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 1uxi_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKKISIIGAG FVGSTTAHWL AAKELGDIVL LDIVEGVPQG KALDLYEASP DATA SEQUENCE IEGFDVRVTG TNNYADTANS DVIVVTSGAP RKPGMSREDL IKVNADITRA DATA SEQUENCE CISQAAPLSP NAVIIMVNNP LDAMTYLAAE VSGFPKERVI GQAGVLDAAR DATA SEQUENCE YRTFIAMEAG VSVKDVQAML MGGHGDEMVP LPRFSTISGI PVSEFIAPDR DATA SEQUENCE LAQIVERTRK GGGEIVNLLK TGSAYYAPAA ATAQMVEAVL KDKKRVMPVA DATA SEQUENCE AYLTGQYGLN DIYFGVPVIL GAGGVEKILE LPLNEEEMAL LNASAKAVRA DATA SEQUENCE TLDTLKSL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.011 0.000 0.893 2 R CA 0.000 56.109 56.100 0.014 0.000 0.921 2 R CB 0.000 30.310 30.300 0.016 0.000 0.687 3 K N 1.853 122.261 120.400 0.012 0.000 2.180 3 K HA 0.223 4.543 4.320 -0.000 0.000 0.251 3 K C -0.291 176.314 176.600 0.009 0.000 1.014 3 K CA -0.090 56.204 56.287 0.011 0.000 0.913 3 K CB 0.733 33.241 32.500 0.012 0.000 1.008 3 K HN 0.453 nan 8.250 nan 0.000 0.490 4 K N 1.467 121.873 120.400 0.009 0.000 2.397 4 K HA 0.398 4.718 4.320 -0.000 0.000 0.253 4 K C -1.325 175.280 176.600 0.008 0.000 0.932 4 K CA -0.629 55.661 56.287 0.006 0.000 0.795 4 K CB 0.872 33.375 32.500 0.006 0.000 1.159 4 K HN 0.304 nan 8.250 nan 0.000 0.424 5 I N 2.528 123.099 120.570 0.002 0.000 2.447 5 I HA 0.241 4.411 4.170 -0.000 0.000 0.287 5 I C -0.730 175.384 176.117 -0.006 0.000 1.023 5 I CA -0.199 61.103 61.300 0.003 0.000 1.083 5 I CB 2.096 40.098 38.000 0.004 0.000 1.245 5 I HN 0.433 nan 8.210 nan 0.000 0.434 6 S N 6.530 122.227 115.700 -0.005 0.000 2.451 6 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 6 S C -0.190 174.397 174.600 -0.022 0.000 1.116 6 S CA -0.480 57.708 58.200 -0.021 0.000 1.093 6 S CB 1.051 64.240 63.200 -0.018 0.000 1.017 6 S HN 0.353 nan 8.310 nan 0.000 0.482 7 I N 3.976 124.524 120.570 -0.038 0.000 2.405 7 I HA 0.278 4.448 4.170 -0.000 0.000 0.280 7 I C -0.788 175.294 176.117 -0.058 0.000 1.027 7 I CA -0.583 60.698 61.300 -0.033 0.000 1.161 7 I CB 0.843 38.830 38.000 -0.022 0.000 1.300 7 I HN 0.402 nan 8.210 nan 0.000 0.463 8 I N 5.677 126.218 120.570 -0.048 0.000 2.363 8 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 8 I C 0.884 176.977 176.117 -0.041 0.000 1.075 8 I CA -0.188 61.074 61.300 -0.062 0.000 1.333 8 I CB -0.187 37.811 38.000 -0.003 0.000 1.415 8 I HN 0.828 nan 8.210 nan 0.000 0.502 9 G N 4.967 113.729 108.800 -0.062 0.000 3.224 9 G HA2 0.137 4.097 3.960 -0.000 0.000 0.684 9 G HA3 0.137 4.097 3.960 -0.000 0.000 0.684 9 G C -0.114 174.752 174.900 -0.057 0.000 1.180 9 G CA -0.384 44.688 45.100 -0.047 0.000 1.099 9 G HN 0.978 nan 8.290 nan 0.000 0.476 10 A N 1.647 124.419 122.820 -0.079 0.000 3.282 10 A HA 0.778 5.098 4.320 -0.000 0.000 0.287 10 A C 1.344 178.846 177.584 -0.137 0.000 1.366 10 A CA 1.053 53.034 52.037 -0.094 0.000 1.069 10 A CB -0.193 18.748 19.000 -0.098 0.000 1.109 10 A HN 1.927 nan 8.150 nan 0.000 0.638 11 G N -0.948 107.774 108.800 -0.130 0.000 2.641 11 G HA2 0.450 4.410 3.960 -0.000 0.000 0.239 11 G HA3 0.450 4.410 3.960 -0.000 0.000 0.239 11 G C 0.561 175.308 174.900 -0.255 0.000 1.402 11 G CA -0.497 44.475 45.100 -0.213 0.000 1.046 11 G HN 0.166 nan 8.290 nan 0.000 0.565 12 F N -0.560 119.248 119.950 -0.236 0.000 2.065 12 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 12 F C 2.979 178.644 175.800 -0.224 0.000 1.112 12 F CA 1.551 59.296 58.000 -0.426 0.000 1.212 12 F CB -0.691 37.855 39.000 -0.756 0.000 0.975 12 F HN 0.015 nan 8.300 nan 0.000 0.476 13 V N -0.367 119.615 119.914 0.112 0.000 2.358 13 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 13 V C 2.626 178.773 176.094 0.089 0.000 1.047 13 V CA 1.913 64.292 62.300 0.131 0.000 1.035 13 V CB -1.529 30.363 31.823 0.114 0.000 0.658 13 V HN 0.482 nan 8.190 nan 0.000 0.452 14 G N 0.418 109.238 108.800 0.034 0.000 2.402 14 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 14 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 14 G C 1.896 176.807 174.900 0.019 0.000 1.162 14 G CA 1.365 46.475 45.100 0.018 0.000 0.777 14 G HN 0.624 nan 8.290 nan 0.000 0.539 15 S N 0.407 116.098 115.700 -0.016 0.000 2.345 15 S HA -0.138 4.332 4.470 -0.000 0.000 0.220 15 S C 2.262 176.898 174.600 0.059 0.000 1.031 15 S CA 2.116 60.309 58.200 -0.013 0.000 0.996 15 S CB -1.082 62.069 63.200 -0.082 0.000 0.882 15 S HN 0.250 nan 8.310 nan 0.000 0.445 16 T N 2.025 116.632 114.554 0.089 0.000 2.803 16 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 16 T C 1.896 176.709 174.700 0.189 0.000 1.052 16 T CA 1.888 64.069 62.100 0.136 0.000 1.136 16 T CB -0.993 67.996 68.868 0.202 0.000 0.864 16 T HN 0.586 nan 8.240 nan 0.000 0.467 17 T N 1.698 116.376 114.554 0.208 0.000 2.867 17 T HA 0.063 4.413 4.350 -0.000 0.000 0.268 17 T C 2.415 177.225 174.700 0.184 0.000 1.057 17 T CA 0.977 63.222 62.100 0.241 0.000 1.136 17 T CB -0.408 68.546 68.868 0.144 0.000 0.874 17 T HN 0.456 nan 8.240 nan 0.000 0.466 18 A N 0.830 123.719 122.820 0.114 0.000 1.898 18 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 18 A C 1.954 179.590 177.584 0.088 0.000 1.181 18 A CA 1.901 53.980 52.037 0.069 0.000 0.620 18 A CB -0.961 18.056 19.000 0.029 0.000 0.819 18 A HN 0.741 nan 8.150 nan 0.000 0.442 19 H N -2.172 116.877 119.070 -0.033 0.000 2.267 19 H HA -0.262 4.294 4.556 -0.000 0.000 0.297 19 H C 2.062 177.326 175.328 -0.107 0.000 1.080 19 H CA 1.985 57.966 56.048 -0.112 0.000 1.278 19 H CB -0.239 29.410 29.762 -0.189 0.000 1.365 19 H HN 0.674 nan 8.280 nan 0.000 0.489 20 W N 0.178 121.548 121.300 0.116 0.000 2.338 20 W HA -0.198 4.462 4.660 0.000 0.000 0.304 20 W C 2.428 178.941 176.519 -0.010 0.000 1.212 20 W CA 0.103 57.456 57.345 0.013 0.000 1.264 20 W CB -0.292 29.157 29.460 -0.017 0.000 1.142 20 W HN 0.261 nan 8.180 nan 0.000 0.512 21 L N 0.430 121.783 121.223 0.216 0.000 2.017 21 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 21 L C 2.558 179.393 176.870 -0.058 0.000 1.073 21 L CA 2.208 57.093 54.840 0.074 0.000 0.745 21 L CB -1.703 40.389 42.059 0.055 0.000 0.894 21 L HN 0.010 nan 8.230 nan 0.000 0.432 22 A N -0.605 122.115 122.820 -0.166 0.000 1.873 22 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 22 A C 2.452 179.571 177.584 -0.774 0.000 1.193 22 A CA 2.220 53.956 52.037 -0.501 0.000 0.629 22 A CB -1.178 17.427 19.000 -0.658 0.000 0.826 22 A HN 0.434 nan 8.150 nan 0.000 0.447 23 A N -0.516 121.956 122.820 -0.580 0.000 2.032 23 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 23 A C 1.989 179.544 177.584 -0.049 0.000 1.165 23 A CA 1.938 53.823 52.037 -0.252 0.000 0.645 23 A CB -0.440 18.610 19.000 0.085 0.000 0.807 23 A HN 0.615 nan 8.150 nan 0.000 0.453 24 K N -0.684 119.690 120.400 -0.042 0.000 2.426 24 K HA 0.079 4.399 4.320 -0.000 0.000 0.193 24 K C -0.325 176.279 176.600 0.007 0.000 1.028 24 K CA 0.342 56.639 56.287 0.016 0.000 1.047 24 K CB 0.125 32.645 32.500 0.033 0.000 0.821 24 K HN 0.540 nan 8.250 nan 0.000 0.513 25 E N 0.660 120.841 120.200 -0.032 0.000 2.269 25 E HA -0.233 4.117 4.350 -0.000 0.000 0.223 25 E C 0.322 176.932 176.600 0.017 0.000 1.244 25 E CA 0.040 56.447 56.400 0.011 0.000 0.713 25 E CB -1.641 28.101 29.700 0.069 0.000 1.178 25 E HN 0.376 nan 8.360 nan 0.000 0.370 26 L N -0.853 120.372 121.223 0.003 0.000 2.341 26 L HA 0.123 4.463 4.340 -0.000 0.000 0.214 26 L C 1.306 178.184 176.870 0.012 0.000 1.115 26 L CA 1.008 55.855 54.840 0.011 0.000 0.820 26 L CB 0.189 42.253 42.059 0.009 0.000 0.944 26 L HN 0.449 nan 8.230 nan 0.000 0.452 27 G N -1.562 107.244 108.800 0.010 0.000 2.356 27 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.288 27 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.288 27 G C -1.841 173.062 174.900 0.005 0.000 1.302 27 G CA -0.918 44.189 45.100 0.012 0.000 0.887 27 G HN -0.168 nan 8.290 nan 0.000 0.521 28 D N 0.137 120.538 120.400 0.002 0.000 2.414 28 D HA 0.437 5.077 4.640 -0.000 0.000 0.242 28 D C 0.149 176.438 176.300 -0.019 0.000 1.129 28 D CA 0.714 54.707 54.000 -0.012 0.000 0.885 28 D CB 1.467 42.256 40.800 -0.017 0.000 1.198 28 D HN 0.377 nan 8.370 nan 0.000 0.437 29 I N 1.377 121.928 120.570 -0.031 0.000 2.436 29 I HA 0.183 4.353 4.170 -0.000 0.000 0.289 29 I C -0.448 175.640 176.117 -0.048 0.000 1.010 29 I CA -0.921 60.360 61.300 -0.032 0.000 1.098 29 I CB 2.141 40.124 38.000 -0.027 0.000 1.266 29 I HN -0.091 nan 8.210 nan 0.000 0.434 30 V N 7.395 127.281 119.914 -0.047 0.000 2.357 30 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 30 V C -0.048 176.005 176.094 -0.069 0.000 1.018 30 V CA -0.481 61.781 62.300 -0.063 0.000 0.841 30 V CB 1.723 33.509 31.823 -0.062 0.000 0.991 30 V HN 0.488 nan 8.190 nan 0.000 0.437 31 L N 6.119 127.296 121.223 -0.076 0.000 2.264 31 L HA 0.574 4.914 4.340 -0.000 0.000 0.289 31 L C -0.379 176.425 176.870 -0.111 0.000 1.044 31 L CA -0.146 54.646 54.840 -0.081 0.000 0.807 31 L CB 1.395 43.412 42.059 -0.069 0.000 1.192 31 L HN 0.521 nan 8.230 nan 0.000 0.425 32 L N 3.963 125.101 121.223 -0.141 0.000 2.342 32 L HA 0.668 5.008 4.340 -0.000 0.000 0.271 32 L C -1.130 175.635 176.870 -0.176 0.000 1.008 32 L CA -0.211 54.507 54.840 -0.202 0.000 0.818 32 L CB 1.978 43.832 42.059 -0.341 0.000 1.296 32 L HN 0.588 nan 8.230 nan 0.000 0.427 33 D N 1.683 121.984 120.400 -0.166 0.000 2.639 33 D HA 0.250 4.890 4.640 -0.000 0.000 0.271 33 D C 0.456 176.705 176.300 -0.085 0.000 1.254 33 D CA -0.334 53.599 54.000 -0.111 0.000 0.810 33 D CB 1.889 42.635 40.800 -0.090 0.000 1.351 33 D HN 0.589 nan 8.370 nan 0.000 0.427 34 I N -1.092 119.454 120.570 -0.041 0.000 2.703 34 I HA 0.153 4.323 4.170 -0.000 0.000 0.259 34 I C 0.724 176.829 176.117 -0.020 0.000 1.151 34 I CA 0.065 61.359 61.300 -0.010 0.000 1.470 34 I CB -0.021 37.986 38.000 0.013 0.000 1.112 34 I HN -0.056 nan 8.210 nan 0.000 0.437 35 V N 4.600 124.495 119.914 -0.033 0.000 2.470 35 V HA 0.054 4.174 4.120 -0.000 0.000 0.276 35 V C 0.441 176.511 176.094 -0.041 0.000 1.040 35 V CA -0.557 61.722 62.300 -0.034 0.000 1.008 35 V CB 0.191 31.988 31.823 -0.042 0.000 0.990 35 V HN 0.423 nan 8.190 nan 0.000 0.477 36 E N 4.048 124.228 120.200 -0.033 0.000 2.383 36 E HA 0.506 4.856 4.350 -0.000 0.000 0.264 36 E C 1.078 177.655 176.600 -0.038 0.000 1.050 36 E CA 0.098 56.477 56.400 -0.035 0.000 0.896 36 E CB 0.861 30.546 29.700 -0.025 0.000 0.982 36 E HN 0.856 nan 8.360 nan 0.000 0.424 37 G N 1.719 110.494 108.800 -0.041 0.000 2.579 37 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.222 37 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.222 37 G C 0.971 175.840 174.900 -0.051 0.000 1.201 37 G CA 0.122 45.197 45.100 -0.040 0.000 0.710 37 G HN 0.460 nan 8.290 nan 0.000 0.516 38 V N 3.717 123.595 119.914 -0.060 0.000 2.219 38 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 38 V C 0.987 177.032 176.094 -0.080 0.000 1.053 38 V CA 3.265 65.519 62.300 -0.078 0.000 1.009 38 V CB -1.302 30.467 31.823 -0.090 0.000 0.636 38 V HN 0.579 nan 8.190 nan 0.000 0.445 39 P HA -0.152 nan 4.420 nan 0.000 0.221 39 P C 1.358 178.619 177.300 -0.065 0.000 1.150 39 P CA 1.332 64.384 63.100 -0.079 0.000 0.800 39 P CB 0.069 31.716 31.700 -0.088 0.000 0.787 40 Q N 0.284 120.050 119.800 -0.058 0.000 2.046 40 Q HA -0.024 4.316 4.340 -0.000 0.000 0.200 40 Q C 2.618 178.597 176.000 -0.035 0.000 0.975 40 Q CA 2.135 57.910 55.803 -0.046 0.000 0.836 40 Q CB -1.556 27.158 28.738 -0.040 0.000 0.896 40 Q HN 0.263 nan 8.270 nan 0.000 0.428 41 G N 0.804 109.582 108.800 -0.037 0.000 2.421 41 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 41 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 41 G C 1.223 176.107 174.900 -0.028 0.000 1.171 41 G CA 0.879 45.961 45.100 -0.029 0.000 0.775 41 G HN 0.236 nan 8.290 nan 0.000 0.543 42 K N 0.561 120.935 120.400 -0.045 0.000 2.057 42 K HA 0.031 4.351 4.320 -0.000 0.000 0.207 42 K C 2.908 179.496 176.600 -0.019 0.000 1.049 42 K CA 1.032 57.293 56.287 -0.044 0.000 0.931 42 K CB -0.209 32.248 32.500 -0.071 0.000 0.714 42 K HN 0.278 nan 8.250 nan 0.000 0.440 43 A N 1.122 123.929 122.820 -0.021 0.000 1.930 43 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 43 A C 2.045 179.656 177.584 0.044 0.000 1.175 43 A CA 1.002 53.035 52.037 -0.007 0.000 0.627 43 A CB -0.359 18.615 19.000 -0.043 0.000 0.815 43 A HN 0.215 nan 8.150 nan 0.000 0.443 44 L N 0.191 121.439 121.223 0.042 0.000 2.044 44 L HA -0.090 4.250 4.340 -0.000 0.000 0.205 44 L C 1.975 178.908 176.870 0.105 0.000 1.075 44 L CA 2.630 57.529 54.840 0.098 0.000 0.747 44 L CB -0.709 41.383 42.059 0.055 0.000 0.903 44 L HN 0.437 nan 8.230 nan 0.000 0.435 45 D N -0.572 119.856 120.400 0.046 0.000 2.116 45 D HA -0.245 4.395 4.640 -0.000 0.000 0.193 45 D C 2.173 178.492 176.300 0.031 0.000 0.998 45 D CA 1.721 55.734 54.000 0.022 0.000 0.836 45 D CB -0.212 40.586 40.800 -0.003 0.000 0.951 45 D HN 0.298 nan 8.370 nan 0.000 0.449 46 L N -0.266 120.986 121.223 0.048 0.000 2.093 46 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 46 L C 2.175 179.154 176.870 0.181 0.000 1.085 46 L CA 1.489 56.368 54.840 0.065 0.000 0.755 46 L CB -1.143 40.940 42.059 0.041 0.000 0.904 46 L HN 0.099 nan 8.230 nan 0.000 0.435 47 Y N 0.887 121.214 120.300 0.044 0.000 2.274 47 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 47 Y C 2.275 178.187 175.900 0.020 0.000 1.145 47 Y CA 1.819 59.958 58.100 0.065 0.000 1.203 47 Y CB -0.222 38.258 38.460 0.034 0.000 0.984 47 Y HN 0.418 nan 8.280 nan 0.000 0.533 48 E N -0.758 119.424 120.200 -0.030 0.000 2.478 48 E HA -0.017 4.333 4.350 -0.000 0.000 0.198 48 E C 1.911 178.416 176.600 -0.158 0.000 1.046 48 E CA 0.457 56.771 56.400 -0.142 0.000 0.870 48 E CB -0.045 29.618 29.700 -0.061 0.000 0.818 48 E HN 0.499 nan 8.360 nan 0.000 0.527 49 A N 0.966 123.714 122.820 -0.120 0.000 2.132 49 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 49 A C 2.210 179.575 177.584 -0.365 0.000 1.154 49 A CA 0.656 52.598 52.037 -0.158 0.000 0.753 49 A CB -0.145 18.816 19.000 -0.065 0.000 0.826 49 A HN 0.265 nan 8.150 nan 0.000 0.469 50 S N 0.986 116.414 115.700 -0.454 0.000 2.387 50 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 50 S C -0.446 173.781 174.600 -0.622 0.000 1.035 50 S CA 1.679 59.371 58.200 -0.847 0.000 1.014 50 S CB -1.629 61.311 63.200 -0.433 0.000 0.836 50 S HN 0.435 nan 8.310 nan 0.000 0.466 51 P HA 0.115 nan 4.420 nan 0.000 0.217 51 P C 1.485 178.636 177.300 -0.249 0.000 1.151 51 P CA 0.729 63.663 63.100 -0.277 0.000 0.828 51 P CB -0.127 31.446 31.700 -0.211 0.000 0.788 52 I N -0.372 120.050 120.570 -0.246 0.000 2.142 52 I HA -0.204 3.966 4.170 -0.000 0.000 0.240 52 I C 2.122 178.122 176.117 -0.195 0.000 1.078 52 I CA 1.493 62.684 61.300 -0.182 0.000 1.343 52 I CB -0.650 37.263 38.000 -0.146 0.000 1.046 52 I HN -0.063 nan 8.210 nan 0.000 0.405 53 E N 0.548 120.563 120.200 -0.309 0.000 2.371 53 E HA -0.012 4.338 4.350 -0.000 0.000 0.194 53 E C 1.584 178.029 176.600 -0.259 0.000 1.012 53 E CA 0.846 57.093 56.400 -0.254 0.000 0.860 53 E CB 0.101 29.668 29.700 -0.221 0.000 0.811 53 E HN 0.606 nan 8.360 nan 0.000 0.502 54 G N 1.750 110.323 108.800 -0.378 0.000 2.136 54 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.242 54 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.242 54 G C 0.035 174.864 174.900 -0.119 0.000 0.989 54 G CA 0.438 45.411 45.100 -0.212 0.000 0.682 54 G HN 0.241 nan 8.290 nan 0.000 0.522 55 F N -0.051 119.903 119.950 0.006 0.000 2.422 55 F HA 0.732 5.259 4.527 -0.000 0.000 0.333 55 F C -0.253 175.566 175.800 0.033 0.000 1.095 55 F CA -3.022 54.994 58.000 0.026 0.000 1.038 55 F CB 1.101 40.127 39.000 0.043 0.000 1.156 55 F HN -0.083 nan 8.300 nan 0.000 0.483 56 D N 3.113 123.696 120.400 0.306 0.000 2.494 56 D HA 0.277 4.917 4.640 -0.000 0.000 0.217 56 D C -0.941 175.520 176.300 0.268 0.000 1.153 56 D CA 0.267 54.406 54.000 0.233 0.000 0.954 56 D CB 1.564 42.447 40.800 0.139 0.000 1.034 56 D HN 0.470 nan 8.370 nan 0.000 0.518 57 V N 2.802 122.941 119.914 0.376 0.000 2.638 57 V HA 0.323 4.443 4.120 -0.000 0.000 0.306 57 V C -0.627 175.617 176.094 0.251 0.000 1.052 57 V CA -0.890 61.561 62.300 0.252 0.000 0.885 57 V CB 2.197 34.104 31.823 0.139 0.000 0.999 57 V HN 0.291 nan 8.190 nan 0.000 0.424 58 R N 4.882 125.428 120.500 0.077 0.000 2.220 58 R HA 0.537 4.877 4.340 -0.000 0.000 0.340 58 R C -1.125 175.097 176.300 -0.130 0.000 1.076 58 R CA -0.287 55.756 56.100 -0.095 0.000 0.920 58 R CB 1.301 31.552 30.300 -0.082 0.000 1.062 58 R HN 0.532 nan 8.270 nan 0.000 0.469 59 V N 3.395 123.176 119.914 -0.222 0.000 2.350 59 V HA 0.284 4.404 4.120 -0.000 0.000 0.285 59 V C 0.189 176.168 176.094 -0.192 0.000 1.014 59 V CA -0.697 61.524 62.300 -0.131 0.000 0.831 59 V CB 1.530 33.345 31.823 -0.014 0.000 1.000 59 V HN 0.812 nan 8.190 nan 0.000 0.433 60 T N 1.450 115.920 114.554 -0.140 0.000 2.885 60 T HA 0.799 5.149 4.350 -0.000 0.000 0.285 60 T C 0.108 174.753 174.700 -0.092 0.000 1.019 60 T CA -0.603 61.420 62.100 -0.128 0.000 1.010 60 T CB 2.011 70.805 68.868 -0.123 0.000 1.022 60 T HN 0.803 nan 8.240 nan 0.000 0.466 61 G N 0.137 108.888 108.800 -0.082 0.000 2.388 61 G HA2 0.621 4.581 3.960 -0.000 0.000 0.330 61 G HA3 0.621 4.581 3.960 -0.000 0.000 0.330 61 G C -0.822 174.031 174.900 -0.079 0.000 1.142 61 G CA -0.626 44.428 45.100 -0.077 0.000 0.908 61 G HN 0.939 nan 8.290 nan 0.000 0.473 62 T N -0.779 113.720 114.554 -0.092 0.000 2.769 62 T HA 0.386 4.736 4.350 -0.000 0.000 0.306 62 T C -0.090 174.540 174.700 -0.116 0.000 1.400 62 T CA -0.689 61.354 62.100 -0.094 0.000 1.007 62 T CB 1.271 70.080 68.868 -0.098 0.000 1.392 62 T HN 0.457 nan 8.240 nan 0.000 0.500 63 N N 0.906 119.548 118.700 -0.097 0.000 2.159 63 N HA 0.220 4.960 4.740 -0.000 0.000 0.217 63 N C -0.725 174.737 175.510 -0.080 0.000 1.223 63 N CA -0.300 52.694 53.050 -0.094 0.000 0.896 63 N CB 0.475 38.933 38.487 -0.048 0.000 1.064 63 N HN 0.382 nan 8.380 nan 0.000 0.518 64 N N 0.212 118.862 118.700 -0.083 0.000 2.479 64 N HA 0.129 4.869 4.740 -0.000 0.000 0.261 64 N C 0.023 175.512 175.510 -0.035 0.000 0.979 64 N CA -0.485 52.555 53.050 -0.017 0.000 0.930 64 N CB 0.518 39.008 38.487 0.005 0.000 1.172 64 N HN -0.021 nan 8.380 nan 0.000 0.499 65 Y N 2.336 122.628 120.300 -0.014 0.000 2.365 65 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 65 Y C 2.195 178.091 175.900 -0.008 0.000 1.162 65 Y CA 1.660 59.753 58.100 -0.012 0.000 1.260 65 Y CB -0.136 38.317 38.460 -0.012 0.000 0.976 65 Y HN 0.768 nan 8.280 nan 0.000 0.548 66 A N -0.059 122.836 122.820 0.125 0.000 1.978 66 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 66 A C 1.837 179.443 177.584 0.037 0.000 1.170 66 A CA 1.959 54.039 52.037 0.072 0.000 0.636 66 A CB -0.511 18.518 19.000 0.048 0.000 0.810 66 A HN 0.367 nan 8.150 nan 0.000 0.448 67 D N -0.545 119.860 120.400 0.008 0.000 2.312 67 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 67 D C 1.864 178.155 176.300 -0.015 0.000 0.964 67 D CA 1.666 55.656 54.000 -0.016 0.000 0.877 67 D CB -0.297 40.476 40.800 -0.044 0.000 0.924 67 D HN 0.657 nan 8.370 nan 0.000 0.515 68 T N -2.050 112.504 114.554 -0.001 0.000 3.107 68 T HA 0.369 4.719 4.350 -0.000 0.000 0.249 68 T C 0.903 175.627 174.700 0.039 0.000 1.096 68 T CA -0.237 61.869 62.100 0.010 0.000 1.012 68 T CB 0.083 68.962 68.868 0.018 0.000 0.977 68 T HN 0.038 nan 8.240 nan 0.000 0.527 69 A N 2.189 125.034 122.820 0.042 0.000 2.520 69 A HA 0.342 4.662 4.320 -0.000 0.000 0.235 69 A C 0.983 178.588 177.584 0.036 0.000 1.065 69 A CA -0.117 51.947 52.037 0.046 0.000 0.764 69 A CB -0.411 18.611 19.000 0.038 0.000 1.002 69 A HN 0.573 nan 8.150 nan 0.000 0.502 70 N N -0.010 118.716 118.700 0.042 0.000 2.741 70 N HA -0.142 4.598 4.740 -0.000 0.000 0.250 70 N C -0.148 175.382 175.510 0.033 0.000 1.115 70 N CA 1.233 54.303 53.050 0.033 0.000 0.724 70 N CB -1.661 36.837 38.487 0.020 0.000 1.090 70 N HN 0.599 nan 8.380 nan 0.000 0.558 71 S N 0.384 116.111 115.700 0.044 0.000 2.576 71 S HA 0.096 4.566 4.470 -0.000 0.000 0.276 71 S C 1.217 175.845 174.600 0.047 0.000 1.339 71 S CA -0.453 57.770 58.200 0.039 0.000 1.039 71 S CB 1.102 64.327 63.200 0.041 0.000 0.902 71 S HN 0.107 nan 8.310 nan 0.000 0.516 72 D N 0.517 120.939 120.400 0.036 0.000 2.271 72 D HA 0.096 4.736 4.640 -0.000 0.000 0.206 72 D C 0.025 176.353 176.300 0.048 0.000 0.967 72 D CA 0.913 54.935 54.000 0.037 0.000 0.867 72 D CB 0.402 41.217 40.800 0.025 0.000 0.960 72 D HN 0.169 nan 8.370 nan 0.000 0.509 73 V N 1.215 121.155 119.914 0.043 0.000 2.888 73 V HA 0.374 4.494 4.120 -0.000 0.000 0.309 73 V C -0.741 175.373 176.094 0.033 0.000 1.114 73 V CA -0.723 61.602 62.300 0.041 0.000 0.940 73 V CB 3.128 34.967 31.823 0.027 0.000 1.021 73 V HN -0.110 nan 8.190 nan 0.000 0.426 74 I N 3.733 124.319 120.570 0.027 0.000 2.439 74 I HA 0.476 4.646 4.170 -0.000 0.000 0.285 74 I C -0.741 175.373 176.117 -0.006 0.000 1.021 74 I CA -0.814 60.492 61.300 0.010 0.000 1.091 74 I CB 2.053 40.055 38.000 0.004 0.000 1.242 74 I HN 0.245 nan 8.210 nan 0.000 0.439 75 V N 7.256 127.166 119.914 -0.006 0.000 2.394 75 V HA 0.330 4.450 4.120 -0.000 0.000 0.282 75 V C 0.008 176.094 176.094 -0.014 0.000 1.031 75 V CA -0.590 61.705 62.300 -0.010 0.000 0.881 75 V CB 1.963 33.787 31.823 0.000 0.000 0.982 75 V HN 0.388 nan 8.190 nan 0.000 0.451 76 V N 4.710 124.612 119.914 -0.020 0.000 2.334 76 V HA 0.417 4.537 4.120 -0.000 0.000 0.281 76 V C 0.600 176.689 176.094 -0.010 0.000 1.016 76 V CA -0.142 62.148 62.300 -0.016 0.000 0.832 76 V CB 1.286 33.093 31.823 -0.028 0.000 0.999 76 V HN 1.035 nan 8.190 nan 0.000 0.439 77 T N -1.468 113.084 114.554 -0.003 0.000 3.442 77 T HA 0.069 4.419 4.350 -0.000 0.000 0.295 77 T C 1.076 175.778 174.700 0.004 0.000 1.007 77 T CA 0.296 62.399 62.100 0.005 0.000 0.962 77 T CB 0.241 69.116 68.868 0.012 0.000 1.187 77 T HN 0.604 nan 8.240 nan 0.000 0.490 78 S N 0.120 115.823 115.700 0.005 0.000 2.528 78 S HA 0.342 4.812 4.470 -0.000 0.000 0.219 78 S C 1.411 176.019 174.600 0.013 0.000 0.985 78 S CA -0.145 58.059 58.200 0.007 0.000 0.914 78 S CB -0.359 62.853 63.200 0.019 0.000 0.776 78 S HN 0.745 nan 8.310 nan 0.000 0.526 79 G N 1.222 110.033 108.800 0.017 0.000 2.614 79 G HA2 0.497 4.457 3.960 -0.000 0.000 0.239 79 G HA3 0.497 4.457 3.960 -0.000 0.000 0.239 79 G C 0.048 174.965 174.900 0.027 0.000 1.240 79 G CA -0.201 44.911 45.100 0.021 0.000 0.842 79 G HN 0.638 nan 8.290 nan 0.000 0.584 80 A N 2.603 125.439 122.820 0.027 0.000 2.388 80 A HA 0.668 4.988 4.320 -0.000 0.000 0.257 80 A C -1.653 175.954 177.584 0.039 0.000 1.095 80 A CA -1.038 51.018 52.037 0.031 0.000 0.791 80 A CB 0.568 19.584 19.000 0.025 0.000 1.029 80 A HN 0.606 nan 8.150 nan 0.000 0.489 81 P HA 0.379 nan 4.420 nan 0.000 0.287 81 P C -0.773 176.551 177.300 0.040 0.000 1.270 81 P CA -0.647 62.483 63.100 0.051 0.000 0.844 81 P CB 1.110 32.848 31.700 0.064 0.000 1.068 82 R N 1.289 121.811 120.500 0.037 0.000 2.577 82 R HA 0.494 4.834 4.340 -0.000 0.000 0.269 82 R C -0.133 176.182 176.300 0.024 0.000 1.084 82 R CA -0.668 55.448 56.100 0.028 0.000 1.163 82 R CB 0.373 30.688 30.300 0.024 0.000 1.100 82 R HN 0.277 nan 8.270 nan 0.000 0.547 83 K N 0.559 120.971 120.400 0.019 0.000 2.306 83 K HA 0.461 4.781 4.320 -0.000 0.000 0.236 83 K C -2.474 174.133 176.600 0.012 0.000 1.013 83 K CA -2.621 53.676 56.287 0.016 0.000 0.857 83 K CB 1.077 33.587 32.500 0.016 0.000 1.214 83 K HN 0.539 nan 8.250 nan 0.000 0.449 84 P HA -0.031 nan 4.420 nan 0.000 0.262 84 P C 0.528 177.832 177.300 0.007 0.000 1.182 84 P CA 0.913 64.017 63.100 0.008 0.000 0.761 84 P CB 0.316 32.021 31.700 0.008 0.000 0.795 85 G N 2.096 110.899 108.800 0.005 0.000 2.238 85 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 85 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 85 G C 0.109 175.011 174.900 0.003 0.000 0.996 85 G CA -0.155 44.947 45.100 0.003 0.000 0.632 85 G HN 0.476 nan 8.290 nan 0.000 0.503 86 M N 1.663 121.266 119.600 0.005 0.000 2.359 86 M HA 0.580 5.060 4.480 -0.000 0.000 0.322 86 M C 0.934 177.236 176.300 0.002 0.000 1.166 86 M CA -0.092 55.212 55.300 0.005 0.000 1.067 86 M CB 1.713 34.318 32.600 0.009 0.000 1.523 86 M HN 0.466 nan 8.290 nan 0.000 0.467 87 S N 0.589 116.290 115.700 0.001 0.000 2.718 87 S HA 0.487 4.957 4.470 -0.000 0.000 0.300 87 S C 0.564 175.166 174.600 0.003 0.000 1.117 87 S CA -0.948 57.250 58.200 -0.004 0.000 1.002 87 S CB 1.619 64.816 63.200 -0.004 0.000 1.092 87 S HN 0.754 nan 8.310 nan 0.000 0.542 88 R N 0.323 120.822 120.500 -0.001 0.000 2.115 88 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 88 R C 1.554 177.868 176.300 0.023 0.000 1.111 88 R CA 1.496 57.606 56.100 0.016 0.000 0.976 88 R CB -0.391 29.921 30.300 0.019 0.000 0.870 88 R HN 0.678 nan 8.270 nan 0.000 0.445 89 E N 0.744 120.954 120.200 0.016 0.000 2.153 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 89 E C 1.291 177.900 176.600 0.015 0.000 0.988 89 E CA 1.045 57.456 56.400 0.018 0.000 0.811 89 E CB -0.192 29.516 29.700 0.013 0.000 0.746 89 E HN 0.208 nan 8.360 nan 0.000 0.466 90 D N -0.146 120.262 120.400 0.012 0.000 2.311 90 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 90 D C 1.220 177.529 176.300 0.014 0.000 0.972 90 D CA 0.723 54.730 54.000 0.011 0.000 0.887 90 D CB 0.024 40.829 40.800 0.010 0.000 0.915 90 D HN 0.251 nan 8.370 nan 0.000 0.497 91 L N -0.008 121.226 121.223 0.018 0.000 2.592 91 L HA 0.199 4.539 4.340 -0.000 0.000 0.227 91 L C 2.165 179.047 176.870 0.019 0.000 1.127 91 L CA -0.143 54.709 54.840 0.020 0.000 0.884 91 L CB 0.159 42.234 42.059 0.027 0.000 1.065 91 L HN -0.051 nan 8.230 nan 0.000 0.457 92 I N 0.847 121.428 120.570 0.018 0.000 2.264 92 I HA -0.341 3.829 4.170 -0.000 0.000 0.248 92 I C 2.686 178.810 176.117 0.012 0.000 1.111 92 I CA 1.410 62.720 61.300 0.016 0.000 1.382 92 I CB 0.177 38.185 38.000 0.015 0.000 1.060 92 I HN 0.253 nan 8.210 nan 0.000 0.418 93 K N 0.648 121.054 120.400 0.010 0.000 1.984 93 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 93 K C 1.752 178.356 176.600 0.008 0.000 1.046 93 K CA 2.319 58.611 56.287 0.007 0.000 0.934 93 K CB -0.894 31.610 32.500 0.006 0.000 0.717 93 K HN 0.224 nan 8.250 nan 0.000 0.438 94 V N 1.938 121.858 119.914 0.010 0.000 2.343 94 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 94 V C 1.760 177.860 176.094 0.011 0.000 1.051 94 V CA 2.162 64.468 62.300 0.010 0.000 1.036 94 V CB -0.736 31.095 31.823 0.012 0.000 0.654 94 V HN 0.388 nan 8.190 nan 0.000 0.451 95 N N 0.224 118.932 118.700 0.013 0.000 2.409 95 N HA 0.027 4.767 4.740 -0.000 0.000 0.179 95 N C 1.761 177.277 175.510 0.010 0.000 1.032 95 N CA 1.205 54.264 53.050 0.014 0.000 0.898 95 N CB -0.294 38.204 38.487 0.018 0.000 0.971 95 N HN 0.486 nan 8.380 nan 0.000 0.441 96 A N 1.202 124.028 122.820 0.009 0.000 1.898 96 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 96 A C 1.789 179.374 177.584 0.002 0.000 1.181 96 A CA 1.358 53.399 52.037 0.007 0.000 0.620 96 A CB -0.305 18.700 19.000 0.008 0.000 0.819 96 A HN 0.079 nan 8.150 nan 0.000 0.442 97 D N 0.254 120.655 120.400 0.002 0.000 2.078 97 D HA -0.138 4.502 4.640 -0.000 0.000 0.193 97 D C 1.957 178.255 176.300 -0.002 0.000 0.990 97 D CA 1.422 55.422 54.000 -0.001 0.000 0.827 97 D CB -0.457 40.344 40.800 0.001 0.000 0.975 97 D HN 0.490 nan 8.370 nan 0.000 0.451 98 I N 1.114 121.687 120.570 0.004 0.000 2.118 98 I HA -0.305 3.865 4.170 -0.000 0.000 0.241 98 I C 2.426 178.547 176.117 0.006 0.000 1.070 98 I CA 1.349 62.655 61.300 0.010 0.000 1.327 98 I CB -0.604 37.405 38.000 0.015 0.000 1.034 98 I HN 0.008 nan 8.210 nan 0.000 0.405 99 T N 0.183 114.737 114.554 -0.000 0.000 2.684 99 T HA -0.252 4.098 4.350 -0.000 0.000 0.267 99 T C 1.998 176.682 174.700 -0.027 0.000 1.036 99 T CA 1.603 63.696 62.100 -0.011 0.000 1.148 99 T CB -0.358 68.501 68.868 -0.014 0.000 0.863 99 T HN 0.324 nan 8.240 nan 0.000 0.436 100 R N 0.901 121.386 120.500 -0.025 0.000 2.073 100 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 100 R C 2.644 178.909 176.300 -0.058 0.000 1.134 100 R CA 1.495 57.572 56.100 -0.038 0.000 0.952 100 R CB -0.520 29.765 30.300 -0.025 0.000 0.850 100 R HN 0.376 nan 8.270 nan 0.000 0.433 101 A N 0.563 123.354 122.820 -0.049 0.000 1.865 101 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 101 A C 2.531 180.042 177.584 -0.123 0.000 1.191 101 A CA 1.800 53.792 52.037 -0.075 0.000 0.623 101 A CB -1.075 17.904 19.000 -0.035 0.000 0.826 101 A HN 0.630 nan 8.150 nan 0.000 0.444 102 C N -0.418 118.859 119.300 -0.037 0.000 2.429 102 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 102 C C 2.560 177.520 174.990 -0.049 0.000 1.262 102 C CA 0.736 59.773 59.018 0.031 0.000 1.733 102 C CB -1.160 26.650 27.740 0.117 0.000 2.010 102 C HN 0.577 nan 8.230 nan 0.000 0.483 103 I N 2.507 123.031 120.570 -0.077 0.000 2.252 103 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 103 I C 2.707 178.737 176.117 -0.145 0.000 1.102 103 I CA 2.160 63.388 61.300 -0.121 0.000 1.385 103 I CB -1.639 36.278 38.000 -0.139 0.000 1.064 103 I HN 0.443 nan 8.210 nan 0.000 0.414 104 S N 0.885 116.502 115.700 -0.140 0.000 2.400 104 S HA -0.240 4.230 4.470 -0.000 0.000 0.232 104 S C 1.797 176.296 174.600 -0.168 0.000 1.025 104 S CA 1.117 59.238 58.200 -0.131 0.000 0.993 104 S CB -0.547 62.584 63.200 -0.114 0.000 0.808 104 S HN 0.573 nan 8.310 nan 0.000 0.478 105 Q N 0.955 120.580 119.800 -0.292 0.000 2.089 105 Q HA 0.269 4.609 4.340 -0.000 0.000 0.195 105 Q C 2.651 178.526 176.000 -0.208 0.000 0.963 105 Q CA 1.033 56.591 55.803 -0.408 0.000 0.834 105 Q CB -0.375 27.734 28.738 -1.049 0.000 0.906 105 Q HN 0.697 nan 8.270 nan 0.000 0.452 106 A N 1.451 124.213 122.820 -0.096 0.000 1.874 106 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 106 A C 2.357 179.968 177.584 0.044 0.000 1.189 106 A CA 1.288 53.385 52.037 0.100 0.000 0.615 106 A CB -0.833 18.275 19.000 0.181 0.000 0.830 106 A HN 0.340 nan 8.150 nan 0.000 0.443 107 A N 0.608 123.399 122.820 -0.048 0.000 1.884 107 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 107 A C 0.247 177.950 177.584 0.198 0.000 1.197 107 A CA 2.224 54.227 52.037 -0.057 0.000 0.637 107 A CB -1.917 16.898 19.000 -0.308 0.000 0.827 107 A HN 0.444 nan 8.150 nan 0.000 0.450 108 P HA -0.122 nan 4.420 nan 0.000 0.218 108 P C 1.281 178.643 177.300 0.104 0.000 1.148 108 P CA 0.918 64.086 63.100 0.113 0.000 0.822 108 P CB -0.120 31.606 31.700 0.044 0.000 0.784 109 L N -2.175 119.105 121.223 0.096 0.000 2.240 109 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 109 L C 0.515 177.443 176.870 0.097 0.000 1.106 109 L CA 0.998 55.889 54.840 0.085 0.000 0.793 109 L CB -0.278 41.833 42.059 0.087 0.000 0.927 109 L HN -0.161 nan 8.230 nan 0.000 0.446 110 S N -0.027 115.762 115.700 0.150 0.000 2.060 110 S HA 0.230 4.700 4.470 -0.000 0.000 0.156 110 S C -1.685 173.062 174.600 0.244 0.000 1.690 110 S CA -0.829 57.464 58.200 0.155 0.000 1.238 110 S CB 0.964 64.251 63.200 0.146 0.000 1.150 110 S HN 0.044 nan 8.310 nan 0.000 0.437 111 P HA -0.088 nan 4.420 nan 0.000 0.218 111 P C 0.443 177.507 177.300 -0.394 0.000 1.148 111 P CA 1.140 64.144 63.100 -0.161 0.000 0.822 111 P CB 0.154 31.778 31.700 -0.127 0.000 0.784 112 N N -0.398 118.215 118.700 -0.146 0.000 2.270 112 N HA 0.155 4.895 4.740 -0.000 0.000 0.198 112 N C 0.807 176.306 175.510 -0.018 0.000 1.117 112 N CA 0.007 52.980 53.050 -0.129 0.000 0.845 112 N CB 0.239 38.684 38.487 -0.070 0.000 0.980 112 N HN 0.144 nan 8.380 nan 0.000 0.486 113 A N 0.523 123.408 122.820 0.109 0.000 2.313 113 A HA 0.441 4.761 4.320 -0.000 0.000 0.261 113 A C 0.255 177.985 177.584 0.243 0.000 1.090 113 A CA -0.221 51.925 52.037 0.181 0.000 0.807 113 A CB 0.706 19.830 19.000 0.208 0.000 1.055 113 A HN -0.018 nan 8.150 nan 0.000 0.492 114 V N 2.050 122.054 119.914 0.151 0.000 2.398 114 V HA 0.300 4.420 4.120 -0.000 0.000 0.286 114 V C -0.120 176.027 176.094 0.088 0.000 1.026 114 V CA -0.117 62.261 62.300 0.131 0.000 0.868 114 V CB 1.131 33.000 31.823 0.076 0.000 0.982 114 V HN 0.643 nan 8.190 nan 0.000 0.443 115 I N 6.010 126.613 120.570 0.055 0.000 2.331 115 I HA 0.450 4.620 4.170 -0.000 0.000 0.292 115 I C -0.419 175.676 176.117 -0.037 0.000 0.998 115 I CA -0.259 61.022 61.300 -0.032 0.000 1.267 115 I CB 1.372 39.283 38.000 -0.148 0.000 1.386 115 I HN 0.416 nan 8.210 nan 0.000 0.476 116 I N 6.829 127.377 120.570 -0.037 0.000 2.390 116 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 116 I C -0.082 176.002 176.117 -0.055 0.000 1.016 116 I CA -0.594 60.682 61.300 -0.039 0.000 1.151 116 I CB 1.580 39.567 38.000 -0.021 0.000 1.293 116 I HN 0.542 nan 8.210 nan 0.000 0.458 117 M N 6.701 126.253 119.600 -0.080 0.000 2.250 117 M HA 0.291 4.771 4.480 -0.000 0.000 0.344 117 M C -0.103 176.157 176.300 -0.065 0.000 1.150 117 M CA 0.623 55.875 55.300 -0.080 0.000 1.147 117 M CB 1.335 33.868 32.600 -0.112 0.000 1.498 117 M HN 0.426 nan 8.290 nan 0.000 0.461 118 V N 1.624 121.509 119.914 -0.048 0.000 3.229 118 V HA 0.176 4.296 4.120 -0.000 0.000 0.239 118 V C 0.285 176.367 176.094 -0.020 0.000 1.390 118 V CA -0.123 62.151 62.300 -0.043 0.000 1.231 118 V CB -0.403 31.407 31.823 -0.021 0.000 1.025 118 V HN 0.894 nan 8.190 nan 0.000 0.461 119 N N 2.648 121.344 118.700 -0.008 0.000 2.151 119 N HA -0.064 4.676 4.740 -0.000 0.000 0.265 119 N C -0.459 175.066 175.510 0.025 0.000 1.254 119 N CA 0.369 53.425 53.050 0.011 0.000 0.823 119 N CB 0.170 38.660 38.487 0.005 0.000 1.061 119 N HN 0.341 nan 8.380 nan 0.000 0.472 120 N N 1.871 120.600 118.700 0.047 0.000 2.492 120 N HA 0.336 5.076 4.740 -0.000 0.000 0.289 120 N C -2.526 173.016 175.510 0.052 0.000 1.133 120 N CA -1.495 51.598 53.050 0.071 0.000 0.961 120 N CB 1.128 39.673 38.487 0.097 0.000 1.186 120 N HN 0.334 nan 8.380 nan 0.000 0.493 121 P HA -0.015 nan 4.420 nan 0.000 0.271 121 P C 1.212 178.562 177.300 0.083 0.000 1.233 121 P CA -0.341 62.806 63.100 0.078 0.000 0.764 121 P CB 0.960 32.697 31.700 0.061 0.000 0.825 122 L N 4.250 125.540 121.223 0.112 0.000 1.997 122 L HA -0.229 4.111 4.340 -0.000 0.000 0.216 122 L C 1.134 178.043 176.870 0.065 0.000 1.074 122 L CA 2.560 57.440 54.840 0.065 0.000 0.763 122 L CB -1.182 40.896 42.059 0.032 0.000 0.890 122 L HN 0.281 nan 8.230 nan 0.000 0.434 123 D N -0.116 120.357 120.400 0.121 0.000 2.117 123 D HA -0.116 4.524 4.640 -0.000 0.000 0.198 123 D C 2.264 178.679 176.300 0.192 0.000 0.982 123 D CA 1.414 55.523 54.000 0.182 0.000 0.828 123 D CB -0.040 40.902 40.800 0.237 0.000 0.967 123 D HN 0.488 nan 8.370 nan 0.000 0.464 124 A N 0.826 123.730 122.820 0.140 0.000 1.877 124 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 124 A C 2.056 179.703 177.584 0.105 0.000 1.186 124 A CA 1.180 53.289 52.037 0.119 0.000 0.620 124 A CB -0.420 18.618 19.000 0.063 0.000 0.822 124 A HN 0.064 nan 8.150 nan 0.000 0.443 125 M N 0.004 119.636 119.600 0.054 0.000 2.202 125 M HA -0.109 4.371 4.480 -0.000 0.000 0.262 125 M C 2.076 178.350 176.300 -0.043 0.000 1.063 125 M CA 1.973 57.280 55.300 0.012 0.000 1.097 125 M CB -1.993 30.607 32.600 -0.000 0.000 1.382 125 M HN 0.454 nan 8.290 nan 0.000 0.413 126 T N -0.751 113.746 114.554 -0.096 0.000 2.904 126 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 126 T C 1.675 176.086 174.700 -0.481 0.000 1.059 126 T CA 0.966 62.864 62.100 -0.336 0.000 1.137 126 T CB -0.391 68.213 68.868 -0.440 0.000 0.879 126 T HN 0.297 nan 8.240 nan 0.000 0.467 127 Y N 1.746 121.899 120.300 -0.245 0.000 2.163 127 Y HA -0.026 4.524 4.550 -0.000 0.000 0.288 127 Y C 2.136 178.028 175.900 -0.013 0.000 1.136 127 Y CA 0.648 58.779 58.100 0.053 0.000 1.147 127 Y CB -0.648 37.971 38.460 0.266 0.000 0.987 127 Y HN 0.074 nan 8.280 nan 0.000 0.509 128 L N 0.714 122.086 121.223 0.248 0.000 2.043 128 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 128 L C 2.375 179.249 176.870 0.005 0.000 1.075 128 L CA 2.345 57.268 54.840 0.137 0.000 0.752 128 L CB -1.369 40.732 42.059 0.070 0.000 0.891 128 L HN 0.261 nan 8.230 nan 0.000 0.432 129 A N -0.800 121.971 122.820 -0.082 0.000 1.930 129 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 129 A C 2.423 179.894 177.584 -0.188 0.000 1.175 129 A CA 1.633 53.579 52.037 -0.152 0.000 0.627 129 A CB -1.054 17.832 19.000 -0.190 0.000 0.815 129 A HN 0.587 nan 8.150 nan 0.000 0.443 130 A N -0.492 122.206 122.820 -0.203 0.000 1.930 130 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 130 A C 1.998 179.502 177.584 -0.133 0.000 1.175 130 A CA 1.658 53.591 52.037 -0.174 0.000 0.627 130 A CB -0.407 18.498 19.000 -0.157 0.000 0.815 130 A HN 0.663 nan 8.150 nan 0.000 0.443 131 E N -0.234 119.907 120.200 -0.098 0.000 2.015 131 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 131 E C 1.867 178.454 176.600 -0.023 0.000 0.991 131 E CA 1.451 57.835 56.400 -0.027 0.000 0.802 131 E CB -0.097 29.660 29.700 0.094 0.000 0.759 131 E HN 0.276 nan 8.360 nan 0.000 0.447 132 V N 1.273 121.166 119.914 -0.035 0.000 2.490 132 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 132 V C 2.468 178.521 176.094 -0.069 0.000 1.061 132 V CA 1.947 64.219 62.300 -0.046 0.000 1.064 132 V CB -0.437 31.350 31.823 -0.060 0.000 0.670 132 V HN 0.410 nan 8.190 nan 0.000 0.461 133 S N -0.218 115.407 115.700 -0.124 0.000 2.425 133 S HA 0.166 4.636 4.470 -0.000 0.000 0.225 133 S C 1.859 176.507 174.600 0.080 0.000 1.024 133 S CA 0.885 58.982 58.200 -0.171 0.000 0.951 133 S CB 0.181 63.030 63.200 -0.586 0.000 0.796 133 S HN 1.150 nan 8.310 nan 0.000 0.498 134 G N 0.687 109.526 108.800 0.065 0.000 2.155 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 134 G C -0.079 174.960 174.900 0.231 0.000 0.983 134 G CA 0.285 45.453 45.100 0.114 0.000 0.676 134 G HN 0.438 nan 8.290 nan 0.000 0.528 135 F N 1.025 120.943 119.950 -0.053 0.000 2.444 135 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 135 F C -1.243 174.527 175.800 -0.050 0.000 1.167 135 F CA -2.484 55.491 58.000 -0.042 0.000 1.262 135 F CB -0.046 38.934 39.000 -0.033 0.000 1.196 135 F HN -0.139 nan 8.300 nan 0.000 0.583 136 P HA 0.012 nan 4.420 nan 0.000 0.264 136 P C 0.499 177.842 177.300 0.070 0.000 1.193 136 P CA -0.037 63.087 63.100 0.040 0.000 0.763 136 P CB 0.532 32.237 31.700 0.008 0.000 0.810 137 K N 2.633 123.040 120.400 0.011 0.000 2.173 137 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 137 K C 1.336 178.021 176.600 0.141 0.000 1.046 137 K CA 1.752 58.059 56.287 0.034 0.000 0.929 137 K CB -0.283 32.154 32.500 -0.105 0.000 0.720 137 K HN 0.475 nan 8.250 nan 0.000 0.453 138 E N 0.194 120.458 120.200 0.106 0.000 2.268 138 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 138 E C 1.420 178.088 176.600 0.114 0.000 0.995 138 E CA 0.787 57.252 56.400 0.109 0.000 0.836 138 E CB -0.016 29.727 29.700 0.072 0.000 0.763 138 E HN 0.213 nan 8.360 nan 0.000 0.491 139 R N 0.132 120.706 120.500 0.124 0.000 2.388 139 R HA 0.194 4.534 4.340 -0.000 0.000 0.247 139 R C -0.495 175.897 176.300 0.154 0.000 0.931 139 R CA 0.058 56.243 56.100 0.142 0.000 1.082 139 R CB 0.843 31.239 30.300 0.160 0.000 1.135 139 R HN -0.055 nan 8.270 nan 0.000 0.525 140 V N 3.452 123.445 119.914 0.132 0.000 2.409 140 V HA 0.431 4.551 4.120 -0.000 0.000 0.290 140 V C -0.103 176.028 176.094 0.063 0.000 1.017 140 V CA -0.823 61.501 62.300 0.041 0.000 0.841 140 V CB 1.684 33.491 31.823 -0.027 0.000 1.003 140 V HN 0.137 nan 8.190 nan 0.000 0.426 141 I N 1.461 122.032 120.570 0.002 0.000 3.074 141 I HA 1.031 5.201 4.170 -0.000 0.000 0.310 141 I C 0.035 176.119 176.117 -0.054 0.000 1.153 141 I CA -0.859 60.465 61.300 0.039 0.000 0.993 141 I CB 2.677 40.727 38.000 0.083 0.000 1.237 141 I HN 0.596 nan 8.210 nan 0.000 0.443 142 G N 2.053 110.837 108.800 -0.027 0.000 2.452 142 G HA2 0.435 4.395 3.960 -0.000 0.000 0.324 142 G HA3 0.435 4.395 3.960 -0.000 0.000 0.324 142 G C -1.392 173.475 174.900 -0.055 0.000 1.214 142 G CA -0.391 44.672 45.100 -0.061 0.000 0.947 142 G HN 0.623 nan 8.290 nan 0.000 0.478 143 Q N 0.600 120.347 119.800 -0.089 0.000 2.296 143 Q HA 0.626 4.966 4.340 -0.000 0.000 0.257 143 Q C 0.087 175.961 176.000 -0.211 0.000 0.942 143 Q CA 0.069 55.804 55.803 -0.113 0.000 0.939 143 Q CB 1.386 30.067 28.738 -0.095 0.000 1.198 143 Q HN 0.657 nan 8.270 nan 0.000 0.429 144 A N 3.368 126.057 122.820 -0.218 0.000 1.461 144 A HA 0.197 4.517 4.320 -0.000 0.000 0.209 144 A C 1.331 178.823 177.584 -0.154 0.000 1.769 144 A CA 0.701 52.516 52.037 -0.370 0.000 1.456 144 A CB -0.786 17.999 19.000 -0.360 0.000 1.363 144 A HN 0.684 nan 8.150 nan 0.000 0.395 145 G N 0.567 109.310 108.800 -0.095 0.000 2.476 145 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 145 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 145 G C 1.494 176.363 174.900 -0.051 0.000 1.164 145 G CA 2.029 47.090 45.100 -0.064 0.000 0.768 145 G HN 0.571 nan 8.290 nan 0.000 0.560 146 V N 0.894 120.770 119.914 -0.063 0.000 2.287 146 V HA -0.192 3.928 4.120 -0.000 0.000 0.248 146 V C 2.709 178.767 176.094 -0.061 0.000 1.053 146 V CA 1.882 64.145 62.300 -0.062 0.000 1.027 146 V CB -0.614 31.164 31.823 -0.075 0.000 0.646 146 V HN 0.391 nan 8.190 nan 0.000 0.447 147 L N 0.407 121.591 121.223 -0.064 0.000 2.017 147 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 147 L C 2.167 179.036 176.870 -0.002 0.000 1.073 147 L CA 2.152 56.968 54.840 -0.041 0.000 0.745 147 L CB -1.048 40.992 42.059 -0.032 0.000 0.894 147 L HN 0.321 nan 8.230 nan 0.000 0.432 148 D N 0.147 120.569 120.400 0.037 0.000 2.097 148 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 148 D C 2.107 178.431 176.300 0.040 0.000 0.989 148 D CA 1.699 55.735 54.000 0.061 0.000 0.827 148 D CB -0.169 40.676 40.800 0.076 0.000 0.966 148 D HN 0.541 nan 8.370 nan 0.000 0.456 149 A N 0.948 123.784 122.820 0.027 0.000 2.067 149 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 149 A C 2.270 179.882 177.584 0.046 0.000 1.158 149 A CA 1.698 53.783 52.037 0.080 0.000 0.661 149 A CB -0.350 18.680 19.000 0.050 0.000 0.801 149 A HN 0.235 nan 8.150 nan 0.000 0.452 150 A N 0.121 122.921 122.820 -0.033 0.000 1.897 150 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 150 A C 2.238 179.709 177.584 -0.188 0.000 1.181 150 A CA 1.251 53.227 52.037 -0.103 0.000 0.620 150 A CB -0.423 18.509 19.000 -0.114 0.000 0.821 150 A HN 0.519 nan 8.150 nan 0.000 0.443 151 R N -1.987 118.392 120.500 -0.201 0.000 2.081 151 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 151 R C 2.160 178.055 176.300 -0.674 0.000 1.131 151 R CA 1.704 57.512 56.100 -0.487 0.000 0.960 151 R CB -0.613 29.535 30.300 -0.254 0.000 0.856 151 R HN 0.675 nan 8.270 nan 0.000 0.436 152 Y N 1.966 122.096 120.300 -0.283 0.000 2.114 152 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 152 Y C 2.200 178.039 175.900 -0.101 0.000 1.143 152 Y CA 1.472 59.533 58.100 -0.065 0.000 1.135 152 Y CB -0.228 38.238 38.460 0.011 0.000 0.980 152 Y HN -0.148 nan 8.280 nan 0.000 0.499 153 R N -0.839 119.530 120.500 -0.218 0.000 2.105 153 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 153 R C 2.203 178.341 176.300 -0.270 0.000 1.135 153 R CA 1.894 57.822 56.100 -0.287 0.000 0.967 153 R CB -0.645 29.554 30.300 -0.168 0.000 0.861 153 R HN 0.305 nan 8.270 nan 0.000 0.442 154 T N 0.775 115.141 114.554 -0.314 0.000 2.674 154 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 154 T C 1.348 175.946 174.700 -0.170 0.000 1.039 154 T CA 1.347 63.274 62.100 -0.290 0.000 1.150 154 T CB -0.251 68.372 68.868 -0.409 0.000 0.864 154 T HN 0.059 nan 8.240 nan 0.000 0.427 155 F N 1.071 120.976 119.950 -0.075 0.000 2.202 155 F HA 0.040 4.567 4.527 -0.000 0.000 0.301 155 F C 2.156 177.890 175.800 -0.110 0.000 1.082 155 F CA -0.065 57.897 58.000 -0.064 0.000 1.313 155 F CB -1.097 37.894 39.000 -0.015 0.000 1.024 155 F HN 0.179 nan 8.300 nan 0.000 0.495 156 I N -0.279 120.263 120.570 -0.046 0.000 2.163 156 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 156 I C 2.667 178.712 176.117 -0.120 0.000 1.081 156 I CA 1.194 62.405 61.300 -0.148 0.000 1.353 156 I CB -0.822 36.971 38.000 -0.345 0.000 1.054 156 I HN 0.086 nan 8.210 nan 0.000 0.407 157 A N 0.802 123.539 122.820 -0.138 0.000 1.892 157 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 157 A C 2.356 179.905 177.584 -0.057 0.000 1.188 157 A CA 1.911 53.877 52.037 -0.118 0.000 0.631 157 A CB -0.693 18.238 19.000 -0.116 0.000 0.822 157 A HN 0.355 nan 8.150 nan 0.000 0.447 158 M N -1.503 118.087 119.600 -0.018 0.000 2.080 158 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 158 M C 2.230 178.542 176.300 0.019 0.000 1.068 158 M CA 2.100 57.410 55.300 0.017 0.000 1.109 158 M CB -0.354 32.288 32.600 0.069 0.000 1.342 158 M HN 0.507 nan 8.290 nan 0.000 0.405 159 E N 0.609 120.822 120.200 0.022 0.000 2.047 159 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 159 E C 1.737 178.354 176.600 0.029 0.000 0.987 159 E CA 1.728 58.144 56.400 0.025 0.000 0.799 159 E CB -0.128 29.589 29.700 0.029 0.000 0.752 159 E HN 0.414 nan 8.360 nan 0.000 0.449 160 A N -0.490 122.335 122.820 0.008 0.000 2.238 160 A HA 0.303 4.623 4.320 -0.000 0.000 0.208 160 A C 1.607 179.216 177.584 0.042 0.000 1.177 160 A CA 0.838 52.901 52.037 0.043 0.000 0.804 160 A CB -0.774 18.190 19.000 -0.058 0.000 0.823 160 A HN 0.445 nan 8.150 nan 0.000 0.482 161 G N -0.602 108.206 108.800 0.012 0.000 2.273 161 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.280 161 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.280 161 G C 0.255 175.156 174.900 0.001 0.000 1.047 161 G CA 0.860 45.968 45.100 0.013 0.000 0.869 161 G HN 1.781 nan 8.290 nan 0.000 0.502 162 V N -3.685 116.207 119.914 -0.037 0.000 3.155 162 V HA 0.930 5.050 4.120 -0.000 0.000 0.313 162 V C 0.642 176.696 176.094 -0.067 0.000 1.162 162 V CA -0.348 61.920 62.300 -0.054 0.000 1.048 162 V CB 1.602 33.361 31.823 -0.108 0.000 1.092 162 V HN 1.165 nan 8.190 nan 0.000 0.447 163 S N 0.187 115.849 115.700 -0.063 0.000 2.528 163 S HA 0.235 4.705 4.470 -0.000 0.000 0.277 163 S C 1.135 175.684 174.600 -0.085 0.000 1.297 163 S CA -0.062 58.101 58.200 -0.061 0.000 1.052 163 S CB 0.962 64.136 63.200 -0.045 0.000 0.917 163 S HN 2.015 nan 8.310 nan 0.000 0.492 164 V N 3.979 123.843 119.914 -0.084 0.000 2.688 164 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 164 V C 1.887 177.925 176.094 -0.093 0.000 1.084 164 V CA 1.688 63.928 62.300 -0.101 0.000 1.103 164 V CB -0.970 30.793 31.823 -0.099 0.000 0.688 164 V HN 0.904 nan 8.190 nan 0.000 0.480 165 K N 0.458 120.814 120.400 -0.073 0.000 2.442 165 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 165 K C 1.120 177.682 176.600 -0.064 0.000 1.042 165 K CA 1.351 57.601 56.287 -0.062 0.000 0.958 165 K CB -0.164 32.310 32.500 -0.044 0.000 0.766 165 K HN 0.587 nan 8.250 nan 0.000 0.474 166 D N 0.221 120.573 120.400 -0.080 0.000 2.398 166 D HA 0.035 4.675 4.640 -0.000 0.000 0.210 166 D C -0.320 175.910 176.300 -0.116 0.000 1.094 166 D CA 0.187 54.136 54.000 -0.085 0.000 0.839 166 D CB 0.795 41.544 40.800 -0.085 0.000 0.963 166 D HN -0.136 nan 8.370 nan 0.000 0.506 167 V N 1.817 121.654 119.914 -0.129 0.000 2.370 167 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 167 V C 0.166 176.198 176.094 -0.103 0.000 1.029 167 V CA -0.510 61.700 62.300 -0.150 0.000 0.870 167 V CB 1.741 33.448 31.823 -0.194 0.000 0.984 167 V HN -0.109 nan 8.190 nan 0.000 0.451 168 Q N 2.678 122.435 119.800 -0.071 0.000 2.348 168 Q HA 0.883 5.223 4.340 -0.000 0.000 0.271 168 Q C -0.623 175.389 176.000 0.021 0.000 1.067 168 Q CA -0.810 54.981 55.803 -0.019 0.000 0.839 168 Q CB 2.708 31.449 28.738 0.005 0.000 1.354 168 Q HN 0.906 nan 8.270 nan 0.000 0.447 169 A N 1.972 124.840 122.820 0.080 0.000 2.518 169 A HA 0.463 4.783 4.320 -0.000 0.000 0.295 169 A C -1.553 176.135 177.584 0.174 0.000 1.052 169 A CA -0.636 51.521 52.037 0.200 0.000 0.824 169 A CB 1.209 20.416 19.000 0.345 0.000 1.325 169 A HN 0.619 nan 8.150 nan 0.000 0.394 170 M N 3.020 122.718 119.600 0.163 0.000 2.249 170 M HA 0.725 5.205 4.480 -0.000 0.000 0.351 170 M C -1.145 175.153 176.300 -0.004 0.000 1.180 170 M CA -1.212 54.124 55.300 0.061 0.000 1.127 170 M CB 1.068 33.689 32.600 0.035 0.000 1.546 170 M HN 0.836 nan 8.290 nan 0.000 0.461 171 L N 6.184 127.363 121.223 -0.074 0.000 2.470 171 L HA 0.609 4.949 4.340 -0.000 0.000 0.268 171 L C -1.890 174.874 176.870 -0.175 0.000 0.964 171 L CA -0.202 54.555 54.840 -0.139 0.000 0.839 171 L CB 1.665 43.653 42.059 -0.118 0.000 1.276 171 L HN 0.920 nan 8.230 nan 0.000 0.403 172 M N 2.588 122.051 119.600 -0.229 0.000 2.796 172 M HA 0.838 5.318 4.480 -0.000 0.000 0.303 172 M C 0.469 176.517 176.300 -0.419 0.000 1.240 172 M CA -0.027 55.076 55.300 -0.328 0.000 0.831 172 M CB 2.228 34.607 32.600 -0.368 0.000 1.750 172 M HN 0.867 nan 8.290 nan 0.000 0.484 173 G N -0.029 108.306 108.800 -0.775 0.000 2.610 173 G HA2 0.039 3.999 3.960 -0.000 0.000 0.304 173 G HA3 0.039 3.999 3.960 -0.000 0.000 0.304 173 G C -0.455 173.942 174.900 -0.837 0.000 1.309 173 G CA -0.691 43.733 45.100 -1.127 0.000 0.906 173 G HN 1.107 nan 8.290 nan 0.000 0.521 174 G N -1.486 107.046 108.800 -0.447 0.000 2.503 174 G HA2 0.498 4.458 3.960 -0.000 0.000 0.257 174 G HA3 0.498 4.458 3.960 -0.000 0.000 0.257 174 G C 0.087 174.976 174.900 -0.018 0.000 1.214 174 G CA 0.406 45.456 45.100 -0.083 0.000 0.839 174 G HN 1.292 nan 8.290 nan 0.000 0.559 175 H N 0.414 119.453 119.070 -0.053 0.000 3.195 175 H HA 0.466 5.022 4.556 -0.000 0.000 0.241 175 H C 0.779 176.100 175.328 -0.013 0.000 1.823 175 H CA 0.632 56.657 56.048 -0.038 0.000 1.466 175 H CB -0.510 29.239 29.762 -0.021 0.000 1.819 175 H HN 0.641 nan 8.280 nan 0.000 0.575 176 G N 1.225 109.935 108.800 -0.150 0.000 2.782 176 G HA2 0.051 4.011 3.960 -0.000 0.000 0.304 176 G HA3 0.051 4.011 3.960 -0.000 0.000 0.304 176 G C -0.010 174.823 174.900 -0.112 0.000 1.315 176 G CA -0.590 44.426 45.100 -0.140 0.000 0.791 176 G HN 0.269 nan 8.290 nan 0.000 0.519 177 D N -0.061 120.295 120.400 -0.073 0.000 2.221 177 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 177 D C 1.693 177.969 176.300 -0.039 0.000 0.982 177 D CA 1.132 55.101 54.000 -0.052 0.000 0.857 177 D CB 0.196 40.976 40.800 -0.034 0.000 0.934 177 D HN 0.433 nan 8.370 nan 0.000 0.475 178 E N -0.132 120.052 120.200 -0.026 0.000 2.463 178 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 178 E C 0.698 177.280 176.600 -0.031 0.000 1.083 178 E CA -0.240 56.153 56.400 -0.012 0.000 0.872 178 E CB -0.294 29.417 29.700 0.019 0.000 0.966 178 E HN 0.329 nan 8.360 nan 0.000 0.491 179 M N 1.065 120.630 119.600 -0.059 0.000 2.235 179 M HA -0.066 4.414 4.480 -0.000 0.000 0.336 179 M C -0.668 175.572 176.300 -0.100 0.000 1.146 179 M CA 0.686 55.931 55.300 -0.092 0.000 1.018 179 M CB 0.501 33.047 32.600 -0.089 0.000 1.694 179 M HN -0.157 nan 8.290 nan 0.000 0.451 180 V N 8.120 127.952 119.914 -0.137 0.000 2.220 180 V HA 0.331 4.451 4.120 -0.000 0.000 0.265 180 V C -2.112 173.876 176.094 -0.177 0.000 1.078 180 V CA -1.428 60.792 62.300 -0.133 0.000 0.872 180 V CB 0.260 32.013 31.823 -0.116 0.000 1.121 180 V HN 0.723 nan 8.190 nan 0.000 0.460 181 P HA 0.224 nan 4.420 nan 0.000 0.271 181 P C -0.588 176.548 177.300 -0.273 0.000 1.216 181 P CA -0.028 62.828 63.100 -0.406 0.000 0.776 181 P CB 1.247 32.538 31.700 -0.682 0.000 0.881 182 L N 5.661 126.771 121.223 -0.188 0.000 2.371 182 L HA 0.266 4.606 4.340 -0.000 0.000 0.262 182 L C -1.495 175.475 176.870 0.167 0.000 1.054 182 L CA -1.882 52.985 54.840 0.044 0.000 0.924 182 L CB 1.315 43.461 42.059 0.146 0.000 1.295 182 L HN 0.174 nan 8.230 nan 0.000 0.441 183 P HA -0.223 nan 4.420 nan 0.000 0.216 183 P C 1.545 178.941 177.300 0.160 0.000 1.154 183 P CA 1.256 64.493 63.100 0.228 0.000 0.865 183 P CB 0.129 31.931 31.700 0.171 0.000 0.789 184 R N -1.523 119.041 120.500 0.108 0.000 2.241 184 R HA -0.042 4.298 4.340 -0.000 0.000 0.224 184 R C 0.662 176.812 176.300 -0.250 0.000 1.101 184 R CA 0.949 57.010 56.100 -0.065 0.000 0.995 184 R CB -0.452 29.783 30.300 -0.107 0.000 0.870 184 R HN 0.162 nan 8.270 nan 0.000 0.463 185 F N 0.039 120.032 119.950 0.071 0.000 2.772 185 F HA 0.224 4.751 4.527 -0.000 0.000 0.302 185 F C -0.199 175.654 175.800 0.088 0.000 1.136 185 F CA -0.515 57.525 58.000 0.066 0.000 1.322 185 F CB 0.991 40.021 39.000 0.049 0.000 0.967 185 F HN -0.095 nan 8.300 nan 0.000 0.513 186 S N -0.388 115.431 115.700 0.198 0.000 2.561 186 S HA 0.778 5.248 4.470 -0.000 0.000 0.303 186 S C -0.340 174.302 174.600 0.070 0.000 1.110 186 S CA -0.475 57.828 58.200 0.172 0.000 1.034 186 S CB 1.712 65.085 63.200 0.288 0.000 1.010 186 S HN 0.123 nan 8.310 nan 0.000 0.482 187 T N 0.052 114.623 114.554 0.028 0.000 2.906 187 T HA 0.724 5.074 4.350 -0.000 0.000 0.295 187 T C -0.552 174.102 174.700 -0.077 0.000 1.075 187 T CA -0.919 61.179 62.100 -0.003 0.000 1.005 187 T CB 1.011 69.891 68.868 0.021 0.000 1.136 187 T HN 0.662 nan 8.240 nan 0.000 0.498 188 I N 2.207 122.706 120.570 -0.117 0.000 2.390 188 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 188 I C 0.702 176.772 176.117 -0.078 0.000 1.016 188 I CA -0.498 60.662 61.300 -0.232 0.000 1.151 188 I CB 1.388 38.980 38.000 -0.680 0.000 1.293 188 I HN 1.018 nan 8.210 nan 0.000 0.458 189 S N 4.821 120.491 115.700 -0.051 0.000 3.682 189 S HA -0.206 4.264 4.470 -0.000 0.000 0.354 189 S C 1.202 175.818 174.600 0.027 0.000 1.034 189 S CA 1.061 59.259 58.200 -0.003 0.000 1.084 189 S CB -1.075 62.134 63.200 0.015 0.000 0.903 189 S HN 1.433 nan 8.310 nan 0.000 0.470 190 G N -0.605 108.208 108.800 0.022 0.000 2.179 190 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 190 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 190 G C 0.075 175.008 174.900 0.055 0.000 0.977 190 G CA 0.268 45.389 45.100 0.034 0.000 0.641 190 G HN 0.969 nan 8.290 nan 0.000 0.533 191 I N 2.135 122.763 120.570 0.097 0.000 2.321 191 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 191 I C -2.029 174.197 176.117 0.182 0.000 0.998 191 I CA -2.486 58.911 61.300 0.162 0.000 1.227 191 I CB 1.644 39.830 38.000 0.310 0.000 1.368 191 I HN -0.185 nan 8.210 nan 0.000 0.466 192 P HA -0.084 nan 4.420 nan 0.000 0.261 192 P C 1.029 178.447 177.300 0.196 0.000 1.165 192 P CA 0.206 63.367 63.100 0.101 0.000 0.759 192 P CB 0.548 32.279 31.700 0.050 0.000 0.772 193 V N 2.957 122.955 119.914 0.140 0.000 2.568 193 V HA -0.251 3.869 4.120 -0.000 0.000 0.253 193 V C 2.155 178.379 176.094 0.216 0.000 1.072 193 V CA 2.547 64.943 62.300 0.160 0.000 1.084 193 V CB -1.299 30.552 31.823 0.047 0.000 0.676 193 V HN 0.684 nan 8.190 nan 0.000 0.469 194 S N -0.145 115.640 115.700 0.143 0.000 2.419 194 S HA -0.196 4.274 4.470 -0.000 0.000 0.235 194 S C 1.629 176.282 174.600 0.088 0.000 1.019 194 S CA 1.132 59.392 58.200 0.101 0.000 0.982 194 S CB -0.362 62.873 63.200 0.058 0.000 0.789 194 S HN 0.631 nan 8.310 nan 0.000 0.490 195 E N 0.257 120.517 120.200 0.100 0.000 2.478 195 E HA 0.102 4.452 4.350 -0.000 0.000 0.198 195 E C 0.602 177.071 176.600 -0.217 0.000 1.046 195 E CA 0.518 56.876 56.400 -0.070 0.000 0.870 195 E CB -0.201 29.408 29.700 -0.150 0.000 0.818 195 E HN 0.733 nan 8.360 nan 0.000 0.527 196 F N -0.690 119.256 119.950 -0.007 0.000 2.667 196 F HA 0.292 4.819 4.527 -0.000 0.000 0.288 196 F C 1.030 176.827 175.800 -0.005 0.000 1.086 196 F CA -0.035 57.960 58.000 -0.009 0.000 1.297 196 F CB 0.805 39.796 39.000 -0.015 0.000 1.059 196 F HN -0.203 nan 8.300 nan 0.000 0.624 197 I N 0.087 120.772 120.570 0.192 0.000 2.509 197 I HA 0.538 4.708 4.170 -0.000 0.000 0.293 197 I C -0.088 176.072 176.117 0.073 0.000 1.020 197 I CA -1.358 60.008 61.300 0.110 0.000 1.088 197 I CB 1.703 39.759 38.000 0.094 0.000 1.267 197 I HN -0.125 nan 8.210 nan 0.000 0.430 198 A N 6.932 129.782 122.820 0.050 0.000 2.445 198 A HA 0.342 4.662 4.320 -0.000 0.000 0.242 198 A C -1.767 175.841 177.584 0.040 0.000 1.075 198 A CA -0.928 51.131 52.037 0.035 0.000 0.777 198 A CB -0.140 18.874 19.000 0.024 0.000 1.013 198 A HN 0.575 nan 8.150 nan 0.000 0.493 199 P HA -0.250 nan 4.420 nan 0.000 0.216 199 P C 1.048 178.368 177.300 0.034 0.000 1.157 199 P CA 1.839 64.961 63.100 0.037 0.000 0.880 199 P CB 0.002 31.719 31.700 0.028 0.000 0.791 200 D N -0.723 119.691 120.400 0.024 0.000 2.123 200 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 200 D C 2.020 178.332 176.300 0.019 0.000 0.992 200 D CA 1.412 55.423 54.000 0.018 0.000 0.833 200 D CB -0.724 40.083 40.800 0.012 0.000 0.954 200 D HN 0.014 nan 8.370 nan 0.000 0.455 201 R N 0.019 120.533 120.500 0.023 0.000 2.073 201 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 201 R C 2.384 178.707 176.300 0.038 0.000 1.120 201 R CA 0.535 56.648 56.100 0.023 0.000 0.967 201 R CB -1.049 29.266 30.300 0.025 0.000 0.862 201 R HN 0.243 nan 8.270 nan 0.000 0.436 202 L N 0.173 121.430 121.223 0.057 0.000 2.131 202 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 202 L C 1.950 178.877 176.870 0.096 0.000 1.092 202 L CA 2.092 56.986 54.840 0.091 0.000 0.759 202 L CB -0.814 41.304 42.059 0.099 0.000 0.903 202 L HN 0.252 nan 8.230 nan 0.000 0.435 203 A N -1.175 121.681 122.820 0.060 0.000 1.873 203 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 203 A C 2.159 179.761 177.584 0.031 0.000 1.186 203 A CA 1.692 53.756 52.037 0.045 0.000 0.616 203 A CB -0.546 18.470 19.000 0.027 0.000 0.823 203 A HN 0.625 nan 8.150 nan 0.000 0.442 204 Q N -0.548 119.260 119.800 0.013 0.000 2.135 204 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 204 Q C 1.988 177.969 176.000 -0.032 0.000 0.981 204 Q CA 1.488 57.280 55.803 -0.019 0.000 0.856 204 Q CB -0.338 28.380 28.738 -0.034 0.000 0.902 204 Q HN 0.743 nan 8.270 nan 0.000 0.425 205 I N -0.210 120.372 120.570 0.019 0.000 2.252 205 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 205 I C 2.162 178.387 176.117 0.180 0.000 1.102 205 I CA 0.679 62.022 61.300 0.071 0.000 1.385 205 I CB -0.167 37.931 38.000 0.163 0.000 1.064 205 I HN 0.036 nan 8.210 nan 0.000 0.414 206 V N 0.909 120.922 119.914 0.165 0.000 2.332 206 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 206 V C 2.533 178.652 176.094 0.041 0.000 1.055 206 V CA 2.231 64.587 62.300 0.094 0.000 1.038 206 V CB -0.586 31.260 31.823 0.037 0.000 0.651 206 V HN 0.440 nan 8.190 nan 0.000 0.450 207 E N 0.598 120.809 120.200 0.018 0.000 2.072 207 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 207 E C 2.343 178.930 176.600 -0.021 0.000 0.985 207 E CA 1.481 57.876 56.400 -0.009 0.000 0.801 207 E CB -0.361 29.326 29.700 -0.022 0.000 0.750 207 E HN 0.446 nan 8.360 nan 0.000 0.452 208 R N -0.512 119.947 120.500 -0.069 0.000 2.096 208 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 208 R C 1.968 178.298 176.300 0.050 0.000 1.127 208 R CA 1.841 57.841 56.100 -0.166 0.000 0.968 208 R CB -0.395 29.559 30.300 -0.576 0.000 0.861 208 R HN 0.233 nan 8.270 nan 0.000 0.440 209 T N 0.661 115.350 114.554 0.225 0.000 2.622 209 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 209 T C 1.770 176.559 174.700 0.147 0.000 1.047 209 T CA 1.551 63.864 62.100 0.355 0.000 1.159 209 T CB -0.209 68.828 68.868 0.281 0.000 0.863 209 T HN 0.374 nan 8.240 nan 0.000 0.422 210 R N 0.931 121.462 120.500 0.052 0.000 2.117 210 R HA -0.032 4.308 4.340 -0.000 0.000 0.243 210 R C 1.850 178.145 176.300 -0.008 0.000 1.143 210 R CA 0.913 57.010 56.100 -0.005 0.000 0.968 210 R CB -0.083 30.202 30.300 -0.026 0.000 0.863 210 R HN 0.199 nan 8.270 nan 0.000 0.444 211 K N 0.052 120.459 120.400 0.012 0.000 2.410 211 K HA 0.108 4.428 4.320 -0.000 0.000 0.200 211 K C 1.622 178.244 176.600 0.037 0.000 1.023 211 K CA 0.254 56.543 56.287 0.003 0.000 1.149 211 K CB 0.692 33.186 32.500 -0.011 0.000 0.859 211 K HN 0.257 nan 8.250 nan 0.000 0.514 212 G N 1.343 110.201 108.800 0.096 0.000 2.476 212 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 212 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 212 G C 1.554 176.512 174.900 0.097 0.000 1.164 212 G CA 1.261 46.458 45.100 0.163 0.000 0.768 212 G HN 0.404 nan 8.290 nan 0.000 0.560 213 G N 0.747 109.577 108.800 0.050 0.000 2.446 213 G HA2 0.027 3.987 3.960 -0.000 0.000 0.217 213 G HA3 0.027 3.987 3.960 -0.000 0.000 0.217 213 G C 1.802 176.718 174.900 0.028 0.000 1.168 213 G CA 1.401 46.523 45.100 0.037 0.000 0.771 213 G HN 0.659 nan 8.290 nan 0.000 0.551 214 G N 0.263 109.070 108.800 0.012 0.000 2.432 214 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 214 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 214 G C 1.499 176.409 174.900 0.016 0.000 1.135 214 G CA 1.157 46.262 45.100 0.009 0.000 0.767 214 G HN 0.564 nan 8.290 nan 0.000 0.550 215 E N 0.123 120.339 120.200 0.027 0.000 2.051 215 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 215 E C 2.404 179.023 176.600 0.032 0.000 0.991 215 E CA 0.828 57.246 56.400 0.029 0.000 0.799 215 E CB -0.199 29.530 29.700 0.047 0.000 0.748 215 E HN 0.509 nan 8.360 nan 0.000 0.449 216 I N 0.406 121.000 120.570 0.040 0.000 2.202 216 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 216 I C 2.433 178.560 176.117 0.017 0.000 1.091 216 I CA 0.608 61.926 61.300 0.029 0.000 1.368 216 I CB -0.189 37.829 38.000 0.029 0.000 1.058 216 I HN 0.071 nan 8.210 nan 0.000 0.410 217 V N 1.534 121.459 119.914 0.018 0.000 2.324 217 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 217 V C 2.055 178.155 176.094 0.010 0.000 1.060 217 V CA 2.046 64.353 62.300 0.013 0.000 1.042 217 V CB -0.855 30.976 31.823 0.014 0.000 0.650 217 V HN 0.490 nan 8.190 nan 0.000 0.450 218 N N -0.285 118.422 118.700 0.011 0.000 2.453 218 N HA -0.030 4.710 4.740 -0.000 0.000 0.183 218 N C 1.641 177.157 175.510 0.010 0.000 1.041 218 N CA 1.033 54.088 53.050 0.009 0.000 0.900 218 N CB -0.106 38.385 38.487 0.007 0.000 0.961 218 N HN 0.438 nan 8.380 nan 0.000 0.443 219 L N 0.097 121.326 121.223 0.011 0.000 2.130 219 L HA 0.076 4.416 4.340 -0.000 0.000 0.200 219 L C 2.186 179.063 176.870 0.011 0.000 1.075 219 L CA 0.432 55.280 54.840 0.012 0.000 0.768 219 L CB -0.369 41.699 42.059 0.016 0.000 0.933 219 L HN 0.018 nan 8.230 nan 0.000 0.451 220 L N -0.439 120.789 121.223 0.007 0.000 2.046 220 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 220 L C 1.675 178.547 176.870 0.004 0.000 1.077 220 L CA 1.312 56.154 54.840 0.002 0.000 0.747 220 L CB -0.384 41.666 42.059 -0.014 0.000 0.896 220 L HN 0.324 nan 8.230 nan 0.000 0.432 221 K N -1.909 118.494 120.400 0.005 0.000 3.376 221 K HA -0.260 4.060 4.320 -0.000 0.000 0.326 221 K C 1.173 177.779 176.600 0.010 0.000 0.744 221 K CA 1.718 58.010 56.287 0.009 0.000 1.436 221 K CB -1.630 30.877 32.500 0.012 0.000 1.298 221 K HN 0.547 nan 8.250 nan 0.000 0.463 222 T N -1.867 112.690 114.554 0.006 0.000 3.132 222 T HA 0.501 4.851 4.350 -0.000 0.000 0.274 222 T C 0.358 175.060 174.700 0.005 0.000 1.011 222 T CA 0.329 62.438 62.100 0.015 0.000 0.899 222 T CB 1.335 70.221 68.868 0.029 0.000 1.089 222 T HN 0.531 nan 8.240 nan 0.000 0.543 223 G N 0.735 109.521 108.800 -0.023 0.000 2.488 223 G HA2 0.539 4.499 3.960 -0.000 0.000 0.301 223 G HA3 0.539 4.499 3.960 -0.000 0.000 0.301 223 G C -1.275 173.605 174.900 -0.034 0.000 1.339 223 G CA -0.257 44.813 45.100 -0.051 0.000 0.803 223 G HN 0.649 nan 8.290 nan 0.000 0.482 224 S N -1.030 114.660 115.700 -0.018 0.000 2.715 224 S HA 0.865 5.335 4.470 -0.000 0.000 0.307 224 S C 0.488 175.131 174.600 0.071 0.000 1.119 224 S CA 0.040 58.255 58.200 0.026 0.000 0.937 224 S CB 1.368 64.597 63.200 0.048 0.000 1.150 224 S HN 2.240 nan 8.310 nan 0.000 0.521 225 A N 0.366 123.221 122.820 0.057 0.000 2.547 225 A HA 0.427 4.747 4.320 -0.000 0.000 0.233 225 A C 0.206 177.865 177.584 0.125 0.000 1.067 225 A CA 0.614 52.665 52.037 0.023 0.000 0.763 225 A CB -0.724 18.288 19.000 0.021 0.000 1.007 225 A HN 1.640 nan 8.150 nan 0.000 0.506 226 Y N -2.407 117.833 120.300 -0.100 0.000 2.476 226 Y HA 0.221 4.771 4.550 -0.000 0.000 0.281 226 Y C 1.333 177.212 175.900 -0.035 0.000 1.126 226 Y CA -0.095 57.946 58.100 -0.099 0.000 1.084 226 Y CB -0.430 37.939 38.460 -0.152 0.000 1.339 226 Y HN 0.432 nan 8.280 nan 0.000 0.556 227 Y N 1.972 122.230 120.300 -0.071 0.000 2.089 227 Y HA -0.036 4.514 4.550 -0.000 0.000 0.282 227 Y C 2.875 178.905 175.900 0.217 0.000 1.139 227 Y CA 2.076 60.271 58.100 0.159 0.000 1.123 227 Y CB -0.987 37.480 38.460 0.013 0.000 0.980 227 Y HN 0.291 nan 8.280 nan 0.000 0.493 228 A N 0.005 122.945 122.820 0.200 0.000 1.877 228 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 228 A C -0.055 177.539 177.584 0.017 0.000 1.186 228 A CA 1.582 53.649 52.037 0.050 0.000 0.620 228 A CB -1.858 17.144 19.000 0.004 0.000 0.822 228 A HN 0.285 nan 8.150 nan 0.000 0.443 229 P HA -0.170 nan 4.420 nan 0.000 0.215 229 P C 1.823 179.154 177.300 0.050 0.000 1.157 229 P CA 2.140 65.266 63.100 0.042 0.000 0.874 229 P CB -0.121 31.627 31.700 0.079 0.000 0.790 230 A N -0.166 122.746 122.820 0.153 0.000 1.877 230 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 230 A C 2.326 179.937 177.584 0.045 0.000 1.186 230 A CA 2.247 54.420 52.037 0.227 0.000 0.620 230 A CB -1.669 17.620 19.000 0.481 0.000 0.822 230 A HN 0.186 nan 8.150 nan 0.000 0.443 231 A N -0.066 122.603 122.820 -0.250 0.000 1.883 231 A HA 0.097 4.417 4.320 -0.000 0.000 0.217 231 A C 2.545 179.899 177.584 -0.383 0.000 1.186 231 A CA 2.405 53.955 52.037 -0.812 0.000 0.624 231 A CB -1.162 17.270 19.000 -0.948 0.000 0.822 231 A HN 1.123 nan 8.150 nan 0.000 0.444 232 A N -0.905 121.783 122.820 -0.220 0.000 1.865 232 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 232 A C 2.334 179.853 177.584 -0.109 0.000 1.191 232 A CA 2.518 54.465 52.037 -0.148 0.000 0.623 232 A CB -1.489 17.447 19.000 -0.106 0.000 0.826 232 A HN 0.462 nan 8.150 nan 0.000 0.444 233 T N 0.481 114.992 114.554 -0.071 0.000 2.684 233 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 233 T C 2.208 176.888 174.700 -0.034 0.000 1.036 233 T CA 1.818 63.896 62.100 -0.037 0.000 1.148 233 T CB -0.585 68.283 68.868 0.000 0.000 0.863 233 T HN 0.640 nan 8.240 nan 0.000 0.436 234 A N 1.243 124.039 122.820 -0.040 0.000 1.883 234 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 234 A C 2.295 179.847 177.584 -0.054 0.000 1.186 234 A CA 2.090 54.113 52.037 -0.024 0.000 0.624 234 A CB -0.881 18.112 19.000 -0.012 0.000 0.822 234 A HN 0.579 nan 8.150 nan 0.000 0.444 235 Q N -1.058 118.680 119.800 -0.104 0.000 2.135 235 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 235 Q C 2.104 178.072 176.000 -0.053 0.000 0.981 235 Q CA 1.885 57.634 55.803 -0.090 0.000 0.856 235 Q CB -0.190 28.476 28.738 -0.120 0.000 0.902 235 Q HN 0.735 nan 8.270 nan 0.000 0.425 236 M N -0.817 118.754 119.600 -0.049 0.000 2.132 236 M HA -0.163 4.317 4.480 -0.000 0.000 0.263 236 M C 2.148 178.439 176.300 -0.014 0.000 1.065 236 M CA 1.041 56.324 55.300 -0.029 0.000 1.122 236 M CB -0.043 32.539 32.600 -0.029 0.000 1.365 236 M HN 0.100 nan 8.290 nan 0.000 0.411 237 V N 0.619 120.526 119.914 -0.011 0.000 2.287 237 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 237 V C 2.259 178.354 176.094 0.001 0.000 1.053 237 V CA 2.343 64.643 62.300 0.001 0.000 1.027 237 V CB -0.887 30.940 31.823 0.007 0.000 0.646 237 V HN 0.559 nan 8.190 nan 0.000 0.447 238 E N 0.364 120.561 120.200 -0.005 0.000 2.085 238 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 238 E C 2.228 178.826 176.600 -0.003 0.000 0.994 238 E CA 1.458 57.856 56.400 -0.003 0.000 0.801 238 E CB -0.269 29.425 29.700 -0.011 0.000 0.743 238 E HN 0.553 nan 8.360 nan 0.000 0.453 239 A N 0.573 123.389 122.820 -0.008 0.000 1.940 239 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 239 A C 2.379 179.965 177.584 0.004 0.000 1.176 239 A CA 1.729 53.764 52.037 -0.004 0.000 0.631 239 A CB -0.642 18.354 19.000 -0.007 0.000 0.814 239 A HN 0.242 nan 8.150 nan 0.000 0.446 240 V N -0.072 119.846 119.914 0.007 0.000 2.255 240 V HA -0.203 3.917 4.120 -0.000 0.000 0.243 240 V C 2.540 178.642 176.094 0.013 0.000 1.038 240 V CA 1.760 64.068 62.300 0.013 0.000 1.008 240 V CB -0.865 30.969 31.823 0.018 0.000 0.645 240 V HN 0.561 nan 8.190 nan 0.000 0.449 241 L N -0.338 120.892 121.223 0.012 0.000 2.042 241 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 241 L C 2.452 179.329 176.870 0.011 0.000 1.076 241 L CA 1.491 56.338 54.840 0.012 0.000 0.749 241 L CB -0.538 41.528 42.059 0.012 0.000 0.893 241 L HN 0.270 nan 8.230 nan 0.000 0.432 242 K N -0.622 119.784 120.400 0.009 0.000 2.393 242 K HA -0.027 4.293 4.320 -0.000 0.000 0.193 242 K C 0.047 176.652 176.600 0.008 0.000 1.026 242 K CA 0.184 56.477 56.287 0.009 0.000 1.064 242 K CB -0.018 32.486 32.500 0.007 0.000 0.833 242 K HN 0.103 nan 8.250 nan 0.000 0.521 243 D N 1.533 121.938 120.400 0.008 0.000 2.689 243 D HA -0.161 4.479 4.640 -0.000 0.000 0.237 243 D C 0.450 176.754 176.300 0.007 0.000 1.148 243 D CA 0.618 54.623 54.000 0.009 0.000 0.656 243 D CB -0.835 39.970 40.800 0.009 0.000 1.050 243 D HN 0.152 nan 8.370 nan 0.000 0.426 244 K N 0.457 120.861 120.400 0.005 0.000 2.288 244 K HA -0.027 4.293 4.320 -0.000 0.000 0.201 244 K C 0.693 177.296 176.600 0.005 0.000 1.048 244 K CA 0.830 57.119 56.287 0.004 0.000 0.956 244 K CB 0.080 32.580 32.500 -0.000 0.000 0.746 244 K HN 0.326 nan 8.250 nan 0.000 0.461 245 K N 1.427 121.830 120.400 0.006 0.000 3.239 245 K HA -0.153 4.167 4.320 -0.000 0.000 0.270 245 K C -0.888 175.716 176.600 0.007 0.000 1.049 245 K CA 0.319 56.611 56.287 0.008 0.000 0.769 245 K CB -0.980 31.526 32.500 0.009 0.000 1.305 245 K HN 0.099 nan 8.250 nan 0.000 0.469 246 R N 0.349 120.851 120.500 0.003 0.000 2.539 246 R HA 0.281 4.621 4.340 -0.000 0.000 0.275 246 R C 0.371 176.674 176.300 0.004 0.000 1.077 246 R CA -0.555 55.545 56.100 -0.000 0.000 1.097 246 R CB 0.776 31.071 30.300 -0.008 0.000 1.018 246 R HN 0.038 nan 8.270 nan 0.000 0.483 247 V N 5.368 125.285 119.914 0.005 0.000 2.333 247 V HA 0.421 4.541 4.120 -0.000 0.000 0.274 247 V C 0.403 176.499 176.094 0.003 0.000 1.028 247 V CA -0.219 62.087 62.300 0.010 0.000 0.851 247 V CB 0.634 32.467 31.823 0.018 0.000 1.000 247 V HN 0.739 nan 8.190 nan 0.000 0.456 248 M N 5.287 124.887 119.600 -0.000 0.000 2.682 248 M HA 0.704 5.184 4.480 -0.000 0.000 0.272 248 M C -3.253 173.038 176.300 -0.016 0.000 1.232 248 M CA -1.843 53.451 55.300 -0.011 0.000 0.849 248 M CB 2.939 35.527 32.600 -0.019 0.000 1.695 248 M HN 0.214 nan 8.290 nan 0.000 0.481 249 P HA 0.379 nan 4.420 nan 0.000 0.287 249 P C -1.120 176.154 177.300 -0.043 0.000 1.294 249 P CA -0.256 62.815 63.100 -0.048 0.000 0.776 249 P CB 1.327 32.984 31.700 -0.072 0.000 0.889 250 V N 0.248 120.147 119.914 -0.025 0.000 3.049 250 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 250 V C -0.363 175.749 176.094 0.031 0.000 1.148 250 V CA -1.580 60.716 62.300 -0.006 0.000 0.990 250 V CB 1.710 33.544 31.823 0.018 0.000 1.039 250 V HN 0.541 nan 8.190 nan 0.000 0.430 251 A N 2.541 125.396 122.820 0.057 0.000 2.444 251 A HA 0.800 5.120 4.320 -0.000 0.000 0.287 251 A C 0.532 178.321 177.584 0.341 0.000 1.195 251 A CA 0.527 52.663 52.037 0.167 0.000 0.858 251 A CB -0.805 18.288 19.000 0.156 0.000 1.117 251 A HN 2.207 nan 8.150 nan 0.000 0.521 252 A N 2.413 125.414 122.820 0.302 0.000 2.346 252 A HA 0.663 4.983 4.320 -0.000 0.000 0.313 252 A C -0.880 176.661 177.584 -0.071 0.000 1.140 252 A CA -0.575 51.622 52.037 0.267 0.000 0.826 252 A CB 0.629 19.714 19.000 0.142 0.000 1.332 252 A HN 0.960 nan 8.150 nan 0.000 0.457 253 Y N 1.289 121.277 120.300 -0.520 0.000 2.452 253 Y HA 0.516 5.066 4.550 -0.000 0.000 0.348 253 Y C -0.508 175.218 175.900 -0.289 0.000 0.985 253 Y CA -0.481 57.141 58.100 -0.798 0.000 1.214 253 Y CB 0.207 38.173 38.460 -0.824 0.000 1.136 253 Y HN 0.464 nan 8.280 nan 0.000 0.523 254 L N 5.850 126.666 121.223 -0.678 0.000 2.312 254 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 254 L C 0.609 177.117 176.870 -0.604 0.000 1.070 254 L CA -0.387 54.188 54.840 -0.443 0.000 0.805 254 L CB 1.259 43.192 42.059 -0.210 0.000 1.174 254 L HN 0.720 nan 8.230 nan 0.000 0.434 255 T N -2.253 112.107 114.554 -0.323 0.000 3.415 255 T HA 0.476 4.826 4.350 -0.000 0.000 0.282 255 T C 0.759 175.382 174.700 -0.127 0.000 1.007 255 T CA 0.128 62.094 62.100 -0.224 0.000 0.958 255 T CB 0.649 69.452 68.868 -0.109 0.000 1.171 255 T HN 0.963 nan 8.240 nan 0.000 0.500 256 G N 0.895 109.621 108.800 -0.124 0.000 2.624 256 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.190 256 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.190 256 G C -0.109 174.744 174.900 -0.078 0.000 1.008 256 G CA -0.809 44.239 45.100 -0.086 0.000 0.731 256 G HN 0.562 nan 8.290 nan 0.000 0.478 257 Q N -0.303 119.452 119.800 -0.074 0.000 2.315 257 Q HA 0.482 4.822 4.340 -0.000 0.000 0.289 257 Q C 0.537 176.545 176.000 0.013 0.000 1.044 257 Q CA 0.438 56.174 55.803 -0.111 0.000 0.920 257 Q CB -0.126 28.588 28.738 -0.039 0.000 1.214 257 Q HN 0.593 nan 8.270 nan 0.000 0.392 258 Y N -0.071 120.208 120.300 -0.034 0.000 4.324 258 Y HA -0.288 4.262 4.550 -0.000 0.000 0.224 258 Y C 1.215 177.083 175.900 -0.052 0.000 1.113 258 Y CA 1.065 59.149 58.100 -0.027 0.000 1.887 258 Y CB -1.969 36.493 38.460 0.004 0.000 1.602 258 Y HN 0.995 nan 8.280 nan 0.000 0.654 259 G N -0.131 108.676 108.800 0.013 0.000 2.198 259 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 259 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 259 G C -0.228 174.647 174.900 -0.042 0.000 1.025 259 G CA 0.310 45.399 45.100 -0.017 0.000 0.769 259 G HN 0.508 nan 8.290 nan 0.000 0.507 260 L N -0.226 120.966 121.223 -0.053 0.000 2.365 260 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 260 L C 0.114 176.898 176.870 -0.144 0.000 1.000 260 L CA -0.875 53.890 54.840 -0.125 0.000 0.819 260 L CB 2.176 44.115 42.059 -0.201 0.000 1.284 260 L HN 0.267 nan 8.230 nan 0.000 0.418 261 N N 0.885 119.494 118.700 -0.152 0.000 2.229 261 N HA 0.176 4.915 4.740 -0.000 0.000 0.298 261 N C -1.066 174.347 175.510 -0.160 0.000 1.114 261 N CA -0.504 52.444 53.050 -0.170 0.000 0.776 261 N CB 1.669 40.096 38.487 -0.099 0.000 1.501 261 N HN 0.697 nan 8.380 nan 0.000 0.474 262 D N 1.714 121.961 120.400 -0.255 0.000 2.737 262 D HA -0.170 4.470 4.640 -0.000 0.000 0.238 262 D C -1.131 175.276 176.300 0.178 0.000 1.157 262 D CA 1.437 55.423 54.000 -0.023 0.000 0.694 262 D CB -1.238 39.677 40.800 0.191 0.000 1.021 262 D HN 0.514 nan 8.370 nan 0.000 0.420 263 I N -3.177 117.377 120.570 -0.027 0.000 2.984 263 I HA 0.548 4.718 4.170 -0.000 0.000 0.303 263 I C -1.366 174.826 176.117 0.125 0.000 1.381 263 I CA -1.281 60.154 61.300 0.225 0.000 0.988 263 I CB 1.395 39.418 38.000 0.038 0.000 1.307 263 I HN -0.150 nan 8.210 nan 0.000 0.460 264 Y N 3.230 123.770 120.300 0.402 0.000 2.326 264 Y HA 0.698 5.248 4.550 0.000 0.000 0.337 264 Y C -0.848 175.258 175.900 0.344 0.000 1.023 264 Y CA -0.012 58.285 58.100 0.328 0.000 1.143 264 Y CB 1.504 40.148 38.460 0.306 0.000 1.183 264 Y HN 0.490 nan 8.280 nan 0.000 0.485 265 F N 1.195 121.229 119.950 0.141 0.000 2.601 265 F HA 0.595 5.122 4.527 -0.000 0.000 0.309 265 F C 0.118 175.943 175.800 0.041 0.000 1.089 265 F CA -1.506 56.535 58.000 0.067 0.000 0.940 265 F CB 1.773 40.767 39.000 -0.010 0.000 1.273 265 F HN 0.485 nan 8.300 nan 0.000 0.450 266 G N 3.891 112.441 108.800 -0.417 0.000 2.367 266 G HA2 0.501 4.461 3.960 -0.000 0.000 0.282 266 G HA3 0.501 4.461 3.960 -0.000 0.000 0.282 266 G C -0.994 173.699 174.900 -0.344 0.000 1.140 266 G CA 0.246 45.149 45.100 -0.328 0.000 1.088 266 G HN 0.975 nan 8.290 nan 0.000 0.431 267 V N 0.470 120.298 119.914 -0.143 0.000 3.130 267 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 267 V C -2.643 173.425 176.094 -0.043 0.000 1.158 267 V CA -2.931 59.303 62.300 -0.109 0.000 1.029 267 V CB 2.614 34.457 31.823 0.033 0.000 1.057 267 V HN 0.473 nan 8.190 nan 0.000 0.436 268 P HA 0.464 nan 4.420 nan 0.000 0.280 268 P C -0.641 176.679 177.300 0.033 0.000 1.244 268 P CA 0.006 63.103 63.100 -0.004 0.000 0.784 268 P CB 1.592 33.283 31.700 -0.014 0.000 0.913 269 V N 1.310 121.239 119.914 0.025 0.000 3.181 269 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 269 V C -0.702 175.407 176.094 0.025 0.000 1.214 269 V CA -1.243 61.077 62.300 0.033 0.000 1.053 269 V CB 2.125 33.973 31.823 0.042 0.000 1.069 269 V HN 0.285 nan 8.190 nan 0.000 0.441 270 I N 2.803 123.389 120.570 0.026 0.000 2.306 270 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 270 I C -0.742 175.388 176.117 0.022 0.000 1.036 270 I CA -0.455 60.858 61.300 0.021 0.000 1.221 270 I CB 1.374 39.386 38.000 0.020 0.000 1.385 270 I HN 0.517 nan 8.210 nan 0.000 0.472 271 L N 7.496 128.730 121.223 0.018 0.000 2.265 271 L HA 0.736 5.076 4.340 -0.000 0.000 0.288 271 L C 0.234 177.113 176.870 0.015 0.000 1.058 271 L CA 0.532 55.383 54.840 0.019 0.000 0.809 271 L CB 0.784 42.851 42.059 0.014 0.000 1.179 271 L HN 0.601 nan 8.230 nan 0.000 0.429 272 G N 2.613 111.425 108.800 0.019 0.000 3.085 272 G HA2 0.519 4.479 3.960 -0.000 0.000 0.264 272 G HA3 0.519 4.479 3.960 -0.000 0.000 0.264 272 G C 0.247 175.158 174.900 0.018 0.000 1.206 272 G CA -0.038 45.071 45.100 0.016 0.000 0.809 272 G HN 0.726 nan 8.290 nan 0.000 0.592 273 A N -0.853 121.976 122.820 0.015 0.000 2.070 273 A HA 0.234 4.554 4.320 -0.000 0.000 0.220 273 A C 2.133 179.729 177.584 0.019 0.000 1.159 273 A CA 2.245 54.291 52.037 0.016 0.000 0.656 273 A CB -0.608 18.399 19.000 0.012 0.000 0.800 273 A HN 1.363 nan 8.150 nan 0.000 0.453 274 G N -1.759 107.053 108.800 0.020 0.000 3.233 274 G HA2 0.455 4.415 3.960 -0.000 0.000 0.227 274 G HA3 0.455 4.415 3.960 -0.000 0.000 0.227 274 G C 0.977 175.898 174.900 0.036 0.000 1.175 274 G CA 0.555 45.669 45.100 0.023 0.000 0.781 274 G HN 1.457 nan 8.290 nan 0.000 0.542 275 G N -0.339 108.485 108.800 0.039 0.000 2.512 275 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.254 275 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.254 275 G C 0.129 175.059 174.900 0.050 0.000 1.199 275 G CA -0.196 44.935 45.100 0.051 0.000 0.941 275 G HN 0.771 nan 8.290 nan 0.000 0.569 276 V N 2.126 122.079 119.914 0.065 0.000 2.416 276 V HA 0.161 4.281 4.120 -0.000 0.000 0.267 276 V C 1.425 177.549 176.094 0.049 0.000 1.007 276 V CA 1.760 64.097 62.300 0.062 0.000 1.102 276 V CB 0.563 32.437 31.823 0.085 0.000 1.035 276 V HN 0.670 nan 8.190 nan 0.000 0.473 277 E N 3.784 124.006 120.200 0.037 0.000 2.474 277 E HA 0.162 4.512 4.350 -0.000 0.000 0.194 277 E C 0.521 177.136 176.600 0.026 0.000 1.041 277 E CA 0.040 56.458 56.400 0.029 0.000 0.874 277 E CB 0.595 30.308 29.700 0.022 0.000 0.914 277 E HN 0.639 nan 8.360 nan 0.000 0.498 278 K N 0.923 121.341 120.400 0.030 0.000 2.622 278 K HA 0.261 4.581 4.320 -0.000 0.000 0.263 278 K C -1.948 174.671 176.600 0.032 0.000 0.947 278 K CA -0.331 55.971 56.287 0.025 0.000 0.885 278 K CB 1.207 33.718 32.500 0.019 0.000 1.362 278 K HN -0.101 nan 8.250 nan 0.000 0.413 279 I N 5.580 126.168 120.570 0.030 0.000 2.339 279 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 279 I C -0.205 175.933 176.117 0.036 0.000 0.994 279 I CA -0.962 60.367 61.300 0.048 0.000 1.191 279 I CB 1.206 39.239 38.000 0.056 0.000 1.343 279 I HN 0.397 nan 8.210 nan 0.000 0.458 280 L N 6.757 128.013 121.223 0.056 0.000 2.331 280 L HA 0.309 4.649 4.340 -0.000 0.000 0.278 280 L C 0.127 177.023 176.870 0.043 0.000 1.106 280 L CA -0.351 54.512 54.840 0.038 0.000 0.824 280 L CB 0.386 42.471 42.059 0.044 0.000 1.142 280 L HN 0.573 nan 8.230 nan 0.000 0.443 281 E N 5.162 125.310 120.200 -0.087 0.000 2.063 281 E HA 0.372 4.722 4.350 -0.000 0.000 0.265 281 E C -0.885 175.630 176.600 -0.141 0.000 0.919 281 E CA -0.389 55.813 56.400 -0.331 0.000 0.756 281 E CB 1.256 30.700 29.700 -0.425 0.000 1.120 281 E HN 0.458 nan 8.360 nan 0.000 0.414 282 L N 4.308 125.553 121.223 0.036 0.000 2.395 282 L HA 0.251 4.591 4.340 -0.000 0.000 0.269 282 L C -1.558 175.364 176.870 0.087 0.000 1.133 282 L CA -1.879 52.988 54.840 0.045 0.000 0.812 282 L CB 0.220 42.188 42.059 -0.151 0.000 1.125 282 L HN 0.332 nan 8.230 nan 0.000 0.452 283 P HA 0.162 nan 4.420 nan 0.000 0.230 283 P C -0.388 177.042 177.300 0.217 0.000 1.791 283 P CA -0.116 63.075 63.100 0.150 0.000 1.020 283 P CB -0.109 31.680 31.700 0.148 0.000 1.977 284 L N 2.186 123.522 121.223 0.188 0.000 2.467 284 L HA 0.068 4.408 4.340 -0.000 0.000 0.270 284 L C 1.395 178.360 176.870 0.158 0.000 1.205 284 L CA -0.210 54.748 54.840 0.195 0.000 0.828 284 L CB -0.081 42.065 42.059 0.145 0.000 1.101 284 L HN 0.266 nan 8.230 nan 0.000 0.479 285 N N 0.163 118.954 118.700 0.151 0.000 2.448 285 N HA 0.111 4.851 4.740 -0.000 0.000 0.274 285 N C 0.385 175.944 175.510 0.081 0.000 1.239 285 N CA -0.683 52.428 53.050 0.103 0.000 0.982 285 N CB 0.431 38.972 38.487 0.091 0.000 1.199 285 N HN 0.501 nan 8.380 nan 0.000 0.576 286 E N -0.593 119.643 120.200 0.060 0.000 2.097 286 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 286 E C 1.008 177.635 176.600 0.046 0.000 1.000 286 E CA 1.616 58.045 56.400 0.048 0.000 0.804 286 E CB -0.096 29.626 29.700 0.036 0.000 0.740 286 E HN 0.605 nan 8.360 nan 0.000 0.454 287 E N 0.825 121.053 120.200 0.047 0.000 2.110 287 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 287 E C 1.803 178.431 176.600 0.046 0.000 0.988 287 E CA 1.096 57.521 56.400 0.042 0.000 0.804 287 E CB -0.075 29.649 29.700 0.041 0.000 0.745 287 E HN 0.329 nan 8.360 nan 0.000 0.458 288 E N -0.389 119.849 120.200 0.063 0.000 2.072 288 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 288 E C 1.824 178.454 176.600 0.050 0.000 0.982 288 E CA 0.746 57.184 56.400 0.063 0.000 0.803 288 E CB -0.040 29.722 29.700 0.103 0.000 0.755 288 E HN 0.151 nan 8.360 nan 0.000 0.453 289 M N 0.457 120.094 119.600 0.062 0.000 2.229 289 M HA -0.052 4.428 4.480 -0.000 0.000 0.264 289 M C 2.339 178.666 176.300 0.046 0.000 1.063 289 M CA 1.038 56.376 55.300 0.062 0.000 1.114 289 M CB -0.909 31.733 32.600 0.070 0.000 1.387 289 M HN 0.118 nan 8.290 nan 0.000 0.420 290 A N 0.112 122.955 122.820 0.038 0.000 1.902 290 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 290 A C 2.284 179.885 177.584 0.028 0.000 1.181 290 A CA 1.256 53.310 52.037 0.029 0.000 0.623 290 A CB -0.816 18.199 19.000 0.024 0.000 0.818 290 A HN 0.467 nan 8.150 nan 0.000 0.443 291 L N -1.287 119.953 121.223 0.027 0.000 2.056 291 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 291 L C 2.540 179.434 176.870 0.039 0.000 1.078 291 L CA 0.975 55.829 54.840 0.022 0.000 0.749 291 L CB -0.538 41.526 42.059 0.008 0.000 0.901 291 L HN 0.406 nan 8.230 nan 0.000 0.433 292 L N 0.285 121.536 121.223 0.046 0.000 1.989 292 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 292 L C 2.369 179.320 176.870 0.135 0.000 1.071 292 L CA 1.828 56.728 54.840 0.100 0.000 0.749 292 L CB -0.816 41.280 42.059 0.062 0.000 0.890 292 L HN 0.267 nan 8.230 nan 0.000 0.431 293 N N -0.129 118.606 118.700 0.058 0.000 2.149 293 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 293 N C 1.780 177.301 175.510 0.019 0.000 1.019 293 N CA 1.548 54.605 53.050 0.011 0.000 0.857 293 N CB -0.411 38.077 38.487 0.002 0.000 0.997 293 N HN 0.518 nan 8.380 nan 0.000 0.426 294 A N 0.156 122.998 122.820 0.037 0.000 1.972 294 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 294 A C 2.506 180.126 177.584 0.061 0.000 1.169 294 A CA 1.794 53.851 52.037 0.033 0.000 0.635 294 A CB -0.637 18.378 19.000 0.027 0.000 0.810 294 A HN 0.315 nan 8.150 nan 0.000 0.446 295 S N -0.588 115.184 115.700 0.119 0.000 2.371 295 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 295 S C 2.186 176.956 174.600 0.283 0.000 1.029 295 S CA 1.247 59.567 58.200 0.201 0.000 0.978 295 S CB -0.430 62.910 63.200 0.234 0.000 0.833 295 S HN 0.791 nan 8.310 nan 0.000 0.466 296 A N 1.269 124.190 122.820 0.168 0.000 2.024 296 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 296 A C 2.048 179.569 177.584 -0.105 0.000 1.164 296 A CA 1.894 53.772 52.037 -0.264 0.000 0.643 296 A CB -0.566 18.061 19.000 -0.621 0.000 0.806 296 A HN 0.642 nan 8.150 nan 0.000 0.451 297 K N -0.321 120.060 120.400 -0.032 0.000 2.062 297 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 297 K C 2.117 178.721 176.600 0.007 0.000 1.051 297 K CA 1.087 57.361 56.287 -0.022 0.000 0.941 297 K CB -0.328 32.166 32.500 -0.011 0.000 0.719 297 K HN 0.320 nan 8.250 nan 0.000 0.440 298 A N 0.672 123.516 122.820 0.039 0.000 1.933 298 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 298 A C 2.185 179.805 177.584 0.059 0.000 1.175 298 A CA 1.473 53.537 52.037 0.045 0.000 0.628 298 A CB -0.510 18.523 19.000 0.055 0.000 0.814 298 A HN 0.176 nan 8.150 nan 0.000 0.444 299 V N -0.146 119.827 119.914 0.098 0.000 2.270 299 V HA -0.232 3.888 4.120 -0.000 0.000 0.245 299 V C 2.575 178.696 176.094 0.044 0.000 1.043 299 V CA 2.080 64.450 62.300 0.116 0.000 1.014 299 V CB -0.791 31.172 31.823 0.234 0.000 0.645 299 V HN 0.517 nan 8.190 nan 0.000 0.447 300 R N 0.096 120.594 120.500 -0.004 0.000 2.117 300 R HA -0.205 4.135 4.340 -0.000 0.000 0.243 300 R C 2.372 178.655 176.300 -0.029 0.000 1.143 300 R CA 1.556 57.634 56.100 -0.036 0.000 0.968 300 R CB -0.608 29.657 30.300 -0.058 0.000 0.863 300 R HN 0.559 nan 8.270 nan 0.000 0.444 301 A N 0.580 123.393 122.820 -0.012 0.000 1.933 301 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 301 A C 2.268 179.847 177.584 -0.008 0.000 1.175 301 A CA 2.048 54.079 52.037 -0.010 0.000 0.628 301 A CB -0.805 18.195 19.000 -0.001 0.000 0.814 301 A HN 0.536 nan 8.150 nan 0.000 0.444 302 T N -1.888 112.668 114.554 0.004 0.000 2.904 302 T HA 0.012 4.362 4.350 -0.000 0.000 0.267 302 T C 1.825 176.514 174.700 -0.018 0.000 1.059 302 T CA 1.227 63.330 62.100 0.006 0.000 1.137 302 T CB -0.495 68.392 68.868 0.032 0.000 0.879 302 T HN 0.293 nan 8.240 nan 0.000 0.467 303 L N 0.893 122.091 121.223 -0.041 0.000 2.093 303 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 303 L C 2.653 179.462 176.870 -0.101 0.000 1.085 303 L CA 1.477 56.250 54.840 -0.112 0.000 0.755 303 L CB -0.546 41.407 42.059 -0.177 0.000 0.904 303 L HN 0.240 nan 8.230 nan 0.000 0.435 304 D N -0.724 119.636 120.400 -0.066 0.000 2.219 304 D HA -0.121 4.519 4.640 -0.000 0.000 0.205 304 D C 2.108 178.385 176.300 -0.037 0.000 0.970 304 D CA 1.300 55.270 54.000 -0.051 0.000 0.851 304 D CB 0.092 40.870 40.800 -0.037 0.000 0.943 304 D HN 0.264 nan 8.370 nan 0.000 0.488 305 T N 1.518 116.055 114.554 -0.029 0.000 2.812 305 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 305 T C 2.010 176.698 174.700 -0.020 0.000 1.042 305 T CA 0.127 62.216 62.100 -0.018 0.000 1.140 305 T CB -0.102 68.761 68.868 -0.009 0.000 0.870 305 T HN 0.125 nan 8.240 nan 0.000 0.445 306 L N 1.804 123.010 121.223 -0.029 0.000 1.955 306 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 306 L C 2.663 179.516 176.870 -0.028 0.000 1.072 306 L CA 2.082 56.905 54.840 -0.028 0.000 0.755 306 L CB -0.503 41.529 42.059 -0.046 0.000 0.888 306 L HN 0.381 nan 8.230 nan 0.000 0.432 307 K N -1.136 119.236 120.400 -0.047 0.000 2.362 307 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 307 K C 1.725 178.314 176.600 -0.018 0.000 1.045 307 K CA 1.667 57.934 56.287 -0.033 0.000 0.936 307 K CB -0.385 32.087 32.500 -0.047 0.000 0.747 307 K HN 0.211 nan 8.250 nan 0.000 0.467 308 S N 0.228 115.917 115.700 -0.018 0.000 2.593 308 S HA 0.164 4.634 4.470 -0.000 0.000 0.217 308 S C 0.645 175.241 174.600 -0.007 0.000 0.966 308 S CA -0.653 57.541 58.200 -0.011 0.000 0.914 308 S CB -0.184 63.009 63.200 -0.012 0.000 0.776 308 S HN 0.251 nan 8.310 nan 0.000 0.523 309 L N 0.000 121.220 121.223 -0.006 0.000 2.949 309 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 309 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 309 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 309 L HN 0.000 nan 8.230 nan 0.000 0.502