 4.460 0.002 0.000 0.279 173 C C 2.750 177.742 174.990 0.004 0.000 1.321 173 C CA 1.073 60.094 59.018 0.004 0.000 1.752 173 C CB -1.377 26.365 27.740 0.003 0.000 1.959 173 C HN 0.663 nan 8.230 nan 0.000 0.500 174 Q N 0.014 119.817 119.800 0.005 0.000 2.364 174 Q HA -0.168 4.173 4.340 0.002 0.000 0.207 174 Q C 2.086 178.089 176.000 0.005 0.000 0.970 174 Q CA 1.018 56.824 55.803 0.005 0.000 0.888 174 Q CB -0.107 28.635 28.738 0.006 0.000 0.951 174 Q HN 0.738 nan 8.270 nan 0.000 0.469 175 Q N -0.099 119.704 119.800 0.005 0.000 2.378 175 Q HA 0.045 4.386 4.340 0.002 0.000 0.205 175 Q C -0.003 175.999 176.000 0.004 0.000 0.954 175 Q CA 0.152 55.957 55.803 0.004 0.000 0.901 175 Q CB 0.234 28.974 28.738 0.005 0.000 0.981 175 Q HN 0.329 nan 8.270 nan 0.000 0.483 176 L N 1.167 122.392 121.223 0.004 0.000 2.416 176 L HA 0.062 4.403 4.340 0.002 0.000 0.272 176 L C 1.008 177.880 176.870 0.003 0.000 1.161 176 L CA 0.263 55.105 54.840 0.003 0.000 0.845 176 L CB 0.543 42.604 42.059 0.003 0.000 1.119 176 L HN -0.013 nan 8.230 nan 0.000 0.464 177 K N 0.590 120.992 120.400 0.003 0.000 2.367 177 K HA 0.068 4.389 4.320 0.002 0.000 0.195 177 K C 0.627 177.229 176.600 0.002 0.000 1.060 177 K CA -0.016 56.273 56.287 0.003 0.000 1.022 177 K CB 0.827 33.329 32.500 0.003 0.000 0.894 177 K HN 0.512 nan 8.250 nan 0.000 0.540 178 S N 2.018 117.719 115.700 0.002 0.000 2.422 178 S HA 0.032 4.503 4.470 0.002 0.000 0.283 178 S C 0.957 175.558 174.600 0.002 0.000 1.163 178 S CA -0.430 57.771 58.200 0.002 0.000 1.054 178 S CB 0.505 63.706 63.200 0.002 0.000 0.967 178 S HN 0.097 nan 8.310 nan 0.000 0.499 179 E N 3.756 123.957 120.200 0.002 0.000 2.204 179 E HA -0.130 4.221 4.350 0.002 0.000 0.195 179 E C 0.881 177.481 176.600 0.001 0.000 0.990 179 E CA 0.906 57.306 56.400 0.002 0.000 0.821 179 E CB -0.052 29.648 29.700 0.002 0.000 0.750 179 E HN 0.714 nan 8.360 nan 0.000 0.477 180 D N 1.297 121.698 120.400 0.001 0.000 2.117 180 D HA -0.126 4.515 4.640 0.002 0.000 0.198 180 D C 1.509 177.809 176.300 0.001 0.000 0.982 180 D CA 0.829 54.830 54.000 0.001 0.000 0.828 180 D CB -0.186 40.615 40.800 0.001 0.000 0.967 180 D HN 0.106 nan 8.370 nan 0.000 0.464 181 D N 0.644 121.045 120.400 0.001 0.000 2.104 181 D HA -0.112 4.529 4.640 0.002 0.000 0.194 181 D C 2.349 178.650 176.300 0.001 0.000 0.994 181 D CA 0.425 54.425 54.000 0.001 0.000 0.830 181 D CB -0.295 40.506 40.800 0.001 0.000 0.959 181 D HN 0.263 nan 8.370 nan 0.000 0.452 182 I N 1.246 121.816 120.570 0.001 0.000 2.118 182 I HA -0.319 3.853 4.170 0.002 0.000 0.241 182 I C 2.517 178.634 176.117 -0.000 0.000 1.070 182 I CA 1.328 62.629 61.300 0.001 0.000 1.327 182 I CB -0.314 37.687 38.000 0.001 0.000 1.034 182 I HN -0.061 nan 8.210 nan 0.000 0.405 183 A N 0.547 123.367 122.820 0.000 0.000 1.940 183 A HA -0.282 4.040 4.320 0.002 0.000 0.219 183 A C 2.364 179.948 177.584 -0.001 0.000 1.176 183 A CA 2.115 54.151 52.037 -0.000 0.000 0.631 183 A CB -0.557 18.443 19.000 -0.000 0.000 0.814 183 A HN 0.424 nan 8.150 nan 0.000 0.446 184 K N -0.368 120.032 120.400 -0.000 0.000 2.097 184 K HA -0.054 4.267 4.320 0.002 0.000 0.205 184 K C 1.721 178.321 176.600 -0.001 0.000 1.050 184 K CA 1.414 57.700 56.287 -0.001 0.000 0.938 184 K CB -0.227 32.273 32.500 -0.000 0.000 0.718 184 K HN 0.203 nan 8.250 nan 0.000 0.442 185 V N 1.395 121.309 119.914 -0.001 0.000 2.295 185 V HA -0.245 3.876 4.120 0.002 0.000 0.246 185 V C 2.453 178.545 176.094 -0.004 0.000 1.049 185 V CA 2.003 64.302 62.300 -0.002 0.000 1.024 185 V CB -0.751 31.071 31.823 -0.001 0.000 0.648 185 V HN 0.519 nan 8.190 nan 0.000 0.447 186 A N -0.333 122.485 122.820 -0.003 0.000 1.940 186 A HA -0.294 4.027 4.320 0.002 0.000 0.219 186 A C 2.304 179.885 177.584 -0.005 0.000 1.176 186 A CA 2.118 54.152 52.037 -0.005 0.000 0.631 186 A CB -0.510 18.488 19.000 -0.004 0.000 0.814 186 A HN 0.672 nan 8.150 nan 0.000 0.446 187 E N -0.327 119.871 120.200 -0.003 0.000 2.047 187 E HA -0.262 4.089 4.350 0.002 0.000 0.191 187 E C 1.962 178.560 176.600 -0.003 0.000 0.987 187 E CA 1.437 57.836 56.400 -0.003 0.000 0.799 187 E CB -0.176 29.523 29.700 -0.001 0.000 0.752 187 E HN 0.574 nan 8.360 nan 0.000 0.449 188 E N 0.570 120.768 120.200 -0.004 0.000 2.118 188 E HA -0.184 4.167 4.350 0.002 0.000 0.195 188 E C 1.910 178.506 176.600 -0.007 0.000 0.992 188 E CA 1.680 58.078 56.400 -0.004 0.000 0.804 188 E CB -0.178 29.520 29.700 -0.003 0.000 0.741 188 E HN 0.368 nan 8.360 nan 0.000 0.458 189 M N -0.625 118.969 119.600 -0.009 0.000 2.562 189 M HA 0.124 4.605 4.480 0.002 0.000 0.257 189 M C 0.091 176.381 176.300 -0.016 0.000 1.099 189 M CA 0.559 55.851 55.300 -0.014 0.000 1.099 189 M CB 0.154 32.745 32.600 -0.015 0.000 1.427 189 M HN -0.069 nan 8.290 nan 0.000 0.489 190 R N -0.220 120.273 120.500 -0.011 0.000 3.418 190 R HA -0.108 4.234 4.340 0.002 0.000 0.274 190 R C -1.031 175.261 176.300 -0.013 0.000 1.108 190 R CA 0.548 56.642 56.100 -0.010 0.000 0.741 190 R CB -2.353 27.942 30.300 -0.009 0.000 1.223 190 R HN 0.409 nan 8.270 nan 0.000 0.434 191 V N -4.257 115.650 119.914 -0.012 0.000 3.040 191 V HA 0.855 4.976 4.120 0.002 0.000 0.312 191 V C -2.410 173.679 176.094 -0.008 0.000 1.115 191 V CA -2.804 59.488 62.300 -0.013 0.000 0.998 191 V CB 2.333 34.147 31.823 -0.016 0.000 1.042 191 V HN -0.140 nan 8.190 nan 0.000 0.433 192 P HA 0.147 nan 4.420 nan 0.000 0.268 192 P C 0.828 178.126 177.300 -0.004 0.000 1.204 192 P CA 0.191 63.288 63.100 -0.005 0.000 0.768 192 P CB 1.196 32.893 31.700 -0.005 0.000 0.842 193 V N 3.239 123.151 119.914 -0.003 0.000 2.469 193 V HA -0.257 3.865 4.120 0.002 0.000 0.251 193 V C 1.996 178.090 176.094 -0.001 0.000 1.064 193 V CA 2.817 65.116 62.300 -0.002 0.000 1.066 193 V CB -0.994 30.828 31.823 -0.001 0.000 0.667 193 V HN 0.728 nan 8.190 nan 0.000 0.461 194 S N -0.283 115.417 115.700 -0.000 0.000 2.399 194 S HA -0.188 4.283 4.470 0.002 0.000 0.231 194 S C 1.925 176.525 174.600 0.001 0.000 1.022 194 S CA 1.603 59.803 58.200 0.001 0.000 0.983 194 S CB -0.591 62.610 63.200 0.001 0.000 0.803 194 S HN 0.497 nan 8.310 nan 0.000 0.480 195 L N 1.254 122.477 121.223 -0.000 0.000 1.994 195 L HA 0.132 4.473 4.340 0.002 0.000 0.208 195 L C 2.286 179.156 176.870 0.001 0.000 1.071 195 L CA 1.611 56.451 54.840 0.000 0.000 0.745 195 L CB -1.172 40.885 42.059 -0.003 0.000 0.892 195 L HN 0.406 nan 8.230 nan 0.000 0.431 196 L N -0.352 120.871 121.223 -0.001 0.000 2.046 196 L HA -0.209 4.133 4.340 0.002 0.000 0.208 196 L C 2.452 179.323 176.870 0.002 0.000 1.077 196 L CA 1.852 56.692 54.840 -0.000 0.000 0.747 196 L CB -0.754 41.304 42.059 -0.002 0.000 0.896 196 L HN 0.254 nan 8.230 nan 0.000 0.432 197 K N -0.628 119.773 120.400 0.002 0.000 2.097 197 K HA -0.197 4.125 4.320 0.002 0.000 0.205 197 K C 1.865 178.468 176.600 0.005 0.000 1.050 197 K CA 1.428 57.717 56.287 0.003 0.000 0.938 197 K CB -0.255 32.247 32.500 0.003 0.000 0.718 197 K HN 0.429 nan 8.250 nan 0.000 0.442 198 D N 0.271 120.675 120.400 0.006 0.000 2.097 198 D HA -0.142 4.499 4.640 0.002 0.000 0.195 198 D C 1.656 177.961 176.300 0.009 0.000 0.989 198 D CA 1.017 55.021 54.000 0.008 0.000 0.827 198 D CB 0.042 40.847 40.800 0.008 0.000 0.966 198 D HN -0.096 nan 8.370 nan 0.000 0.456 199 V N 0.690 120.609 119.914 0.008 0.000 2.287 199 V HA -0.242 3.880 4.120 0.002 0.000 0.248 199 V C 2.685 178.784 176.094 0.009 0.000 1.053 199 V CA 1.439 63.744 62.300 0.009 0.000 1.027 199 V CB -0.555 31.272 31.823 0.007 0.000 0.646 199 V HN 0.352 nan 8.190 nan 0.000 0.447 200 L N -0.530 120.697 121.223 0.007 0.000 2.141 200 L HA -0.171 4.170 4.340 0.002 0.000 0.209 200 L C 2.498 179.373 176.870 0.007 0.000 1.094 200 L CA 1.545 56.389 54.840 0.007 0.000 0.763 200 L CB -0.626 41.436 42.059 0.005 0.000 0.908 200 L HN 0.430 nan 8.230 nan 0.000 0.437 201 E N 0.017 120.222 120.200 0.008 0.000 2.051 201 E HA -0.127 4.224 4.350 0.002 0.000 0.189 201 E C 2.049 178.655 176.600 0.010 0.000 0.979 201 E CA 0.675 57.080 56.400 0.008 0.000 0.803 201 E CB 0.126 29.831 29.700 0.008 0.000 0.761 201 E HN 0.249 nan 8.360 nan 0.000 0.451 202 K N -0.258 120.149 120.400 0.011 0.000 2.365 202 K HA -0.002 4.319 4.320 0.002 0.000 0.199 202 K C 1.222 177.829 176.600 0.013 0.000 1.045 202 K CA 0.836 57.130 56.287 0.013 0.000 0.962 202 K CB 0.191 32.700 32.500 0.015 0.000 0.759 202 K HN 0.332 nan 8.250 nan 0.000 0.469 203 G N 2.796 111.603 108.800 0.012 0.000 2.179 203 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 203 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 203 G C -0.090 174.818 174.900 0.013 0.000 1.010 203 G CA 1.286 46.394 45.100 0.012 0.000 0.736 203 G HN 0.471 nan 8.290 nan 0.000 0.513 204 K N -1.437 118.972 120.400 0.015 0.000 2.607 204 K HA 0.647 4.968 4.320 0.002 0.000 0.287 204 K C -0.277 176.335 176.600 0.020 0.000 0.996 204 K CA -1.399 54.899 56.287 0.018 0.000 0.876 204 K CB 0.865 33.377 32.500 0.019 0.000 1.496 204 K HN 0.115 nan 8.250 nan 0.000 0.415 205 L N 1.728 122.966 121.223 0.024 0.000 2.461 205 L HA 0.164 4.505 4.340 0.002 0.000 0.272 205 L C -1.203 175.686 176.870 0.031 0.000 1.197 205 L CA -1.560 53.297 54.840 0.027 0.000 0.836 205 L CB 0.342 42.421 42.059 0.033 0.000 1.105 205 L HN 0.645 nan 8.230 nan 0.000 0.477 206 P HA -0.016 nan 4.420 nan 0.000 0.242 206 P C -0.171 177.154 177.300 0.042 0.000 1.197 206 P CA 0.560 63.679 63.100 0.031 0.000 0.765 206 P CB 0.054 31.769 31.700 0.025 0.000 0.936 207 V N -3.269 116.675 119.914 0.050 0.000 3.141 207 V HA 0.566 4.688 4.120 0.002 0.000 0.312 207 V C 0.272 176.419 176.094 0.087 0.000 1.157 207 V CA -1.579 60.761 62.300 0.067 0.000 1.041 207 V CB 1.625 33.487 31.823 0.066 0.000 1.071 207 V HN -0.135 nan 8.190 nan 0.000 0.441 208 V N 0.347 120.331 119.914 0.117 0.000 2.763 208 V HA 0.419 4.541 4.120 0.002 0.000 0.306 208 V C 0.066 176.290 176.094 0.217 0.000 1.059 208 V CA 0.117 62.525 62.300 0.181 0.000 1.138 208 V CB 0.435 32.428 31.823 0.283 0.000 0.940 208 V HN 1.042 nan 8.190 nan 0.000 0.489 209 N N 3.035 121.875 118.700 0.233 0.000 2.479 209 N HA 0.462 5.204 4.740 0.002 0.000 0.261 209 N C -1.268 174.435 175.510 0.321 0.000 0.979 209 N CA -0.560 52.629 53.050 0.231 0.000 0.930 209 N CB 0.852 39.408 38.487 0.116 0.000 1.172 209 N HN 0.720 nan 8.380 nan 0.000 0.499 210 F N 1.107 121.116 119.950 0.097 0.000 2.399 210 F HA 0.605 5.133 4.527 0.002 0.000 0.328 210 F C 1.074 176.962 175.800 0.146 0.000 1.084 210 F CA -1.123 56.959 58.000 0.136 0.000 1.053 210 F CB 1.402 40.586 39.000 0.307 0.000 1.209 210 F HN 0.396 nan 8.300 nan 0.000 0.502 211 A N 2.256 125.194 122.820 0.197 0.000 2.363 211 A HA 0.749 5.070 4.320 0.002 0.000 0.270 211 A C -0.688 177.058 177.584 0.270 0.000 1.121 211 A CA -0.107 52.021 52.037 0.152 0.000 0.800 211 A CB 0.127 19.146 19.000 0.031 0.000 1.052 211 A HN 0.899 nan 8.150 nan 0.000 0.493 212 A N 1.334 124.261 122.820 0.178 0.000 2.547 212 A HA 0.836 5.157 4.320 0.002 0.000 0.297 212 A C 0.071 177.694 177.584 0.066 0.000 1.056 212 A CA 0.072 52.196 52.037 0.145 0.000 0.688 212 A CB 0.945 19.938 19.000 -0.013 0.000 1.282 212 A HN 2.802 nan 8.150 nan 0.000 0.400 213 G N 0.130 108.965 108.800 0.059 0.000 3.383 213 G HA2 0.518 4.480 3.960 0.002 0.000 0.685 213 G HA3 0.518 4.480 3.960 0.002 0.000 0.685 213 G C 1.252 176.165 174.900 0.021 0.000 1.104 213 G CA 0.896 46.016 45.100 0.032 0.000 0.957 213 G HN 2.942 nan 8.290 nan 0.000 0.461 214 G N -0.739 108.074 108.800 0.023 0.000 2.157 214 G HA2 0.006 3.968 3.960 0.002 0.000 0.248 214 G HA3 0.006 3.968 3.960 0.002 0.000 0.248 214 G C 0.589 175.495 174.900 0.010 0.000 0.979 214 G CA 0.485 45.591 45.100 0.010 0.000 0.650 214 G HN 1.999 nan 8.290 nan 0.000 0.529 215 V N 0.903 120.831 119.914 0.023 0.000 2.397 215 V HA 0.524 4.645 4.120 0.002 0.000 0.262 215 V C 1.325 177.426 176.094 0.012 0.000 1.047 215 V CA 1.007 63.317 62.300 0.018 0.000 1.003 215 V CB 0.582 32.423 31.823 0.031 0.000 1.037 215 V HN 0.837 nan 8.190 nan 0.000 0.480 216 A N 4.184 127.006 122.820 0.002 0.000 2.108 216 A HA 0.341 4.662 4.320 0.002 0.000 0.206 216 A C 1.125 178.702 177.584 -0.011 0.000 1.212 216 A CA 0.795 52.830 52.037 -0.003 0.000 0.843 216 A CB 0.358 19.357 19.000 -0.002 0.000 0.902 216 A HN 0.739 nan 8.150 nan 0.000 0.477 217 T N -4.806 109.742 114.554 -0.009 0.000 2.916 217 T HA 0.547 4.898 4.350 0.002 0.000 0.292 217 T C -2.485 172.210 174.700 -0.008 0.000 1.055 217 T CA -1.724 60.369 62.100 -0.011 0.000 1.009 217 T CB 1.854 70.717 68.868 -0.008 0.000 1.118 217 T HN -0.153 nan 8.240 nan 0.000 0.497 218 P HA -0.091 nan 4.420 nan 0.000 0.216 218 P C 1.715 179.021 177.300 0.011 0.000 1.153 218 P CA 1.835 64.937 63.100 0.003 0.000 0.858 218 P CB -0.314 31.388 31.700 0.004 0.000 0.789 219 A N -0.154 122.671 122.820 0.008 0.000 1.908 219 A HA -0.250 4.071 4.320 0.002 0.000 0.218 219 A C 2.016 179.605 177.584 0.008 0.000 1.181 219 A CA 2.214 54.258 52.037 0.012 0.000 0.627 219 A CB -1.456 17.548 19.000 0.007 0.000 0.818 219 A HN 0.110 nan 8.150 nan 0.000 0.445 220 D N 0.066 120.466 120.400 0.000 0.000 2.104 220 D HA -0.082 4.560 4.640 0.002 0.000 0.194 220 D C 2.276 178.568 176.300 -0.012 0.000 0.994 220 D CA 1.637 55.633 54.000 -0.006 0.000 0.830 220 D CB -0.519 40.278 40.800 -0.007 0.000 0.959 220 D HN 0.430 nan 8.370 nan 0.000 0.452 221 A N 1.047 123.861 122.820 -0.011 0.000 1.877 221 A HA -0.066 4.256 4.320 0.002 0.000 0.216 221 A C 2.323 179.887 177.584 -0.033 0.000 1.186 221 A CA 2.426 54.448 52.037 -0.026 0.000 0.620 221 A CB -0.797 18.192 19.000 -0.018 0.000 0.822 221 A HN 0.244 nan 8.150 nan 0.000 0.443 222 A N -0.606 122.223 122.820 0.015 0.000 1.930 222 A HA -0.003 4.319 4.320 0.002 0.000 0.217 222 A C 2.135 179.734 177.584 0.025 0.000 1.175 222 A CA 1.648 53.725 52.037 0.067 0.000 0.627 222 A CB -0.616 18.455 19.000 0.119 0.000 0.815 222 A HN 0.736 nan 8.150 nan 0.000 0.443 223 L N -0.281 120.945 121.223 0.006 0.000 2.012 223 L HA -0.144 4.197 4.340 0.002 0.000 0.210 223 L C 2.238 179.080 176.870 -0.047 0.000 1.073 223 L CA 1.876 56.712 54.840 -0.006 0.000 0.748 223 L CB -0.414 41.641 42.059 -0.007 0.000 0.891 223 L HN 0.384 nan 8.230 nan 0.000 0.431 224 L N -1.448 119.732 121.223 -0.072 0.000 2.141 224 L HA -0.176 4.165 4.340 0.002 0.000 0.209 224 L C 2.479 179.234 176.870 -0.192 0.000 1.094 224 L CA 0.751 55.530 54.840 -0.102 0.000 0.763 224 L CB -0.534 41.477 42.059 -0.081 0.000 0.908 224 L HN 0.311 nan 8.230 nan 0.000 0.437 225 M N -0.682 118.741 119.600 -0.295 0.000 2.117 225 M HA -0.207 4.274 4.480 0.002 0.000 0.262 225 M C 2.242 178.206 176.300 -0.560 0.000 1.065 225 M CA 1.703 56.633 55.300 -0.616 0.000 1.114 225 M CB -1.108 30.858 32.600 -1.056 0.000 1.361 225 M HN 0.320 nan 8.290 nan 0.000 0.408 226 Q N -0.065 119.588 119.800 -0.244 0.000 2.226 226 Q HA -0.053 4.288 4.340 0.002 0.000 0.204 226 Q C 1.971 177.944 176.000 -0.044 0.000 0.975 226 Q CA 0.856 56.647 55.803 -0.020 0.000 0.866 226 Q CB -0.166 28.634 28.738 0.104 0.000 0.915 226 Q HN 0.492 nan 8.270 nan 0.000 0.440 227 L N -0.946 120.231 121.223 -0.077 0.000 2.610 227 L HA 0.047 4.388 4.340 0.002 0.000 0.232 227 L C 1.086 177.918 176.870 -0.064 0.000 1.149 227 L CA 0.585 55.394 54.840 -0.051 0.000 0.872 227 L CB 0.109 42.143 42.059 -0.042 0.000 0.992 227 L HN 0.433 nan 8.230 nan 0.000 0.447 228 G N -1.612 107.117 108.800 -0.119 0.000 2.175 228 G HA2 -0.205 3.757 3.960 0.002 0.000 0.182 228 G HA3 -0.205 3.757 3.960 0.002 0.000 0.182 228 G C 0.236 175.055 174.900 -0.134 0.000 1.003 228 G CA -0.284 44.750 45.100 -0.109 0.000 0.666 228 G HN 0.226 nan 8.290 nan 0.000 0.506 229 C N 0.972 120.163 119.300 -0.182 0.000 2.700 229 C HA 0.420 4.882 4.460 0.002 0.000 0.397 229 C C 1.429 176.237 174.990 -0.304 0.000 1.301 229 C CA 0.247 59.149 59.018 -0.194 0.000 2.219 229 C CB 0.674 28.297 27.740 -0.195 0.000 2.699 229 C HN 0.485 nan 8.230 nan 0.000 0.669 230 D N 0.004 120.203 120.400 -0.335 0.000 2.369 230 D HA 0.280 4.922 4.640 0.002 0.000 0.211 230 D C 0.708 176.482 176.300 -0.875 0.000 1.077 230 D CA 0.640 54.399 54.000 -0.401 0.000 0.842 230 D CB 0.585 41.322 40.800 -0.105 0.000 0.947 230 D HN 0.859 nan 8.370 nan 0.000 0.509 231 G N 0.131 108.172 108.800 -1.266 0.000 2.322 231 G HA2 0.385 4.346 3.960 0.002 0.000 0.295 231 G HA3 0.385 4.346 3.960 0.002 0.000 0.295 231 G C -1.790 172.541 174.900 -0.948 0.000 1.369 231 G CA -0.264 43.937 45.100 -1.498 0.000 0.821 231 G HN 0.150 nan 8.290 nan 0.000 0.536 232 V N -2.126 117.523 119.914 -0.441 0.000 2.888 232 V HA 0.884 5.005 4.120 0.002 0.000 0.309 232 V C -1.356 174.739 176.094 0.002 0.000 1.114 232 V CA -1.301 60.955 62.300 -0.073 0.000 0.940 232 V CB 1.645 33.427 31.823 -0.069 0.000 1.021 232 V HN 0.767 nan 8.190 nan 0.000 0.426 233 F N 4.297 124.327 119.950 0.134 0.000 2.408 233 F HA 0.747 5.275 4.527 0.002 0.000 0.344 233 F C 0.465 176.297 175.800 0.053 0.000 1.112 233 F CA -0.435 57.624 58.000 0.098 0.000 1.096 233 F CB 2.042 41.094 39.000 0.086 0.000 1.129 233 F HN 0.710 nan 8.300 nan 0.000 0.486 234 V N 0.867 120.894 119.914 0.189 0.000 2.715 234 V HA 0.974 5.095 4.120 0.002 0.000 0.310 234 V C 0.038 176.216 176.094 0.140 0.000 1.054 234 V CA -0.592 61.784 62.300 0.126 0.000 0.928 234 V CB 1.033 32.889 31.823 0.055 0.000 1.007 234 V HN 0.808 nan 8.190 nan 0.000 0.437 235 G N 1.646 110.513 108.800 0.112 0.000 2.531 235 G HA2 0.407 4.369 3.960 0.002 0.000 0.281 235 G HA3 0.407 4.369 3.960 0.002 0.000 0.281 235 G C 0.666 175.647 174.900 0.135 0.000 1.382 235 G CA 0.050 45.219 45.100 0.116 0.000 1.045 235 G HN 0.881 nan 8.290 nan 0.000 0.533 236 S N -0.420 115.364 115.700 0.140 0.000 2.507 236 S HA -0.046 4.425 4.470 0.002 0.000 0.235 236 S C 2.426 177.123 174.600 0.162 0.000 0.988 236 S CA 0.947 59.266 58.200 0.198 0.000 0.944 236 S CB -0.303 62.980 63.200 0.138 0.000 0.762 236 S HN 0.798 nan 8.310 nan 0.000 0.526 237 G N 2.633 111.485 108.800 0.087 0.000 2.503 237 G HA2 -0.223 3.738 3.960 0.002 0.000 0.221 237 G HA3 -0.223 3.738 3.960 0.002 0.000 0.221 237 G C 1.250 176.150 174.900 -0.000 0.000 1.131 237 G CA 0.731 45.858 45.100 0.044 0.000 0.756 237 G HN 0.428 nan 8.290 nan 0.000 0.572 238 I N 0.366 120.902 120.570 -0.057 0.000 2.145 238 I HA -0.144 4.028 4.170 0.002 0.000 0.244 238 I C 2.293 178.205 176.117 -0.342 0.000 1.075 238 I CA 1.015 62.159 61.300 -0.261 0.000 1.332 238 I CB -1.162 36.554 38.000 -0.473 0.000 1.033 238 I HN 0.141 nan 8.210 nan 0.000 0.410 239 F N 0.371 120.329 119.950 0.013 0.000 2.797 239 F HA 0.051 4.578 4.527 0.001 0.000 0.302 239 F C 2.120 177.925 175.800 0.009 0.000 1.130 239 F CA 0.352 58.358 58.000 0.010 0.000 1.387 239 F CB -0.356 38.650 39.000 0.010 0.000 1.107 239 F HN -0.026 nan 8.300 nan 0.000 0.577 240 K N 0.028 120.500 120.400 0.120 0.000 2.393 240 K HA 0.061 4.383 4.320 0.002 0.000 0.193 240 K C 1.081 177.702 176.600 0.035 0.000 1.026 240 K CA 0.109 56.441 56.287 0.076 0.000 1.064 240 K CB 0.198 32.735 32.500 0.062 0.000 0.833 240 K HN 0.175 nan 8.250 nan 0.000 0.521 241 S N -0.031 115.671 115.700 0.004 0.000 2.600 241 S HA 0.001 4.472 4.470 0.002 0.000 0.265 241 S C 1.238 175.836 174.600 -0.003 0.000 1.325 241 S CA -0.175 58.017 58.200 -0.014 0.000 1.002 241 S CB 1.526 64.698 63.200 -0.046 0.000 0.921 241 S HN 0.202 nan 8.310 nan 0.000 0.554 242 S N 0.395 116.093 115.700 -0.004 0.000 2.515 242 S HA 0.021 4.492 4.470 0.002 0.000 0.231 242 S C 0.579 175.179 174.600 -0.001 0.000 0.987 242 S CA 0.453 58.654 58.200 0.002 0.000 0.936 242 S CB -0.694 62.506 63.200 0.001 0.000 0.766 242 S HN 0.793 nan 8.310 nan 0.000 0.528 243 N N 0.986 119.677 118.700 -0.016 0.000 2.751 243 N HA 0.354 5.095 4.740 0.002 0.000 0.234 243 N C -2.803 172.677 175.510 -0.051 0.000 1.403 243 N CA -1.691 51.346 53.050 -0.020 0.000 0.747 243 N CB 1.425 39.901 38.487 -0.019 0.000 1.326 243 N HN -0.079 nan 8.380 nan 0.000 0.532 244 P HA -0.107 nan 4.420 nan 0.000 0.215 244 P C 1.491 178.690 177.300 -0.168 0.000 1.157 244 P CA 0.835 63.832 63.100 -0.173 0.000 0.868 244 P CB 0.578 32.216 31.700 -0.103 0.000 0.788 245 V N 0.127 120.003 119.914 -0.064 0.000 2.332 245 V HA -0.250 3.871 4.120 0.002 0.000 0.248 245 V C 2.659 178.724 176.094 -0.049 0.000 1.055 245 V CA 1.941 64.218 62.300 -0.039 0.000 1.038 245 V CB -1.104 30.721 31.823 0.003 0.000 0.651 245 V HN 0.077 nan 8.190 nan 0.000 0.450 246 R N -0.331 120.142 120.500 -0.044 0.000 2.081 246 R HA -0.159 4.182 4.340 0.002 0.000 0.235 246 R C 2.306 178.575 176.300 -0.052 0.000 1.131 246 R CA 1.696 57.774 56.100 -0.038 0.000 0.960 246 R CB -0.327 29.955 30.300 -0.029 0.000 0.856 246 R HN 0.436 nan 8.270 nan 0.000 0.436 247 L N 0.774 121.950 121.223 -0.078 0.000 2.027 247 L HA -0.026 4.315 4.340 0.002 0.000 0.206 247 L C 2.284 179.094 176.870 -0.100 0.000 1.074 247 L CA 2.138 56.925 54.840 -0.088 0.000 0.745 247 L CB -0.834 41.158 42.059 -0.111 0.000 0.898 247 L HN 0.238 nan 8.230 nan 0.000 0.433 248 A N -1.530 121.204 122.820 -0.143 0.000 1.883 248 A HA -0.228 4.094 4.320 0.002 0.000 0.217 248 A C 2.258 179.805 177.584 -0.061 0.000 1.186 248 A CA 2.439 54.399 52.037 -0.129 0.000 0.624 248 A CB -1.263 17.639 19.000 -0.164 0.000 0.822 248 A HN 0.518 nan 8.150 nan 0.000 0.444 249 T N 0.266 114.793 114.554 -0.045 0.000 2.746 249 T HA -0.010 4.342 4.350 0.002 0.000 0.267 249 T C 2.206 176.901 174.700 -0.009 0.000 1.039 249 T CA 1.572 63.662 62.100 -0.018 0.000 1.142 249 T CB -0.450 68.411 68.868 -0.012 0.000 0.866 249 T HN 0.608 nan 8.240 nan 0.000 0.444 250 A N 0.928 123.737 122.820 -0.019 0.000 1.933 250 A HA -0.031 4.290 4.320 0.002 0.000 0.218 250 A C 2.575 180.158 177.584 -0.001 0.000 1.175 250 A CA 1.242 53.273 52.037 -0.009 0.000 0.628 250 A CB -0.937 18.052 19.000 -0.018 0.000 0.814 250 A HN 0.361 nan 8.150 nan 0.000 0.444 251 V N -0.454 119.450 119.914 -0.016 0.000 2.358 251 V HA -0.207 3.914 4.120 0.002 0.000 0.246 251 V C 2.567 178.661 176.094 -0.001 0.000 1.047 251 V CA 1.867 64.160 62.300 -0.012 0.000 1.035 251 V CB -0.693 31.113 31.823 -0.029 0.000 0.658 251 V HN 0.369 nan 8.190 nan 0.000 0.452 252 V N -0.260 119.652 119.914 -0.003 0.000 2.295 252 V HA -0.219 3.903 4.120 0.002 0.000 0.246 252 V C 2.623 178.739 176.094 0.036 0.000 1.049 252 V CA 1.878 64.181 62.300 0.005 0.000 1.024 252 V CB -0.616 31.209 31.823 0.004 0.000 0.648 252 V HN 0.546 nan 8.190 nan 0.000 0.447 253 E N 0.328 120.566 120.200 0.062 0.000 2.085 253 E HA -0.219 4.132 4.350 0.002 0.000 0.194 253 E C 2.358 179.061 176.600 0.170 0.000 0.994 253 E CA 1.624 58.111 56.400 0.145 0.000 0.801 253 E CB -0.478 29.284 29.700 0.104 0.000 0.743 253 E HN 0.583 nan 8.360 nan 0.000 0.453 254 A N 0.703 123.582 122.820 0.098 0.000 1.930 254 A HA -0.128 4.193 4.320 0.002 0.000 0.217 254 A C 2.426 180.086 177.584 0.126 0.000 1.175 254 A CA 1.902 54.001 52.037 0.103 0.000 0.627 254 A CB -0.711 18.325 19.000 0.059 0.000 0.815 254 A HN 0.218 nan 8.150 nan 0.000 0.443 255 T N -0.303 114.295 114.554 0.075 0.000 2.821 255 T HA -0.094 4.257 4.350 0.002 0.000 0.267 255 T C 2.005 176.778 174.700 0.121 0.000 1.046 255 T CA 1.870 64.003 62.100 0.056 0.000 1.139 255 T CB -0.430 68.418 68.868 -0.032 0.000 0.871 255 T HN 0.551 nan 8.240 nan 0.000 0.454 256 T N 1.051 115.627 114.554 0.038 0.000 2.701 256 T HA -0.077 4.274 4.350 0.002 0.000 0.263 256 T C 1.021 175.589 174.700 -0.220 0.000 1.040 256 T CA 0.902 62.939 62.100 -0.106 0.000 1.147 256 T CB -0.233 68.484 68.868 -0.253 0.000 0.865 256 T HN 0.481 nan 8.240 nan 0.000 0.426 257 H N 1.256 120.332 119.070 0.010 0.000 2.579 257 H HA 0.190 4.747 4.556 0.002 0.000 0.289 257 H C 0.860 176.119 175.328 -0.114 0.000 1.270 257 H CA -0.407 55.584 56.048 -0.096 0.000 1.060 257 H CB -0.640 29.081 29.762 -0.068 0.000 1.554 257 H HN 0.517 nan 8.280 nan 0.000 0.515 258 F N -0.518 119.442 119.950 0.016 0.000 2.546 258 F HA 0.027 4.555 4.527 0.002 0.000 0.298 258 F C 0.659 176.463 175.800 0.006 0.000 1.120 258 F CA 0.284 58.285 58.000 0.002 0.000 1.456 258 F CB 0.185 39.164 39.000 -0.035 0.000 1.088 258 F HN -0.044 nan 8.300 nan 0.000 0.572 259 D N 0.522 120.683 120.400 -0.398 0.000 2.670 259 D HA 0.103 4.744 4.640 0.002 0.000 0.255 259 D C -0.869 175.347 176.300 -0.141 0.000 1.286 259 D CA -0.126 53.737 54.000 -0.228 0.000 0.830 259 D CB -0.472 40.093 40.800 -0.391 0.000 1.065 259 D HN 0.156 nan 8.370 nan 0.000 0.486 260 N N 0.578 119.232 118.700 -0.077 0.000 2.682 260 N HA 0.256 4.997 4.740 0.002 0.000 0.252 260 N C -2.138 173.356 175.510 -0.026 0.000 1.081 260 N CA -1.917 51.105 53.050 -0.046 0.000 0.844 260 N CB 1.936 40.405 38.487 -0.030 0.000 1.167 260 N HN -0.157 nan 8.380 nan 0.000 0.523 261 P HA -0.135 nan 4.420 nan 0.000 0.215 261 P C 1.270 178.558 177.300 -0.021 0.000 1.153 261 P CA 1.379 64.471 63.100 -0.013 0.000 0.853 261 P CB 0.281 31.974 31.700 -0.011 0.000 0.788 262 S N -0.723 114.958 115.700 -0.031 0.000 2.383 262 S HA -0.139 4.333 4.470 0.002 0.000 0.227 262 S C 2.026 176.594 174.600 -0.052 0.000 1.026 262 S CA 1.188 59.365 58.200 -0.038 0.000 0.981 262 S CB -0.842 62.334 63.200 -0.040 0.000 0.818 262 S HN -0.043 nan 8.310 nan 0.000 0.472 263 K N 1.776 122.132 120.400 -0.072 0.000 2.057 263 K HA 0.122 4.443 4.320 0.002 0.000 0.207 263 K C 1.991 178.559 176.600 -0.054 0.000 1.049 263 K CA 1.379 57.605 56.287 -0.102 0.000 0.931 263 K CB -0.880 31.511 32.500 -0.182 0.000 0.714 263 K HN 0.482 nan 8.250 nan 0.000 0.440 264 L N 0.235 121.445 121.223 -0.022 0.000 2.046 264 L HA -0.167 4.175 4.340 0.002 0.000 0.208 264 L C 2.302 179.167 176.870 -0.009 0.000 1.077 264 L CA 0.806 55.646 54.840 0.000 0.000 0.747 264 L CB -0.621 41.448 42.059 0.017 0.000 0.896 264 L HN 0.231 nan 8.230 nan 0.000 0.432 265 L N 0.199 121.413 121.223 -0.016 0.000 2.012 265 L HA -0.243 4.098 4.340 0.002 0.000 0.210 265 L C 2.500 179.358 176.870 -0.020 0.000 1.073 265 L CA 1.932 56.763 54.840 -0.016 0.000 0.748 265 L CB -0.711 41.338 42.059 -0.018 0.000 0.891 265 L HN 0.311 nan 8.230 nan 0.000 0.431 266 E N -0.530 119.652 120.200 -0.030 0.000 2.051 266 E HA -0.207 4.144 4.350 0.002 0.000 0.192 266 E C 2.055 178.638 176.600 -0.028 0.000 0.991 266 E CA 2.185 58.565 56.400 -0.033 0.000 0.799 266 E CB -0.183 29.488 29.700 -0.048 0.000 0.748 266 E HN 0.527 nan 8.360 nan 0.000 0.449 267 V N -1.405 118.493 119.914 -0.026 0.000 2.970 267 V HA -0.016 4.106 4.120 0.002 0.000 0.260 267 V C 1.848 177.933 176.094 -0.014 0.000 1.100 267 V CA 1.584 63.873 62.300 -0.018 0.000 1.122 267 V CB 0.148 31.965 31.823 -0.010 0.000 0.721 267 V HN 0.071 nan 8.190 nan 0.000 0.483 268 S N 0.331 116.024 115.700 -0.012 0.000 2.501 268 S HA 0.162 4.633 4.470 0.002 0.000 0.220 268 S C 1.097 175.690 174.600 -0.012 0.000 0.997 268 S CA 0.445 58.639 58.200 -0.010 0.000 0.919 268 S CB -0.155 63.041 63.200 -0.007 0.000 0.778 268 S HN 0.649 nan 8.310 nan 0.000 0.523 269 S N 2.595 118.287 115.700 -0.014 0.000 2.528 269 S HA 0.209 4.680 4.470 0.002 0.000 0.277 269 S C 0.092 174.684 174.600 -0.013 0.000 1.297 269 S CA -0.402 57.790 58.200 -0.013 0.000 1.052 269 S CB 0.457 63.648 63.200 -0.014 0.000 0.917 269 S HN 0.359 nan 8.310 nan 0.000 0.492 270 D N 1.049 121.442 120.400 -0.011 0.000 2.705 270 D HA -0.149 4.492 4.640 0.002 0.000 0.240 270 D C 0.264 176.556 176.300 -0.013 0.000 1.137 270 D CA 0.336 54.329 54.000 -0.011 0.000 0.677 270 D CB -1.210 39.584 40.800 -0.011 0.000 1.049 270 D HN 0.593 nan 8.370 nan 0.000 0.427 271 L N -0.404 120.811 121.223 -0.014 0.000 2.446 271 L HA 0.236 4.577 4.340 0.002 0.000 0.219 271 L C 1.830 178.690 176.870 -0.017 0.000 1.116 271 L CA 0.793 55.622 54.840 -0.018 0.000 0.844 271 L CB -0.406 41.641 42.059 -0.019 0.000 0.970 271 L HN 0.590 nan 8.230 nan 0.000 0.457 272 G N 0.630 109.422 108.800 -0.013 0.000 2.660 272 G HA2 -0.289 3.672 3.960 0.002 0.000 0.215 272 G HA3 -0.289 3.672 3.960 0.002 0.000 0.215 272 G C -0.436 174.458 174.900 -0.010 0.000 1.345 272 G CA -0.464 44.630 45.100 -0.011 0.000 0.877 272 G HN 0.186 nan 8.290 nan 0.000 0.549 273 E N -0.396 119.799 120.200 -0.008 0.000 2.257 273 E HA 0.536 4.887 4.350 0.002 0.000 0.278 273 E C 0.577 177.172 176.600 -0.008 0.000 1.049 273 E CA -0.253 56.143 56.400 -0.006 0.000 0.876 273 E CB 0.568 30.267 29.700 -0.002 0.000 1.035 273 E HN 0.560 nan 8.360 nan 0.000 0.419 274 L N 3.454 124.672 121.223 -0.008 0.000 2.874 274 L HA 0.389 4.730 4.340 0.002 0.000 0.229 274 L C 0.639 177.507 176.870 -0.003 0.000 1.200 274 L CA -0.591 54.243 54.840 -0.010 0.000 0.976 274 L CB -0.200 41.852 42.059 -0.012 0.000 1.887 274 L HN 0.632 nan 8.230 nan 0.000 0.543 275 M N 0.000 119.599 119.600 -0.001 0.000 2.572 275 M HA 0.000 4.481 4.480 0.002 0.000 0.227 275 M CA 0.000 55.303 55.300 0.006 0.000 0.988 275 M CB 0.000 32.603 32.600 0.005 0.000 1.302 275 M HN 0.000 nan 8.290 nan 0.000 0.411