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 2xq9_1_D DATA FIRST_RESID 7 DATA SEQUENCE PPPIADEPLT VNTGIYLIEC YSLDDKAETF KVNAFLSLSW KDRRLAFDPV DATA SEQUENCE RSGVRVKTYE PEAIWIPEIR FVNVENARDA DVVDISVSPD GTVQYLERFS DATA SEQUENCE ARVLSPLDFR RYPFDSQTLH IYLIVRSVDT RNIVLAVDLE KVGKNDDVFL DATA SEQUENCE TGWDIESFTA VVKPANFALE DRLESKLDYQ LRISRQYFSY IPNIILPMLF DATA SEQUENCE ILFISWTAFW STSYDANVTL VVSTLIAHIA FNILVETNLP KTPYMTYTGA DATA SEQUENCE IIFMIYLFYF VAVIEVTVQH YLKVESQPAR AASITRASRI AFPVVFLLAN DATA SEQUENCE IILAFLFFGF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.208 177.300 -0.153 0.000 1.155 7 P CA 0.000 63.147 63.100 0.079 0.000 0.800 7 P CB 0.000 31.756 31.700 0.093 0.000 0.726 8 P HA 0.219 nan 4.420 nan 0.000 0.274 8 P C -2.396 174.357 177.300 -0.911 0.000 1.231 8 P CA -1.535 60.648 63.100 -1.528 0.000 0.790 8 P CB -0.257 30.884 31.700 -0.931 0.000 0.951 9 P HA 0.219 nan 4.420 nan 0.000 0.276 9 P C 0.062 177.167 177.300 -0.325 0.000 1.264 9 P CA -0.135 62.699 63.100 -0.444 0.000 0.769 9 P CB 0.047 31.576 31.700 -0.284 0.000 0.840 10 I N 2.791 123.234 120.570 -0.211 0.000 2.800 10 I HA 0.034 4.211 4.170 0.012 0.000 0.309 10 I C 1.503 177.556 176.117 -0.107 0.000 1.182 10 I CA -0.101 61.109 61.300 -0.150 0.000 1.794 10 I CB -0.759 37.178 38.000 -0.105 0.000 1.548 10 I HN 0.333 nan 8.210 nan 0.000 0.850 11 A N 4.558 127.311 122.820 -0.111 0.000 2.261 11 A HA 0.132 4.459 4.320 0.012 0.000 0.275 11 A C 1.022 178.577 177.584 -0.050 0.000 1.246 11 A CA 0.092 52.090 52.037 -0.066 0.000 0.810 11 A CB 0.227 19.191 19.000 -0.059 0.000 1.168 11 A HN 0.638 nan 8.150 nan 0.000 0.506 12 D N -1.645 118.736 120.400 -0.032 0.000 2.479 12 D HA 0.219 4.866 4.640 0.012 0.000 0.216 12 D C 0.152 176.439 176.300 -0.023 0.000 1.110 12 D CA 0.397 54.381 54.000 -0.026 0.000 0.841 12 D CB 0.627 41.417 40.800 -0.018 0.000 1.040 12 D HN 0.454 nan 8.370 nan 0.000 0.505 13 E N -0.445 119.743 120.200 -0.021 0.000 2.368 13 E HA 0.365 4.722 4.350 0.012 0.000 0.257 13 E C -2.615 173.974 176.600 -0.018 0.000 1.022 13 E CA -1.734 54.656 56.400 -0.017 0.000 0.886 13 E CB 0.241 29.935 29.700 -0.010 0.000 1.740 13 E HN -0.289 nan 8.360 nan 0.000 0.456 14 P HA -0.008 nan 4.420 nan 0.000 0.258 14 P C -0.338 176.964 177.300 0.003 0.000 1.172 14 P CA 0.096 63.192 63.100 -0.006 0.000 0.762 14 P CB 0.003 31.703 31.700 -0.000 0.000 0.764 15 L N 4.889 126.112 121.223 -0.001 0.000 2.385 15 L HA 0.181 4.528 4.340 0.012 0.000 0.281 15 L C 0.179 177.082 176.870 0.054 0.000 1.106 15 L CA 0.665 55.519 54.840 0.023 0.000 0.856 15 L CB -0.169 41.885 42.059 -0.008 0.000 1.186 15 L HN 0.202 nan 8.230 nan 0.000 0.453 16 T N 4.796 119.395 114.554 0.075 0.000 2.851 16 T HA 0.407 4.764 4.350 0.012 0.000 0.298 16 T C -0.403 174.384 174.700 0.144 0.000 0.977 16 T CA -0.191 61.962 62.100 0.087 0.000 1.126 16 T CB 0.415 69.327 68.868 0.074 0.000 0.916 16 T HN 0.421 nan 8.240 nan 0.000 0.529 17 V N 6.405 126.397 119.914 0.129 0.000 2.448 17 V HA 0.386 4.513 4.120 0.012 0.000 0.295 17 V C 0.032 176.217 176.094 0.152 0.000 1.025 17 V CA -1.060 61.346 62.300 0.177 0.000 0.859 17 V CB 1.748 33.627 31.823 0.093 0.000 0.988 17 V HN 0.783 nan 8.190 nan 0.000 0.431 18 N N 3.482 122.296 118.700 0.190 0.000 2.485 18 N HA 0.301 5.049 4.740 0.012 0.000 0.243 18 N C 0.211 175.819 175.510 0.163 0.000 0.987 18 N CA -0.178 52.963 53.050 0.152 0.000 0.940 18 N CB 1.918 40.484 38.487 0.132 0.000 1.122 18 N HN 0.831 nan 8.380 nan 0.000 0.509 19 T N -0.997 113.651 114.554 0.157 0.000 2.824 19 T HA 0.773 5.131 4.350 0.012 0.000 0.277 19 T C 0.606 175.443 174.700 0.228 0.000 0.975 19 T CA -0.827 61.379 62.100 0.177 0.000 0.966 19 T CB 1.817 70.794 68.868 0.181 0.000 1.054 19 T HN 0.430 nan 8.240 nan 0.000 0.533 20 G N 0.380 109.311 108.800 0.217 0.000 2.174 20 G HA2 0.451 4.418 3.960 0.012 0.000 0.312 20 G HA3 0.451 4.418 3.960 0.012 0.000 0.312 20 G C -1.274 173.742 174.900 0.192 0.000 1.663 20 G CA -0.986 44.270 45.100 0.260 0.000 0.920 20 G HN 0.862 nan 8.290 nan 0.000 0.664 21 I N 1.697 122.351 120.570 0.141 0.000 2.377 21 I HA 0.399 4.576 4.170 0.012 0.000 0.293 21 I C -0.899 175.526 176.117 0.512 0.000 0.987 21 I CA -1.054 60.411 61.300 0.275 0.000 1.185 21 I CB 2.131 40.199 38.000 0.112 0.000 1.341 21 I HN 0.568 nan 8.210 nan 0.000 0.455 22 Y N 7.089 127.612 120.300 0.372 0.000 2.686 22 Y HA 0.453 5.011 4.550 0.012 0.000 0.331 22 Y C -0.371 175.584 175.900 0.093 0.000 0.996 22 Y CA -0.724 57.545 58.100 0.281 0.000 1.293 22 Y CB 0.688 39.347 38.460 0.331 0.000 1.092 22 Y HN 0.392 nan 8.280 nan 0.000 0.524 23 L N 7.045 128.128 121.223 -0.234 0.000 2.601 23 L HA -0.081 4.266 4.340 0.012 0.000 0.277 23 L C 0.720 177.406 176.870 -0.306 0.000 1.219 23 L CA 0.890 55.537 54.840 -0.323 0.000 0.915 23 L CB 0.371 42.140 42.059 -0.484 0.000 1.160 23 L HN 0.782 nan 8.230 nan 0.000 0.494 24 I N 0.578 121.034 120.570 -0.189 0.000 3.136 24 I HA 0.134 4.311 4.170 0.012 0.000 0.262 24 I C 0.637 176.694 176.117 -0.101 0.000 1.132 24 I CA 0.400 61.622 61.300 -0.131 0.000 1.450 24 I CB 0.367 38.245 38.000 -0.204 0.000 1.315 24 I HN 0.523 nan 8.210 nan 0.000 0.460 25 E N -0.113 120.037 120.200 -0.085 0.000 2.288 25 E HA 0.487 4.845 4.350 0.012 0.000 0.268 25 E C -1.750 174.935 176.600 0.142 0.000 0.885 25 E CA -0.571 55.830 56.400 0.001 0.000 0.767 25 E CB 2.499 32.151 29.700 -0.080 0.000 1.220 25 E HN 0.039 nan 8.360 nan 0.000 0.427 26 C N 4.717 124.173 119.300 0.261 0.000 2.642 26 C HA 0.834 5.302 4.460 0.012 0.000 0.344 26 C C -1.686 173.527 174.990 0.372 0.000 1.110 26 C CA -0.416 58.762 59.018 0.268 0.000 1.298 26 C CB -0.692 27.084 27.740 0.060 0.000 1.827 26 C HN 0.725 nan 8.230 nan 0.000 0.467 27 Y N 0.650 120.964 120.300 0.022 0.000 2.871 27 Y HA 0.594 5.151 4.550 0.012 0.000 0.331 27 Y C 0.433 176.342 175.900 0.016 0.000 1.378 27 Y CA -0.502 57.586 58.100 -0.019 0.000 1.079 27 Y CB 0.315 38.755 38.460 -0.034 0.000 1.441 27 Y HN 0.408 nan 8.280 nan 0.000 0.446 28 S N 0.693 116.446 115.700 0.089 0.000 3.410 28 S HA -0.241 4.236 4.470 0.012 0.000 0.369 28 S C -0.351 174.254 174.600 0.008 0.000 0.961 28 S CA 0.858 59.075 58.200 0.028 0.000 1.248 28 S CB -1.414 61.794 63.200 0.013 0.000 0.914 28 S HN 0.703 nan 8.310 nan 0.000 0.497 29 L N 1.783 123.022 121.223 0.026 0.000 2.462 29 L HA 0.203 4.551 4.340 0.012 0.000 0.272 29 L C 0.298 177.237 176.870 0.115 0.000 1.166 29 L CA 0.447 55.303 54.840 0.026 0.000 0.880 29 L CB 0.492 42.436 42.059 -0.193 0.000 1.142 29 L HN 0.206 nan 8.230 nan 0.000 0.473 30 D N 3.587 124.060 120.400 0.121 0.000 2.446 30 D HA 0.105 4.752 4.640 0.012 0.000 0.251 30 D C 0.089 176.506 176.300 0.195 0.000 1.137 30 D CA -0.363 53.721 54.000 0.139 0.000 0.890 30 D CB 1.210 42.062 40.800 0.086 0.000 1.071 30 D HN 0.683 nan 8.370 nan 0.000 0.528 31 D N 1.784 122.349 120.400 0.276 0.000 2.149 31 D HA -0.155 4.493 4.640 0.012 0.000 0.198 31 D C 1.886 178.346 176.300 0.267 0.000 0.990 31 D CA 0.891 55.139 54.000 0.415 0.000 0.839 31 D CB 0.519 41.596 40.800 0.461 0.000 0.948 31 D HN 0.214 nan 8.370 nan 0.000 0.460 32 K N 0.336 120.803 120.400 0.110 0.000 2.025 32 K HA 0.024 4.351 4.320 0.012 0.000 0.207 32 K C 1.948 178.590 176.600 0.070 0.000 1.049 32 K CA 1.125 57.429 56.287 0.028 0.000 0.933 32 K CB -0.260 32.238 32.500 -0.003 0.000 0.714 32 K HN 0.143 nan 8.250 nan 0.000 0.438 33 A N 0.694 123.565 122.820 0.086 0.000 2.178 33 A HA -0.012 4.315 4.320 0.012 0.000 0.211 33 A C -0.143 177.503 177.584 0.102 0.000 1.157 33 A CA 0.233 52.313 52.037 0.073 0.000 0.780 33 A CB -0.031 18.997 19.000 0.047 0.000 0.828 33 A HN 0.419 nan 8.150 nan 0.000 0.476 34 E N 0.568 120.861 120.200 0.155 0.000 2.246 34 E HA -0.167 4.190 4.350 0.012 0.000 0.211 34 E C -0.005 176.672 176.600 0.128 0.000 1.278 34 E CA 0.755 57.253 56.400 0.163 0.000 0.694 34 E CB -2.474 27.324 29.700 0.163 0.000 1.166 34 E HN 0.817 nan 8.360 nan 0.000 0.370 35 T N -1.803 112.826 114.554 0.125 0.000 2.841 35 T HA 0.825 5.183 4.350 0.012 0.000 0.296 35 T C -0.708 174.099 174.700 0.179 0.000 1.166 35 T CA -0.853 61.309 62.100 0.103 0.000 1.007 35 T CB 2.243 71.111 68.868 0.001 0.000 1.253 35 T HN 0.425 nan 8.240 nan 0.000 0.511 36 F N -1.435 118.441 119.950 -0.123 0.000 2.654 36 F HA 0.898 5.432 4.527 0.012 0.000 0.308 36 F C -1.420 174.209 175.800 -0.285 0.000 1.108 36 F CA -1.378 56.498 58.000 -0.207 0.000 0.957 36 F CB 1.071 39.934 39.000 -0.227 0.000 1.309 36 F HN 0.579 nan 8.300 nan 0.000 0.446 37 K N 1.534 121.647 120.400 -0.478 0.000 2.143 37 K HA 0.773 5.100 4.320 0.012 0.000 0.272 37 K C -1.270 174.879 176.600 -0.752 0.000 1.001 37 K CA -0.782 55.003 56.287 -0.837 0.000 0.915 37 K CB 1.791 33.412 32.500 -1.466 0.000 1.047 37 K HN 0.741 nan 8.250 nan 0.000 0.458 38 V N 2.399 122.003 119.914 -0.517 0.000 2.971 38 V HA 0.572 4.699 4.120 0.012 0.000 0.309 38 V C -1.870 174.083 176.094 -0.235 0.000 1.130 38 V CA -0.680 61.486 62.300 -0.224 0.000 0.964 38 V CB 2.391 34.155 31.823 -0.099 0.000 1.029 38 V HN 0.852 nan 8.190 nan 0.000 0.427 39 N N 3.945 122.533 118.700 -0.187 0.000 2.549 39 N HA 0.831 5.578 4.740 0.012 0.000 0.281 39 N C -0.847 174.402 175.510 -0.435 0.000 1.084 39 N CA 0.464 53.302 53.050 -0.353 0.000 0.862 39 N CB 1.755 40.172 38.487 -0.117 0.000 1.333 39 N HN 1.109 nan 8.380 nan 0.000 0.523 40 A N 1.825 124.184 122.820 -0.767 0.000 2.524 40 A HA 0.743 5.071 4.320 0.012 0.000 0.286 40 A C -1.432 176.150 177.584 -0.005 0.000 1.203 40 A CA -0.513 51.326 52.037 -0.330 0.000 0.736 40 A CB 0.662 19.637 19.000 -0.042 0.000 1.322 40 A HN 0.359 nan 8.150 nan 0.000 0.424 41 F N 0.043 120.172 119.950 0.298 0.000 2.396 41 F HA 0.563 5.097 4.527 0.012 0.000 0.343 41 F C 0.051 176.136 175.800 0.476 0.000 1.104 41 F CA -0.890 57.314 58.000 0.339 0.000 1.161 41 F CB 1.517 40.664 39.000 0.245 0.000 1.146 41 F HN 0.339 nan 8.300 nan 0.000 0.522 42 L N 3.617 125.217 121.223 0.628 0.000 2.322 42 L HA 0.580 4.927 4.340 0.012 0.000 0.281 42 L C -0.335 176.706 176.870 0.284 0.000 1.014 42 L CA -0.268 54.794 54.840 0.368 0.000 0.815 42 L CB 1.353 43.562 42.059 0.251 0.000 1.247 42 L HN 0.559 nan 8.230 nan 0.000 0.421 43 S N 5.867 121.711 115.700 0.240 0.000 2.500 43 S HA 0.890 5.367 4.470 0.012 0.000 0.301 43 S C -1.038 173.716 174.600 0.256 0.000 1.092 43 S CA -0.714 57.614 58.200 0.212 0.000 1.030 43 S CB 1.141 64.425 63.200 0.141 0.000 1.031 43 S HN 0.588 nan 8.310 nan 0.000 0.483 44 L N 2.189 123.616 121.223 0.339 0.000 2.422 44 L HA 0.726 5.073 4.340 0.012 0.000 0.264 44 L C -0.594 176.477 176.870 0.334 0.000 0.984 44 L CA -0.618 54.420 54.840 0.329 0.000 0.819 44 L CB 2.630 44.878 42.059 0.315 0.000 1.330 44 L HN 0.746 nan 8.230 nan 0.000 0.410 45 S N 0.894 116.791 115.700 0.328 0.000 2.540 45 S HA 0.781 5.259 4.470 0.012 0.000 0.275 45 S C -1.827 173.004 174.600 0.386 0.000 1.123 45 S CA -0.688 57.638 58.200 0.211 0.000 0.907 45 S CB 1.864 65.118 63.200 0.090 0.000 1.081 45 S HN 0.633 nan 8.310 nan 0.000 0.476 46 W N 1.539 122.882 121.300 0.071 0.000 3.275 46 W HA 0.594 5.261 4.660 0.012 0.000 0.306 46 W C -1.583 174.967 176.519 0.050 0.000 1.259 46 W CA -0.975 56.414 57.345 0.073 0.000 1.194 46 W CB 0.622 30.160 29.460 0.130 0.000 1.375 46 W HN 0.617 nan 8.180 nan 0.000 0.564 47 K N 2.603 123.100 120.400 0.161 0.000 2.285 47 K HA 0.190 4.517 4.320 0.012 0.000 0.286 47 K C -0.884 175.801 176.600 0.142 0.000 1.072 47 K CA -0.205 56.106 56.287 0.040 0.000 0.913 47 K CB 1.099 33.616 32.500 0.029 0.000 1.067 47 K HN 0.503 nan 8.250 nan 0.000 0.479 48 D N 5.112 125.541 120.400 0.048 0.000 2.514 48 D HA 0.159 4.807 4.640 0.012 0.000 0.267 48 D C 0.640 176.928 176.300 -0.020 0.000 1.165 48 D CA -0.432 53.623 54.000 0.091 0.000 0.958 48 D CB 0.475 41.397 40.800 0.203 0.000 0.992 48 D HN 0.614 nan 8.370 nan 0.000 0.506 49 R N 1.077 121.564 120.500 -0.021 0.000 2.204 49 R HA -0.196 4.151 4.340 0.012 0.000 0.253 49 R C 1.748 178.023 176.300 -0.041 0.000 1.172 49 R CA 1.141 57.222 56.100 -0.032 0.000 0.994 49 R CB -0.027 30.260 30.300 -0.021 0.000 0.874 49 R HN 0.341 nan 8.270 nan 0.000 0.462 50 R N 0.320 120.794 120.500 -0.044 0.000 2.081 50 R HA -0.068 4.279 4.340 0.012 0.000 0.235 50 R C 1.939 178.201 176.300 -0.062 0.000 1.131 50 R CA 0.921 56.996 56.100 -0.042 0.000 0.960 50 R CB -0.303 29.972 30.300 -0.041 0.000 0.856 50 R HN 0.104 nan 8.270 nan 0.000 0.436 51 L N 1.147 122.303 121.223 -0.112 0.000 2.549 51 L HA 0.077 4.424 4.340 0.012 0.000 0.229 51 L C 0.979 177.682 176.870 -0.279 0.000 1.158 51 L CA 0.512 55.229 54.840 -0.205 0.000 0.842 51 L CB -1.545 40.342 42.059 -0.287 0.000 0.952 51 L HN 0.104 nan 8.230 nan 0.000 0.452 52 A N 1.295 124.020 122.820 -0.157 0.000 2.555 52 A HA 0.275 4.602 4.320 0.012 0.000 0.233 52 A C -0.212 177.426 177.584 0.089 0.000 1.060 52 A CA 0.287 52.275 52.037 -0.082 0.000 0.759 52 A CB -0.219 18.780 19.000 -0.001 0.000 0.995 52 A HN 0.282 nan 8.150 nan 0.000 0.506 53 F N 0.214 120.183 119.950 0.031 0.000 2.651 53 F HA 0.439 4.973 4.527 0.012 0.000 0.329 53 F C -0.910 174.902 175.800 0.020 0.000 1.186 53 F CA -2.857 55.162 58.000 0.033 0.000 1.046 53 F CB -0.791 38.240 39.000 0.052 0.000 1.296 53 F HN 0.706 nan 8.300 nan 0.000 0.497 54 D N 5.105 125.605 120.400 0.166 0.000 2.982 54 D HA 0.002 4.649 4.640 0.012 0.000 0.222 54 D C -2.069 174.152 176.300 -0.132 0.000 1.124 54 D CA -0.412 53.603 54.000 0.025 0.000 0.810 54 D CB 0.497 41.307 40.800 0.017 0.000 1.152 54 D HN 0.343 nan 8.370 nan 0.000 0.538 55 P HA -0.124 nan 4.420 nan 0.000 0.216 55 P C 1.545 178.735 177.300 -0.184 0.000 1.156 55 P CA 0.200 63.144 63.100 -0.259 0.000 0.855 55 P CB 0.154 31.776 31.700 -0.130 0.000 0.786 56 V N 1.992 121.843 119.914 -0.105 0.000 2.287 56 V HA -0.233 3.894 4.120 0.012 0.000 0.248 56 V C 2.726 178.774 176.094 -0.076 0.000 1.053 56 V CA 1.969 64.224 62.300 -0.075 0.000 1.027 56 V CB -1.225 30.572 31.823 -0.044 0.000 0.646 56 V HN 0.090 nan 8.190 nan 0.000 0.447 57 R N 0.002 120.460 120.500 -0.070 0.000 2.189 57 R HA 0.068 4.415 4.340 0.012 0.000 0.218 57 R C 1.217 177.469 176.300 -0.079 0.000 1.074 57 R CA 0.613 56.680 56.100 -0.056 0.000 0.991 57 R CB -0.372 29.911 30.300 -0.029 0.000 0.883 57 R HN 0.507 nan 8.270 nan 0.000 0.457 58 S N -0.893 114.725 115.700 -0.137 0.000 2.721 58 S HA 0.463 4.940 4.470 0.012 0.000 0.296 58 S C 1.335 175.819 174.600 -0.193 0.000 1.093 58 S CA -0.304 57.791 58.200 -0.175 0.000 0.959 58 S CB 1.158 64.190 63.200 -0.280 0.000 1.301 58 S HN 0.222 nan 8.310 nan 0.000 0.550 59 G N 0.264 108.938 108.800 -0.211 0.000 2.575 59 G HA2 0.148 4.116 3.960 0.012 0.000 0.215 59 G HA3 0.148 4.116 3.960 0.012 0.000 0.215 59 G C 0.532 175.334 174.900 -0.164 0.000 1.262 59 G CA 1.719 46.721 45.100 -0.162 0.000 0.807 59 G HN 0.990 nan 8.290 nan 0.000 0.567 60 V N -4.210 115.580 119.914 -0.208 0.000 3.087 60 V HA 0.548 4.675 4.120 0.012 0.000 0.312 60 V C 1.346 177.350 176.094 -0.149 0.000 1.482 60 V CA -0.089 62.126 62.300 -0.142 0.000 1.015 60 V CB 0.815 32.592 31.823 -0.076 0.000 1.055 60 V HN 0.273 nan 8.190 nan 0.000 0.478 61 R N 0.412 120.878 120.500 -0.056 0.000 2.122 61 R HA 0.030 4.377 4.340 0.012 0.000 0.236 61 R C 0.666 177.027 176.300 0.103 0.000 1.129 61 R CA 2.434 58.537 56.100 0.005 0.000 0.925 61 R CB -0.589 29.724 30.300 0.021 0.000 0.850 61 R HN 1.073 nan 8.270 nan 0.000 0.431 62 V N -1.386 118.608 119.914 0.134 0.000 2.962 62 V HA 0.587 4.714 4.120 0.012 0.000 0.313 62 V C -1.004 175.245 176.094 0.258 0.000 1.099 62 V CA -1.392 61.082 62.300 0.290 0.000 0.971 62 V CB 2.179 34.091 31.823 0.149 0.000 1.028 62 V HN -0.006 nan 8.190 nan 0.000 0.430 63 K N 2.186 122.822 120.400 0.394 0.000 2.207 63 K HA 0.767 5.095 4.320 0.012 0.000 0.255 63 K C -0.224 176.375 176.600 -0.001 0.000 0.941 63 K CA 0.296 56.686 56.287 0.172 0.000 0.825 63 K CB 1.863 34.565 32.500 0.336 0.000 1.119 63 K HN 1.247 nan 8.250 nan 0.000 0.430 64 T N 0.835 115.313 114.554 -0.126 0.000 2.824 64 T HA 0.526 4.883 4.350 0.012 0.000 0.280 64 T C -0.795 173.778 174.700 -0.212 0.000 0.995 64 T CA -0.450 61.605 62.100 -0.076 0.000 1.009 64 T CB 0.316 69.167 68.868 -0.027 0.000 0.955 64 T HN 0.387 nan 8.240 nan 0.000 0.452 65 Y N 0.399 120.718 120.300 0.031 0.000 2.549 65 Y HA 0.638 5.196 4.550 0.012 0.000 0.339 65 Y C 0.568 176.497 175.900 0.048 0.000 1.053 65 Y CA -1.303 56.823 58.100 0.043 0.000 1.105 65 Y CB 1.549 40.038 38.460 0.049 0.000 1.258 65 Y HN 0.639 nan 8.280 nan 0.000 0.478 66 E N 2.126 122.457 120.200 0.219 0.000 2.349 66 E HA 0.227 4.584 4.350 0.012 0.000 0.265 66 E C -1.858 174.846 176.600 0.174 0.000 1.064 66 E CA -1.960 54.533 56.400 0.154 0.000 0.886 66 E CB 0.692 30.459 29.700 0.112 0.000 1.036 66 E HN 0.250 nan 8.360 nan 0.000 0.413 67 P HA -0.184 nan 4.420 nan 0.000 0.218 67 P C 0.441 177.799 177.300 0.096 0.000 1.148 67 P CA 1.168 64.352 63.100 0.141 0.000 0.822 67 P CB 0.234 32.014 31.700 0.134 0.000 0.784 68 E N 0.081 120.333 120.200 0.088 0.000 2.077 68 E HA -0.162 4.195 4.350 0.012 0.000 0.193 68 E C 2.052 178.701 176.600 0.080 0.000 0.989 68 E CA 1.571 58.013 56.400 0.069 0.000 0.800 68 E CB -1.494 28.244 29.700 0.064 0.000 0.746 68 E HN 0.183 nan 8.360 nan 0.000 0.452 69 A N 2.081 124.968 122.820 0.111 0.000 1.865 69 A HA -0.091 4.237 4.320 0.012 0.000 0.217 69 A C 1.437 179.048 177.584 0.046 0.000 1.191 69 A CA 0.872 52.977 52.037 0.113 0.000 0.623 69 A CB -0.390 18.749 19.000 0.231 0.000 0.826 69 A HN 0.136 nan 8.150 nan 0.000 0.444 70 I N -2.113 118.475 120.570 0.029 0.000 2.581 70 I HA 0.139 4.316 4.170 0.012 0.000 0.288 70 I C 0.113 176.326 176.117 0.160 0.000 1.047 70 I CA -1.506 59.819 61.300 0.042 0.000 1.374 70 I CB 0.219 38.248 38.000 0.049 0.000 1.423 70 I HN 0.581 nan 8.210 nan 0.000 0.549 71 W N 7.275 128.595 121.300 0.033 0.000 2.253 71 W HA 0.474 5.141 4.660 0.012 0.000 0.322 71 W C -0.885 175.636 176.519 0.004 0.000 1.342 71 W CA -0.044 57.300 57.345 -0.000 0.000 1.218 71 W CB 0.405 29.848 29.460 -0.028 0.000 1.205 71 W HN 0.278 nan 8.180 nan 0.000 0.551 72 I N 9.014 129.011 120.570 -0.957 0.000 2.569 72 I HA 0.274 4.451 4.170 0.012 0.000 0.290 72 I C -1.885 173.255 176.117 -1.628 0.000 1.088 72 I CA -2.388 58.223 61.300 -1.149 0.000 1.047 72 I CB 2.132 39.846 38.000 -0.478 0.000 1.237 72 I HN 0.277 nan 8.210 nan 0.000 0.421 73 P HA 0.195 nan 4.420 nan 0.000 0.282 73 P C -0.897 176.000 177.300 -0.672 0.000 1.262 73 P CA -0.312 62.067 63.100 -1.203 0.000 0.773 73 P CB 0.603 31.755 31.700 -0.913 0.000 0.879 74 E N 3.020 122.945 120.200 -0.457 0.000 2.238 74 E HA 0.136 4.493 4.350 0.012 0.000 0.264 74 E C -0.013 176.463 176.600 -0.207 0.000 1.136 74 E CA -0.068 56.162 56.400 -0.283 0.000 0.929 74 E CB 0.107 29.692 29.700 -0.191 0.000 1.010 74 E HN 0.331 nan 8.360 nan 0.000 0.440 75 I N 4.651 125.109 120.570 -0.187 0.000 2.307 75 I HA 0.193 4.370 4.170 0.012 0.000 0.287 75 I C 0.441 176.541 176.117 -0.029 0.000 1.054 75 I CA -0.291 60.935 61.300 -0.122 0.000 1.218 75 I CB 0.379 38.295 38.000 -0.139 0.000 1.398 75 I HN 0.341 nan 8.210 nan 0.000 0.475 76 R N 4.473 124.968 120.500 -0.009 0.000 2.500 76 R HA 0.566 4.913 4.340 0.012 0.000 0.277 76 R C -0.747 175.639 176.300 0.142 0.000 1.026 76 R CA -0.599 55.553 56.100 0.087 0.000 1.058 76 R CB 1.092 31.412 30.300 0.033 0.000 1.078 76 R HN 0.134 nan 8.270 nan 0.000 0.509 77 F N 0.002 119.921 119.950 -0.050 0.000 2.371 77 F HA 0.145 4.679 4.527 0.012 0.000 0.329 77 F C 1.343 177.157 175.800 0.023 0.000 1.107 77 F CA -0.705 57.288 58.000 -0.013 0.000 1.137 77 F CB 1.017 39.996 39.000 -0.035 0.000 1.214 77 F HN 0.190 nan 8.300 nan 0.000 0.536 78 V N 0.522 120.579 119.914 0.239 0.000 2.403 78 V HA -0.088 4.039 4.120 0.012 0.000 0.239 78 V C 0.817 177.008 176.094 0.162 0.000 1.041 78 V CA 0.769 63.159 62.300 0.150 0.000 1.051 78 V CB -0.409 31.464 31.823 0.083 0.000 0.704 78 V HN 0.762 nan 8.190 nan 0.000 0.472 79 N N 1.767 120.619 118.700 0.253 0.000 2.868 79 N HA 0.245 4.992 4.740 0.012 0.000 0.252 79 N C -0.938 174.644 175.510 0.120 0.000 1.130 79 N CA 0.262 53.424 53.050 0.186 0.000 1.026 79 N CB 1.064 39.709 38.487 0.263 0.000 1.335 79 N HN 0.260 nan 8.380 nan 0.000 0.516 80 V N 0.703 120.658 119.914 0.069 0.000 3.007 80 V HA 0.221 4.348 4.120 0.012 0.000 0.311 80 V C 0.907 176.993 176.094 -0.013 0.000 1.120 80 V CA -0.786 61.518 62.300 0.006 0.000 0.980 80 V CB 2.531 34.355 31.823 0.001 0.000 1.033 80 V HN 0.327 nan 8.190 nan 0.000 0.429 81 E N 1.518 121.692 120.200 -0.043 0.000 2.004 81 E HA 0.009 4.367 4.350 0.012 0.000 0.192 81 E C 0.185 176.767 176.600 -0.030 0.000 0.987 81 E CA 1.004 57.383 56.400 -0.035 0.000 0.822 81 E CB 0.024 29.694 29.700 -0.049 0.000 0.779 81 E HN 0.730 nan 8.360 nan 0.000 0.458 82 N N 0.402 119.078 118.700 -0.041 0.000 2.604 82 N HA 0.395 5.142 4.740 0.012 0.000 0.297 82 N C -0.184 175.302 175.510 -0.041 0.000 1.266 82 N CA -0.304 52.726 53.050 -0.034 0.000 0.961 82 N CB 0.662 39.129 38.487 -0.034 0.000 1.166 82 N HN 0.027 nan 8.380 nan 0.000 0.601 83 A N 0.547 123.347 122.820 -0.034 0.000 2.425 83 A HA 0.162 4.489 4.320 0.012 0.000 0.242 83 A C 0.716 178.258 177.584 -0.069 0.000 1.077 83 A CA -0.392 51.621 52.037 -0.040 0.000 0.781 83 A CB 0.136 19.123 19.000 -0.023 0.000 1.020 83 A HN 0.658 nan 8.150 nan 0.000 0.494 84 R N 1.520 121.950 120.500 -0.116 0.000 2.539 84 R HA 0.204 4.551 4.340 0.012 0.000 0.275 84 R C -1.645 174.628 176.300 -0.045 0.000 1.077 84 R CA -0.385 55.635 56.100 -0.134 0.000 1.097 84 R CB 0.153 30.277 30.300 -0.294 0.000 1.018 84 R HN 0.523 nan 8.270 nan 0.000 0.483 85 D N 1.287 121.675 120.400 -0.020 0.000 2.365 85 D HA 0.378 5.025 4.640 0.012 0.000 0.237 85 D C -0.614 175.721 176.300 0.057 0.000 1.190 85 D CA 0.047 54.054 54.000 0.011 0.000 0.867 85 D CB 1.369 42.167 40.800 -0.002 0.000 1.050 85 D HN 0.633 nan 8.370 nan 0.000 0.491 86 A N 2.701 125.572 122.820 0.085 0.000 2.356 86 A HA 0.509 4.836 4.320 0.012 0.000 0.310 86 A C -0.878 176.773 177.584 0.111 0.000 1.075 86 A CA -0.893 51.230 52.037 0.143 0.000 0.746 86 A CB 1.301 20.422 19.000 0.201 0.000 1.221 86 A HN 0.219 nan 8.150 nan 0.000 0.443 87 D N 1.505 121.969 120.400 0.107 0.000 2.256 87 D HA 0.406 5.053 4.640 0.012 0.000 0.240 87 D C -0.240 176.100 176.300 0.067 0.000 1.062 87 D CA -0.119 53.927 54.000 0.077 0.000 0.832 87 D CB 1.894 42.729 40.800 0.059 0.000 1.135 87 D HN 0.184 nan 8.370 nan 0.000 0.484 88 V N 3.011 122.946 119.914 0.036 0.000 2.446 88 V HA -0.017 4.110 4.120 0.012 0.000 0.276 88 V C 1.506 177.555 176.094 -0.076 0.000 1.030 88 V CA -0.013 62.255 62.300 -0.053 0.000 1.033 88 V CB 1.352 33.168 31.823 -0.012 0.000 0.993 88 V HN 0.421 nan 8.190 nan 0.000 0.477 89 V N 3.610 123.439 119.914 -0.141 0.000 2.649 89 V HA 0.090 4.217 4.120 0.012 0.000 0.248 89 V C 0.484 176.499 176.094 -0.132 0.000 1.054 89 V CA 1.636 63.870 62.300 -0.110 0.000 1.073 89 V CB 0.193 31.940 31.823 -0.125 0.000 0.699 89 V HN 1.096 nan 8.190 nan 0.000 0.463 90 D N -2.240 118.045 120.400 -0.192 0.000 2.751 90 D HA 0.344 4.992 4.640 0.012 0.000 0.236 90 D C -1.463 174.761 176.300 -0.126 0.000 1.196 90 D CA -0.357 53.565 54.000 -0.131 0.000 0.741 90 D CB 1.115 41.842 40.800 -0.121 0.000 1.474 90 D HN 0.032 nan 8.370 nan 0.000 0.452 91 I N 1.208 121.763 120.570 -0.025 0.000 2.582 91 I HA 0.536 4.713 4.170 0.012 0.000 0.292 91 I C -0.555 175.592 176.117 0.050 0.000 1.066 91 I CA -0.603 60.722 61.300 0.042 0.000 1.053 91 I CB 2.346 40.432 38.000 0.143 0.000 1.241 91 I HN 0.192 nan 8.210 nan 0.000 0.421 92 S N 4.127 119.842 115.700 0.024 0.000 2.381 92 S HA 0.270 4.747 4.470 0.012 0.000 0.193 92 S C -0.495 174.099 174.600 -0.010 0.000 1.287 92 S CA -0.465 57.748 58.200 0.022 0.000 1.199 92 S CB 1.106 64.303 63.200 -0.006 0.000 1.214 92 S HN 0.280 nan 8.310 nan 0.000 0.444 93 V N 2.713 122.646 119.914 0.031 0.000 2.485 93 V HA 0.214 4.341 4.120 0.012 0.000 0.287 93 V C 1.074 177.113 176.094 -0.091 0.000 1.022 93 V CA 0.163 62.407 62.300 -0.095 0.000 1.067 93 V CB 1.163 32.921 31.823 -0.108 0.000 0.967 93 V HN 0.729 nan 8.190 nan 0.000 0.479 94 S N 6.029 121.669 115.700 -0.101 0.000 2.641 94 S HA 0.290 4.767 4.470 0.012 0.000 0.261 94 S C -1.415 173.187 174.600 0.003 0.000 1.257 94 S CA -0.931 57.276 58.200 0.012 0.000 0.983 94 S CB 1.051 64.247 63.200 -0.007 0.000 0.990 94 S HN 0.673 nan 8.310 nan 0.000 0.572 95 P HA 0.043 nan 4.420 nan 0.000 0.230 95 P C 0.533 177.912 177.300 0.132 0.000 1.168 95 P CA 0.449 63.787 63.100 0.396 0.000 0.793 95 P CB -0.041 31.902 31.700 0.405 0.000 0.851 96 D N -0.890 119.538 120.400 0.046 0.000 2.363 96 D HA 0.028 4.675 4.640 0.012 0.000 0.226 96 D C 1.195 177.469 176.300 -0.044 0.000 1.020 96 D CA 0.794 54.801 54.000 0.011 0.000 0.892 96 D CB -0.667 40.138 40.800 0.008 0.000 0.900 96 D HN 0.199 nan 8.370 nan 0.000 0.531 97 G N -0.122 108.610 108.800 -0.113 0.000 2.141 97 G HA2 -0.211 3.757 3.960 0.012 0.000 0.195 97 G HA3 -0.211 3.757 3.960 0.012 0.000 0.195 97 G C 0.036 174.824 174.900 -0.187 0.000 1.012 97 G CA 0.051 45.051 45.100 -0.166 0.000 0.696 97 G HN 0.397 nan 8.290 nan 0.000 0.508 98 T N 0.909 115.357 114.554 -0.177 0.000 2.743 98 T HA 0.525 4.882 4.350 0.012 0.000 0.293 98 T C 0.512 175.026 174.700 -0.309 0.000 0.945 98 T CA -0.112 61.861 62.100 -0.211 0.000 1.030 98 T CB 1.546 70.347 68.868 -0.112 0.000 0.912 98 T HN 0.556 nan 8.240 nan 0.000 0.483 99 V N 5.448 125.034 119.914 -0.547 0.000 2.427 99 V HA 0.413 4.540 4.120 0.012 0.000 0.286 99 V C -0.046 175.774 176.094 -0.457 0.000 1.034 99 V CA -0.958 60.956 62.300 -0.644 0.000 0.893 99 V CB 1.670 32.732 31.823 -1.268 0.000 0.982 99 V HN 0.678 nan 8.190 nan 0.000 0.452 100 Q N 3.816 123.481 119.800 -0.225 0.000 2.431 100 Q HA 0.350 4.698 4.340 0.012 0.000 0.249 100 Q C -1.166 174.834 176.000 0.001 0.000 1.025 100 Q CA -0.270 55.481 55.803 -0.087 0.000 0.835 100 Q CB 1.873 30.574 28.738 -0.061 0.000 1.207 100 Q HN 0.814 nan 8.270 nan 0.000 0.490 101 Y N 3.127 123.398 120.300 -0.047 0.000 2.342 101 Y HA 0.517 5.074 4.550 0.012 0.000 0.334 101 Y C -1.308 174.604 175.900 0.020 0.000 1.067 101 Y CA -1.135 56.987 58.100 0.038 0.000 1.128 101 Y CB 0.996 39.570 38.460 0.190 0.000 1.200 101 Y HN 0.495 nan 8.280 nan 0.000 0.464 102 L N 7.147 128.018 121.223 -0.586 0.000 2.491 102 L HA 0.395 4.742 4.340 0.012 0.000 0.267 102 L C -1.214 175.312 176.870 -0.575 0.000 0.971 102 L CA -0.336 54.224 54.840 -0.468 0.000 0.857 102 L CB 1.418 43.231 42.059 -0.410 0.000 1.226 102 L HN 0.813 nan 8.230 nan 0.000 0.408 103 E N 3.637 123.645 120.200 -0.320 0.000 2.259 103 E HA 0.604 4.962 4.350 0.012 0.000 0.257 103 E C -0.823 175.953 176.600 0.294 0.000 0.998 103 E CA -1.126 55.248 56.400 -0.043 0.000 0.866 103 E CB 1.657 31.441 29.700 0.141 0.000 1.220 103 E HN 0.502 nan 8.360 nan 0.000 0.415 104 R N 1.651 122.349 120.500 0.330 0.000 2.443 104 R HA 0.219 4.567 4.340 0.012 0.000 0.287 104 R C -1.235 175.213 176.300 0.247 0.000 1.425 104 R CA -0.617 55.722 56.100 0.399 0.000 1.300 104 R CB 0.197 30.699 30.300 0.337 0.000 1.129 104 R HN 0.528 nan 8.270 nan 0.000 0.577 105 F N 1.080 121.099 119.950 0.115 0.000 2.368 105 F HA 0.636 5.171 4.527 0.012 0.000 0.315 105 F C -0.077 175.707 175.800 -0.028 0.000 1.145 105 F CA -1.102 56.907 58.000 0.016 0.000 1.095 105 F CB 1.330 40.308 39.000 -0.037 0.000 1.286 105 F HN 0.209 nan 8.300 nan 0.000 0.530 106 S N 1.522 117.108 115.700 -0.190 0.000 2.511 106 S HA 0.744 5.221 4.470 0.012 0.000 0.233 106 S C -1.235 173.281 174.600 -0.139 0.000 1.104 106 S CA -0.081 57.968 58.200 -0.252 0.000 1.129 106 S CB -0.128 63.002 63.200 -0.116 0.000 1.159 106 S HN 1.354 nan 8.310 nan 0.000 0.451 107 A N 3.472 126.186 122.820 -0.178 0.000 2.384 107 A HA 0.864 5.191 4.320 0.012 0.000 0.312 107 A C -0.306 177.120 177.584 -0.263 0.000 1.113 107 A CA -1.024 50.907 52.037 -0.177 0.000 0.779 107 A CB 1.396 20.263 19.000 -0.222 0.000 1.307 107 A HN 0.855 nan 8.150 nan 0.000 0.436 108 R N 1.615 121.969 120.500 -0.243 0.000 2.229 108 R HA 0.555 4.902 4.340 0.012 0.000 0.332 108 R C -1.510 174.601 176.300 -0.315 0.000 0.989 108 R CA -0.216 55.702 56.100 -0.303 0.000 0.842 108 R CB 0.671 30.850 30.300 -0.201 0.000 1.119 108 R HN 0.477 nan 8.270 nan 0.000 0.456 109 V N 5.702 125.291 119.914 -0.542 0.000 2.532 109 V HA 0.277 4.405 4.120 0.012 0.000 0.295 109 V C -0.379 175.560 176.094 -0.258 0.000 1.041 109 V CA -0.911 61.101 62.300 -0.480 0.000 0.926 109 V CB 1.534 32.795 31.823 -0.936 0.000 0.992 109 V HN 0.596 nan 8.190 nan 0.000 0.457 110 L N 4.650 125.844 121.223 -0.048 0.000 2.426 110 L HA 0.558 4.905 4.340 0.012 0.000 0.255 110 L C -0.012 176.933 176.870 0.126 0.000 1.080 110 L CA 0.353 55.218 54.840 0.042 0.000 0.960 110 L CB 0.585 42.664 42.059 0.033 0.000 1.326 110 L HN 0.678 nan 8.230 nan 0.000 0.441 111 S N 5.726 121.543 115.700 0.195 0.000 2.501 111 S HA 0.843 5.320 4.470 0.012 0.000 0.301 111 S C -2.639 172.040 174.600 0.131 0.000 1.096 111 S CA -1.252 57.070 58.200 0.202 0.000 1.063 111 S CB 1.283 64.666 63.200 0.306 0.000 1.042 111 S HN 0.526 nan 8.310 nan 0.000 0.494 112 P HA 0.503 nan 4.420 nan 0.000 0.278 112 P C -1.282 176.008 177.300 -0.017 0.000 1.258 112 P CA -0.633 62.497 63.100 0.050 0.000 0.811 112 P CB 0.717 32.445 31.700 0.046 0.000 1.063 113 L N -0.153 121.015 121.223 -0.091 0.000 2.393 113 L HA 0.460 4.807 4.340 0.012 0.000 0.260 113 L C -0.270 176.391 176.870 -0.349 0.000 1.002 113 L CA -0.680 53.984 54.840 -0.294 0.000 0.818 113 L CB 2.072 43.809 42.059 -0.537 0.000 1.369 113 L HN 0.239 nan 8.230 nan 0.000 0.412 114 D N 0.258 120.484 120.400 -0.290 0.000 2.485 114 D HA 0.329 4.976 4.640 0.012 0.000 0.229 114 D C 0.078 176.358 176.300 -0.032 0.000 1.101 114 D CA -0.234 53.687 54.000 -0.131 0.000 0.906 114 D CB 0.358 41.102 40.800 -0.094 0.000 1.019 114 D HN 0.325 nan 8.370 nan 0.000 0.516 115 F N 1.810 121.991 119.950 0.385 0.000 2.795 115 F HA 0.136 4.670 4.527 0.012 0.000 0.303 115 F C 2.197 178.259 175.800 0.436 0.000 1.186 115 F CA -0.408 57.833 58.000 0.401 0.000 1.415 115 F CB 0.047 39.221 39.000 0.290 0.000 1.106 115 F HN 0.267 nan 8.300 nan 0.000 0.558 116 R N 1.395 122.158 120.500 0.438 0.000 2.096 116 R HA -0.115 4.232 4.340 0.012 0.000 0.240 116 R C 1.373 177.859 176.300 0.310 0.000 1.139 116 R CA 1.638 57.958 56.100 0.366 0.000 0.952 116 R CB -0.224 30.142 30.300 0.110 0.000 0.854 116 R HN 0.188 nan 8.270 nan 0.000 0.436 117 R N -0.749 119.838 120.500 0.146 0.000 2.515 117 R HA 0.041 4.388 4.340 0.012 0.000 0.294 117 R C 0.501 176.965 176.300 0.275 0.000 1.021 117 R CA -0.051 56.035 56.100 -0.023 0.000 1.081 117 R CB -0.118 29.860 30.300 -0.536 0.000 1.263 117 R HN 0.177 nan 8.270 nan 0.000 0.557 118 Y N 3.204 123.665 120.300 0.268 0.000 2.031 118 Y HA -0.364 4.193 4.550 0.012 0.000 0.169 118 Y C -1.169 174.835 175.900 0.173 0.000 1.168 118 Y CA 2.735 61.019 58.100 0.306 0.000 0.813 118 Y CB -1.743 36.886 38.460 0.282 0.000 0.648 118 Y HN 0.077 nan 8.280 nan 0.000 0.607 119 P HA -0.079 nan 4.420 nan 0.000 0.223 119 P C 0.610 177.367 177.300 -0.906 0.000 1.151 119 P CA 1.923 64.436 63.100 -0.978 0.000 0.787 119 P CB -0.282 30.850 31.700 -0.946 0.000 0.788 120 F N -0.060 119.861 119.950 -0.049 0.000 2.850 120 F HA 0.184 4.718 4.527 0.012 0.000 0.306 120 F C 0.705 176.453 175.800 -0.086 0.000 1.162 120 F CA -1.110 56.833 58.000 -0.096 0.000 1.327 120 F CB -0.339 38.711 39.000 0.082 0.000 0.953 120 F HN -0.125 nan 8.300 nan 0.000 0.507 121 D N -0.288 120.134 120.400 0.036 0.000 2.264 121 D HA 0.226 4.874 4.640 0.012 0.000 0.249 121 D C -0.323 176.044 176.300 0.113 0.000 1.070 121 D CA -0.272 53.774 54.000 0.076 0.000 0.912 121 D CB 1.856 42.764 40.800 0.180 0.000 1.193 121 D HN -0.122 nan 8.370 nan 0.000 0.427 122 S N 1.066 116.828 115.700 0.103 0.000 2.478 122 S HA 0.277 4.754 4.470 0.012 0.000 0.312 122 S C -0.521 174.153 174.600 0.123 0.000 1.094 122 S CA -0.808 57.483 58.200 0.152 0.000 1.081 122 S CB 1.347 64.601 63.200 0.090 0.000 1.007 122 S HN 0.333 nan 8.310 nan 0.000 0.475 123 Q N 1.428 121.319 119.800 0.152 0.000 2.257 123 Q HA 0.507 4.854 4.340 0.012 0.000 0.262 123 Q C -0.182 175.790 176.000 -0.047 0.000 0.997 123 Q CA -0.478 55.326 55.803 0.001 0.000 0.873 123 Q CB 1.877 30.535 28.738 -0.133 0.000 1.312 123 Q HN 0.623 nan 8.270 nan 0.000 0.450 124 T N 1.578 116.110 114.554 -0.037 0.000 2.864 124 T HA 0.604 4.961 4.350 0.012 0.000 0.299 124 T C -0.533 174.182 174.700 0.026 0.000 1.011 124 T CA -0.527 61.555 62.100 -0.031 0.000 0.975 124 T CB -0.042 68.837 68.868 0.019 0.000 0.962 124 T HN 0.377 nan 8.240 nan 0.000 0.448 125 L N 4.948 126.104 121.223 -0.112 0.000 2.421 125 L HA 0.628 4.975 4.340 0.012 0.000 0.263 125 L C 0.627 177.506 176.870 0.014 0.000 1.122 125 L CA -1.129 53.685 54.840 -0.042 0.000 0.804 125 L CB 0.905 42.666 42.059 -0.496 0.000 1.150 125 L HN 0.610 nan 8.230 nan 0.000 0.457 126 H N 1.838 120.955 119.070 0.079 0.000 2.821 126 H HA 0.628 5.191 4.556 0.012 0.000 0.373 126 H C -0.997 174.298 175.328 -0.054 0.000 1.165 126 H CA -0.666 55.340 56.048 -0.070 0.000 1.154 126 H CB 3.027 32.624 29.762 -0.276 0.000 1.765 126 H HN 0.359 nan 8.280 nan 0.000 0.549 127 I N 1.681 122.195 120.570 -0.095 0.000 2.619 127 I HA 0.082 4.259 4.170 0.012 0.000 0.292 127 I C -0.638 175.324 176.117 -0.258 0.000 1.100 127 I CA -0.546 60.744 61.300 -0.016 0.000 1.043 127 I CB 2.151 40.281 38.000 0.217 0.000 1.239 127 I HN 0.554 nan 8.210 nan 0.000 0.420 128 Y N 3.693 124.036 120.300 0.072 0.000 2.594 128 Y HA 0.310 4.867 4.550 0.012 0.000 0.283 128 Y C 0.386 176.215 175.900 -0.119 0.000 1.140 128 Y CA -0.123 57.990 58.100 0.021 0.000 1.261 128 Y CB 0.287 38.778 38.460 0.051 0.000 1.358 128 Y HN 0.299 nan 8.280 nan 0.000 0.513 129 L N 1.493 122.592 121.223 -0.207 0.000 3.639 129 L HA -0.226 4.122 4.340 0.012 0.000 0.648 129 L C -0.240 176.597 176.870 -0.054 0.000 1.130 129 L CA 0.183 54.866 54.840 -0.261 0.000 1.057 129 L CB -2.053 39.843 42.059 -0.272 0.000 1.428 129 L HN 0.152 nan 8.230 nan 0.000 0.829 130 I N -1.607 118.944 120.570 -0.032 0.000 3.138 130 I HA 0.615 4.792 4.170 0.012 0.000 0.288 130 I C 0.609 176.704 176.117 -0.037 0.000 1.148 130 I CA -0.695 60.592 61.300 -0.021 0.000 1.315 130 I CB 1.185 39.156 38.000 -0.047 0.000 1.426 130 I HN 0.143 nan 8.210 nan 0.000 0.615 131 V N 2.833 122.735 119.914 -0.021 0.000 2.655 131 V HA 0.435 4.562 4.120 0.012 0.000 0.301 131 V C -0.627 175.457 176.094 -0.018 0.000 1.082 131 V CA -0.638 61.640 62.300 -0.037 0.000 0.899 131 V CB 1.839 33.635 31.823 -0.045 0.000 1.014 131 V HN 0.871 nan 8.190 nan 0.000 0.429 132 R N 4.697 125.181 120.500 -0.027 0.000 2.254 132 R HA 0.646 4.993 4.340 0.012 0.000 0.318 132 R C 0.122 176.424 176.300 0.002 0.000 1.031 132 R CA 0.138 56.231 56.100 -0.012 0.000 0.905 132 R CB 1.304 31.592 30.300 -0.021 0.000 1.050 132 R HN 0.818 nan 8.270 nan 0.000 0.456 133 S N 1.882 117.589 115.700 0.011 0.000 2.634 133 S HA 0.247 4.724 4.470 0.012 0.000 0.261 133 S C 0.430 175.040 174.600 0.016 0.000 1.271 133 S CA -0.730 57.480 58.200 0.017 0.000 0.985 133 S CB 1.505 64.712 63.200 0.012 0.000 0.968 133 S HN 0.512 nan 8.310 nan 0.000 0.568 134 V N 0.072 119.994 119.914 0.013 0.000 4.197 134 V HA 0.175 4.302 4.120 0.012 0.000 0.176 134 V C 0.683 176.771 176.094 -0.011 0.000 1.208 134 V CA 0.485 62.790 62.300 0.007 0.000 1.306 134 V CB -0.494 31.343 31.823 0.022 0.000 1.585 134 V HN 0.920 nan 8.190 nan 0.000 0.552 135 D N -0.572 119.811 120.400 -0.029 0.000 2.449 135 D HA 0.098 4.745 4.640 0.012 0.000 0.255 135 D C 0.356 176.623 176.300 -0.055 0.000 1.121 135 D CA 0.542 54.518 54.000 -0.039 0.000 0.830 135 D CB 0.264 41.037 40.800 -0.045 0.000 1.280 135 D HN 0.453 nan 8.370 nan 0.000 0.522 136 T N 0.446 114.957 114.554 -0.072 0.000 2.867 136 T HA 0.519 4.876 4.350 0.012 0.000 0.282 136 T C -0.051 174.624 174.700 -0.041 0.000 1.000 136 T CA -0.949 61.108 62.100 -0.072 0.000 1.042 136 T CB 1.855 70.651 68.868 -0.120 0.000 0.973 136 T HN -0.113 nan 8.240 nan 0.000 0.465 137 R N 2.309 122.793 120.500 -0.028 0.000 2.438 137 R HA 0.331 4.679 4.340 0.012 0.000 0.287 137 R C -0.455 175.842 176.300 -0.004 0.000 1.077 137 R CA -0.500 55.593 56.100 -0.010 0.000 1.034 137 R CB -0.142 30.154 30.300 -0.006 0.000 0.993 137 R HN 0.615 nan 8.270 nan 0.000 0.459 138 N N 1.894 120.600 118.700 0.010 0.000 2.424 138 N HA 0.393 5.141 4.740 0.012 0.000 0.271 138 N C -0.607 174.917 175.510 0.022 0.000 0.985 138 N CA -0.258 52.803 53.050 0.020 0.000 0.921 138 N CB 1.528 40.033 38.487 0.029 0.000 1.149 138 N HN 0.366 nan 8.380 nan 0.000 0.492 139 I N 2.526 123.112 120.570 0.027 0.000 2.378 139 I HA 0.304 4.481 4.170 0.012 0.000 0.291 139 I C 0.186 176.327 176.117 0.039 0.000 0.992 139 I CA -1.142 60.176 61.300 0.029 0.000 1.154 139 I CB 1.263 39.277 38.000 0.023 0.000 1.315 139 I HN 0.245 nan 8.210 nan 0.000 0.448 140 V N 5.162 125.099 119.914 0.039 0.000 3.133 140 V HA 0.617 4.744 4.120 0.012 0.000 0.305 140 V C -0.280 175.843 176.094 0.049 0.000 1.084 140 V CA -0.456 61.873 62.300 0.048 0.000 1.089 140 V CB 1.614 33.465 31.823 0.047 0.000 1.073 140 V HN 0.685 nan 8.190 nan 0.000 0.477 141 L N 0.569 121.828 121.223 0.061 0.000 2.724 141 L HA 0.711 5.058 4.340 0.012 0.000 0.258 141 L C -0.319 176.588 176.870 0.062 0.000 0.967 141 L CA -0.385 54.482 54.840 0.045 0.000 0.891 141 L CB 1.871 43.951 42.059 0.035 0.000 1.456 141 L HN 1.100 nan 8.230 nan 0.000 0.416 142 A N 1.930 124.767 122.820 0.028 0.000 2.331 142 A HA 0.661 4.988 4.320 0.012 0.000 0.283 142 A C -0.778 176.843 177.584 0.062 0.000 1.142 142 A CA -0.314 51.752 52.037 0.048 0.000 0.812 142 A CB 0.882 19.834 19.000 -0.079 0.000 1.074 142 A HN 0.358 nan 8.150 nan 0.000 0.497 143 V N 3.529 123.505 119.914 0.104 0.000 2.294 143 V HA 0.123 4.250 4.120 0.012 0.000 0.272 143 V C -0.215 175.940 176.094 0.101 0.000 1.027 143 V CA -0.268 62.086 62.300 0.090 0.000 0.823 143 V CB 0.692 32.573 31.823 0.096 0.000 1.030 143 V HN 0.963 nan 8.190 nan 0.000 0.457 144 D N 3.417 123.859 120.400 0.070 0.000 2.403 144 D HA -0.080 4.567 4.640 0.012 0.000 0.227 144 D C 1.592 177.950 176.300 0.096 0.000 0.995 144 D CA 0.710 54.752 54.000 0.070 0.000 0.928 144 D CB 0.104 40.923 40.800 0.031 0.000 0.887 144 D HN 0.518 nan 8.370 nan 0.000 0.529 145 L N -0.234 121.048 121.223 0.098 0.000 2.375 145 L HA 0.086 4.433 4.340 0.012 0.000 0.215 145 L C 1.197 178.151 176.870 0.140 0.000 1.108 145 L CA 0.767 55.669 54.840 0.103 0.000 0.830 145 L CB 0.176 42.279 42.059 0.073 0.000 0.959 145 L HN -0.136 nan 8.230 nan 0.000 0.457 146 E N -0.592 119.706 120.200 0.163 0.000 2.499 146 E HA 0.002 4.359 4.350 0.012 0.000 0.199 146 E C 1.333 178.118 176.600 0.309 0.000 1.016 146 E CA -0.054 56.477 56.400 0.217 0.000 0.933 146 E CB 0.435 30.237 29.700 0.171 0.000 1.050 146 E HN 0.037 nan 8.360 nan 0.000 0.462 147 K N 0.695 121.263 120.400 0.281 0.000 2.402 147 K HA 0.030 4.357 4.320 0.012 0.000 0.203 147 K C 1.038 177.798 176.600 0.268 0.000 1.077 147 K CA 0.524 56.995 56.287 0.307 0.000 1.051 147 K CB 0.712 33.350 32.500 0.231 0.000 0.907 147 K HN 0.145 nan 8.250 nan 0.000 0.554 148 V N 0.178 120.248 119.914 0.261 0.000 3.504 148 V HA 0.137 4.264 4.120 0.012 0.000 0.273 148 V C 0.964 177.233 176.094 0.291 0.000 1.228 148 V CA 0.356 62.800 62.300 0.241 0.000 1.189 148 V CB -1.820 30.144 31.823 0.235 0.000 0.881 148 V HN 0.196 nan 8.190 nan 0.000 0.529 149 G N 1.451 110.480 108.800 0.382 0.000 2.151 149 G HA2 0.250 4.218 3.960 0.012 0.000 0.269 149 G HA3 0.250 4.218 3.960 0.012 0.000 0.269 149 G C -0.021 174.813 174.900 -0.109 0.000 1.069 149 G CA 0.274 45.462 45.100 0.146 0.000 1.080 149 G HN 0.772 nan 8.290 nan 0.000 0.405 150 K N 2.501 122.454 120.400 -0.746 0.000 2.474 150 K HA -0.023 4.304 4.320 0.012 0.000 0.313 150 K C -0.986 175.301 176.600 -0.521 0.000 1.204 150 K CA -0.731 55.276 56.287 -0.466 0.000 1.122 150 K CB 0.349 32.787 32.500 -0.104 0.000 1.407 150 K HN 0.586 nan 8.250 nan 0.000 0.450 151 N N 2.267 120.687 118.700 -0.467 0.000 2.399 151 N HA 0.051 4.798 4.740 0.012 0.000 0.250 151 N C -0.310 175.176 175.510 -0.041 0.000 1.272 151 N CA -0.006 52.985 53.050 -0.098 0.000 0.928 151 N CB 0.721 39.219 38.487 0.018 0.000 1.158 151 N HN 0.495 nan 8.380 nan 0.000 0.463 152 D N 0.583 120.995 120.400 0.019 0.000 2.344 152 D HA 0.061 4.708 4.640 0.012 0.000 0.242 152 D C -0.507 175.785 176.300 -0.013 0.000 1.159 152 D CA 0.545 54.550 54.000 0.008 0.000 0.859 152 D CB 0.099 40.913 40.800 0.024 0.000 0.925 152 D HN 0.453 nan 8.370 nan 0.000 0.510 153 D N -0.131 120.255 120.400 -0.023 0.000 2.562 153 D HA 0.022 4.669 4.640 0.012 0.000 0.246 153 D C 0.648 176.932 176.300 -0.027 0.000 1.347 153 D CA -0.074 53.899 54.000 -0.045 0.000 0.800 153 D CB 1.226 41.996 40.800 -0.050 0.000 1.111 153 D HN 0.000 nan 8.370 nan 0.000 0.508 154 V N -0.166 119.741 119.914 -0.012 0.000 2.720 154 V HA 0.060 4.187 4.120 0.012 0.000 0.307 154 V C 1.202 177.372 176.094 0.127 0.000 1.071 154 V CA -0.008 62.309 62.300 0.028 0.000 1.199 154 V CB 0.536 32.339 31.823 -0.034 0.000 0.900 154 V HN 0.034 nan 8.190 nan 0.000 0.494 155 F N 3.380 123.334 119.950 0.006 0.000 2.414 155 F HA 0.382 4.916 4.527 0.012 0.000 0.255 155 F C 1.018 176.856 175.800 0.064 0.000 1.032 155 F CA -0.186 57.833 58.000 0.032 0.000 1.049 155 F CB 0.323 39.345 39.000 0.036 0.000 1.140 155 F HN 0.569 nan 8.300 nan 0.000 0.643 156 L N 2.865 124.212 121.223 0.206 0.000 3.721 156 L HA -0.166 4.182 4.340 0.012 0.000 0.625 156 L C -0.132 176.763 176.870 0.041 0.000 1.186 156 L CA 0.722 55.586 54.840 0.040 0.000 0.961 156 L CB -2.092 40.000 42.059 0.055 0.000 1.418 156 L HN 0.548 nan 8.230 nan 0.000 0.838 157 T N 0.037 114.376 114.554 -0.358 0.000 2.923 157 T HA 0.404 4.761 4.350 0.012 0.000 0.304 157 T C 1.557 176.330 174.700 0.122 0.000 1.044 157 T CA 0.274 62.224 62.100 -0.250 0.000 1.141 157 T CB 0.842 69.482 68.868 -0.380 0.000 1.023 157 T HN 2.179 nan 8.240 nan 0.000 0.533 158 G N 1.481 110.321 108.800 0.067 0.000 2.153 158 G HA2 -0.210 3.757 3.960 0.012 0.000 0.252 158 G HA3 -0.210 3.757 3.960 0.012 0.000 0.252 158 G C -0.340 174.325 174.900 -0.391 0.000 0.994 158 G CA 0.069 45.103 45.100 -0.110 0.000 0.698 158 G HN 0.872 nan 8.290 nan 0.000 0.521 159 W N -0.060 121.248 121.300 0.013 0.000 3.129 159 W HA 0.558 5.225 4.660 0.012 0.000 0.333 159 W C -0.755 175.784 176.519 0.032 0.000 1.141 159 W CA -1.034 56.318 57.345 0.013 0.000 1.224 159 W CB 1.270 30.726 29.460 -0.008 0.000 1.393 159 W HN -0.062 nan 8.180 nan 0.000 0.499 160 D N 2.948 123.492 120.400 0.240 0.000 2.277 160 D HA 0.340 4.988 4.640 0.012 0.000 0.249 160 D C -0.158 176.250 176.300 0.180 0.000 1.134 160 D CA -0.103 53.998 54.000 0.169 0.000 0.863 160 D CB 1.489 42.356 40.800 0.112 0.000 1.143 160 D HN 0.217 nan 8.370 nan 0.000 0.458 161 I N 2.536 123.183 120.570 0.128 0.000 2.297 161 I HA 0.038 4.216 4.170 0.012 0.000 0.291 161 I C 1.352 177.508 176.117 0.066 0.000 1.033 161 I CA -0.295 61.054 61.300 0.082 0.000 1.253 161 I CB 1.296 39.326 38.000 0.049 0.000 1.396 161 I HN 0.236 nan 8.210 nan 0.000 0.476 162 E N 3.453 123.690 120.200 0.062 0.000 2.051 162 E HA -0.021 4.336 4.350 0.012 0.000 0.189 162 E C 0.016 176.645 176.600 0.047 0.000 0.979 162 E CA 0.786 57.218 56.400 0.053 0.000 0.803 162 E CB 0.355 30.085 29.700 0.050 0.000 0.761 162 E HN 0.704 nan 8.360 nan 0.000 0.451 163 S N -1.187 114.545 115.700 0.053 0.000 2.586 163 S HA 0.253 4.730 4.470 0.012 0.000 0.296 163 S C -1.255 173.421 174.600 0.126 0.000 1.120 163 S CA -0.921 57.320 58.200 0.068 0.000 0.927 163 S CB -0.444 62.776 63.200 0.034 0.000 1.114 163 S HN 0.145 nan 8.310 nan 0.000 0.453 164 F N 4.148 124.083 119.950 -0.025 0.000 2.404 164 F HA 0.703 5.237 4.527 0.012 0.000 0.354 164 F C 0.463 176.269 175.800 0.011 0.000 1.122 164 F CA 0.376 58.369 58.000 -0.012 0.000 1.080 164 F CB 1.310 40.308 39.000 -0.004 0.000 1.131 164 F HN 1.055 nan 8.300 nan 0.000 0.471 165 T N 2.570 116.866 114.554 -0.430 0.000 2.681 165 T HA 0.882 5.239 4.350 0.012 0.000 0.296 165 T C -1.221 173.142 174.700 -0.560 0.000 1.157 165 T CA -0.830 61.015 62.100 -0.424 0.000 1.025 165 T CB 1.480 70.222 68.868 -0.208 0.000 1.441 165 T HN 0.871 nan 8.240 nan 0.000 0.504 166 A N 0.326 122.858 122.820 -0.480 0.000 2.515 166 A HA 0.700 5.027 4.320 0.012 0.000 0.298 166 A C -0.811 176.540 177.584 -0.389 0.000 1.059 166 A CA -0.804 50.855 52.037 -0.632 0.000 0.698 166 A CB 1.779 20.025 19.000 -1.257 0.000 1.289 166 A HN 1.039 nan 8.150 nan 0.000 0.404 167 V N 3.734 123.459 119.914 -0.315 0.000 2.387 167 V HA 0.132 4.259 4.120 0.012 0.000 0.260 167 V C 1.813 177.808 176.094 -0.165 0.000 1.054 167 V CA 0.484 62.677 62.300 -0.177 0.000 0.967 167 V CB 0.437 32.206 31.823 -0.091 0.000 1.036 167 V HN 1.163 nan 8.190 nan 0.000 0.481 168 V N 2.662 122.496 119.914 -0.133 0.000 2.392 168 V HA -0.070 4.058 4.120 0.012 0.000 0.249 168 V C 1.080 177.135 176.094 -0.066 0.000 1.059 168 V CA 1.080 63.319 62.300 -0.103 0.000 1.051 168 V CB -0.589 31.190 31.823 -0.074 0.000 0.658 168 V HN 0.687 nan 8.190 nan 0.000 0.455 169 K N 2.947 123.315 120.400 -0.053 0.000 2.316 169 K HA 0.420 4.747 4.320 0.012 0.000 0.289 169 K C -2.426 174.159 176.600 -0.026 0.000 1.070 169 K CA -2.038 54.228 56.287 -0.035 0.000 0.928 169 K CB 0.400 32.879 32.500 -0.035 0.000 1.039 169 K HN 0.402 nan 8.250 nan 0.000 0.480 170 P HA 0.101 nan 4.420 nan 0.000 0.274 170 P C -0.841 176.453 177.300 -0.009 0.000 1.237 170 P CA -0.535 62.571 63.100 0.010 0.000 0.793 170 P CB 0.736 32.449 31.700 0.022 0.000 0.977 171 A N 2.344 125.169 122.820 0.009 0.000 2.294 171 A HA 0.310 4.637 4.320 0.012 0.000 0.316 171 A C -0.136 177.399 177.584 -0.082 0.000 1.359 171 A CA -0.497 51.482 52.037 -0.097 0.000 0.956 171 A CB -0.878 18.056 19.000 -0.110 0.000 1.155 171 A HN 0.435 nan 8.150 nan 0.000 0.544 172 N N 2.366 120.990 118.700 -0.126 0.000 2.602 172 N HA 0.423 5.170 4.740 0.012 0.000 0.238 172 N C -0.783 174.658 175.510 -0.115 0.000 1.084 172 N CA 0.135 53.157 53.050 -0.048 0.000 0.952 172 N CB -0.030 38.441 38.487 -0.027 0.000 1.244 172 N HN 0.555 nan 8.380 nan 0.000 0.512 173 F N 0.940 120.875 119.950 -0.026 0.000 2.435 173 F HA 0.465 5.000 4.527 0.012 0.000 0.316 173 F C 1.174 176.960 175.800 -0.024 0.000 1.220 173 F CA -0.736 57.247 58.000 -0.028 0.000 1.241 173 F CB 0.616 39.594 39.000 -0.037 0.000 1.234 173 F HN 0.239 nan 8.300 nan 0.000 0.569 174 A N 2.526 125.460 122.820 0.191 0.000 2.304 174 A HA 0.679 5.007 4.320 0.012 0.000 0.314 174 A C -1.281 176.366 177.584 0.104 0.000 1.187 174 A CA -0.573 51.529 52.037 0.109 0.000 0.810 174 A CB 0.746 19.778 19.000 0.054 0.000 1.183 174 A HN 0.755 nan 8.150 nan 0.000 0.487 175 L N 2.148 123.407 121.223 0.060 0.000 2.356 175 L HA 0.402 4.750 4.340 0.012 0.000 0.277 175 L C 0.024 176.898 176.870 0.006 0.000 0.996 175 L CA -0.457 54.394 54.840 0.018 0.000 0.822 175 L CB 1.493 43.536 42.059 -0.026 0.000 1.256 175 L HN 1.029 nan 8.230 nan 0.000 0.413 176 E N 3.271 123.472 120.200 0.001 0.000 2.216 176 E HA -0.286 4.071 4.350 0.012 0.000 0.219 176 E C -0.691 175.909 176.600 0.001 0.000 1.317 176 E CA 0.935 57.334 56.400 -0.002 0.000 0.716 176 E CB -1.019 28.675 29.700 -0.010 0.000 1.135 176 E HN 0.702 nan 8.360 nan 0.000 0.359 177 D N -0.666 119.738 120.400 0.007 0.000 2.760 177 D HA -0.166 4.481 4.640 0.012 0.000 0.244 177 D C -0.208 176.095 176.300 0.006 0.000 1.096 177 D CA 1.050 55.053 54.000 0.006 0.000 0.716 177 D CB -0.451 40.350 40.800 0.002 0.000 1.075 177 D HN 0.394 nan 8.370 nan 0.000 0.434 178 R N -0.143 120.364 120.500 0.011 0.000 3.070 178 R HA 0.186 4.534 4.340 0.012 0.000 0.249 178 R C -0.623 175.690 176.300 0.022 0.000 1.124 178 R CA -0.861 55.245 56.100 0.011 0.000 1.111 178 R CB 0.890 31.193 30.300 0.005 0.000 1.268 178 R HN 0.057 nan 8.270 nan 0.000 0.466 179 L N -0.397 120.842 121.223 0.026 0.000 2.395 179 L HA 0.569 4.916 4.340 0.012 0.000 0.269 179 L C -0.097 176.804 176.870 0.052 0.000 1.133 179 L CA 0.197 55.065 54.840 0.046 0.000 0.812 179 L CB 0.491 42.572 42.059 0.035 0.000 1.125 179 L HN 0.514 nan 8.230 nan 0.000 0.452 180 E N 0.593 120.847 120.200 0.090 0.000 2.249 180 E HA 0.590 4.947 4.350 0.012 0.000 0.263 180 E C -1.090 175.585 176.600 0.126 0.000 0.950 180 E CA -0.919 55.529 56.400 0.080 0.000 0.827 180 E CB 1.947 31.671 29.700 0.041 0.000 1.220 180 E HN 0.701 nan 8.360 nan 0.000 0.411 181 S N 1.086 116.842 115.700 0.093 0.000 2.519 181 S HA 0.305 4.782 4.470 0.012 0.000 0.309 181 S C -1.104 173.562 174.600 0.111 0.000 1.100 181 S CA -0.729 57.532 58.200 0.102 0.000 1.059 181 S CB 0.683 63.917 63.200 0.056 0.000 1.008 181 S HN 0.397 nan 8.310 nan 0.000 0.478 182 K N 5.183 125.682 120.400 0.166 0.000 2.324 182 K HA 0.586 4.913 4.320 0.012 0.000 0.253 182 K C -1.538 175.162 176.600 0.166 0.000 0.932 182 K CA -0.702 55.687 56.287 0.171 0.000 0.799 182 K CB 1.069 33.713 32.500 0.240 0.000 1.154 182 K HN 0.636 nan 8.250 nan 0.000 0.425 183 L N 2.267 123.600 121.223 0.183 0.000 2.354 183 L HA 0.327 4.674 4.340 0.012 0.000 0.269 183 L C -0.920 176.091 176.870 0.235 0.000 1.005 183 L CA -0.893 54.036 54.840 0.149 0.000 0.819 183 L CB 2.047 44.174 42.059 0.114 0.000 1.311 183 L HN 0.697 nan 8.230 nan 0.000 0.423 184 D N 1.642 122.100 120.400 0.098 0.000 2.460 184 D HA 0.236 4.883 4.640 0.012 0.000 0.232 184 D C -1.151 175.053 176.300 -0.160 0.000 1.079 184 D CA -0.146 53.918 54.000 0.106 0.000 0.864 184 D CB 0.405 41.335 40.800 0.217 0.000 1.048 184 D HN 0.085 nan 8.370 nan 0.000 0.523 185 Y N 1.799 122.012 120.300 -0.146 0.000 2.313 185 Y HA 0.337 4.894 4.550 0.012 0.000 0.332 185 Y C 0.706 176.481 175.900 -0.208 0.000 1.071 185 Y CA -0.192 57.795 58.100 -0.189 0.000 1.169 185 Y CB 1.204 39.641 38.460 -0.039 0.000 1.192 185 Y HN 0.170 nan 8.280 nan 0.000 0.487 186 Q N 3.196 122.891 119.800 -0.175 0.000 2.330 186 Q HA 0.477 4.824 4.340 0.012 0.000 0.269 186 Q C -1.683 174.343 176.000 0.043 0.000 1.022 186 Q CA -1.137 54.529 55.803 -0.228 0.000 0.796 186 Q CB 2.544 31.096 28.738 -0.309 0.000 1.271 186 Q HN 0.442 nan 8.270 nan 0.000 0.450 187 L N 3.105 124.349 121.223 0.035 0.000 2.319 187 L HA 0.436 4.783 4.340 0.012 0.000 0.281 187 L C -1.081 175.744 176.870 -0.076 0.000 1.005 187 L CA -0.181 54.704 54.840 0.075 0.000 0.828 187 L CB 1.179 43.203 42.059 -0.058 0.000 1.227 187 L HN 0.497 nan 8.230 nan 0.000 0.415 188 R N 6.387 126.869 120.500 -0.029 0.000 2.346 188 R HA 0.677 5.024 4.340 0.012 0.000 0.311 188 R C -0.863 175.431 176.300 -0.010 0.000 0.983 188 R CA -0.572 55.508 56.100 -0.033 0.000 0.880 188 R CB 1.541 31.836 30.300 -0.008 0.000 1.100 188 R HN 0.788 nan 8.270 nan 0.000 0.453 189 I N -1.323 119.250 120.570 0.005 0.000 2.619 189 I HA 0.454 4.631 4.170 0.012 0.000 0.292 189 I C -0.566 175.721 176.117 0.282 0.000 1.100 189 I CA -0.763 60.606 61.300 0.115 0.000 1.043 189 I CB 2.521 40.520 38.000 -0.001 0.000 1.239 189 I HN 0.199 nan 8.210 nan 0.000 0.420 190 S N 3.706 119.591 115.700 0.308 0.000 2.489 190 S HA 0.516 4.994 4.470 0.012 0.000 0.291 190 S C -0.200 174.534 174.600 0.223 0.000 1.151 190 S CA -0.637 57.717 58.200 0.257 0.000 1.082 190 S CB 1.502 64.792 63.200 0.151 0.000 1.019 190 S HN 0.724 nan 8.310 nan 0.000 0.492 191 R N 1.963 122.409 120.500 -0.090 0.000 2.543 191 R HA 0.118 4.465 4.340 0.012 0.000 0.277 191 R C -0.368 175.711 176.300 -0.367 0.000 1.074 191 R CA 0.069 55.724 56.100 -0.742 0.000 1.076 191 R CB 0.287 30.015 30.300 -0.953 0.000 0.993 191 R HN 0.572 nan 8.270 nan 0.000 0.459 192 Q N 4.093 123.597 119.800 -0.495 0.000 2.472 192 Q HA 0.048 4.395 4.340 0.012 0.000 0.227 192 Q C -0.426 175.281 176.000 -0.488 0.000 1.156 192 Q CA -0.212 55.397 55.803 -0.322 0.000 0.924 192 Q CB 0.390 28.976 28.738 -0.254 0.000 1.354 192 Q HN 0.745 nan 8.270 nan 0.000 0.525 193 Y N 0.191 120.209 120.300 -0.471 0.000 2.517 193 Y HA -0.016 4.541 4.550 0.012 0.000 0.281 193 Y C 1.409 177.087 175.900 -0.370 0.000 1.125 193 Y CA -0.324 57.360 58.100 -0.694 0.000 1.283 193 Y CB -0.371 37.745 38.460 -0.573 0.000 1.042 193 Y HN 0.556 nan 8.280 nan 0.000 0.547 194 F N 2.894 122.322 119.950 -0.870 0.000 2.048 194 F HA -0.389 4.145 4.527 0.012 0.000 0.296 194 F C 2.655 178.319 175.800 -0.227 0.000 1.109 194 F CA 3.064 60.746 58.000 -0.531 0.000 1.214 194 F CB -0.855 37.890 39.000 -0.425 0.000 0.963 194 F HN 0.203 nan 8.300 nan 0.000 0.491 195 S N -0.841 114.841 115.700 -0.030 0.000 2.442 195 S HA -0.242 4.235 4.470 0.012 0.000 0.236 195 S C 1.792 176.423 174.600 0.051 0.000 1.007 195 S CA 1.094 59.300 58.200 0.010 0.000 0.965 195 S CB -1.281 62.049 63.200 0.216 0.000 0.773 195 S HN 0.526 nan 8.310 nan 0.000 0.504 196 Y N 1.453 121.618 120.300 -0.224 0.000 2.571 196 Y HA 0.273 4.830 4.550 0.012 0.000 0.294 196 Y C 1.911 177.688 175.900 -0.206 0.000 1.141 196 Y CA -0.953 57.026 58.100 -0.201 0.000 1.308 196 Y CB -0.877 37.426 38.460 -0.262 0.000 1.002 196 Y HN 0.347 nan 8.280 nan 0.000 0.551 197 I N 0.428 120.926 120.570 -0.121 0.000 2.188 197 I HA -0.136 4.042 4.170 0.012 0.000 0.237 197 I C -0.455 175.525 176.117 -0.229 0.000 1.073 197 I CA 0.703 61.898 61.300 -0.175 0.000 1.359 197 I CB -1.407 36.453 38.000 -0.233 0.000 1.083 197 I HN -0.007 nan 8.210 nan 0.000 0.412 198 P HA -0.056 nan 4.420 nan 0.000 0.226 198 P C 0.556 177.779 177.300 -0.128 0.000 1.153 198 P CA 1.458 64.439 63.100 -0.198 0.000 0.777 198 P CB -0.067 31.518 31.700 -0.193 0.000 0.794 199 N N -2.251 116.383 118.700 -0.109 0.000 2.348 199 N HA 0.110 4.857 4.740 0.012 0.000 0.183 199 N C 1.072 176.567 175.510 -0.025 0.000 1.094 199 N CA 0.347 53.379 53.050 -0.031 0.000 0.885 199 N CB 0.432 38.917 38.487 -0.004 0.000 1.065 199 N HN -0.008 nan 8.380 nan 0.000 0.472 200 I N -0.279 120.212 120.570 -0.131 0.000 3.669 200 I HA 0.130 4.307 4.170 0.012 0.000 0.255 200 I C 1.579 177.481 176.117 -0.358 0.000 1.144 200 I CA 0.226 61.400 61.300 -0.210 0.000 1.447 200 I CB -0.724 37.195 38.000 -0.136 0.000 1.622 200 I HN -0.106 nan 8.210 nan 0.000 0.435 201 I N 1.880 122.313 120.570 -0.228 0.000 2.099 201 I HA -0.259 3.918 4.170 0.012 0.000 0.239 201 I C 2.766 178.656 176.117 -0.379 0.000 1.066 201 I CA 1.736 62.904 61.300 -0.220 0.000 1.324 201 I CB -1.151 36.805 38.000 -0.075 0.000 1.037 201 I HN 0.181 nan 8.210 nan 0.000 0.401 202 L N 0.581 121.549 121.223 -0.426 0.000 1.970 202 L HA -0.173 4.174 4.340 0.012 0.000 0.212 202 L C 0.006 176.305 176.870 -0.952 0.000 1.071 202 L CA 1.903 56.310 54.840 -0.722 0.000 0.751 202 L CB -2.338 39.335 42.059 -0.644 0.000 0.889 202 L HN 0.157 nan 8.230 nan 0.000 0.432 203 P HA -0.226 nan 4.420 nan 0.000 0.217 203 P C 1.787 178.673 177.300 -0.691 0.000 1.148 203 P CA 1.672 64.442 63.100 -0.549 0.000 0.828 203 P CB -0.020 31.429 31.700 -0.419 0.000 0.783 204 M N -1.480 117.606 119.600 -0.856 0.000 2.156 204 M HA -0.107 4.380 4.480 0.012 0.000 0.264 204 M C 1.825 177.816 176.300 -0.514 0.000 1.067 204 M CA 1.692 56.572 55.300 -0.699 0.000 1.131 204 M CB -0.499 31.754 32.600 -0.579 0.000 1.368 204 M HN -0.143 nan 8.290 nan 0.000 0.416 205 L N -0.613 120.235 121.223 -0.625 0.000 2.017 205 L HA -0.206 4.141 4.340 0.012 0.000 0.208 205 L C 2.283 178.498 176.870 -1.091 0.000 1.073 205 L CA 1.537 55.856 54.840 -0.867 0.000 0.745 205 L CB -0.868 40.744 42.059 -0.745 0.000 0.894 205 L HN 0.316 nan 8.230 nan 0.000 0.432 206 F N 0.781 120.308 119.950 -0.705 0.000 2.043 206 F HA -0.343 4.191 4.527 0.013 0.000 0.297 206 F C 2.583 178.127 175.800 -0.426 0.000 1.118 206 F CA 1.483 59.195 58.000 -0.481 0.000 1.202 206 F CB -0.576 38.282 39.000 -0.236 0.000 0.965 206 F HN 0.117 nan 8.300 nan 0.000 0.482 207 I N -0.791 119.708 120.570 -0.117 0.000 2.399 207 I HA -0.257 3.920 4.170 0.012 0.000 0.254 207 I C 2.182 178.162 176.117 -0.230 0.000 1.146 207 I CA 1.275 62.521 61.300 -0.090 0.000 1.412 207 I CB -0.607 37.407 38.000 0.024 0.000 1.076 207 I HN 0.178 nan 8.210 nan 0.000 0.432 208 L N 0.280 121.203 121.223 -0.500 0.000 2.072 208 L HA -0.027 4.320 4.340 0.012 0.000 0.205 208 L C 2.168 178.399 176.870 -1.064 0.000 1.079 208 L CA 1.744 56.071 54.840 -0.856 0.000 0.752 208 L CB -0.576 40.871 42.059 -1.019 0.000 0.906 208 L HN 0.099 nan 8.230 nan 0.000 0.436 209 F N 0.127 119.593 119.950 -0.806 0.000 2.074 209 F HA -0.091 4.442 4.527 0.011 0.000 0.293 209 F C 2.464 177.978 175.800 -0.476 0.000 1.116 209 F CA 1.001 58.558 58.000 -0.737 0.000 1.212 209 F CB -1.332 37.547 39.000 -0.202 0.000 0.998 209 F HN -0.017 nan 8.300 nan 0.000 0.471 210 I N 0.219 120.737 120.570 -0.086 0.000 2.143 210 I HA -0.439 3.738 4.170 0.012 0.000 0.245 210 I C 2.714 178.761 176.117 -0.118 0.000 1.068 210 I CA 1.902 63.157 61.300 -0.074 0.000 1.326 210 I CB -1.057 36.907 38.000 -0.061 0.000 1.028 210 I HN 0.266 nan 8.210 nan 0.000 0.412 211 S N 1.827 117.375 115.700 -0.254 0.000 2.381 211 S HA -0.236 4.241 4.470 0.012 0.000 0.230 211 S C 1.389 175.887 174.600 -0.169 0.000 1.052 211 S CA 2.122 60.167 58.200 -0.259 0.000 1.068 211 S CB -0.589 62.263 63.200 -0.579 0.000 0.918 211 S HN 0.682 nan 8.310 nan 0.000 0.448 212 W N 2.039 123.199 121.300 -0.232 0.000 3.067 212 W HA 0.502 5.168 4.660 0.010 0.000 0.417 212 W C 1.240 177.638 176.519 -0.203 0.000 1.029 212 W CA -0.086 56.951 57.345 -0.514 0.000 1.992 212 W CB -1.564 27.568 29.460 -0.547 0.000 1.122 212 W HN 0.275 nan 8.180 nan 0.000 0.681 213 T N -2.392 112.319 114.554 0.262 0.000 3.051 213 T HA 0.043 4.400 4.350 0.012 0.000 0.269 213 T C 1.767 176.645 174.700 0.297 0.000 1.127 213 T CA 1.216 63.501 62.100 0.309 0.000 1.107 213 T CB -0.325 68.607 68.868 0.106 0.000 0.898 213 T HN 0.238 nan 8.240 nan 0.000 0.517 214 A N 0.395 123.252 122.820 0.061 0.000 2.248 214 A HA 0.279 4.606 4.320 0.012 0.000 0.210 214 A C 1.620 179.298 177.584 0.157 0.000 1.174 214 A CA 0.261 52.324 52.037 0.043 0.000 0.750 214 A CB -1.184 17.783 19.000 -0.055 0.000 0.780 214 A HN 0.705 nan 8.150 nan 0.000 0.478 215 F N -2.797 117.280 119.950 0.212 0.000 2.797 215 F HA 0.038 4.571 4.527 0.011 0.000 0.302 215 F C 1.266 176.873 175.800 -0.323 0.000 1.130 215 F CA -0.396 57.515 58.000 -0.149 0.000 1.387 215 F CB 0.241 38.980 39.000 -0.435 0.000 1.107 215 F HN 0.451 nan 8.300 nan 0.000 0.577 216 W N -0.294 121.101 121.300 0.159 0.000 2.499 216 W HA 0.257 4.923 4.660 0.009 0.000 0.362 216 W C 0.503 177.064 176.519 0.070 0.000 0.945 216 W CA -0.035 57.364 57.345 0.091 0.000 1.721 216 W CB 0.336 29.838 29.460 0.070 0.000 1.156 216 W HN -0.257 nan 8.180 nan 0.000 0.547 217 S N -0.159 115.692 115.700 0.252 0.000 2.704 217 S HA 0.526 5.003 4.470 0.012 0.000 0.305 217 S C 0.410 175.092 174.600 0.136 0.000 1.107 217 S CA 0.120 58.422 58.200 0.170 0.000 0.993 217 S CB 2.319 65.605 63.200 0.144 0.000 1.110 217 S HN -0.065 nan 8.310 nan 0.000 0.534 218 T N 0.469 115.096 114.554 0.122 0.000 3.080 218 T HA 0.242 4.599 4.350 0.012 0.000 0.280 218 T C -0.200 174.591 174.700 0.151 0.000 0.926 218 T CA 0.304 62.477 62.100 0.121 0.000 0.883 218 T CB -0.404 68.515 68.868 0.085 0.000 1.194 218 T HN 0.679 nan 8.240 nan 0.000 0.541 219 S N 1.659 117.441 115.700 0.137 0.000 2.411 219 S HA 0.299 4.776 4.470 0.012 0.000 0.304 219 S C 0.786 175.483 174.600 0.160 0.000 1.098 219 S CA -0.735 57.552 58.200 0.146 0.000 1.068 219 S CB 0.385 63.644 63.200 0.098 0.000 1.032 219 S HN 0.346 nan 8.310 nan 0.000 0.511 220 Y N 3.367 123.700 120.300 0.055 0.000 2.102 220 Y HA -0.294 4.261 4.550 0.008 0.000 0.280 220 Y C 2.056 177.934 175.900 -0.036 0.000 1.178 220 Y CA 2.501 60.580 58.100 -0.035 0.000 1.146 220 Y CB -0.345 37.952 38.460 -0.271 0.000 0.968 220 Y HN 0.751 nan 8.280 nan 0.000 0.504 221 D N -0.265 120.166 120.400 0.050 0.000 2.149 221 D HA -0.167 4.480 4.640 0.012 0.000 0.198 221 D C 1.842 178.108 176.300 -0.057 0.000 0.990 221 D CA 1.498 55.482 54.000 -0.026 0.000 0.839 221 D CB -0.284 40.540 40.800 0.040 0.000 0.948 221 D HN 0.444 nan 8.370 nan 0.000 0.460 222 A N -0.492 122.319 122.820 -0.016 0.000 2.275 222 A HA 0.081 4.408 4.320 0.012 0.000 0.212 222 A C 1.713 179.282 177.584 -0.025 0.000 1.201 222 A CA 0.053 52.082 52.037 -0.012 0.000 0.843 222 A CB 0.025 19.036 19.000 0.018 0.000 0.873 222 A HN 0.085 nan 8.150 nan 0.000 0.492 223 N N -0.223 118.444 118.700 -0.055 0.000 2.409 223 N HA -0.044 4.704 4.740 0.012 0.000 0.174 223 N C 1.850 177.283 175.510 -0.128 0.000 1.037 223 N CA 1.506 54.522 53.050 -0.056 0.000 0.898 223 N CB 0.232 38.719 38.487 -0.001 0.000 1.010 223 N HN 0.448 nan 8.380 nan 0.000 0.445 224 V N -1.323 118.445 119.914 -0.244 0.000 2.302 224 V HA -0.031 4.096 4.120 0.012 0.000 0.243 224 V C 1.947 177.975 176.094 -0.110 0.000 1.036 224 V CA 1.637 63.798 62.300 -0.231 0.000 1.020 224 V CB -1.379 30.220 31.823 -0.373 0.000 0.657 224 V HN 0.032 nan 8.190 nan 0.000 0.453 225 T N 1.594 116.092 114.554 -0.094 0.000 2.778 225 T HA -0.169 4.188 4.350 0.012 0.000 0.269 225 T C 1.677 176.361 174.700 -0.027 0.000 1.050 225 T CA 2.316 64.388 62.100 -0.046 0.000 1.137 225 T CB -0.450 68.398 68.868 -0.033 0.000 0.860 225 T HN 0.448 nan 8.240 nan 0.000 0.468 226 L N 1.062 122.267 121.223 -0.030 0.000 1.995 226 L HA 0.121 4.469 4.340 0.012 0.000 0.206 226 L C 2.519 179.391 176.870 0.002 0.000 1.098 226 L CA 1.396 56.229 54.840 -0.013 0.000 0.762 226 L CB -1.110 40.942 42.059 -0.012 0.000 0.900 226 L HN 0.039 nan 8.230 nan 0.000 0.441 227 V N -0.587 119.325 119.914 -0.003 0.000 2.317 227 V HA -0.310 3.817 4.120 0.012 0.000 0.251 227 V C 2.601 178.760 176.094 0.109 0.000 1.065 227 V CA 1.799 64.123 62.300 0.041 0.000 1.049 227 V CB -0.700 31.143 31.823 0.033 0.000 0.651 227 V HN 0.416 nan 8.190 nan 0.000 0.450 228 V N -0.618 119.327 119.914 0.052 0.000 2.323 228 V HA -0.209 3.918 4.120 0.012 0.000 0.244 228 V C 2.576 178.696 176.094 0.043 0.000 1.041 228 V CA 2.276 64.608 62.300 0.054 0.000 1.025 228 V CB -0.195 31.637 31.823 0.015 0.000 0.656 228 V HN 0.588 nan 8.190 nan 0.000 0.451 229 S N 0.271 115.987 115.700 0.026 0.000 2.365 229 S HA -0.257 4.220 4.470 0.012 0.000 0.225 229 S C 2.120 176.742 174.600 0.038 0.000 1.039 229 S CA 2.194 60.407 58.200 0.021 0.000 1.033 229 S CB -0.591 62.616 63.200 0.011 0.000 0.887 229 S HN 0.897 nan 8.310 nan 0.000 0.447 230 T N 1.300 115.900 114.554 0.078 0.000 2.746 230 T HA -0.084 4.273 4.350 0.012 0.000 0.267 230 T C 1.760 176.517 174.700 0.096 0.000 1.039 230 T CA 1.264 63.445 62.100 0.134 0.000 1.142 230 T CB -0.674 68.303 68.868 0.181 0.000 0.866 230 T HN 0.232 nan 8.240 nan 0.000 0.444 231 L N 1.217 122.458 121.223 0.030 0.000 2.012 231 L HA 0.045 4.393 4.340 0.012 0.000 0.210 231 L C 2.396 179.127 176.870 -0.232 0.000 1.073 231 L CA 1.331 55.916 54.840 -0.426 0.000 0.748 231 L CB -0.953 40.995 42.059 -0.185 0.000 0.891 231 L HN 0.330 nan 8.230 nan 0.000 0.431 232 I N -0.163 120.362 120.570 -0.076 0.000 2.087 232 I HA -0.427 3.750 4.170 0.012 0.000 0.240 232 I C 2.592 178.683 176.117 -0.043 0.000 1.054 232 I CA 1.757 63.032 61.300 -0.041 0.000 1.311 232 I CB -0.691 37.297 38.000 -0.019 0.000 1.024 232 I HN 0.448 nan 8.210 nan 0.000 0.402 233 A N -0.557 122.255 122.820 -0.014 0.000 1.986 233 A HA -0.317 4.010 4.320 0.012 0.000 0.220 233 A C 2.270 179.915 177.584 0.101 0.000 1.171 233 A CA 1.992 54.044 52.037 0.026 0.000 0.640 233 A CB -1.169 17.888 19.000 0.096 0.000 0.811 233 A HN 0.623 nan 8.150 nan 0.000 0.451 234 H N -0.184 118.832 119.070 -0.089 0.000 2.423 234 H HA -0.038 4.525 4.556 0.012 0.000 0.297 234 H C 1.878 177.140 175.328 -0.109 0.000 1.075 234 H CA 1.694 57.656 56.048 -0.142 0.000 1.342 234 H CB -0.046 29.383 29.762 -0.555 0.000 1.395 234 H HN 0.516 nan 8.280 nan 0.000 0.530 235 I N 0.760 121.263 120.570 -0.112 0.000 2.315 235 I HA -0.211 3.966 4.170 0.012 0.000 0.248 235 I C 2.988 179.042 176.117 -0.105 0.000 1.117 235 I CA 0.859 62.125 61.300 -0.057 0.000 1.404 235 I CB -0.445 37.568 38.000 0.022 0.000 1.071 235 I HN 0.226 nan 8.210 nan 0.000 0.419 236 A N 0.882 123.615 122.820 -0.145 0.000 1.940 236 A HA -0.204 4.123 4.320 0.012 0.000 0.219 236 A C 2.092 179.460 177.584 -0.360 0.000 1.176 236 A CA 1.674 53.554 52.037 -0.262 0.000 0.631 236 A CB -0.890 17.899 19.000 -0.351 0.000 0.814 236 A HN 0.361 nan 8.150 nan 0.000 0.446 237 F N -0.596 119.237 119.950 -0.195 0.000 2.149 237 F HA -0.046 4.488 4.527 0.011 0.000 0.294 237 F C 2.222 177.874 175.800 -0.247 0.000 1.095 237 F CA 1.249 59.116 58.000 -0.222 0.000 1.276 237 F CB -0.529 38.320 39.000 -0.252 0.000 1.023 237 F HN 0.305 nan 8.300 nan 0.000 0.480 238 N N 1.088 119.692 118.700 -0.159 0.000 2.037 238 N HA -0.236 4.511 4.740 0.012 0.000 0.196 238 N C 1.783 177.256 175.510 -0.060 0.000 1.034 238 N CA 1.940 54.916 53.050 -0.123 0.000 0.861 238 N CB -0.318 38.148 38.487 -0.035 0.000 1.039 238 N HN 0.208 nan 8.380 nan 0.000 0.427 239 I N -0.328 120.199 120.570 -0.070 0.000 2.179 239 I HA -0.226 3.951 4.170 0.012 0.000 0.242 239 I C 2.142 178.202 176.117 -0.095 0.000 1.088 239 I CA 0.552 61.806 61.300 -0.076 0.000 1.357 239 I CB -0.337 37.615 38.000 -0.080 0.000 1.051 239 I HN 0.289 nan 8.210 nan 0.000 0.409 240 L N 0.625 121.777 121.223 -0.118 0.000 2.021 240 L HA -0.238 4.109 4.340 0.012 0.000 0.215 240 L C 2.361 179.173 176.870 -0.096 0.000 1.074 240 L CA 1.965 56.734 54.840 -0.118 0.000 0.760 240 L CB -0.597 41.376 42.059 -0.144 0.000 0.889 240 L HN -0.008 nan 8.230 nan 0.000 0.433 241 V N -0.301 119.567 119.914 -0.077 0.000 2.323 241 V HA -0.260 3.867 4.120 0.012 0.000 0.244 241 V C 2.486 178.495 176.094 -0.141 0.000 1.041 241 V CA 1.819 64.065 62.300 -0.090 0.000 1.025 241 V CB -0.651 31.144 31.823 -0.047 0.000 0.656 241 V HN 0.634 nan 8.190 nan 0.000 0.451 242 E N -0.503 119.623 120.200 -0.124 0.000 2.501 242 E HA -0.193 4.164 4.350 0.012 0.000 0.203 242 E C 1.849 178.357 176.600 -0.153 0.000 1.072 242 E CA 1.309 57.622 56.400 -0.145 0.000 0.885 242 E CB 0.052 29.693 29.700 -0.098 0.000 0.813 242 E HN 0.630 nan 8.360 nan 0.000 0.556 243 T N 0.941 115.413 114.554 -0.137 0.000 2.755 243 T HA -0.037 4.320 4.350 0.012 0.000 0.251 243 T C 0.890 175.509 174.700 -0.136 0.000 1.044 243 T CA 0.717 62.744 62.100 -0.121 0.000 1.154 243 T CB -0.070 68.740 68.868 -0.096 0.000 0.866 243 T HN 0.214 nan 8.240 nan 0.000 0.416 244 N N 2.293 120.912 118.700 -0.134 0.000 2.926 244 N HA 0.203 4.950 4.740 0.012 0.000 0.284 244 N C -0.961 174.407 175.510 -0.236 0.000 1.303 244 N CA 0.227 53.208 53.050 -0.116 0.000 1.062 244 N CB -0.065 38.394 38.487 -0.046 0.000 1.389 244 N HN 0.162 nan 8.380 nan 0.000 0.538 245 L N 1.025 122.059 121.223 -0.316 0.000 2.795 245 L HA 0.289 4.636 4.340 0.012 0.000 0.260 245 L C -2.455 174.159 176.870 -0.426 0.000 0.935 245 L CA -1.641 52.866 54.840 -0.554 0.000 0.985 245 L CB 2.213 43.876 42.059 -0.661 0.000 1.433 245 L HN -0.018 nan 8.230 nan 0.000 0.447 246 P HA 0.120 nan 4.420 nan 0.000 0.271 246 P C -0.749 176.407 177.300 -0.241 0.000 1.233 246 P CA -0.400 62.555 63.100 -0.241 0.000 0.789 246 P CB 0.523 32.156 31.700 -0.112 0.000 0.951 247 K N 1.226 121.532 120.400 -0.157 0.000 2.243 247 K HA 0.105 4.432 4.320 0.012 0.000 0.232 247 K C 0.366 176.861 176.600 -0.176 0.000 1.237 247 K CA 0.169 56.361 56.287 -0.158 0.000 1.161 247 K CB -1.605 30.831 32.500 -0.107 0.000 1.505 247 K HN 0.517 nan 8.250 nan 0.000 0.271 248 T N 0.029 114.409 114.554 -0.290 0.000 2.923 248 T HA 0.018 4.375 4.350 0.012 0.000 0.304 248 T C -1.118 173.347 174.700 -0.392 0.000 1.044 248 T CA -0.922 60.869 62.100 -0.515 0.000 1.141 248 T CB 0.402 68.602 68.868 -1.114 0.000 1.023 248 T HN 0.262 nan 8.240 nan 0.000 0.533 249 P HA 0.155 nan 4.420 nan 0.000 0.253 249 P C -0.490 176.831 177.300 0.035 0.000 1.260 249 P CA 0.047 63.122 63.100 -0.041 0.000 0.800 249 P CB -0.348 31.396 31.700 0.074 0.000 1.162 250 Y N -3.030 117.299 120.300 0.048 0.000 2.669 250 Y HA 0.749 5.306 4.550 0.012 0.000 0.335 250 Y C -0.343 175.609 175.900 0.087 0.000 1.116 250 Y CA -2.360 55.778 58.100 0.062 0.000 1.081 250 Y CB 0.478 38.989 38.460 0.086 0.000 1.297 250 Y HN -0.336 nan 8.280 nan 0.000 0.484 251 M N 2.734 122.573 119.600 0.398 0.000 2.108 251 M HA 0.303 4.790 4.480 0.012 0.000 0.354 251 M C -0.236 176.389 176.300 0.542 0.000 1.229 251 M CA -0.164 55.331 55.300 0.324 0.000 1.081 251 M CB 0.826 33.587 32.600 0.268 0.000 1.606 251 M HN 0.815 nan 8.290 nan 0.000 0.467 252 T N 4.370 119.120 114.554 0.327 0.000 2.832 252 T HA 0.129 4.486 4.350 0.012 0.000 0.296 252 T C 0.855 175.635 174.700 0.133 0.000 0.968 252 T CA -0.124 62.171 62.100 0.324 0.000 1.107 252 T CB 0.197 69.163 68.868 0.163 0.000 0.916 252 T HN 0.691 nan 8.240 nan 0.000 0.517 253 Y N 4.267 124.372 120.300 -0.325 0.000 2.002 253 Y HA -0.224 4.333 4.550 0.012 0.000 0.268 253 Y C 2.652 178.418 175.900 -0.224 0.000 1.177 253 Y CA 2.788 60.285 58.100 -1.006 0.000 1.111 253 Y CB -1.027 36.947 38.460 -0.810 0.000 0.952 253 Y HN 0.751 nan 8.280 nan 0.000 0.491 254 T N -0.281 114.241 114.554 -0.054 0.000 2.778 254 T HA -0.192 4.165 4.350 0.012 0.000 0.269 254 T C 1.760 176.431 174.700 -0.049 0.000 1.050 254 T CA 1.648 63.719 62.100 -0.047 0.000 1.137 254 T CB -0.985 68.054 68.868 0.285 0.000 0.860 254 T HN 0.644 nan 8.240 nan 0.000 0.468 255 G N -0.337 108.468 108.800 0.009 0.000 2.712 255 G HA2 0.249 4.217 3.960 0.012 0.000 0.212 255 G HA3 0.249 4.217 3.960 0.012 0.000 0.212 255 G C 1.608 176.574 174.900 0.109 0.000 1.142 255 G CA 0.775 45.907 45.100 0.054 0.000 0.789 255 G HN 0.564 nan 8.290 nan 0.000 0.535 256 A N 1.765 124.616 122.820 0.051 0.000 1.832 256 A HA 0.041 4.368 4.320 0.012 0.000 0.214 256 A C 2.365 180.054 177.584 0.174 0.000 1.200 256 A CA 1.398 53.534 52.037 0.164 0.000 0.610 256 A CB -0.558 18.579 19.000 0.229 0.000 0.842 256 A HN 0.656 nan 8.150 nan 0.000 0.444 257 I N -1.979 118.559 120.570 -0.052 0.000 2.361 257 I HA -0.139 4.038 4.170 0.012 0.000 0.251 257 I C 2.152 178.339 176.117 0.116 0.000 1.133 257 I CA 1.846 63.129 61.300 -0.029 0.000 1.413 257 I CB -0.230 37.647 38.000 -0.205 0.000 1.073 257 I HN 0.311 nan 8.210 nan 0.000 0.424 258 I N -0.024 120.629 120.570 0.138 0.000 2.756 258 I HA -0.218 3.959 4.170 0.012 0.000 0.262 258 I C 1.989 178.381 176.117 0.459 0.000 1.225 258 I CA 1.173 62.619 61.300 0.244 0.000 1.472 258 I CB 0.012 38.097 38.000 0.141 0.000 1.094 258 I HN 0.444 nan 8.210 nan 0.000 0.454 259 F N -0.250 119.871 119.950 0.286 0.000 2.553 259 F HA 0.073 4.607 4.527 0.013 0.000 0.282 259 F C 2.061 178.075 175.800 0.357 0.000 1.089 259 F CA 0.382 58.618 58.000 0.394 0.000 1.411 259 F CB -0.131 39.001 39.000 0.219 0.000 1.125 259 F HN -0.111 nan 8.300 nan 0.000 0.610 260 M N 0.713 120.516 119.600 0.338 0.000 2.089 260 M HA -0.249 4.238 4.480 0.012 0.000 0.257 260 M C 1.945 178.392 176.300 0.245 0.000 1.071 260 M CA 1.944 57.392 55.300 0.246 0.000 1.096 260 M CB -0.453 32.282 32.600 0.225 0.000 1.330 260 M HN 0.240 nan 8.290 nan 0.000 0.403 261 I N 0.110 120.799 120.570 0.199 0.000 2.113 261 I HA -0.359 3.818 4.170 0.012 0.000 0.242 261 I C 2.268 178.472 176.117 0.144 0.000 1.064 261 I CA 1.985 63.355 61.300 0.116 0.000 1.320 261 I CB -1.870 36.046 38.000 -0.139 0.000 1.028 261 I HN 0.358 nan 8.210 nan 0.000 0.406 262 Y N 0.397 120.675 120.300 -0.036 0.000 2.228 262 Y HA -0.269 4.288 4.550 0.012 0.000 0.285 262 Y C 2.397 178.340 175.900 0.072 0.000 1.178 262 Y CA 1.126 59.194 58.100 -0.052 0.000 1.202 262 Y CB -0.493 37.849 38.460 -0.197 0.000 0.974 262 Y HN 0.121 nan 8.280 nan 0.000 0.527 263 L N -1.903 119.441 121.223 0.201 0.000 2.056 263 L HA -0.172 4.175 4.340 0.012 0.000 0.207 263 L C 1.947 178.930 176.870 0.189 0.000 1.078 263 L CA 1.512 56.459 54.840 0.179 0.000 0.749 263 L CB -1.423 40.694 42.059 0.098 0.000 0.901 263 L HN 0.131 nan 8.230 nan 0.000 0.433 264 F N -2.225 117.766 119.950 0.070 0.000 2.451 264 F HA -0.176 4.358 4.527 0.011 0.000 0.299 264 F C 2.114 177.892 175.800 -0.037 0.000 1.101 264 F CA 0.808 58.784 58.000 -0.040 0.000 1.436 264 F CB -0.711 38.323 39.000 0.055 0.000 1.074 264 F HN 0.067 nan 8.300 nan 0.000 0.553 265 Y N -2.577 117.820 120.300 0.161 0.000 2.365 265 Y HA -0.104 4.453 4.550 0.011 0.000 0.293 265 Y C 2.218 178.244 175.900 0.210 0.000 1.119 265 Y CA 0.697 58.869 58.100 0.120 0.000 1.203 265 Y CB -0.430 38.036 38.460 0.010 0.000 1.026 265 Y HN 0.013 nan 8.280 nan 0.000 0.549 266 F N 0.081 120.150 119.950 0.198 0.000 2.074 266 F HA -0.153 4.382 4.527 0.013 0.000 0.293 266 F C 2.514 178.388 175.800 0.123 0.000 1.116 266 F CA 1.463 59.547 58.000 0.140 0.000 1.212 266 F CB -0.977 38.078 39.000 0.092 0.000 0.998 266 F HN -0.108 nan 8.300 nan 0.000 0.471 267 V N -0.017 119.944 119.914 0.078 0.000 2.407 267 V HA -0.152 3.975 4.120 0.012 0.000 0.248 267 V C 2.390 178.638 176.094 0.256 0.000 1.055 267 V CA 1.660 63.976 62.300 0.026 0.000 1.049 267 V CB -1.920 29.875 31.823 -0.046 0.000 0.662 267 V HN 0.383 nan 8.190 nan 0.000 0.455 268 A N 0.563 123.603 122.820 0.367 0.000 1.881 268 A HA -0.212 4.116 4.320 0.012 0.000 0.219 268 A C 2.476 180.267 177.584 0.345 0.000 1.215 268 A CA 3.127 55.536 52.037 0.620 0.000 0.648 268 A CB -1.360 17.887 19.000 0.411 0.000 0.832 268 A HN 0.552 nan 8.150 nan 0.000 0.455 269 V N 0.582 120.605 119.914 0.181 0.000 2.231 269 V HA -0.315 3.812 4.120 0.012 0.000 0.248 269 V C 2.480 178.614 176.094 0.066 0.000 1.054 269 V CA 2.093 64.450 62.300 0.096 0.000 1.015 269 V CB -0.721 31.125 31.823 0.040 0.000 0.638 269 V HN 0.561 nan 8.190 nan 0.000 0.444 270 I N -0.081 120.455 120.570 -0.057 0.000 2.091 270 I HA -0.319 3.858 4.170 0.012 0.000 0.240 270 I C 2.600 178.758 176.117 0.068 0.000 1.046 270 I CA 2.174 63.437 61.300 -0.063 0.000 1.306 270 I CB -1.510 36.411 38.000 -0.132 0.000 1.018 270 I HN 0.506 nan 8.210 nan 0.000 0.404 271 E N 1.316 121.601 120.200 0.142 0.000 2.021 271 E HA -0.227 4.131 4.350 0.012 0.000 0.200 271 E C 2.302 179.014 176.600 0.187 0.000 1.015 271 E CA 2.854 59.338 56.400 0.140 0.000 0.824 271 E CB -0.394 29.387 29.700 0.135 0.000 0.762 271 E HN 0.400 nan 8.360 nan 0.000 0.454 272 V N -0.393 119.677 119.914 0.260 0.000 2.380 272 V HA -0.242 3.886 4.120 0.012 0.000 0.251 272 V C 2.354 178.668 176.094 0.366 0.000 1.063 272 V CA 2.618 65.087 62.300 0.283 0.000 1.055 272 V CB -1.477 30.476 31.823 0.217 0.000 0.657 272 V HN 0.152 nan 8.190 nan 0.000 0.455 273 T N 0.196 114.948 114.554 0.330 0.000 2.746 273 T HA -0.097 4.260 4.350 0.012 0.000 0.267 273 T C 1.926 176.745 174.700 0.199 0.000 1.039 273 T CA 1.872 64.168 62.100 0.326 0.000 1.142 273 T CB -0.214 68.773 68.868 0.199 0.000 0.866 273 T HN 0.407 nan 8.240 nan 0.000 0.444 274 V N 1.715 121.720 119.914 0.151 0.000 2.302 274 V HA -0.097 4.031 4.120 0.012 0.000 0.243 274 V C 2.558 178.722 176.094 0.116 0.000 1.036 274 V CA 1.437 63.810 62.300 0.121 0.000 1.020 274 V CB -0.614 31.249 31.823 0.066 0.000 0.657 274 V HN 0.473 nan 8.190 nan 0.000 0.453 275 Q N -0.502 119.358 119.800 0.100 0.000 2.585 275 Q HA -0.286 4.061 4.340 0.012 0.000 0.219 275 Q C 1.732 177.799 176.000 0.111 0.000 0.984 275 Q CA 2.039 57.887 55.803 0.074 0.000 0.915 275 Q CB -0.175 28.605 28.738 0.069 0.000 0.967 275 Q HN 0.883 nan 8.270 nan 0.000 0.530 276 H N -1.541 117.548 119.070 0.032 0.000 2.430 276 H HA 0.017 4.578 4.556 0.008 0.000 0.297 276 H C 1.387 176.687 175.328 -0.046 0.000 1.016 276 H CA 0.649 56.666 56.048 -0.051 0.000 1.294 276 H CB -0.293 29.321 29.762 -0.246 0.000 1.465 276 H HN 0.257 nan 8.280 nan 0.000 0.547 277 Y N 0.616 120.867 120.300 -0.081 0.000 2.274 277 Y HA -0.161 4.396 4.550 0.012 0.000 0.290 277 Y C 1.842 177.663 175.900 -0.132 0.000 1.145 277 Y CA 1.330 59.361 58.100 -0.115 0.000 1.203 277 Y CB 0.050 38.485 38.460 -0.043 0.000 0.984 277 Y HN 0.204 nan 8.280 nan 0.000 0.533 278 L N 0.248 121.441 121.223 -0.051 0.000 2.007 278 L HA -0.228 4.119 4.340 0.012 0.000 0.205 278 L C 2.511 179.274 176.870 -0.179 0.000 1.073 278 L CA 1.744 56.514 54.840 -0.116 0.000 0.744 278 L CB -0.668 41.363 42.059 -0.047 0.000 0.898 278 L HN 0.108 nan 8.230 nan 0.000 0.435 279 K N 0.473 120.775 120.400 -0.164 0.000 2.360 279 K HA -0.160 4.167 4.320 0.012 0.000 0.201 279 K C 1.606 178.061 176.600 -0.242 0.000 1.046 279 K CA 1.692 57.876 56.287 -0.172 0.000 0.940 279 K CB 0.131 32.553 32.500 -0.130 0.000 0.748 279 K HN 0.399 nan 8.250 nan 0.000 0.465 280 V N -2.870 116.835 119.914 -0.348 0.000 3.523 280 V HA 0.142 4.269 4.120 0.012 0.000 0.255 280 V C 0.962 176.869 176.094 -0.312 0.000 1.226 280 V CA 0.224 62.319 62.300 -0.341 0.000 1.092 280 V CB 0.217 31.784 31.823 -0.427 0.000 0.817 280 V HN 0.090 nan 8.190 nan 0.000 0.458 281 E N 1.675 121.649 120.200 -0.376 0.000 2.322 281 E HA 0.161 4.518 4.350 0.012 0.000 0.195 281 E C 0.358 176.834 176.600 -0.208 0.000 1.198 281 E CA 0.309 56.505 56.400 -0.341 0.000 1.132 281 E CB -0.247 29.185 29.700 -0.447 0.000 1.213 281 E HN 0.619 nan 8.360 nan 0.000 0.450 282 S N 1.190 116.786 115.700 -0.174 0.000 3.317 282 S HA -0.241 4.236 4.470 0.012 0.000 0.358 282 S C 0.463 175.000 174.600 -0.106 0.000 0.945 282 S CA 0.871 58.997 58.200 -0.123 0.000 1.279 282 S CB -0.882 62.258 63.200 -0.099 0.000 0.905 282 S HN 0.537 nan 8.310 nan 0.000 0.507 283 Q N -0.902 118.830 119.800 -0.112 0.000 2.706 283 Q HA 0.202 4.549 4.340 0.012 0.000 0.335 283 Q C -2.384 173.567 176.000 -0.082 0.000 0.796 283 Q CA -1.370 54.380 55.803 -0.089 0.000 1.046 283 Q CB 0.739 29.423 28.738 -0.090 0.000 1.448 283 Q HN 0.231 nan 8.270 nan 0.000 0.385 284 P HA -0.067 nan 4.420 nan 0.000 0.226 284 P C 1.066 178.329 177.300 -0.062 0.000 1.153 284 P CA 1.160 64.218 63.100 -0.069 0.000 0.777 284 P CB 0.208 31.872 31.700 -0.061 0.000 0.794 285 A N 0.064 122.849 122.820 -0.059 0.000 1.929 285 A HA -0.313 4.015 4.320 0.012 0.000 0.221 285 A C 2.396 179.943 177.584 -0.061 0.000 1.211 285 A CA 2.452 54.456 52.037 -0.055 0.000 0.657 285 A CB -1.054 17.916 19.000 -0.050 0.000 0.827 285 A HN 0.069 nan 8.150 nan 0.000 0.462 286 R N -1.196 119.267 120.500 -0.062 0.000 2.064 286 R HA 0.278 4.625 4.340 0.012 0.000 0.221 286 R C 2.448 178.704 176.300 -0.074 0.000 1.136 286 R CA 1.493 57.555 56.100 -0.065 0.000 0.980 286 R CB -0.969 29.298 30.300 -0.055 0.000 0.876 286 R HN 0.405 nan 8.270 nan 0.000 0.437 287 A N 0.592 123.371 122.820 -0.068 0.000 1.881 287 A HA -0.220 4.107 4.320 0.012 0.000 0.219 287 A C 2.124 179.657 177.584 -0.085 0.000 1.215 287 A CA 2.305 54.303 52.037 -0.066 0.000 0.648 287 A CB -1.286 17.680 19.000 -0.056 0.000 0.832 287 A HN 0.449 nan 8.150 nan 0.000 0.455 288 A N -1.330 121.440 122.820 -0.083 0.000 2.252 288 A HA 0.282 4.609 4.320 0.012 0.000 0.207 288 A C 2.041 179.551 177.584 -0.123 0.000 1.194 288 A CA 1.401 53.379 52.037 -0.100 0.000 0.809 288 A CB -0.529 18.426 19.000 -0.076 0.000 0.814 288 A HN 0.571 nan 8.150 nan 0.000 0.482 289 S N -0.573 115.055 115.700 -0.119 0.000 2.427 289 S HA 0.048 4.525 4.470 0.012 0.000 0.224 289 S C 1.815 176.310 174.600 -0.175 0.000 1.047 289 S CA 0.606 58.727 58.200 -0.131 0.000 0.953 289 S CB -0.333 62.806 63.200 -0.102 0.000 0.824 289 S HN 0.486 nan 8.310 nan 0.000 0.502 290 I N 1.702 122.169 120.570 -0.171 0.000 2.060 290 I HA -0.200 3.977 4.170 0.012 0.000 0.233 290 I C 2.533 178.446 176.117 -0.340 0.000 1.054 290 I CA 1.834 62.999 61.300 -0.224 0.000 1.318 290 I CB -1.160 36.741 38.000 -0.166 0.000 1.054 290 I HN 0.345 nan 8.210 nan 0.000 0.395 291 T N 0.624 114.996 114.554 -0.303 0.000 2.684 291 T HA -0.289 4.068 4.350 0.012 0.000 0.267 291 T C 2.026 176.423 174.700 -0.504 0.000 1.032 291 T CA 1.331 63.198 62.100 -0.388 0.000 1.155 291 T CB -0.441 68.303 68.868 -0.206 0.000 0.857 291 T HN 0.201 nan 8.240 nan 0.000 0.457 292 R N 1.038 121.313 120.500 -0.374 0.000 2.103 292 R HA -0.013 4.334 4.340 0.012 0.000 0.242 292 R C 2.642 178.698 176.300 -0.408 0.000 1.142 292 R CA 1.894 57.778 56.100 -0.360 0.000 0.960 292 R CB -0.980 29.180 30.300 -0.232 0.000 0.858 292 R HN 0.546 nan 8.270 nan 0.000 0.439 293 A N -0.649 121.929 122.820 -0.404 0.000 1.911 293 A HA 0.008 4.335 4.320 0.012 0.000 0.212 293 A C 2.278 179.514 177.584 -0.580 0.000 1.189 293 A CA 1.007 52.811 52.037 -0.389 0.000 0.639 293 A CB -0.376 18.451 19.000 -0.289 0.000 0.839 293 A HN 0.280 nan 8.150 nan 0.000 0.449 294 S N 0.679 115.881 115.700 -0.831 0.000 2.393 294 S HA -0.286 4.191 4.470 0.012 0.000 0.234 294 S C 1.904 175.633 174.600 -1.453 0.000 1.064 294 S CA 2.030 59.351 58.200 -1.465 0.000 1.088 294 S CB -0.523 61.454 63.200 -2.038 0.000 0.939 294 S HN 0.797 nan 8.310 nan 0.000 0.448 295 R N 0.103 119.928 120.500 -1.124 0.000 2.357 295 R HA 0.135 4.482 4.340 0.012 0.000 0.202 295 R C 1.214 177.304 176.300 -0.350 0.000 1.047 295 R CA 0.680 56.334 56.100 -0.745 0.000 1.034 295 R CB -0.160 29.341 30.300 -1.332 0.000 0.875 295 R HN 0.334 nan 8.270 nan 0.000 0.473 296 I N 0.204 120.548 120.570 -0.378 0.000 3.673 296 I HA 0.171 4.348 4.170 0.012 0.000 0.281 296 I C 2.205 178.229 176.117 -0.155 0.000 1.182 296 I CA 0.674 61.859 61.300 -0.192 0.000 1.391 296 I CB -0.587 37.323 38.000 -0.149 0.000 1.383 296 I HN 0.194 nan 8.210 nan 0.000 0.456 297 A N 1.152 123.843 122.820 -0.215 0.000 1.865 297 A HA -0.217 4.111 4.320 0.012 0.000 0.217 297 A C 2.306 179.983 177.584 0.155 0.000 1.191 297 A CA 1.634 53.639 52.037 -0.053 0.000 0.623 297 A CB -1.171 17.774 19.000 -0.091 0.000 0.826 297 A HN 0.350 nan 8.150 nan 0.000 0.444 298 F N 0.092 119.915 119.950 -0.211 0.000 2.046 298 F HA -0.157 4.377 4.527 0.012 0.000 0.297 298 F C -0.099 175.686 175.800 -0.025 0.000 1.123 298 F CA 1.375 59.293 58.000 -0.137 0.000 1.199 298 F CB -1.407 37.360 39.000 -0.387 0.000 0.972 298 F HN 0.214 nan 8.300 nan 0.000 0.474 299 P HA -0.149 nan 4.420 nan 0.000 0.215 299 P C 1.733 179.194 177.300 0.268 0.000 1.153 299 P CA 1.263 64.421 63.100 0.098 0.000 0.853 299 P CB -0.055 31.632 31.700 -0.021 0.000 0.788 300 V N -0.155 119.869 119.914 0.184 0.000 2.216 300 V HA -0.219 3.908 4.120 0.012 0.000 0.243 300 V C 2.457 178.712 176.094 0.267 0.000 1.044 300 V CA 2.090 64.501 62.300 0.185 0.000 0.995 300 V CB -1.459 30.429 31.823 0.109 0.000 0.633 300 V HN -0.083 nan 8.190 nan 0.000 0.446 301 V N -0.372 119.722 119.914 0.300 0.000 2.527 301 V HA -0.326 3.802 4.120 0.012 0.000 0.255 301 V C 2.068 178.488 176.094 0.544 0.000 1.081 301 V CA 2.499 65.009 62.300 0.350 0.000 1.092 301 V CB -1.037 30.960 31.823 0.291 0.000 0.673 301 V HN 0.521 nan 8.190 nan 0.000 0.470 302 F N 0.729 120.982 119.950 0.505 0.000 2.009 302 F HA -0.115 4.420 4.527 0.013 0.000 0.293 302 F C 2.150 178.028 175.800 0.130 0.000 1.156 302 F CA 1.900 60.010 58.000 0.182 0.000 1.168 302 F CB -0.585 38.466 39.000 0.086 0.000 0.981 302 F HN 0.115 nan 8.300 nan 0.000 0.475 303 L N 0.217 121.631 121.223 0.320 0.000 2.197 303 L HA -0.212 4.135 4.340 0.012 0.000 0.215 303 L C 1.958 178.867 176.870 0.066 0.000 1.095 303 L CA 1.601 56.533 54.840 0.155 0.000 0.764 303 L CB -1.014 41.181 42.059 0.226 0.000 0.897 303 L HN 0.371 nan 8.230 nan 0.000 0.436 304 L N -0.493 120.798 121.223 0.112 0.000 2.007 304 L HA -0.003 4.344 4.340 0.012 0.000 0.205 304 L C 2.610 179.519 176.870 0.064 0.000 1.073 304 L CA 1.927 56.820 54.840 0.089 0.000 0.744 304 L CB -0.980 41.150 42.059 0.119 0.000 0.898 304 L HN 0.274 nan 8.230 nan 0.000 0.435 305 A N -0.679 122.190 122.820 0.082 0.000 1.948 305 A HA -0.291 4.036 4.320 0.012 0.000 0.220 305 A C 2.100 179.680 177.584 -0.006 0.000 1.177 305 A CA 2.349 54.430 52.037 0.072 0.000 0.636 305 A CB -1.014 18.075 19.000 0.149 0.000 0.815 305 A HN 0.612 nan 8.150 nan 0.000 0.449 306 N N -0.708 117.899 118.700 -0.155 0.000 2.244 306 N HA -0.035 4.712 4.740 0.012 0.000 0.183 306 N C 1.479 177.005 175.510 0.026 0.000 1.016 306 N CA 1.233 54.199 53.050 -0.140 0.000 0.866 306 N CB -0.273 38.020 38.487 -0.322 0.000 0.980 306 N HN 0.522 nan 8.380 nan 0.000 0.430 307 I N 0.370 120.961 120.570 0.034 0.000 2.202 307 I HA -0.230 3.947 4.170 0.012 0.000 0.242 307 I C 1.563 177.771 176.117 0.152 0.000 1.091 307 I CA 0.626 61.974 61.300 0.081 0.000 1.368 307 I CB -0.130 37.897 38.000 0.045 0.000 1.058 307 I HN 0.141 nan 8.210 nan 0.000 0.410 308 I N -0.120 120.524 120.570 0.124 0.000 2.118 308 I HA -0.311 3.867 4.170 0.012 0.000 0.241 308 I C 2.483 178.772 176.117 0.286 0.000 1.070 308 I CA 1.735 63.140 61.300 0.174 0.000 1.327 308 I CB -1.404 36.673 38.000 0.129 0.000 1.034 308 I HN 0.203 nan 8.210 nan 0.000 0.405 309 L N 0.948 122.328 121.223 0.261 0.000 1.948 309 L HA -0.135 4.212 4.340 0.012 0.000 0.212 309 L C 2.700 179.894 176.870 0.539 0.000 1.074 309 L CA 2.386 57.457 54.840 0.385 0.000 0.753 309 L CB -1.179 41.072 42.059 0.318 0.000 0.888 309 L HN 0.266 nan 8.230 nan 0.000 0.432 310 A N -0.856 122.237 122.820 0.455 0.000 1.909 310 A HA -0.386 3.941 4.320 0.012 0.000 0.221 310 A C 2.328 180.111 177.584 0.332 0.000 1.223 310 A CA 2.659 54.902 52.037 0.344 0.000 0.658 310 A CB -1.493 17.558 19.000 0.086 0.000 0.831 310 A HN 0.562 nan 8.150 nan 0.000 0.462 311 F N -0.045 120.012 119.950 0.178 0.000 2.075 311 F HA -0.142 4.392 4.527 0.012 0.000 0.297 311 F C 1.865 177.798 175.800 0.222 0.000 1.113 311 F CA 1.904 60.003 58.000 0.165 0.000 1.218 311 F CB -0.487 38.581 39.000 0.112 0.000 0.984 311 F HN 0.194 nan 8.300 nan 0.000 0.472 312 L N -0.320 121.078 121.223 0.292 0.000 2.151 312 L HA -0.265 4.082 4.340 0.012 0.000 0.215 312 L C 1.749 178.567 176.870 -0.088 0.000 1.084 312 L CA 1.917 56.790 54.840 0.055 0.000 0.764 312 L CB -1.104 41.012 42.059 0.094 0.000 0.891 312 L HN 0.267 nan 8.230 nan 0.000 0.435 313 F N -2.639 117.396 119.950 0.141 0.000 2.202 313 F HA -0.012 4.522 4.527 0.012 0.000 0.279 313 F C 1.989 177.809 175.800 0.033 0.000 1.077 313 F CA 1.019 59.108 58.000 0.149 0.000 1.193 313 F CB -0.517 38.695 39.000 0.352 0.000 1.090 313 F HN -0.113 nan 8.300 nan 0.000 0.516 314 F N 0.185 120.165 119.950 0.050 0.000 2.206 314 F HA 0.052 4.587 4.527 0.012 0.000 0.298 314 F C 2.533 178.256 175.800 -0.128 0.000 1.090 314 F CA 1.081 59.036 58.000 -0.075 0.000 1.323 314 F CB -1.528 37.365 39.000 -0.178 0.000 1.028 314 F HN -0.027 nan 8.300 nan 0.000 0.492 315 G N -1.665 107.108 108.800 -0.045 0.000 2.776 315 G HA2 -0.034 3.933 3.960 0.012 0.000 0.209 315 G HA3 -0.034 3.933 3.960 0.012 0.000 0.209 315 G C 0.093 174.761 174.900 -0.386 0.000 1.145 315 G CA 0.185 45.095 45.100 -0.316 0.000 0.791 315 G HN 0.273 nan 8.290 nan 0.000 0.530 316 F N 0.000 119.720 119.950 -0.383 0.000 2.286 316 F HA 0.000 4.534 4.527 0.012 0.000 0.279 316 F CA 0.000 57.834 58.000 -0.276 0.000 1.383 316 F CB 0.000 38.828 39.000 -0.287 0.000 1.145 316 F HN 0.000 nan 8.300 nan 0.000 0.574