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 1u1c_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSDVFHLGLT KNDLQGATLA IVPGDPDRVE KIAALMDKPV KLASHREFTT DATA SEQUENCE WRAELDGKPV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPLEFPAVA DFECTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRHFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.012 0.000 0.988 3 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 S N 0.685 116.369 115.700 -0.026 0.000 2.540 4 S HA 0.417 4.887 4.470 0.000 0.000 0.275 4 S C -0.638 173.925 174.600 -0.062 0.000 1.123 4 S CA -0.478 57.699 58.200 -0.039 0.000 0.907 4 S CB 1.571 64.741 63.200 -0.051 0.000 1.081 4 S HN 0.107 nan 8.310 nan 0.000 0.476 5 D N 1.438 121.794 120.400 -0.074 0.000 2.333 5 D HA 0.121 4.761 4.640 0.000 0.000 0.208 5 D C 0.905 177.097 176.300 -0.180 0.000 0.984 5 D CA 0.941 54.877 54.000 -0.107 0.000 0.873 5 D CB 0.384 41.135 40.800 -0.082 0.000 0.935 5 D HN 0.456 nan 8.370 nan 0.000 0.521 6 V N -2.979 116.837 119.914 -0.163 0.000 3.019 6 V HA 0.422 4.542 4.120 0.000 0.000 0.317 6 V C 0.969 176.967 176.094 -0.160 0.000 1.094 6 V CA -0.912 61.257 62.300 -0.219 0.000 1.000 6 V CB 1.276 33.031 31.823 -0.113 0.000 1.060 6 V HN -0.129 nan 8.190 nan 0.000 0.443 7 F N -0.353 119.537 119.950 -0.099 0.000 2.259 7 F HA 0.009 4.536 4.527 0.000 0.000 0.298 7 F C 2.096 177.634 175.800 -0.437 0.000 1.088 7 F CA 1.959 59.801 58.000 -0.263 0.000 1.358 7 F CB 0.129 38.949 39.000 -0.300 0.000 1.040 7 F HN 0.718 nan 8.300 nan 0.000 0.505 8 H N -1.734 117.373 119.070 0.062 0.000 2.521 8 H HA 0.187 4.743 4.556 0.000 0.000 0.267 8 H C 1.869 177.167 175.328 -0.049 0.000 0.963 8 H CA 0.274 56.314 56.048 -0.014 0.000 1.175 8 H CB -0.051 29.644 29.762 -0.111 0.000 1.450 8 H HN -0.000 nan 8.280 nan 0.000 0.472 9 L N 0.028 121.253 121.223 0.003 0.000 2.291 9 L HA 0.110 4.450 4.340 0.000 0.000 0.214 9 L C 1.068 178.020 176.870 0.138 0.000 1.120 9 L CA 0.811 55.674 54.840 0.039 0.000 0.799 9 L CB -0.298 41.744 42.059 -0.027 0.000 0.925 9 L HN 0.569 nan 8.230 nan 0.000 0.446 10 G N 1.187 110.007 108.800 0.034 0.000 2.272 10 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 10 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 10 G C -0.232 174.709 174.900 0.068 0.000 1.067 10 G CA 0.033 45.155 45.100 0.036 0.000 0.902 10 G HN 0.247 nan 8.290 nan 0.000 0.500 11 L N -0.003 121.234 121.223 0.023 0.000 2.370 11 L HA 0.812 5.152 4.340 0.000 0.000 0.266 11 L C 0.743 177.604 176.870 -0.013 0.000 1.002 11 L CA -0.645 54.202 54.840 0.013 0.000 0.818 11 L CB 2.403 44.472 42.059 0.017 0.000 1.325 11 L HN 0.338 nan 8.230 nan 0.000 0.418 12 T N -3.161 111.384 114.554 -0.015 0.000 2.952 12 T HA 0.327 4.678 4.350 0.000 0.000 0.286 12 T C 0.697 175.384 174.700 -0.022 0.000 1.024 12 T CA -0.869 61.217 62.100 -0.024 0.000 1.029 12 T CB 2.086 70.941 68.868 -0.022 0.000 1.094 12 T HN 0.540 nan 8.240 nan 0.000 0.515 13 K N 0.304 120.688 120.400 -0.026 0.000 2.152 13 K HA -0.161 4.159 4.320 0.000 0.000 0.206 13 K C 2.123 178.711 176.600 -0.021 0.000 1.048 13 K CA 1.176 57.449 56.287 -0.023 0.000 0.933 13 K CB -0.200 32.285 32.500 -0.024 0.000 0.721 13 K HN 0.663 nan 8.250 nan 0.000 0.447 14 N N 0.837 119.525 118.700 -0.020 0.000 2.244 14 N HA -0.152 4.588 4.740 0.000 0.000 0.183 14 N C 0.950 176.448 175.510 -0.020 0.000 1.016 14 N CA 0.973 54.012 53.050 -0.019 0.000 0.866 14 N CB 0.097 38.573 38.487 -0.019 0.000 0.980 14 N HN 0.143 nan 8.380 nan 0.000 0.430 15 D N 0.798 121.186 120.400 -0.020 0.000 2.182 15 D HA -0.123 4.517 4.640 0.000 0.000 0.201 15 D C 1.813 178.101 176.300 -0.020 0.000 0.986 15 D CA 0.584 54.571 54.000 -0.022 0.000 0.847 15 D CB -0.022 40.766 40.800 -0.020 0.000 0.942 15 D HN 0.261 nan 8.370 nan 0.000 0.467 16 L N 0.173 121.386 121.223 -0.017 0.000 2.240 16 L HA 0.012 4.352 4.340 0.000 0.000 0.211 16 L C 0.998 177.858 176.870 -0.017 0.000 1.106 16 L CA 0.762 55.593 54.840 -0.016 0.000 0.793 16 L CB -0.230 41.817 42.059 -0.020 0.000 0.927 16 L HN 0.022 nan 8.230 nan 0.000 0.446 17 Q N -0.574 119.215 119.800 -0.018 0.000 2.494 17 Q HA -0.263 4.077 4.340 0.000 0.000 0.272 17 Q C 0.960 176.950 176.000 -0.017 0.000 1.145 17 Q CA 0.404 56.197 55.803 -0.016 0.000 0.943 17 Q CB -1.865 26.864 28.738 -0.014 0.000 1.338 17 Q HN 0.654 nan 8.270 nan 0.000 0.492 18 G N -1.965 106.824 108.800 -0.020 0.000 2.132 18 G HA2 -0.212 3.748 3.960 0.000 0.000 0.234 18 G HA3 -0.212 3.748 3.960 0.000 0.000 0.234 18 G C 0.168 175.051 174.900 -0.027 0.000 0.989 18 G CA 0.242 45.330 45.100 -0.021 0.000 0.676 18 G HN 1.021 nan 8.290 nan 0.000 0.522 19 A N 0.134 122.935 122.820 -0.032 0.000 2.477 19 A HA 0.689 5.009 4.320 0.000 0.000 0.246 19 A C 1.448 178.993 177.584 -0.065 0.000 1.078 19 A CA 1.471 53.482 52.037 -0.044 0.000 0.770 19 A CB 0.371 19.346 19.000 -0.041 0.000 1.011 19 A HN 1.536 nan 8.150 nan 0.000 0.494 20 T N 0.224 114.731 114.554 -0.079 0.000 3.003 20 T HA 0.357 4.707 4.350 0.000 0.000 0.261 20 T C 0.163 174.761 174.700 -0.171 0.000 1.003 20 T CA 0.051 62.087 62.100 -0.106 0.000 0.917 20 T CB -0.324 68.502 68.868 -0.071 0.000 1.084 20 T HN 0.416 nan 8.240 nan 0.000 0.522 21 L N 1.803 122.933 121.223 -0.156 0.000 2.346 21 L HA 0.835 5.175 4.340 0.000 0.000 0.276 21 L C -1.204 175.553 176.870 -0.189 0.000 1.006 21 L CA -0.909 53.819 54.840 -0.186 0.000 0.817 21 L CB 1.794 43.789 42.059 -0.107 0.000 1.272 21 L HN 0.252 nan 8.230 nan 0.000 0.421 22 A N 5.782 128.445 122.820 -0.261 0.000 2.359 22 A HA 0.668 4.988 4.320 0.000 0.000 0.303 22 A C -0.945 176.609 177.584 -0.050 0.000 1.066 22 A CA -0.497 51.449 52.037 -0.153 0.000 0.730 22 A CB 0.938 19.823 19.000 -0.192 0.000 1.211 22 A HN 0.650 nan 8.150 nan 0.000 0.439 23 I N 2.650 123.222 120.570 0.004 0.000 2.371 23 I HA 0.332 4.502 4.170 0.000 0.000 0.290 23 I C -0.076 176.086 176.117 0.074 0.000 1.028 23 I CA -0.427 60.895 61.300 0.037 0.000 1.345 23 I CB 1.625 39.638 38.000 0.021 0.000 1.407 23 I HN 0.455 nan 8.210 nan 0.000 0.501 24 V N 5.884 125.858 119.914 0.100 0.000 2.289 24 V HA 0.499 4.619 4.120 0.000 0.000 0.272 24 V C -2.492 173.652 176.094 0.083 0.000 1.026 24 V CA -1.980 60.392 62.300 0.120 0.000 0.807 24 V CB 0.383 32.314 31.823 0.181 0.000 1.044 24 V HN 0.462 nan 8.190 nan 0.000 0.443 25 P HA 0.293 nan 4.420 nan 0.000 0.276 25 P C 0.967 178.293 177.300 0.045 0.000 1.252 25 P CA 0.252 63.377 63.100 0.041 0.000 0.802 25 P CB 1.821 33.534 31.700 0.022 0.000 1.035 26 G N 0.191 109.007 108.800 0.027 0.000 2.426 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 26 G C 0.248 175.147 174.900 -0.002 0.000 1.156 26 G CA 0.415 45.525 45.100 0.016 0.000 0.802 26 G HN 0.508 nan 8.290 nan 0.000 0.534 27 D N 0.561 120.957 120.400 -0.007 0.000 2.316 27 D HA 0.258 4.898 4.640 0.000 0.000 0.245 27 D C -1.036 175.256 176.300 -0.012 0.000 1.171 27 D CA -2.546 51.442 54.000 -0.020 0.000 0.856 27 D CB 1.958 42.743 40.800 -0.024 0.000 1.090 27 D HN -0.018 nan 8.370 nan 0.000 0.476 28 P HA -0.145 nan 4.420 nan 0.000 0.217 28 P C 0.482 177.780 177.300 -0.002 0.000 1.148 28 P CA 0.941 64.045 63.100 0.007 0.000 0.828 28 P CB 0.417 32.114 31.700 -0.004 0.000 0.783 29 D N -0.805 119.582 120.400 -0.021 0.000 2.312 29 D HA -0.075 4.565 4.640 0.000 0.000 0.211 29 D C 1.977 178.239 176.300 -0.063 0.000 0.964 29 D CA 0.589 54.568 54.000 -0.035 0.000 0.877 29 D CB -0.171 40.609 40.800 -0.033 0.000 0.924 29 D HN 0.242 nan 8.370 nan 0.000 0.515 30 R N 0.392 120.858 120.500 -0.057 0.000 2.276 30 R HA 0.031 4.371 4.340 0.000 0.000 0.196 30 R C 2.057 178.292 176.300 -0.109 0.000 0.961 30 R CA -0.018 56.039 56.100 -0.072 0.000 1.024 30 R CB 0.325 30.600 30.300 -0.042 0.000 0.940 30 R HN -0.019 nan 8.270 nan 0.000 0.480 31 V N 0.837 120.686 119.914 -0.110 0.000 2.261 31 V HA -0.268 3.852 4.120 0.000 0.000 0.246 31 V C 2.200 178.062 176.094 -0.387 0.000 1.047 31 V CA 2.056 64.273 62.300 -0.138 0.000 1.015 31 V CB -0.399 31.419 31.823 -0.009 0.000 0.642 31 V HN 0.404 nan 8.190 nan 0.000 0.446 32 E N 0.053 119.875 120.200 -0.631 0.000 2.110 32 E HA -0.240 4.110 4.350 0.000 0.000 0.193 32 E C 2.271 178.513 176.600 -0.598 0.000 0.988 32 E CA 1.201 56.957 56.400 -1.073 0.000 0.804 32 E CB -0.016 29.113 29.700 -0.951 0.000 0.745 32 E HN 0.569 nan 8.360 nan 0.000 0.458 33 K N 0.128 120.322 120.400 -0.343 0.000 2.057 33 K HA -0.136 4.184 4.320 0.000 0.000 0.207 33 K C 2.182 178.678 176.600 -0.172 0.000 1.049 33 K CA 1.354 57.514 56.287 -0.212 0.000 0.931 33 K CB -0.100 32.317 32.500 -0.138 0.000 0.714 33 K HN 0.234 nan 8.250 nan 0.000 0.440 34 I N 0.854 121.327 120.570 -0.161 0.000 2.202 34 I HA -0.223 3.947 4.170 0.000 0.000 0.242 34 I C 2.457 178.513 176.117 -0.102 0.000 1.091 34 I CA 0.983 62.221 61.300 -0.104 0.000 1.368 34 I CB -0.304 37.655 38.000 -0.068 0.000 1.058 34 I HN 0.109 nan 8.210 nan 0.000 0.410 35 A N 0.637 123.365 122.820 -0.152 0.000 2.015 35 A HA -0.072 4.248 4.320 0.000 0.000 0.219 35 A C 2.440 179.980 177.584 -0.073 0.000 1.163 35 A CA 1.572 53.561 52.037 -0.080 0.000 0.646 35 A CB -0.668 18.305 19.000 -0.045 0.000 0.806 35 A HN 0.425 nan 8.150 nan 0.000 0.448 36 A N -0.625 122.102 122.820 -0.155 0.000 2.119 36 A HA 0.148 4.468 4.320 0.000 0.000 0.217 36 A C 1.911 179.463 177.584 -0.053 0.000 1.153 36 A CA 0.883 52.860 52.037 -0.100 0.000 0.692 36 A CB -0.393 18.522 19.000 -0.141 0.000 0.799 36 A HN 0.462 nan 8.150 nan 0.000 0.458 37 L N -1.218 119.973 121.223 -0.055 0.000 2.478 37 L HA 0.087 4.427 4.340 0.000 0.000 0.223 37 L C 0.939 177.797 176.870 -0.021 0.000 1.140 37 L CA 0.316 55.133 54.840 -0.038 0.000 0.842 37 L CB -0.253 41.780 42.059 -0.044 0.000 0.953 37 L HN 0.453 nan 8.230 nan 0.000 0.452 38 M N -1.412 118.183 119.600 -0.009 0.000 2.753 38 M HA 0.266 4.746 4.480 0.000 0.000 0.299 38 M C -0.512 175.800 176.300 0.020 0.000 1.219 38 M CA -0.853 54.450 55.300 0.005 0.000 0.900 38 M CB 1.229 33.836 32.600 0.012 0.000 1.628 38 M HN -0.162 nan 8.290 nan 0.000 0.502 39 D N 1.216 121.629 120.400 0.021 0.000 2.339 39 D HA 0.118 4.758 4.640 0.000 0.000 0.245 39 D C -0.416 175.910 176.300 0.044 0.000 1.115 39 D CA 0.085 54.101 54.000 0.027 0.000 0.917 39 D CB 0.570 41.380 40.800 0.017 0.000 1.192 39 D HN 0.443 nan 8.370 nan 0.000 0.428 40 K N 0.094 120.523 120.400 0.048 0.000 3.730 40 K HA -0.138 4.182 4.320 0.000 0.000 0.276 40 K C -2.357 174.301 176.600 0.096 0.000 0.904 40 K CA 0.033 56.355 56.287 0.058 0.000 0.741 40 K CB -1.026 31.495 32.500 0.035 0.000 1.542 40 K HN 0.348 nan 8.250 nan 0.000 0.446 41 P HA 0.176 nan 4.420 nan 0.000 0.281 41 P C -0.459 177.026 177.300 0.309 0.000 1.252 41 P CA -0.176 63.108 63.100 0.308 0.000 0.778 41 P CB 1.346 33.249 31.700 0.338 0.000 0.895 42 V N 3.917 123.926 119.914 0.158 0.000 2.686 42 V HA 0.277 4.397 4.120 0.000 0.000 0.306 42 V C 0.301 175.895 176.094 -0.834 0.000 1.065 42 V CA -0.898 61.233 62.300 -0.282 0.000 0.894 42 V CB 2.406 34.136 31.823 -0.155 0.000 1.004 42 V HN 0.482 nan 8.190 nan 0.000 0.424 43 K N 3.404 122.891 120.400 -1.522 0.000 2.368 43 K HA 0.408 4.728 4.320 0.000 0.000 0.282 43 K C 0.093 176.294 176.600 -0.665 0.000 1.035 43 K CA -0.177 55.134 56.287 -1.626 0.000 0.973 43 K CB 0.857 32.575 32.500 -1.303 0.000 0.957 43 K HN 0.625 nan 8.250 nan 0.000 0.474 44 L N 2.280 123.238 121.223 -0.442 0.000 2.356 44 L HA 0.296 4.636 4.340 0.000 0.000 0.193 44 L C 0.506 177.308 176.870 -0.112 0.000 1.087 44 L CA 0.157 54.881 54.840 -0.194 0.000 0.817 44 L CB 0.315 42.319 42.059 -0.090 0.000 1.035 44 L HN 0.709 nan 8.230 nan 0.000 0.482 45 A N -1.115 121.667 122.820 -0.063 0.000 2.610 45 A HA 0.637 4.957 4.320 0.000 0.000 0.291 45 A C -1.191 176.400 177.584 0.011 0.000 1.086 45 A CA -0.281 51.755 52.037 -0.001 0.000 0.677 45 A CB 1.835 20.909 19.000 0.123 0.000 1.278 45 A HN -0.110 nan 8.150 nan 0.000 0.414 46 S N 0.141 115.776 115.700 -0.108 0.000 2.737 46 S HA 0.650 5.120 4.470 0.000 0.000 0.269 46 S C -1.726 172.690 174.600 -0.308 0.000 1.150 46 S CA -0.274 57.876 58.200 -0.084 0.000 1.077 46 S CB 0.199 63.370 63.200 -0.049 0.000 1.075 46 S HN 0.782 nan 8.310 nan 0.000 0.476 47 H N 2.728 121.900 119.070 0.171 0.000 2.877 47 H HA 0.621 5.177 4.556 0.000 0.000 0.347 47 H C 0.398 175.855 175.328 0.215 0.000 1.042 47 H CA -0.630 55.528 56.048 0.183 0.000 1.276 47 H CB 1.276 31.160 29.762 0.204 0.000 1.681 47 H HN 0.752 nan 8.280 nan 0.000 0.521 48 R N 0.637 121.268 120.500 0.218 0.000 3.923 48 R HA -0.233 4.107 4.340 0.000 0.000 0.400 48 R C 0.963 177.212 176.300 -0.086 0.000 0.241 48 R CA 1.745 57.883 56.100 0.065 0.000 1.284 48 R CB -0.705 29.649 30.300 0.090 0.000 1.006 48 R HN 0.836 nan 8.270 nan 0.000 0.559 49 E N 2.041 122.020 120.200 -0.367 0.000 2.476 49 E HA 0.017 4.367 4.350 0.000 0.000 0.191 49 E C -0.151 176.201 176.600 -0.415 0.000 1.064 49 E CA 0.605 56.754 56.400 -0.418 0.000 0.866 49 E CB 0.095 29.498 29.700 -0.495 0.000 0.952 49 E HN 0.336 nan 8.360 nan 0.000 0.492 50 F N 1.684 121.691 119.950 0.094 0.000 2.334 50 F HA 0.320 4.847 4.527 0.000 0.000 0.367 50 F C 0.172 176.040 175.800 0.114 0.000 1.115 50 F CA -0.664 57.401 58.000 0.108 0.000 1.116 50 F CB 1.566 40.647 39.000 0.135 0.000 1.230 50 F HN -0.315 nan 8.300 nan 0.000 0.484 51 T N 1.988 116.692 114.554 0.250 0.000 2.779 51 T HA 0.440 4.790 4.350 0.000 0.000 0.280 51 T C -0.185 174.673 174.700 0.263 0.000 0.987 51 T CA -0.613 61.621 62.100 0.224 0.000 0.966 51 T CB 1.344 70.325 68.868 0.189 0.000 0.933 51 T HN 0.401 nan 8.240 nan 0.000 0.442 52 T N 3.327 118.029 114.554 0.247 0.000 2.792 52 T HA 0.496 4.846 4.350 0.000 0.000 0.280 52 T C -1.132 173.711 174.700 0.239 0.000 0.990 52 T CA -0.597 61.640 62.100 0.228 0.000 0.960 52 T CB 0.748 69.703 68.868 0.145 0.000 0.939 52 T HN 0.461 nan 8.240 nan 0.000 0.439 53 W N 1.898 123.219 121.300 0.034 0.000 2.761 53 W HA 0.626 5.286 4.660 0.000 0.000 0.340 53 W C 0.173 176.700 176.519 0.013 0.000 1.072 53 W CA -1.027 56.330 57.345 0.020 0.000 1.215 53 W CB 1.377 30.847 29.460 0.015 0.000 1.420 53 W HN 0.365 nan 8.180 nan 0.000 0.519 54 R N 1.920 122.519 120.500 0.165 0.000 2.460 54 R HA 0.862 5.202 4.340 0.000 0.000 0.303 54 R C -0.641 175.746 176.300 0.144 0.000 0.968 54 R CA -0.343 55.822 56.100 0.107 0.000 0.889 54 R CB 1.304 31.619 30.300 0.024 0.000 1.123 54 R HN 0.623 nan 8.270 nan 0.000 0.455 55 A N 2.723 125.607 122.820 0.106 0.000 2.552 55 A HA 0.490 4.810 4.320 0.000 0.000 0.288 55 A C -1.502 176.110 177.584 0.048 0.000 1.193 55 A CA -0.691 51.402 52.037 0.093 0.000 0.713 55 A CB 1.814 20.874 19.000 0.099 0.000 1.305 55 A HN 0.723 nan 8.150 nan 0.000 0.424 56 E N -0.520 119.702 120.200 0.038 0.000 2.222 56 E HA 0.586 4.936 4.350 0.000 0.000 0.267 56 E C -2.149 174.458 176.600 0.012 0.000 0.884 56 E CA -0.573 55.839 56.400 0.019 0.000 0.764 56 E CB 1.888 31.598 29.700 0.017 0.000 1.169 56 E HN 0.440 nan 8.360 nan 0.000 0.413 57 L N 4.323 125.548 121.223 0.003 0.000 2.441 57 L HA 0.323 4.663 4.340 0.000 0.000 0.270 57 L C -1.134 175.733 176.870 -0.005 0.000 0.973 57 L CA -0.071 54.768 54.840 -0.002 0.000 0.842 57 L CB 1.445 43.500 42.059 -0.006 0.000 1.239 57 L HN 0.618 nan 8.230 nan 0.000 0.406 58 D N 4.241 124.638 120.400 -0.005 0.000 2.811 58 D HA -0.199 4.441 4.640 0.000 0.000 0.231 58 D C 1.078 177.375 176.300 -0.005 0.000 1.157 58 D CA 1.632 55.628 54.000 -0.006 0.000 0.716 58 D CB -1.049 39.746 40.800 -0.008 0.000 1.077 58 D HN 1.217 nan 8.370 nan 0.000 0.428 59 G N -0.650 108.148 108.800 -0.003 0.000 2.136 59 G HA2 -0.351 3.609 3.960 0.000 0.000 0.242 59 G HA3 -0.351 3.609 3.960 0.000 0.000 0.242 59 G C 0.168 175.066 174.900 -0.004 0.000 0.989 59 G CA 0.649 45.748 45.100 -0.002 0.000 0.682 59 G HN 0.478 nan 8.290 nan 0.000 0.522 60 K N 1.019 121.416 120.400 -0.005 0.000 2.345 60 K HA 0.497 4.817 4.320 0.000 0.000 0.255 60 K C -2.560 174.036 176.600 -0.007 0.000 0.934 60 K CA -2.219 54.064 56.287 -0.008 0.000 0.801 60 K CB 2.808 35.300 32.500 -0.012 0.000 1.137 60 K HN -0.026 nan 8.250 nan 0.000 0.424 61 P HA 0.029 nan 4.420 nan 0.000 0.267 61 P C -0.739 176.554 177.300 -0.011 0.000 1.205 61 P CA -0.171 62.926 63.100 -0.005 0.000 0.765 61 P CB 0.796 32.491 31.700 -0.009 0.000 0.828 62 V N 5.165 125.079 119.914 -0.000 0.000 2.789 62 V HA 0.360 4.480 4.120 0.000 0.000 0.311 62 V C 0.235 176.338 176.094 0.014 0.000 1.073 62 V CA -0.815 61.482 62.300 -0.006 0.000 0.921 62 V CB 2.456 34.277 31.823 -0.003 0.000 1.009 62 V HN 0.401 nan 8.190 nan 0.000 0.426 63 I N 4.134 124.704 120.570 -0.001 0.000 2.392 63 I HA 0.491 4.661 4.170 0.000 0.000 0.295 63 I C -0.281 175.866 176.117 0.050 0.000 0.985 63 I CA -0.440 60.877 61.300 0.028 0.000 1.221 63 I CB 1.911 39.912 38.000 0.000 0.000 1.366 63 I HN 0.267 nan 8.210 nan 0.000 0.467 64 V N 5.586 125.563 119.914 0.104 0.000 2.409 64 V HA 0.444 4.564 4.120 0.000 0.000 0.291 64 V C -0.373 175.811 176.094 0.149 0.000 1.020 64 V CA -0.499 61.867 62.300 0.109 0.000 0.848 64 V CB 2.024 33.906 31.823 0.098 0.000 0.990 64 V HN 0.896 nan 8.190 nan 0.000 0.430 65 C N 4.900 124.283 119.300 0.138 0.000 2.642 65 C HA 0.686 5.146 4.460 0.000 0.000 0.344 65 C C 0.433 175.530 174.990 0.177 0.000 1.110 65 C CA -0.398 58.725 59.018 0.174 0.000 1.298 65 C CB 1.146 28.989 27.740 0.173 0.000 1.827 65 C HN 1.046 nan 8.230 nan 0.000 0.467 66 S N 3.350 119.164 115.700 0.191 0.000 2.580 66 S HA 0.374 4.844 4.470 0.000 0.000 0.274 66 S C 0.947 175.688 174.600 0.234 0.000 1.329 66 S CA 0.378 58.672 58.200 0.157 0.000 1.036 66 S CB 1.355 64.612 63.200 0.096 0.000 0.919 66 S HN 1.034 nan 8.310 nan 0.000 0.515 67 T N -0.873 113.776 114.554 0.158 0.000 3.037 67 T HA 0.512 4.862 4.350 0.000 0.000 0.252 67 T C 1.199 175.935 174.700 0.061 0.000 1.073 67 T CA 0.275 62.490 62.100 0.191 0.000 1.091 67 T CB -0.944 67.996 68.868 0.119 0.000 0.935 67 T HN 1.927 nan 8.240 nan 0.000 0.488 68 G N 1.375 110.153 108.800 -0.037 0.000 2.796 68 G HA2 -0.110 3.850 3.960 0.000 0.000 0.571 68 G HA3 -0.110 3.850 3.960 0.000 0.000 0.571 68 G C -0.617 174.257 174.900 -0.043 0.000 1.370 68 G CA -0.557 44.482 45.100 -0.101 0.000 0.856 68 G HN 0.630 nan 8.290 nan 0.000 0.538 69 I N 2.229 122.768 120.570 -0.051 0.000 2.416 69 I HA 0.505 4.675 4.170 0.000 0.000 0.288 69 I C 1.147 177.256 176.117 -0.014 0.000 1.051 69 I CA 1.398 62.683 61.300 -0.025 0.000 1.375 69 I CB 0.570 38.550 38.000 -0.033 0.000 1.407 69 I HN 1.983 nan 8.210 nan 0.000 0.516 70 G N 3.956 112.757 108.800 0.002 0.000 2.619 70 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 70 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 70 G C 0.515 175.419 174.900 0.007 0.000 1.256 70 G CA -0.477 44.626 45.100 0.005 0.000 0.826 70 G HN 0.896 nan 8.290 nan 0.000 0.619 71 G N 0.300 109.102 108.800 0.004 0.000 2.446 71 G HA2 0.073 4.033 3.960 0.000 0.000 0.217 71 G HA3 0.073 4.033 3.960 0.000 0.000 0.217 71 G C 0.154 175.060 174.900 0.010 0.000 1.168 71 G CA 2.139 47.240 45.100 0.003 0.000 0.771 71 G HN 0.694 nan 8.290 nan 0.000 0.551 72 P HA -0.139 nan 4.420 nan 0.000 0.214 72 P C 2.444 179.773 177.300 0.048 0.000 1.163 72 P CA 2.489 65.592 63.100 0.005 0.000 0.889 72 P CB -0.259 31.437 31.700 -0.007 0.000 0.790 73 S N -2.277 113.465 115.700 0.071 0.000 2.428 73 S HA -0.088 4.382 4.470 0.000 0.000 0.230 73 S C 1.915 176.663 174.600 0.246 0.000 1.014 73 S CA 1.570 59.884 58.200 0.190 0.000 0.957 73 S CB -1.873 61.373 63.200 0.077 0.000 0.784 73 S HN 0.089 nan 8.310 nan 0.000 0.499 74 T N 3.150 117.775 114.554 0.118 0.000 2.708 74 T HA -0.120 4.230 4.350 0.000 0.000 0.266 74 T C 2.339 177.044 174.700 0.009 0.000 1.037 74 T CA 1.885 64.027 62.100 0.070 0.000 1.146 74 T CB -0.733 68.141 68.868 0.011 0.000 0.865 74 T HN 0.787 nan 8.240 nan 0.000 0.435 75 S N 1.198 116.907 115.700 0.015 0.000 2.399 75 S HA -0.042 4.428 4.470 0.000 0.000 0.231 75 S C 2.074 176.690 174.600 0.027 0.000 1.022 75 S CA 0.814 59.027 58.200 0.022 0.000 0.983 75 S CB -0.750 62.563 63.200 0.187 0.000 0.803 75 S HN 0.507 nan 8.310 nan 0.000 0.480 76 I N 2.041 122.615 120.570 0.006 0.000 2.202 76 I HA -0.080 4.090 4.170 0.000 0.000 0.242 76 I C 3.120 179.135 176.117 -0.169 0.000 1.091 76 I CA 1.110 62.351 61.300 -0.098 0.000 1.368 76 I CB -0.683 37.172 38.000 -0.241 0.000 1.058 76 I HN 0.435 nan 8.210 nan 0.000 0.410 77 A N 0.392 123.115 122.820 -0.161 0.000 1.902 77 A HA -0.145 4.175 4.320 0.000 0.000 0.217 77 A C 2.409 179.978 177.584 -0.024 0.000 1.181 77 A CA 1.730 53.680 52.037 -0.146 0.000 0.623 77 A CB -0.948 18.101 19.000 0.080 0.000 0.818 77 A HN 0.241 nan 8.150 nan 0.000 0.443 78 V N 0.198 120.067 119.914 -0.075 0.000 2.358 78 V HA -0.232 3.888 4.120 0.000 0.000 0.246 78 V C 2.622 178.652 176.094 -0.105 0.000 1.047 78 V CA 2.410 64.575 62.300 -0.226 0.000 1.035 78 V CB -0.733 30.743 31.823 -0.579 0.000 0.658 78 V HN 0.771 nan 8.190 nan 0.000 0.452 79 E N 1.010 121.165 120.200 -0.074 0.000 2.051 79 E HA -0.242 4.108 4.350 0.000 0.000 0.192 79 E C 2.059 178.679 176.600 0.033 0.000 0.991 79 E CA 1.932 58.334 56.400 0.003 0.000 0.799 79 E CB -0.304 29.433 29.700 0.062 0.000 0.748 79 E HN 0.675 nan 8.360 nan 0.000 0.449 80 E N -0.238 119.969 120.200 0.011 0.000 2.208 80 E HA -0.058 4.292 4.350 0.000 0.000 0.193 80 E C 2.170 178.787 176.600 0.027 0.000 0.988 80 E CA 0.671 57.070 56.400 -0.001 0.000 0.828 80 E CB -0.038 29.639 29.700 -0.037 0.000 0.763 80 E HN 0.316 nan 8.360 nan 0.000 0.478 81 L N 0.478 121.754 121.223 0.089 0.000 2.109 81 L HA -0.103 4.237 4.340 0.000 0.000 0.207 81 L C 2.532 179.492 176.870 0.150 0.000 1.086 81 L CA 0.798 55.720 54.840 0.137 0.000 0.760 81 L CB -0.321 41.895 42.059 0.263 0.000 0.910 81 L HN 0.131 nan 8.230 nan 0.000 0.437 82 A N -0.602 122.356 122.820 0.229 0.000 1.933 82 A HA -0.240 4.080 4.320 0.000 0.000 0.218 82 A C 2.204 179.834 177.584 0.078 0.000 1.175 82 A CA 1.381 53.529 52.037 0.186 0.000 0.628 82 A CB -0.398 18.712 19.000 0.184 0.000 0.814 82 A HN 0.444 nan 8.150 nan 0.000 0.444 83 Q N -0.711 119.117 119.800 0.047 0.000 2.170 83 Q HA -0.046 4.294 4.340 0.000 0.000 0.203 83 Q C 1.591 177.588 176.000 -0.005 0.000 0.976 83 Q CA 1.230 57.037 55.803 0.007 0.000 0.858 83 Q CB -0.213 28.511 28.738 -0.024 0.000 0.907 83 Q HN 0.694 nan 8.270 nan 0.000 0.433 84 L N -1.628 119.595 121.223 0.000 0.000 2.591 84 L HA 0.169 4.509 4.340 0.000 0.000 0.228 84 L C 1.139 178.001 176.870 -0.013 0.000 1.133 84 L CA 0.507 55.340 54.840 -0.012 0.000 0.880 84 L CB 0.405 42.456 42.059 -0.012 0.000 1.033 84 L HN 0.378 nan 8.230 nan 0.000 0.450 85 G N -0.415 108.382 108.800 -0.006 0.000 2.205 85 G HA2 -0.162 3.798 3.960 0.000 0.000 0.180 85 G HA3 -0.162 3.798 3.960 0.000 0.000 0.180 85 G C 0.191 175.065 174.900 -0.043 0.000 1.004 85 G CA -0.747 44.343 45.100 -0.017 0.000 0.670 85 G HN 0.046 nan 8.290 nan 0.000 0.496 86 I N 1.332 121.862 120.570 -0.067 0.000 2.556 86 I HA 0.305 4.475 4.170 0.000 0.000 0.284 86 I C 1.320 177.327 176.117 -0.183 0.000 1.114 86 I CA 0.205 61.376 61.300 -0.214 0.000 1.418 86 I CB 0.979 38.741 38.000 -0.397 0.000 1.394 86 I HN 0.105 nan 8.210 nan 0.000 0.552 87 R N 2.997 123.371 120.500 -0.210 0.000 2.369 87 R HA 0.180 4.520 4.340 0.000 0.000 0.210 87 R C -0.099 176.163 176.300 -0.064 0.000 0.881 87 R CA 0.290 56.356 56.100 -0.057 0.000 1.031 87 R CB 0.513 30.801 30.300 -0.020 0.000 1.184 87 R HN 0.521 nan 8.270 nan 0.000 0.581 88 T N 1.468 115.867 114.554 -0.259 0.000 2.812 88 T HA 0.558 4.908 4.350 0.000 0.000 0.282 88 T C -0.976 173.511 174.700 -0.354 0.000 0.990 88 T CA -0.285 61.722 62.100 -0.155 0.000 0.960 88 T CB 1.137 69.951 68.868 -0.089 0.000 0.948 88 T HN -0.157 nan 8.240 nan 0.000 0.438 89 F N 2.802 122.749 119.950 -0.004 0.000 2.460 89 F HA 0.525 5.052 4.527 0.000 0.000 0.341 89 F C -0.190 175.608 175.800 -0.003 0.000 1.130 89 F CA -1.031 56.966 58.000 -0.004 0.000 0.962 89 F CB 1.237 40.230 39.000 -0.011 0.000 1.171 89 F HN 0.228 nan 8.300 nan 0.000 0.436 90 L N 4.528 125.829 121.223 0.130 0.000 2.295 90 L HA 0.496 4.836 4.340 0.000 0.000 0.281 90 L C 0.049 176.969 176.870 0.084 0.000 1.018 90 L CA -0.619 54.270 54.840 0.082 0.000 0.841 90 L CB 1.502 43.581 42.059 0.033 0.000 1.218 90 L HN 0.578 nan 8.230 nan 0.000 0.424 91 R N 4.134 124.680 120.500 0.077 0.000 2.308 91 R HA 0.441 4.781 4.340 0.000 0.000 0.305 91 R C -0.874 175.449 176.300 0.039 0.000 1.053 91 R CA -0.367 55.770 56.100 0.061 0.000 0.957 91 R CB 1.092 31.421 30.300 0.048 0.000 1.022 91 R HN 0.496 nan 8.270 nan 0.000 0.461 92 I N 4.503 125.094 120.570 0.035 0.000 2.418 92 I HA 0.522 4.692 4.170 0.000 0.000 0.287 92 I C -0.642 175.489 176.117 0.024 0.000 1.008 92 I CA -0.044 61.271 61.300 0.025 0.000 1.104 92 I CB 1.342 39.353 38.000 0.018 0.000 1.264 92 I HN 0.869 nan 8.210 nan 0.000 0.438 93 G N 4.785 113.598 108.800 0.022 0.000 2.949 93 G HA2 0.664 4.624 3.960 0.000 0.000 0.285 93 G HA3 0.664 4.624 3.960 0.000 0.000 0.285 93 G C -0.835 174.078 174.900 0.022 0.000 1.395 93 G CA -0.372 44.741 45.100 0.022 0.000 0.901 93 G HN 0.578 nan 8.290 nan 0.000 0.519 94 T N -2.879 111.691 114.554 0.026 0.000 2.944 94 T HA 0.750 5.100 4.350 0.000 0.000 0.284 94 T C -0.277 174.446 174.700 0.037 0.000 1.010 94 T CA -0.596 61.523 62.100 0.031 0.000 1.025 94 T CB 2.018 70.906 68.868 0.034 0.000 1.079 94 T HN 0.834 nan 8.240 nan 0.000 0.516 95 T N -0.742 113.832 114.554 0.034 0.000 2.840 95 T HA 0.629 4.979 4.350 0.000 0.000 0.317 95 T C -0.806 173.908 174.700 0.024 0.000 1.401 95 T CA -0.452 61.666 62.100 0.030 0.000 1.028 95 T CB 1.323 70.198 68.868 0.013 0.000 1.317 95 T HN 1.165 nan 8.240 nan 0.000 0.495 96 G N 1.563 110.378 108.800 0.024 0.000 2.437 96 G HA2 0.661 4.621 3.960 0.000 0.000 0.315 96 G HA3 0.661 4.621 3.960 0.000 0.000 0.315 96 G C -0.080 174.823 174.900 0.006 0.000 1.210 96 G CA -0.193 44.916 45.100 0.016 0.000 0.943 96 G HN 0.958 nan 8.290 nan 0.000 0.471 97 A N 2.061 124.862 122.820 -0.032 0.000 2.371 97 A HA 0.591 4.911 4.320 0.000 0.000 0.257 97 A C 0.990 178.531 177.584 -0.071 0.000 1.089 97 A CA -0.425 51.562 52.037 -0.084 0.000 0.794 97 A CB 0.296 19.222 19.000 -0.124 0.000 1.029 97 A HN 1.279 nan 8.150 nan 0.000 0.488 98 I N -2.295 118.208 120.570 -0.112 0.000 4.147 98 I HA 0.254 4.424 4.170 0.000 0.000 0.329 98 I C -0.126 175.937 176.117 -0.089 0.000 1.424 98 I CA -0.306 60.951 61.300 -0.071 0.000 1.127 98 I CB 0.215 38.171 38.000 -0.073 0.000 1.128 98 I HN 0.325 nan 8.210 nan 0.000 0.417 99 Q N 1.932 121.626 119.800 -0.176 0.000 2.282 99 Q HA 0.393 4.733 4.340 0.000 0.000 0.260 99 Q C -1.995 173.853 176.000 -0.253 0.000 0.964 99 Q CA -1.868 53.801 55.803 -0.223 0.000 0.880 99 Q CB 2.072 30.563 28.738 -0.413 0.000 1.286 99 Q HN -0.045 nan 8.270 nan 0.000 0.445 100 P HA -0.160 nan 4.420 nan 0.000 0.220 100 P C 0.694 177.963 177.300 -0.052 0.000 1.148 100 P CA 1.497 64.568 63.100 -0.047 0.000 0.803 100 P CB 0.098 31.817 31.700 0.031 0.000 0.782 101 H N -2.422 116.615 119.070 -0.055 0.000 2.547 101 H HA 0.193 4.749 4.556 0.000 0.000 0.272 101 H C 0.572 175.851 175.328 -0.082 0.000 0.989 101 H CA -0.147 55.875 56.048 -0.042 0.000 1.214 101 H CB -0.983 28.769 29.762 -0.018 0.000 1.389 101 H HN 0.063 nan 8.280 nan 0.000 0.577 102 I N 1.982 122.255 120.570 -0.496 0.000 2.342 102 I HA 0.143 4.313 4.170 0.000 0.000 0.291 102 I C -0.298 175.727 176.117 -0.154 0.000 1.010 102 I CA -0.225 60.832 61.300 -0.405 0.000 1.308 102 I CB 1.226 38.866 38.000 -0.600 0.000 1.400 102 I HN 0.319 nan 8.210 nan 0.000 0.488 103 N N 3.733 122.411 118.700 -0.037 0.000 2.477 103 N HA 0.444 5.184 4.740 0.000 0.000 0.284 103 N C -1.002 174.498 175.510 -0.017 0.000 1.182 103 N CA -0.869 52.171 53.050 -0.017 0.000 0.949 103 N CB 1.657 40.151 38.487 0.011 0.000 1.204 103 N HN 0.196 nan 8.380 nan 0.000 0.526 104 V N 1.196 121.100 119.914 -0.018 0.000 2.485 104 V HA 0.284 4.404 4.120 0.000 0.000 0.287 104 V C 1.302 177.381 176.094 -0.024 0.000 1.022 104 V CA 1.274 63.564 62.300 -0.017 0.000 1.067 104 V CB -0.044 31.771 31.823 -0.012 0.000 0.967 104 V HN 1.088 nan 8.190 nan 0.000 0.479 105 G N 3.916 112.699 108.800 -0.028 0.000 2.278 105 G HA2 -0.167 3.793 3.960 0.000 0.000 0.210 105 G HA3 -0.167 3.793 3.960 0.000 0.000 0.210 105 G C -0.065 174.801 174.900 -0.057 0.000 1.000 105 G CA -0.129 44.936 45.100 -0.059 0.000 0.635 105 G HN 0.649 nan 8.290 nan 0.000 0.495 106 D N 0.149 120.544 120.400 -0.009 0.000 2.368 106 D HA 0.453 5.093 4.640 0.000 0.000 0.240 106 D C 0.310 176.639 176.300 0.048 0.000 1.169 106 D CA 0.131 54.154 54.000 0.038 0.000 0.906 106 D CB 2.023 42.902 40.800 0.131 0.000 1.187 106 D HN 0.369 nan 8.370 nan 0.000 0.435 107 V N 2.222 122.174 119.914 0.063 0.000 2.513 107 V HA 0.445 4.565 4.120 0.000 0.000 0.299 107 V C -0.885 175.255 176.094 0.076 0.000 1.035 107 V CA -0.613 61.722 62.300 0.060 0.000 0.889 107 V CB 1.062 32.919 31.823 0.058 0.000 0.988 107 V HN 0.326 nan 8.190 nan 0.000 0.440 108 L N 6.883 128.142 121.223 0.060 0.000 2.333 108 L HA 0.627 4.967 4.340 0.000 0.000 0.280 108 L C -0.766 176.125 176.870 0.035 0.000 1.004 108 L CA -0.885 53.992 54.840 0.062 0.000 0.820 108 L CB 1.908 43.991 42.059 0.039 0.000 1.247 108 L HN 0.324 nan 8.230 nan 0.000 0.416 109 V N 1.620 121.554 119.914 0.033 0.000 2.370 109 V HA 0.307 4.427 4.120 0.000 0.000 0.279 109 V C 0.346 176.449 176.094 0.014 0.000 1.029 109 V CA -0.382 61.927 62.300 0.015 0.000 0.870 109 V CB 1.542 33.367 31.823 0.004 0.000 0.984 109 V HN 0.735 nan 8.190 nan 0.000 0.451 110 T N 3.659 118.216 114.554 0.006 0.000 2.743 110 T HA 0.219 4.569 4.350 0.000 0.000 0.293 110 T C 1.342 176.046 174.700 0.006 0.000 0.945 110 T CA 0.160 62.260 62.100 0.001 0.000 1.030 110 T CB 1.269 70.132 68.868 -0.007 0.000 0.912 110 T HN 0.967 nan 8.240 nan 0.000 0.483 111 T N 0.974 115.534 114.554 0.009 0.000 2.894 111 T HA 0.460 4.810 4.350 0.000 0.000 0.258 111 T C 0.762 175.471 174.700 0.015 0.000 1.043 111 T CA 0.276 62.389 62.100 0.021 0.000 1.141 111 T CB 0.148 69.034 68.868 0.030 0.000 0.873 111 T HN 0.746 nan 8.240 nan 0.000 0.449 112 A N -0.014 122.805 122.820 -0.002 0.000 2.601 112 A HA 0.689 5.009 4.320 0.000 0.000 0.291 112 A C -1.031 176.532 177.584 -0.034 0.000 1.075 112 A CA -0.820 51.210 52.037 -0.011 0.000 0.671 112 A CB 1.410 20.402 19.000 -0.013 0.000 1.277 112 A HN 0.198 nan 8.150 nan 0.000 0.417 113 S N -0.202 115.476 115.700 -0.037 0.000 2.503 113 S HA 0.578 5.048 4.470 0.000 0.000 0.301 113 S C -0.357 174.189 174.600 -0.091 0.000 1.087 113 S CA -0.522 57.637 58.200 -0.068 0.000 1.042 113 S CB 1.638 64.810 63.200 -0.046 0.000 1.043 113 S HN 0.876 nan 8.310 nan 0.000 0.489 114 V N 3.519 123.325 119.914 -0.180 0.000 2.479 114 V HA 0.190 4.310 4.120 0.000 0.000 0.281 114 V C 0.626 176.640 176.094 -0.134 0.000 1.031 114 V CA -0.012 62.144 62.300 -0.241 0.000 1.038 114 V CB -0.152 31.312 31.823 -0.599 0.000 0.981 114 V HN 0.701 nan 8.190 nan 0.000 0.478 115 R N 5.149 125.627 120.500 -0.037 0.000 2.891 115 R HA 0.317 4.657 4.340 0.000 0.000 0.248 115 R C 0.080 176.435 176.300 0.092 0.000 1.439 115 R CA -0.124 55.998 56.100 0.036 0.000 1.288 115 R CB 0.011 30.355 30.300 0.073 0.000 1.212 115 R HN 0.683 nan 8.270 nan 0.000 0.605 116 L N 2.054 123.338 121.223 0.101 0.000 2.851 116 L HA 0.140 4.480 4.340 0.000 0.000 0.237 116 L C 0.284 177.258 176.870 0.173 0.000 1.257 116 L CA -0.235 54.740 54.840 0.226 0.000 1.061 116 L CB -0.757 41.484 42.059 0.304 0.000 1.372 116 L HN 0.489 nan 8.230 nan 0.000 0.493 117 D N -1.279 119.193 120.400 0.120 0.000 2.497 117 D HA 0.304 4.944 4.640 0.000 0.000 0.243 117 D C 0.704 177.057 176.300 0.088 0.000 1.039 117 D CA -0.374 53.677 54.000 0.085 0.000 1.052 117 D CB 2.015 42.846 40.800 0.052 0.000 1.344 117 D HN -0.063 nan 8.370 nan 0.000 0.553 118 G N -0.942 107.890 108.800 0.053 0.000 2.673 118 G HA2 0.212 4.172 3.960 0.000 0.000 0.208 118 G HA3 0.212 4.172 3.960 0.000 0.000 0.208 118 G C 1.297 176.187 174.900 -0.015 0.000 1.128 118 G CA 0.610 45.740 45.100 0.050 0.000 0.805 118 G HN 0.614 nan 8.290 nan 0.000 0.526 119 A N 1.732 124.497 122.820 -0.092 0.000 1.969 119 A HA 0.008 4.328 4.320 0.000 0.000 0.218 119 A C 2.678 180.333 177.584 0.118 0.000 1.169 119 A CA 2.326 54.261 52.037 -0.171 0.000 0.635 119 A CB -0.691 18.272 19.000 -0.062 0.000 0.810 119 A HN 0.716 nan 8.150 nan 0.000 0.445 120 S N 0.327 116.119 115.700 0.152 0.000 2.400 120 S HA -0.146 4.324 4.470 0.000 0.000 0.232 120 S C 1.730 176.477 174.600 0.245 0.000 1.025 120 S CA 1.566 59.895 58.200 0.214 0.000 0.993 120 S CB -0.779 62.498 63.200 0.129 0.000 0.808 120 S HN 0.458 nan 8.310 nan 0.000 0.478 121 L N 0.683 122.035 121.223 0.214 0.000 2.362 121 L HA 0.007 4.347 4.340 0.000 0.000 0.219 121 L C 2.363 179.344 176.870 0.184 0.000 1.134 121 L CA 1.081 56.039 54.840 0.195 0.000 0.807 121 L CB -0.685 41.486 42.059 0.187 0.000 0.927 121 L HN 0.504 nan 8.230 nan 0.000 0.447 122 H N -1.824 117.213 119.070 -0.056 0.000 2.551 122 H HA 0.022 4.578 4.556 0.000 0.000 0.266 122 H C 1.302 176.316 175.328 -0.522 0.000 0.977 122 H CA 0.566 56.441 56.048 -0.288 0.000 1.163 122 H CB 0.417 29.946 29.762 -0.388 0.000 1.381 122 H HN 0.347 nan 8.280 nan 0.000 0.581 123 F N -0.230 119.747 119.950 0.046 0.000 2.667 123 F HA 0.431 4.958 4.527 0.000 0.000 0.288 123 F C 0.833 176.549 175.800 -0.139 0.000 1.086 123 F CA -0.022 57.946 58.000 -0.052 0.000 1.297 123 F CB 1.061 40.015 39.000 -0.076 0.000 1.059 123 F HN -0.044 nan 8.300 nan 0.000 0.624 124 A N 0.478 123.324 122.820 0.044 0.000 2.566 124 A HA 0.606 4.926 4.320 0.000 0.000 0.297 124 A C -2.810 174.796 177.584 0.036 0.000 1.059 124 A CA -1.415 50.570 52.037 -0.086 0.000 0.691 124 A CB 0.643 19.394 19.000 -0.415 0.000 1.282 124 A HN -0.182 nan 8.150 nan 0.000 0.401 125 P HA 0.087 nan 4.420 nan 0.000 0.270 125 P C 0.925 178.310 177.300 0.141 0.000 1.223 125 P CA -0.277 62.876 63.100 0.089 0.000 0.785 125 P CB 0.655 32.403 31.700 0.080 0.000 0.923 126 L N 2.031 123.325 121.223 0.119 0.000 2.129 126 L HA -0.223 4.117 4.340 0.000 0.000 0.212 126 L C 2.334 179.285 176.870 0.136 0.000 1.087 126 L CA 1.944 56.859 54.840 0.126 0.000 0.757 126 L CB -1.281 40.839 42.059 0.102 0.000 0.896 126 L HN 0.489 nan 8.230 nan 0.000 0.434 127 E N -1.186 119.092 120.200 0.129 0.000 2.265 127 E HA -0.268 4.082 4.350 0.000 0.000 0.196 127 E C 0.847 177.523 176.600 0.127 0.000 0.996 127 E CA 0.252 56.718 56.400 0.110 0.000 0.832 127 E CB -0.802 28.953 29.700 0.091 0.000 0.756 127 E HN 0.410 nan 8.360 nan 0.000 0.491 128 F N 4.326 124.300 119.950 0.040 0.000 2.495 128 F HA 0.179 4.706 4.527 0.000 0.000 0.365 128 F C -1.961 173.859 175.800 0.033 0.000 1.090 128 F CA -2.567 55.455 58.000 0.037 0.000 1.235 128 F CB 0.638 39.665 39.000 0.046 0.000 1.119 128 F HN -0.147 nan 8.300 nan 0.000 0.562 129 P HA 0.127 nan 4.420 nan 0.000 0.276 129 P C -1.075 176.240 177.300 0.024 0.000 1.235 129 P CA -0.343 62.678 63.100 -0.132 0.000 0.772 129 P CB 1.165 32.723 31.700 -0.236 0.000 0.871 130 A N 4.128 126.994 122.820 0.077 0.000 3.051 130 A HA 0.209 4.529 4.320 0.000 0.000 0.257 130 A C 0.389 177.999 177.584 0.043 0.000 1.785 130 A CA -0.259 51.833 52.037 0.092 0.000 1.420 130 A CB -1.039 17.996 19.000 0.059 0.000 1.063 130 A HN 0.473 nan 8.150 nan 0.000 0.630 131 V N 1.371 121.309 119.914 0.040 0.000 2.539 131 V HA 0.652 4.772 4.120 0.000 0.000 0.292 131 V C 0.672 176.794 176.094 0.048 0.000 1.045 131 V CA -0.156 62.157 62.300 0.021 0.000 0.945 131 V CB 1.341 33.155 31.823 -0.016 0.000 0.993 131 V HN 0.834 nan 8.190 nan 0.000 0.464 132 A N 4.247 127.093 122.820 0.044 0.000 2.322 132 A HA 0.406 4.726 4.320 0.000 0.000 0.269 132 A C 0.035 177.665 177.584 0.076 0.000 1.094 132 A CA -0.330 51.738 52.037 0.052 0.000 0.807 132 A CB 0.228 19.250 19.000 0.036 0.000 1.047 132 A HN 1.018 nan 8.150 nan 0.000 0.487 133 D N 0.229 120.676 120.400 0.080 0.000 2.455 133 D HA 0.067 4.707 4.640 0.000 0.000 0.241 133 D C 0.677 177.049 176.300 0.119 0.000 1.138 133 D CA 0.166 54.228 54.000 0.105 0.000 0.877 133 D CB 0.142 40.996 40.800 0.089 0.000 1.187 133 D HN 0.410 nan 8.370 nan 0.000 0.451 134 F N 2.668 122.627 119.950 0.016 0.000 2.146 134 F HA -0.086 4.441 4.527 0.000 0.000 0.298 134 F C 1.863 177.669 175.800 0.011 0.000 1.096 134 F CA 1.294 59.300 58.000 0.011 0.000 1.275 134 F CB 0.154 39.158 39.000 0.007 0.000 1.008 134 F HN 0.533 nan 8.300 nan 0.000 0.480 135 E N -0.581 119.621 120.200 0.003 0.000 2.072 135 E HA -0.222 4.128 4.350 0.000 0.000 0.191 135 E C 2.339 178.868 176.600 -0.119 0.000 0.985 135 E CA 1.440 57.789 56.400 -0.085 0.000 0.801 135 E CB -0.439 29.277 29.700 0.026 0.000 0.750 135 E HN 0.442 nan 8.360 nan 0.000 0.452 136 C N 0.403 119.668 119.300 -0.058 0.000 2.453 136 C HA -0.100 4.360 4.460 0.000 0.000 0.277 136 C C 2.878 177.820 174.990 -0.081 0.000 1.262 136 C CA 1.160 60.151 59.018 -0.045 0.000 1.718 136 C CB -0.888 26.854 27.740 0.003 0.000 2.031 136 C HN 0.513 nan 8.230 nan 0.000 0.480 137 T N 0.472 114.962 114.554 -0.108 0.000 2.746 137 T HA -0.164 4.186 4.350 0.000 0.000 0.267 137 T C 1.788 176.376 174.700 -0.187 0.000 1.039 137 T CA 2.146 64.174 62.100 -0.121 0.000 1.142 137 T CB -0.575 68.235 68.868 -0.097 0.000 0.866 137 T HN 0.585 nan 8.240 nan 0.000 0.444 138 T N 2.132 116.484 114.554 -0.338 0.000 2.684 138 T HA -0.103 4.247 4.350 0.000 0.000 0.267 138 T C 2.392 176.984 174.700 -0.180 0.000 1.036 138 T CA 1.349 63.247 62.100 -0.337 0.000 1.148 138 T CB -0.618 67.943 68.868 -0.513 0.000 0.863 138 T HN 0.452 nan 8.240 nan 0.000 0.436 139 A N 0.706 123.440 122.820 -0.144 0.000 1.972 139 A HA 0.050 4.370 4.320 0.000 0.000 0.219 139 A C 2.284 179.828 177.584 -0.066 0.000 1.169 139 A CA 1.134 53.119 52.037 -0.087 0.000 0.635 139 A CB -0.723 18.237 19.000 -0.067 0.000 0.810 139 A HN 0.477 nan 8.150 nan 0.000 0.446 140 L N -0.901 120.283 121.223 -0.065 0.000 2.109 140 L HA -0.099 4.241 4.340 0.000 0.000 0.207 140 L C 2.461 179.307 176.870 -0.041 0.000 1.086 140 L CA 0.708 55.522 54.840 -0.043 0.000 0.760 140 L CB -0.310 41.730 42.059 -0.032 0.000 0.910 140 L HN 0.229 nan 8.230 nan 0.000 0.437 141 V N -0.443 119.437 119.914 -0.057 0.000 2.358 141 V HA -0.253 3.867 4.120 0.000 0.000 0.246 141 V C 2.326 178.393 176.094 -0.046 0.000 1.047 141 V CA 1.663 63.933 62.300 -0.049 0.000 1.035 141 V CB -0.314 31.473 31.823 -0.060 0.000 0.658 141 V HN 0.404 nan 8.190 nan 0.000 0.452 142 E N -0.049 120.118 120.200 -0.055 0.000 2.106 142 E HA -0.147 4.203 4.350 0.000 0.000 0.192 142 E C 2.261 178.840 176.600 -0.036 0.000 0.984 142 E CA 1.204 57.577 56.400 -0.045 0.000 0.806 142 E CB -0.253 29.416 29.700 -0.051 0.000 0.750 142 E HN 0.593 nan 8.360 nan 0.000 0.458 143 A N 0.770 123.568 122.820 -0.036 0.000 1.929 143 A HA -0.016 4.304 4.320 0.000 0.000 0.216 143 A C 2.296 179.865 177.584 -0.025 0.000 1.176 143 A CA 1.371 53.389 52.037 -0.031 0.000 0.628 143 A CB -0.478 18.504 19.000 -0.031 0.000 0.816 143 A HN 0.318 nan 8.150 nan 0.000 0.444 144 A N -0.065 122.743 122.820 -0.020 0.000 1.902 144 A HA -0.146 4.174 4.320 0.000 0.000 0.217 144 A C 2.077 179.656 177.584 -0.007 0.000 1.181 144 A CA 2.168 54.200 52.037 -0.008 0.000 0.623 144 A CB -0.369 18.627 19.000 -0.006 0.000 0.818 144 A HN 0.445 nan 8.150 nan 0.000 0.443 145 K N -0.320 120.070 120.400 -0.017 0.000 2.217 145 K HA -0.013 4.307 4.320 0.000 0.000 0.202 145 K C 2.209 178.801 176.600 -0.014 0.000 1.051 145 K CA 1.273 57.550 56.287 -0.016 0.000 0.952 145 K CB -0.250 32.238 32.500 -0.021 0.000 0.736 145 K HN 0.358 nan 8.250 nan 0.000 0.453 146 S N 0.229 115.918 115.700 -0.019 0.000 2.383 146 S HA -0.094 4.376 4.470 0.000 0.000 0.227 146 S C 1.717 176.303 174.600 -0.023 0.000 1.026 146 S CA 1.311 59.499 58.200 -0.021 0.000 0.981 146 S CB -0.309 62.876 63.200 -0.025 0.000 0.818 146 S HN 0.468 nan 8.310 nan 0.000 0.472 147 I N -1.388 119.166 120.570 -0.027 0.000 3.226 147 I HA 0.436 4.606 4.170 0.000 0.000 0.277 147 I C 0.920 177.032 176.117 -0.010 0.000 1.243 147 I CA 0.581 61.857 61.300 -0.041 0.000 1.459 147 I CB -0.406 37.543 38.000 -0.085 0.000 1.093 147 I HN 0.262 nan 8.210 nan 0.000 0.453 148 G N 1.304 110.111 108.800 0.012 0.000 2.689 148 G HA2 0.196 4.156 3.960 0.000 0.000 0.273 148 G HA3 0.196 4.156 3.960 0.000 0.000 0.273 148 G C -0.262 174.688 174.900 0.084 0.000 1.062 148 G CA -0.110 45.010 45.100 0.033 0.000 1.279 148 G HN 1.046 nan 8.290 nan 0.000 0.547 149 A N 1.175 124.036 122.820 0.068 0.000 2.498 149 A HA 0.935 5.255 4.320 0.000 0.000 0.298 149 A C 0.300 177.888 177.584 0.007 0.000 1.075 149 A CA 0.017 52.104 52.037 0.084 0.000 0.714 149 A CB 1.308 20.409 19.000 0.169 0.000 1.299 149 A HN 1.200 nan 8.150 nan 0.000 0.407 150 T N 2.735 117.277 114.554 -0.020 0.000 2.761 150 T HA 0.430 4.780 4.350 0.000 0.000 0.287 150 T C 0.033 174.672 174.700 -0.101 0.000 0.931 150 T CA 0.706 62.765 62.100 -0.069 0.000 1.164 150 T CB -0.323 68.526 68.868 -0.032 0.000 0.876 150 T HN 0.595 nan 8.240 nan 0.000 0.534 151 T N 4.540 118.971 114.554 -0.205 0.000 2.841 151 T HA 0.412 4.762 4.350 0.000 0.000 0.283 151 T C -0.584 173.890 174.700 -0.376 0.000 1.000 151 T CA -0.808 61.188 62.100 -0.173 0.000 0.977 151 T CB 1.043 69.864 68.868 -0.079 0.000 0.979 151 T HN 0.552 nan 8.240 nan 0.000 0.446 152 H N 0.898 119.979 119.070 0.019 0.000 2.600 152 H HA 0.558 5.114 4.556 0.000 0.000 0.357 152 H C -1.007 174.331 175.328 0.016 0.000 1.106 152 H CA -0.584 55.481 56.048 0.029 0.000 1.193 152 H CB 1.976 31.760 29.762 0.037 0.000 1.594 152 H HN 0.294 nan 8.280 nan 0.000 0.526 153 V N 1.969 121.957 119.914 0.123 0.000 2.448 153 V HA 0.750 4.870 4.120 0.000 0.000 0.295 153 V C 0.549 176.684 176.094 0.068 0.000 1.025 153 V CA -0.326 62.016 62.300 0.069 0.000 0.859 153 V CB 1.294 33.139 31.823 0.037 0.000 0.988 153 V HN 1.089 nan 8.190 nan 0.000 0.431 154 G N 2.911 111.737 108.800 0.044 0.000 2.392 154 G HA2 0.417 4.377 3.960 0.000 0.000 0.260 154 G HA3 0.417 4.377 3.960 0.000 0.000 0.260 154 G C -1.338 173.562 174.900 0.000 0.000 1.226 154 G CA -0.361 44.756 45.100 0.028 0.000 0.913 154 G HN 0.561 nan 8.290 nan 0.000 0.483 155 V N 0.713 120.616 119.914 -0.018 0.000 2.607 155 V HA 0.644 4.764 4.120 0.000 0.000 0.289 155 V C 0.264 176.302 176.094 -0.095 0.000 1.053 155 V CA -0.089 62.179 62.300 -0.053 0.000 0.996 155 V CB 1.324 33.111 31.823 -0.059 0.000 0.995 155 V HN 0.752 nan 8.190 nan 0.000 0.476 156 T N 3.269 117.752 114.554 -0.117 0.000 2.841 156 T HA 0.632 4.982 4.350 0.000 0.000 0.283 156 T C -0.075 174.494 174.700 -0.219 0.000 1.000 156 T CA -0.273 61.737 62.100 -0.150 0.000 0.977 156 T CB 1.605 70.420 68.868 -0.088 0.000 0.979 156 T HN 0.939 nan 8.240 nan 0.000 0.446 157 A N 2.443 125.075 122.820 -0.314 0.000 2.302 157 A HA 0.590 4.910 4.320 0.000 0.000 0.295 157 A C 0.440 177.965 177.584 -0.098 0.000 1.235 157 A CA -0.398 51.423 52.037 -0.360 0.000 0.876 157 A CB 0.256 18.866 19.000 -0.649 0.000 1.133 157 A HN 0.627 nan 8.150 nan 0.000 0.533 158 S N 2.199 117.855 115.700 -0.073 0.000 2.461 158 S HA 0.474 4.944 4.470 0.000 0.000 0.322 158 S C 0.035 174.652 174.600 0.028 0.000 1.063 158 S CA -0.312 57.885 58.200 -0.004 0.000 1.120 158 S CB 0.203 63.394 63.200 -0.015 0.000 0.968 158 S HN 0.906 nan 8.310 nan 0.000 0.467 159 S N 3.194 118.915 115.700 0.035 0.000 2.509 159 S HA 0.331 4.801 4.470 0.000 0.000 0.297 159 S C 0.441 175.030 174.600 -0.017 0.000 1.118 159 S CA -0.618 57.582 58.200 0.000 0.000 1.074 159 S CB 1.126 64.269 63.200 -0.095 0.000 1.038 159 S HN 0.682 nan 8.310 nan 0.000 0.498 160 D N 2.309 122.704 120.400 -0.008 0.000 2.378 160 D HA 0.178 4.818 4.640 0.000 0.000 0.227 160 D C -0.016 176.271 176.300 -0.021 0.000 1.012 160 D CA 0.871 54.870 54.000 -0.002 0.000 0.905 160 D CB 0.258 41.072 40.800 0.023 0.000 0.895 160 D HN 0.433 nan 8.370 nan 0.000 0.532 161 T N -1.360 113.152 114.554 -0.070 0.000 2.933 161 T HA 0.159 4.509 4.350 0.000 0.000 0.305 161 T C 0.050 174.690 174.700 -0.100 0.000 1.092 161 T CA -0.689 61.374 62.100 -0.061 0.000 1.008 161 T CB 1.036 69.835 68.868 -0.115 0.000 1.102 161 T HN -0.166 nan 8.240 nan 0.000 0.469 162 F N 1.841 121.672 119.950 -0.199 0.000 2.270 162 F HA 0.176 4.703 4.527 0.000 0.000 0.295 162 F C 0.855 176.339 175.800 -0.527 0.000 1.087 162 F CA 1.156 58.923 58.000 -0.389 0.000 1.365 162 F CB 0.128 38.833 39.000 -0.492 0.000 1.056 162 F HN 0.698 nan 8.300 nan 0.000 0.506 163 Y N 0.481 120.744 120.300 -0.061 0.000 2.414 163 Y HA 0.149 4.699 4.550 0.000 0.000 0.248 163 Y C -0.444 175.288 175.900 -0.280 0.000 1.054 163 Y CA 0.340 58.357 58.100 -0.138 0.000 1.156 163 Y CB -2.028 36.430 38.460 -0.002 0.000 1.051 163 Y HN -0.233 nan 8.280 nan 0.000 0.485 164 P HA -0.125 nan 4.420 nan 0.000 0.216 164 P C 1.463 178.516 177.300 -0.412 0.000 1.150 164 P CA 2.275 65.243 63.100 -0.221 0.000 0.837 164 P CB -0.266 31.355 31.700 -0.132 0.000 0.786 165 G N -0.315 108.125 108.800 -0.600 0.000 2.534 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 165 G C 1.303 175.823 174.900 -0.633 0.000 1.128 165 G CA 0.239 44.746 45.100 -0.989 0.000 0.784 165 G HN 0.377 nan 8.290 nan 0.000 0.542 166 Q N -0.513 118.880 119.800 -0.679 0.000 2.172 166 Q HA 0.211 4.551 4.340 0.000 0.000 0.217 166 Q C -0.129 175.555 176.000 -0.527 0.000 0.832 166 Q CA -0.324 54.832 55.803 -1.079 0.000 1.010 166 Q CB 0.520 28.469 28.738 -1.315 0.000 1.133 166 Q HN 0.518 nan 8.270 nan 0.000 0.489 167 E N 1.703 121.725 120.200 -0.297 0.000 2.210 167 E HA -0.239 4.111 4.350 0.000 0.000 0.201 167 E C -0.843 175.637 176.600 -0.198 0.000 1.339 167 E CA 0.234 56.517 56.400 -0.196 0.000 0.699 167 E CB -0.339 29.387 29.700 0.044 0.000 1.126 167 E HN 0.324 nan 8.360 nan 0.000 0.355 168 R N 0.233 120.584 120.500 -0.248 0.000 2.297 168 R HA 0.212 4.552 4.340 0.000 0.000 0.308 168 R C 0.246 176.453 176.300 -0.155 0.000 1.029 168 R CA -0.184 55.865 56.100 -0.085 0.000 0.929 168 R CB 0.550 30.862 30.300 0.020 0.000 1.046 168 R HN 0.220 nan 8.270 nan 0.000 0.461 169 Y N 0.099 120.435 120.300 0.060 0.000 2.442 169 Y HA -0.007 4.543 4.550 0.000 0.000 0.250 169 Y C 0.657 176.583 175.900 0.044 0.000 1.113 169 Y CA -0.224 57.903 58.100 0.045 0.000 1.273 169 Y CB 0.575 39.052 38.460 0.027 0.000 1.138 169 Y HN 0.534 nan 8.280 nan 0.000 0.522 170 D N 1.562 122.077 120.400 0.191 0.000 2.671 170 D HA 0.048 4.688 4.640 0.000 0.000 0.228 170 D C 0.144 176.494 176.300 0.083 0.000 1.102 170 D CA 0.292 54.373 54.000 0.136 0.000 1.044 170 D CB -0.191 40.695 40.800 0.144 0.000 1.113 170 D HN 0.225 nan 8.370 nan 0.000 0.480 171 T N -3.176 111.397 114.554 0.031 0.000 2.742 171 T HA 0.190 4.540 4.350 0.000 0.000 0.282 171 T C 0.833 175.533 174.700 0.000 0.000 1.025 171 T CA -0.952 61.116 62.100 -0.053 0.000 1.020 171 T CB 1.010 69.817 68.868 -0.102 0.000 1.317 171 T HN 0.145 nan 8.240 nan 0.000 0.538 172 Y N 1.334 121.565 120.300 -0.115 0.000 2.145 172 Y HA -0.128 4.422 4.550 0.000 0.000 0.286 172 Y C 2.756 178.633 175.900 -0.038 0.000 1.145 172 Y CA 2.559 60.616 58.100 -0.071 0.000 1.148 172 Y CB -0.283 38.127 38.460 -0.083 0.000 0.981 172 Y HN 0.737 nan 8.280 nan 0.000 0.507 173 S N -1.030 114.567 115.700 -0.172 0.000 2.406 173 S HA 0.125 4.595 4.470 0.000 0.000 0.224 173 S C 1.910 176.438 174.600 -0.120 0.000 1.030 173 S CA 0.722 58.788 58.200 -0.222 0.000 0.958 173 S CB -0.573 62.591 63.200 -0.061 0.000 0.811 173 S HN 0.996 nan 8.310 nan 0.000 0.489 174 G N 1.907 110.685 108.800 -0.038 0.000 2.162 174 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 174 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 174 G C 0.044 175.025 174.900 0.135 0.000 0.976 174 G CA 0.395 45.526 45.100 0.052 0.000 0.655 174 G HN 1.022 nan 8.290 nan 0.000 0.533 175 R N -1.236 119.302 120.500 0.064 0.000 2.778 175 R HA 0.833 5.173 4.340 0.000 0.000 0.277 175 R C -0.921 175.372 176.300 -0.012 0.000 0.977 175 R CA -1.027 55.127 56.100 0.090 0.000 0.950 175 R CB 2.232 32.568 30.300 0.060 0.000 1.165 175 R HN 0.238 nan 8.270 nan 0.000 0.474 176 V N 2.576 122.491 119.914 0.003 0.000 2.540 176 V HA 0.261 4.381 4.120 0.000 0.000 0.302 176 V C -0.095 176.045 176.094 0.076 0.000 1.035 176 V CA -1.091 61.173 62.300 -0.059 0.000 0.873 176 V CB 1.869 33.535 31.823 -0.260 0.000 0.992 176 V HN 0.688 nan 8.190 nan 0.000 0.428 177 V N 5.918 125.900 119.914 0.114 0.000 2.788 177 V HA 0.032 4.152 4.120 0.000 0.000 0.307 177 V C 1.877 178.071 176.094 0.166 0.000 1.069 177 V CA 0.707 63.098 62.300 0.151 0.000 1.173 177 V CB 0.844 32.781 31.823 0.191 0.000 0.925 177 V HN 0.969 nan 8.190 nan 0.000 0.492 178 R N 3.269 123.842 120.500 0.120 0.000 2.134 178 R HA -0.274 4.066 4.340 0.000 0.000 0.248 178 R C 1.976 178.313 176.300 0.063 0.000 1.143 178 R CA 2.784 58.935 56.100 0.085 0.000 0.957 178 R CB -0.594 29.744 30.300 0.063 0.000 0.867 178 R HN 0.999 nan 8.270 nan 0.000 0.441 179 H N -1.034 118.015 119.070 -0.036 0.000 2.390 179 H HA -0.158 4.398 4.556 0.000 0.000 0.298 179 H C 1.151 176.291 175.328 -0.314 0.000 1.106 179 H CA 2.418 58.346 56.048 -0.199 0.000 1.297 179 H CB -0.161 29.430 29.762 -0.284 0.000 1.375 179 H HN 0.262 nan 8.280 nan 0.000 0.509 180 F N -0.085 119.899 119.950 0.056 0.000 2.695 180 F HA 0.194 4.721 4.527 0.000 0.000 0.303 180 F C 0.749 176.539 175.800 -0.018 0.000 1.091 180 F CA -0.311 57.695 58.000 0.009 0.000 1.300 180 F CB 0.383 39.429 39.000 0.077 0.000 1.071 180 F HN -0.175 nan 8.300 nan 0.000 0.578 181 K N 0.977 121.448 120.400 0.119 0.000 2.412 181 K HA 0.161 4.481 4.320 0.000 0.000 0.284 181 K C 1.087 177.708 176.600 0.035 0.000 1.046 181 K CA 0.812 57.167 56.287 0.114 0.000 0.999 181 K CB 0.421 32.981 32.500 0.100 0.000 0.941 181 K HN 0.407 nan 8.250 nan 0.000 0.474 182 G N 2.197 111.039 108.800 0.069 0.000 2.153 182 G HA2 -0.341 3.619 3.960 0.000 0.000 0.252 182 G HA3 -0.341 3.619 3.960 0.000 0.000 0.252 182 G C 0.929 175.765 174.900 -0.107 0.000 0.994 182 G CA 0.949 46.045 45.100 -0.007 0.000 0.698 182 G HN 0.644 nan 8.290 nan 0.000 0.521 183 S N -0.965 114.678 115.700 -0.095 0.000 2.387 183 S HA 0.078 4.548 4.470 0.000 0.000 0.226 183 S C 2.249 176.615 174.600 -0.391 0.000 1.026 183 S CA 1.483 59.490 58.200 -0.321 0.000 0.972 183 S CB -0.242 62.940 63.200 -0.030 0.000 0.814 183 S HN 0.588 nan 8.310 nan 0.000 0.477 184 M N 1.485 121.108 119.600 0.037 0.000 2.117 184 M HA -0.108 4.372 4.480 0.000 0.000 0.262 184 M C 2.415 178.748 176.300 0.056 0.000 1.065 184 M CA 1.919 57.344 55.300 0.209 0.000 1.114 184 M CB -0.269 32.507 32.600 0.293 0.000 1.361 184 M HN 0.453 nan 8.290 nan 0.000 0.408 185 E N -0.220 119.973 120.200 -0.011 0.000 2.110 185 E HA -0.226 4.124 4.350 0.000 0.000 0.193 185 E C 1.839 178.390 176.600 -0.081 0.000 0.988 185 E CA 1.143 57.526 56.400 -0.029 0.000 0.804 185 E CB 0.056 29.737 29.700 -0.032 0.000 0.745 185 E HN 0.525 nan 8.360 nan 0.000 0.458 186 E N -0.303 119.764 120.200 -0.222 0.000 2.047 186 E HA -0.180 4.170 4.350 0.000 0.000 0.191 186 E C 1.857 178.376 176.600 -0.135 0.000 0.987 186 E CA 1.021 57.246 56.400 -0.292 0.000 0.799 186 E CB -0.296 29.057 29.700 -0.578 0.000 0.752 186 E HN 0.488 nan 8.360 nan 0.000 0.449 187 W N 1.453 122.752 121.300 -0.003 0.000 2.363 187 W HA -0.163 4.497 4.660 0.000 0.000 0.296 187 W C 2.561 179.046 176.519 -0.056 0.000 1.212 187 W CA 0.179 57.499 57.345 -0.041 0.000 1.260 187 W CB -0.226 29.179 29.460 -0.092 0.000 1.131 187 W HN 0.154 nan 8.180 nan 0.000 0.530 188 Q N 0.436 120.330 119.800 0.157 0.000 2.050 188 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 188 Q C 2.518 178.558 176.000 0.067 0.000 0.980 188 Q CA 1.863 57.712 55.803 0.078 0.000 0.840 188 Q CB -0.620 28.148 28.738 0.050 0.000 0.898 188 Q HN 0.317 nan 8.270 nan 0.000 0.424 189 A N 0.380 123.230 122.820 0.050 0.000 2.019 189 A HA -0.123 4.197 4.320 0.000 0.000 0.219 189 A C 1.858 179.476 177.584 0.056 0.000 1.164 189 A CA 1.136 53.195 52.037 0.037 0.000 0.644 189 A CB -0.344 18.661 19.000 0.010 0.000 0.805 189 A HN 0.312 nan 8.150 nan 0.000 0.449 190 M N -1.210 118.445 119.600 0.093 0.000 2.618 190 M HA 0.142 4.622 4.480 0.000 0.000 0.240 190 M C 1.297 177.652 176.300 0.091 0.000 1.123 190 M CA 0.782 56.149 55.300 0.112 0.000 1.060 190 M CB 0.181 32.901 32.600 0.200 0.000 1.535 190 M HN 0.623 nan 8.290 nan 0.000 0.507 191 G N 0.599 109.446 108.800 0.079 0.000 2.143 191 G HA2 -0.204 3.756 3.960 0.000 0.000 0.249 191 G HA3 -0.204 3.756 3.960 0.000 0.000 0.249 191 G C 0.032 174.954 174.900 0.037 0.000 0.981 191 G CA -0.158 44.980 45.100 0.063 0.000 0.665 191 G HN 0.312 nan 8.290 nan 0.000 0.528 192 V N 1.801 121.731 119.914 0.027 0.000 2.529 192 V HA 0.201 4.321 4.120 0.000 0.000 0.292 192 V C 1.870 177.906 176.094 -0.097 0.000 1.028 192 V CA 1.038 63.304 62.300 -0.056 0.000 1.074 192 V CB 1.133 32.892 31.823 -0.106 0.000 0.958 192 V HN 0.411 nan 8.190 nan 0.000 0.481 193 M N 3.626 123.154 119.600 -0.119 0.000 2.236 193 M HA 0.087 4.567 4.480 0.000 0.000 0.266 193 M C 0.684 176.872 176.300 -0.187 0.000 1.070 193 M CA 1.356 56.570 55.300 -0.144 0.000 1.137 193 M CB -0.131 32.406 32.600 -0.106 0.000 1.378 193 M HN 0.976 nan 8.290 nan 0.000 0.426 194 N N -2.160 116.407 118.700 -0.221 0.000 3.046 194 N HA 0.300 5.040 4.740 0.000 0.000 0.243 194 N C -1.829 173.505 175.510 -0.292 0.000 1.452 194 N CA -0.932 51.992 53.050 -0.211 0.000 0.882 194 N CB 1.107 39.530 38.487 -0.106 0.000 1.425 194 N HN -0.034 nan 8.380 nan 0.000 0.517 195 Y N -0.432 119.813 120.300 -0.092 0.000 2.352 195 Y HA 0.450 5.000 4.550 0.000 0.000 0.339 195 Y C -0.215 175.626 175.900 -0.098 0.000 0.992 195 Y CA -0.375 57.657 58.100 -0.114 0.000 1.100 195 Y CB 1.738 40.109 38.460 -0.148 0.000 1.192 195 Y HN 0.843 nan 8.280 nan 0.000 0.458 196 E N 0.627 120.884 120.200 0.096 0.000 2.391 196 E HA 0.509 4.859 4.350 0.000 0.000 0.256 196 E C -0.937 175.686 176.600 0.038 0.000 0.975 196 E CA -0.800 55.631 56.400 0.052 0.000 0.881 196 E CB 1.218 30.937 29.700 0.032 0.000 1.728 196 E HN 0.521 nan 8.360 nan 0.000 0.446 197 M N -0.654 118.964 119.600 0.031 0.000 2.327 197 M HA 0.336 4.816 4.480 0.000 0.000 0.365 197 M C -0.132 176.178 176.300 0.016 0.000 0.992 197 M CA 0.250 55.564 55.300 0.024 0.000 0.985 197 M CB 0.731 33.354 32.600 0.037 0.000 1.673 197 M HN 0.545 nan 8.290 nan 0.000 0.586 198 E N -0.719 119.488 120.200 0.012 0.000 2.535 198 E HA 0.057 4.407 4.350 0.000 0.000 0.216 198 E C 1.797 178.393 176.600 -0.008 0.000 0.845 198 E CA 0.582 56.984 56.400 0.004 0.000 1.306 198 E CB 0.523 30.228 29.700 0.009 0.000 1.291 198 E HN 0.312 nan 8.360 nan 0.000 0.635 199 S N 0.974 116.670 115.700 -0.006 0.000 2.368 199 S HA -0.141 4.329 4.470 0.000 0.000 0.225 199 S C 2.237 176.827 174.600 -0.017 0.000 1.030 199 S CA 1.065 59.258 58.200 -0.012 0.000 0.999 199 S CB -0.318 62.875 63.200 -0.011 0.000 0.844 199 S HN 0.227 nan 8.310 nan 0.000 0.459 200 A N 1.663 124.477 122.820 -0.009 0.000 1.908 200 A HA -0.045 4.275 4.320 0.000 0.000 0.218 200 A C 2.452 180.037 177.584 0.001 0.000 1.181 200 A CA 2.190 54.229 52.037 0.003 0.000 0.627 200 A CB -1.699 17.309 19.000 0.014 0.000 0.818 200 A HN 0.581 nan 8.150 nan 0.000 0.445 201 T N -0.031 114.515 114.554 -0.013 0.000 2.701 201 T HA -0.117 4.233 4.350 0.000 0.000 0.263 201 T C 1.890 176.507 174.700 -0.138 0.000 1.040 201 T CA 1.519 63.594 62.100 -0.041 0.000 1.147 201 T CB -0.422 68.431 68.868 -0.025 0.000 0.865 201 T HN 0.389 nan 8.240 nan 0.000 0.426 202 L N 1.035 122.182 121.223 -0.127 0.000 1.989 202 L HA -0.012 4.328 4.340 0.000 0.000 0.211 202 L C 2.181 178.952 176.870 -0.166 0.000 1.071 202 L CA 1.737 56.466 54.840 -0.186 0.000 0.749 202 L CB -0.685 41.300 42.059 -0.123 0.000 0.890 202 L HN 0.238 nan 8.230 nan 0.000 0.431 203 L N -1.116 120.061 121.223 -0.077 0.000 2.056 203 L HA -0.169 4.171 4.340 0.000 0.000 0.207 203 L C 2.392 179.264 176.870 0.003 0.000 1.078 203 L CA 1.644 56.470 54.840 -0.024 0.000 0.749 203 L CB -1.129 40.936 42.059 0.010 0.000 0.901 203 L HN 0.323 nan 8.230 nan 0.000 0.433 204 T N 0.611 115.166 114.554 0.002 0.000 2.708 204 T HA -0.220 4.130 4.350 0.000 0.000 0.266 204 T C 1.854 176.489 174.700 -0.108 0.000 1.037 204 T CA 1.914 64.044 62.100 0.049 0.000 1.146 204 T CB -0.239 68.676 68.868 0.078 0.000 0.865 204 T HN 0.442 nan 8.240 nan 0.000 0.435 205 M N 0.099 119.509 119.600 -0.316 0.000 2.296 205 M HA 0.008 4.488 4.480 0.000 0.000 0.265 205 M C 2.135 178.202 176.300 -0.388 0.000 1.064 205 M CA 1.422 56.341 55.300 -0.635 0.000 1.109 205 M CB -0.951 30.812 32.600 -1.395 0.000 1.396 205 M HN 0.185 nan 8.290 nan 0.000 0.430 206 C N 1.234 120.381 119.300 -0.255 0.000 2.522 206 C HA 0.229 4.689 4.460 0.000 0.000 0.280 206 C C 3.238 178.218 174.990 -0.016 0.000 1.303 206 C CA 0.916 59.852 59.018 -0.137 0.000 1.709 206 C CB -0.946 26.733 27.740 -0.102 0.000 2.071 206 C HN 0.757 nan 8.230 nan 0.000 0.492 207 A N 0.962 123.811 122.820 0.047 0.000 2.067 207 A HA -0.106 4.214 4.320 0.000 0.000 0.219 207 A C 2.101 179.802 177.584 0.195 0.000 1.158 207 A CA 1.999 54.137 52.037 0.169 0.000 0.661 207 A CB -0.536 18.634 19.000 0.283 0.000 0.801 207 A HN 0.701 nan 8.150 nan 0.000 0.452 208 S N -2.040 113.662 115.700 0.003 0.000 2.577 208 S HA 0.200 4.670 4.470 0.000 0.000 0.219 208 S C 0.918 175.480 174.600 -0.064 0.000 0.962 208 S CA 0.189 58.291 58.200 -0.164 0.000 0.921 208 S CB 0.133 63.015 63.200 -0.531 0.000 0.789 208 S HN 0.612 nan 8.310 nan 0.000 0.497 209 Q N 0.103 119.890 119.800 -0.022 0.000 2.093 209 Q HA 0.331 4.671 4.340 0.000 0.000 0.217 209 Q C 0.700 176.717 176.000 0.030 0.000 0.785 209 Q CA 0.129 55.932 55.803 0.000 0.000 1.038 209 Q CB 1.123 29.847 28.738 -0.023 0.000 1.190 209 Q HN 0.655 nan 8.270 nan 0.000 0.468 210 G N 1.416 110.244 108.800 0.047 0.000 2.153 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 210 G C -0.113 174.830 174.900 0.072 0.000 0.994 210 G CA 0.180 45.317 45.100 0.060 0.000 0.698 210 G HN 0.241 nan 8.290 nan 0.000 0.521 211 L N -0.063 121.208 121.223 0.080 0.000 2.322 211 L HA 0.607 4.947 4.340 0.000 0.000 0.279 211 L C 1.026 177.976 176.870 0.132 0.000 1.036 211 L CA -1.094 53.824 54.840 0.130 0.000 0.807 211 L CB 1.271 43.442 42.059 0.186 0.000 1.226 211 L HN 0.048 nan 8.230 nan 0.000 0.433 212 R N 2.114 122.702 120.500 0.147 0.000 2.340 212 R HA 0.686 5.026 4.340 0.000 0.000 0.300 212 R C -0.551 175.852 176.300 0.171 0.000 1.069 212 R CA -0.367 55.808 56.100 0.125 0.000 0.984 212 R CB 1.142 31.492 30.300 0.084 0.000 1.003 212 R HN 0.713 nan 8.270 nan 0.000 0.459 213 A N 1.688 124.583 122.820 0.125 0.000 2.422 213 A HA 0.738 5.058 4.320 0.000 0.000 0.302 213 A C -0.563 177.066 177.584 0.075 0.000 1.041 213 A CA -0.639 51.471 52.037 0.123 0.000 0.708 213 A CB 2.078 21.122 19.000 0.073 0.000 1.257 213 A HN 0.760 nan 8.150 nan 0.000 0.414 214 G N 0.098 108.940 108.800 0.070 0.000 2.533 214 G HA2 0.662 4.622 3.960 0.000 0.000 0.304 214 G HA3 0.662 4.622 3.960 0.000 0.000 0.304 214 G C -1.038 173.884 174.900 0.036 0.000 1.263 214 G CA -0.578 44.545 45.100 0.038 0.000 0.964 214 G HN 1.016 nan 8.290 nan 0.000 0.479 215 M N 1.990 121.603 119.600 0.021 0.000 2.267 215 M HA 0.710 5.190 4.480 0.000 0.000 0.289 215 M C -1.786 174.521 176.300 0.013 0.000 1.043 215 M CA -0.804 54.507 55.300 0.018 0.000 0.928 215 M CB 2.012 34.619 32.600 0.011 0.000 1.613 215 M HN 0.608 nan 8.290 nan 0.000 0.450 216 V N 4.065 123.988 119.914 0.016 0.000 2.925 216 V HA 1.039 5.159 4.120 0.000 0.000 0.311 216 V C -1.648 174.458 176.094 0.019 0.000 1.104 216 V CA 0.052 62.361 62.300 0.016 0.000 0.954 216 V CB 2.060 33.892 31.823 0.014 0.000 1.022 216 V HN 1.175 nan 8.190 nan 0.000 0.427 217 A N 3.626 126.458 122.820 0.021 0.000 2.520 217 A HA 0.883 5.203 4.320 0.000 0.000 0.298 217 A C -0.292 177.308 177.584 0.026 0.000 1.051 217 A CA -0.081 51.968 52.037 0.022 0.000 0.690 217 A CB 1.835 20.845 19.000 0.016 0.000 1.281 217 A HN 1.520 nan 8.150 nan 0.000 0.402 218 G N 0.261 109.077 108.800 0.027 0.000 2.348 218 G HA2 0.526 4.486 3.960 0.000 0.000 0.312 218 G HA3 0.526 4.486 3.960 0.000 0.000 0.312 218 G C -0.476 174.435 174.900 0.018 0.000 1.126 218 G CA -0.362 44.754 45.100 0.027 0.000 0.865 218 G HN 0.935 nan 8.290 nan 0.000 0.474 219 V N 3.652 123.572 119.914 0.011 0.000 2.427 219 V HA 0.121 4.241 4.120 0.000 0.000 0.268 219 V C 1.260 177.354 176.094 0.002 0.000 1.046 219 V CA 0.028 62.329 62.300 0.002 0.000 0.970 219 V CB 0.651 32.467 31.823 -0.011 0.000 1.001 219 V HN 0.775 nan 8.190 nan 0.000 0.476 220 I N 2.949 123.525 120.570 0.009 0.000 4.181 220 I HA 0.501 4.671 4.170 0.000 0.000 0.331 220 I C 0.215 176.340 176.117 0.013 0.000 1.312 220 I CA 0.305 61.612 61.300 0.012 0.000 1.146 220 I CB 0.908 38.920 38.000 0.020 0.000 1.074 220 I HN 0.394 nan 8.210 nan 0.000 0.402 221 V N 1.405 121.326 119.914 0.011 0.000 3.048 221 V HA 0.435 4.555 4.120 0.000 0.000 0.303 221 V C -1.611 174.481 176.094 -0.003 0.000 1.214 221 V CA -0.591 61.715 62.300 0.010 0.000 0.984 221 V CB 2.520 34.358 31.823 0.025 0.000 1.054 221 V HN 0.344 nan 8.190 nan 0.000 0.430 222 N N 4.050 122.746 118.700 -0.006 0.000 2.407 222 N HA 0.384 5.124 4.740 0.000 0.000 0.277 222 N C 0.588 176.096 175.510 -0.002 0.000 0.995 222 N CA -0.611 52.429 53.050 -0.018 0.000 0.903 222 N CB 1.907 40.374 38.487 -0.033 0.000 1.218 222 N HN 0.534 nan 8.380 nan 0.000 0.487 223 R N 0.818 121.322 120.500 0.006 0.000 2.189 223 R HA -0.036 4.304 4.340 0.000 0.000 0.223 223 R C 1.409 177.724 176.300 0.026 0.000 1.092 223 R CA 1.131 57.247 56.100 0.027 0.000 0.989 223 R CB -0.551 29.786 30.300 0.060 0.000 0.876 223 R HN 0.671 nan 8.270 nan 0.000 0.457 224 T N -3.282 111.278 114.554 0.010 0.000 3.100 224 T HA 0.093 4.443 4.350 0.000 0.000 0.253 224 T C 1.539 176.244 174.700 0.008 0.000 1.118 224 T CA 0.381 62.487 62.100 0.010 0.000 1.058 224 T CB 0.399 69.267 68.868 -0.000 0.000 0.953 224 T HN 0.145 nan 8.240 nan 0.000 0.515 225 Q N -0.305 119.499 119.800 0.005 0.000 2.612 225 Q HA 0.351 4.691 4.340 0.000 0.000 0.193 225 Q C 0.607 176.613 176.000 0.011 0.000 0.828 225 Q CA 0.042 55.848 55.803 0.006 0.000 0.851 225 Q CB 0.633 29.370 28.738 -0.001 0.000 1.178 225 Q HN 0.338 nan 8.270 nan 0.000 0.634 226 Q N -0.785 119.023 119.800 0.012 0.000 2.668 226 Q HA 0.293 4.633 4.340 0.000 0.000 0.298 226 Q C -0.170 175.845 176.000 0.025 0.000 1.071 226 Q CA -0.149 55.665 55.803 0.018 0.000 0.789 226 Q CB 1.714 30.461 28.738 0.015 0.000 1.497 226 Q HN 0.041 nan 8.270 nan 0.000 0.460 227 E N -0.383 119.837 120.200 0.032 0.000 2.489 227 E HA 0.245 4.595 4.350 0.000 0.000 0.208 227 E C -0.474 176.156 176.600 0.050 0.000 0.814 227 E CA 0.203 56.629 56.400 0.044 0.000 1.348 227 E CB 0.696 30.428 29.700 0.054 0.000 1.334 227 E HN 0.505 nan 8.360 nan 0.000 0.672 228 I N 3.488 124.083 120.570 0.041 0.000 2.291 228 I HA 0.323 4.493 4.170 0.000 0.000 0.292 228 I C -2.078 174.057 176.117 0.029 0.000 1.064 228 I CA -1.848 59.475 61.300 0.038 0.000 1.269 228 I CB 0.909 38.929 38.000 0.033 0.000 1.418 228 I HN -0.023 nan 8.210 nan 0.000 0.485 229 P HA 0.158 nan 4.420 nan 0.000 0.276 229 P C -0.608 176.701 177.300 0.015 0.000 1.244 229 P CA -0.665 62.448 63.100 0.021 0.000 0.801 229 P CB 0.572 32.287 31.700 0.025 0.000 1.006 230 N N 0.596 119.302 118.700 0.010 0.000 2.514 230 N HA 0.136 4.876 4.740 0.000 0.000 0.277 230 N C 0.963 176.476 175.510 0.005 0.000 1.126 230 N CA -0.065 52.989 53.050 0.007 0.000 0.978 230 N CB 1.458 39.947 38.487 0.004 0.000 1.106 230 N HN 0.372 nan 8.380 nan 0.000 0.461 231 A N 3.901 126.723 122.820 0.004 0.000 1.902 231 A HA -0.141 4.179 4.320 0.000 0.000 0.217 231 A C 1.921 179.506 177.584 0.001 0.000 1.181 231 A CA 1.375 53.414 52.037 0.002 0.000 0.623 231 A CB -0.460 18.541 19.000 0.001 0.000 0.818 231 A HN 0.896 nan 8.150 nan 0.000 0.443 232 E N -0.897 119.304 120.200 0.002 0.000 2.072 232 E HA -0.126 4.224 4.350 0.000 0.000 0.191 232 E C 2.059 178.660 176.600 0.001 0.000 0.985 232 E CA 1.625 58.026 56.400 0.002 0.000 0.801 232 E CB -0.108 29.593 29.700 0.002 0.000 0.750 232 E HN 0.636 nan 8.360 nan 0.000 0.452 233 T N 0.648 115.201 114.554 -0.001 0.000 2.833 233 T HA -0.165 4.185 4.350 0.000 0.000 0.269 233 T C 1.798 176.496 174.700 -0.002 0.000 1.054 233 T CA 1.026 63.123 62.100 -0.005 0.000 1.135 233 T CB -0.112 68.751 68.868 -0.007 0.000 0.869 233 T HN 0.135 nan 8.240 nan 0.000 0.466 234 M N 1.071 120.672 119.600 0.002 0.000 2.117 234 M HA -0.094 4.386 4.480 0.000 0.000 0.262 234 M C 2.855 179.158 176.300 0.006 0.000 1.065 234 M CA 1.931 57.234 55.300 0.004 0.000 1.114 234 M CB -0.305 32.298 32.600 0.005 0.000 1.361 234 M HN 0.334 nan 8.290 nan 0.000 0.408 235 K N -0.205 120.198 120.400 0.005 0.000 2.097 235 K HA -0.148 4.172 4.320 0.000 0.000 0.205 235 K C 1.587 178.198 176.600 0.018 0.000 1.050 235 K CA 1.747 58.037 56.287 0.006 0.000 0.938 235 K CB -0.993 31.509 32.500 0.002 0.000 0.718 235 K HN 0.589 nan 8.250 nan 0.000 0.442 236 Q N -0.321 119.492 119.800 0.022 0.000 2.123 236 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 236 Q C 2.409 178.446 176.000 0.062 0.000 0.966 236 Q CA 1.844 57.673 55.803 0.044 0.000 0.845 236 Q CB 0.010 28.764 28.738 0.026 0.000 0.907 236 Q HN 0.634 nan 8.270 nan 0.000 0.439 237 T N 0.938 115.506 114.554 0.024 0.000 2.777 237 T HA -0.200 4.150 4.350 0.000 0.000 0.266 237 T C 1.636 176.371 174.700 0.058 0.000 1.040 237 T CA 1.476 63.590 62.100 0.023 0.000 1.141 237 T CB -0.204 68.664 68.868 0.001 0.000 0.868 237 T HN 0.451 nan 8.240 nan 0.000 0.444 238 E N 0.879 121.102 120.200 0.039 0.000 2.077 238 E HA -0.149 4.201 4.350 0.000 0.000 0.193 238 E C 2.336 178.958 176.600 0.037 0.000 0.989 238 E CA 1.382 57.800 56.400 0.030 0.000 0.800 238 E CB -0.295 29.412 29.700 0.011 0.000 0.746 238 E HN 0.320 nan 8.360 nan 0.000 0.452 239 S N -0.545 115.183 115.700 0.047 0.000 2.402 239 S HA -0.132 4.338 4.470 0.000 0.000 0.229 239 S C 1.817 176.441 174.600 0.039 0.000 1.021 239 S CA 0.651 58.870 58.200 0.033 0.000 0.974 239 S CB -0.351 62.869 63.200 0.032 0.000 0.800 239 S HN 0.428 nan 8.310 nan 0.000 0.484 240 H N 0.258 119.322 119.070 -0.011 0.000 2.326 240 H HA 0.035 4.591 4.556 0.000 0.000 0.301 240 H C 2.365 177.687 175.328 -0.009 0.000 1.081 240 H CA 1.374 57.416 56.048 -0.009 0.000 1.334 240 H CB -0.217 29.542 29.762 -0.005 0.000 1.385 240 H HN 0.473 nan 8.280 nan 0.000 0.504 241 A N 0.386 123.276 122.820 0.115 0.000 1.969 241 A HA -0.077 4.243 4.320 0.000 0.000 0.218 241 A C 2.698 180.294 177.584 0.020 0.000 1.169 241 A CA 1.089 53.161 52.037 0.058 0.000 0.635 241 A CB -0.628 18.402 19.000 0.050 0.000 0.810 241 A HN 0.216 nan 8.150 nan 0.000 0.445 242 V N 0.151 120.069 119.914 0.008 0.000 2.427 242 V HA -0.187 3.933 4.120 0.000 0.000 0.248 242 V C 3.178 179.255 176.094 -0.028 0.000 1.051 242 V CA 2.424 64.716 62.300 -0.012 0.000 1.048 242 V CB -0.928 30.883 31.823 -0.021 0.000 0.666 242 V HN 0.712 nan 8.190 nan 0.000 0.456 243 K N -0.027 120.345 120.400 -0.046 0.000 2.147 243 K HA -0.118 4.202 4.320 0.000 0.000 0.205 243 K C 1.884 178.451 176.600 -0.055 0.000 1.049 243 K CA 1.894 58.140 56.287 -0.069 0.000 0.936 243 K CB -0.743 31.683 32.500 -0.125 0.000 0.722 243 K HN 0.546 nan 8.250 nan 0.000 0.446 244 I N -0.203 120.344 120.570 -0.039 0.000 2.202 244 I HA -0.172 3.998 4.170 0.000 0.000 0.242 244 I C 2.428 178.534 176.117 -0.019 0.000 1.091 244 I CA 0.904 62.189 61.300 -0.024 0.000 1.368 244 I CB 0.007 38.005 38.000 -0.002 0.000 1.058 244 I HN 0.197 nan 8.210 nan 0.000 0.410 245 V N 0.218 120.124 119.914 -0.012 0.000 2.515 245 V HA -0.188 3.932 4.120 0.000 0.000 0.250 245 V C 2.299 178.385 176.094 -0.014 0.000 1.058 245 V CA 1.573 63.868 62.300 -0.009 0.000 1.064 245 V CB 0.187 32.011 31.823 0.001 0.000 0.675 245 V HN 0.216 nan 8.190 nan 0.000 0.461 246 V N -0.178 119.724 119.914 -0.020 0.000 2.453 246 V HA -0.140 3.980 4.120 0.000 0.000 0.247 246 V C 2.512 178.592 176.094 -0.024 0.000 1.048 246 V CA 2.028 64.315 62.300 -0.021 0.000 1.049 246 V CB -0.497 31.311 31.823 -0.026 0.000 0.672 246 V HN 0.604 nan 8.190 nan 0.000 0.457 247 E N 0.843 121.026 120.200 -0.028 0.000 2.150 247 E HA -0.127 4.223 4.350 0.000 0.000 0.193 247 E C 2.113 178.696 176.600 -0.027 0.000 0.985 247 E CA 1.477 57.860 56.400 -0.029 0.000 0.814 247 E CB -0.397 29.283 29.700 -0.034 0.000 0.752 247 E HN 0.511 nan 8.360 nan 0.000 0.466 248 A N 0.599 123.403 122.820 -0.026 0.000 1.930 248 A HA 0.018 4.338 4.320 0.000 0.000 0.217 248 A C 2.403 179.972 177.584 -0.026 0.000 1.175 248 A CA 1.758 53.779 52.037 -0.028 0.000 0.627 248 A CB -0.839 18.145 19.000 -0.026 0.000 0.815 248 A HN 0.341 nan 8.150 nan 0.000 0.443 249 A N -0.313 122.493 122.820 -0.022 0.000 1.972 249 A HA -0.162 4.158 4.320 0.000 0.000 0.219 249 A C 2.209 179.780 177.584 -0.023 0.000 1.169 249 A CA 1.528 53.552 52.037 -0.023 0.000 0.635 249 A CB -0.459 18.529 19.000 -0.021 0.000 0.810 249 A HN 0.533 nan 8.150 nan 0.000 0.446 250 R N -0.863 119.624 120.500 -0.022 0.000 2.096 250 R HA -0.102 4.238 4.340 0.000 0.000 0.235 250 R C 2.242 178.530 176.300 -0.020 0.000 1.127 250 R CA 1.696 57.784 56.100 -0.020 0.000 0.968 250 R CB -0.181 30.107 30.300 -0.020 0.000 0.861 250 R HN 0.458 nan 8.270 nan 0.000 0.440 251 R N -0.193 120.293 120.500 -0.023 0.000 2.236 251 R HA 0.033 4.373 4.340 0.000 0.000 0.208 251 R C 1.306 177.593 176.300 -0.022 0.000 1.036 251 R CA 0.650 56.736 56.100 -0.023 0.000 1.001 251 R CB 0.218 30.501 30.300 -0.030 0.000 0.896 251 R HN 0.170 nan 8.270 nan 0.000 0.464 252 L N 0.172 121.381 121.223 -0.023 0.000 2.728 252 L HA 0.251 4.591 4.340 0.000 0.000 0.238 252 L C 0.087 176.944 176.870 -0.022 0.000 1.143 252 L CA -0.235 54.592 54.840 -0.021 0.000 0.937 252 L CB 0.230 42.275 42.059 -0.023 0.000 1.225 252 L HN 0.034 nan 8.230 nan 0.000 0.507 253 L N 0.000 121.211 121.223 -0.021 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.827 54.840 -0.021 0.000 0.813 253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502