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 1aqf_1_D DATA FIRST_RESID 12 DATA SEQUENCE IQTQQLHAAM ADTFLEHMCR LDIDSAPITA RNTGIICTIG PASRSVETLK DATA SEQUENCE EMIKSGMNVA RMNFSHGTHE YHAETIKNVR TATESFASDP ILYRPVAVAL DATA SEQUENCE DTKGPEIRTG LIKGSGTAEV ELKKGATLKI TLDNAYMEKC DENILWLDYK DATA SEQUENCE NICKVVDVGS KVYVDDGLIS LQVKQKGPDF LVTEVENGGF LGSKKGVNLP DATA SEQUENCE GAAVDLPAVS EKDIQDLKFG VEQDVDMVFA SFIRKAADVH EVRKILGEKG DATA SEQUENCE KNIKIISKIE NHEGVRRFDE ILEASDGIMV ARGDLGIEIP AEKVFLAQKM DATA SEQUENCE IIGRCNRAGK PVICATQMLE SMIKKPRPTR AEGSDVANAV LDGADCIMLS DATA SEQUENCE GETAKGDYPL EAVRMQHLIA REAEAAMFHR KLFEELARSS SHSTDLMEAM DATA SEQUENCE AMGSVEASYK CLAAALIVLT ESGRSAHQVA RYRPRAPIIA VTRNHQTARQ DATA SEQUENCE AHLYRGIFPV VCKDPVQEAW AEDVDLRVNL AMNVGKARGF FKKGDVVIVL DATA SEQUENCE TGWRPGSGFT NTMRVVPVP 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.095 176.117 -0.036 0.000 1.063 12 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 12 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 13 Q N 2.970 122.744 119.800 -0.042 0.000 2.348 13 Q HA 0.114 4.285 4.340 -0.283 0.000 0.331 13 Q C 0.276 176.273 176.000 -0.005 0.000 1.099 13 Q CA 0.908 56.700 55.803 -0.019 0.000 1.021 13 Q CB 0.520 29.251 28.738 -0.012 0.000 1.166 13 Q HN 0.702 nan 8.270 nan 0.000 0.393 14 T N 0.799 115.354 114.554 0.003 0.000 2.753 14 T HA -0.005 4.176 4.350 -0.283 0.000 0.309 14 T C 0.494 175.203 174.700 0.014 0.000 1.043 14 T CA -0.701 61.403 62.100 0.007 0.000 0.964 14 T CB 0.282 69.156 68.868 0.010 0.000 1.206 14 T HN 0.765 nan 8.240 nan 0.000 0.528 15 Q N -0.382 119.427 119.800 0.015 0.000 2.363 15 Q HA -0.310 3.860 4.340 -0.283 0.000 0.253 15 Q C 0.134 176.157 176.000 0.037 0.000 1.031 15 Q CA 0.918 56.736 55.803 0.026 0.000 1.048 15 Q CB -1.038 27.715 28.738 0.025 0.000 1.545 15 Q HN 0.665 nan 8.270 nan 0.000 0.546 16 Q N -1.981 117.830 119.800 0.020 0.000 2.494 16 Q HA -0.229 3.942 4.340 -0.283 0.000 0.266 16 Q C 0.362 176.379 176.000 0.029 0.000 1.053 16 Q CA 1.248 57.054 55.803 0.004 0.000 1.029 16 Q CB -1.386 27.349 28.738 -0.006 0.000 1.423 16 Q HN 0.702 nan 8.270 nan 0.000 0.516 17 L N -1.218 120.037 121.223 0.054 0.000 2.353 17 L HA -0.184 3.986 4.340 -0.283 0.000 0.220 17 L C 1.987 178.925 176.870 0.112 0.000 1.133 17 L CA 1.377 56.261 54.840 0.073 0.000 0.798 17 L CB -0.316 41.778 42.059 0.057 0.000 0.922 17 L HN 0.433 nan 8.230 nan 0.000 0.445 18 H N 0.585 119.639 119.070 -0.028 0.000 2.307 18 H HA -0.060 4.325 4.556 -0.284 0.000 0.303 18 H C 2.138 177.438 175.328 -0.047 0.000 1.073 18 H CA 1.440 57.466 56.048 -0.035 0.000 1.338 18 H CB 0.030 29.759 29.762 -0.056 0.000 1.389 18 H HN 0.200 nan 8.280 nan 0.000 0.503 19 A N 0.465 123.189 122.820 -0.159 0.000 2.131 19 A HA -0.020 4.130 4.320 -0.283 0.000 0.220 19 A C 2.401 179.921 177.584 -0.106 0.000 1.158 19 A CA 1.499 53.332 52.037 -0.339 0.000 0.665 19 A CB -0.997 17.684 19.000 -0.532 0.000 0.795 19 A HN 0.577 nan 8.150 nan 0.000 0.460 20 A N -1.686 121.168 122.820 0.056 0.000 2.169 20 A HA 0.236 4.386 4.320 -0.283 0.000 0.212 20 A C 1.728 179.452 177.584 0.234 0.000 1.153 20 A CA 0.840 53.020 52.037 0.238 0.000 0.756 20 A CB -0.193 18.927 19.000 0.200 0.000 0.813 20 A HN 0.386 nan 8.150 nan 0.000 0.471 21 M N -0.255 119.406 119.600 0.103 0.000 2.428 21 M HA 0.273 4.583 4.480 -0.283 0.000 0.239 21 M C 1.026 177.371 176.300 0.076 0.000 1.121 21 M CA -0.222 55.129 55.300 0.084 0.000 1.019 21 M CB -1.141 31.485 32.600 0.044 0.000 1.485 21 M HN 0.365 nan 8.290 nan 0.000 0.484 22 A N 1.336 124.187 122.820 0.051 0.000 2.531 22 A HA 0.066 4.216 4.320 -0.283 0.000 0.236 22 A C 0.402 178.125 177.584 0.232 0.000 1.062 22 A CA 0.243 52.298 52.037 0.030 0.000 0.760 22 A CB -0.091 18.837 19.000 -0.120 0.000 0.995 22 A HN 0.453 nan 8.150 nan 0.000 0.501 23 D N -0.280 120.214 120.400 0.157 0.000 2.354 23 D HA 0.150 4.620 4.640 -0.283 0.000 0.209 23 D C 0.586 177.028 176.300 0.236 0.000 1.015 23 D CA 1.340 55.449 54.000 0.181 0.000 0.867 23 D CB 0.364 41.222 40.800 0.097 0.000 0.933 23 D HN 0.504 nan 8.370 nan 0.000 0.520 24 T N -1.843 112.854 114.554 0.238 0.000 2.906 24 T HA 0.239 4.420 4.350 -0.283 0.000 0.295 24 T C -0.110 174.754 174.700 0.273 0.000 1.061 24 T CA -0.838 61.416 62.100 0.257 0.000 1.000 24 T CB 0.871 69.825 68.868 0.144 0.000 1.103 24 T HN -0.092 nan 8.240 nan 0.000 0.486 25 F N 2.794 122.854 119.950 0.184 0.000 2.134 25 F HA 0.026 4.383 4.527 -0.284 0.000 0.299 25 F C 1.922 177.721 175.800 -0.003 0.000 1.097 25 F CA 1.733 59.776 58.000 0.072 0.000 1.264 25 F CB -0.161 38.909 39.000 0.117 0.000 1.001 25 F HN 0.573 nan 8.300 nan 0.000 0.479 26 L N 0.364 121.698 121.223 0.185 0.000 2.012 26 L HA -0.218 3.952 4.340 -0.283 0.000 0.210 26 L C 2.372 179.204 176.870 -0.063 0.000 1.073 26 L CA 1.888 56.761 54.840 0.055 0.000 0.748 26 L CB -0.785 41.323 42.059 0.081 0.000 0.891 26 L HN 0.037 nan 8.230 nan 0.000 0.431 27 E N -0.887 119.283 120.200 -0.050 0.000 2.110 27 E HA -0.290 3.891 4.350 -0.283 0.000 0.193 27 E C 2.099 178.568 176.600 -0.219 0.000 0.988 27 E CA 1.506 57.842 56.400 -0.106 0.000 0.804 27 E CB -0.276 29.384 29.700 -0.066 0.000 0.745 27 E HN 0.752 nan 8.360 nan 0.000 0.458 28 H N 0.011 118.816 119.070 -0.441 0.000 2.321 28 H HA -0.013 4.372 4.556 -0.284 0.000 0.300 28 H C 2.226 177.233 175.328 -0.534 0.000 1.087 28 H CA 2.094 57.750 56.048 -0.653 0.000 1.319 28 H CB -0.092 28.910 29.762 -1.266 0.000 1.379 28 H HN 0.028 nan 8.280 nan 0.000 0.501 29 M N -0.558 118.746 119.600 -0.492 0.000 2.149 29 M HA -0.214 4.096 4.480 -0.283 0.000 0.261 29 M C 2.276 178.392 176.300 -0.306 0.000 1.064 29 M CA 1.322 56.371 55.300 -0.419 0.000 1.102 29 M CB -0.319 32.094 32.600 -0.311 0.000 1.369 29 M HN 0.494 nan 8.290 nan 0.000 0.408 30 C N -0.462 118.692 119.300 -0.243 0.000 2.432 30 C HA -0.085 4.205 4.460 -0.283 0.000 0.282 30 C C 2.400 177.285 174.990 -0.175 0.000 1.388 30 C CA 0.757 59.675 59.018 -0.166 0.000 1.777 30 C CB -1.193 26.477 27.740 -0.117 0.000 1.882 30 C HN 0.440 nan 8.230 nan 0.000 0.520 31 R N -0.066 120.278 120.500 -0.261 0.000 2.317 31 R HA 0.221 4.391 4.340 -0.283 0.000 0.208 31 R C 0.051 176.225 176.300 -0.210 0.000 0.914 31 R CA -0.091 55.871 56.100 -0.230 0.000 1.060 31 R CB 0.008 30.090 30.300 -0.364 0.000 1.015 31 R HN 0.485 nan 8.270 nan 0.000 0.498 32 L N 1.553 122.617 121.223 -0.264 0.000 2.499 32 L HA 0.053 4.223 4.340 -0.283 0.000 0.273 32 L C -0.014 176.786 176.870 -0.116 0.000 1.195 32 L CA 0.295 55.006 54.840 -0.215 0.000 0.882 32 L CB 0.184 42.105 42.059 -0.231 0.000 1.133 32 L HN -0.094 nan 8.230 nan 0.000 0.483 33 D N 3.476 123.827 120.400 -0.082 0.000 2.425 33 D HA 0.196 4.666 4.640 -0.283 0.000 0.240 33 D C 0.976 177.250 176.300 -0.043 0.000 1.080 33 D CA -0.513 53.457 54.000 -0.049 0.000 0.836 33 D CB 1.655 42.436 40.800 -0.031 0.000 1.125 33 D HN 0.506 nan 8.370 nan 0.000 0.525 34 I N -0.094 120.453 120.570 -0.039 0.000 3.010 34 I HA -0.080 3.920 4.170 -0.283 0.000 0.271 34 I C -0.116 175.987 176.117 -0.024 0.000 1.293 34 I CA 1.024 62.306 61.300 -0.031 0.000 1.452 34 I CB 0.179 38.163 38.000 -0.028 0.000 1.082 34 I HN 0.013 nan 8.210 nan 0.000 0.484 35 D N 1.214 121.599 120.400 -0.025 0.000 2.402 35 D HA 0.100 4.571 4.640 -0.283 0.000 0.216 35 D C 0.524 176.813 176.300 -0.019 0.000 1.128 35 D CA 0.283 54.271 54.000 -0.021 0.000 0.833 35 D CB 0.600 41.388 40.800 -0.021 0.000 0.971 35 D HN 0.222 nan 8.370 nan 0.000 0.503 36 S N 0.910 116.598 115.700 -0.020 0.000 2.466 36 S HA 0.532 4.832 4.470 -0.283 0.000 0.313 36 S C 0.124 174.718 174.600 -0.009 0.000 1.078 36 S CA -0.652 57.539 58.200 -0.014 0.000 1.115 36 S CB 0.140 63.333 63.200 -0.013 0.000 1.006 36 S HN 0.185 nan 8.310 nan 0.000 0.487 37 A N 7.239 130.056 122.820 -0.005 0.000 2.520 37 A HA 0.478 4.628 4.320 -0.283 0.000 0.245 37 A C -2.043 175.542 177.584 0.002 0.000 1.072 37 A CA -0.832 51.204 52.037 -0.001 0.000 0.761 37 A CB -0.283 18.718 19.000 0.002 0.000 1.004 37 A HN 0.648 nan 8.150 nan 0.000 0.499 38 P HA 0.366 nan 4.420 nan 0.000 0.288 38 P C -0.174 177.126 177.300 0.000 0.000 1.291 38 P CA -0.188 62.910 63.100 -0.003 0.000 0.766 38 P CB 0.232 31.923 31.700 -0.016 0.000 1.242 39 I N -4.859 115.705 120.570 -0.009 0.000 2.947 39 I HA 0.446 4.446 4.170 -0.283 0.000 0.314 39 I C 1.211 177.326 176.117 -0.004 0.000 1.028 39 I CA -0.591 60.704 61.300 -0.008 0.000 1.077 39 I CB 0.331 38.318 38.000 -0.022 0.000 1.274 39 I HN 0.061 nan 8.210 nan 0.000 0.485 40 T N 1.600 116.172 114.554 0.030 0.000 2.788 40 T HA 0.026 4.206 4.350 -0.283 0.000 0.268 40 T C 0.922 175.669 174.700 0.080 0.000 1.044 40 T CA 1.498 63.652 62.100 0.091 0.000 1.139 40 T CB -0.263 68.709 68.868 0.173 0.000 0.867 40 T HN 0.743 nan 8.240 nan 0.000 0.454 41 A N 1.794 124.547 122.820 -0.112 0.000 2.366 41 A HA 0.515 4.665 4.320 -0.283 0.000 0.272 41 A C 0.333 177.831 177.584 -0.144 0.000 1.135 41 A CA -0.485 51.384 52.037 -0.280 0.000 0.804 41 A CB 0.279 18.705 19.000 -0.957 0.000 1.064 41 A HN 0.256 nan 8.150 nan 0.000 0.499 42 R N 2.069 122.551 120.500 -0.031 0.000 2.297 42 R HA 0.203 4.373 4.340 -0.283 0.000 0.308 42 R C -0.099 176.236 176.300 0.058 0.000 1.029 42 R CA -0.231 55.858 56.100 -0.018 0.000 0.929 42 R CB 0.607 30.919 30.300 0.020 0.000 1.046 42 R HN 0.956 nan 8.270 nan 0.000 0.461 43 N N 0.069 118.800 118.700 0.052 0.000 2.402 43 N HA -0.023 4.547 4.740 -0.283 0.000 0.174 43 N C -0.453 175.131 175.510 0.123 0.000 1.027 43 N CA 0.515 53.623 53.050 0.097 0.000 0.891 43 N CB 0.413 38.956 38.487 0.095 0.000 1.016 43 N HN 0.488 nan 8.380 nan 0.000 0.439 44 T N 0.806 115.419 114.554 0.098 0.000 2.799 44 T HA 0.292 4.472 4.350 -0.283 0.000 0.296 44 T C 0.767 175.528 174.700 0.101 0.000 0.947 44 T CA -0.586 61.569 62.100 0.091 0.000 1.141 44 T CB 0.984 69.891 68.868 0.065 0.000 0.891 44 T HN 0.164 nan 8.240 nan 0.000 0.533 45 G N 2.543 111.402 108.800 0.099 0.000 2.491 45 G HA2 0.447 4.237 3.960 -0.283 0.000 0.238 45 G HA3 0.447 4.237 3.960 -0.283 0.000 0.238 45 G C -0.318 174.616 174.900 0.058 0.000 1.277 45 G CA -0.626 44.526 45.100 0.088 0.000 0.851 45 G HN 0.796 nan 8.290 nan 0.000 0.573 46 I N 1.705 122.296 120.570 0.035 0.000 2.355 46 I HA 0.265 4.265 4.170 -0.283 0.000 0.288 46 I C -0.341 175.786 176.117 0.017 0.000 0.999 46 I CA -0.433 60.889 61.300 0.036 0.000 1.163 46 I CB 1.619 39.650 38.000 0.050 0.000 1.316 46 I HN 0.215 nan 8.210 nan 0.000 0.454 47 I N 6.207 126.804 120.570 0.046 0.000 2.312 47 I HA 0.259 4.259 4.170 -0.283 0.000 0.290 47 I C -0.455 175.700 176.117 0.063 0.000 1.008 47 I CA -0.108 61.231 61.300 0.065 0.000 1.226 47 I CB 1.011 39.092 38.000 0.134 0.000 1.371 47 I HN 0.531 nan 8.210 nan 0.000 0.468 48 C N 4.241 123.567 119.300 0.043 0.000 2.329 48 C HA 0.453 4.743 4.460 -0.283 0.000 0.329 48 C C 0.569 175.589 174.990 0.050 0.000 1.275 48 C CA -0.526 58.520 59.018 0.045 0.000 1.726 48 C CB 0.978 28.736 27.740 0.030 0.000 2.291 48 C HN 0.652 nan 8.230 nan 0.000 0.514 49 T N 5.311 119.903 114.554 0.063 0.000 2.728 49 T HA 0.320 4.501 4.350 -0.283 0.000 0.296 49 T C 0.160 174.905 174.700 0.076 0.000 0.940 49 T CA -0.203 61.939 62.100 0.070 0.000 1.013 49 T CB -0.024 68.894 68.868 0.083 0.000 0.912 49 T HN 0.329 nan 8.240 nan 0.000 0.484 50 I N 3.673 124.291 120.570 0.079 0.000 2.441 50 I HA 0.578 4.578 4.170 -0.283 0.000 0.287 50 I C 0.983 177.178 176.117 0.131 0.000 1.049 50 I CA -0.202 61.149 61.300 0.085 0.000 1.381 50 I CB 0.405 38.445 38.000 0.067 0.000 1.409 50 I HN 0.788 nan 8.210 nan 0.000 0.523 51 G N 6.664 115.535 108.800 0.118 0.000 2.846 51 G HA2 0.513 4.303 3.960 -0.283 0.000 0.299 51 G HA3 0.513 4.303 3.960 -0.283 0.000 0.299 51 G C -2.464 172.510 174.900 0.124 0.000 1.242 51 G CA -0.392 44.806 45.100 0.163 0.000 0.800 51 G HN 0.277 nan 8.290 nan 0.000 0.538 52 P HA -0.147 nan 4.420 nan 0.000 0.214 52 P C 2.132 179.460 177.300 0.048 0.000 1.169 52 P CA 2.792 65.947 63.100 0.091 0.000 0.908 52 P CB -0.140 31.598 31.700 0.063 0.000 0.791 53 A N -0.554 122.287 122.820 0.036 0.000 2.076 53 A HA -0.121 4.030 4.320 -0.283 0.000 0.220 53 A C 1.605 179.201 177.584 0.019 0.000 1.160 53 A CA 2.112 54.158 52.037 0.015 0.000 0.653 53 A CB -1.067 17.937 19.000 0.006 0.000 0.801 53 A HN 0.399 nan 8.150 nan 0.000 0.455 54 S N -2.774 112.945 115.700 0.032 0.000 3.025 54 S HA 0.354 4.655 4.470 -0.283 0.000 0.251 54 S C 0.625 175.238 174.600 0.023 0.000 0.954 54 S CA -0.377 57.840 58.200 0.028 0.000 1.092 54 S CB 0.016 63.237 63.200 0.035 0.000 1.079 54 S HN 0.479 nan 8.310 nan 0.000 0.543 55 R N 2.005 122.513 120.500 0.014 0.000 2.297 55 R HA 0.171 4.341 4.340 -0.283 0.000 0.197 55 R C -0.055 176.233 176.300 -0.019 0.000 0.943 55 R CA 0.411 56.503 56.100 -0.014 0.000 1.038 55 R CB 0.177 30.454 30.300 -0.038 0.000 0.957 55 R HN 0.570 nan 8.270 nan 0.000 0.484 56 S N -0.288 115.410 115.700 -0.004 0.000 2.548 56 S HA 0.062 4.362 4.470 -0.283 0.000 0.277 56 S C 1.493 176.096 174.600 0.005 0.000 1.315 56 S CA -0.745 57.453 58.200 -0.003 0.000 1.050 56 S CB 1.971 65.173 63.200 0.002 0.000 0.918 56 S HN -0.115 nan 8.310 nan 0.000 0.497 57 V N 2.128 122.043 119.914 0.001 0.000 2.370 57 V HA -0.261 3.690 4.120 -0.283 0.000 0.252 57 V C 2.719 178.822 176.094 0.015 0.000 1.068 57 V CA 2.439 64.743 62.300 0.007 0.000 1.061 57 V CB -1.016 30.805 31.823 -0.004 0.000 0.656 57 V HN 1.080 nan 8.190 nan 0.000 0.455 58 E N 0.060 120.266 120.200 0.010 0.000 2.031 58 E HA -0.232 3.948 4.350 -0.283 0.000 0.193 58 E C 2.184 178.803 176.600 0.032 0.000 0.994 58 E CA 2.061 58.471 56.400 0.017 0.000 0.800 58 E CB -0.276 29.430 29.700 0.010 0.000 0.752 58 E HN 0.611 nan 8.360 nan 0.000 0.447 59 T N 1.699 116.269 114.554 0.027 0.000 2.708 59 T HA -0.141 4.039 4.350 -0.283 0.000 0.266 59 T C 1.839 176.565 174.700 0.043 0.000 1.037 59 T CA 1.050 63.170 62.100 0.032 0.000 1.146 59 T CB -0.251 68.631 68.868 0.024 0.000 0.865 59 T HN 0.053 nan 8.240 nan 0.000 0.435 60 L N 1.591 122.839 121.223 0.043 0.000 2.013 60 L HA -0.116 4.054 4.340 -0.283 0.000 0.212 60 L C 2.356 179.281 176.870 0.092 0.000 1.073 60 L CA 1.734 56.607 54.840 0.055 0.000 0.753 60 L CB -0.784 41.304 42.059 0.048 0.000 0.890 60 L HN 0.253 nan 8.230 nan 0.000 0.432 61 K N -0.942 119.527 120.400 0.115 0.000 2.152 61 K HA -0.227 3.923 4.320 -0.283 0.000 0.206 61 K C 1.961 178.687 176.600 0.210 0.000 1.048 61 K CA 1.391 57.809 56.287 0.219 0.000 0.933 61 K CB -0.111 32.482 32.500 0.156 0.000 0.721 61 K HN 0.226 nan 8.250 nan 0.000 0.447 62 E N 0.598 120.869 120.200 0.118 0.000 2.216 62 E HA 0.026 4.206 4.350 -0.283 0.000 0.192 62 E C 1.808 178.436 176.600 0.047 0.000 0.988 62 E CA 0.698 57.148 56.400 0.083 0.000 0.834 62 E CB 0.104 29.840 29.700 0.060 0.000 0.772 62 E HN 0.201 nan 8.360 nan 0.000 0.479 63 M N -0.681 118.945 119.600 0.045 0.000 2.193 63 M HA -0.027 4.283 4.480 -0.283 0.000 0.265 63 M C 1.841 178.133 176.300 -0.013 0.000 1.071 63 M CA 0.968 56.279 55.300 0.017 0.000 1.140 63 M CB -0.044 32.571 32.600 0.025 0.000 1.369 63 M HN 0.138 nan 8.290 nan 0.000 0.423 64 I N 0.031 120.598 120.570 -0.005 0.000 2.179 64 I HA -0.327 3.673 4.170 -0.283 0.000 0.242 64 I C 2.291 178.321 176.117 -0.144 0.000 1.088 64 I CA 1.428 62.682 61.300 -0.077 0.000 1.357 64 I CB -0.327 37.642 38.000 -0.052 0.000 1.051 64 I HN 0.220 nan 8.210 nan 0.000 0.409 65 K N 0.370 120.698 120.400 -0.121 0.000 2.063 65 K HA -0.137 4.013 4.320 -0.283 0.000 0.208 65 K C 2.198 178.732 176.600 -0.111 0.000 1.048 65 K CA 1.639 57.847 56.287 -0.132 0.000 0.928 65 K CB -0.081 32.399 32.500 -0.033 0.000 0.713 65 K HN 0.139 nan 8.250 nan 0.000 0.442 66 S N -1.417 114.235 115.700 -0.081 0.000 2.453 66 S HA 0.000 4.301 4.470 -0.283 0.000 0.231 66 S C 1.302 175.808 174.600 -0.156 0.000 1.005 66 S CA 1.096 59.235 58.200 -0.102 0.000 0.949 66 S CB 0.454 63.625 63.200 -0.048 0.000 0.774 66 S HN 0.650 nan 8.310 nan 0.000 0.510 67 G N 0.027 108.758 108.800 -0.114 0.000 3.259 67 G HA2 -0.114 3.676 3.960 -0.283 0.000 0.217 67 G HA3 -0.114 3.676 3.960 -0.283 0.000 0.217 67 G C 0.172 175.044 174.900 -0.046 0.000 0.993 67 G CA -0.257 44.791 45.100 -0.088 0.000 0.836 67 G HN 0.321 nan 8.290 nan 0.000 0.514 68 M N 1.275 120.842 119.600 -0.055 0.000 2.235 68 M HA 0.135 4.445 4.480 -0.283 0.000 0.336 68 M C 0.962 177.176 176.300 -0.143 0.000 1.146 68 M CA 1.357 56.618 55.300 -0.066 0.000 1.018 68 M CB 0.191 32.764 32.600 -0.044 0.000 1.694 68 M HN 0.335 nan 8.290 nan 0.000 0.451 69 N N 1.795 120.375 118.700 -0.200 0.000 2.325 69 N HA 0.231 4.801 4.740 -0.283 0.000 0.220 69 N C -1.309 173.953 175.510 -0.413 0.000 1.176 69 N CA -0.292 52.473 53.050 -0.474 0.000 0.861 69 N CB 1.248 39.420 38.487 -0.526 0.000 1.230 69 N HN 0.367 nan 8.380 nan 0.000 0.479 70 V N 0.783 120.593 119.914 -0.174 0.000 2.808 70 V HA 0.699 4.649 4.120 -0.283 0.000 0.308 70 V C -1.258 174.815 176.094 -0.035 0.000 1.099 70 V CA -1.123 61.129 62.300 -0.081 0.000 0.920 70 V CB 1.790 33.608 31.823 -0.008 0.000 1.014 70 V HN 0.067 nan 8.190 nan 0.000 0.425 71 A N 4.498 127.300 122.820 -0.029 0.000 2.276 71 A HA 0.820 4.971 4.320 -0.283 0.000 0.316 71 A C -0.171 177.390 177.584 -0.039 0.000 1.229 71 A CA -0.566 51.462 52.037 -0.015 0.000 0.851 71 A CB 0.704 19.705 19.000 0.001 0.000 1.165 71 A HN 0.846 nan 8.150 nan 0.000 0.513 72 R N 2.918 123.400 120.500 -0.030 0.000 2.460 72 R HA 0.640 4.810 4.340 -0.283 0.000 0.303 72 R C -1.445 174.844 176.300 -0.018 0.000 0.968 72 R CA -0.587 55.461 56.100 -0.087 0.000 0.889 72 R CB 0.929 31.168 30.300 -0.102 0.000 1.123 72 R HN 0.654 nan 8.270 nan 0.000 0.455 73 M N 3.994 123.576 119.600 -0.031 0.000 2.103 73 M HA 0.193 4.503 4.480 -0.283 0.000 0.350 73 M C -0.373 175.986 176.300 0.098 0.000 1.100 73 M CA -0.410 54.920 55.300 0.050 0.000 1.042 73 M CB 1.032 33.703 32.600 0.120 0.000 1.368 73 M HN 0.427 nan 8.290 nan 0.000 0.404 74 N N 2.515 121.274 118.700 0.098 0.000 2.410 74 N HA -0.004 4.566 4.740 -0.283 0.000 0.281 74 N C -0.118 175.475 175.510 0.138 0.000 1.241 74 N CA 0.299 53.419 53.050 0.117 0.000 0.998 74 N CB 0.057 38.599 38.487 0.090 0.000 1.376 74 N HN 0.454 nan 8.380 nan 0.000 0.490 75 F N 1.119 120.999 119.950 -0.116 0.000 2.724 75 F HA -0.022 4.335 4.527 -0.284 0.000 0.297 75 F C 2.213 178.019 175.800 0.010 0.000 1.200 75 F CA 0.276 58.251 58.000 -0.041 0.000 1.468 75 F CB -0.409 38.544 39.000 -0.078 0.000 1.116 75 F HN 0.420 nan 8.300 nan 0.000 0.599 76 S N -1.732 113.980 115.700 0.020 0.000 2.507 76 S HA -0.056 4.244 4.470 -0.283 0.000 0.235 76 S C 0.662 175.123 174.600 -0.232 0.000 0.988 76 S CA 0.684 58.785 58.200 -0.164 0.000 0.944 76 S CB -0.274 62.695 63.200 -0.385 0.000 0.762 76 S HN 0.489 nan 8.310 nan 0.000 0.526 77 H N -1.955 117.147 119.070 0.053 0.000 3.218 77 H HA 0.543 4.929 4.556 -0.283 0.000 0.303 77 H C 0.713 175.995 175.328 -0.077 0.000 1.605 77 H CA -0.802 55.232 56.048 -0.024 0.000 1.298 77 H CB 0.637 30.368 29.762 -0.052 0.000 1.856 77 H HN 0.247 nan 8.280 nan 0.000 0.656 78 G N 0.208 108.948 108.800 -0.100 0.000 2.990 78 G HA2 -0.222 3.568 3.960 -0.283 0.000 0.424 78 G HA3 -0.222 3.568 3.960 -0.283 0.000 0.424 78 G C 0.217 174.957 174.900 -0.266 0.000 1.484 78 G CA 0.354 45.196 45.100 -0.431 0.000 0.986 78 G HN 0.704 nan 8.290 nan 0.000 0.557 79 T N -3.016 111.375 114.554 -0.270 0.000 2.923 79 T HA 0.529 4.709 4.350 -0.283 0.000 0.281 79 T C 1.486 176.149 174.700 -0.062 0.000 0.995 79 T CA 0.548 62.568 62.100 -0.134 0.000 0.985 79 T CB 1.148 69.949 68.868 -0.111 0.000 1.114 79 T HN 0.636 nan 8.240 nan 0.000 0.548 80 H N -0.082 118.862 119.070 -0.209 0.000 2.421 80 H HA -0.049 4.338 4.556 -0.282 0.000 0.298 80 H C 2.129 177.446 175.328 -0.019 0.000 1.087 80 H CA 1.394 57.254 56.048 -0.315 0.000 1.330 80 H CB 0.363 29.838 29.762 -0.478 0.000 1.388 80 H HN 0.701 nan 8.280 nan 0.000 0.526 81 E N 0.578 120.860 120.200 0.137 0.000 2.049 81 E HA -0.240 3.940 4.350 -0.283 0.000 0.198 81 E C 1.963 178.632 176.600 0.115 0.000 1.007 81 E CA 1.283 57.762 56.400 0.132 0.000 0.809 81 E CB -0.291 29.456 29.700 0.079 0.000 0.749 81 E HN 0.445 nan 8.360 nan 0.000 0.450 82 Y N 1.715 121.946 120.300 -0.114 0.000 2.014 82 Y HA -0.329 4.052 4.550 -0.282 0.000 0.270 82 Y C 2.528 178.347 175.900 -0.135 0.000 1.145 82 Y CA 2.190 60.168 58.100 -0.203 0.000 1.106 82 Y CB -0.605 37.595 38.460 -0.433 0.000 0.968 82 Y HN 0.175 nan 8.280 nan 0.000 0.484 83 H N -0.430 118.673 119.070 0.055 0.000 2.265 83 H HA -0.223 4.163 4.556 -0.283 0.000 0.293 83 H C 2.356 177.765 175.328 0.136 0.000 1.089 83 H CA 1.585 57.650 56.048 0.028 0.000 1.244 83 H CB -1.234 28.476 29.762 -0.087 0.000 1.355 83 H HN 0.498 nan 8.280 nan 0.000 0.485 84 A N 0.686 123.752 122.820 0.410 0.000 2.032 84 A HA -0.229 3.921 4.320 -0.283 0.000 0.221 84 A C 2.392 180.062 177.584 0.143 0.000 1.165 84 A CA 1.999 54.240 52.037 0.340 0.000 0.645 84 A CB -0.405 18.826 19.000 0.385 0.000 0.807 84 A HN 0.574 nan 8.150 nan 0.000 0.453 85 E N -1.129 119.105 120.200 0.057 0.000 2.086 85 E HA -0.091 4.089 4.350 -0.283 0.000 0.190 85 E C 1.924 178.482 176.600 -0.070 0.000 0.975 85 E CA 1.223 57.608 56.400 -0.025 0.000 0.813 85 E CB 0.013 29.667 29.700 -0.076 0.000 0.768 85 E HN 0.579 nan 8.360 nan 0.000 0.457 86 T N 1.824 116.295 114.554 -0.139 0.000 2.788 86 T HA -0.126 4.055 4.350 -0.283 0.000 0.268 86 T C 1.930 176.628 174.700 -0.004 0.000 1.044 86 T CA 1.024 63.050 62.100 -0.123 0.000 1.139 86 T CB -0.123 68.664 68.868 -0.134 0.000 0.867 86 T HN 0.177 nan 8.240 nan 0.000 0.454 87 I N 0.752 121.357 120.570 0.058 0.000 2.142 87 I HA -0.188 3.812 4.170 -0.283 0.000 0.240 87 I C 2.693 178.833 176.117 0.038 0.000 1.078 87 I CA 1.370 62.711 61.300 0.068 0.000 1.343 87 I CB -0.421 37.644 38.000 0.107 0.000 1.046 87 I HN 0.199 nan 8.210 nan 0.000 0.405 88 K N 1.050 121.469 120.400 0.031 0.000 2.127 88 K HA -0.229 3.921 4.320 -0.283 0.000 0.208 88 K C 1.704 178.313 176.600 0.015 0.000 1.047 88 K CA 1.994 58.293 56.287 0.019 0.000 0.927 88 K CB -0.216 32.293 32.500 0.014 0.000 0.716 88 K HN 0.461 nan 8.250 nan 0.000 0.450 89 N N -0.498 118.205 118.700 0.006 0.000 2.331 89 N HA -0.105 4.466 4.740 -0.283 0.000 0.180 89 N C 1.561 177.084 175.510 0.023 0.000 1.019 89 N CA 0.468 53.521 53.050 0.005 0.000 0.881 89 N CB 0.251 38.731 38.487 -0.011 0.000 0.972 89 N HN -0.053 nan 8.380 nan 0.000 0.435 90 V N 1.196 121.128 119.914 0.029 0.000 2.407 90 V HA -0.107 3.844 4.120 -0.283 0.000 0.245 90 V C 2.127 178.258 176.094 0.061 0.000 1.041 90 V CA 1.408 63.734 62.300 0.043 0.000 1.040 90 V CB -0.315 31.531 31.823 0.038 0.000 0.671 90 V HN 0.206 nan 8.190 nan 0.000 0.455 91 R N -0.476 120.056 120.500 0.054 0.000 2.148 91 R HA -0.111 4.060 4.340 -0.283 0.000 0.227 91 R C 2.330 178.672 176.300 0.070 0.000 1.103 91 R CA 1.706 57.846 56.100 0.068 0.000 0.983 91 R CB -0.437 29.893 30.300 0.049 0.000 0.874 91 R HN 0.510 nan 8.270 nan 0.000 0.451 92 T N 0.691 115.273 114.554 0.047 0.000 2.612 92 T HA -0.137 4.044 4.350 -0.283 0.000 0.259 92 T C 1.949 176.676 174.700 0.044 0.000 1.065 92 T CA 1.429 63.549 62.100 0.033 0.000 1.167 92 T CB -0.430 68.444 68.868 0.010 0.000 0.863 92 T HN 0.356 nan 8.240 nan 0.000 0.407 93 A N 1.377 124.228 122.820 0.052 0.000 1.915 93 A HA -0.261 3.889 4.320 -0.283 0.000 0.220 93 A C 2.521 180.222 177.584 0.195 0.000 1.198 93 A CA 2.710 54.797 52.037 0.082 0.000 0.647 93 A CB -1.649 17.419 19.000 0.113 0.000 0.825 93 A HN 0.521 nan 8.150 nan 0.000 0.456 94 T N 0.049 114.737 114.554 0.223 0.000 2.624 94 T HA -0.158 4.022 4.350 -0.283 0.000 0.268 94 T C 1.626 176.616 174.700 0.484 0.000 1.041 94 T CA 1.694 63.979 62.100 0.308 0.000 1.159 94 T CB -0.320 68.671 68.868 0.205 0.000 0.863 94 T HN 0.576 nan 8.240 nan 0.000 0.434 95 E N 1.121 121.513 120.200 0.321 0.000 2.482 95 E HA 0.010 4.190 4.350 -0.283 0.000 0.196 95 E C 2.330 178.993 176.600 0.105 0.000 1.047 95 E CA 0.392 56.944 56.400 0.254 0.000 0.869 95 E CB -0.371 29.403 29.700 0.123 0.000 0.836 95 E HN 0.573 nan 8.360 nan 0.000 0.520 96 S N -0.104 115.584 115.700 -0.020 0.000 2.469 96 S HA -0.096 4.205 4.470 -0.283 0.000 0.238 96 S C 1.274 175.631 174.600 -0.405 0.000 0.998 96 S CA 0.553 58.576 58.200 -0.295 0.000 0.957 96 S CB -0.268 62.630 63.200 -0.502 0.000 0.764 96 S HN 0.153 nan 8.310 nan 0.000 0.514 97 F N 0.663 120.714 119.950 0.167 0.000 2.678 97 F HA 0.576 4.948 4.527 -0.257 0.000 0.305 97 F C 2.168 178.097 175.800 0.215 0.000 1.090 97 F CA -0.130 57.984 58.000 0.190 0.000 1.272 97 F CB -0.248 38.882 39.000 0.217 0.000 1.060 97 F HN 0.251 nan 8.300 nan 0.000 0.576 98 A N 0.194 123.167 122.820 0.256 0.000 2.178 98 A HA -0.148 4.002 4.320 -0.283 0.000 0.218 98 A C 2.378 179.946 177.584 -0.027 0.000 1.157 98 A CA 1.560 53.561 52.037 -0.059 0.000 0.689 98 A CB -0.899 17.941 19.000 -0.267 0.000 0.787 98 A HN 0.386 nan 8.150 nan 0.000 0.465 99 S N -0.337 115.383 115.700 0.034 0.000 2.359 99 S HA -0.154 4.146 4.470 -0.283 0.000 0.224 99 S C 0.682 175.305 174.600 0.038 0.000 1.035 99 S CA 1.258 59.469 58.200 0.020 0.000 1.018 99 S CB -0.308 62.906 63.200 0.022 0.000 0.876 99 S HN 0.438 nan 8.310 nan 0.000 0.448 100 D N 2.439 122.893 120.400 0.091 0.000 2.412 100 D HA 0.401 4.871 4.640 -0.283 0.000 0.224 100 D C -1.985 174.391 176.300 0.126 0.000 1.093 100 D CA -2.462 51.596 54.000 0.096 0.000 0.850 100 D CB 1.806 42.673 40.800 0.111 0.000 1.046 100 D HN 0.100 nan 8.370 nan 0.000 0.507 101 P HA -0.037 nan 4.420 nan 0.000 0.225 101 P C 1.322 178.700 177.300 0.130 0.000 1.148 101 P CA 0.503 63.659 63.100 0.095 0.000 0.779 101 P CB 0.547 32.273 31.700 0.044 0.000 0.780 102 I N -1.721 118.908 120.570 0.098 0.000 3.226 102 I HA -0.005 3.996 4.170 -0.283 0.000 0.277 102 I C 1.935 178.100 176.117 0.081 0.000 1.243 102 I CA 0.871 62.215 61.300 0.073 0.000 1.459 102 I CB -0.161 37.855 38.000 0.027 0.000 1.093 102 I HN -0.174 nan 8.210 nan 0.000 0.453 103 L N -1.417 119.879 121.223 0.122 0.000 2.664 103 L HA 0.140 4.310 4.340 -0.283 0.000 0.233 103 L C 0.234 177.192 176.870 0.147 0.000 1.113 103 L CA -0.294 54.611 54.840 0.107 0.000 0.896 103 L CB -0.129 42.007 42.059 0.128 0.000 1.163 103 L HN 0.082 nan 8.230 nan 0.000 0.497 104 Y N 2.329 122.671 120.300 0.070 0.000 2.425 104 Y HA 0.268 4.647 4.550 -0.284 0.000 0.331 104 Y C 0.124 176.034 175.900 0.017 0.000 1.157 104 Y CA -0.242 57.906 58.100 0.080 0.000 1.372 104 Y CB 0.426 38.946 38.460 0.101 0.000 1.253 104 Y HN -0.032 nan 8.280 nan 0.000 0.536 105 R N 7.096 127.161 120.500 -0.725 0.000 2.483 105 R HA 0.361 4.531 4.340 -0.283 0.000 0.303 105 R C -2.724 173.114 176.300 -0.770 0.000 0.987 105 R CA -1.993 53.742 56.100 -0.607 0.000 0.881 105 R CB 1.456 31.527 30.300 -0.381 0.000 1.177 105 R HN 0.480 nan 8.270 nan 0.000 0.451 106 P HA 0.079 nan 4.420 nan 0.000 0.271 106 P C -0.742 176.560 177.300 0.003 0.000 1.216 106 P CA -0.221 62.739 63.100 -0.233 0.000 0.776 106 P CB 0.910 32.586 31.700 -0.040 0.000 0.881 107 V N 1.917 121.842 119.914 0.017 0.000 2.604 107 V HA 0.669 4.619 4.120 -0.283 0.000 0.305 107 V C 0.214 176.343 176.094 0.059 0.000 1.043 107 V CA -0.854 61.442 62.300 -0.007 0.000 0.888 107 V CB 1.806 33.609 31.823 -0.032 0.000 0.995 107 V HN 0.685 nan 8.190 nan 0.000 0.429 108 A N 3.743 126.584 122.820 0.034 0.000 2.306 108 A HA 0.883 5.034 4.320 -0.283 0.000 0.330 108 A C -0.757 176.838 177.584 0.018 0.000 1.146 108 A CA -0.563 51.517 52.037 0.071 0.000 0.827 108 A CB 1.491 20.573 19.000 0.136 0.000 1.178 108 A HN 0.711 nan 8.150 nan 0.000 0.490 109 V N 1.071 120.992 119.914 0.012 0.000 2.409 109 V HA 0.662 4.613 4.120 -0.283 0.000 0.291 109 V C 0.296 176.342 176.094 -0.080 0.000 1.020 109 V CA -0.172 62.113 62.300 -0.026 0.000 0.848 109 V CB 1.027 32.844 31.823 -0.010 0.000 0.990 109 V HN 1.209 nan 8.190 nan 0.000 0.430 110 A N 5.141 127.857 122.820 -0.173 0.000 2.365 110 A HA 0.879 5.029 4.320 -0.283 0.000 0.318 110 A C -1.050 176.305 177.584 -0.380 0.000 1.091 110 A CA -0.604 51.222 52.037 -0.351 0.000 0.763 110 A CB 1.490 20.068 19.000 -0.702 0.000 1.248 110 A HN 0.866 nan 8.150 nan 0.000 0.442 111 L N 1.996 122.983 121.223 -0.393 0.000 2.287 111 L HA 0.453 4.623 4.340 -0.283 0.000 0.287 111 L C -1.124 175.521 176.870 -0.376 0.000 1.022 111 L CA -0.519 54.072 54.840 -0.414 0.000 0.814 111 L CB 1.137 42.903 42.059 -0.489 0.000 1.217 111 L HN 0.712 nan 8.230 nan 0.000 0.420 112 D N 3.386 123.635 120.400 -0.253 0.000 2.414 112 D HA 0.194 4.664 4.640 -0.283 0.000 0.232 112 D C -0.463 175.842 176.300 0.010 0.000 1.070 112 D CA -0.156 53.792 54.000 -0.086 0.000 0.839 112 D CB 1.686 42.461 40.800 -0.042 0.000 1.079 112 D HN 0.383 nan 8.370 nan 0.000 0.521 113 T N 2.837 117.401 114.554 0.016 0.000 2.919 113 T HA 0.016 4.196 4.350 -0.283 0.000 0.302 113 T C 1.454 176.198 174.700 0.074 0.000 1.031 113 T CA -0.087 62.038 62.100 0.041 0.000 1.127 113 T CB 1.235 70.122 68.868 0.032 0.000 0.952 113 T HN 0.403 nan 8.240 nan 0.000 0.540 114 K N 2.489 122.942 120.400 0.088 0.000 2.057 114 K HA 0.059 4.209 4.320 -0.283 0.000 0.206 114 K C 0.959 177.577 176.600 0.030 0.000 1.050 114 K CA 1.085 57.403 56.287 0.051 0.000 0.935 114 K CB -0.515 32.021 32.500 0.059 0.000 0.715 114 K HN 0.943 nan 8.250 nan 0.000 0.439 115 G N 1.081 109.912 108.800 0.051 0.000 2.755 115 G HA2 -0.174 3.617 3.960 -0.283 0.000 0.686 115 G HA3 -0.174 3.617 3.960 -0.283 0.000 0.686 115 G C -2.757 172.156 174.900 0.021 0.000 1.427 115 G CA -0.485 44.650 45.100 0.059 0.000 0.873 115 G HN 0.206 nan 8.290 nan 0.000 0.580 116 P HA 0.394 nan 4.420 nan 0.000 0.271 116 P C -0.012 177.208 177.300 -0.134 0.000 1.216 116 P CA 0.124 63.227 63.100 0.005 0.000 0.776 116 P CB 1.024 32.780 31.700 0.093 0.000 0.881 117 E N 1.708 121.833 120.200 -0.125 0.000 2.450 117 E HA 0.749 4.929 4.350 -0.283 0.000 0.272 117 E C -0.895 175.616 176.600 -0.148 0.000 0.967 117 E CA -0.997 55.293 56.400 -0.184 0.000 0.818 117 E CB 1.337 30.947 29.700 -0.150 0.000 1.401 117 E HN 0.189 nan 8.360 nan 0.000 0.450 118 I N 0.840 121.318 120.570 -0.154 0.000 2.466 118 I HA 0.482 4.483 4.170 -0.283 0.000 0.289 118 I C -0.520 175.558 176.117 -0.065 0.000 1.026 118 I CA -1.027 60.205 61.300 -0.114 0.000 1.078 118 I CB 1.271 39.183 38.000 -0.147 0.000 1.249 118 I HN 0.291 nan 8.210 nan 0.000 0.429 119 R N 2.813 123.287 120.500 -0.044 0.000 2.919 119 R HA 0.684 4.855 4.340 -0.283 0.000 0.260 119 R C -0.259 176.041 176.300 0.000 0.000 1.067 119 R CA -0.745 55.354 56.100 -0.001 0.000 1.003 119 R CB 1.901 32.226 30.300 0.042 0.000 1.192 119 R HN 0.701 nan 8.270 nan 0.000 0.488 120 T N -2.284 112.312 114.554 0.070 0.000 2.893 120 T HA 0.690 4.870 4.350 -0.283 0.000 0.279 120 T C 0.729 175.604 174.700 0.293 0.000 0.991 120 T CA -0.619 61.558 62.100 0.129 0.000 0.950 120 T CB 1.416 70.353 68.868 0.114 0.000 1.223 120 T HN 0.507 nan 8.240 nan 0.000 0.585 121 G N -0.527 108.521 108.800 0.414 0.000 2.671 121 G HA2 0.556 4.346 3.960 -0.283 0.000 0.275 121 G HA3 0.556 4.346 3.960 -0.283 0.000 0.275 121 G C -0.900 174.127 174.900 0.211 0.000 1.368 121 G CA -0.826 44.549 45.100 0.458 0.000 1.044 121 G HN 0.594 nan 8.290 nan 0.000 0.543 122 L N 0.151 121.446 121.223 0.119 0.000 2.436 122 L HA 0.377 4.547 4.340 -0.283 0.000 0.265 122 L C 0.380 177.294 176.870 0.074 0.000 1.168 122 L CA -0.636 54.247 54.840 0.072 0.000 0.815 122 L CB 1.144 43.217 42.059 0.024 0.000 1.109 122 L HN 0.242 nan 8.230 nan 0.000 0.462 123 I N 4.670 125.274 120.570 0.056 0.000 2.297 123 I HA 0.088 4.088 4.170 -0.283 0.000 0.291 123 I C 0.602 176.734 176.117 0.026 0.000 1.033 123 I CA -0.274 61.054 61.300 0.047 0.000 1.253 123 I CB 0.103 38.125 38.000 0.036 0.000 1.396 123 I HN 0.661 nan 8.210 nan 0.000 0.476 124 K N 4.651 125.069 120.400 0.029 0.000 3.069 124 K HA -0.262 3.888 4.320 -0.283 0.000 0.267 124 K C 1.041 177.641 176.600 0.001 0.000 1.082 124 K CA 0.509 56.803 56.287 0.013 0.000 0.782 124 K CB -1.403 31.098 32.500 0.002 0.000 1.230 124 K HN 1.132 nan 8.250 nan 0.000 0.488 125 G N -0.310 108.490 108.800 -0.000 0.000 2.674 125 G HA2 -0.420 3.370 3.960 -0.283 0.000 0.236 125 G HA3 -0.420 3.370 3.960 -0.283 0.000 0.236 125 G C 0.197 175.091 174.900 -0.010 0.000 1.178 125 G CA 0.545 45.636 45.100 -0.014 0.000 0.721 125 G HN 0.508 nan 8.290 nan 0.000 0.515 126 S N 1.784 117.480 115.700 -0.006 0.000 2.455 126 S HA 0.483 4.783 4.470 -0.283 0.000 0.278 126 S C 1.744 176.345 174.600 0.001 0.000 1.216 126 S CA 0.845 59.041 58.200 -0.006 0.000 1.055 126 S CB 0.794 63.988 63.200 -0.009 0.000 0.939 126 S HN 1.324 nan 8.310 nan 0.000 0.494 127 G N 3.430 112.232 108.800 0.003 0.000 2.475 127 G HA2 -0.179 3.611 3.960 -0.283 0.000 0.220 127 G HA3 -0.179 3.611 3.960 -0.283 0.000 0.220 127 G C 1.106 176.012 174.900 0.010 0.000 1.125 127 G CA 1.318 46.424 45.100 0.010 0.000 0.755 127 G HN 0.703 nan 8.290 nan 0.000 0.565 128 T N 0.884 115.440 114.554 0.002 0.000 3.129 128 T HA 0.488 4.668 4.350 -0.283 0.000 0.251 128 T C 1.296 175.993 174.700 -0.005 0.000 1.117 128 T CA 0.247 62.347 62.100 0.000 0.000 1.034 128 T CB 0.178 69.043 68.868 -0.003 0.000 0.968 128 T HN 0.440 nan 8.240 nan 0.000 0.526 129 A N 1.945 124.761 122.820 -0.006 0.000 2.520 129 A HA 0.315 4.466 4.320 -0.283 0.000 0.245 129 A C 0.221 177.792 177.584 -0.022 0.000 1.072 129 A CA -0.088 51.939 52.037 -0.017 0.000 0.761 129 A CB 0.036 19.029 19.000 -0.012 0.000 1.004 129 A HN 0.428 nan 8.150 nan 0.000 0.499 130 E N 2.433 122.599 120.200 -0.056 0.000 2.216 130 E HA 0.477 4.658 4.350 -0.283 0.000 0.260 130 E C -1.212 175.292 176.600 -0.159 0.000 0.880 130 E CA -0.469 55.879 56.400 -0.088 0.000 0.765 130 E CB 1.610 31.247 29.700 -0.106 0.000 1.174 130 E HN 0.512 nan 8.360 nan 0.000 0.417 131 V N 3.477 123.324 119.914 -0.112 0.000 2.997 131 V HA 0.289 4.239 4.120 -0.283 0.000 0.311 131 V C -0.392 175.598 176.094 -0.173 0.000 1.066 131 V CA -0.306 61.922 62.300 -0.120 0.000 1.039 131 V CB 1.803 33.607 31.823 -0.033 0.000 1.081 131 V HN 0.756 nan 8.190 nan 0.000 0.467 132 E N 3.720 123.842 120.200 -0.130 0.000 2.113 132 E HA 0.393 4.574 4.350 -0.283 0.000 0.273 132 E C -1.295 175.366 176.600 0.102 0.000 0.924 132 E CA -0.481 55.910 56.400 -0.015 0.000 0.764 132 E CB 1.030 30.724 29.700 -0.010 0.000 1.104 132 E HN 0.562 nan 8.360 nan 0.000 0.406 133 L N 3.993 125.322 121.223 0.177 0.000 2.334 133 L HA 0.484 4.655 4.340 -0.283 0.000 0.277 133 L C 0.532 177.474 176.870 0.120 0.000 1.075 133 L CA -0.475 54.438 54.840 0.122 0.000 0.804 133 L CB 1.069 43.192 42.059 0.106 0.000 1.174 133 L HN 0.401 nan 8.230 nan 0.000 0.438 134 K N 1.663 122.113 120.400 0.082 0.000 2.378 134 K HA 0.423 4.574 4.320 -0.283 0.000 0.244 134 K C -0.886 175.743 176.600 0.049 0.000 1.039 134 K CA -1.036 55.292 56.287 0.069 0.000 0.863 134 K CB 2.622 35.161 32.500 0.064 0.000 1.326 134 K HN 0.407 nan 8.250 nan 0.000 0.460 135 K N -0.233 120.189 120.400 0.038 0.000 2.218 135 K HA 0.171 4.321 4.320 -0.283 0.000 0.276 135 K C 0.603 177.220 176.600 0.029 0.000 1.022 135 K CA 1.151 57.456 56.287 0.030 0.000 0.946 135 K CB 0.651 33.164 32.500 0.022 0.000 1.000 135 K HN 0.788 nan 8.250 nan 0.000 0.468 136 G N 1.872 110.688 108.800 0.028 0.000 2.234 136 G HA2 -0.348 3.442 3.960 -0.283 0.000 0.260 136 G HA3 -0.348 3.442 3.960 -0.283 0.000 0.260 136 G C 0.479 175.396 174.900 0.028 0.000 0.987 136 G CA 0.355 45.471 45.100 0.026 0.000 0.625 136 G HN 0.909 nan 8.290 nan 0.000 0.532 137 A N -0.660 122.179 122.820 0.032 0.000 2.141 137 A HA 0.571 4.721 4.320 -0.283 0.000 0.311 137 A C 0.781 178.384 177.584 0.032 0.000 1.377 137 A CA 1.834 53.890 52.037 0.032 0.000 0.923 137 A CB -0.010 19.012 19.000 0.036 0.000 1.158 137 A HN 1.198 nan 8.150 nan 0.000 0.520 138 T N -0.567 114.006 114.554 0.032 0.000 3.237 138 T HA 0.498 4.678 4.350 -0.283 0.000 0.319 138 T C -1.508 173.212 174.700 0.033 0.000 1.037 138 T CA -0.160 61.960 62.100 0.034 0.000 1.048 138 T CB 0.965 69.852 68.868 0.032 0.000 1.081 138 T HN 0.441 nan 8.240 nan 0.000 0.455 139 L N 3.983 125.228 121.223 0.036 0.000 2.388 139 L HA 0.447 4.618 4.340 -0.283 0.000 0.267 139 L C 0.057 176.949 176.870 0.036 0.000 0.995 139 L CA -0.539 54.320 54.840 0.032 0.000 0.864 139 L CB 1.300 43.381 42.059 0.037 0.000 1.216 139 L HN 0.526 nan 8.230 nan 0.000 0.430 140 K N 5.822 126.237 120.400 0.024 0.000 2.262 140 K HA 0.255 4.405 4.320 -0.283 0.000 0.288 140 K C -0.297 176.312 176.600 0.014 0.000 1.090 140 K CA -0.410 55.908 56.287 0.052 0.000 0.918 140 K CB 0.625 33.156 32.500 0.052 0.000 1.139 140 K HN 0.568 nan 8.250 nan 0.000 0.462 141 I N 3.189 123.785 120.570 0.044 0.000 2.428 141 I HA 0.244 4.244 4.170 -0.283 0.000 0.289 141 I C -0.993 175.152 176.117 0.048 0.000 1.019 141 I CA 0.383 61.696 61.300 0.022 0.000 1.351 141 I CB 1.451 39.459 38.000 0.014 0.000 1.412 141 I HN 0.772 nan 8.210 nan 0.000 0.513 142 T N 6.424 120.996 114.554 0.029 0.000 2.906 142 T HA 0.529 4.709 4.350 -0.283 0.000 0.295 142 T C 0.457 175.233 174.700 0.127 0.000 1.075 142 T CA -0.651 61.502 62.100 0.088 0.000 1.005 142 T CB 1.295 70.181 68.868 0.031 0.000 1.136 142 T HN 0.631 nan 8.240 nan 0.000 0.498 143 L N 1.801 123.115 121.223 0.151 0.000 2.741 143 L HA 0.363 4.533 4.340 -0.283 0.000 0.237 143 L C 0.329 177.485 176.870 0.478 0.000 1.178 143 L CA -0.161 54.764 54.840 0.142 0.000 0.973 143 L CB 0.196 42.276 42.059 0.035 0.000 1.255 143 L HN 0.517 nan 8.230 nan 0.000 0.498 144 D N 0.633 121.363 120.400 0.550 0.000 2.336 144 D HA 0.006 4.476 4.640 -0.283 0.000 0.249 144 D C 1.105 177.615 176.300 0.350 0.000 1.213 144 D CA 0.135 54.414 54.000 0.464 0.000 0.870 144 D CB 0.627 41.707 40.800 0.466 0.000 1.076 144 D HN 0.030 nan 8.370 nan 0.000 0.483 145 N N 3.025 121.836 118.700 0.184 0.000 2.322 145 N HA -0.233 4.338 4.740 -0.283 0.000 0.189 145 N C 1.440 176.758 175.510 -0.321 0.000 1.012 145 N CA 0.945 53.871 53.050 -0.206 0.000 0.880 145 N CB 0.109 38.546 38.487 -0.083 0.000 0.967 145 N HN 0.532 nan 8.380 nan 0.000 0.439 146 A N 1.063 123.781 122.820 -0.170 0.000 1.849 146 A HA -0.201 3.949 4.320 -0.283 0.000 0.217 146 A C 1.699 179.069 177.584 -0.356 0.000 1.202 146 A CA 1.428 53.294 52.037 -0.284 0.000 0.629 146 A CB -1.271 17.506 19.000 -0.371 0.000 0.834 146 A HN 0.362 nan 8.150 nan 0.000 0.447 147 Y N -0.398 119.813 120.300 -0.147 0.000 2.569 147 Y HA -0.141 4.239 4.550 -0.283 0.000 0.293 147 Y C 2.319 178.070 175.900 -0.249 0.000 1.144 147 Y CA 0.902 58.937 58.100 -0.108 0.000 1.321 147 Y CB -0.602 37.891 38.460 0.054 0.000 0.982 147 Y HN 0.417 nan 8.280 nan 0.000 0.558 148 M N 0.421 119.677 119.600 -0.574 0.000 2.252 148 M HA -0.340 3.970 4.480 -0.283 0.000 0.255 148 M C 0.638 176.705 176.300 -0.387 0.000 1.085 148 M CA 2.096 56.786 55.300 -1.018 0.000 1.059 148 M CB -0.068 31.705 32.600 -1.377 0.000 1.375 148 M HN 0.337 nan 8.290 nan 0.000 0.409 149 E N -0.711 119.357 120.200 -0.220 0.000 2.758 149 E HA 0.163 4.343 4.350 -0.283 0.000 0.215 149 E C -0.498 176.080 176.600 -0.037 0.000 0.985 149 E CA -0.042 56.295 56.400 -0.104 0.000 1.102 149 E CB 0.705 30.335 29.700 -0.117 0.000 1.042 149 E HN 0.371 nan 8.360 nan 0.000 0.480 150 K N 0.338 120.742 120.400 0.006 0.000 3.320 150 K HA 0.251 4.401 4.320 -0.283 0.000 0.194 150 K C -1.017 175.666 176.600 0.138 0.000 1.085 150 K CA -0.301 56.017 56.287 0.051 0.000 0.901 150 K CB 0.551 33.061 32.500 0.017 0.000 0.765 150 K HN 0.007 nan 8.250 nan 0.000 0.480 151 C N 3.317 122.699 119.300 0.137 0.000 2.663 151 C HA 0.041 4.331 4.460 -0.283 0.000 0.379 151 C C 0.741 175.796 174.990 0.107 0.000 1.255 151 C CA -0.731 58.383 59.018 0.160 0.000 1.503 151 C CB -2.095 25.751 27.740 0.176 0.000 2.187 151 C HN 0.590 nan 8.230 nan 0.000 0.580 152 D N 1.476 121.938 120.400 0.103 0.000 2.387 152 D HA 0.161 4.631 4.640 -0.283 0.000 0.255 152 D C 1.245 177.574 176.300 0.048 0.000 1.081 152 D CA -0.775 53.265 54.000 0.067 0.000 0.994 152 D CB 0.459 41.299 40.800 0.067 0.000 1.127 152 D HN 0.588 nan 8.370 nan 0.000 0.513 153 E N 0.342 120.562 120.200 0.033 0.000 2.492 153 E HA -0.278 3.903 4.350 -0.283 0.000 0.204 153 E C -0.041 176.576 176.600 0.028 0.000 1.073 153 E CA 1.188 57.605 56.400 0.029 0.000 0.887 153 E CB -0.589 29.122 29.700 0.018 0.000 0.813 153 E HN 0.607 nan 8.360 nan 0.000 0.562 154 N N -0.490 118.225 118.700 0.025 0.000 2.564 154 N HA 0.181 4.752 4.740 -0.283 0.000 0.202 154 N C -0.106 175.397 175.510 -0.011 0.000 1.052 154 N CA -0.175 52.883 53.050 0.013 0.000 0.872 154 N CB 0.490 38.985 38.487 0.014 0.000 1.303 154 N HN -0.014 nan 8.380 nan 0.000 0.440 155 I N 0.818 121.374 120.570 -0.023 0.000 2.648 155 I HA 0.415 4.415 4.170 -0.283 0.000 0.304 155 I C -0.713 175.392 176.117 -0.021 0.000 1.009 155 I CA -0.601 60.637 61.300 -0.103 0.000 1.114 155 I CB 1.933 39.747 38.000 -0.311 0.000 1.293 155 I HN -0.038 nan 8.210 nan 0.000 0.449 156 L N 2.741 123.952 121.223 -0.021 0.000 2.434 156 L HA 0.484 4.654 4.340 -0.283 0.000 0.260 156 L C -2.019 174.952 176.870 0.168 0.000 0.983 156 L CA -0.609 54.281 54.840 0.083 0.000 0.820 156 L CB 2.519 44.615 42.059 0.062 0.000 1.361 156 L HN 0.724 nan 8.230 nan 0.000 0.410 157 W N 4.362 125.686 121.300 0.040 0.000 2.656 157 W HA 0.657 5.148 4.660 -0.283 0.000 0.327 157 W C -1.751 174.807 176.519 0.065 0.000 1.041 157 W CA -0.361 57.023 57.345 0.065 0.000 1.229 157 W CB 1.481 31.004 29.460 0.105 0.000 1.397 157 W HN 0.137 nan 8.180 nan 0.000 0.479 158 L N 4.797 125.507 121.223 -0.856 0.000 2.333 158 L HA 0.384 4.554 4.340 -0.283 0.000 0.263 158 L C 0.807 176.977 176.870 -1.165 0.000 1.014 158 L CA -0.475 53.929 54.840 -0.727 0.000 0.820 158 L CB 1.965 43.816 42.059 -0.346 0.000 1.352 158 L HN 0.537 nan 8.230 nan 0.000 0.421 159 D N -0.512 119.514 120.400 -0.624 0.000 2.333 159 D HA -0.110 4.360 4.640 -0.283 0.000 0.208 159 D C 0.472 176.687 176.300 -0.141 0.000 0.984 159 D CA 0.423 54.173 54.000 -0.416 0.000 0.873 159 D CB -0.336 40.389 40.800 -0.125 0.000 0.935 159 D HN 0.287 nan 8.370 nan 0.000 0.521 160 Y N 2.857 123.002 120.300 -0.259 0.000 2.517 160 Y HA 0.083 4.464 4.550 -0.282 0.000 0.341 160 Y C 1.512 177.334 175.900 -0.131 0.000 1.247 160 Y CA -0.930 57.080 58.100 -0.150 0.000 1.774 160 Y CB -0.307 38.088 38.460 -0.108 0.000 1.641 160 Y HN -0.168 nan 8.280 nan 0.000 0.457 161 K N 2.400 122.666 120.400 -0.223 0.000 2.015 161 K HA -0.306 3.845 4.320 -0.283 0.000 0.220 161 K C 0.889 177.227 176.600 -0.437 0.000 1.055 161 K CA 2.398 58.531 56.287 -0.256 0.000 0.951 161 K CB 0.032 32.461 32.500 -0.117 0.000 0.725 161 K HN 0.581 nan 8.250 nan 0.000 0.449 162 N N 1.193 119.480 118.700 -0.687 0.000 2.575 162 N HA -0.066 4.505 4.740 -0.283 0.000 0.192 162 N C 1.236 176.319 175.510 -0.713 0.000 1.200 162 N CA 0.288 52.967 53.050 -0.618 0.000 0.897 162 N CB -0.272 37.973 38.487 -0.404 0.000 0.990 162 N HN 0.346 nan 8.380 nan 0.000 0.449 163 I N -0.803 119.248 120.570 -0.865 0.000 2.657 163 I HA -0.321 3.680 4.170 -0.283 0.000 0.261 163 I C 1.040 177.061 176.117 -0.162 0.000 1.212 163 I CA 0.965 62.051 61.300 -0.356 0.000 1.453 163 I CB 0.050 37.983 38.000 -0.112 0.000 1.092 163 I HN 0.204 nan 8.210 nan 0.000 0.452 164 C N 0.210 119.397 119.300 -0.188 0.000 2.505 164 C HA -0.035 4.256 4.460 -0.283 0.000 0.279 164 C C 2.622 177.546 174.990 -0.110 0.000 1.316 164 C CA 0.171 59.109 59.018 -0.133 0.000 1.720 164 C CB -0.702 26.962 27.740 -0.127 0.000 2.050 164 C HN 0.422 nan 8.230 nan 0.000 0.493 165 K N 0.527 120.854 120.400 -0.122 0.000 2.063 165 K HA -0.130 4.020 4.320 -0.283 0.000 0.208 165 K C 1.822 178.391 176.600 -0.052 0.000 1.048 165 K CA 1.259 57.495 56.287 -0.085 0.000 0.928 165 K CB -0.329 32.113 32.500 -0.097 0.000 0.713 165 K HN 0.321 nan 8.250 nan 0.000 0.442 166 V N 0.573 120.464 119.914 -0.038 0.000 3.235 166 V HA -0.021 3.930 4.120 -0.283 0.000 0.259 166 V C 0.451 176.552 176.094 0.011 0.000 1.133 166 V CA 0.455 62.770 62.300 0.025 0.000 1.128 166 V CB 0.856 32.766 31.823 0.145 0.000 0.757 166 V HN -0.085 nan 8.190 nan 0.000 0.469 167 V N 0.678 120.582 119.914 -0.016 0.000 2.495 167 V HA 0.453 4.404 4.120 -0.283 0.000 0.298 167 V C -0.542 175.519 176.094 -0.054 0.000 1.031 167 V CA -0.746 61.536 62.300 -0.031 0.000 0.871 167 V CB 1.940 33.746 31.823 -0.028 0.000 0.988 167 V HN 0.303 nan 8.190 nan 0.000 0.432 168 D N 2.081 122.449 120.400 -0.054 0.000 2.588 168 D HA 0.509 4.979 4.640 -0.283 0.000 0.268 168 D C -0.232 176.031 176.300 -0.061 0.000 1.176 168 D CA -0.328 53.637 54.000 -0.058 0.000 1.080 168 D CB 1.488 42.258 40.800 -0.050 0.000 1.186 168 D HN 0.237 nan 8.370 nan 0.000 0.619 169 V N -0.083 119.797 119.914 -0.057 0.000 2.775 169 V HA 0.420 4.370 4.120 -0.283 0.000 0.299 169 V C 1.521 177.590 176.094 -0.042 0.000 1.062 169 V CA 1.051 63.320 62.300 -0.051 0.000 1.063 169 V CB 0.752 32.547 31.823 -0.047 0.000 0.994 169 V HN 0.877 nan 8.190 nan 0.000 0.483 170 G N 3.388 112.167 108.800 -0.035 0.000 2.253 170 G HA2 -0.271 3.519 3.960 -0.283 0.000 0.251 170 G HA3 -0.271 3.519 3.960 -0.283 0.000 0.251 170 G C 0.455 175.335 174.900 -0.033 0.000 0.998 170 G CA 0.291 45.374 45.100 -0.028 0.000 0.621 170 G HN 1.321 nan 8.290 nan 0.000 0.524 171 S N 0.332 116.004 115.700 -0.046 0.000 2.562 171 S HA 0.595 4.896 4.470 -0.283 0.000 0.281 171 S C 0.204 174.768 174.600 -0.061 0.000 1.333 171 S CA 0.145 58.308 58.200 -0.061 0.000 1.052 171 S CB 1.826 64.986 63.200 -0.067 0.000 0.884 171 S HN 0.531 nan 8.310 nan 0.000 0.506 172 K N 1.163 121.508 120.400 -0.091 0.000 2.087 172 K HA 0.638 4.788 4.320 -0.283 0.000 0.255 172 K C -1.153 175.343 176.600 -0.173 0.000 0.988 172 K CA -0.813 55.413 56.287 -0.101 0.000 0.915 172 K CB 1.373 33.827 32.500 -0.076 0.000 1.043 172 K HN 0.531 nan 8.250 nan 0.000 0.457 173 V N 2.935 122.787 119.914 -0.103 0.000 2.569 173 V HA 0.267 4.218 4.120 -0.283 0.000 0.301 173 V C -1.440 174.713 176.094 0.097 0.000 1.044 173 V CA -1.047 61.213 62.300 -0.067 0.000 0.874 173 V CB 0.879 32.702 31.823 -0.001 0.000 1.002 173 V HN 0.558 nan 8.190 nan 0.000 0.424 174 Y N 3.307 123.613 120.300 0.010 0.000 2.341 174 Y HA 0.729 5.109 4.550 -0.283 0.000 0.337 174 Y C 0.123 176.025 175.900 0.005 0.000 1.014 174 Y CA -1.533 56.573 58.100 0.009 0.000 1.111 174 Y CB 1.973 40.439 38.460 0.010 0.000 1.194 174 Y HN 0.414 nan 8.280 nan 0.000 0.462 175 V N 2.107 122.128 119.914 0.178 0.000 2.555 175 V HA 0.368 4.318 4.120 -0.283 0.000 0.302 175 V C -0.378 175.755 176.094 0.064 0.000 1.038 175 V CA -1.267 61.092 62.300 0.099 0.000 0.887 175 V CB 1.598 33.471 31.823 0.084 0.000 0.991 175 V HN 0.780 nan 8.190 nan 0.000 0.434 176 D N 3.175 123.607 120.400 0.053 0.000 2.990 176 D HA -0.160 4.310 4.640 -0.283 0.000 0.245 176 D C 0.119 176.429 176.300 0.017 0.000 1.120 176 D CA 0.905 54.926 54.000 0.036 0.000 0.838 176 D CB -1.012 39.813 40.800 0.041 0.000 1.000 176 D HN 0.936 nan 8.370 nan 0.000 0.420 177 D N 0.504 120.918 120.400 0.023 0.000 2.697 177 D HA -0.107 4.363 4.640 -0.283 0.000 0.235 177 D C 1.299 177.588 176.300 -0.019 0.000 1.167 177 D CA 2.601 56.609 54.000 0.013 0.000 0.656 177 D CB -1.319 39.484 40.800 0.004 0.000 1.025 177 D HN 1.015 nan 8.370 nan 0.000 0.419 178 G N -1.168 107.622 108.800 -0.018 0.000 2.168 178 G HA2 -0.376 3.414 3.960 -0.283 0.000 0.257 178 G HA3 -0.376 3.414 3.960 -0.283 0.000 0.257 178 G C 1.092 175.839 174.900 -0.256 0.000 0.997 178 G CA 0.539 45.496 45.100 -0.238 0.000 0.708 178 G HN 0.538 nan 8.290 nan 0.000 0.520 179 L N -0.480 120.677 121.223 -0.110 0.000 2.179 179 L HA 0.355 4.525 4.340 -0.283 0.000 0.208 179 L C 1.445 178.267 176.870 -0.079 0.000 1.096 179 L CA 0.958 55.742 54.840 -0.094 0.000 0.779 179 L CB 0.076 42.106 42.059 -0.048 0.000 0.922 179 L HN 0.353 nan 8.230 nan 0.000 0.443 180 I N -0.472 120.078 120.570 -0.034 0.000 2.362 180 I HA 0.195 4.195 4.170 -0.283 0.000 0.289 180 I C -0.391 175.760 176.117 0.056 0.000 0.994 180 I CA -0.369 60.938 61.300 0.011 0.000 1.158 180 I CB 1.517 39.549 38.000 0.053 0.000 1.315 180 I HN -0.026 nan 8.210 nan 0.000 0.451 181 S N 7.801 123.534 115.700 0.054 0.000 2.480 181 S HA 0.783 5.084 4.470 -0.283 0.000 0.286 181 S C -0.490 174.200 174.600 0.151 0.000 1.180 181 S CA -0.800 57.518 58.200 0.197 0.000 1.075 181 S CB 1.353 64.647 63.200 0.158 0.000 0.996 181 S HN 0.420 nan 8.310 nan 0.000 0.487 182 L N 1.961 123.278 121.223 0.158 0.000 2.385 182 L HA 0.583 4.754 4.340 -0.283 0.000 0.273 182 L C -0.268 176.640 176.870 0.064 0.000 0.990 182 L CA -0.744 54.150 54.840 0.089 0.000 0.821 182 L CB 1.459 43.560 42.059 0.070 0.000 1.279 182 L HN 0.603 nan 8.230 nan 0.000 0.412 183 Q N 1.589 121.417 119.800 0.046 0.000 2.257 183 Q HA 0.471 4.641 4.340 -0.283 0.000 0.255 183 Q C -0.963 175.042 176.000 0.009 0.000 0.920 183 Q CA -0.709 55.108 55.803 0.025 0.000 0.927 183 Q CB 1.961 30.713 28.738 0.024 0.000 1.229 183 Q HN 0.587 nan 8.270 nan 0.000 0.433 184 V N 6.319 126.228 119.914 -0.009 0.000 2.364 184 V HA -0.029 3.922 4.120 -0.283 0.000 0.252 184 V C 0.905 176.983 176.094 -0.026 0.000 1.075 184 V CA 0.273 62.559 62.300 -0.024 0.000 1.033 184 V CB -0.106 31.691 31.823 -0.044 0.000 1.116 184 V HN 0.815 nan 8.190 nan 0.000 0.488 185 K N 3.661 124.053 120.400 -0.014 0.000 2.305 185 K HA 0.034 4.184 4.320 -0.283 0.000 0.199 185 K C 0.716 177.303 176.600 -0.022 0.000 1.047 185 K CA 0.389 56.670 56.287 -0.011 0.000 0.976 185 K CB 0.466 32.969 32.500 0.004 0.000 0.765 185 K HN 0.642 nan 8.250 nan 0.000 0.474 186 Q N 1.538 121.314 119.800 -0.040 0.000 2.296 186 Q HA 0.162 4.332 4.340 -0.283 0.000 0.254 186 Q C -1.795 174.102 176.000 -0.171 0.000 0.936 186 Q CA -0.810 54.952 55.803 -0.069 0.000 0.834 186 Q CB 1.720 30.446 28.738 -0.020 0.000 1.340 186 Q HN 0.173 nan 8.270 nan 0.000 0.428 187 K N 2.368 122.650 120.400 -0.198 0.000 2.174 187 K HA 0.665 4.816 4.320 -0.283 0.000 0.275 187 K C -0.349 175.958 176.600 -0.487 0.000 1.015 187 K CA 0.026 56.133 56.287 -0.300 0.000 0.933 187 K CB 1.135 33.517 32.500 -0.195 0.000 1.025 187 K HN 0.646 nan 8.250 nan 0.000 0.463 188 G N 2.130 110.447 108.800 -0.806 0.000 2.938 188 G HA2 0.396 4.186 3.960 -0.283 0.000 0.258 188 G HA3 0.396 4.186 3.960 -0.283 0.000 0.258 188 G C -2.025 172.635 174.900 -0.400 0.000 1.356 188 G CA -1.210 43.244 45.100 -1.077 0.000 1.052 188 G HN 0.605 nan 8.290 nan 0.000 0.550 189 P HA 0.153 nan 4.420 nan 0.000 0.245 189 P C -0.057 177.251 177.300 0.014 0.000 1.199 189 P CA 0.946 64.037 63.100 -0.016 0.000 0.807 189 P CB 0.643 32.391 31.700 0.079 0.000 1.002 190 D N -1.677 118.780 120.400 0.095 0.000 2.619 190 D HA 0.047 4.517 4.640 -0.283 0.000 0.300 190 D C -0.171 176.255 176.300 0.209 0.000 1.502 190 D CA -0.340 53.732 54.000 0.120 0.000 0.865 190 D CB -0.700 40.179 40.800 0.131 0.000 1.343 190 D HN 0.145 nan 8.370 nan 0.000 0.447 191 F N -0.508 119.430 119.950 -0.020 0.000 2.629 191 F HA 0.814 5.171 4.527 -0.283 0.000 0.316 191 F C -1.855 173.927 175.800 -0.031 0.000 1.081 191 F CA -1.608 56.375 58.000 -0.028 0.000 0.954 191 F CB 1.320 40.303 39.000 -0.028 0.000 1.337 191 F HN -0.237 nan 8.300 nan 0.000 0.474 192 L N 2.665 123.889 121.223 0.002 0.000 2.482 192 L HA 0.445 4.615 4.340 -0.283 0.000 0.269 192 L C -1.054 175.827 176.870 0.019 0.000 0.967 192 L CA -0.747 54.023 54.840 -0.116 0.000 0.851 192 L CB 1.694 43.705 42.059 -0.079 0.000 1.242 192 L HN 0.694 nan 8.230 nan 0.000 0.404 193 V N 3.842 123.758 119.914 0.004 0.000 2.372 193 V HA 0.429 4.379 4.120 -0.283 0.000 0.261 193 V C 0.442 176.554 176.094 0.030 0.000 1.055 193 V CA -0.104 62.245 62.300 0.082 0.000 0.930 193 V CB 1.474 33.383 31.823 0.143 0.000 1.031 193 V HN 0.898 nan 8.190 nan 0.000 0.479 194 T N 2.252 116.828 114.554 0.036 0.000 2.856 194 T HA 0.606 4.786 4.350 -0.283 0.000 0.283 194 T C -0.491 174.229 174.700 0.033 0.000 1.008 194 T CA -0.783 61.332 62.100 0.026 0.000 0.997 194 T CB 1.794 70.678 68.868 0.027 0.000 0.992 194 T HN 0.737 nan 8.240 nan 0.000 0.454 195 E N 2.796 123.014 120.200 0.030 0.000 2.174 195 E HA 0.440 4.621 4.350 -0.283 0.000 0.282 195 E C -0.882 175.740 176.600 0.037 0.000 0.992 195 E CA -0.989 55.430 56.400 0.032 0.000 0.803 195 E CB 1.396 31.113 29.700 0.027 0.000 1.090 195 E HN 0.497 nan 8.360 nan 0.000 0.396 196 V N 4.788 124.726 119.914 0.040 0.000 2.425 196 V HA -0.026 3.924 4.120 -0.283 0.000 0.276 196 V C 0.281 176.400 176.094 0.041 0.000 1.017 196 V CA 0.557 62.885 62.300 0.045 0.000 1.062 196 V CB 0.397 32.248 31.823 0.046 0.000 0.997 196 V HN 0.742 nan 8.190 nan 0.000 0.476 197 E N 5.942 126.170 120.200 0.048 0.000 2.092 197 E HA 0.336 4.516 4.350 -0.283 0.000 0.271 197 E C -0.472 176.151 176.600 0.037 0.000 0.919 197 E CA -0.563 55.863 56.400 0.043 0.000 0.760 197 E CB 0.243 29.975 29.700 0.053 0.000 1.106 197 E HN 0.830 nan 8.360 nan 0.000 0.408 198 N N 2.202 120.913 118.700 0.020 0.000 2.407 198 N HA -0.133 4.437 4.740 -0.283 0.000 0.284 198 N C -0.827 174.687 175.510 0.008 0.000 1.508 198 N CA 0.920 53.971 53.050 0.001 0.000 0.779 198 N CB -0.270 38.206 38.487 -0.019 0.000 0.916 198 N HN 0.613 nan 8.380 nan 0.000 0.474 199 G N 0.052 108.858 108.800 0.009 0.000 2.489 199 G HA2 0.886 4.677 3.960 -0.283 0.000 0.327 199 G HA3 0.886 4.677 3.960 -0.283 0.000 0.327 199 G C 0.304 175.209 174.900 0.008 0.000 1.189 199 G CA -0.004 45.113 45.100 0.028 0.000 0.962 199 G HN 0.669 nan 8.290 nan 0.000 0.486 200 G N -1.244 107.586 108.800 0.050 0.000 2.871 200 G HA2 0.457 4.247 3.960 -0.283 0.000 0.282 200 G HA3 0.457 4.247 3.960 -0.283 0.000 0.282 200 G C -1.492 173.596 174.900 0.314 0.000 1.212 200 G CA -0.536 44.582 45.100 0.029 0.000 0.812 200 G HN 0.320 nan 8.290 nan 0.000 0.547 201 F N 2.279 122.234 119.950 0.008 0.000 2.395 201 F HA 0.398 4.755 4.527 -0.283 0.000 0.347 201 F C 0.804 176.614 175.800 0.018 0.000 1.157 201 F CA -1.574 56.434 58.000 0.013 0.000 1.272 201 F CB 0.581 39.587 39.000 0.010 0.000 1.607 201 F HN 0.072 nan 8.300 nan 0.000 0.571 202 L N 3.068 124.402 121.223 0.184 0.000 2.745 202 L HA 0.105 4.276 4.340 -0.283 0.000 0.273 202 L C 0.742 177.658 176.870 0.077 0.000 1.156 202 L CA 0.552 55.458 54.840 0.109 0.000 0.982 202 L CB -0.404 41.706 42.059 0.084 0.000 1.295 202 L HN 0.569 nan 8.230 nan 0.000 0.483 203 G N 3.732 112.581 108.800 0.081 0.000 2.532 203 G HA2 0.303 4.094 3.960 -0.283 0.000 0.291 203 G HA3 0.303 4.094 3.960 -0.283 0.000 0.291 203 G C -0.752 174.182 174.900 0.057 0.000 1.349 203 G CA -0.470 44.666 45.100 0.060 0.000 1.038 203 G HN 0.613 nan 8.290 nan 0.000 0.518 204 S N -0.763 114.968 115.700 0.050 0.000 2.489 204 S HA 0.461 4.761 4.470 -0.283 0.000 0.291 204 S C 0.158 174.796 174.600 0.063 0.000 1.151 204 S CA -0.265 57.970 58.200 0.058 0.000 1.082 204 S CB 1.128 64.356 63.200 0.046 0.000 1.019 204 S HN 0.638 nan 8.310 nan 0.000 0.492 205 K N 1.611 122.060 120.400 0.081 0.000 3.203 205 K HA -0.112 4.038 4.320 -0.283 0.000 0.270 205 K C -1.054 175.584 176.600 0.063 0.000 1.132 205 K CA 0.491 56.826 56.287 0.080 0.000 0.794 205 K CB -0.884 31.659 32.500 0.070 0.000 1.270 205 K HN 0.328 nan 8.250 nan 0.000 0.491 206 K N -0.071 120.366 120.400 0.062 0.000 2.098 206 K HA 0.524 4.675 4.320 -0.283 0.000 0.261 206 K C 0.789 177.407 176.600 0.031 0.000 0.987 206 K CA -0.048 56.268 56.287 0.047 0.000 0.916 206 K CB 1.216 33.747 32.500 0.052 0.000 1.039 206 K HN 0.313 nan 8.250 nan 0.000 0.455 207 G N 0.426 109.235 108.800 0.016 0.000 2.395 207 G HA2 0.453 4.244 3.960 -0.283 0.000 0.283 207 G HA3 0.453 4.244 3.960 -0.283 0.000 0.283 207 G C -0.437 174.460 174.900 -0.006 0.000 1.178 207 G CA -0.468 44.625 45.100 -0.012 0.000 0.837 207 G HN 0.224 nan 8.290 nan 0.000 0.518 208 V N 1.923 121.820 119.914 -0.029 0.000 2.966 208 V HA 0.492 4.442 4.120 -0.283 0.000 0.317 208 V C -0.273 175.797 176.094 -0.040 0.000 1.070 208 V CA -0.948 61.344 62.300 -0.012 0.000 1.008 208 V CB 2.030 33.842 31.823 -0.018 0.000 1.070 208 V HN 0.799 nan 8.190 nan 0.000 0.457 209 N N 1.615 120.314 118.700 -0.002 0.000 2.397 209 N HA 0.567 5.137 4.740 -0.283 0.000 0.291 209 N C -1.597 173.860 175.510 -0.088 0.000 1.065 209 N CA -0.553 52.482 53.050 -0.025 0.000 0.884 209 N CB 1.750 40.277 38.487 0.067 0.000 1.551 209 N HN 0.350 nan 8.380 nan 0.000 0.487 210 L N 2.843 124.015 121.223 -0.084 0.000 2.494 210 L HA 0.437 4.607 4.340 -0.283 0.000 0.251 210 L C -2.241 174.564 176.870 -0.110 0.000 1.119 210 L CA -2.306 52.472 54.840 -0.103 0.000 1.026 210 L CB -0.333 41.704 42.059 -0.036 0.000 1.370 210 L HN 0.387 nan 8.230 nan 0.000 0.426 211 P HA 0.154 nan 4.420 nan 0.000 0.260 211 P C 1.115 178.337 177.300 -0.130 0.000 1.185 211 P CA 0.759 63.781 63.100 -0.129 0.000 0.763 211 P CB 0.664 32.200 31.700 -0.274 0.000 0.776 212 G N 2.032 110.772 108.800 -0.100 0.000 2.179 212 G HA2 -0.188 3.602 3.960 -0.283 0.000 0.260 212 G HA3 -0.188 3.602 3.960 -0.283 0.000 0.260 212 G C 0.413 175.233 174.900 -0.134 0.000 0.977 212 G CA 0.056 44.977 45.100 -0.298 0.000 0.641 212 G HN 0.872 nan 8.290 nan 0.000 0.533 213 A N 0.065 122.849 122.820 -0.061 0.000 2.340 213 A HA 0.806 4.956 4.320 -0.283 0.000 0.268 213 A C 0.887 178.469 177.584 -0.004 0.000 1.100 213 A CA 0.853 52.875 52.037 -0.025 0.000 0.803 213 A CB 0.858 19.857 19.000 -0.001 0.000 1.043 213 A HN 1.947 nan 8.150 nan 0.000 0.488 214 A N 2.779 125.600 122.820 0.000 0.000 3.078 214 A HA 0.489 4.639 4.320 -0.283 0.000 0.279 214 A C 0.150 177.756 177.584 0.037 0.000 1.594 214 A CA -0.357 51.680 52.037 0.000 0.000 1.301 214 A CB -0.934 18.064 19.000 -0.005 0.000 1.162 214 A HN 0.842 nan 8.150 nan 0.000 0.585 215 V N 2.240 122.172 119.914 0.029 0.000 2.509 215 V HA -0.073 3.878 4.120 -0.283 0.000 0.297 215 V C 1.123 177.259 176.094 0.071 0.000 1.014 215 V CA 0.706 63.038 62.300 0.053 0.000 1.127 215 V CB 0.328 32.160 31.823 0.014 0.000 0.925 215 V HN 0.842 nan 8.190 nan 0.000 0.480 216 D N 3.065 123.580 120.400 0.191 0.000 2.178 216 D HA 0.010 4.480 4.640 -0.283 0.000 0.202 216 D C 1.034 177.419 176.300 0.142 0.000 0.974 216 D CA 0.481 54.585 54.000 0.173 0.000 0.841 216 D CB -0.020 40.944 40.800 0.273 0.000 0.953 216 D HN 0.512 nan 8.370 nan 0.000 0.478 217 L N 1.633 122.951 121.223 0.159 0.000 2.654 217 L HA -0.073 4.097 4.340 -0.283 0.000 0.309 217 L C -1.795 175.129 176.870 0.090 0.000 1.267 217 L CA -0.742 54.171 54.840 0.121 0.000 0.866 217 L CB -0.433 41.663 42.059 0.062 0.000 1.108 217 L HN 0.021 nan 8.230 nan 0.000 0.516 218 P HA 0.037 nan 4.420 nan 0.000 0.271 218 P C 0.137 177.478 177.300 0.067 0.000 1.218 218 P CA -0.132 63.009 63.100 0.070 0.000 0.780 218 P CB 0.875 32.617 31.700 0.070 0.000 0.901 219 A N 2.996 125.842 122.820 0.045 0.000 1.892 219 A HA -0.098 4.053 4.320 -0.283 0.000 0.218 219 A C 0.988 178.608 177.584 0.060 0.000 1.188 219 A CA 1.870 53.928 52.037 0.035 0.000 0.631 219 A CB -0.676 18.337 19.000 0.021 0.000 0.822 219 A HN 0.472 nan 8.150 nan 0.000 0.447 220 V N 0.128 120.078 119.914 0.060 0.000 2.638 220 V HA 0.551 4.502 4.120 -0.283 0.000 0.306 220 V C 0.186 176.319 176.094 0.065 0.000 1.052 220 V CA -0.217 62.121 62.300 0.064 0.000 0.885 220 V CB 1.848 33.702 31.823 0.052 0.000 0.999 220 V HN 0.715 nan 8.190 nan 0.000 0.424 221 S N 3.470 119.211 115.700 0.068 0.000 2.614 221 S HA 0.261 4.561 4.470 -0.283 0.000 0.265 221 S C 1.058 175.697 174.600 0.066 0.000 1.303 221 S CA 0.675 58.913 58.200 0.065 0.000 1.000 221 S CB 1.163 64.398 63.200 0.060 0.000 0.935 221 S HN 0.950 nan 8.310 nan 0.000 0.551 222 E N 0.999 121.237 120.200 0.064 0.000 2.097 222 E HA -0.250 3.930 4.350 -0.283 0.000 0.196 222 E C 1.991 178.636 176.600 0.074 0.000 1.000 222 E CA 1.619 58.058 56.400 0.064 0.000 0.804 222 E CB -0.179 29.556 29.700 0.059 0.000 0.740 222 E HN 0.777 nan 8.360 nan 0.000 0.454 223 K N 0.385 120.831 120.400 0.077 0.000 2.009 223 K HA -0.218 3.932 4.320 -0.283 0.000 0.210 223 K C 1.685 178.355 176.600 0.118 0.000 1.049 223 K CA 1.981 58.326 56.287 0.098 0.000 0.929 223 K CB -0.118 32.440 32.500 0.095 0.000 0.714 223 K HN 0.091 nan 8.250 nan 0.000 0.440 224 D N 1.089 121.546 120.400 0.095 0.000 2.149 224 D HA -0.218 4.253 4.640 -0.283 0.000 0.194 224 D C 1.956 178.300 176.300 0.074 0.000 1.001 224 D CA 1.375 55.422 54.000 0.080 0.000 0.849 224 D CB -0.226 40.613 40.800 0.065 0.000 0.939 224 D HN 0.352 nan 8.370 nan 0.000 0.449 225 I N 0.700 121.317 120.570 0.078 0.000 2.226 225 I HA -0.270 3.730 4.170 -0.283 0.000 0.245 225 I C 2.424 178.603 176.117 0.103 0.000 1.100 225 I CA 1.140 62.486 61.300 0.077 0.000 1.374 225 I CB -0.522 37.520 38.000 0.071 0.000 1.057 225 I HN 0.080 nan 8.210 nan 0.000 0.413 226 Q N 0.746 120.627 119.800 0.136 0.000 2.020 226 Q HA -0.223 3.947 4.340 -0.283 0.000 0.202 226 Q C 1.883 178.026 176.000 0.237 0.000 0.982 226 Q CA 1.738 57.662 55.803 0.201 0.000 0.838 226 Q CB -0.157 28.718 28.738 0.228 0.000 0.899 226 Q HN 0.452 nan 8.270 nan 0.000 0.423 227 D N 0.698 121.222 120.400 0.208 0.000 2.158 227 D HA -0.167 4.303 4.640 -0.283 0.000 0.197 227 D C 1.848 178.158 176.300 0.015 0.000 0.995 227 D CA 1.042 55.102 54.000 0.100 0.000 0.846 227 D CB -0.177 40.680 40.800 0.095 0.000 0.941 227 D HN 0.173 nan 8.370 nan 0.000 0.456 228 L N 0.343 121.583 121.223 0.028 0.000 2.044 228 L HA -0.124 4.047 4.340 -0.283 0.000 0.205 228 L C 2.220 179.106 176.870 0.027 0.000 1.075 228 L CA 1.226 56.063 54.840 -0.004 0.000 0.747 228 L CB -0.205 41.855 42.059 0.002 0.000 0.903 228 L HN -0.031 nan 8.230 nan 0.000 0.435 229 K N -0.748 119.698 120.400 0.075 0.000 2.209 229 K HA -0.199 3.951 4.320 -0.283 0.000 0.204 229 K C 1.980 178.632 176.600 0.087 0.000 1.048 229 K CA 1.430 57.762 56.287 0.075 0.000 0.940 229 K CB -0.379 32.176 32.500 0.092 0.000 0.729 229 K HN 0.134 nan 8.250 nan 0.000 0.451 230 F N 1.848 121.770 119.950 -0.047 0.000 2.084 230 F HA -0.037 4.321 4.527 -0.283 0.000 0.296 230 F C 2.293 178.026 175.800 -0.112 0.000 1.111 230 F CA 1.693 59.642 58.000 -0.086 0.000 1.224 230 F CB -0.705 38.151 39.000 -0.241 0.000 0.991 230 F HN 0.017 nan 8.300 nan 0.000 0.471 231 G N 0.256 109.043 108.800 -0.023 0.000 2.469 231 G HA2 -0.268 3.523 3.960 -0.283 0.000 0.220 231 G HA3 -0.268 3.523 3.960 -0.283 0.000 0.220 231 G C 1.655 176.455 174.900 -0.168 0.000 1.136 231 G CA 1.477 46.486 45.100 -0.152 0.000 0.759 231 G HN 0.375 nan 8.290 nan 0.000 0.562 232 V N 0.355 120.202 119.914 -0.113 0.000 2.427 232 V HA -0.127 3.824 4.120 -0.283 0.000 0.248 232 V C 2.553 178.577 176.094 -0.117 0.000 1.051 232 V CA 2.106 64.353 62.300 -0.088 0.000 1.048 232 V CB -0.465 31.334 31.823 -0.040 0.000 0.666 232 V HN 0.442 nan 8.190 nan 0.000 0.456 233 E N -0.432 119.668 120.200 -0.167 0.000 2.152 233 E HA -0.149 4.031 4.350 -0.283 0.000 0.192 233 E C 2.098 178.551 176.600 -0.244 0.000 0.983 233 E CA 0.587 56.877 56.400 -0.182 0.000 0.818 233 E CB -0.017 29.564 29.700 -0.198 0.000 0.758 233 E HN 0.488 nan 8.360 nan 0.000 0.467 234 Q N 0.464 120.043 119.800 -0.369 0.000 2.415 234 Q HA -0.054 4.116 4.340 -0.283 0.000 0.206 234 Q C -0.317 175.581 176.000 -0.169 0.000 0.946 234 Q CA 0.324 55.933 55.803 -0.322 0.000 0.951 234 Q CB 0.271 28.728 28.738 -0.469 0.000 1.026 234 Q HN 0.229 nan 8.270 nan 0.000 0.510 235 D N 0.689 121.009 120.400 -0.132 0.000 2.705 235 D HA -0.140 4.330 4.640 -0.283 0.000 0.240 235 D C 0.024 176.288 176.300 -0.059 0.000 1.137 235 D CA 0.502 54.457 54.000 -0.075 0.000 0.677 235 D CB -0.995 39.775 40.800 -0.050 0.000 1.049 235 D HN 0.152 nan 8.370 nan 0.000 0.427 236 V N -2.404 117.463 119.914 -0.079 0.000 3.376 236 V HA 0.200 4.150 4.120 -0.283 0.000 0.303 236 V C 1.335 177.412 176.094 -0.029 0.000 1.100 236 V CA 0.248 62.508 62.300 -0.067 0.000 1.126 236 V CB 1.079 32.837 31.823 -0.109 0.000 1.085 236 V HN -0.007 nan 8.190 nan 0.000 0.480 237 D N 0.686 121.078 120.400 -0.013 0.000 2.423 237 D HA 0.241 4.712 4.640 -0.283 0.000 0.212 237 D C 0.465 176.789 176.300 0.039 0.000 1.060 237 D CA 1.001 55.017 54.000 0.027 0.000 0.872 237 D CB 0.887 41.720 40.800 0.056 0.000 1.012 237 D HN 0.810 nan 8.370 nan 0.000 0.503 238 M N -1.018 118.592 119.600 0.017 0.000 2.523 238 M HA 0.339 4.649 4.480 -0.283 0.000 0.287 238 M C -2.369 173.943 176.300 0.021 0.000 1.160 238 M CA -0.705 54.630 55.300 0.058 0.000 0.902 238 M CB 2.418 35.101 32.600 0.139 0.000 1.752 238 M HN -0.406 nan 8.290 nan 0.000 0.504 239 V N 3.379 123.339 119.914 0.077 0.000 2.409 239 V HA 0.509 4.460 4.120 -0.283 0.000 0.291 239 V C -1.021 175.235 176.094 0.270 0.000 1.020 239 V CA -0.354 61.978 62.300 0.053 0.000 0.848 239 V CB 1.688 33.517 31.823 0.010 0.000 0.990 239 V HN 0.699 nan 8.190 nan 0.000 0.430 240 F N 4.032 123.958 119.950 -0.039 0.000 2.462 240 F HA 0.521 4.876 4.527 -0.286 0.000 0.354 240 F C 0.930 176.721 175.800 -0.016 0.000 1.192 240 F CA -1.384 56.602 58.000 -0.022 0.000 1.173 240 F CB 0.219 39.213 39.000 -0.010 0.000 1.402 240 F HN 0.535 nan 8.300 nan 0.000 0.595 241 A N 2.606 125.522 122.820 0.160 0.000 2.450 241 A HA 0.451 4.601 4.320 -0.283 0.000 0.255 241 A C 0.593 178.237 177.584 0.100 0.000 1.096 241 A CA -0.106 51.987 52.037 0.094 0.000 0.778 241 A CB 0.131 19.160 19.000 0.049 0.000 1.031 241 A HN 0.572 nan 8.150 nan 0.000 0.494 242 S N 0.886 116.653 115.700 0.112 0.000 2.646 242 S HA 0.520 4.820 4.470 -0.283 0.000 0.276 242 S C 0.017 174.744 174.600 0.212 0.000 1.222 242 S CA -0.162 58.126 58.200 0.146 0.000 1.014 242 S CB 0.206 63.486 63.200 0.133 0.000 0.991 242 S HN 1.211 nan 8.310 nan 0.000 0.533 243 F N 1.212 121.163 119.950 0.002 0.000 3.004 243 F HA -0.162 4.195 4.527 -0.284 0.000 0.264 243 F C -0.543 175.249 175.800 -0.015 0.000 0.979 243 F CA -0.202 57.792 58.000 -0.010 0.000 0.896 243 F CB -1.231 37.758 39.000 -0.019 0.000 0.813 243 F HN 0.343 nan 8.300 nan 0.000 0.804 244 I N 1.877 122.394 120.570 -0.090 0.000 2.416 244 I HA 0.084 4.084 4.170 -0.283 0.000 0.288 244 I C 1.343 177.308 176.117 -0.253 0.000 1.051 244 I CA 0.226 61.429 61.300 -0.162 0.000 1.375 244 I CB 1.311 39.255 38.000 -0.095 0.000 1.407 244 I HN 0.314 nan 8.210 nan 0.000 0.516 245 R N 4.033 124.362 120.500 -0.286 0.000 2.453 245 R HA 0.168 4.338 4.340 -0.283 0.000 0.233 245 R C -0.320 175.881 176.300 -0.165 0.000 0.895 245 R CA 0.152 56.095 56.100 -0.262 0.000 1.028 245 R CB 0.662 30.748 30.300 -0.356 0.000 1.255 245 R HN 0.580 nan 8.270 nan 0.000 0.571 246 K N -2.009 118.298 120.400 -0.156 0.000 2.466 246 K HA 0.610 4.760 4.320 -0.283 0.000 0.277 246 K C -0.111 176.392 176.600 -0.163 0.000 1.039 246 K CA -0.434 55.775 56.287 -0.130 0.000 0.904 246 K CB 0.741 33.184 32.500 -0.096 0.000 1.506 246 K HN -0.144 nan 8.250 nan 0.000 0.441 247 A N 0.431 123.152 122.820 -0.165 0.000 2.016 247 A HA 0.093 4.243 4.320 -0.283 0.000 0.217 247 A C 2.099 179.494 177.584 -0.314 0.000 1.162 247 A CA 1.502 53.365 52.037 -0.291 0.000 0.662 247 A CB -1.066 17.776 19.000 -0.262 0.000 0.812 247 A HN 0.715 nan 8.150 nan 0.000 0.450 248 A N 0.617 123.385 122.820 -0.086 0.000 1.978 248 A HA -0.206 3.944 4.320 -0.283 0.000 0.220 248 A C 1.628 179.207 177.584 -0.009 0.000 1.170 248 A CA 1.887 53.941 52.037 0.029 0.000 0.636 248 A CB -0.471 18.549 19.000 0.035 0.000 0.810 248 A HN 0.498 nan 8.150 nan 0.000 0.448 249 D N 0.087 120.441 120.400 -0.077 0.000 2.117 249 D HA -0.100 4.370 4.640 -0.283 0.000 0.198 249 D C 2.176 178.439 176.300 -0.061 0.000 0.982 249 D CA 1.724 55.687 54.000 -0.061 0.000 0.828 249 D CB -0.765 39.982 40.800 -0.088 0.000 0.967 249 D HN 0.363 nan 8.370 nan 0.000 0.464 250 V N 0.555 120.383 119.914 -0.143 0.000 2.343 250 V HA -0.256 3.694 4.120 -0.283 0.000 0.247 250 V C 2.093 178.152 176.094 -0.059 0.000 1.051 250 V CA 1.698 63.911 62.300 -0.144 0.000 1.036 250 V CB -1.350 30.314 31.823 -0.265 0.000 0.654 250 V HN 0.248 nan 8.190 nan 0.000 0.451 251 H N 0.015 119.070 119.070 -0.026 0.000 2.422 251 H HA -0.178 4.208 4.556 -0.283 0.000 0.298 251 H C 2.469 177.792 175.328 -0.008 0.000 1.098 251 H CA 1.603 57.641 56.048 -0.018 0.000 1.315 251 H CB 0.149 29.898 29.762 -0.021 0.000 1.382 251 H HN 0.456 nan 8.280 nan 0.000 0.523 252 E N 0.205 120.467 120.200 0.103 0.000 2.072 252 E HA -0.097 4.084 4.350 -0.283 0.000 0.190 252 E C 2.219 178.850 176.600 0.051 0.000 0.982 252 E CA 0.573 57.012 56.400 0.065 0.000 0.803 252 E CB 0.108 29.835 29.700 0.046 0.000 0.755 252 E HN 0.144 nan 8.360 nan 0.000 0.453 253 V N 0.635 120.573 119.914 0.041 0.000 2.392 253 V HA -0.260 3.690 4.120 -0.283 0.000 0.249 253 V C 2.385 178.501 176.094 0.037 0.000 1.059 253 V CA 1.935 64.254 62.300 0.033 0.000 1.051 253 V CB -0.409 31.427 31.823 0.021 0.000 0.658 253 V HN 0.225 nan 8.190 nan 0.000 0.455 254 R N -0.290 120.241 120.500 0.051 0.000 2.075 254 R HA -0.143 4.027 4.340 -0.283 0.000 0.232 254 R C 2.478 178.802 176.300 0.040 0.000 1.126 254 R CA 1.415 57.545 56.100 0.050 0.000 0.963 254 R CB -0.193 30.149 30.300 0.069 0.000 0.858 254 R HN 0.437 nan 8.270 nan 0.000 0.435 255 K N 0.199 120.624 120.400 0.043 0.000 2.059 255 K HA -0.193 3.958 4.320 -0.283 0.000 0.212 255 K C 1.969 178.587 176.600 0.028 0.000 1.050 255 K CA 1.481 57.787 56.287 0.031 0.000 0.927 255 K CB -0.082 32.438 32.500 0.033 0.000 0.714 255 K HN 0.087 nan 8.250 nan 0.000 0.447 256 I N 0.914 121.503 120.570 0.031 0.000 2.113 256 I HA -0.251 3.749 4.170 -0.283 0.000 0.238 256 I C 2.221 178.353 176.117 0.025 0.000 1.070 256 I CA 1.168 62.486 61.300 0.030 0.000 1.332 256 I CB -1.108 36.911 38.000 0.033 0.000 1.044 256 I HN 0.130 nan 8.210 nan 0.000 0.402 257 L N 0.496 121.732 121.223 0.021 0.000 2.129 257 L HA -0.083 4.088 4.340 -0.283 0.000 0.212 257 L C 1.673 178.552 176.870 0.015 0.000 1.087 257 L CA 1.631 56.479 54.840 0.014 0.000 0.757 257 L CB -1.543 40.524 42.059 0.012 0.000 0.896 257 L HN 0.533 nan 8.230 nan 0.000 0.434 258 G N -1.122 107.689 108.800 0.019 0.000 2.564 258 G HA2 -0.371 3.420 3.960 -0.283 0.000 0.273 258 G HA3 -0.371 3.420 3.960 -0.283 0.000 0.273 258 G C 0.958 175.868 174.900 0.015 0.000 1.242 258 G CA 0.405 45.515 45.100 0.017 0.000 0.951 258 G HN 0.236 nan 8.290 nan 0.000 0.564 259 E N -0.075 120.133 120.200 0.013 0.000 2.112 259 E HA -0.032 4.149 4.350 -0.283 0.000 0.190 259 E C 2.588 179.195 176.600 0.011 0.000 0.979 259 E CA 0.959 57.367 56.400 0.012 0.000 0.814 259 E CB -0.143 29.563 29.700 0.011 0.000 0.762 259 E HN 0.484 nan 8.360 nan 0.000 0.460 260 K N -0.203 120.202 120.400 0.009 0.000 2.097 260 K HA -0.088 4.062 4.320 -0.283 0.000 0.206 260 K C 1.429 178.031 176.600 0.004 0.000 1.049 260 K CA 1.221 57.511 56.287 0.005 0.000 0.933 260 K CB -0.031 32.470 32.500 0.000 0.000 0.717 260 K HN 0.013 nan 8.250 nan 0.000 0.442 261 G N 1.403 110.206 108.800 0.005 0.000 3.959 261 G HA2 0.011 3.802 3.960 -0.283 0.000 0.298 261 G HA3 0.011 3.802 3.960 -0.283 0.000 0.298 261 G C 0.775 175.685 174.900 0.016 0.000 1.211 261 G CA -0.382 44.722 45.100 0.005 0.000 1.001 261 G HN 0.287 nan 8.290 nan 0.000 0.561 262 K N -0.324 120.088 120.400 0.020 0.000 2.103 262 K HA -0.054 4.096 4.320 -0.283 0.000 0.204 262 K C 1.237 177.857 176.600 0.035 0.000 1.052 262 K CA 1.226 57.529 56.287 0.026 0.000 0.945 262 K CB -0.219 32.296 32.500 0.025 0.000 0.722 262 K HN 0.221 nan 8.250 nan 0.000 0.443 263 N N 0.853 119.575 118.700 0.036 0.000 2.515 263 N HA 0.136 4.706 4.740 -0.283 0.000 0.191 263 N C -0.323 175.217 175.510 0.051 0.000 1.182 263 N CA 0.098 53.177 53.050 0.048 0.000 0.879 263 N CB 0.040 38.558 38.487 0.051 0.000 0.984 263 N HN 0.170 nan 8.380 nan 0.000 0.453 264 I N 1.662 122.256 120.570 0.039 0.000 2.352 264 I HA 0.045 4.045 4.170 -0.283 0.000 0.290 264 I C 0.275 176.420 176.117 0.046 0.000 1.036 264 I CA -0.498 60.824 61.300 0.036 0.000 1.336 264 I CB 0.685 38.695 38.000 0.017 0.000 1.407 264 I HN -0.035 nan 8.210 nan 0.000 0.497 265 K N 7.153 127.589 120.400 0.059 0.000 2.218 265 K HA 0.447 4.597 4.320 -0.283 0.000 0.276 265 K C -0.573 176.065 176.600 0.063 0.000 1.022 265 K CA -0.430 55.894 56.287 0.061 0.000 0.946 265 K CB 1.561 34.102 32.500 0.067 0.000 1.000 265 K HN 0.445 nan 8.250 nan 0.000 0.468 266 I N 3.376 123.973 120.570 0.045 0.000 2.330 266 I HA 0.153 4.153 4.170 -0.283 0.000 0.289 266 I C -0.482 175.646 176.117 0.020 0.000 1.001 266 I CA -0.672 60.654 61.300 0.044 0.000 1.193 266 I CB 0.946 38.958 38.000 0.020 0.000 1.345 266 I HN 0.332 nan 8.210 nan 0.000 0.461 267 I N 5.944 126.541 120.570 0.046 0.000 2.337 267 I HA 0.197 4.197 4.170 -0.283 0.000 0.285 267 I C 0.146 176.226 176.117 -0.062 0.000 1.041 267 I CA 0.119 61.378 61.300 -0.068 0.000 1.199 267 I CB 1.019 38.858 38.000 -0.269 0.000 1.370 267 I HN 0.405 nan 8.210 nan 0.000 0.470 268 S N 6.330 121.988 115.700 -0.070 0.000 2.488 268 S HA 0.225 4.525 4.470 -0.283 0.000 0.278 268 S C 0.179 174.750 174.600 -0.048 0.000 1.259 268 S CA -0.571 57.598 58.200 -0.052 0.000 1.061 268 S CB 0.067 63.220 63.200 -0.079 0.000 0.910 268 S HN 0.338 nan 8.310 nan 0.000 0.491 269 K N 2.911 123.305 120.400 -0.010 0.000 2.285 269 K HA 0.271 4.421 4.320 -0.283 0.000 0.286 269 K C -0.569 176.052 176.600 0.035 0.000 1.072 269 K CA -0.531 55.759 56.287 0.006 0.000 0.913 269 K CB 0.590 33.120 32.500 0.050 0.000 1.067 269 K HN 0.426 nan 8.250 nan 0.000 0.479 270 I N 4.018 124.610 120.570 0.037 0.000 2.243 270 I HA 0.032 4.033 4.170 -0.283 0.000 0.297 270 I C 0.679 176.824 176.117 0.047 0.000 1.161 270 I CA 0.366 61.696 61.300 0.050 0.000 1.298 270 I CB -0.220 37.822 38.000 0.070 0.000 1.475 270 I HN 0.659 nan 8.210 nan 0.000 0.561 271 E N 4.504 124.761 120.200 0.095 0.000 2.444 271 E HA 0.092 4.272 4.350 -0.283 0.000 0.191 271 E C -0.044 176.646 176.600 0.150 0.000 1.041 271 E CA -0.104 56.379 56.400 0.139 0.000 0.883 271 E CB 0.321 30.177 29.700 0.260 0.000 1.024 271 E HN 0.814 nan 8.360 nan 0.000 0.470 272 N N -2.901 115.849 118.700 0.083 0.000 3.322 272 N HA 0.052 4.622 4.740 -0.283 0.000 0.233 272 N C 0.060 175.588 175.510 0.031 0.000 1.399 272 N CA -0.716 52.381 53.050 0.078 0.000 0.894 272 N CB 0.629 39.234 38.487 0.197 0.000 1.440 272 N HN -0.197 nan 8.380 nan 0.000 0.503 273 H N -0.168 118.907 119.070 0.008 0.000 2.330 273 H HA -0.252 4.134 4.556 -0.282 0.000 0.290 273 H C 1.591 176.903 175.328 -0.026 0.000 1.111 273 H CA 2.727 58.766 56.048 -0.014 0.000 1.226 273 H CB 0.210 29.962 29.762 -0.017 0.000 1.355 273 H HN 0.703 nan 8.280 nan 0.000 0.485 274 E N -0.584 119.677 120.200 0.102 0.000 2.007 274 E HA -0.162 4.018 4.350 -0.283 0.000 0.194 274 E C 2.666 179.264 176.600 -0.003 0.000 0.999 274 E CA 0.859 57.268 56.400 0.016 0.000 0.811 274 E CB -0.388 29.280 29.700 -0.053 0.000 0.762 274 E HN 0.552 nan 8.360 nan 0.000 0.450 275 G N 0.625 109.399 108.800 -0.043 0.000 2.545 275 G HA2 -0.308 3.482 3.960 -0.283 0.000 0.222 275 G HA3 -0.308 3.482 3.960 -0.283 0.000 0.222 275 G C 1.621 176.566 174.900 0.076 0.000 1.126 275 G CA 1.237 46.323 45.100 -0.023 0.000 0.754 275 G HN 0.258 nan 8.290 nan 0.000 0.583 276 V N 0.358 120.304 119.914 0.053 0.000 2.244 276 V HA -0.138 3.812 4.120 -0.283 0.000 0.244 276 V C 2.917 179.064 176.094 0.088 0.000 1.042 276 V CA 2.232 64.562 62.300 0.051 0.000 1.006 276 V CB -0.516 31.282 31.823 -0.043 0.000 0.641 276 V HN 0.322 nan 8.190 nan 0.000 0.446 277 R N 0.290 120.826 120.500 0.060 0.000 2.112 277 R HA -0.167 4.003 4.340 -0.283 0.000 0.242 277 R C 1.764 178.098 176.300 0.056 0.000 1.137 277 R CA 1.734 57.866 56.100 0.053 0.000 0.944 277 R CB -0.327 30.000 30.300 0.044 0.000 0.857 277 R HN 0.516 nan 8.270 nan 0.000 0.435 278 R N 0.174 120.698 120.500 0.039 0.000 3.081 278 R HA 0.059 4.230 4.340 -0.283 0.000 0.280 278 R C 0.778 177.082 176.300 0.006 0.000 1.372 278 R CA -0.238 55.866 56.100 0.006 0.000 1.242 278 R CB -0.187 30.090 30.300 -0.038 0.000 1.316 278 R HN 0.176 nan 8.270 nan 0.000 0.585 279 F N 2.558 122.472 119.950 -0.060 0.000 2.065 279 F HA -0.255 4.102 4.527 -0.284 0.000 0.298 279 F C 1.402 177.164 175.800 -0.063 0.000 1.112 279 F CA 1.977 59.938 58.000 -0.065 0.000 1.212 279 F CB 0.133 39.096 39.000 -0.063 0.000 0.975 279 F HN 0.081 nan 8.300 nan 0.000 0.476 280 D N 0.362 120.681 120.400 -0.135 0.000 2.158 280 D HA -0.261 4.210 4.640 -0.283 0.000 0.197 280 D C 2.066 178.210 176.300 -0.261 0.000 0.995 280 D CA 1.748 55.622 54.000 -0.211 0.000 0.846 280 D CB -0.844 39.928 40.800 -0.047 0.000 0.941 280 D HN 0.714 nan 8.370 nan 0.000 0.456 281 E N 0.593 120.671 120.200 -0.202 0.000 2.204 281 E HA -0.119 4.061 4.350 -0.283 0.000 0.194 281 E C 2.102 178.558 176.600 -0.241 0.000 0.989 281 E CA 0.603 56.899 56.400 -0.174 0.000 0.824 281 E CB -0.364 29.269 29.700 -0.112 0.000 0.756 281 E HN 0.263 nan 8.360 nan 0.000 0.477 282 I N 1.042 121.413 120.570 -0.331 0.000 2.333 282 I HA -0.181 3.819 4.170 -0.283 0.000 0.246 282 I C 2.565 178.443 176.117 -0.398 0.000 1.106 282 I CA 0.539 61.624 61.300 -0.358 0.000 1.411 282 I CB -0.157 37.629 38.000 -0.356 0.000 1.082 282 I HN 0.201 nan 8.210 nan 0.000 0.420 283 L N 0.735 121.605 121.223 -0.587 0.000 2.012 283 L HA -0.281 3.889 4.340 -0.283 0.000 0.210 283 L C 2.466 179.188 176.870 -0.247 0.000 1.073 283 L CA 2.006 56.562 54.840 -0.473 0.000 0.748 283 L CB -0.377 41.355 42.059 -0.545 0.000 0.891 283 L HN 0.354 nan 8.230 nan 0.000 0.431 284 E N -0.565 119.508 120.200 -0.212 0.000 2.051 284 E HA -0.223 3.958 4.350 -0.283 0.000 0.192 284 E C 2.069 178.615 176.600 -0.089 0.000 0.991 284 E CA 1.281 57.610 56.400 -0.117 0.000 0.799 284 E CB -0.063 29.582 29.700 -0.090 0.000 0.748 284 E HN 0.596 nan 8.360 nan 0.000 0.449 285 A N 0.607 123.343 122.820 -0.139 0.000 2.066 285 A HA -0.022 4.128 4.320 -0.283 0.000 0.218 285 A C 1.234 178.751 177.584 -0.111 0.000 1.157 285 A CA 0.496 52.450 52.037 -0.137 0.000 0.670 285 A CB 0.070 18.816 19.000 -0.424 0.000 0.804 285 A HN 0.126 nan 8.150 nan 0.000 0.453 286 S N 0.113 115.735 115.700 -0.130 0.000 2.672 286 S HA 0.334 4.634 4.470 -0.283 0.000 0.276 286 S C -0.103 174.463 174.600 -0.056 0.000 1.207 286 S CA -0.524 57.619 58.200 -0.096 0.000 1.002 286 S CB 1.019 64.146 63.200 -0.121 0.000 0.998 286 S HN 0.352 nan 8.310 nan 0.000 0.542 287 D N 0.379 120.757 120.400 -0.038 0.000 2.350 287 D HA 0.301 4.771 4.640 -0.283 0.000 0.213 287 D C 0.799 177.066 176.300 -0.055 0.000 1.031 287 D CA 0.512 54.502 54.000 -0.018 0.000 0.861 287 D CB 0.489 41.295 40.800 0.011 0.000 0.926 287 D HN 0.691 nan 8.370 nan 0.000 0.520 288 G N -0.126 108.624 108.800 -0.083 0.000 2.349 288 G HA2 0.418 4.209 3.960 -0.283 0.000 0.294 288 G HA3 0.418 4.209 3.960 -0.283 0.000 0.294 288 G C -1.847 172.983 174.900 -0.116 0.000 1.380 288 G CA -0.631 44.398 45.100 -0.119 0.000 0.811 288 G HN -0.074 nan 8.290 nan 0.000 0.519 289 I N 0.209 120.709 120.570 -0.117 0.000 2.894 289 I HA 0.619 4.619 4.170 -0.283 0.000 0.302 289 I C -0.552 175.480 176.117 -0.142 0.000 1.188 289 I CA -0.758 60.495 61.300 -0.079 0.000 1.014 289 I CB 2.195 40.237 38.000 0.071 0.000 1.242 289 I HN 0.739 nan 8.210 nan 0.000 0.430 290 M N 4.777 124.294 119.600 -0.138 0.000 2.263 290 M HA 0.463 4.774 4.480 -0.283 0.000 0.295 290 M C -1.589 174.662 176.300 -0.082 0.000 1.028 290 M CA -0.643 54.554 55.300 -0.172 0.000 0.921 290 M CB 1.846 34.266 32.600 -0.301 0.000 1.601 290 M HN 0.247 nan 8.290 nan 0.000 0.440 291 V N 5.071 124.941 119.914 -0.074 0.000 2.276 291 V HA 0.287 4.237 4.120 -0.283 0.000 0.249 291 V C 0.686 176.761 176.094 -0.031 0.000 1.160 291 V CA -0.370 61.899 62.300 -0.053 0.000 1.042 291 V CB -0.037 31.749 31.823 -0.063 0.000 1.224 291 V HN 0.883 nan 8.190 nan 0.000 0.496 292 A N 5.264 128.077 122.820 -0.013 0.000 2.981 292 A HA 0.239 4.389 4.320 -0.283 0.000 0.280 292 A C 1.573 179.163 177.584 0.011 0.000 1.797 292 A CA -0.302 51.741 52.037 0.011 0.000 1.456 292 A CB -0.413 18.607 19.000 0.034 0.000 1.057 292 A HN 0.875 nan 8.150 nan 0.000 0.602 293 R N 1.531 122.034 120.500 0.006 0.000 2.139 293 R HA -0.143 4.028 4.340 -0.283 0.000 0.243 293 R C 2.215 178.523 176.300 0.014 0.000 1.145 293 R CA 1.559 57.663 56.100 0.006 0.000 0.976 293 R CB -0.537 29.768 30.300 0.008 0.000 0.866 293 R HN 0.646 nan 8.270 nan 0.000 0.449 294 G N 1.578 110.391 108.800 0.021 0.000 2.739 294 G HA2 -0.334 3.457 3.960 -0.283 0.000 0.216 294 G HA3 -0.334 3.457 3.960 -0.283 0.000 0.216 294 G C 0.919 175.832 174.900 0.022 0.000 1.298 294 G CA 1.347 46.460 45.100 0.022 0.000 0.804 294 G HN 0.205 nan 8.290 nan 0.000 0.623 295 D N -0.005 120.410 120.400 0.025 0.000 2.158 295 D HA -0.095 4.375 4.640 -0.283 0.000 0.197 295 D C 2.481 178.804 176.300 0.038 0.000 0.995 295 D CA 0.568 54.587 54.000 0.030 0.000 0.846 295 D CB -0.351 40.469 40.800 0.034 0.000 0.941 295 D HN 0.122 nan 8.370 nan 0.000 0.456 296 L N 0.898 122.137 121.223 0.026 0.000 1.989 296 L HA -0.069 4.101 4.340 -0.283 0.000 0.211 296 L C 2.271 179.140 176.870 -0.001 0.000 1.071 296 L CA 1.964 56.806 54.840 0.003 0.000 0.749 296 L CB -1.150 40.896 42.059 -0.022 0.000 0.890 296 L HN 0.088 nan 8.230 nan 0.000 0.431 297 G N -1.569 107.235 108.800 0.007 0.000 2.807 297 G HA2 -0.077 3.713 3.960 -0.283 0.000 0.207 297 G HA3 -0.077 3.713 3.960 -0.283 0.000 0.207 297 G C 1.417 176.338 174.900 0.034 0.000 1.151 297 G CA 0.487 45.595 45.100 0.013 0.000 0.800 297 G HN 0.439 nan 8.290 nan 0.000 0.523 298 I N -0.972 119.632 120.570 0.056 0.000 2.947 298 I HA 0.083 4.083 4.170 -0.283 0.000 0.263 298 I C 2.369 178.611 176.117 0.208 0.000 1.130 298 I CA 0.408 61.766 61.300 0.096 0.000 1.448 298 I CB 0.073 38.124 38.000 0.084 0.000 1.222 298 I HN 0.147 nan 8.210 nan 0.000 0.453 299 E N 1.299 121.589 120.200 0.149 0.000 2.150 299 E HA -0.067 4.114 4.350 -0.283 0.000 0.193 299 E C 0.801 177.477 176.600 0.127 0.000 0.985 299 E CA 0.769 57.261 56.400 0.152 0.000 0.814 299 E CB 0.256 30.026 29.700 0.117 0.000 0.752 299 E HN 0.476 nan 8.360 nan 0.000 0.466 300 I N -3.117 117.466 120.570 0.022 0.000 3.067 300 I HA 0.540 4.540 4.170 -0.283 0.000 0.312 300 I C -2.648 173.489 176.117 0.033 0.000 1.073 300 I CA -3.073 58.197 61.300 -0.051 0.000 1.016 300 I CB 2.042 39.864 38.000 -0.296 0.000 1.227 300 I HN -0.318 nan 8.210 nan 0.000 0.456 301 P HA 0.199 nan 4.420 nan 0.000 0.276 301 P C 0.369 177.681 177.300 0.021 0.000 1.235 301 P CA -0.049 63.078 63.100 0.046 0.000 0.772 301 P CB 1.447 33.179 31.700 0.054 0.000 0.871 302 A N 4.712 127.550 122.820 0.031 0.000 1.896 302 A HA -0.300 3.851 4.320 -0.283 0.000 0.220 302 A C 1.744 179.373 177.584 0.075 0.000 1.206 302 A CA 2.226 54.286 52.037 0.040 0.000 0.647 302 A CB -1.385 17.636 19.000 0.035 0.000 0.828 302 A HN 0.644 nan 8.150 nan 0.000 0.455 303 E N 0.388 120.639 120.200 0.086 0.000 2.284 303 E HA -0.224 3.956 4.350 -0.283 0.000 0.200 303 E C 1.494 178.200 176.600 0.177 0.000 1.008 303 E CA 1.603 58.095 56.400 0.153 0.000 0.829 303 E CB -0.234 29.535 29.700 0.116 0.000 0.744 303 E HN 0.728 nan 8.360 nan 0.000 0.491 304 K N 0.361 120.773 120.400 0.021 0.000 2.374 304 K HA 0.138 4.288 4.320 -0.283 0.000 0.196 304 K C 1.692 178.163 176.600 -0.215 0.000 1.023 304 K CA 0.181 56.375 56.287 -0.155 0.000 1.103 304 K CB 0.603 33.023 32.500 -0.133 0.000 0.848 304 K HN -0.003 nan 8.250 nan 0.000 0.528 305 V N 2.152 122.032 119.914 -0.056 0.000 2.343 305 V HA -0.278 3.673 4.120 -0.283 0.000 0.247 305 V C 2.179 178.228 176.094 -0.076 0.000 1.051 305 V CA 1.976 64.241 62.300 -0.057 0.000 1.036 305 V CB -0.769 31.060 31.823 0.009 0.000 0.654 305 V HN 0.356 nan 8.190 nan 0.000 0.451 306 F N 0.378 120.301 119.950 -0.045 0.000 2.192 306 F HA -0.181 4.176 4.527 -0.284 0.000 0.301 306 F C 1.951 177.716 175.800 -0.058 0.000 1.079 306 F CA 1.541 59.514 58.000 -0.045 0.000 1.303 306 F CB -1.161 37.821 39.000 -0.031 0.000 1.024 306 F HN 0.085 nan 8.300 nan 0.000 0.494 307 L N 0.834 121.476 121.223 -0.969 0.000 2.012 307 L HA -0.178 3.992 4.340 -0.283 0.000 0.210 307 L C 3.039 179.702 176.870 -0.345 0.000 1.073 307 L CA 1.374 55.796 54.840 -0.696 0.000 0.748 307 L CB -1.260 40.401 42.059 -0.664 0.000 0.891 307 L HN 0.378 nan 8.230 nan 0.000 0.431 308 A N -0.394 122.249 122.820 -0.296 0.000 1.898 308 A HA -0.263 3.887 4.320 -0.283 0.000 0.216 308 A C 2.291 179.744 177.584 -0.218 0.000 1.181 308 A CA 1.726 53.615 52.037 -0.247 0.000 0.620 308 A CB -0.604 18.264 19.000 -0.220 0.000 0.819 308 A HN 0.543 nan 8.150 nan 0.000 0.442 309 Q N 0.036 119.747 119.800 -0.149 0.000 2.084 309 Q HA -0.223 3.947 4.340 -0.283 0.000 0.202 309 Q C 1.818 177.756 176.000 -0.103 0.000 0.978 309 Q CA 1.873 57.614 55.803 -0.104 0.000 0.844 309 Q CB -0.213 28.505 28.738 -0.033 0.000 0.898 309 Q HN 0.625 nan 8.270 nan 0.000 0.426 310 K N 0.090 120.442 120.400 -0.080 0.000 2.057 310 K HA -0.145 4.005 4.320 -0.283 0.000 0.207 310 K C 2.239 178.771 176.600 -0.114 0.000 1.049 310 K CA 1.310 57.559 56.287 -0.062 0.000 0.931 310 K CB -0.314 32.180 32.500 -0.011 0.000 0.714 310 K HN 0.370 nan 8.250 nan 0.000 0.440 311 M N 1.622 121.119 119.600 -0.171 0.000 2.077 311 M HA -0.137 4.173 4.480 -0.283 0.000 0.261 311 M C 2.067 178.193 176.300 -0.290 0.000 1.070 311 M CA 1.537 56.712 55.300 -0.208 0.000 1.125 311 M CB -0.381 32.076 32.600 -0.237 0.000 1.339 311 M HN 0.049 nan 8.290 nan 0.000 0.409 312 I N 0.373 120.695 120.570 -0.413 0.000 2.151 312 I HA -0.357 3.643 4.170 -0.283 0.000 0.243 312 I C 2.519 178.481 176.117 -0.258 0.000 1.080 312 I CA 1.679 62.635 61.300 -0.573 0.000 1.339 312 I CB -0.967 36.734 38.000 -0.498 0.000 1.039 312 I HN 0.358 nan 8.210 nan 0.000 0.409 313 I N 0.567 121.041 120.570 -0.160 0.000 2.286 313 I HA -0.142 3.859 4.170 -0.283 0.000 0.245 313 I C 2.733 178.817 176.117 -0.055 0.000 1.104 313 I CA 1.327 62.580 61.300 -0.078 0.000 1.397 313 I CB -0.690 37.275 38.000 -0.058 0.000 1.072 313 I HN 0.205 nan 8.210 nan 0.000 0.417 314 G N 0.511 109.270 108.800 -0.069 0.000 2.446 314 G HA2 -0.290 3.500 3.960 -0.283 0.000 0.217 314 G HA3 -0.290 3.500 3.960 -0.283 0.000 0.217 314 G C 1.770 176.653 174.900 -0.028 0.000 1.168 314 G CA 0.700 45.771 45.100 -0.047 0.000 0.771 314 G HN 0.218 nan 8.290 nan 0.000 0.551 315 R N -0.809 119.674 120.500 -0.028 0.000 2.096 315 R HA -0.017 4.153 4.340 -0.283 0.000 0.235 315 R C 2.687 179.042 176.300 0.090 0.000 1.127 315 R CA 1.371 57.500 56.100 0.048 0.000 0.968 315 R CB -0.635 29.737 30.300 0.120 0.000 0.861 315 R HN 0.421 nan 8.270 nan 0.000 0.440 316 C N -0.183 119.167 119.300 0.083 0.000 2.453 316 C HA -0.008 4.283 4.460 -0.283 0.000 0.277 316 C C 2.100 177.102 174.990 0.021 0.000 1.262 316 C CA 0.690 59.753 59.018 0.075 0.000 1.718 316 C CB -1.126 26.653 27.740 0.065 0.000 2.031 316 C HN 0.614 nan 8.230 nan 0.000 0.480 317 N N 0.185 118.885 118.700 -0.000 0.000 2.094 317 N HA -0.196 4.374 4.740 -0.283 0.000 0.191 317 N C 2.089 177.569 175.510 -0.051 0.000 1.023 317 N CA 0.961 53.997 53.050 -0.023 0.000 0.857 317 N CB -0.257 38.216 38.487 -0.023 0.000 1.013 317 N HN 0.479 nan 8.380 nan 0.000 0.426 318 R N 0.938 121.419 120.500 -0.031 0.000 2.094 318 R HA -0.146 4.025 4.340 -0.283 0.000 0.239 318 R C 1.977 178.259 176.300 -0.031 0.000 1.137 318 R CA 1.758 57.840 56.100 -0.031 0.000 0.943 318 R CB -0.253 30.050 30.300 0.005 0.000 0.850 318 R HN 0.212 nan 8.270 nan 0.000 0.433 319 A N -0.818 122.000 122.820 -0.003 0.000 2.119 319 A HA 0.146 4.296 4.320 -0.283 0.000 0.216 319 A C 1.225 178.805 177.584 -0.006 0.000 1.152 319 A CA 1.024 53.066 52.037 0.007 0.000 0.708 319 A CB 0.002 19.014 19.000 0.020 0.000 0.805 319 A HN 0.601 nan 8.150 nan 0.000 0.460 320 G N -0.564 108.223 108.800 -0.021 0.000 2.171 320 G HA2 -0.185 3.605 3.960 -0.283 0.000 0.238 320 G HA3 -0.185 3.605 3.960 -0.283 0.000 0.238 320 G C -0.198 174.751 174.900 0.082 0.000 1.039 320 G CA 0.253 45.357 45.100 0.007 0.000 0.759 320 G HN 0.456 nan 8.290 nan 0.000 0.501 321 K N 0.651 121.081 120.400 0.049 0.000 2.376 321 K HA 0.439 4.589 4.320 -0.283 0.000 0.257 321 K C -2.656 173.911 176.600 -0.056 0.000 0.939 321 K CA -1.983 54.314 56.287 0.017 0.000 0.809 321 K CB 2.785 35.280 32.500 -0.010 0.000 1.121 321 K HN 0.000 nan 8.250 nan 0.000 0.425 322 P HA -0.033 nan 4.420 nan 0.000 0.265 322 P C -0.576 176.608 177.300 -0.194 0.000 1.187 322 P CA -0.222 62.676 63.100 -0.337 0.000 0.766 322 P CB 0.623 31.927 31.700 -0.661 0.000 0.820 323 V N 4.618 124.443 119.914 -0.148 0.000 2.760 323 V HA 0.534 4.484 4.120 -0.283 0.000 0.309 323 V C -0.975 175.050 176.094 -0.114 0.000 1.077 323 V CA -0.930 61.304 62.300 -0.110 0.000 0.910 323 V CB 1.652 33.441 31.823 -0.058 0.000 1.008 323 V HN 0.299 nan 8.190 nan 0.000 0.424 324 I N 6.191 126.679 120.570 -0.137 0.000 2.406 324 I HA 0.437 4.437 4.170 -0.283 0.000 0.290 324 I C -0.409 175.653 176.117 -0.092 0.000 0.999 324 I CA -0.429 60.795 61.300 -0.126 0.000 1.124 324 I CB 1.655 39.522 38.000 -0.221 0.000 1.289 324 I HN 0.663 nan 8.210 nan 0.000 0.441 325 C N 6.648 125.919 119.300 -0.049 0.000 2.295 325 C HA 0.887 5.177 4.460 -0.283 0.000 0.331 325 C C 0.448 175.433 174.990 -0.009 0.000 1.280 325 C CA -0.017 58.984 59.018 -0.029 0.000 1.746 325 C CB -0.128 27.605 27.740 -0.013 0.000 2.328 325 C HN 0.891 nan 8.230 nan 0.000 0.521 326 A N 4.075 126.893 122.820 -0.004 0.000 2.437 326 A HA 0.920 5.071 4.320 -0.283 0.000 0.292 326 A C -0.020 177.580 177.584 0.026 0.000 1.173 326 A CA -0.186 51.862 52.037 0.019 0.000 0.785 326 A CB 0.771 19.784 19.000 0.022 0.000 1.351 326 A HN 1.396 nan 8.150 nan 0.000 0.431 327 T N 1.122 115.699 114.554 0.039 0.000 0.732 327 T HA -0.100 4.080 4.350 -0.283 0.000 0.754 327 T C 0.051 174.771 174.700 0.034 0.000 0.989 327 T CA 1.282 63.405 62.100 0.038 0.000 3.981 327 T CB -1.327 67.562 68.868 0.034 0.000 2.250 327 T HN 1.450 nan 8.240 nan 0.000 0.392 328 Q N -0.239 119.583 119.800 0.037 0.000 2.465 328 Q HA -0.238 3.932 4.340 -0.283 0.000 0.248 328 Q C 1.477 177.495 176.000 0.030 0.000 0.819 328 Q CA 1.476 57.299 55.803 0.032 0.000 1.219 328 Q CB -1.348 27.406 28.738 0.027 0.000 1.472 328 Q HN 0.867 nan 8.270 nan 0.000 0.630 329 M N -0.755 118.865 119.600 0.033 0.000 2.229 329 M HA -0.087 4.224 4.480 -0.283 0.000 0.264 329 M C 0.750 177.067 176.300 0.029 0.000 1.063 329 M CA 1.181 56.499 55.300 0.030 0.000 1.114 329 M CB 0.127 32.746 32.600 0.032 0.000 1.387 329 M HN 0.127 nan 8.290 nan 0.000 0.420 330 L N -0.414 120.830 121.223 0.035 0.000 3.320 330 L HA 0.231 4.401 4.340 -0.283 0.000 0.331 330 L C 1.185 178.080 176.870 0.042 0.000 1.306 330 L CA 0.197 55.059 54.840 0.036 0.000 0.892 330 L CB -0.048 42.036 42.059 0.042 0.000 1.337 330 L HN 0.106 nan 8.230 nan 0.000 0.604 331 E N -0.657 119.566 120.200 0.039 0.000 2.209 331 E HA -0.231 3.949 4.350 -0.283 0.000 0.196 331 E C 1.917 178.544 176.600 0.046 0.000 0.993 331 E CA 1.382 57.808 56.400 0.043 0.000 0.819 331 E CB 0.395 30.117 29.700 0.036 0.000 0.745 331 E HN 0.507 nan 8.360 nan 0.000 0.477 332 S N 0.624 116.346 115.700 0.037 0.000 2.374 332 S HA -0.187 4.113 4.470 -0.283 0.000 0.227 332 S C 1.912 176.546 174.600 0.058 0.000 1.037 332 S CA 1.234 59.456 58.200 0.036 0.000 1.024 332 S CB -0.135 63.076 63.200 0.018 0.000 0.861 332 S HN 0.241 nan 8.310 nan 0.000 0.456 333 M N 0.999 120.637 119.600 0.064 0.000 2.623 333 M HA -0.027 4.283 4.480 -0.283 0.000 0.258 333 M C 1.570 177.986 176.300 0.194 0.000 1.067 333 M CA 0.677 56.041 55.300 0.107 0.000 1.068 333 M CB -0.492 32.154 32.600 0.078 0.000 1.409 333 M HN 0.388 nan 8.290 nan 0.000 0.504 334 I N 0.280 120.931 120.570 0.134 0.000 2.286 334 I HA -0.245 3.755 4.170 -0.283 0.000 0.248 334 I C 1.959 178.162 176.117 0.143 0.000 1.115 334 I CA 1.509 62.879 61.300 0.116 0.000 1.392 334 I CB -0.449 37.595 38.000 0.073 0.000 1.065 334 I HN 0.343 nan 8.210 nan 0.000 0.418 335 K N 0.309 120.813 120.400 0.173 0.000 2.438 335 K HA 0.259 4.409 4.320 -0.283 0.000 0.206 335 K C -0.005 176.775 176.600 0.300 0.000 1.081 335 K CA 0.072 56.477 56.287 0.197 0.000 1.053 335 K CB 1.248 33.811 32.500 0.106 0.000 0.908 335 K HN 0.172 nan 8.250 nan 0.000 0.556 336 K N 0.512 121.062 120.400 0.250 0.000 2.477 336 K HA 0.240 4.390 4.320 -0.283 0.000 0.255 336 K C -2.388 174.002 176.600 -0.349 0.000 0.952 336 K CA -1.780 54.514 56.287 0.012 0.000 0.826 336 K CB 2.546 35.035 32.500 -0.019 0.000 1.331 336 K HN -0.309 nan 8.250 nan 0.000 0.437 337 P HA 0.093 nan 4.420 nan 0.000 0.255 337 P C -0.747 176.330 177.300 -0.372 0.000 1.248 337 P CA 0.204 62.733 63.100 -0.952 0.000 0.807 337 P CB 0.557 31.738 31.700 -0.864 0.000 1.150 338 R N 0.563 120.926 120.500 -0.229 0.000 2.522 338 R HA 0.400 4.570 4.340 -0.283 0.000 0.283 338 R C -2.828 173.432 176.300 -0.067 0.000 1.074 338 R CA -1.900 54.129 56.100 -0.118 0.000 0.925 338 R CB 2.427 32.667 30.300 -0.101 0.000 1.205 338 R HN -0.060 nan 8.270 nan 0.000 0.436 339 P HA 0.080 nan 4.420 nan 0.000 0.276 339 P C -0.287 177.005 177.300 -0.014 0.000 1.261 339 P CA -0.362 62.729 63.100 -0.015 0.000 0.800 339 P CB 0.686 32.384 31.700 -0.003 0.000 1.066 340 T N -1.301 113.249 114.554 -0.007 0.000 2.882 340 T HA 0.207 4.388 4.350 -0.283 0.000 0.287 340 T C 1.441 176.136 174.700 -0.008 0.000 1.014 340 T CA -0.661 61.434 62.100 -0.008 0.000 1.049 340 T CB 0.438 69.302 68.868 -0.005 0.000 1.001 340 T HN 0.167 nan 8.240 nan 0.000 0.525 341 R N 1.366 121.859 120.500 -0.011 0.000 2.139 341 R HA -0.076 4.095 4.340 -0.283 0.000 0.243 341 R C 2.536 178.829 176.300 -0.012 0.000 1.145 341 R CA 1.524 57.617 56.100 -0.012 0.000 0.976 341 R CB -1.669 28.623 30.300 -0.014 0.000 0.866 341 R HN 0.874 nan 8.270 nan 0.000 0.449 342 A N 1.051 123.864 122.820 -0.011 0.000 1.968 342 A HA -0.129 4.021 4.320 -0.283 0.000 0.217 342 A C 1.888 179.468 177.584 -0.006 0.000 1.169 342 A CA 1.125 53.156 52.037 -0.011 0.000 0.638 342 A CB -0.165 18.828 19.000 -0.012 0.000 0.812 342 A HN 0.349 nan 8.150 nan 0.000 0.446 343 E N -0.534 119.666 120.200 -0.001 0.000 2.216 343 E HA 0.006 4.186 4.350 -0.283 0.000 0.192 343 E C 2.039 178.643 176.600 0.006 0.000 0.988 343 E CA 0.513 56.917 56.400 0.005 0.000 0.834 343 E CB -0.231 29.476 29.700 0.011 0.000 0.772 343 E HN 0.583 nan 8.360 nan 0.000 0.479 344 G N 1.311 110.112 108.800 0.002 0.000 2.404 344 G HA2 -0.316 3.474 3.960 -0.283 0.000 0.215 344 G HA3 -0.316 3.474 3.960 -0.283 0.000 0.215 344 G C 1.749 176.650 174.900 0.001 0.000 1.174 344 G CA 1.113 46.215 45.100 0.002 0.000 0.780 344 G HN 0.392 nan 8.290 nan 0.000 0.537 345 S N 0.924 116.622 115.700 -0.004 0.000 2.356 345 S HA -0.194 4.106 4.470 -0.283 0.000 0.223 345 S C 1.940 176.540 174.600 -0.000 0.000 1.032 345 S CA 1.930 60.126 58.200 -0.006 0.000 1.005 345 S CB -0.584 62.606 63.200 -0.015 0.000 0.867 345 S HN 0.283 nan 8.310 nan 0.000 0.449 346 D N 1.224 121.625 120.400 0.001 0.000 2.116 346 D HA -0.106 4.364 4.640 -0.283 0.000 0.193 346 D C 1.860 178.168 176.300 0.014 0.000 0.998 346 D CA 1.519 55.524 54.000 0.008 0.000 0.836 346 D CB -0.488 40.318 40.800 0.011 0.000 0.951 346 D HN 0.331 nan 8.370 nan 0.000 0.449 347 V N 0.395 120.318 119.914 0.015 0.000 2.358 347 V HA -0.131 3.819 4.120 -0.283 0.000 0.246 347 V C 2.480 178.586 176.094 0.019 0.000 1.047 347 V CA 1.731 64.043 62.300 0.020 0.000 1.035 347 V CB -0.716 31.121 31.823 0.023 0.000 0.658 347 V HN 0.317 nan 8.190 nan 0.000 0.452 348 A N -0.179 122.649 122.820 0.014 0.000 1.968 348 A HA -0.138 4.013 4.320 -0.283 0.000 0.217 348 A C 2.087 179.682 177.584 0.019 0.000 1.169 348 A CA 1.424 53.469 52.037 0.014 0.000 0.638 348 A CB -0.507 18.497 19.000 0.006 0.000 0.812 348 A HN 0.559 nan 8.150 nan 0.000 0.446 349 N N 0.525 119.235 118.700 0.017 0.000 2.142 349 N HA -0.092 4.478 4.740 -0.283 0.000 0.186 349 N C 1.934 177.462 175.510 0.029 0.000 1.023 349 N CA 1.333 54.398 53.050 0.025 0.000 0.852 349 N CB -0.364 38.135 38.487 0.019 0.000 0.998 349 N HN 0.437 nan 8.380 nan 0.000 0.424 350 A N 0.767 123.602 122.820 0.025 0.000 2.024 350 A HA -0.081 4.070 4.320 -0.283 0.000 0.220 350 A C 2.469 180.067 177.584 0.023 0.000 1.164 350 A CA 1.088 53.139 52.037 0.023 0.000 0.643 350 A CB -0.561 18.450 19.000 0.019 0.000 0.806 350 A HN 0.114 nan 8.150 nan 0.000 0.451 351 V N -0.674 119.255 119.914 0.026 0.000 2.453 351 V HA -0.156 3.795 4.120 -0.283 0.000 0.247 351 V C 2.424 178.538 176.094 0.033 0.000 1.048 351 V CA 1.529 63.847 62.300 0.030 0.000 1.049 351 V CB -0.494 31.346 31.823 0.029 0.000 0.672 351 V HN 0.474 nan 8.190 nan 0.000 0.457 352 L N 0.001 121.246 121.223 0.036 0.000 2.072 352 L HA -0.093 4.077 4.340 -0.283 0.000 0.205 352 L C 2.158 179.057 176.870 0.048 0.000 1.079 352 L CA 1.765 56.633 54.840 0.047 0.000 0.752 352 L CB -1.164 40.933 42.059 0.063 0.000 0.906 352 L HN 0.327 nan 8.230 nan 0.000 0.436 353 D N -0.083 120.342 120.400 0.041 0.000 2.271 353 D HA -0.087 4.383 4.640 -0.283 0.000 0.207 353 D C 1.614 177.926 176.300 0.019 0.000 0.983 353 D CA 1.366 55.383 54.000 0.029 0.000 0.878 353 D CB -0.113 40.699 40.800 0.021 0.000 0.920 353 D HN 0.457 nan 8.370 nan 0.000 0.479 354 G N -0.534 108.279 108.800 0.022 0.000 2.141 354 G HA2 -0.058 3.732 3.960 -0.283 0.000 0.164 354 G HA3 -0.058 3.732 3.960 -0.283 0.000 0.164 354 G C 0.317 175.226 174.900 0.015 0.000 1.009 354 G CA 0.051 45.164 45.100 0.022 0.000 0.677 354 G HN 0.584 nan 8.290 nan 0.000 0.508 355 A N 0.088 122.915 122.820 0.011 0.000 2.477 355 A HA 0.537 4.687 4.320 -0.283 0.000 0.246 355 A C 1.252 178.843 177.584 0.010 0.000 1.078 355 A CA 0.796 52.833 52.037 0.000 0.000 0.770 355 A CB 0.351 19.348 19.000 -0.004 0.000 1.011 355 A HN 0.206 nan 8.150 nan 0.000 0.494 356 D N 0.490 120.885 120.400 -0.008 0.000 2.123 356 D HA -0.008 4.462 4.640 -0.283 0.000 0.200 356 D C 0.199 176.506 176.300 0.012 0.000 0.976 356 D CA 1.363 55.364 54.000 0.001 0.000 0.831 356 D CB 0.057 40.823 40.800 -0.057 0.000 0.974 356 D HN 0.568 nan 8.370 nan 0.000 0.469 357 C N 0.464 119.758 119.300 -0.009 0.000 2.802 357 C HA 0.659 4.949 4.460 -0.283 0.000 0.307 357 C C 0.039 175.035 174.990 0.010 0.000 1.222 357 C CA -1.148 57.875 59.018 0.009 0.000 1.580 357 C CB 1.693 29.434 27.740 0.001 0.000 2.119 357 C HN 0.181 nan 8.230 nan 0.000 0.479 358 I N 0.396 120.984 120.570 0.030 0.000 2.693 358 I HA 0.808 4.808 4.170 -0.283 0.000 0.303 358 I C -0.693 175.450 176.117 0.044 0.000 1.025 358 I CA -0.783 60.537 61.300 0.033 0.000 1.086 358 I CB 1.642 39.664 38.000 0.036 0.000 1.268 358 I HN 0.794 nan 8.210 nan 0.000 0.440 359 M N 5.805 125.433 119.600 0.046 0.000 2.457 359 M HA 0.608 4.918 4.480 -0.283 0.000 0.300 359 M C -2.283 174.054 176.300 0.063 0.000 1.141 359 M CA -0.635 54.703 55.300 0.062 0.000 0.901 359 M CB 2.457 35.108 32.600 0.085 0.000 1.687 359 M HN 0.713 nan 8.290 nan 0.000 0.449 360 L N 3.226 124.490 121.223 0.069 0.000 2.322 360 L HA 0.545 4.715 4.340 -0.283 0.000 0.281 360 L C -0.124 176.790 176.870 0.073 0.000 1.014 360 L CA -0.254 54.626 54.840 0.066 0.000 0.815 360 L CB 2.132 44.228 42.059 0.062 0.000 1.247 360 L HN 0.898 nan 8.230 nan 0.000 0.421 361 S N 1.113 116.855 115.700 0.071 0.000 3.200 361 S HA 0.173 4.474 4.470 -0.283 0.000 0.173 361 S C 1.569 176.212 174.600 0.072 0.000 0.768 361 S CA 0.329 58.574 58.200 0.075 0.000 1.018 361 S CB -0.332 62.912 63.200 0.073 0.000 0.769 361 S HN 0.804 nan 8.310 nan 0.000 0.736 362 G N 1.141 109.981 108.800 0.068 0.000 2.498 362 G HA2 -0.138 3.653 3.960 -0.283 0.000 0.219 362 G HA3 -0.138 3.653 3.960 -0.283 0.000 0.219 362 G C 0.939 175.876 174.900 0.062 0.000 1.119 362 G CA 0.825 45.964 45.100 0.065 0.000 0.766 362 G HN 0.542 nan 8.290 nan 0.000 0.552 363 E N 0.047 120.286 120.200 0.065 0.000 2.160 363 E HA -0.090 4.090 4.350 -0.283 0.000 0.195 363 E C 2.598 179.240 176.600 0.070 0.000 0.991 363 E CA 1.685 58.128 56.400 0.071 0.000 0.810 363 E CB -0.093 29.650 29.700 0.072 0.000 0.742 363 E HN 0.588 nan 8.360 nan 0.000 0.466 364 T N -3.789 110.804 114.554 0.064 0.000 2.975 364 T HA 0.454 4.634 4.350 -0.283 0.000 0.257 364 T C 1.592 176.327 174.700 0.058 0.000 1.003 364 T CA 0.148 62.283 62.100 0.059 0.000 0.932 364 T CB 0.618 69.521 68.868 0.058 0.000 1.087 364 T HN 0.115 nan 8.240 nan 0.000 0.512 365 A N 1.419 124.278 122.820 0.065 0.000 2.115 365 A HA 0.474 4.625 4.320 -0.283 0.000 0.211 365 A C 1.909 179.531 177.584 0.064 0.000 1.169 365 A CA 0.288 52.370 52.037 0.075 0.000 0.787 365 A CB 0.048 19.105 19.000 0.094 0.000 0.858 365 A HN 0.429 nan 8.150 nan 0.000 0.474 366 K N -1.498 118.931 120.400 0.048 0.000 2.589 366 K HA 0.186 4.336 4.320 -0.283 0.000 0.218 366 K C 0.906 177.511 176.600 0.009 0.000 1.468 366 K CA 0.330 56.635 56.287 0.030 0.000 1.002 366 K CB 0.933 33.453 32.500 0.033 0.000 1.200 366 K HN 0.319 nan 8.250 nan 0.000 0.614 367 G N 0.755 109.564 108.800 0.016 0.000 2.636 367 G HA2 -0.038 3.752 3.960 -0.283 0.000 0.246 367 G HA3 -0.038 3.752 3.960 -0.283 0.000 0.246 367 G C -0.057 174.798 174.900 -0.075 0.000 1.216 367 G CA -0.158 44.941 45.100 -0.003 0.000 0.854 367 G HN -0.027 nan 8.290 nan 0.000 0.572 368 D N -1.023 119.269 120.400 -0.181 0.000 2.323 368 D HA 0.020 4.490 4.640 -0.283 0.000 0.209 368 D C 0.110 175.976 176.300 -0.723 0.000 0.973 368 D CA 1.033 54.755 54.000 -0.465 0.000 0.874 368 D CB 0.129 40.536 40.800 -0.654 0.000 0.930 368 D HN 0.378 nan 8.370 nan 0.000 0.521 369 Y N -0.606 119.707 120.300 0.022 0.000 2.480 369 Y HA 0.259 4.638 4.550 -0.284 0.000 0.356 369 Y C -1.696 174.219 175.900 0.024 0.000 0.922 369 Y CA -2.136 55.977 58.100 0.021 0.000 1.146 369 Y CB 1.019 39.492 38.460 0.020 0.000 1.185 369 Y HN -0.063 nan 8.280 nan 0.000 0.624 370 P HA -0.202 nan 4.420 nan 0.000 0.211 370 P C 1.644 178.996 177.300 0.087 0.000 1.179 370 P CA 1.605 64.753 63.100 0.081 0.000 0.910 370 P CB 0.466 32.194 31.700 0.045 0.000 0.785 371 L N -0.895 120.377 121.223 0.082 0.000 2.131 371 L HA -0.155 4.015 4.340 -0.283 0.000 0.210 371 L C 2.280 179.195 176.870 0.076 0.000 1.092 371 L CA 1.540 56.420 54.840 0.067 0.000 0.759 371 L CB -1.088 41.006 42.059 0.059 0.000 0.903 371 L HN -0.035 nan 8.230 nan 0.000 0.435 372 E N 0.378 120.648 120.200 0.116 0.000 2.268 372 E HA -0.118 4.062 4.350 -0.283 0.000 0.195 372 E C 2.173 178.816 176.600 0.073 0.000 0.995 372 E CA 1.077 57.532 56.400 0.093 0.000 0.836 372 E CB -0.164 29.595 29.700 0.098 0.000 0.763 372 E HN 0.451 nan 8.360 nan 0.000 0.491 373 A N 0.203 123.078 122.820 0.091 0.000 1.878 373 A HA -0.049 4.101 4.320 -0.283 0.000 0.213 373 A C 2.384 180.007 177.584 0.065 0.000 1.192 373 A CA 0.746 52.828 52.037 0.076 0.000 0.619 373 A CB -0.556 18.497 19.000 0.088 0.000 0.837 373 A HN 0.141 nan 8.150 nan 0.000 0.446 374 V N 0.385 120.335 119.914 0.059 0.000 2.332 374 V HA -0.304 3.647 4.120 -0.283 0.000 0.248 374 V C 2.671 178.803 176.094 0.064 0.000 1.055 374 V CA 2.380 64.712 62.300 0.053 0.000 1.038 374 V CB -0.842 31.000 31.823 0.031 0.000 0.651 374 V HN 0.538 nan 8.190 nan 0.000 0.450 375 R N -0.911 119.617 120.500 0.047 0.000 2.103 375 R HA -0.237 3.933 4.340 -0.283 0.000 0.242 375 R C 2.234 178.595 176.300 0.102 0.000 1.142 375 R CA 2.119 58.251 56.100 0.053 0.000 0.960 375 R CB -0.464 29.856 30.300 0.034 0.000 0.858 375 R HN 0.394 nan 8.270 nan 0.000 0.439 376 M N 0.774 120.419 119.600 0.075 0.000 2.175 376 M HA -0.159 4.152 4.480 -0.283 0.000 0.264 376 M C 1.956 178.305 176.300 0.081 0.000 1.063 376 M CA 1.711 57.052 55.300 0.068 0.000 1.119 376 M CB 0.060 32.685 32.600 0.041 0.000 1.377 376 M HN 0.070 nan 8.290 nan 0.000 0.415 377 Q N -1.686 118.169 119.800 0.091 0.000 2.167 377 Q HA -0.239 3.931 4.340 -0.283 0.000 0.202 377 Q C 1.961 178.039 176.000 0.130 0.000 0.970 377 Q CA 1.836 57.693 55.803 0.091 0.000 0.855 377 Q CB -0.317 28.471 28.738 0.083 0.000 0.911 377 Q HN 0.782 nan 8.270 nan 0.000 0.438 378 H N -0.506 118.585 119.070 0.034 0.000 2.462 378 H HA -0.064 4.316 4.556 -0.293 0.000 0.292 378 H C 1.715 177.065 175.328 0.036 0.000 1.049 378 H CA 0.574 56.645 56.048 0.039 0.000 1.334 378 H CB 0.270 30.059 29.762 0.044 0.000 1.404 378 H HN 0.079 nan 8.280 nan 0.000 0.544 379 L N 0.586 121.883 121.223 0.125 0.000 2.027 379 L HA -0.108 4.062 4.340 -0.283 0.000 0.206 379 L C 2.316 179.167 176.870 -0.032 0.000 1.074 379 L CA 1.361 56.220 54.840 0.031 0.000 0.745 379 L CB -0.677 41.428 42.059 0.076 0.000 0.898 379 L HN 0.449 nan 8.230 nan 0.000 0.433 380 I N -0.861 119.708 120.570 -0.002 0.000 2.113 380 I HA -0.333 3.667 4.170 -0.283 0.000 0.238 380 I C 2.586 178.691 176.117 -0.020 0.000 1.070 380 I CA 1.338 62.635 61.300 -0.005 0.000 1.332 380 I CB -0.687 37.320 38.000 0.012 0.000 1.044 380 I HN 0.225 nan 8.210 nan 0.000 0.402 381 A N 0.845 123.652 122.820 -0.020 0.000 1.997 381 A HA -0.230 3.920 4.320 -0.283 0.000 0.221 381 A C 2.341 179.897 177.584 -0.047 0.000 1.172 381 A CA 1.642 53.667 52.037 -0.021 0.000 0.645 381 A CB -0.628 18.369 19.000 -0.005 0.000 0.813 381 A HN 0.371 nan 8.150 nan 0.000 0.454 382 R N -1.124 119.310 120.500 -0.111 0.000 2.193 382 R HA -0.051 4.119 4.340 -0.283 0.000 0.213 382 R C 1.908 178.180 176.300 -0.047 0.000 1.055 382 R CA 1.347 57.383 56.100 -0.108 0.000 0.995 382 R CB -0.119 30.075 30.300 -0.176 0.000 0.893 382 R HN 0.724 nan 8.270 nan 0.000 0.459 383 E N 0.725 120.903 120.200 -0.038 0.000 2.166 383 E HA 0.049 4.229 4.350 -0.283 0.000 0.192 383 E C 1.808 178.407 176.600 -0.001 0.000 0.967 383 E CA 0.770 57.159 56.400 -0.018 0.000 0.840 383 E CB 0.111 29.798 29.700 -0.021 0.000 0.795 383 E HN 0.241 nan 8.360 nan 0.000 0.470 384 A N 0.766 123.588 122.820 0.002 0.000 1.930 384 A HA -0.156 3.994 4.320 -0.283 0.000 0.217 384 A C 1.902 179.506 177.584 0.034 0.000 1.175 384 A CA 1.461 53.507 52.037 0.015 0.000 0.627 384 A CB -0.488 18.521 19.000 0.016 0.000 0.815 384 A HN 0.265 nan 8.150 nan 0.000 0.443 385 E N -0.294 119.930 120.200 0.040 0.000 2.209 385 E HA -0.110 4.071 4.350 -0.283 0.000 0.196 385 E C 2.014 178.694 176.600 0.133 0.000 0.993 385 E CA 0.898 57.345 56.400 0.078 0.000 0.819 385 E CB -0.194 29.548 29.700 0.070 0.000 0.745 385 E HN 0.646 nan 8.360 nan 0.000 0.477 386 A N 0.665 123.546 122.820 0.101 0.000 2.081 386 A HA 0.198 4.349 4.320 -0.283 0.000 0.214 386 A C 2.174 179.848 177.584 0.149 0.000 1.158 386 A CA 0.848 52.970 52.037 0.142 0.000 0.724 386 A CB -0.004 19.036 19.000 0.067 0.000 0.826 386 A HN 0.243 nan 8.150 nan 0.000 0.463 387 A N -0.359 122.512 122.820 0.084 0.000 2.206 387 A HA 0.308 4.459 4.320 -0.283 0.000 0.211 387 A C 1.161 178.836 177.584 0.152 0.000 1.158 387 A CA 0.129 52.206 52.037 0.065 0.000 0.761 387 A CB -0.555 18.452 19.000 0.011 0.000 0.801 387 A HN 0.580 nan 8.150 nan 0.000 0.473 388 M N -1.464 118.164 119.600 0.047 0.000 2.198 388 M HA 0.245 4.556 4.480 -0.283 0.000 0.315 388 M C -0.175 176.041 176.300 -0.140 0.000 1.134 388 M CA -0.006 55.228 55.300 -0.109 0.000 1.171 388 M CB 0.215 32.625 32.600 -0.315 0.000 1.413 388 M HN 0.182 nan 8.290 nan 0.000 0.467 389 F N 2.306 121.999 119.950 -0.429 0.000 2.344 389 F HA 0.288 4.645 4.527 -0.285 0.000 0.344 389 F C 1.103 176.750 175.800 -0.254 0.000 1.140 389 F CA -0.918 56.810 58.000 -0.452 0.000 1.256 389 F CB -0.682 38.017 39.000 -0.501 0.000 1.573 389 F HN 0.574 nan 8.300 nan 0.000 0.547 390 H N 2.301 121.410 119.070 0.065 0.000 2.353 390 H HA -0.164 4.222 4.556 -0.283 0.000 0.300 390 H C 2.281 177.480 175.328 -0.214 0.000 1.090 390 H CA 1.517 57.512 56.048 -0.087 0.000 1.327 390 H CB 0.124 29.741 29.762 -0.241 0.000 1.383 390 H HN 0.476 nan 8.280 nan 0.000 0.508 391 R N 1.876 122.237 120.500 -0.231 0.000 2.080 391 R HA -0.174 3.996 4.340 -0.283 0.000 0.236 391 R C 2.176 178.339 176.300 -0.229 0.000 1.137 391 R CA 1.814 57.765 56.100 -0.247 0.000 0.943 391 R CB -0.098 30.056 30.300 -0.242 0.000 0.846 391 R HN 0.065 nan 8.270 nan 0.000 0.431 392 K N 0.603 120.627 120.400 -0.627 0.000 1.978 392 K HA -0.165 3.985 4.320 -0.283 0.000 0.214 392 K C 2.107 178.602 176.600 -0.176 0.000 1.049 392 K CA 1.579 57.575 56.287 -0.486 0.000 0.939 392 K CB -0.692 31.380 32.500 -0.713 0.000 0.721 392 K HN 0.156 nan 8.250 nan 0.000 0.441 393 L N 0.479 121.631 121.223 -0.119 0.000 2.034 393 L HA -0.206 3.964 4.340 -0.283 0.000 0.217 393 L C 2.059 178.981 176.870 0.086 0.000 1.077 393 L CA 1.852 56.698 54.840 0.010 0.000 0.769 393 L CB -0.996 41.092 42.059 0.049 0.000 0.890 393 L HN 0.334 nan 8.230 nan 0.000 0.435 394 F N 0.545 120.540 119.950 0.075 0.000 2.095 394 F HA -0.250 4.107 4.527 -0.284 0.000 0.298 394 F C 2.383 178.253 175.800 0.117 0.000 1.104 394 F CA 2.175 60.286 58.000 0.184 0.000 1.232 394 F CB -0.274 38.928 39.000 0.337 0.000 0.987 394 F HN 0.272 nan 8.300 nan 0.000 0.475 395 E N -0.069 120.205 120.200 0.122 0.000 2.077 395 E HA -0.233 3.947 4.350 -0.283 0.000 0.193 395 E C 2.065 178.626 176.600 -0.064 0.000 0.989 395 E CA 1.672 58.083 56.400 0.017 0.000 0.800 395 E CB -0.270 29.445 29.700 0.026 0.000 0.746 395 E HN 0.617 nan 8.360 nan 0.000 0.452 396 E N 0.356 120.523 120.200 -0.056 0.000 2.106 396 E HA -0.164 4.016 4.350 -0.283 0.000 0.192 396 E C 1.985 178.546 176.600 -0.065 0.000 0.984 396 E CA 0.535 56.901 56.400 -0.056 0.000 0.806 396 E CB 0.041 29.711 29.700 -0.050 0.000 0.750 396 E HN 0.112 nan 8.360 nan 0.000 0.458 397 L N 0.890 122.062 121.223 -0.085 0.000 2.056 397 L HA -0.061 4.110 4.340 -0.283 0.000 0.207 397 L C 2.383 179.215 176.870 -0.064 0.000 1.078 397 L CA 1.639 56.423 54.840 -0.093 0.000 0.749 397 L CB -1.323 40.667 42.059 -0.114 0.000 0.901 397 L HN 0.061 nan 8.230 nan 0.000 0.433 398 A N -0.601 122.128 122.820 -0.152 0.000 1.902 398 A HA -0.189 3.962 4.320 -0.283 0.000 0.217 398 A C 2.352 179.883 177.584 -0.089 0.000 1.181 398 A CA 1.109 53.060 52.037 -0.144 0.000 0.623 398 A CB -0.350 18.444 19.000 -0.345 0.000 0.818 398 A HN 0.323 nan 8.150 nan 0.000 0.443 399 R N 0.565 121.020 120.500 -0.075 0.000 2.091 399 R HA -0.111 4.060 4.340 -0.283 0.000 0.238 399 R C 2.260 178.543 176.300 -0.029 0.000 1.136 399 R CA 1.749 57.823 56.100 -0.044 0.000 0.959 399 R CB -0.947 29.335 30.300 -0.029 0.000 0.856 399 R HN 0.666 nan 8.270 nan 0.000 0.437 400 S N 0.474 116.160 115.700 -0.024 0.000 2.515 400 S HA -0.008 4.293 4.470 -0.283 0.000 0.231 400 S C 1.577 176.172 174.600 -0.009 0.000 0.987 400 S CA 0.879 59.090 58.200 0.017 0.000 0.936 400 S CB 0.095 63.304 63.200 0.016 0.000 0.766 400 S HN 0.217 nan 8.310 nan 0.000 0.528 401 S N 1.625 117.249 115.700 -0.127 0.000 2.523 401 S HA 0.097 4.397 4.470 -0.283 0.000 0.217 401 S C 1.852 176.126 174.600 -0.543 0.000 0.996 401 S CA 0.286 58.278 58.200 -0.347 0.000 0.921 401 S CB -0.105 63.026 63.200 -0.114 0.000 0.829 401 S HN 0.688 nan 8.310 nan 0.000 0.495 402 S N 3.541 119.074 115.700 -0.278 0.000 2.432 402 S HA -0.349 3.952 4.470 -0.283 0.000 0.243 402 S C 1.548 176.042 174.600 -0.176 0.000 1.069 402 S CA 2.086 60.184 58.200 -0.170 0.000 1.047 402 S CB -1.203 61.963 63.200 -0.057 0.000 0.854 402 S HN 0.919 nan 8.310 nan 0.000 0.474 403 H N -0.125 118.942 119.070 -0.005 0.000 2.553 403 H HA 0.599 4.985 4.556 -0.283 0.000 0.269 403 H C 0.580 175.904 175.328 -0.007 0.000 1.011 403 H CA 0.325 56.369 56.048 -0.007 0.000 1.150 403 H CB -0.477 29.280 29.762 -0.008 0.000 1.339 403 H HN 0.327 nan 8.280 nan 0.000 0.604 404 S N 0.641 116.182 115.700 -0.265 0.000 2.472 404 S HA 0.370 4.670 4.470 -0.283 0.000 0.303 404 S C 0.445 174.995 174.600 -0.083 0.000 1.099 404 S CA -0.337 57.792 58.200 -0.118 0.000 1.077 404 S CB 0.815 63.922 63.200 -0.155 0.000 1.031 404 S HN 0.580 nan 8.310 nan 0.000 0.487 405 T N 0.801 115.326 114.554 -0.048 0.000 3.415 405 T HA 0.306 4.486 4.350 -0.283 0.000 0.282 405 T C -0.420 174.241 174.700 -0.066 0.000 1.007 405 T CA -0.622 61.447 62.100 -0.052 0.000 0.958 405 T CB -0.373 68.475 68.868 -0.034 0.000 1.171 405 T HN 0.527 nan 8.240 nan 0.000 0.500 406 D N 0.929 121.282 120.400 -0.078 0.000 2.348 406 D HA 0.294 4.764 4.640 -0.283 0.000 0.253 406 D C 1.203 177.400 176.300 -0.171 0.000 1.161 406 D CA -0.657 53.274 54.000 -0.116 0.000 0.876 406 D CB 0.675 41.421 40.800 -0.091 0.000 1.160 406 D HN -0.067 nan 8.370 nan 0.000 0.459 407 L N 3.969 125.029 121.223 -0.272 0.000 2.012 407 L HA -0.140 4.030 4.340 -0.283 0.000 0.210 407 L C 2.150 178.731 176.870 -0.481 0.000 1.073 407 L CA 1.627 56.238 54.840 -0.382 0.000 0.748 407 L CB -0.807 40.938 42.059 -0.524 0.000 0.891 407 L HN 0.696 nan 8.230 nan 0.000 0.431 408 M N -0.542 118.675 119.600 -0.638 0.000 2.159 408 M HA -0.183 4.127 4.480 -0.283 0.000 0.263 408 M C 2.069 178.314 176.300 -0.092 0.000 1.063 408 M CA 1.609 56.702 55.300 -0.345 0.000 1.110 408 M CB -0.285 32.178 32.600 -0.228 0.000 1.374 408 M HN 0.310 nan 8.290 nan 0.000 0.411 409 E N -0.024 120.132 120.200 -0.072 0.000 2.110 409 E HA -0.155 4.025 4.350 -0.283 0.000 0.193 409 E C 2.067 178.627 176.600 -0.066 0.000 0.988 409 E CA 1.120 57.531 56.400 0.017 0.000 0.804 409 E CB -0.499 29.248 29.700 0.077 0.000 0.745 409 E HN 0.661 nan 8.360 nan 0.000 0.458 410 A N 1.535 124.304 122.820 -0.085 0.000 1.873 410 A HA -0.252 3.898 4.320 -0.283 0.000 0.218 410 A C 2.176 179.729 177.584 -0.052 0.000 1.193 410 A CA 1.734 53.721 52.037 -0.083 0.000 0.629 410 A CB -0.453 18.509 19.000 -0.064 0.000 0.826 410 A HN 0.118 nan 8.150 nan 0.000 0.447 411 M N -0.106 119.495 119.600 0.001 0.000 2.065 411 M HA -0.094 4.216 4.480 -0.283 0.000 0.259 411 M C 2.392 178.707 176.300 0.025 0.000 1.071 411 M CA 1.614 56.948 55.300 0.056 0.000 1.109 411 M CB -1.231 31.476 32.600 0.178 0.000 1.313 411 M HN 0.448 nan 8.290 nan 0.000 0.408 412 A N -0.740 122.102 122.820 0.035 0.000 1.986 412 A HA -0.246 3.905 4.320 -0.283 0.000 0.220 412 A C 2.232 179.796 177.584 -0.033 0.000 1.171 412 A CA 2.151 54.219 52.037 0.051 0.000 0.640 412 A CB -0.708 18.380 19.000 0.148 0.000 0.811 412 A HN 0.596 nan 8.150 nan 0.000 0.451 413 M N -1.247 118.255 119.600 -0.163 0.000 2.160 413 M HA -0.033 4.277 4.480 -0.283 0.000 0.264 413 M C 2.387 178.644 176.300 -0.072 0.000 1.073 413 M CA 1.306 56.483 55.300 -0.204 0.000 1.142 413 M CB -0.531 31.869 32.600 -0.333 0.000 1.358 413 M HN 0.501 nan 8.290 nan 0.000 0.422 414 G N -0.044 108.713 108.800 -0.072 0.000 2.418 414 G HA2 -0.179 3.611 3.960 -0.283 0.000 0.217 414 G HA3 -0.179 3.611 3.960 -0.283 0.000 0.217 414 G C 1.537 176.370 174.900 -0.113 0.000 1.158 414 G CA 1.164 46.219 45.100 -0.075 0.000 0.771 414 G HN 0.465 nan 8.290 nan 0.000 0.545 415 S N 0.599 116.245 115.700 -0.090 0.000 2.354 415 S HA -0.173 4.127 4.470 -0.283 0.000 0.219 415 S C 2.429 176.915 174.600 -0.189 0.000 1.035 415 S CA 1.413 59.552 58.200 -0.101 0.000 1.037 415 S CB -0.810 62.361 63.200 -0.049 0.000 0.956 415 S HN 0.155 nan 8.310 nan 0.000 0.428 416 V N 2.247 122.040 119.914 -0.202 0.000 2.278 416 V HA -0.284 3.666 4.120 -0.283 0.000 0.251 416 V C 2.655 178.271 176.094 -0.797 0.000 1.062 416 V CA 2.425 64.493 62.300 -0.388 0.000 1.038 416 V CB -0.876 30.850 31.823 -0.162 0.000 0.646 416 V HN 0.517 nan 8.190 nan 0.000 0.447 417 E N 0.329 120.126 120.200 -0.672 0.000 2.077 417 E HA -0.169 4.011 4.350 -0.283 0.000 0.193 417 E C 2.142 178.527 176.600 -0.358 0.000 0.989 417 E CA 1.468 57.485 56.400 -0.638 0.000 0.800 417 E CB -0.438 29.014 29.700 -0.414 0.000 0.746 417 E HN 0.543 nan 8.360 nan 0.000 0.452 418 A N 0.470 123.138 122.820 -0.253 0.000 1.933 418 A HA -0.212 3.939 4.320 -0.283 0.000 0.218 418 A C 2.385 179.874 177.584 -0.158 0.000 1.175 418 A CA 2.104 54.047 52.037 -0.157 0.000 0.628 418 A CB -1.098 17.832 19.000 -0.116 0.000 0.814 418 A HN 0.445 nan 8.150 nan 0.000 0.444 419 S N -1.078 114.480 115.700 -0.236 0.000 2.383 419 S HA -0.220 4.080 4.470 -0.283 0.000 0.229 419 S C 1.857 176.394 174.600 -0.105 0.000 1.030 419 S CA 1.730 59.815 58.200 -0.193 0.000 1.002 419 S CB -0.727 62.333 63.200 -0.235 0.000 0.829 419 S HN 0.561 nan 8.310 nan 0.000 0.467 420 Y N 1.782 121.995 120.300 -0.144 0.000 2.286 420 Y HA 0.290 4.670 4.550 -0.284 0.000 0.293 420 Y C 2.533 178.374 175.900 -0.099 0.000 1.124 420 Y CA 0.573 58.592 58.100 -0.135 0.000 1.178 420 Y CB -1.018 37.342 38.460 -0.166 0.000 1.010 420 Y HN 0.240 nan 8.280 nan 0.000 0.536 421 K N 1.303 121.738 120.400 0.058 0.000 2.001 421 K HA -0.179 3.971 4.320 -0.283 0.000 0.214 421 K C 1.845 178.450 176.600 0.008 0.000 1.050 421 K CA 2.271 58.570 56.287 0.019 0.000 0.934 421 K CB -0.948 31.541 32.500 -0.017 0.000 0.718 421 K HN 0.468 nan 8.250 nan 0.000 0.443 422 C N -0.518 118.775 119.300 -0.010 0.000 2.754 422 C HA 0.469 4.759 4.460 -0.283 0.000 0.276 422 C C 0.161 175.147 174.990 -0.008 0.000 1.264 422 C CA -0.832 58.179 59.018 -0.013 0.000 1.700 422 C CB -1.055 26.669 27.740 -0.026 0.000 1.885 422 C HN 0.435 nan 8.230 nan 0.000 0.607 423 L N 0.802 122.028 121.223 0.005 0.000 3.597 423 L HA -0.158 4.012 4.340 -0.283 0.000 0.440 423 L C 1.101 177.967 176.870 -0.006 0.000 1.277 423 L CA 0.468 55.314 54.840 0.009 0.000 0.852 423 L CB -2.633 39.433 42.059 0.011 0.000 1.708 423 L HN 0.756 nan 8.230 nan 0.000 0.885 424 A N -0.298 122.507 122.820 -0.025 0.000 2.507 424 A HA 0.527 4.677 4.320 -0.283 0.000 0.235 424 A C 1.450 179.021 177.584 -0.021 0.000 1.070 424 A CA 0.637 52.649 52.037 -0.042 0.000 0.768 424 A CB 0.336 19.296 19.000 -0.067 0.000 1.011 424 A HN 1.126 nan 8.150 nan 0.000 0.502 425 A N 0.451 123.259 122.820 -0.019 0.000 2.275 425 A HA 0.591 4.742 4.320 -0.283 0.000 0.212 425 A C 0.839 178.477 177.584 0.089 0.000 1.201 425 A CA 1.248 53.317 52.037 0.053 0.000 0.843 425 A CB -0.566 18.505 19.000 0.119 0.000 0.873 425 A HN 2.506 nan 8.150 nan 0.000 0.492 426 A N -1.761 121.065 122.820 0.011 0.000 2.489 426 A HA 0.573 4.723 4.320 -0.283 0.000 0.293 426 A C -2.125 175.450 177.584 -0.016 0.000 1.004 426 A CA -0.537 51.524 52.037 0.039 0.000 0.626 426 A CB 0.064 19.182 19.000 0.197 0.000 1.345 426 A HN 0.372 nan 8.150 nan 0.000 0.447 427 L N 0.517 121.751 121.223 0.019 0.000 2.385 427 L HA 0.714 4.884 4.340 -0.283 0.000 0.273 427 L C -0.847 176.046 176.870 0.039 0.000 0.990 427 L CA -0.080 54.763 54.840 0.006 0.000 0.821 427 L CB 1.765 43.830 42.059 0.010 0.000 1.279 427 L HN 0.624 nan 8.230 nan 0.000 0.412 428 I N 3.404 123.985 120.570 0.019 0.000 2.377 428 I HA 0.580 4.580 4.170 -0.283 0.000 0.293 428 I C -0.843 175.295 176.117 0.035 0.000 0.987 428 I CA -0.500 60.827 61.300 0.044 0.000 1.185 428 I CB 1.822 39.837 38.000 0.026 0.000 1.341 428 I HN 0.168 nan 8.210 nan 0.000 0.455 429 V N 6.967 126.910 119.914 0.048 0.000 2.577 429 V HA 0.405 4.355 4.120 -0.283 0.000 0.303 429 V C -0.617 175.493 176.094 0.027 0.000 1.042 429 V CA -0.724 61.596 62.300 0.034 0.000 0.872 429 V CB 1.727 33.571 31.823 0.033 0.000 0.998 429 V HN 0.313 nan 8.190 nan 0.000 0.423 430 L N 3.844 125.077 121.223 0.017 0.000 2.257 430 L HA 0.758 4.928 4.340 -0.283 0.000 0.290 430 L C 0.289 177.172 176.870 0.021 0.000 1.044 430 L CA 0.773 55.619 54.840 0.011 0.000 0.810 430 L CB 1.339 43.391 42.059 -0.012 0.000 1.193 430 L HN 0.887 nan 8.230 nan 0.000 0.425 431 T N 1.526 116.085 114.554 0.010 0.000 2.932 431 T HA 0.406 4.587 4.350 -0.283 0.000 0.318 431 T C 0.267 174.967 174.700 -0.000 0.000 1.265 431 T CA -0.435 61.665 62.100 0.000 0.000 1.036 431 T CB 1.189 70.027 68.868 -0.049 0.000 1.209 431 T HN 0.616 nan 8.240 nan 0.000 0.484 432 E N 1.451 121.659 120.200 0.012 0.000 2.290 432 E HA 0.079 4.259 4.350 -0.283 0.000 0.199 432 E C 2.091 178.696 176.600 0.009 0.000 0.912 432 E CA 0.822 57.234 56.400 0.020 0.000 0.924 432 E CB 0.026 29.752 29.700 0.043 0.000 0.901 432 E HN 0.666 nan 8.360 nan 0.000 0.487 433 S N -0.163 115.533 115.700 -0.007 0.000 2.395 433 S HA 0.134 4.435 4.470 -0.283 0.000 0.225 433 S C 1.821 176.376 174.600 -0.074 0.000 1.027 433 S CA 0.919 59.112 58.200 -0.012 0.000 0.965 433 S CB 0.046 63.241 63.200 -0.008 0.000 0.812 433 S HN 0.361 nan 8.310 nan 0.000 0.482 434 G N 1.404 110.087 108.800 -0.194 0.000 2.213 434 G HA2 -0.273 3.518 3.960 -0.283 0.000 0.236 434 G HA3 -0.273 3.518 3.960 -0.283 0.000 0.236 434 G C 0.975 175.225 174.900 -1.084 0.000 0.991 434 G CA 0.286 45.100 45.100 -0.477 0.000 0.629 434 G HN 0.428 nan 8.290 nan 0.000 0.517 435 R N 1.089 121.250 120.500 -0.566 0.000 2.083 435 R HA -0.053 4.117 4.340 -0.283 0.000 0.237 435 R C 2.856 179.018 176.300 -0.230 0.000 1.137 435 R CA 2.018 57.901 56.100 -0.360 0.000 0.951 435 R CB -0.453 29.806 30.300 -0.068 0.000 0.851 435 R HN 0.505 nan 8.270 nan 0.000 0.434 436 S N 0.581 116.203 115.700 -0.129 0.000 2.440 436 S HA -0.153 4.147 4.470 -0.283 0.000 0.238 436 S C 1.931 176.508 174.600 -0.038 0.000 1.010 436 S CA 1.179 59.371 58.200 -0.013 0.000 0.972 436 S CB -0.095 63.139 63.200 0.057 0.000 0.774 436 S HN 0.453 nan 8.310 nan 0.000 0.501 437 A N 1.745 124.471 122.820 -0.156 0.000 1.911 437 A HA 0.061 4.212 4.320 -0.283 0.000 0.212 437 A C 1.875 179.427 177.584 -0.054 0.000 1.189 437 A CA 0.614 52.593 52.037 -0.096 0.000 0.639 437 A CB -0.699 18.230 19.000 -0.118 0.000 0.839 437 A HN 0.427 nan 8.150 nan 0.000 0.449 438 H N -0.073 118.845 119.070 -0.253 0.000 2.265 438 H HA -0.189 4.196 4.556 -0.286 0.000 0.293 438 H C 2.205 177.422 175.328 -0.184 0.000 1.089 438 H CA 2.001 57.765 56.048 -0.474 0.000 1.244 438 H CB -0.718 28.700 29.762 -0.574 0.000 1.355 438 H HN 0.400 nan 8.280 nan 0.000 0.485 439 Q N 0.515 120.352 119.800 0.061 0.000 2.082 439 Q HA -0.131 4.040 4.340 -0.283 0.000 0.211 439 Q C 2.659 178.777 176.000 0.197 0.000 1.002 439 Q CA 1.719 57.591 55.803 0.114 0.000 0.868 439 Q CB -0.818 27.983 28.738 0.105 0.000 0.931 439 Q HN 0.333 nan 8.270 nan 0.000 0.414 440 V N 0.184 120.192 119.914 0.156 0.000 2.407 440 V HA -0.256 3.695 4.120 -0.283 0.000 0.248 440 V C 2.199 178.409 176.094 0.194 0.000 1.055 440 V CA 1.694 64.105 62.300 0.185 0.000 1.049 440 V CB -1.295 30.594 31.823 0.110 0.000 0.662 440 V HN 0.439 nan 8.190 nan 0.000 0.455 441 A N 0.955 123.858 122.820 0.138 0.000 1.902 441 A HA -0.252 3.898 4.320 -0.283 0.000 0.217 441 A C 2.429 180.094 177.584 0.135 0.000 1.181 441 A CA 1.967 54.092 52.037 0.146 0.000 0.623 441 A CB -0.630 18.451 19.000 0.135 0.000 0.818 441 A HN 0.565 nan 8.150 nan 0.000 0.443 442 R N -1.745 118.794 120.500 0.065 0.000 2.139 442 R HA -0.200 3.970 4.340 -0.283 0.000 0.243 442 R C 1.153 177.324 176.300 -0.215 0.000 1.145 442 R CA 1.985 58.031 56.100 -0.090 0.000 0.976 442 R CB -0.492 29.683 30.300 -0.209 0.000 0.866 442 R HN 0.523 nan 8.270 nan 0.000 0.449 443 Y N 1.066 121.436 120.300 0.117 0.000 2.529 443 Y HA 0.204 4.583 4.550 -0.285 0.000 0.290 443 Y C 0.114 176.180 175.900 0.276 0.000 1.177 443 Y CA 0.069 58.267 58.100 0.164 0.000 1.305 443 Y CB 0.297 38.880 38.460 0.206 0.000 1.047 443 Y HN -0.018 nan 8.280 nan 0.000 0.522 444 R N -0.795 119.889 120.500 0.307 0.000 3.079 444 R HA -0.151 4.019 4.340 -0.283 0.000 0.254 444 R C -2.981 173.576 176.300 0.430 0.000 0.900 444 R CA 0.043 56.347 56.100 0.339 0.000 0.641 444 R CB -2.084 28.406 30.300 0.316 0.000 1.307 444 R HN 0.259 nan 8.270 nan 0.000 0.477 445 P HA 0.142 nan 4.420 nan 0.000 0.275 445 P C 0.718 178.158 177.300 0.234 0.000 1.266 445 P CA -0.370 62.838 63.100 0.180 0.000 0.793 445 P CB 0.644 32.376 31.700 0.053 0.000 1.074 446 R N 0.009 120.582 120.500 0.123 0.000 2.175 446 R HA 0.250 4.421 4.340 -0.283 0.000 0.202 446 R C 0.680 176.981 176.300 0.001 0.000 1.018 446 R CA 0.326 56.394 56.100 -0.053 0.000 1.029 446 R CB -0.154 29.963 30.300 -0.306 0.000 0.959 446 R HN 0.551 nan 8.270 nan 0.000 0.480 447 A N 2.030 124.850 122.820 -0.000 0.000 2.271 447 A HA 0.475 4.625 4.320 -0.283 0.000 0.288 447 A C -2.352 175.222 177.584 -0.017 0.000 1.094 447 A CA -1.694 50.330 52.037 -0.020 0.000 0.828 447 A CB 0.169 19.161 19.000 -0.014 0.000 1.091 447 A HN 0.159 nan 8.150 nan 0.000 0.493 448 P HA 0.203 nan 4.420 nan 0.000 0.269 448 P C -0.845 176.477 177.300 0.037 0.000 1.209 448 P CA 0.472 63.528 63.100 -0.072 0.000 0.776 448 P CB 0.335 31.842 31.700 -0.323 0.000 0.876 449 I N 3.658 124.288 120.570 0.100 0.000 2.330 449 I HA 0.304 4.304 4.170 -0.283 0.000 0.286 449 I C 0.621 176.854 176.117 0.193 0.000 1.025 449 I CA -0.608 60.768 61.300 0.127 0.000 1.197 449 I CB 0.430 38.503 38.000 0.122 0.000 1.358 449 I HN 0.109 nan 8.210 nan 0.000 0.467 450 I N 6.015 126.706 120.570 0.202 0.000 2.308 450 I HA 0.293 4.293 4.170 -0.283 0.000 0.293 450 I C 0.657 176.885 176.117 0.186 0.000 1.078 450 I CA -0.042 61.419 61.300 0.269 0.000 1.292 450 I CB 0.861 39.032 38.000 0.285 0.000 1.423 450 I HN 0.603 nan 8.210 nan 0.000 0.493 451 A N 7.038 129.959 122.820 0.169 0.000 2.276 451 A HA 0.633 4.783 4.320 -0.283 0.000 0.316 451 A C -0.399 177.228 177.584 0.071 0.000 1.229 451 A CA -0.440 51.650 52.037 0.089 0.000 0.851 451 A CB 0.978 20.008 19.000 0.050 0.000 1.165 451 A HN 0.464 nan 8.150 nan 0.000 0.513 452 V N 3.236 123.179 119.914 0.049 0.000 2.294 452 V HA 0.500 4.451 4.120 -0.283 0.000 0.272 452 V C 0.549 176.647 176.094 0.006 0.000 1.027 452 V CA -0.046 62.273 62.300 0.031 0.000 0.823 452 V CB 0.683 32.525 31.823 0.032 0.000 1.030 452 V HN 1.012 nan 8.190 nan 0.000 0.457 453 T N 3.890 118.439 114.554 -0.009 0.000 2.940 453 T HA 0.478 4.658 4.350 -0.283 0.000 0.288 453 T C 0.625 175.303 174.700 -0.035 0.000 1.045 453 T CA -0.650 61.440 62.100 -0.016 0.000 1.018 453 T CB 1.977 70.832 68.868 -0.021 0.000 1.151 453 T HN 0.554 nan 8.240 nan 0.000 0.529 454 R N 0.940 121.428 120.500 -0.019 0.000 2.397 454 R HA 0.234 4.404 4.340 -0.283 0.000 0.241 454 R C 0.139 176.438 176.300 -0.002 0.000 0.914 454 R CA -0.219 55.870 56.100 -0.018 0.000 1.071 454 R CB 0.258 30.571 30.300 0.021 0.000 1.116 454 R HN 0.481 nan 8.270 nan 0.000 0.524 455 N N 0.758 119.461 118.700 0.003 0.000 2.444 455 N HA 0.053 4.623 4.740 -0.283 0.000 0.262 455 N C 0.632 176.175 175.510 0.055 0.000 0.974 455 N CA -0.016 53.075 53.050 0.068 0.000 0.933 455 N CB 0.711 39.236 38.487 0.063 0.000 1.137 455 N HN 0.166 nan 8.380 nan 0.000 0.498 456 H N 2.193 121.295 119.070 0.053 0.000 2.293 456 H HA -0.158 4.232 4.556 -0.277 0.000 0.300 456 H C 1.113 176.480 175.328 0.065 0.000 1.082 456 H CA 1.518 57.605 56.048 0.067 0.000 1.308 456 H CB 0.340 30.146 29.762 0.072 0.000 1.375 456 H HN 0.662 nan 8.280 nan 0.000 0.495 457 Q N 0.441 120.353 119.800 0.187 0.000 2.112 457 Q HA -0.154 4.017 4.340 -0.283 0.000 0.206 457 Q C 2.186 178.254 176.000 0.113 0.000 0.987 457 Q CA 2.260 58.141 55.803 0.129 0.000 0.858 457 Q CB 0.094 28.894 28.738 0.103 0.000 0.905 457 Q HN 0.352 nan 8.270 nan 0.000 0.420 458 T N 0.308 114.922 114.554 0.100 0.000 2.607 458 T HA -0.228 3.952 4.350 -0.283 0.000 0.267 458 T C 1.743 176.479 174.700 0.059 0.000 1.049 458 T CA 1.518 63.670 62.100 0.087 0.000 1.162 458 T CB -0.546 68.354 68.868 0.054 0.000 0.863 458 T HN 0.502 nan 8.240 nan 0.000 0.424 459 A N 1.373 124.203 122.820 0.017 0.000 1.978 459 A HA -0.147 4.003 4.320 -0.283 0.000 0.220 459 A C 2.381 179.918 177.584 -0.078 0.000 1.170 459 A CA 1.612 53.618 52.037 -0.052 0.000 0.636 459 A CB -0.477 18.488 19.000 -0.060 0.000 0.810 459 A HN 0.426 nan 8.150 nan 0.000 0.448 460 R N -0.878 119.643 120.500 0.036 0.000 2.057 460 R HA -0.073 4.097 4.340 -0.283 0.000 0.229 460 R C 2.461 178.835 176.300 0.122 0.000 1.136 460 R CA 1.470 57.628 56.100 0.096 0.000 0.952 460 R CB -0.370 30.014 30.300 0.139 0.000 0.848 460 R HN 0.659 nan 8.270 nan 0.000 0.430 461 Q N 0.161 120.036 119.800 0.124 0.000 2.234 461 Q HA -0.129 4.041 4.340 -0.283 0.000 0.206 461 Q C 1.986 178.102 176.000 0.193 0.000 0.980 461 Q CA 1.344 57.241 55.803 0.157 0.000 0.869 461 Q CB -0.139 28.698 28.738 0.165 0.000 0.912 461 Q HN 0.352 nan 8.270 nan 0.000 0.436 462 A N 0.313 123.225 122.820 0.153 0.000 2.125 462 A HA -0.207 3.943 4.320 -0.283 0.000 0.219 462 A C 1.274 178.960 177.584 0.170 0.000 1.156 462 A CA 1.323 53.491 52.037 0.218 0.000 0.671 462 A CB -0.621 18.421 19.000 0.071 0.000 0.794 462 A HN 0.435 nan 8.150 nan 0.000 0.459 463 H N -1.508 117.642 119.070 0.133 0.000 2.491 463 H HA -0.011 4.368 4.556 -0.295 0.000 0.290 463 H C 1.691 177.055 175.328 0.060 0.000 1.050 463 H CA 0.540 56.637 56.048 0.082 0.000 1.309 463 H CB 0.094 29.878 29.762 0.038 0.000 1.392 463 H HN 0.315 nan 8.280 nan 0.000 0.554 464 L N 0.287 121.599 121.223 0.147 0.000 2.187 464 L HA -0.181 3.990 4.340 -0.283 0.000 0.213 464 L C -0.132 176.571 176.870 -0.278 0.000 1.100 464 L CA 1.477 56.255 54.840 -0.103 0.000 0.765 464 L CB -0.744 41.147 42.059 -0.279 0.000 0.904 464 L HN 0.236 nan 8.230 nan 0.000 0.437 465 Y N -0.866 119.462 120.300 0.045 0.000 2.342 465 Y HA 0.427 4.804 4.550 -0.288 0.000 0.334 465 Y C 0.968 176.918 175.900 0.083 0.000 1.067 465 Y CA -0.899 57.224 58.100 0.039 0.000 1.128 465 Y CB 0.615 39.096 38.460 0.035 0.000 1.200 465 Y HN -0.107 nan 8.280 nan 0.000 0.464 466 R N 0.699 121.331 120.500 0.221 0.000 2.734 466 R HA 0.325 4.496 4.340 -0.283 0.000 0.266 466 R C 1.343 177.764 176.300 0.201 0.000 1.044 466 R CA 1.415 57.623 56.100 0.179 0.000 1.128 466 R CB -0.102 30.285 30.300 0.144 0.000 1.010 466 R HN 0.949 nan 8.270 nan 0.000 0.461 467 G N 3.230 112.135 108.800 0.174 0.000 2.530 467 G HA2 -0.350 3.440 3.960 -0.283 0.000 0.247 467 G HA3 -0.350 3.440 3.960 -0.283 0.000 0.247 467 G C 0.325 175.340 174.900 0.192 0.000 1.067 467 G CA 0.583 45.781 45.100 0.163 0.000 0.650 467 G HN 0.569 nan 8.290 nan 0.000 0.531 468 I N 0.613 121.310 120.570 0.213 0.000 2.533 468 I HA 0.406 4.406 4.170 -0.283 0.000 0.284 468 I C -0.043 176.212 176.117 0.230 0.000 1.109 468 I CA -0.179 61.245 61.300 0.207 0.000 1.412 468 I CB 0.590 38.700 38.000 0.184 0.000 1.396 468 I HN 0.116 nan 8.210 nan 0.000 0.543 469 F N 9.662 129.673 119.950 0.101 0.000 2.451 469 F HA 0.447 4.787 4.527 -0.313 0.000 0.367 469 F C -2.274 173.570 175.800 0.073 0.000 1.100 469 F CA -2.624 55.449 58.000 0.120 0.000 1.171 469 F CB 0.819 39.934 39.000 0.191 0.000 1.405 469 F HN 0.240 nan 8.300 nan 0.000 0.482 470 P HA 0.119 nan 4.420 nan 0.000 0.271 470 P C -0.963 176.245 177.300 -0.154 0.000 1.220 470 P CA 0.122 63.116 63.100 -0.176 0.000 0.768 470 P CB 1.793 33.316 31.700 -0.295 0.000 0.848 471 V N 4.881 124.803 119.914 0.014 0.000 2.444 471 V HA 0.211 4.161 4.120 -0.283 0.000 0.294 471 V C 0.275 176.387 176.094 0.030 0.000 1.022 471 V CA -0.804 61.539 62.300 0.072 0.000 0.850 471 V CB 2.182 34.093 31.823 0.147 0.000 0.992 471 V HN 0.274 nan 8.190 nan 0.000 0.426 472 V N 4.066 124.003 119.914 0.039 0.000 2.465 472 V HA 0.284 4.234 4.120 -0.283 0.000 0.279 472 V C 0.167 176.254 176.094 -0.012 0.000 1.045 472 V CA -0.405 61.877 62.300 -0.031 0.000 0.938 472 V CB 1.566 33.332 31.823 -0.094 0.000 0.986 472 V HN 1.003 nan 8.190 nan 0.000 0.467 473 C N 6.006 125.281 119.300 -0.041 0.000 2.251 473 C HA 0.424 4.715 4.460 -0.283 0.000 0.323 473 C C 1.361 176.342 174.990 -0.016 0.000 1.241 473 C CA -0.623 58.386 59.018 -0.016 0.000 1.601 473 C CB -0.341 27.392 27.740 -0.012 0.000 2.251 473 C HN 1.040 nan 8.230 nan 0.000 0.488 474 K N 2.013 122.412 120.400 -0.002 0.000 2.262 474 K HA 0.059 4.209 4.320 -0.283 0.000 0.200 474 K C 0.103 176.713 176.600 0.016 0.000 1.049 474 K CA 0.607 56.903 56.287 0.015 0.000 0.979 474 K CB 0.081 32.586 32.500 0.008 0.000 0.773 474 K HN 0.744 nan 8.250 nan 0.000 0.474 475 D N 3.502 123.906 120.400 0.006 0.000 2.450 475 D HA 0.002 4.472 4.640 -0.283 0.000 0.247 475 D C -2.330 173.974 176.300 0.007 0.000 1.162 475 D CA -0.970 53.032 54.000 0.004 0.000 0.879 475 D CB 0.391 41.189 40.800 -0.004 0.000 1.163 475 D HN 0.039 nan 8.370 nan 0.000 0.472 476 P HA -0.105 nan 4.420 nan 0.000 0.267 476 P C -0.286 177.021 177.300 0.012 0.000 1.195 476 P CA -0.257 62.852 63.100 0.014 0.000 0.773 476 P CB 0.415 32.122 31.700 0.011 0.000 0.837 477 V N 3.399 123.326 119.914 0.022 0.000 2.585 477 V HA -0.038 3.912 4.120 -0.283 0.000 0.296 477 V C 1.101 177.209 176.094 0.024 0.000 1.035 477 V CA 0.253 62.571 62.300 0.029 0.000 1.084 477 V CB -0.066 31.788 31.823 0.051 0.000 0.953 477 V HN 0.496 nan 8.190 nan 0.000 0.483 478 Q N 3.639 123.449 119.800 0.016 0.000 2.317 478 Q HA 0.271 4.441 4.340 -0.283 0.000 0.229 478 Q C 1.014 177.035 176.000 0.036 0.000 0.984 478 Q CA -0.329 55.481 55.803 0.011 0.000 0.911 478 Q CB 0.983 29.711 28.738 -0.017 0.000 1.217 478 Q HN 0.684 nan 8.270 nan 0.000 0.501 479 E N 0.141 120.358 120.200 0.028 0.000 2.170 479 E HA 0.046 4.226 4.350 -0.283 0.000 0.191 479 E C -0.116 176.519 176.600 0.058 0.000 0.981 479 E CA 0.401 56.825 56.400 0.039 0.000 0.830 479 E CB 0.368 30.082 29.700 0.022 0.000 0.775 479 E HN 0.545 nan 8.360 nan 0.000 0.470 480 A N 1.741 124.586 122.820 0.042 0.000 2.294 480 A HA 0.060 4.211 4.320 -0.283 0.000 0.316 480 A C 0.561 178.183 177.584 0.063 0.000 1.359 480 A CA -0.582 51.486 52.037 0.051 0.000 0.956 480 A CB -0.300 18.708 19.000 0.012 0.000 1.155 480 A HN 0.432 nan 8.150 nan 0.000 0.544 481 W N 3.108 124.356 121.300 -0.086 0.000 2.269 481 W HA -0.437 4.056 4.660 -0.278 0.000 0.336 481 W C 1.774 178.223 176.519 -0.116 0.000 1.333 481 W CA 2.918 60.198 57.345 -0.108 0.000 1.299 481 W CB -0.286 29.086 29.460 -0.147 0.000 1.126 481 W HN 0.760 nan 8.180 nan 0.000 0.474 482 A N 0.516 123.213 122.820 -0.205 0.000 1.917 482 A HA -0.287 3.863 4.320 -0.283 0.000 0.219 482 A C 1.791 179.205 177.584 -0.284 0.000 1.182 482 A CA 2.287 54.141 52.037 -0.304 0.000 0.633 482 A CB -1.102 17.798 19.000 -0.167 0.000 0.819 482 A HN 0.608 nan 8.150 nan 0.000 0.448 483 E N -0.599 119.492 120.200 -0.180 0.000 2.051 483 E HA -0.223 3.958 4.350 -0.283 0.000 0.192 483 E C 1.810 178.304 176.600 -0.178 0.000 0.991 483 E CA 1.256 57.570 56.400 -0.143 0.000 0.799 483 E CB -0.319 29.333 29.700 -0.081 0.000 0.748 483 E HN 0.756 nan 8.360 nan 0.000 0.449 484 D N 0.622 120.899 120.400 -0.204 0.000 2.104 484 D HA -0.166 4.305 4.640 -0.283 0.000 0.194 484 D C 1.994 178.094 176.300 -0.333 0.000 0.994 484 D CA 1.302 55.171 54.000 -0.218 0.000 0.830 484 D CB 0.121 40.821 40.800 -0.167 0.000 0.959 484 D HN -0.072 nan 8.370 nan 0.000 0.452 485 V N 0.566 120.135 119.914 -0.575 0.000 2.219 485 V HA -0.303 3.647 4.120 -0.283 0.000 0.248 485 V C 1.887 177.807 176.094 -0.290 0.000 1.053 485 V CA 2.454 64.434 62.300 -0.535 0.000 1.009 485 V CB -0.717 30.688 31.823 -0.697 0.000 0.636 485 V HN 0.243 nan 8.190 nan 0.000 0.445 486 D N -0.267 119.985 120.400 -0.246 0.000 2.203 486 D HA -0.219 4.251 4.640 -0.283 0.000 0.199 486 D C 1.870 178.106 176.300 -0.107 0.000 0.997 486 D CA 1.491 55.402 54.000 -0.149 0.000 0.863 486 D CB -0.262 40.466 40.800 -0.121 0.000 0.928 486 D HN 0.409 nan 8.370 nan 0.000 0.458 487 L N 0.628 121.782 121.223 -0.115 0.000 1.994 487 L HA -0.137 4.033 4.340 -0.283 0.000 0.208 487 L C 2.014 178.847 176.870 -0.061 0.000 1.071 487 L CA 1.699 56.493 54.840 -0.076 0.000 0.745 487 L CB -0.191 41.822 42.059 -0.075 0.000 0.892 487 L HN -0.151 nan 8.230 nan 0.000 0.431 488 R N -0.848 119.601 120.500 -0.084 0.000 2.096 488 R HA -0.119 4.051 4.340 -0.283 0.000 0.235 488 R C 2.144 178.421 176.300 -0.040 0.000 1.127 488 R CA 1.507 57.571 56.100 -0.060 0.000 0.968 488 R CB -0.544 29.706 30.300 -0.083 0.000 0.861 488 R HN 0.354 nan 8.270 nan 0.000 0.440 489 V N 1.691 121.568 119.914 -0.062 0.000 2.427 489 V HA -0.248 3.703 4.120 -0.283 0.000 0.248 489 V C 1.873 177.966 176.094 -0.001 0.000 1.051 489 V CA 1.617 63.897 62.300 -0.034 0.000 1.048 489 V CB -0.519 31.271 31.823 -0.055 0.000 0.666 489 V HN 0.394 nan 8.190 nan 0.000 0.456 490 N N 0.096 118.790 118.700 -0.011 0.000 2.069 490 N HA -0.193 4.377 4.740 -0.283 0.000 0.191 490 N C 1.828 177.360 175.510 0.036 0.000 1.031 490 N CA 1.627 54.684 53.050 0.011 0.000 0.852 490 N CB -0.334 38.151 38.487 -0.003 0.000 1.018 490 N HN 0.319 nan 8.380 nan 0.000 0.423 491 L N 1.712 122.952 121.223 0.027 0.000 1.963 491 L HA -0.230 3.940 4.340 -0.283 0.000 0.220 491 L C 2.357 179.272 176.870 0.074 0.000 1.076 491 L CA 2.112 56.978 54.840 0.042 0.000 0.772 491 L CB -1.148 40.931 42.059 0.034 0.000 0.892 491 L HN 0.163 nan 8.230 nan 0.000 0.435 492 A N -1.382 121.495 122.820 0.095 0.000 1.958 492 A HA -0.333 3.817 4.320 -0.283 0.000 0.221 492 A C 2.322 180.048 177.584 0.236 0.000 1.178 492 A CA 2.578 54.710 52.037 0.157 0.000 0.642 492 A CB -0.708 18.387 19.000 0.158 0.000 0.816 492 A HN 0.579 nan 8.150 nan 0.000 0.453 493 M N 0.019 119.746 119.600 0.211 0.000 2.065 493 M HA -0.187 4.123 4.480 -0.283 0.000 0.259 493 M C 1.798 178.240 176.300 0.236 0.000 1.069 493 M CA 2.280 57.768 55.300 0.313 0.000 1.110 493 M CB -0.636 32.060 32.600 0.159 0.000 1.328 493 M HN 0.616 nan 8.290 nan 0.000 0.405 494 N N -1.142 117.619 118.700 0.101 0.000 2.043 494 N HA -0.190 4.380 4.740 -0.283 0.000 0.193 494 N C 1.573 177.052 175.510 -0.052 0.000 1.037 494 N CA 1.598 54.663 53.050 0.025 0.000 0.851 494 N CB -0.328 38.169 38.487 0.017 0.000 1.027 494 N HN 0.130 nan 8.380 nan 0.000 0.422 495 V N 0.872 120.762 119.914 -0.040 0.000 2.287 495 V HA -0.215 3.735 4.120 -0.283 0.000 0.248 495 V C 2.400 178.274 176.094 -0.366 0.000 1.053 495 V CA 2.207 64.433 62.300 -0.124 0.000 1.027 495 V CB -1.186 30.630 31.823 -0.012 0.000 0.646 495 V HN 0.496 nan 8.190 nan 0.000 0.447 496 G N -0.869 107.691 108.800 -0.400 0.000 2.418 496 G HA2 -0.296 3.494 3.960 -0.283 0.000 0.217 496 G HA3 -0.296 3.494 3.960 -0.283 0.000 0.217 496 G C 1.668 175.874 174.900 -1.156 0.000 1.158 496 G CA 1.048 45.545 45.100 -1.005 0.000 0.771 496 G HN 0.449 nan 8.290 nan 0.000 0.545 497 K N 0.357 120.296 120.400 -0.770 0.000 2.097 497 K HA 0.066 4.216 4.320 -0.283 0.000 0.206 497 K C 2.851 179.256 176.600 -0.326 0.000 1.049 497 K CA 1.160 57.199 56.287 -0.413 0.000 0.933 497 K CB -0.199 32.234 32.500 -0.112 0.000 0.717 497 K HN 0.278 nan 8.250 nan 0.000 0.442 498 A N 0.464 123.094 122.820 -0.317 0.000 1.872 498 A HA -0.096 4.054 4.320 -0.283 0.000 0.214 498 A C 1.999 179.391 177.584 -0.321 0.000 1.187 498 A CA 1.286 53.175 52.037 -0.247 0.000 0.614 498 A CB -0.299 18.598 19.000 -0.172 0.000 0.826 498 A HN 0.123 nan 8.150 nan 0.000 0.442 499 R N -1.197 118.977 120.500 -0.543 0.000 2.316 499 R HA 0.120 4.290 4.340 -0.283 0.000 0.202 499 R C 1.120 177.081 176.300 -0.565 0.000 1.029 499 R CA 0.897 56.589 56.100 -0.680 0.000 1.018 499 R CB -0.224 29.339 30.300 -1.228 0.000 0.888 499 R HN 0.802 nan 8.270 nan 0.000 0.471 500 G N -1.050 107.475 108.800 -0.458 0.000 2.132 500 G HA2 -0.237 3.553 3.960 -0.283 0.000 0.228 500 G HA3 -0.237 3.553 3.960 -0.283 0.000 0.228 500 G C 0.411 175.296 174.900 -0.026 0.000 1.000 500 G CA 0.102 45.085 45.100 -0.196 0.000 0.693 500 G HN 0.242 nan 8.290 nan 0.000 0.515 501 F N -0.093 119.642 119.950 -0.359 0.000 2.206 501 F HA 0.358 4.877 4.527 -0.013 0.000 0.298 501 F C 1.425 177.164 175.800 -0.102 0.000 1.090 501 F CA 0.639 58.466 58.000 -0.289 0.000 1.323 501 F CB -0.604 38.151 39.000 -0.408 0.000 1.028 501 F HN 0.410 nan 8.300 nan 0.000 0.492 502 F N -2.518 117.516 119.950 0.140 0.000 2.686 502 F HA 0.657 5.048 4.527 -0.227 0.000 0.311 502 F C -0.497 175.322 175.800 0.031 0.000 1.128 502 F CA -2.071 55.971 58.000 0.070 0.000 0.946 502 F CB 0.939 39.976 39.000 0.063 0.000 1.336 502 F HN -0.429 nan 8.300 nan 0.000 0.457 503 K N 0.390 120.974 120.400 0.307 0.000 2.512 503 K HA 0.437 4.587 4.320 -0.283 0.000 0.272 503 K C 0.707 177.422 176.600 0.191 0.000 1.033 503 K CA -0.959 55.438 56.287 0.182 0.000 1.096 503 K CB 1.099 33.661 32.500 0.103 0.000 1.498 503 K HN 0.707 nan 8.250 nan 0.000 0.629 504 K N 0.313 120.776 120.400 0.105 0.000 2.076 504 K HA -0.045 4.105 4.320 -0.283 0.000 0.204 504 K C 1.909 178.536 176.600 0.044 0.000 1.051 504 K CA 1.350 57.680 56.287 0.071 0.000 0.949 504 K CB -0.337 32.191 32.500 0.046 0.000 0.726 504 K HN 0.716 nan 8.250 nan 0.000 0.443 505 G N 1.522 110.347 108.800 0.041 0.000 2.418 505 G HA2 -0.184 3.606 3.960 -0.283 0.000 0.217 505 G HA3 -0.184 3.606 3.960 -0.283 0.000 0.217 505 G C 0.143 175.048 174.900 0.008 0.000 1.158 505 G CA 0.470 45.583 45.100 0.022 0.000 0.771 505 G HN 0.320 nan 8.290 nan 0.000 0.545 506 D N 0.234 120.648 120.400 0.023 0.000 2.622 506 D HA 0.155 4.625 4.640 -0.283 0.000 0.227 506 D C 0.639 176.890 176.300 -0.081 0.000 1.159 506 D CA 0.325 54.321 54.000 -0.006 0.000 0.865 506 D CB 1.105 41.940 40.800 0.057 0.000 1.207 506 D HN 0.107 nan 8.370 nan 0.000 0.492 507 V N 0.649 120.510 119.914 -0.089 0.000 2.732 507 V HA 0.708 4.659 4.120 -0.283 0.000 0.310 507 V C 0.492 176.484 176.094 -0.170 0.000 1.053 507 V CA -0.825 61.407 62.300 -0.113 0.000 0.957 507 V CB 2.084 33.864 31.823 -0.071 0.000 1.018 507 V HN 0.312 nan 8.190 nan 0.000 0.452 508 V N 3.056 122.862 119.914 -0.179 0.000 3.048 508 V HA 0.510 4.461 4.120 -0.283 0.000 0.303 508 V C -1.236 174.780 176.094 -0.130 0.000 1.214 508 V CA -0.390 61.789 62.300 -0.202 0.000 0.984 508 V CB 2.434 34.051 31.823 -0.343 0.000 1.054 508 V HN 0.769 nan 8.190 nan 0.000 0.430 509 I N 3.722 124.231 120.570 -0.101 0.000 2.354 509 I HA 0.528 4.528 4.170 -0.283 0.000 0.292 509 I C -0.394 175.693 176.117 -0.051 0.000 0.989 509 I CA -0.271 60.987 61.300 -0.070 0.000 1.188 509 I CB 1.816 39.776 38.000 -0.066 0.000 1.342 509 I HN 0.285 nan 8.210 nan 0.000 0.457 510 V N 7.556 127.447 119.914 -0.039 0.000 2.417 510 V HA 0.468 4.418 4.120 -0.283 0.000 0.291 510 V C -0.235 175.859 176.094 -0.001 0.000 1.024 510 V CA -0.658 61.629 62.300 -0.022 0.000 0.861 510 V CB 1.485 33.290 31.823 -0.031 0.000 0.985 510 V HN 0.411 nan 8.190 nan 0.000 0.436 511 L N 5.369 126.598 121.223 0.010 0.000 2.305 511 L HA 0.800 4.971 4.340 -0.283 0.000 0.284 511 L C 0.250 177.138 176.870 0.030 0.000 1.013 511 L CA 0.165 55.022 54.840 0.028 0.000 0.819 511 L CB 2.056 44.137 42.059 0.038 0.000 1.227 511 L HN 0.948 nan 8.230 nan 0.000 0.417 512 T N -0.325 114.256 114.554 0.045 0.000 2.841 512 T HA 0.692 4.872 4.350 -0.283 0.000 0.296 512 T C -0.154 174.610 174.700 0.108 0.000 1.166 512 T CA -0.683 61.451 62.100 0.057 0.000 1.007 512 T CB 1.655 70.533 68.868 0.016 0.000 1.253 512 T HN 0.555 nan 8.240 nan 0.000 0.511 513 G N 0.313 109.228 108.800 0.191 0.000 2.353 513 G HA2 0.354 4.145 3.960 -0.283 0.000 0.284 513 G HA3 0.354 4.145 3.960 -0.283 0.000 0.284 513 G C 0.570 175.702 174.900 0.386 0.000 1.172 513 G CA -0.833 44.402 45.100 0.225 0.000 0.854 513 G HN 0.835 nan 8.290 nan 0.000 0.485 514 W N 3.483 124.818 121.300 0.059 0.000 2.338 514 W HA 0.006 4.496 4.660 -0.284 0.000 0.304 514 W C 0.377 177.001 176.519 0.175 0.000 1.212 514 W CA 0.644 58.048 57.345 0.099 0.000 1.264 514 W CB 0.301 29.749 29.460 -0.020 0.000 1.142 514 W HN 0.306 nan 8.180 nan 0.000 0.512 515 R N -0.683 119.759 120.500 -0.096 0.000 2.808 515 R HA 0.305 4.475 4.340 -0.283 0.000 0.272 515 R C -2.520 173.173 176.300 -1.012 0.000 0.995 515 R CA -2.030 53.664 56.100 -0.676 0.000 0.917 515 R CB 1.308 31.354 30.300 -0.424 0.000 1.217 515 R HN -0.288 nan 8.270 nan 0.000 0.471 516 P HA 0.053 nan 4.420 nan 0.000 0.268 516 P C 0.252 177.201 177.300 -0.585 0.000 1.205 516 P CA 0.448 62.736 63.100 -1.354 0.000 0.771 516 P CB 0.391 31.456 31.700 -1.058 0.000 0.858 517 G N 2.088 110.674 108.800 -0.356 0.000 2.272 517 G HA2 -0.257 3.534 3.960 -0.283 0.000 0.280 517 G HA3 -0.257 3.534 3.960 -0.283 0.000 0.280 517 G C 0.879 175.688 174.900 -0.151 0.000 1.067 517 G CA 0.283 45.271 45.100 -0.187 0.000 0.902 517 G HN 0.445 nan 8.290 nan 0.000 0.500 518 S N -1.178 114.430 115.700 -0.154 0.000 2.478 518 S HA 0.372 4.672 4.470 -0.283 0.000 0.222 518 S C 2.373 176.932 174.600 -0.069 0.000 1.008 518 S CA 1.570 59.693 58.200 -0.129 0.000 0.928 518 S CB 0.082 63.182 63.200 -0.167 0.000 0.781 518 S HN 2.225 nan 8.310 nan 0.000 0.518 519 G N 1.329 110.126 108.800 -0.004 0.000 2.358 519 G HA2 -0.243 3.547 3.960 -0.283 0.000 0.224 519 G HA3 -0.243 3.547 3.960 -0.283 0.000 0.224 519 G C 0.028 175.064 174.900 0.228 0.000 1.073 519 G CA 0.274 45.447 45.100 0.123 0.000 0.635 519 G HN 0.754 nan 8.290 nan 0.000 0.509 520 F N -0.664 119.306 119.950 0.033 0.000 2.711 520 F HA 0.680 5.036 4.527 -0.284 0.000 0.313 520 F C 0.221 176.058 175.800 0.062 0.000 1.141 520 F CA -0.428 57.594 58.000 0.035 0.000 0.941 520 F CB 0.693 39.708 39.000 0.024 0.000 1.349 520 F HN 0.508 nan 8.300 nan 0.000 0.464 521 T N 0.570 115.150 114.554 0.044 0.000 3.416 521 T HA 0.093 4.273 4.350 -0.283 0.000 0.247 521 T C 0.424 175.046 174.700 -0.130 0.000 0.973 521 T CA -0.054 62.032 62.100 -0.023 0.000 1.166 521 T CB -1.246 67.676 68.868 0.089 0.000 1.040 521 T HN 0.737 nan 8.240 nan 0.000 0.746 522 N N 1.471 119.869 118.700 -0.503 0.000 2.370 522 N HA 0.027 4.597 4.740 -0.283 0.000 0.198 522 N C -0.451 175.025 175.510 -0.056 0.000 1.156 522 N CA -0.413 52.426 53.050 -0.353 0.000 0.839 522 N CB 0.127 38.231 38.487 -0.639 0.000 0.989 522 N HN 0.470 nan 8.380 nan 0.000 0.468 523 T N 0.993 115.561 114.554 0.023 0.000 2.841 523 T HA 0.411 4.591 4.350 -0.283 0.000 0.283 523 T C -0.722 174.015 174.700 0.061 0.000 1.000 523 T CA -0.656 61.492 62.100 0.080 0.000 0.977 523 T CB 1.956 70.964 68.868 0.233 0.000 0.979 523 T HN 0.047 nan 8.240 nan 0.000 0.446 524 M N 3.037 122.662 119.600 0.041 0.000 2.457 524 M HA 0.588 4.898 4.480 -0.283 0.000 0.300 524 M C -1.457 174.851 176.300 0.013 0.000 1.141 524 M CA -0.514 54.800 55.300 0.023 0.000 0.901 524 M CB 2.142 34.749 32.600 0.011 0.000 1.687 524 M HN 0.657 nan 8.290 nan 0.000 0.449 525 R N 1.857 122.357 120.500 0.001 0.000 2.643 525 R HA 0.614 4.784 4.340 -0.283 0.000 0.269 525 R C -1.656 174.627 176.300 -0.028 0.000 1.037 525 R CA -0.808 55.288 56.100 -0.007 0.000 0.894 525 R CB 2.692 32.995 30.300 0.004 0.000 1.238 525 R HN 0.496 nan 8.270 nan 0.000 0.459 526 V N 3.416 123.311 119.914 -0.031 0.000 2.333 526 V HA 0.409 4.359 4.120 -0.283 0.000 0.274 526 V C -0.272 175.794 176.094 -0.047 0.000 1.028 526 V CA -0.487 61.786 62.300 -0.045 0.000 0.851 526 V CB 1.369 33.167 31.823 -0.042 0.000 1.000 526 V HN 0.411 nan 8.190 nan 0.000 0.456 527 V N 6.942 126.816 119.914 -0.065 0.000 2.914 527 V HA 0.628 4.578 4.120 -0.283 0.000 0.314 527 V C -2.623 173.416 176.094 -0.093 0.000 1.084 527 V CA -2.156 60.103 62.300 -0.068 0.000 0.963 527 V CB 2.717 34.501 31.823 -0.065 0.000 1.025 527 V HN 0.643 nan 8.190 nan 0.000 0.432 528 P HA 0.395 nan 4.420 nan 0.000 0.296 528 P C -0.739 176.508 177.300 -0.088 0.000 1.301 528 P CA -0.600 62.451 63.100 -0.081 0.000 0.862 528 P CB 1.456 33.128 31.700 -0.047 0.000 1.046 529 V N 5.503 125.350 119.914 -0.113 0.000 2.540 529 V HA 0.063 4.013 4.120 -0.283 0.000 0.297 529 V C -1.577 174.513 176.094 -0.006 0.000 1.024 529 V CA -0.657 61.596 62.300 -0.078 0.000 1.105 529 V CB -0.459 31.331 31.823 -0.055 0.000 0.938 529 V HN 0.586 nan 8.190 nan 0.000 0.482 530 P HA 0.000 nan 4.420 nan 0.000 0.216 530 P CA 0.000 63.108 63.100 0.014 0.000 0.800 530 P CB 0.000 31.706 31.700 0.010 0.000 0.726