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_B 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 0.000 177.216 177.300 -0.139 0.000 1.155 7 P CA 0.000 63.149 63.100 0.081 0.000 0.800 7 P CB 0.000 31.757 31.700 0.095 0.000 0.726 8 P HA 0.218 nan 4.420 nan 0.000 0.274 8 P C -2.400 174.352 177.300 -0.913 0.000 1.231 8 P CA -1.552 60.645 63.100 -1.506 0.000 0.790 8 P CB -0.263 30.893 31.700 -0.906 0.000 0.951 9 P HA 0.212 nan 4.420 nan 0.000 0.276 9 P C 0.066 177.165 177.300 -0.336 0.000 1.264 9 P CA -0.119 62.706 63.100 -0.458 0.000 0.769 9 P CB 0.042 31.564 31.700 -0.296 0.000 0.840 10 I N 2.799 123.239 120.570 -0.217 0.000 2.800 10 I HA 0.033 4.210 4.170 0.012 0.000 0.309 10 I C 1.507 177.558 176.117 -0.109 0.000 1.182 10 I CA -0.100 61.108 61.300 -0.153 0.000 1.794 10 I CB -0.762 37.174 38.000 -0.107 0.000 1.548 10 I HN 0.333 nan 8.210 nan 0.000 0.850 11 A N 4.556 127.307 122.820 -0.115 0.000 2.261 11 A HA 0.131 4.458 4.320 0.012 0.000 0.275 11 A C 1.023 178.576 177.584 -0.051 0.000 1.246 11 A CA 0.094 52.091 52.037 -0.067 0.000 0.810 11 A CB 0.226 19.189 19.000 -0.061 0.000 1.168 11 A HN 0.638 nan 8.150 nan 0.000 0.506 12 D N -1.654 118.727 120.400 -0.032 0.000 2.479 12 D HA 0.219 4.866 4.640 0.012 0.000 0.216 12 D C 0.168 176.454 176.300 -0.023 0.000 1.110 12 D CA 0.392 54.377 54.000 -0.027 0.000 0.841 12 D CB 0.631 41.420 40.800 -0.018 0.000 1.040 12 D HN 0.454 nan 8.370 nan 0.000 0.505 13 E N -0.457 119.730 120.200 -0.022 0.000 2.368 13 E HA 0.364 4.721 4.350 0.012 0.000 0.257 13 E C -2.613 173.976 176.600 -0.018 0.000 1.022 13 E CA -1.701 54.688 56.400 -0.018 0.000 0.886 13 E CB 0.210 29.904 29.700 -0.010 0.000 1.740 13 E HN -0.286 nan 8.360 nan 0.000 0.456 14 P HA 0.001 nan 4.420 nan 0.000 0.258 14 P C -0.338 176.963 177.300 0.003 0.000 1.172 14 P CA 0.088 63.184 63.100 -0.007 0.000 0.762 14 P CB 0.017 31.717 31.700 -0.000 0.000 0.764 15 L N 4.850 126.071 121.223 -0.002 0.000 2.385 15 L HA 0.182 4.530 4.340 0.012 0.000 0.281 15 L C 0.190 177.093 176.870 0.055 0.000 1.106 15 L CA 0.662 55.515 54.840 0.022 0.000 0.856 15 L CB -0.152 41.900 42.059 -0.012 0.000 1.186 15 L HN 0.207 nan 8.230 nan 0.000 0.453 16 T N 4.739 119.339 114.554 0.077 0.000 2.851 16 T HA 0.413 4.770 4.350 0.012 0.000 0.298 16 T C -0.417 174.371 174.700 0.147 0.000 0.977 16 T CA -0.198 61.956 62.100 0.089 0.000 1.126 16 T CB 0.447 69.360 68.868 0.075 0.000 0.916 16 T HN 0.419 nan 8.240 nan 0.000 0.529 17 V N 6.297 126.290 119.914 0.132 0.000 2.448 17 V HA 0.385 4.512 4.120 0.012 0.000 0.295 17 V C 0.022 176.210 176.094 0.156 0.000 1.025 17 V CA -1.067 61.342 62.300 0.182 0.000 0.859 17 V CB 1.770 33.654 31.823 0.103 0.000 0.988 17 V HN 0.782 nan 8.190 nan 0.000 0.431 18 N N 3.513 122.328 118.700 0.193 0.000 2.527 18 N HA 0.290 5.037 4.740 0.012 0.000 0.236 18 N C 0.244 175.852 175.510 0.164 0.000 0.999 18 N CA -0.164 52.978 53.050 0.153 0.000 0.935 18 N CB 1.861 40.427 38.487 0.132 0.000 1.132 18 N HN 0.840 nan 8.380 nan 0.000 0.511 19 T N -1.017 113.632 114.554 0.158 0.000 2.824 19 T HA 0.770 5.127 4.350 0.012 0.000 0.277 19 T C 0.615 175.453 174.700 0.229 0.000 0.975 19 T CA -0.819 61.388 62.100 0.179 0.000 0.966 19 T CB 1.784 70.763 68.868 0.185 0.000 1.054 19 T HN 0.427 nan 8.240 nan 0.000 0.533 20 G N 0.336 109.268 108.800 0.220 0.000 2.174 20 G HA2 0.442 4.409 3.960 0.012 0.000 0.312 20 G HA3 0.442 4.409 3.960 0.012 0.000 0.312 20 G C -1.263 173.752 174.900 0.191 0.000 1.663 20 G CA -0.999 44.257 45.100 0.260 0.000 0.920 20 G HN 0.862 nan 8.290 nan 0.000 0.664 21 I N 1.733 122.381 120.570 0.130 0.000 2.377 21 I HA 0.395 4.572 4.170 0.012 0.000 0.293 21 I C -0.881 175.541 176.117 0.509 0.000 0.987 21 I CA -1.051 60.411 61.300 0.270 0.000 1.185 21 I CB 2.125 40.187 38.000 0.104 0.000 1.341 21 I HN 0.565 nan 8.210 nan 0.000 0.455 22 Y N 7.148 127.671 120.300 0.372 0.000 2.686 22 Y HA 0.462 5.019 4.550 0.012 0.000 0.331 22 Y C -0.385 175.568 175.900 0.088 0.000 0.996 22 Y CA -0.725 57.542 58.100 0.278 0.000 1.293 22 Y CB 0.658 39.313 38.460 0.325 0.000 1.092 22 Y HN 0.396 nan 8.280 nan 0.000 0.524 23 L N 6.936 128.016 121.223 -0.237 0.000 2.601 23 L HA -0.049 4.298 4.340 0.012 0.000 0.277 23 L C 0.665 177.346 176.870 -0.315 0.000 1.219 23 L CA 0.859 55.505 54.840 -0.323 0.000 0.915 23 L CB 0.382 42.155 42.059 -0.477 0.000 1.160 23 L HN 0.763 nan 8.230 nan 0.000 0.494 24 I N 0.412 120.867 120.570 -0.191 0.000 3.443 24 I HA 0.155 4.332 4.170 0.012 0.000 0.277 24 I C 0.603 176.659 176.117 -0.102 0.000 1.169 24 I CA 0.379 61.600 61.300 -0.132 0.000 1.419 24 I CB 0.404 38.281 38.000 -0.205 0.000 1.331 24 I HN 0.521 nan 8.210 nan 0.000 0.458 25 E N -0.154 119.995 120.200 -0.085 0.000 2.288 25 E HA 0.508 4.865 4.350 0.012 0.000 0.268 25 E C -1.761 174.926 176.600 0.144 0.000 0.885 25 E CA -0.590 55.812 56.400 0.002 0.000 0.767 25 E CB 2.568 32.222 29.700 -0.077 0.000 1.220 25 E HN 0.022 nan 8.360 nan 0.000 0.427 26 C N 4.477 123.938 119.300 0.268 0.000 2.642 26 C HA 0.824 5.291 4.460 0.012 0.000 0.344 26 C C -1.690 173.527 174.990 0.377 0.000 1.110 26 C CA -0.432 58.748 59.018 0.270 0.000 1.298 26 C CB -0.681 27.094 27.740 0.060 0.000 1.827 26 C HN 0.716 nan 8.230 nan 0.000 0.467 27 Y N 0.629 120.940 120.300 0.018 0.000 2.871 27 Y HA 0.608 5.165 4.550 0.012 0.000 0.331 27 Y C 0.434 176.341 175.900 0.011 0.000 1.378 27 Y CA -0.538 57.548 58.100 -0.023 0.000 1.079 27 Y CB 0.355 38.794 38.460 -0.036 0.000 1.441 27 Y HN 0.402 nan 8.280 nan 0.000 0.446 28 S N 0.707 116.458 115.700 0.085 0.000 3.410 28 S HA -0.239 4.239 4.470 0.012 0.000 0.369 28 S C -0.379 174.224 174.600 0.005 0.000 0.961 28 S CA 0.828 59.044 58.200 0.027 0.000 1.248 28 S CB -1.393 61.815 63.200 0.013 0.000 0.914 28 S HN 0.702 nan 8.310 nan 0.000 0.497 29 L N 1.778 123.015 121.223 0.023 0.000 2.462 29 L HA 0.222 4.569 4.340 0.012 0.000 0.272 29 L C 0.301 177.238 176.870 0.112 0.000 1.166 29 L CA 0.449 55.301 54.840 0.020 0.000 0.880 29 L CB 0.512 42.452 42.059 -0.197 0.000 1.142 29 L HN 0.220 nan 8.230 nan 0.000 0.473 30 D N 3.526 123.997 120.400 0.120 0.000 2.446 30 D HA 0.105 4.753 4.640 0.012 0.000 0.251 30 D C 0.101 176.519 176.300 0.196 0.000 1.137 30 D CA -0.360 53.723 54.000 0.139 0.000 0.890 30 D CB 1.181 42.032 40.800 0.086 0.000 1.071 30 D HN 0.687 nan 8.370 nan 0.000 0.528 31 D N 1.776 122.344 120.400 0.279 0.000 2.149 31 D HA -0.170 4.477 4.640 0.012 0.000 0.198 31 D C 1.897 178.355 176.300 0.263 0.000 0.990 31 D CA 0.937 55.186 54.000 0.414 0.000 0.839 31 D CB 0.496 41.574 40.800 0.462 0.000 0.948 31 D HN 0.220 nan 8.370 nan 0.000 0.460 32 K N 0.314 120.778 120.400 0.107 0.000 2.026 32 K HA 0.008 4.335 4.320 0.012 0.000 0.208 32 K C 1.959 178.600 176.600 0.068 0.000 1.048 32 K CA 1.167 57.468 56.287 0.025 0.000 0.929 32 K CB -0.276 32.221 32.500 -0.005 0.000 0.713 32 K HN 0.155 nan 8.250 nan 0.000 0.439 33 A N 0.651 123.522 122.820 0.085 0.000 2.178 33 A HA -0.011 4.316 4.320 0.012 0.000 0.211 33 A C -0.145 177.501 177.584 0.103 0.000 1.157 33 A CA 0.222 52.303 52.037 0.072 0.000 0.780 33 A CB -0.011 19.017 19.000 0.047 0.000 0.828 33 A HN 0.415 nan 8.150 nan 0.000 0.476 34 E N 0.557 120.851 120.200 0.156 0.000 2.246 34 E HA -0.165 4.193 4.350 0.012 0.000 0.211 34 E C -0.016 176.662 176.600 0.130 0.000 1.278 34 E CA 0.765 57.265 56.400 0.166 0.000 0.694 34 E CB -2.480 27.319 29.700 0.166 0.000 1.166 34 E HN 0.821 nan 8.360 nan 0.000 0.370 35 T N -1.810 112.820 114.554 0.126 0.000 2.841 35 T HA 0.828 5.185 4.350 0.012 0.000 0.296 35 T C -0.725 174.080 174.700 0.175 0.000 1.166 35 T CA -0.838 61.323 62.100 0.101 0.000 1.007 35 T CB 2.260 71.127 68.868 -0.000 0.000 1.253 35 T HN 0.436 nan 8.240 nan 0.000 0.511 36 F N -1.495 118.382 119.950 -0.122 0.000 2.678 36 F HA 0.890 5.424 4.527 0.012 0.000 0.308 36 F C -1.461 174.171 175.800 -0.281 0.000 1.118 36 F CA -1.375 56.502 58.000 -0.205 0.000 0.959 36 F CB 1.048 39.912 39.000 -0.227 0.000 1.305 36 F HN 0.586 nan 8.300 nan 0.000 0.443 37 K N 1.556 121.677 120.400 -0.466 0.000 2.143 37 K HA 0.768 5.095 4.320 0.012 0.000 0.272 37 K C -1.271 174.887 176.600 -0.737 0.000 1.001 37 K CA -0.770 55.020 56.287 -0.829 0.000 0.915 37 K CB 1.788 33.413 32.500 -1.459 0.000 1.047 37 K HN 0.737 nan 8.250 nan 0.000 0.458 38 V N 2.507 122.117 119.914 -0.506 0.000 2.971 38 V HA 0.563 4.690 4.120 0.012 0.000 0.309 38 V C -1.844 174.120 176.094 -0.217 0.000 1.130 38 V CA -0.686 61.487 62.300 -0.212 0.000 0.964 38 V CB 2.365 34.138 31.823 -0.085 0.000 1.029 38 V HN 0.847 nan 8.190 nan 0.000 0.427 39 N N 4.029 122.631 118.700 -0.163 0.000 2.549 39 N HA 0.835 5.582 4.740 0.012 0.000 0.281 39 N C -0.806 174.453 175.510 -0.417 0.000 1.084 39 N CA 0.460 53.313 53.050 -0.328 0.000 0.862 39 N CB 1.758 40.186 38.487 -0.099 0.000 1.333 39 N HN 1.100 nan 8.380 nan 0.000 0.523 40 A N 1.814 124.197 122.820 -0.728 0.000 2.504 40 A HA 0.748 5.075 4.320 0.012 0.000 0.285 40 A C -1.466 176.115 177.584 -0.004 0.000 1.261 40 A CA -0.497 51.347 52.037 -0.321 0.000 0.741 40 A CB 0.659 19.626 19.000 -0.055 0.000 1.327 40 A HN 0.355 nan 8.150 nan 0.000 0.441 41 F N -0.087 120.037 119.950 0.290 0.000 2.385 41 F HA 0.598 5.132 4.527 0.012 0.000 0.336 41 F C 0.009 176.098 175.800 0.483 0.000 1.100 41 F CA -1.005 57.197 58.000 0.336 0.000 1.116 41 F CB 1.596 40.742 39.000 0.244 0.000 1.166 41 F HN 0.344 nan 8.300 nan 0.000 0.511 42 L N 3.327 124.928 121.223 0.630 0.000 2.322 42 L HA 0.597 4.944 4.340 0.012 0.000 0.281 42 L C -0.349 176.694 176.870 0.287 0.000 1.014 42 L CA -0.249 54.817 54.840 0.376 0.000 0.815 42 L CB 1.375 43.590 42.059 0.260 0.000 1.247 42 L HN 0.566 nan 8.230 nan 0.000 0.421 43 S N 5.726 121.572 115.700 0.242 0.000 2.513 43 S HA 0.901 5.378 4.470 0.012 0.000 0.299 43 S C -1.050 173.704 174.600 0.258 0.000 1.087 43 S CA -0.720 57.610 58.200 0.217 0.000 1.012 43 S CB 1.253 64.539 63.200 0.143 0.000 1.044 43 S HN 0.590 nan 8.310 nan 0.000 0.485 44 L N 2.024 123.448 121.223 0.336 0.000 2.422 44 L HA 0.724 5.071 4.340 0.012 0.000 0.264 44 L C -0.623 176.445 176.870 0.329 0.000 0.984 44 L CA -0.591 54.445 54.840 0.327 0.000 0.819 44 L CB 2.618 44.864 42.059 0.312 0.000 1.330 44 L HN 0.756 nan 8.230 nan 0.000 0.410 45 S N 0.889 116.784 115.700 0.325 0.000 2.540 45 S HA 0.796 5.273 4.470 0.012 0.000 0.275 45 S C -1.871 172.955 174.600 0.377 0.000 1.123 45 S CA -0.685 57.635 58.200 0.199 0.000 0.907 45 S CB 1.967 65.216 63.200 0.082 0.000 1.081 45 S HN 0.638 nan 8.310 nan 0.000 0.476 46 W N 1.488 122.831 121.300 0.072 0.000 3.275 46 W HA 0.574 5.242 4.660 0.012 0.000 0.306 46 W C -1.675 174.875 176.519 0.052 0.000 1.259 46 W CA -0.943 56.447 57.345 0.074 0.000 1.194 46 W CB 0.562 30.101 29.460 0.132 0.000 1.375 46 W HN 0.625 nan 8.180 nan 0.000 0.564 47 K N 2.629 123.132 120.400 0.172 0.000 2.262 47 K HA 0.212 4.539 4.320 0.012 0.000 0.282 47 K C -0.925 175.768 176.600 0.155 0.000 1.066 47 K CA -0.219 56.097 56.287 0.049 0.000 0.901 47 K CB 1.156 33.676 32.500 0.033 0.000 1.089 47 K HN 0.499 nan 8.250 nan 0.000 0.476 48 D N 5.114 125.554 120.400 0.067 0.000 2.514 48 D HA 0.165 4.812 4.640 0.012 0.000 0.267 48 D C 0.650 176.944 176.300 -0.010 0.000 1.165 48 D CA -0.441 53.623 54.000 0.107 0.000 0.958 48 D CB 0.503 41.438 40.800 0.224 0.000 0.992 48 D HN 0.620 nan 8.370 nan 0.000 0.506 49 R N 1.140 121.631 120.500 -0.015 0.000 2.204 49 R HA -0.203 4.144 4.340 0.012 0.000 0.253 49 R C 1.754 178.033 176.300 -0.036 0.000 1.172 49 R CA 1.182 57.265 56.100 -0.028 0.000 0.994 49 R CB -0.047 30.241 30.300 -0.019 0.000 0.874 49 R HN 0.346 nan 8.270 nan 0.000 0.462 50 R N 0.381 120.858 120.500 -0.038 0.000 2.091 50 R HA -0.075 4.272 4.340 0.012 0.000 0.238 50 R C 1.980 178.247 176.300 -0.056 0.000 1.136 50 R CA 0.967 57.045 56.100 -0.037 0.000 0.959 50 R CB -0.349 29.930 30.300 -0.036 0.000 0.856 50 R HN 0.102 nan 8.270 nan 0.000 0.437 51 L N 1.198 122.358 121.223 -0.105 0.000 2.549 51 L HA 0.062 4.409 4.340 0.012 0.000 0.229 51 L C 0.982 177.687 176.870 -0.274 0.000 1.158 51 L CA 0.555 55.276 54.840 -0.198 0.000 0.842 51 L CB -1.591 40.301 42.059 -0.278 0.000 0.952 51 L HN 0.117 nan 8.230 nan 0.000 0.452 52 A N 1.271 123.999 122.820 -0.154 0.000 2.555 52 A HA 0.274 4.601 4.320 0.012 0.000 0.233 52 A C -0.201 177.437 177.584 0.091 0.000 1.060 52 A CA 0.282 52.271 52.037 -0.080 0.000 0.759 52 A CB -0.216 18.785 19.000 0.001 0.000 0.995 52 A HN 0.284 nan 8.150 nan 0.000 0.506 53 F N 0.211 120.180 119.950 0.032 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 0.021 0.000 1.186 53 F CA -2.856 55.164 58.000 0.034 0.000 1.046 53 F CB -0.790 38.241 39.000 0.052 0.000 1.296 53 F HN 0.706 nan 8.300 nan 0.000 0.497 54 D N 5.103 125.603 120.400 0.167 0.000 2.982 54 D HA 0.003 4.650 4.640 0.012 0.000 0.222 54 D C -2.068 174.152 176.300 -0.132 0.000 1.124 54 D CA -0.411 53.604 54.000 0.026 0.000 0.810 54 D CB 0.497 41.308 40.800 0.018 0.000 1.152 54 D HN 0.343 nan 8.370 nan 0.000 0.538 55 P HA -0.123 nan 4.420 nan 0.000 0.216 55 P C 1.546 178.736 177.300 -0.183 0.000 1.156 55 P CA 0.198 63.143 63.100 -0.259 0.000 0.855 55 P CB 0.153 31.775 31.700 -0.130 0.000 0.786 56 V N 1.977 121.829 119.914 -0.104 0.000 2.287 56 V HA -0.233 3.894 4.120 0.012 0.000 0.248 56 V C 2.731 178.780 176.094 -0.076 0.000 1.053 56 V CA 1.960 64.216 62.300 -0.075 0.000 1.027 56 V CB -1.219 30.578 31.823 -0.043 0.000 0.646 56 V HN 0.091 nan 8.190 nan 0.000 0.447 57 R N -0.000 120.458 120.500 -0.069 0.000 2.189 57 R HA 0.066 4.413 4.340 0.012 0.000 0.218 57 R C 1.233 177.486 176.300 -0.078 0.000 1.074 57 R CA 0.625 56.692 56.100 -0.055 0.000 0.991 57 R CB -0.373 29.909 30.300 -0.029 0.000 0.883 57 R HN 0.507 nan 8.270 nan 0.000 0.457 58 S N -0.869 114.748 115.700 -0.137 0.000 2.721 58 S HA 0.460 4.937 4.470 0.012 0.000 0.296 58 S C 1.342 175.826 174.600 -0.193 0.000 1.093 58 S CA -0.304 57.791 58.200 -0.175 0.000 0.959 58 S CB 1.148 64.180 63.200 -0.280 0.000 1.301 58 S HN 0.226 nan 8.310 nan 0.000 0.550 59 G N 0.254 108.927 108.800 -0.211 0.000 2.575 59 G HA2 0.148 4.115 3.960 0.012 0.000 0.215 59 G HA3 0.148 4.115 3.960 0.012 0.000 0.215 59 G C 0.532 175.333 174.900 -0.164 0.000 1.262 59 G CA 1.715 46.717 45.100 -0.162 0.000 0.807 59 G HN 0.986 nan 8.290 nan 0.000 0.567 60 V N -4.208 115.581 119.914 -0.207 0.000 3.087 60 V HA 0.547 4.675 4.120 0.012 0.000 0.312 60 V C 1.347 177.352 176.094 -0.149 0.000 1.482 60 V CA -0.089 62.126 62.300 -0.142 0.000 1.015 60 V CB 0.814 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 0.407 120.874 120.500 -0.055 0.000 2.115 61 R HA 0.030 4.377 4.340 0.012 0.000 0.239 61 R C 0.666 177.028 176.300 0.103 0.000 1.133 61 R CA 2.435 58.538 56.100 0.005 0.000 0.935 61 R CB -0.588 29.724 30.300 0.021 0.000 0.853 61 R HN 1.070 nan 8.270 nan 0.000 0.433 62 V N -1.450 118.544 119.914 0.133 0.000 2.962 62 V HA 0.584 4.711 4.120 0.012 0.000 0.313 62 V C -1.006 175.242 176.094 0.257 0.000 1.099 62 V CA -1.403 61.071 62.300 0.290 0.000 0.971 62 V CB 2.189 34.102 31.823 0.149 0.000 1.028 62 V HN -0.014 nan 8.190 nan 0.000 0.430 63 K N 2.135 122.774 120.400 0.398 0.000 2.207 63 K HA 0.761 5.088 4.320 0.012 0.000 0.255 63 K C -0.206 176.398 176.600 0.007 0.000 0.941 63 K CA 0.299 56.691 56.287 0.175 0.000 0.825 63 K CB 1.830 34.532 32.500 0.336 0.000 1.119 63 K HN 1.248 nan 8.250 nan 0.000 0.430 64 T N 0.850 115.335 114.554 -0.116 0.000 2.824 64 T HA 0.522 4.879 4.350 0.012 0.000 0.280 64 T C -0.786 173.792 174.700 -0.203 0.000 0.995 64 T CA -0.440 61.618 62.100 -0.070 0.000 1.009 64 T CB 0.310 69.162 68.868 -0.027 0.000 0.955 64 T HN 0.387 nan 8.240 nan 0.000 0.452 65 Y N 0.392 120.709 120.300 0.029 0.000 2.549 65 Y HA 0.634 5.191 4.550 0.012 0.000 0.339 65 Y C 0.569 176.496 175.900 0.046 0.000 1.053 65 Y CA -1.303 56.822 58.100 0.042 0.000 1.105 65 Y CB 1.566 40.056 38.460 0.049 0.000 1.258 65 Y HN 0.642 nan 8.280 nan 0.000 0.478 66 E N 2.135 122.466 120.200 0.218 0.000 2.374 66 E HA 0.219 4.576 4.350 0.012 0.000 0.260 66 E C -1.848 174.855 176.600 0.172 0.000 1.101 66 E CA -1.923 54.569 56.400 0.152 0.000 0.907 66 E CB 0.652 30.419 29.700 0.110 0.000 1.014 66 E HN 0.251 nan 8.360 nan 0.000 0.427 67 P HA -0.185 nan 4.420 nan 0.000 0.218 67 P C 0.442 177.798 177.300 0.094 0.000 1.148 67 P CA 1.184 64.368 63.100 0.139 0.000 0.822 67 P CB 0.223 32.001 31.700 0.130 0.000 0.784 68 E N 0.082 120.333 120.200 0.086 0.000 2.077 68 E HA -0.163 4.194 4.350 0.012 0.000 0.193 68 E C 2.047 178.694 176.600 0.079 0.000 0.989 68 E CA 1.589 58.029 56.400 0.067 0.000 0.800 68 E CB -1.477 28.261 29.700 0.063 0.000 0.746 68 E HN 0.192 nan 8.360 nan 0.000 0.452 69 A N 1.955 124.841 122.820 0.110 0.000 1.858 69 A HA -0.074 4.253 4.320 0.012 0.000 0.216 69 A C 1.420 179.029 177.584 0.043 0.000 1.190 69 A CA 0.799 52.903 52.037 0.112 0.000 0.617 69 A CB -0.328 18.813 19.000 0.234 0.000 0.827 69 A HN 0.125 nan 8.150 nan 0.000 0.443 70 I N -2.126 118.459 120.570 0.024 0.000 2.532 70 I HA 0.147 4.324 4.170 0.012 0.000 0.292 70 I C 0.089 176.299 176.117 0.154 0.000 1.014 70 I CA -1.628 59.693 61.300 0.036 0.000 1.340 70 I CB 0.261 38.288 38.000 0.046 0.000 1.422 70 I HN 0.570 nan 8.210 nan 0.000 0.528 71 W N 7.240 128.558 121.300 0.030 0.000 2.303 71 W HA 0.445 5.112 4.660 0.012 0.000 0.318 71 W C -0.855 175.661 176.519 -0.005 0.000 1.362 71 W CA 0.011 57.354 57.345 -0.004 0.000 1.234 71 W CB 0.363 29.803 29.460 -0.033 0.000 1.248 71 W HN 0.276 nan 8.180 nan 0.000 0.546 72 I N 9.188 129.176 120.570 -0.969 0.000 2.533 72 I HA 0.269 4.446 4.170 0.012 0.000 0.290 72 I C -1.840 173.286 176.117 -1.652 0.000 1.056 72 I CA -2.400 58.203 61.300 -1.162 0.000 1.057 72 I CB 2.098 39.819 38.000 -0.466 0.000 1.240 72 I HN 0.278 nan 8.210 nan 0.000 0.423 73 P HA 0.170 nan 4.420 nan 0.000 0.282 73 P C -0.861 176.043 177.300 -0.661 0.000 1.262 73 P CA -0.271 62.113 63.100 -1.193 0.000 0.773 73 P CB 0.562 31.722 31.700 -0.901 0.000 0.879 74 E N 3.081 123.010 120.200 -0.451 0.000 2.238 74 E HA 0.127 4.484 4.350 0.012 0.000 0.264 74 E C 0.001 176.481 176.600 -0.200 0.000 1.136 74 E CA -0.046 56.187 56.400 -0.278 0.000 0.929 74 E CB 0.082 29.670 29.700 -0.188 0.000 1.010 74 E HN 0.335 nan 8.360 nan 0.000 0.440 75 I N 4.630 125.092 120.570 -0.180 0.000 2.307 75 I HA 0.194 4.371 4.170 0.012 0.000 0.287 75 I C 0.445 176.552 176.117 -0.018 0.000 1.054 75 I CA -0.301 60.932 61.300 -0.112 0.000 1.218 75 I CB 0.424 38.347 38.000 -0.128 0.000 1.398 75 I HN 0.342 nan 8.210 nan 0.000 0.475 76 R N 4.519 125.020 120.500 0.002 0.000 2.500 76 R HA 0.574 4.921 4.340 0.012 0.000 0.277 76 R C -0.754 175.642 176.300 0.161 0.000 1.026 76 R CA -0.596 55.561 56.100 0.096 0.000 1.058 76 R CB 1.112 31.434 30.300 0.037 0.000 1.078 76 R HN 0.136 nan 8.270 nan 0.000 0.509 77 F N -0.050 119.871 119.950 -0.049 0.000 2.378 77 F HA 0.164 4.698 4.527 0.012 0.000 0.325 77 F C 1.331 177.144 175.800 0.022 0.000 1.097 77 F CA -0.788 57.205 58.000 -0.012 0.000 1.079 77 F CB 1.007 39.986 39.000 -0.035 0.000 1.240 77 F HN 0.185 nan 8.300 nan 0.000 0.519 78 V N 0.468 120.526 119.914 0.240 0.000 2.403 78 V HA -0.080 4.047 4.120 0.012 0.000 0.239 78 V C 0.786 176.977 176.094 0.162 0.000 1.041 78 V CA 0.757 63.147 62.300 0.149 0.000 1.051 78 V CB -0.391 31.482 31.823 0.082 0.000 0.704 78 V HN 0.759 nan 8.190 nan 0.000 0.472 79 N N 1.734 120.587 118.700 0.254 0.000 2.868 79 N HA 0.251 4.998 4.740 0.012 0.000 0.252 79 N C -0.948 174.634 175.510 0.120 0.000 1.130 79 N CA 0.253 53.416 53.050 0.187 0.000 1.026 79 N CB 1.089 39.735 38.487 0.265 0.000 1.335 79 N HN 0.254 nan 8.380 nan 0.000 0.516 80 V N 0.698 120.653 119.914 0.069 0.000 3.007 80 V HA 0.223 4.350 4.120 0.012 0.000 0.311 80 V C 0.906 176.992 176.094 -0.013 0.000 1.120 80 V CA -0.783 61.520 62.300 0.006 0.000 0.980 80 V CB 2.537 34.360 31.823 -0.001 0.000 1.033 80 V HN 0.327 nan 8.190 nan 0.000 0.429 81 E N 1.514 121.688 120.200 -0.043 0.000 2.004 81 E HA 0.010 4.367 4.350 0.012 0.000 0.192 81 E C 0.180 176.761 176.600 -0.031 0.000 0.987 81 E CA 1.001 57.379 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 0.729 nan 8.360 nan 0.000 0.458 82 N N 0.407 119.082 118.700 -0.041 0.000 2.530 82 N HA 0.392 5.139 4.740 0.012 0.000 0.283 82 N C -0.182 175.302 175.510 -0.043 0.000 1.238 82 N CA -0.301 52.727 53.050 -0.035 0.000 0.971 82 N CB 0.674 39.140 38.487 -0.035 0.000 1.195 82 N HN 0.028 nan 8.380 nan 0.000 0.583 83 A N 0.583 123.381 122.820 -0.036 0.000 2.425 83 A HA 0.133 4.460 4.320 0.012 0.000 0.242 83 A C 0.745 178.284 177.584 -0.075 0.000 1.077 83 A CA -0.351 51.659 52.037 -0.045 0.000 0.781 83 A CB 0.110 19.094 19.000 -0.027 0.000 1.020 83 A HN 0.663 nan 8.150 nan 0.000 0.494 84 R N 1.553 121.976 120.500 -0.128 0.000 2.539 84 R HA 0.187 4.534 4.340 0.012 0.000 0.275 84 R C -1.642 174.627 176.300 -0.050 0.000 1.077 84 R CA -0.352 55.662 56.100 -0.143 0.000 1.097 84 R CB 0.181 30.292 30.300 -0.315 0.000 1.018 84 R HN 0.522 nan 8.270 nan 0.000 0.483 85 D N 1.398 121.786 120.400 -0.021 0.000 2.365 85 D HA 0.365 5.012 4.640 0.012 0.000 0.237 85 D C -0.624 175.711 176.300 0.058 0.000 1.190 85 D CA 0.054 54.060 54.000 0.011 0.000 0.867 85 D CB 1.355 42.154 40.800 -0.001 0.000 1.050 85 D HN 0.630 nan 8.370 nan 0.000 0.491 86 A N 2.723 125.593 122.820 0.084 0.000 2.343 86 A HA 0.505 4.832 4.320 0.012 0.000 0.316 86 A C -0.818 176.833 177.584 0.111 0.000 1.104 86 A CA -0.884 51.239 52.037 0.143 0.000 0.768 86 A CB 1.250 20.369 19.000 0.198 0.000 1.213 86 A HN 0.212 nan 8.150 nan 0.000 0.456 87 D N 1.524 121.989 120.400 0.108 0.000 2.256 87 D HA 0.407 5.055 4.640 0.012 0.000 0.240 87 D C -0.292 176.046 176.300 0.064 0.000 1.062 87 D CA -0.110 53.937 54.000 0.077 0.000 0.832 87 D CB 1.901 42.736 40.800 0.060 0.000 1.135 87 D HN 0.180 nan 8.370 nan 0.000 0.484 88 V N 3.083 123.015 119.914 0.031 0.000 2.439 88 V HA -0.008 4.119 4.120 0.012 0.000 0.271 88 V C 1.503 177.547 176.094 -0.084 0.000 1.040 88 V CA -0.058 62.206 62.300 -0.060 0.000 1.002 88 V CB 1.369 33.178 31.823 -0.022 0.000 1.000 88 V HN 0.421 nan 8.190 nan 0.000 0.477 89 V N 3.650 123.474 119.914 -0.151 0.000 2.649 89 V HA 0.076 4.203 4.120 0.012 0.000 0.248 89 V C 0.497 176.507 176.094 -0.140 0.000 1.054 89 V CA 1.670 63.896 62.300 -0.123 0.000 1.073 89 V CB 0.150 31.882 31.823 -0.152 0.000 0.699 89 V HN 1.095 nan 8.190 nan 0.000 0.463 90 D N -2.267 118.014 120.400 -0.198 0.000 2.751 90 D HA 0.333 4.980 4.640 0.012 0.000 0.236 90 D C -1.459 174.761 176.300 -0.133 0.000 1.196 90 D CA -0.363 53.555 54.000 -0.136 0.000 0.741 90 D CB 1.055 41.779 40.800 -0.126 0.000 1.474 90 D HN 0.033 nan 8.370 nan 0.000 0.452 91 I N 1.228 121.778 120.570 -0.032 0.000 2.582 91 I HA 0.541 4.718 4.170 0.012 0.000 0.292 91 I C -0.526 175.618 176.117 0.045 0.000 1.066 91 I CA -0.605 60.715 61.300 0.034 0.000 1.053 91 I CB 2.341 40.423 38.000 0.135 0.000 1.241 91 I HN 0.187 nan 8.210 nan 0.000 0.421 92 S N 4.138 119.849 115.700 0.019 0.000 2.381 92 S HA 0.280 4.757 4.470 0.012 0.000 0.193 92 S C -0.482 174.111 174.600 -0.012 0.000 1.287 92 S CA -0.467 57.745 58.200 0.020 0.000 1.199 92 S CB 1.110 64.306 63.200 -0.007 0.000 1.214 92 S HN 0.281 nan 8.310 nan 0.000 0.444 93 V N 2.738 122.670 119.914 0.031 0.000 2.529 93 V HA 0.219 4.346 4.120 0.012 0.000 0.292 93 V C 1.056 177.097 176.094 -0.089 0.000 1.028 93 V CA 0.169 62.412 62.300 -0.095 0.000 1.074 93 V CB 1.220 32.974 31.823 -0.115 0.000 0.958 93 V HN 0.728 nan 8.190 nan 0.000 0.481 94 S N 5.892 121.531 115.700 -0.102 0.000 2.641 94 S HA 0.308 4.785 4.470 0.012 0.000 0.261 94 S C -1.434 173.170 174.600 0.006 0.000 1.257 94 S CA -0.985 57.222 58.200 0.013 0.000 0.983 94 S CB 1.110 64.305 63.200 -0.008 0.000 0.990 94 S HN 0.669 nan 8.310 nan 0.000 0.572 95 P HA 0.031 nan 4.420 nan 0.000 0.227 95 P C 0.558 177.938 177.300 0.133 0.000 1.161 95 P CA 0.493 63.829 63.100 0.394 0.000 0.788 95 P CB -0.039 31.890 31.700 0.381 0.000 0.822 96 D N -0.993 119.435 120.400 0.047 0.000 2.355 96 D HA 0.031 4.678 4.640 0.012 0.000 0.218 96 D C 1.177 177.453 176.300 -0.041 0.000 1.004 96 D CA 0.797 54.805 54.000 0.013 0.000 0.880 96 D CB -0.623 40.184 40.800 0.010 0.000 0.911 96 D HN 0.199 nan 8.370 nan 0.000 0.528 97 G N -0.098 108.637 108.800 -0.109 0.000 2.141 97 G HA2 -0.207 3.760 3.960 0.012 0.000 0.195 97 G HA3 -0.207 3.760 3.960 0.012 0.000 0.195 97 G C 0.016 174.808 174.900 -0.181 0.000 1.012 97 G CA 0.030 45.034 45.100 -0.160 0.000 0.696 97 G HN 0.390 nan 8.290 nan 0.000 0.508 98 T N 0.920 115.369 114.554 -0.176 0.000 2.743 98 T HA 0.528 4.885 4.350 0.012 0.000 0.293 98 T C 0.506 175.018 174.700 -0.314 0.000 0.945 98 T CA -0.123 61.850 62.100 -0.212 0.000 1.030 98 T CB 1.542 70.343 68.868 -0.113 0.000 0.912 98 T HN 0.560 nan 8.240 nan 0.000 0.483 99 V N 5.435 125.014 119.914 -0.559 0.000 2.427 99 V HA 0.420 4.547 4.120 0.012 0.000 0.286 99 V C -0.051 175.759 176.094 -0.472 0.000 1.034 99 V CA -0.953 60.950 62.300 -0.660 0.000 0.893 99 V CB 1.670 32.725 31.823 -1.280 0.000 0.982 99 V HN 0.675 nan 8.190 nan 0.000 0.452 100 Q N 3.805 123.464 119.800 -0.236 0.000 2.431 100 Q HA 0.351 4.698 4.340 0.012 0.000 0.249 100 Q C -1.164 174.830 176.000 -0.010 0.000 1.025 100 Q CA -0.272 55.474 55.803 -0.095 0.000 0.835 100 Q CB 1.885 30.583 28.738 -0.066 0.000 1.207 100 Q HN 0.817 nan 8.270 nan 0.000 0.490 101 Y N 3.122 123.388 120.300 -0.058 0.000 2.342 101 Y HA 0.524 5.081 4.550 0.012 0.000 0.334 101 Y C -1.315 174.594 175.900 0.014 0.000 1.067 101 Y CA -1.124 56.993 58.100 0.029 0.000 1.128 101 Y CB 0.994 39.562 38.460 0.180 0.000 1.200 101 Y HN 0.498 nan 8.280 nan 0.000 0.464 102 L N 7.101 127.976 121.223 -0.580 0.000 2.491 102 L HA 0.397 4.744 4.340 0.012 0.000 0.267 102 L C -1.207 175.314 176.870 -0.583 0.000 0.971 102 L CA -0.329 54.229 54.840 -0.470 0.000 0.857 102 L CB 1.465 43.275 42.059 -0.414 0.000 1.226 102 L HN 0.816 nan 8.230 nan 0.000 0.408 103 E N 3.669 123.675 120.200 -0.322 0.000 2.259 103 E HA 0.591 4.948 4.350 0.012 0.000 0.257 103 E C -0.811 175.949 176.600 0.266 0.000 0.998 103 E CA -1.123 55.249 56.400 -0.047 0.000 0.866 103 E CB 1.619 31.412 29.700 0.154 0.000 1.220 103 E HN 0.508 nan 8.360 nan 0.000 0.415 104 R N 1.570 122.263 120.500 0.322 0.000 2.513 104 R HA 0.212 4.559 4.340 0.012 0.000 0.283 104 R C -1.226 175.222 176.300 0.247 0.000 1.535 104 R CA -0.611 55.736 56.100 0.411 0.000 1.315 104 R CB 0.159 30.684 30.300 0.374 0.000 1.163 104 R HN 0.524 nan 8.270 nan 0.000 0.573 105 F N 0.999 121.024 119.950 0.125 0.000 2.375 105 F HA 0.621 5.155 4.527 0.012 0.000 0.313 105 F C -0.089 175.699 175.800 -0.019 0.000 1.176 105 F CA -1.019 56.994 58.000 0.022 0.000 1.142 105 F CB 1.308 40.289 39.000 -0.032 0.000 1.275 105 F HN 0.195 nan 8.300 nan 0.000 0.544 106 S N 1.661 117.256 115.700 -0.174 0.000 2.673 106 S HA 0.756 5.233 4.470 0.012 0.000 0.256 106 S C -1.214 173.309 174.600 -0.129 0.000 1.141 106 S CA -0.075 57.980 58.200 -0.241 0.000 1.109 106 S CB -0.034 63.102 63.200 -0.107 0.000 1.101 106 S HN 1.355 nan 8.310 nan 0.000 0.471 107 A N 3.628 126.349 122.820 -0.164 0.000 2.384 107 A HA 0.860 5.187 4.320 0.012 0.000 0.312 107 A C -0.358 177.074 177.584 -0.253 0.000 1.113 107 A CA -1.009 50.929 52.037 -0.164 0.000 0.779 107 A CB 1.420 20.300 19.000 -0.200 0.000 1.307 107 A HN 0.855 nan 8.150 nan 0.000 0.436 108 R N 1.602 121.959 120.500 -0.238 0.000 2.229 108 R HA 0.558 4.905 4.340 0.012 0.000 0.332 108 R C -1.518 174.595 176.300 -0.311 0.000 0.989 108 R CA -0.222 55.697 56.100 -0.301 0.000 0.842 108 R CB 0.722 30.902 30.300 -0.201 0.000 1.119 108 R HN 0.484 nan 8.270 nan 0.000 0.456 109 V N 5.726 125.318 119.914 -0.536 0.000 2.532 109 V HA 0.274 4.401 4.120 0.012 0.000 0.295 109 V C -0.378 175.561 176.094 -0.258 0.000 1.041 109 V CA -0.904 61.111 62.300 -0.476 0.000 0.926 109 V CB 1.530 32.790 31.823 -0.938 0.000 0.992 109 V HN 0.588 nan 8.190 nan 0.000 0.457 110 L N 4.749 125.943 121.223 -0.048 0.000 2.426 110 L HA 0.559 4.906 4.340 0.012 0.000 0.255 110 L C -0.002 176.944 176.870 0.128 0.000 1.080 110 L CA 0.368 55.233 54.840 0.042 0.000 0.960 110 L CB 0.599 42.679 42.059 0.035 0.000 1.326 110 L HN 0.679 nan 8.230 nan 0.000 0.441 111 S N 5.965 121.782 115.700 0.196 0.000 2.501 111 S HA 0.837 5.314 4.470 0.012 0.000 0.301 111 S C -2.639 172.042 174.600 0.135 0.000 1.096 111 S CA -1.269 57.054 58.200 0.206 0.000 1.063 111 S CB 1.293 64.680 63.200 0.312 0.000 1.042 111 S HN 0.524 nan 8.310 nan 0.000 0.494 112 P HA 0.483 nan 4.420 nan 0.000 0.278 112 P C -1.252 176.044 177.300 -0.007 0.000 1.258 112 P CA -0.608 62.527 63.100 0.057 0.000 0.811 112 P CB 0.684 32.414 31.700 0.051 0.000 1.063 113 L N -0.113 121.066 121.223 -0.075 0.000 2.393 113 L HA 0.465 4.812 4.340 0.012 0.000 0.260 113 L C -0.233 176.441 176.870 -0.325 0.000 1.002 113 L CA -0.682 53.992 54.840 -0.276 0.000 0.818 113 L CB 2.046 43.794 42.059 -0.520 0.000 1.369 113 L HN 0.242 nan 8.230 nan 0.000 0.412 114 D N 0.184 120.414 120.400 -0.284 0.000 2.485 114 D HA 0.332 4.979 4.640 0.012 0.000 0.229 114 D C 0.062 176.336 176.300 -0.043 0.000 1.101 114 D CA -0.242 53.679 54.000 -0.131 0.000 0.906 114 D CB 0.395 41.137 40.800 -0.097 0.000 1.019 114 D HN 0.323 nan 8.370 nan 0.000 0.516 115 F N 1.876 122.062 119.950 0.394 0.000 2.795 115 F HA 0.143 4.678 4.527 0.012 0.000 0.303 115 F C 2.205 178.270 175.800 0.441 0.000 1.186 115 F CA -0.403 57.843 58.000 0.410 0.000 1.415 115 F CB 0.042 39.224 39.000 0.303 0.000 1.106 115 F HN 0.274 nan 8.300 nan 0.000 0.558 116 R N 1.401 122.167 120.500 0.444 0.000 2.096 116 R HA -0.120 4.227 4.340 0.012 0.000 0.240 116 R C 1.418 177.905 176.300 0.312 0.000 1.139 116 R CA 1.649 57.972 56.100 0.373 0.000 0.952 116 R CB -0.239 30.127 30.300 0.110 0.000 0.854 116 R HN 0.186 nan 8.270 nan 0.000 0.436 117 R N -0.754 119.831 120.500 0.142 0.000 2.515 117 R HA 0.034 4.381 4.340 0.012 0.000 0.294 117 R C 0.542 177.001 176.300 0.264 0.000 1.021 117 R CA -0.012 56.068 56.100 -0.033 0.000 1.081 117 R CB -0.143 29.842 30.300 -0.526 0.000 1.263 117 R HN 0.184 nan 8.270 nan 0.000 0.557 118 Y N 3.213 123.672 120.300 0.266 0.000 1.837 118 Y HA -0.368 4.189 4.550 0.012 0.000 0.148 118 Y C -1.172 174.827 175.900 0.166 0.000 1.041 118 Y CA 2.739 61.022 58.100 0.305 0.000 0.733 118 Y CB -1.757 36.875 38.460 0.286 0.000 0.619 118 Y HN 0.071 nan 8.280 nan 0.000 0.645 119 P HA -0.090 nan 4.420 nan 0.000 0.222 119 P C 0.661 177.389 177.300 -0.953 0.000 1.147 119 P CA 1.981 64.467 63.100 -1.025 0.000 0.790 119 P CB -0.299 30.820 31.700 -0.967 0.000 0.780 120 F N -0.202 119.714 119.950 -0.057 0.000 2.772 120 F HA 0.177 4.711 4.527 0.011 0.000 0.302 120 F C 0.753 176.500 175.800 -0.090 0.000 1.136 120 F CA -1.071 56.873 58.000 -0.094 0.000 1.322 120 F CB -0.325 38.733 39.000 0.096 0.000 0.967 120 F HN -0.123 nan 8.300 nan 0.000 0.513 121 D N -0.245 120.168 120.400 0.021 0.000 2.264 121 D HA 0.222 4.869 4.640 0.012 0.000 0.249 121 D C -0.314 176.051 176.300 0.107 0.000 1.070 121 D CA -0.236 53.803 54.000 0.065 0.000 0.912 121 D CB 1.838 42.737 40.800 0.165 0.000 1.193 121 D HN -0.127 nan 8.370 nan 0.000 0.427 122 S N 0.940 116.700 115.700 0.101 0.000 2.473 122 S HA 0.284 4.761 4.470 0.012 0.000 0.307 122 S C -0.557 174.115 174.600 0.121 0.000 1.094 122 S CA -0.808 57.484 58.200 0.152 0.000 1.070 122 S CB 1.387 64.641 63.200 0.090 0.000 1.019 122 S HN 0.335 nan 8.310 nan 0.000 0.480 123 Q N 1.409 121.298 119.800 0.148 0.000 2.257 123 Q HA 0.507 4.854 4.340 0.012 0.000 0.262 123 Q C -0.202 175.768 176.000 -0.049 0.000 0.997 123 Q CA -0.492 55.309 55.803 -0.002 0.000 0.873 123 Q CB 1.879 30.535 28.738 -0.136 0.000 1.312 123 Q HN 0.627 nan 8.270 nan 0.000 0.450 124 T N 1.520 116.052 114.554 -0.036 0.000 2.864 124 T HA 0.606 4.963 4.350 0.012 0.000 0.299 124 T C -0.546 174.168 174.700 0.024 0.000 1.011 124 T CA -0.522 61.560 62.100 -0.030 0.000 0.975 124 T CB -0.028 68.853 68.868 0.022 0.000 0.962 124 T HN 0.374 nan 8.240 nan 0.000 0.448 125 L N 4.967 126.120 121.223 -0.116 0.000 2.399 125 L HA 0.622 4.970 4.340 0.012 0.000 0.265 125 L C 0.606 177.476 176.870 -0.001 0.000 1.089 125 L CA -1.136 53.674 54.840 -0.049 0.000 0.802 125 L CB 0.973 42.731 42.059 -0.502 0.000 1.180 125 L HN 0.615 nan 8.230 nan 0.000 0.454 126 H N 2.001 121.119 119.070 0.080 0.000 2.821 126 H HA 0.625 5.188 4.556 0.012 0.000 0.373 126 H C -0.977 174.318 175.328 -0.054 0.000 1.165 126 H CA -0.665 55.340 56.048 -0.072 0.000 1.154 126 H CB 3.021 32.619 29.762 -0.272 0.000 1.765 126 H HN 0.356 nan 8.280 nan 0.000 0.549 127 I N 1.708 122.215 120.570 -0.105 0.000 2.619 127 I HA 0.080 4.257 4.170 0.012 0.000 0.292 127 I C -0.635 175.323 176.117 -0.265 0.000 1.100 127 I CA -0.549 60.737 61.300 -0.024 0.000 1.043 127 I CB 2.148 40.273 38.000 0.207 0.000 1.239 127 I HN 0.553 nan 8.210 nan 0.000 0.420 128 Y N 3.695 124.035 120.300 0.066 0.000 2.594 128 Y HA 0.310 4.867 4.550 0.012 0.000 0.283 128 Y C 0.387 176.215 175.900 -0.119 0.000 1.140 128 Y CA -0.122 57.989 58.100 0.019 0.000 1.261 128 Y CB 0.287 38.778 38.460 0.052 0.000 1.358 128 Y HN 0.299 nan 8.280 nan 0.000 0.513 129 L N 1.495 122.595 121.223 -0.204 0.000 3.639 129 L HA -0.225 4.122 4.340 0.012 0.000 0.648 129 L C -0.256 176.585 176.870 -0.049 0.000 1.130 129 L CA 0.185 54.872 54.840 -0.255 0.000 1.057 129 L CB -2.052 39.846 42.059 -0.269 0.000 1.428 129 L HN 0.151 nan 8.230 nan 0.000 0.829 130 I N -1.585 118.970 120.570 -0.026 0.000 3.138 130 I HA 0.614 4.791 4.170 0.012 0.000 0.288 130 I C 0.607 176.705 176.117 -0.032 0.000 1.148 130 I CA -0.687 60.602 61.300 -0.017 0.000 1.315 130 I CB 1.203 39.177 38.000 -0.044 0.000 1.426 130 I HN 0.145 nan 8.210 nan 0.000 0.615 131 V N 2.959 122.863 119.914 -0.017 0.000 2.711 131 V HA 0.444 4.571 4.120 0.012 0.000 0.304 131 V C -0.635 175.450 176.094 -0.015 0.000 1.097 131 V CA -0.651 61.630 62.300 -0.033 0.000 0.906 131 V CB 1.857 33.656 31.823 -0.041 0.000 1.015 131 V HN 0.873 nan 8.190 nan 0.000 0.427 132 R N 4.711 125.197 120.500 -0.024 0.000 2.254 132 R HA 0.643 4.990 4.340 0.012 0.000 0.318 132 R C 0.110 176.412 176.300 0.003 0.000 1.031 132 R CA 0.156 56.249 56.100 -0.010 0.000 0.905 132 R CB 1.283 31.571 30.300 -0.020 0.000 1.050 132 R HN 0.821 nan 8.270 nan 0.000 0.456 133 S N 1.905 117.612 115.700 0.012 0.000 2.634 133 S HA 0.246 4.723 4.470 0.012 0.000 0.261 133 S C 0.436 175.046 174.600 0.016 0.000 1.271 133 S CA -0.707 57.503 58.200 0.017 0.000 0.985 133 S CB 1.480 64.688 63.200 0.013 0.000 0.968 133 S HN 0.510 nan 8.310 nan 0.000 0.568 134 V N 0.070 119.992 119.914 0.013 0.000 4.197 134 V HA 0.175 4.302 4.120 0.012 0.000 0.176 134 V C 0.685 176.772 176.094 -0.011 0.000 1.208 134 V CA 0.487 62.791 62.300 0.007 0.000 1.306 134 V CB -0.494 31.343 31.823 0.023 0.000 1.585 134 V HN 0.920 nan 8.190 nan 0.000 0.552 135 D N -0.573 119.810 120.400 -0.029 0.000 2.449 135 D HA 0.096 4.743 4.640 0.012 0.000 0.255 135 D C 0.347 176.614 176.300 -0.055 0.000 1.121 135 D CA 0.539 54.516 54.000 -0.040 0.000 0.830 135 D CB 0.261 41.034 40.800 -0.045 0.000 1.280 135 D HN 0.451 nan 8.370 nan 0.000 0.522 136 T N 0.535 115.045 114.554 -0.073 0.000 2.867 136 T HA 0.513 4.870 4.350 0.012 0.000 0.282 136 T C -0.025 174.650 174.700 -0.042 0.000 1.000 136 T CA -0.955 61.102 62.100 -0.073 0.000 1.042 136 T CB 1.849 70.643 68.868 -0.123 0.000 0.973 136 T HN -0.106 nan 8.240 nan 0.000 0.465 137 R N 2.324 122.807 120.500 -0.028 0.000 2.543 137 R HA 0.319 4.666 4.340 0.012 0.000 0.277 137 R C -0.424 175.874 176.300 -0.004 0.000 1.074 137 R CA -0.444 55.650 56.100 -0.010 0.000 1.076 137 R CB -0.156 30.141 30.300 -0.006 0.000 0.993 137 R HN 0.619 nan 8.270 nan 0.000 0.459 138 N N 1.687 120.393 118.700 0.011 0.000 2.417 138 N HA 0.394 5.141 4.740 0.012 0.000 0.274 138 N C -0.631 174.893 175.510 0.023 0.000 0.987 138 N CA -0.273 52.789 53.050 0.021 0.000 0.912 138 N CB 1.542 40.048 38.487 0.030 0.000 1.177 138 N HN 0.360 nan 8.380 nan 0.000 0.490 139 I N 2.481 123.068 120.570 0.028 0.000 2.378 139 I HA 0.312 4.489 4.170 0.012 0.000 0.291 139 I C 0.216 176.357 176.117 0.040 0.000 0.992 139 I CA -1.158 60.160 61.300 0.030 0.000 1.154 139 I CB 1.272 39.286 38.000 0.024 0.000 1.315 139 I HN 0.241 nan 8.210 nan 0.000 0.448 140 V N 5.135 125.073 119.914 0.040 0.000 3.133 140 V HA 0.620 4.747 4.120 0.012 0.000 0.305 140 V C -0.301 175.822 176.094 0.049 0.000 1.084 140 V CA -0.461 61.868 62.300 0.049 0.000 1.089 140 V CB 1.634 33.486 31.823 0.048 0.000 1.073 140 V HN 0.684 nan 8.190 nan 0.000 0.477 141 L N 0.738 121.997 121.223 0.061 0.000 2.724 141 L HA 0.725 5.072 4.340 0.012 0.000 0.258 141 L C -0.280 176.626 176.870 0.061 0.000 0.967 141 L CA -0.425 54.441 54.840 0.044 0.000 0.891 141 L CB 1.906 43.985 42.059 0.034 0.000 1.456 141 L HN 1.094 nan 8.230 nan 0.000 0.416 142 A N 1.977 124.812 122.820 0.024 0.000 2.331 142 A HA 0.644 4.971 4.320 0.012 0.000 0.283 142 A C -0.757 176.862 177.584 0.059 0.000 1.142 142 A CA -0.301 51.762 52.037 0.044 0.000 0.812 142 A CB 0.818 19.768 19.000 -0.083 0.000 1.074 142 A HN 0.359 nan 8.150 nan 0.000 0.497 143 V N 3.597 123.572 119.914 0.102 0.000 2.294 143 V HA 0.120 4.247 4.120 0.012 0.000 0.272 143 V C -0.215 175.939 176.094 0.100 0.000 1.027 143 V CA -0.273 62.081 62.300 0.089 0.000 0.823 143 V CB 0.671 32.551 31.823 0.095 0.000 1.030 143 V HN 0.960 nan 8.190 nan 0.000 0.457 144 D N 3.443 123.884 120.400 0.069 0.000 2.403 144 D HA -0.076 4.571 4.640 0.012 0.000 0.227 144 D C 1.562 177.919 176.300 0.095 0.000 0.995 144 D CA 0.688 54.729 54.000 0.069 0.000 0.928 144 D CB 0.099 40.917 40.800 0.030 0.000 0.887 144 D HN 0.515 nan 8.370 nan 0.000 0.529 145 L N -0.259 121.023 121.223 0.098 0.000 2.375 145 L HA 0.096 4.443 4.340 0.012 0.000 0.215 145 L C 1.170 178.125 176.870 0.141 0.000 1.108 145 L CA 0.742 55.644 54.840 0.103 0.000 0.830 145 L CB 0.207 42.310 42.059 0.074 0.000 0.959 145 L HN -0.137 nan 8.230 nan 0.000 0.457 146 E N -0.633 119.665 120.200 0.163 0.000 2.558 146 E HA 0.006 4.363 4.350 0.012 0.000 0.205 146 E C 1.312 178.095 176.600 0.306 0.000 1.006 146 E CA -0.057 56.474 56.400 0.218 0.000 0.961 146 E CB 0.454 30.259 29.700 0.174 0.000 1.044 146 E HN 0.029 nan 8.360 nan 0.000 0.465 147 K N 0.711 121.276 120.400 0.275 0.000 2.402 147 K HA 0.031 4.358 4.320 0.012 0.000 0.203 147 K C 1.039 177.792 176.600 0.254 0.000 1.077 147 K CA 0.531 56.996 56.287 0.297 0.000 1.051 147 K CB 0.716 33.349 32.500 0.222 0.000 0.907 147 K HN 0.144 nan 8.250 nan 0.000 0.554 148 V N 0.177 120.241 119.914 0.250 0.000 3.504 148 V HA 0.137 4.264 4.120 0.012 0.000 0.273 148 V C 0.965 177.226 176.094 0.278 0.000 1.228 148 V CA 0.356 62.795 62.300 0.230 0.000 1.189 148 V CB -1.822 30.137 31.823 0.227 0.000 0.881 148 V HN 0.196 nan 8.190 nan 0.000 0.529 149 G N 1.451 110.472 108.800 0.368 0.000 2.151 149 G HA2 0.249 4.216 3.960 0.012 0.000 0.269 149 G HA3 0.249 4.216 3.960 0.012 0.000 0.269 149 G C -0.021 174.825 174.900 -0.090 0.000 1.069 149 G CA 0.278 45.469 45.100 0.151 0.000 1.080 149 G HN 0.773 nan 8.290 nan 0.000 0.405 150 K N 2.500 122.468 120.400 -0.719 0.000 2.554 150 K HA -0.023 4.304 4.320 0.012 0.000 0.292 150 K C -0.985 175.303 176.600 -0.520 0.000 1.117 150 K CA -0.731 55.282 56.287 -0.457 0.000 1.080 150 K CB 0.349 32.791 32.500 -0.097 0.000 1.401 150 K HN 0.586 nan 8.250 nan 0.000 0.437 151 N N 2.267 120.680 118.700 -0.477 0.000 2.399 151 N HA 0.051 4.798 4.740 0.012 0.000 0.250 151 N C -0.311 175.172 175.510 -0.046 0.000 1.272 151 N CA -0.007 52.979 53.050 -0.107 0.000 0.928 151 N CB 0.721 39.215 38.487 0.012 0.000 1.158 151 N HN 0.495 nan 8.380 nan 0.000 0.463 152 D N 0.582 120.991 120.400 0.016 0.000 2.344 152 D HA 0.061 4.708 4.640 0.012 0.000 0.242 152 D C -0.508 175.783 176.300 -0.016 0.000 1.159 152 D CA 0.545 54.548 54.000 0.005 0.000 0.859 152 D CB 0.099 40.912 40.800 0.022 0.000 0.925 152 D HN 0.453 nan 8.370 nan 0.000 0.510 153 D N -0.129 120.255 120.400 -0.026 0.000 2.562 153 D HA 0.022 4.669 4.640 0.012 0.000 0.246 153 D C 0.646 176.929 176.300 -0.029 0.000 1.347 153 D CA -0.074 53.897 54.000 -0.047 0.000 0.800 153 D CB 1.227 41.996 40.800 -0.051 0.000 1.111 153 D HN -0.000 nan 8.370 nan 0.000 0.508 154 V N -0.167 119.738 119.914 -0.014 0.000 2.720 154 V HA 0.060 4.187 4.120 0.012 0.000 0.307 154 V C 1.201 177.370 176.094 0.124 0.000 1.071 154 V CA -0.007 62.308 62.300 0.026 0.000 1.199 154 V CB 0.534 32.335 31.823 -0.037 0.000 0.900 154 V HN 0.034 nan 8.190 nan 0.000 0.494 155 F N 3.385 123.338 119.950 0.004 0.000 2.414 155 F HA 0.382 4.916 4.527 0.012 0.000 0.255 155 F C 1.017 176.854 175.800 0.062 0.000 1.032 155 F CA -0.188 57.831 58.000 0.031 0.000 1.049 155 F CB 0.323 39.344 39.000 0.035 0.000 1.140 155 F HN 0.569 nan 8.300 nan 0.000 0.643 156 L N 2.869 124.214 121.223 0.203 0.000 3.721 156 L HA -0.165 4.182 4.340 0.012 0.000 0.625 156 L C -0.128 176.765 176.870 0.039 0.000 1.186 156 L CA 0.721 55.582 54.840 0.035 0.000 0.961 156 L CB -2.090 39.997 42.059 0.046 0.000 1.418 156 L HN 0.549 nan 8.230 nan 0.000 0.838 157 T N 0.035 114.374 114.554 -0.358 0.000 2.923 157 T HA 0.404 4.761 4.350 0.012 0.000 0.304 157 T C 1.554 176.333 174.700 0.132 0.000 1.044 157 T CA 0.266 62.218 62.100 -0.247 0.000 1.141 157 T CB 0.841 69.482 68.868 -0.378 0.000 1.023 157 T HN 2.181 nan 8.240 nan 0.000 0.533 158 G N 1.450 110.292 108.800 0.071 0.000 2.168 158 G HA2 -0.209 3.758 3.960 0.012 0.000 0.257 158 G HA3 -0.209 3.758 3.960 0.012 0.000 0.257 158 G C -0.341 174.343 174.900 -0.361 0.000 0.997 158 G CA 0.085 45.124 45.100 -0.102 0.000 0.708 158 G HN 0.876 nan 8.290 nan 0.000 0.520 159 W N -0.156 121.151 121.300 0.011 0.000 3.129 159 W HA 0.548 5.216 4.660 0.012 0.000 0.333 159 W C -0.770 175.768 176.519 0.031 0.000 1.141 159 W CA -1.028 56.324 57.345 0.011 0.000 1.224 159 W CB 1.252 30.706 29.460 -0.010 0.000 1.393 159 W HN -0.057 nan 8.180 nan 0.000 0.499 160 D N 2.894 123.441 120.400 0.246 0.000 2.264 160 D HA 0.346 4.993 4.640 0.012 0.000 0.250 160 D C -0.160 176.248 176.300 0.180 0.000 1.113 160 D CA -0.099 54.004 54.000 0.172 0.000 0.871 160 D CB 1.496 42.365 40.800 0.114 0.000 1.167 160 D HN 0.213 nan 8.370 nan 0.000 0.447 161 I N 2.481 123.127 120.570 0.126 0.000 2.297 161 I HA 0.042 4.219 4.170 0.012 0.000 0.291 161 I C 1.330 177.485 176.117 0.063 0.000 1.033 161 I CA -0.296 61.051 61.300 0.079 0.000 1.253 161 I CB 1.323 39.351 38.000 0.047 0.000 1.396 161 I HN 0.238 nan 8.210 nan 0.000 0.476 162 E N 3.449 123.684 120.200 0.059 0.000 2.060 162 E HA -0.015 4.342 4.350 0.012 0.000 0.189 162 E C -0.025 176.602 176.600 0.046 0.000 0.974 162 E CA 0.750 57.181 56.400 0.051 0.000 0.808 162 E CB 0.370 30.100 29.700 0.049 0.000 0.768 162 E HN 0.706 nan 8.360 nan 0.000 0.453 163 S N -1.204 114.527 115.700 0.051 0.000 2.586 163 S HA 0.255 4.732 4.470 0.012 0.000 0.296 163 S C -1.251 173.423 174.600 0.125 0.000 1.120 163 S CA -0.923 57.317 58.200 0.067 0.000 0.927 163 S CB -0.436 62.783 63.200 0.032 0.000 1.114 163 S HN 0.142 nan 8.310 nan 0.000 0.453 164 F N 4.036 123.970 119.950 -0.027 0.000 2.404 164 F HA 0.710 5.244 4.527 0.012 0.000 0.354 164 F C 0.452 176.259 175.800 0.011 0.000 1.122 164 F CA 0.374 58.365 58.000 -0.014 0.000 1.080 164 F CB 1.336 40.331 39.000 -0.008 0.000 1.131 164 F HN 1.060 nan 8.300 nan 0.000 0.471 165 T N 2.533 116.820 114.554 -0.445 0.000 2.681 165 T HA 0.882 5.239 4.350 0.012 0.000 0.296 165 T C -1.226 173.143 174.700 -0.551 0.000 1.157 165 T CA -0.832 61.017 62.100 -0.418 0.000 1.025 165 T CB 1.475 70.221 68.868 -0.204 0.000 1.441 165 T HN 0.877 nan 8.240 nan 0.000 0.504 166 A N 0.294 122.831 122.820 -0.472 0.000 2.549 166 A HA 0.703 5.030 4.320 0.012 0.000 0.297 166 A C -0.860 176.490 177.584 -0.390 0.000 1.061 166 A CA -0.804 50.858 52.037 -0.624 0.000 0.690 166 A CB 1.783 20.043 19.000 -1.232 0.000 1.287 166 A HN 1.044 nan 8.150 nan 0.000 0.402 167 V N 3.676 123.399 119.914 -0.319 0.000 2.387 167 V HA 0.141 4.269 4.120 0.012 0.000 0.260 167 V C 1.815 177.809 176.094 -0.167 0.000 1.054 167 V CA 0.469 62.663 62.300 -0.177 0.000 0.967 167 V CB 0.464 32.233 31.823 -0.090 0.000 1.036 167 V HN 1.187 nan 8.190 nan 0.000 0.481 168 V N 2.692 122.525 119.914 -0.135 0.000 2.392 168 V HA -0.080 4.047 4.120 0.012 0.000 0.249 168 V C 1.081 177.135 176.094 -0.067 0.000 1.059 168 V CA 1.117 63.354 62.300 -0.104 0.000 1.051 168 V CB -0.589 31.189 31.823 -0.074 0.000 0.658 168 V HN 0.689 nan 8.190 nan 0.000 0.455 169 K N 2.963 123.331 120.400 -0.054 0.000 2.316 169 K HA 0.423 4.751 4.320 0.012 0.000 0.289 169 K C -2.421 174.163 176.600 -0.026 0.000 1.070 169 K CA -2.014 54.252 56.287 -0.036 0.000 0.928 169 K CB 0.412 32.891 32.500 -0.035 0.000 1.039 169 K HN 0.412 nan 8.250 nan 0.000 0.480 170 P HA 0.116 nan 4.420 nan 0.000 0.274 170 P C -0.867 176.427 177.300 -0.009 0.000 1.237 170 P CA -0.556 62.549 63.100 0.009 0.000 0.793 170 P CB 0.776 32.489 31.700 0.022 0.000 0.977 171 A N 2.309 125.135 122.820 0.010 0.000 2.280 171 A HA 0.324 4.651 4.320 0.012 0.000 0.320 171 A C -0.166 177.368 177.584 -0.082 0.000 1.366 171 A CA -0.512 51.466 52.037 -0.098 0.000 0.938 171 A CB -0.839 18.097 19.000 -0.107 0.000 1.157 171 A HN 0.434 nan 8.150 nan 0.000 0.536 172 N N 2.345 120.967 118.700 -0.129 0.000 2.602 172 N HA 0.423 5.170 4.740 0.012 0.000 0.238 172 N C -0.782 174.662 175.510 -0.111 0.000 1.084 172 N CA 0.117 53.139 53.050 -0.047 0.000 0.952 172 N CB -0.048 38.423 38.487 -0.027 0.000 1.244 172 N HN 0.557 nan 8.380 nan 0.000 0.512 173 F N 0.941 120.876 119.950 -0.026 0.000 2.435 173 F HA 0.452 4.986 4.527 0.012 0.000 0.316 173 F C 1.189 176.975 175.800 -0.023 0.000 1.220 173 F CA -0.714 57.269 58.000 -0.028 0.000 1.241 173 F CB 0.604 39.583 39.000 -0.036 0.000 1.234 173 F HN 0.232 nan 8.300 nan 0.000 0.569 174 A N 2.530 125.465 122.820 0.191 0.000 2.304 174 A HA 0.678 5.005 4.320 0.012 0.000 0.314 174 A C -1.275 176.371 177.584 0.104 0.000 1.187 174 A CA -0.574 51.529 52.037 0.109 0.000 0.810 174 A CB 0.746 19.779 19.000 0.055 0.000 1.183 174 A HN 0.754 nan 8.150 nan 0.000 0.487 175 L N 2.150 123.409 121.223 0.060 0.000 2.356 175 L HA 0.402 4.749 4.340 0.012 0.000 0.277 175 L C 0.025 176.899 176.870 0.007 0.000 0.996 175 L CA -0.458 54.394 54.840 0.019 0.000 0.822 175 L CB 1.492 43.536 42.059 -0.025 0.000 1.256 175 L HN 1.028 nan 8.230 nan 0.000 0.413 176 E N 3.275 123.476 120.200 0.002 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 -1.020 28.674 29.700 -0.010 0.000 1.135 176 E HN 0.702 nan 8.360 nan 0.000 0.359 177 D N -0.667 119.738 120.400 0.007 0.000 2.760 177 D HA -0.166 4.481 4.640 0.012 0.000 0.244 177 D C -0.207 176.096 176.300 0.006 0.000 1.096 177 D CA 1.049 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 -0.142 120.365 120.500 0.011 0.000 2.979 178 R HA 0.186 4.533 4.340 0.012 0.000 0.245 178 R C -0.631 175.682 176.300 0.022 0.000 1.104 178 R CA -0.862 55.245 56.100 0.011 0.000 1.056 178 R CB 0.888 31.191 30.300 0.006 0.000 1.265 178 R HN 0.057 nan 8.270 nan 0.000 0.470 179 L N -0.383 120.856 121.223 0.027 0.000 2.395 179 L HA 0.565 4.912 4.340 0.012 0.000 0.269 179 L C -0.076 176.826 176.870 0.052 0.000 1.133 179 L CA 0.198 55.066 54.840 0.047 0.000 0.812 179 L CB 0.487 42.568 42.059 0.036 0.000 1.125 179 L HN 0.510 nan 8.230 nan 0.000 0.452 180 E N 0.624 120.878 120.200 0.090 0.000 2.249 180 E HA 0.584 4.941 4.350 0.012 0.000 0.263 180 E C -1.065 175.610 176.600 0.125 0.000 0.950 180 E CA -0.914 55.534 56.400 0.081 0.000 0.827 180 E CB 1.924 31.649 29.700 0.043 0.000 1.220 180 E HN 0.700 nan 8.360 nan 0.000 0.411 181 S N 1.033 116.789 115.700 0.094 0.000 2.561 181 S HA 0.296 4.773 4.470 0.012 0.000 0.303 181 S C -1.096 173.571 174.600 0.111 0.000 1.110 181 S CA -0.726 57.535 58.200 0.101 0.000 1.034 181 S CB 0.678 63.911 63.200 0.056 0.000 1.010 181 S HN 0.393 nan 8.310 nan 0.000 0.482 182 K N 5.191 125.691 120.400 0.166 0.000 2.324 182 K HA 0.583 4.910 4.320 0.012 0.000 0.253 182 K C -1.490 175.208 176.600 0.163 0.000 0.932 182 K CA -0.695 55.694 56.287 0.169 0.000 0.799 182 K CB 1.038 33.681 32.500 0.239 0.000 1.154 182 K HN 0.630 nan 8.250 nan 0.000 0.425 183 L N 2.252 123.582 121.223 0.177 0.000 2.342 183 L HA 0.324 4.671 4.340 0.012 0.000 0.271 183 L C -0.832 176.175 176.870 0.230 0.000 1.008 183 L CA -0.897 54.029 54.840 0.143 0.000 0.818 183 L CB 1.993 44.113 42.059 0.103 0.000 1.296 183 L HN 0.690 nan 8.230 nan 0.000 0.427 184 D N 1.589 122.046 120.400 0.095 0.000 2.460 184 D HA 0.235 4.883 4.640 0.012 0.000 0.232 184 D C -1.143 175.059 176.300 -0.164 0.000 1.079 184 D CA -0.155 53.907 54.000 0.103 0.000 0.864 184 D CB 0.403 41.335 40.800 0.221 0.000 1.048 184 D HN 0.086 nan 8.370 nan 0.000 0.523 185 Y N 1.801 122.011 120.300 -0.150 0.000 2.313 185 Y HA 0.339 4.896 4.550 0.012 0.000 0.332 185 Y C 0.696 176.472 175.900 -0.206 0.000 1.071 185 Y CA -0.193 57.794 58.100 -0.189 0.000 1.169 185 Y CB 1.208 39.643 38.460 -0.042 0.000 1.192 185 Y HN 0.169 nan 8.280 nan 0.000 0.487 186 Q N 3.167 122.869 119.800 -0.164 0.000 2.330 186 Q HA 0.463 4.810 4.340 0.012 0.000 0.269 186 Q C -1.686 174.347 176.000 0.054 0.000 1.022 186 Q CA -1.122 54.549 55.803 -0.220 0.000 0.796 186 Q CB 2.498 31.051 28.738 -0.308 0.000 1.271 186 Q HN 0.446 nan 8.270 nan 0.000 0.450 187 L N 3.174 124.422 121.223 0.041 0.000 2.319 187 L HA 0.436 4.783 4.340 0.012 0.000 0.281 187 L C -1.049 175.771 176.870 -0.083 0.000 1.005 187 L CA -0.153 54.728 54.840 0.068 0.000 0.828 187 L CB 1.114 43.131 42.059 -0.070 0.000 1.227 187 L HN 0.494 nan 8.230 nan 0.000 0.415 188 R N 6.401 126.880 120.500 -0.034 0.000 2.346 188 R HA 0.671 5.018 4.340 0.012 0.000 0.311 188 R C -0.865 175.426 176.300 -0.016 0.000 0.983 188 R CA -0.580 55.498 56.100 -0.037 0.000 0.880 188 R CB 1.560 31.854 30.300 -0.010 0.000 1.100 188 R HN 0.789 nan 8.270 nan 0.000 0.453 189 I N -1.310 119.258 120.570 -0.003 0.000 2.619 189 I HA 0.452 4.629 4.170 0.012 0.000 0.292 189 I C -0.580 175.706 176.117 0.281 0.000 1.100 189 I CA -0.746 60.617 61.300 0.105 0.000 1.043 189 I CB 2.527 40.513 38.000 -0.023 0.000 1.239 189 I HN 0.200 nan 8.210 nan 0.000 0.420 190 S N 3.828 119.715 115.700 0.311 0.000 2.489 190 S HA 0.517 4.994 4.470 0.012 0.000 0.291 190 S C -0.187 174.558 174.600 0.242 0.000 1.151 190 S CA -0.635 57.723 58.200 0.264 0.000 1.082 190 S CB 1.490 64.782 63.200 0.154 0.000 1.019 190 S HN 0.727 nan 8.310 nan 0.000 0.492 191 R N 1.913 122.365 120.500 -0.080 0.000 2.594 191 R HA 0.125 4.472 4.340 0.012 0.000 0.272 191 R C -0.373 175.705 176.300 -0.369 0.000 1.074 191 R CA 0.063 55.713 56.100 -0.749 0.000 1.105 191 R CB 0.302 30.001 30.300 -1.002 0.000 1.008 191 R HN 0.573 nan 8.270 nan 0.000 0.472 192 Q N 3.889 123.387 119.800 -0.504 0.000 2.472 192 Q HA 0.062 4.409 4.340 0.012 0.000 0.227 192 Q C -0.486 175.222 176.000 -0.488 0.000 1.156 192 Q CA -0.241 55.366 55.803 -0.327 0.000 0.924 192 Q CB 0.452 29.036 28.738 -0.256 0.000 1.354 192 Q HN 0.738 nan 8.270 nan 0.000 0.525 193 Y N 0.106 120.134 120.300 -0.454 0.000 2.523 193 Y HA 0.006 4.563 4.550 0.012 0.000 0.279 193 Y C 1.370 177.051 175.900 -0.366 0.000 1.139 193 Y CA -0.385 57.309 58.100 -0.678 0.000 1.296 193 Y CB -0.352 37.779 38.460 -0.548 0.000 1.045 193 Y HN 0.556 nan 8.280 nan 0.000 0.538 194 F N 2.872 122.305 119.950 -0.862 0.000 2.032 194 F HA -0.364 4.170 4.527 0.012 0.000 0.297 194 F C 2.670 178.336 175.800 -0.224 0.000 1.125 194 F CA 2.994 60.675 58.000 -0.533 0.000 1.202 194 F CB -0.832 37.910 39.000 -0.431 0.000 0.958 194 F HN 0.189 nan 8.300 nan 0.000 0.491 195 S N -0.703 115.007 115.700 0.017 0.000 2.440 195 S HA -0.266 4.212 4.470 0.012 0.000 0.238 195 S C 1.804 176.440 174.600 0.059 0.000 1.010 195 S CA 1.225 59.443 58.200 0.031 0.000 0.972 195 S CB -1.352 61.983 63.200 0.226 0.000 0.774 195 S HN 0.533 nan 8.310 nan 0.000 0.501 196 Y N 1.436 121.612 120.300 -0.207 0.000 2.571 196 Y HA 0.267 4.824 4.550 0.012 0.000 0.294 196 Y C 1.920 177.707 175.900 -0.189 0.000 1.141 196 Y CA -0.928 57.062 58.100 -0.184 0.000 1.308 196 Y CB -0.869 37.446 38.460 -0.242 0.000 1.002 196 Y HN 0.351 nan 8.280 nan 0.000 0.551 197 I N 0.387 120.894 120.570 -0.105 0.000 2.188 197 I HA -0.131 4.046 4.170 0.012 0.000 0.237 197 I C -0.464 175.521 176.117 -0.220 0.000 1.073 197 I CA 0.675 61.877 61.300 -0.163 0.000 1.359 197 I CB -1.387 36.477 38.000 -0.227 0.000 1.083 197 I HN -0.010 nan 8.210 nan 0.000 0.412 198 P HA -0.050 nan 4.420 nan 0.000 0.226 198 P C 0.546 177.773 177.300 -0.121 0.000 1.153 198 P CA 1.438 64.423 63.100 -0.192 0.000 0.777 198 P CB -0.068 31.520 31.700 -0.185 0.000 0.794 199 N N -2.209 116.432 118.700 -0.098 0.000 2.348 199 N HA 0.111 4.858 4.740 0.012 0.000 0.183 199 N C 1.071 176.574 175.510 -0.011 0.000 1.094 199 N CA 0.351 53.389 53.050 -0.021 0.000 0.885 199 N CB 0.431 38.922 38.487 0.006 0.000 1.065 199 N HN -0.004 nan 8.380 nan 0.000 0.472 200 I N -0.287 120.212 120.570 -0.118 0.000 3.669 200 I HA 0.129 4.306 4.170 0.012 0.000 0.255 200 I C 1.567 177.475 176.117 -0.348 0.000 1.144 200 I CA 0.226 61.408 61.300 -0.196 0.000 1.447 200 I CB -0.714 37.213 38.000 -0.121 0.000 1.622 200 I HN -0.109 nan 8.210 nan 0.000 0.435 201 I N 1.849 122.288 120.570 -0.218 0.000 2.099 201 I HA -0.257 3.920 4.170 0.012 0.000 0.239 201 I C 2.753 178.647 176.117 -0.373 0.000 1.066 201 I CA 1.741 62.914 61.300 -0.212 0.000 1.324 201 I CB -1.138 36.824 38.000 -0.063 0.000 1.037 201 I HN 0.184 nan 8.210 nan 0.000 0.401 202 L N 0.582 121.552 121.223 -0.421 0.000 1.976 202 L HA -0.160 4.187 4.340 0.012 0.000 0.209 202 L C 0.029 176.326 176.870 -0.955 0.000 1.071 202 L CA 1.853 56.263 54.840 -0.716 0.000 0.746 202 L CB -2.311 39.365 42.059 -0.639 0.000 0.890 202 L HN 0.153 nan 8.230 nan 0.000 0.432 203 P HA -0.243 nan 4.420 nan 0.000 0.217 203 P C 1.791 178.679 177.300 -0.687 0.000 1.151 203 P CA 1.740 64.518 63.100 -0.537 0.000 0.849 203 P CB -0.042 31.426 31.700 -0.386 0.000 0.787 204 M N -1.377 117.703 119.600 -0.867 0.000 2.099 204 M HA -0.135 4.352 4.480 0.012 0.000 0.262 204 M C 1.888 177.872 176.300 -0.526 0.000 1.067 204 M CA 1.795 56.669 55.300 -0.711 0.000 1.124 204 M CB -0.572 31.677 32.600 -0.583 0.000 1.353 204 M HN -0.145 nan 8.290 nan 0.000 0.410 205 L N -0.631 120.212 121.223 -0.633 0.000 2.046 205 L HA -0.223 4.124 4.340 0.012 0.000 0.208 205 L C 2.302 178.507 176.870 -1.109 0.000 1.077 205 L CA 1.578 55.891 54.840 -0.877 0.000 0.747 205 L CB -0.865 40.741 42.059 -0.755 0.000 0.896 205 L HN 0.325 nan 8.230 nan 0.000 0.432 206 F N 0.708 120.230 119.950 -0.714 0.000 2.043 206 F HA -0.330 4.205 4.527 0.012 0.000 0.297 206 F C 2.579 178.126 175.800 -0.421 0.000 1.121 206 F CA 1.426 59.134 58.000 -0.487 0.000 1.199 206 F CB -0.536 38.322 39.000 -0.236 0.000 0.968 206 F HN 0.118 nan 8.300 nan 0.000 0.478 207 I N -0.838 119.660 120.570 -0.119 0.000 2.399 207 I HA -0.257 3.920 4.170 0.012 0.000 0.254 207 I C 2.186 178.167 176.117 -0.227 0.000 1.146 207 I CA 1.266 62.513 61.300 -0.090 0.000 1.412 207 I CB -0.601 37.412 38.000 0.021 0.000 1.076 207 I HN 0.168 nan 8.210 nan 0.000 0.432 208 L N 0.325 121.251 121.223 -0.495 0.000 2.072 208 L HA -0.041 4.306 4.340 0.012 0.000 0.205 208 L C 2.183 178.424 176.870 -1.048 0.000 1.079 208 L CA 1.767 56.098 54.840 -0.849 0.000 0.752 208 L CB -0.606 40.845 42.059 -1.013 0.000 0.906 208 L HN 0.107 nan 8.230 nan 0.000 0.436 209 F N 0.199 119.666 119.950 -0.805 0.000 2.039 209 F HA -0.115 4.419 4.527 0.011 0.000 0.294 209 F C 2.493 178.008 175.800 -0.476 0.000 1.130 209 F CA 1.100 58.667 58.000 -0.722 0.000 1.189 209 F CB -1.391 37.488 39.000 -0.202 0.000 0.983 209 F HN -0.018 nan 8.300 nan 0.000 0.471 210 I N 0.281 120.808 120.570 -0.073 0.000 2.182 210 I HA -0.445 3.732 4.170 0.012 0.000 0.248 210 I C 2.702 178.749 176.117 -0.116 0.000 1.073 210 I CA 1.912 63.170 61.300 -0.070 0.000 1.335 210 I CB -1.051 36.914 38.000 -0.058 0.000 1.031 210 I HN 0.275 nan 8.210 nan 0.000 0.420 211 S N 1.796 117.341 115.700 -0.257 0.000 2.381 211 S HA -0.233 4.244 4.470 0.012 0.000 0.230 211 S C 1.378 175.876 174.600 -0.169 0.000 1.052 211 S CA 2.068 60.110 58.200 -0.262 0.000 1.068 211 S CB -0.580 62.267 63.200 -0.589 0.000 0.918 211 S HN 0.681 nan 8.310 nan 0.000 0.448 212 W N 2.073 123.234 121.300 -0.231 0.000 3.067 212 W HA 0.504 5.170 4.660 0.010 0.000 0.417 212 W C 1.232 177.628 176.519 -0.206 0.000 1.029 212 W CA -0.107 56.932 57.345 -0.511 0.000 1.992 212 W CB -1.574 27.556 29.460 -0.549 0.000 1.122 212 W HN 0.273 nan 8.180 nan 0.000 0.681 213 T N -2.419 112.291 114.554 0.260 0.000 3.051 213 T HA 0.040 4.397 4.350 0.012 0.000 0.269 213 T C 1.791 176.672 174.700 0.302 0.000 1.127 213 T CA 1.201 63.487 62.100 0.310 0.000 1.107 213 T CB -0.342 68.589 68.868 0.104 0.000 0.898 213 T HN 0.237 nan 8.240 nan 0.000 0.517 214 A N 0.421 123.285 122.820 0.072 0.000 2.259 214 A HA 0.248 4.575 4.320 0.012 0.000 0.212 214 A C 1.632 179.320 177.584 0.173 0.000 1.178 214 A CA 0.343 52.413 52.037 0.054 0.000 0.734 214 A CB -1.219 17.753 19.000 -0.047 0.000 0.774 214 A HN 0.710 nan 8.150 nan 0.000 0.481 215 F N -2.863 117.216 119.950 0.215 0.000 2.765 215 F HA 0.047 4.581 4.527 0.010 0.000 0.302 215 F C 1.253 176.862 175.800 -0.318 0.000 1.111 215 F CA -0.430 57.484 58.000 -0.144 0.000 1.359 215 F CB 0.257 39.004 39.000 -0.422 0.000 1.097 215 F HN 0.448 nan 8.300 nan 0.000 0.577 216 W N -0.228 121.168 121.300 0.160 0.000 2.499 216 W HA 0.261 4.927 4.660 0.010 0.000 0.362 216 W C 0.497 177.058 176.519 0.070 0.000 0.945 216 W CA -0.023 57.376 57.345 0.090 0.000 1.721 216 W CB 0.368 29.869 29.460 0.069 0.000 1.156 216 W HN -0.251 nan 8.180 nan 0.000 0.547 217 S N -0.176 115.674 115.700 0.251 0.000 2.689 217 S HA 0.534 5.011 4.470 0.012 0.000 0.306 217 S C 0.357 175.040 174.600 0.138 0.000 1.104 217 S CA 0.091 58.394 58.200 0.171 0.000 0.973 217 S CB 2.332 65.620 63.200 0.146 0.000 1.121 217 S HN -0.071 nan 8.310 nan 0.000 0.523 218 T N 0.504 115.132 114.554 0.123 0.000 3.130 218 T HA 0.248 4.605 4.350 0.012 0.000 0.288 218 T C -0.266 174.525 174.700 0.152 0.000 0.936 218 T CA 0.286 62.459 62.100 0.121 0.000 0.897 218 T CB -0.404 68.515 68.868 0.085 0.000 1.178 218 T HN 0.674 nan 8.240 nan 0.000 0.543 219 S N 1.656 117.439 115.700 0.138 0.000 2.411 219 S HA 0.308 4.785 4.470 0.012 0.000 0.304 219 S C 0.750 175.447 174.600 0.162 0.000 1.098 219 S CA -0.743 57.545 58.200 0.146 0.000 1.068 219 S CB 0.439 63.698 63.200 0.098 0.000 1.032 219 S HN 0.341 nan 8.310 nan 0.000 0.511 220 Y N 3.325 123.658 120.300 0.056 0.000 2.102 220 Y HA -0.289 4.266 4.550 0.008 0.000 0.280 220 Y C 2.038 177.918 175.900 -0.034 0.000 1.178 220 Y CA 2.454 60.534 58.100 -0.033 0.000 1.146 220 Y CB -0.324 37.973 38.460 -0.272 0.000 0.968 220 Y HN 0.744 nan 8.280 nan 0.000 0.504 221 D N -0.276 120.154 120.400 0.049 0.000 2.149 221 D HA -0.160 4.487 4.640 0.012 0.000 0.198 221 D C 1.874 178.141 176.300 -0.055 0.000 0.990 221 D CA 1.483 55.467 54.000 -0.027 0.000 0.839 221 D CB -0.285 40.538 40.800 0.038 0.000 0.948 221 D HN 0.438 nan 8.370 nan 0.000 0.460 222 A N -0.440 122.373 122.820 -0.013 0.000 2.275 222 A HA 0.069 4.396 4.320 0.012 0.000 0.212 222 A C 1.734 179.304 177.584 -0.022 0.000 1.201 222 A CA 0.101 52.132 52.037 -0.010 0.000 0.843 222 A CB -0.007 19.005 19.000 0.020 0.000 0.873 222 A HN 0.090 nan 8.150 nan 0.000 0.492 223 N N -0.174 118.496 118.700 -0.050 0.000 2.409 223 N HA -0.052 4.695 4.740 0.012 0.000 0.174 223 N C 1.870 177.306 175.510 -0.124 0.000 1.037 223 N CA 1.520 54.538 53.050 -0.052 0.000 0.898 223 N CB 0.143 38.633 38.487 0.005 0.000 1.010 223 N HN 0.451 nan 8.380 nan 0.000 0.445 224 V N -1.276 118.493 119.914 -0.242 0.000 2.302 224 V HA -0.046 4.081 4.120 0.012 0.000 0.243 224 V C 1.953 177.983 176.094 -0.108 0.000 1.036 224 V CA 1.679 63.842 62.300 -0.228 0.000 1.020 224 V CB -1.387 30.211 31.823 -0.374 0.000 0.657 224 V HN 0.038 nan 8.190 nan 0.000 0.453 225 T N 1.545 116.043 114.554 -0.093 0.000 2.760 225 T HA -0.180 4.177 4.350 0.012 0.000 0.269 225 T C 1.686 176.370 174.700 -0.026 0.000 1.047 225 T CA 2.374 64.447 62.100 -0.046 0.000 1.139 225 T CB -0.457 68.391 68.868 -0.033 0.000 0.855 225 T HN 0.453 nan 8.240 nan 0.000 0.471 226 L N 0.980 122.186 121.223 -0.028 0.000 2.004 226 L HA 0.129 4.476 4.340 0.012 0.000 0.205 226 L C 2.519 179.392 176.870 0.004 0.000 1.089 226 L CA 1.402 56.235 54.840 -0.011 0.000 0.756 226 L CB -1.106 40.947 42.059 -0.010 0.000 0.900 226 L HN 0.044 nan 8.230 nan 0.000 0.440 227 V N -0.619 119.294 119.914 -0.001 0.000 2.324 227 V HA -0.298 3.829 4.120 0.012 0.000 0.250 227 V C 2.608 178.769 176.094 0.112 0.000 1.060 227 V CA 1.752 64.079 62.300 0.044 0.000 1.042 227 V CB -0.670 31.175 31.823 0.037 0.000 0.650 227 V HN 0.406 nan 8.190 nan 0.000 0.450 228 V N -0.580 119.367 119.914 0.055 0.000 2.323 228 V HA -0.212 3.915 4.120 0.012 0.000 0.244 228 V C 2.582 178.704 176.094 0.046 0.000 1.041 228 V CA 2.294 64.627 62.300 0.056 0.000 1.025 228 V CB -0.197 31.635 31.823 0.015 0.000 0.656 228 V HN 0.589 nan 8.190 nan 0.000 0.451 229 S N 0.246 115.963 115.700 0.029 0.000 2.365 229 S HA -0.256 4.221 4.470 0.012 0.000 0.225 229 S C 2.113 176.737 174.600 0.040 0.000 1.039 229 S CA 2.192 60.406 58.200 0.023 0.000 1.033 229 S CB -0.586 62.622 63.200 0.013 0.000 0.887 229 S HN 0.898 nan 8.310 nan 0.000 0.447 230 T N 1.343 115.946 114.554 0.081 0.000 2.746 230 T HA -0.082 4.275 4.350 0.012 0.000 0.267 230 T C 1.762 176.520 174.700 0.097 0.000 1.039 230 T CA 1.254 63.436 62.100 0.137 0.000 1.142 230 T CB -0.704 68.276 68.868 0.187 0.000 0.866 230 T HN 0.226 nan 8.240 nan 0.000 0.444 231 L N 1.250 122.494 121.223 0.034 0.000 2.013 231 L HA 0.020 4.367 4.340 0.012 0.000 0.212 231 L C 2.397 179.134 176.870 -0.222 0.000 1.073 231 L CA 1.342 55.933 54.840 -0.415 0.000 0.753 231 L CB -0.975 40.982 42.059 -0.169 0.000 0.890 231 L HN 0.339 nan 8.230 nan 0.000 0.432 232 I N -0.301 120.227 120.570 -0.070 0.000 2.087 232 I HA -0.415 3.762 4.170 0.012 0.000 0.240 232 I C 2.577 178.671 176.117 -0.039 0.000 1.054 232 I CA 1.693 62.971 61.300 -0.037 0.000 1.311 232 I CB -0.644 37.346 38.000 -0.016 0.000 1.024 232 I HN 0.444 nan 8.210 nan 0.000 0.402 233 A N -0.538 122.277 122.820 -0.009 0.000 1.978 233 A HA -0.312 4.015 4.320 0.012 0.000 0.220 233 A C 2.275 179.927 177.584 0.113 0.000 1.170 233 A CA 1.905 53.962 52.037 0.034 0.000 0.636 233 A CB -1.151 17.910 19.000 0.103 0.000 0.810 233 A HN 0.603 nan 8.150 nan 0.000 0.448 234 H N -0.065 118.959 119.070 -0.077 0.000 2.387 234 H HA -0.069 4.494 4.556 0.012 0.000 0.299 234 H C 1.884 177.152 175.328 -0.100 0.000 1.090 234 H CA 1.823 57.790 56.048 -0.135 0.000 1.332 234 H CB -0.064 29.372 29.762 -0.544 0.000 1.386 234 H HN 0.514 nan 8.280 nan 0.000 0.516 235 I N 0.738 121.239 120.570 -0.115 0.000 2.315 235 I HA -0.215 3.962 4.170 0.012 0.000 0.248 235 I C 2.985 179.038 176.117 -0.106 0.000 1.117 235 I CA 0.856 62.119 61.300 -0.060 0.000 1.404 235 I CB -0.450 37.562 38.000 0.020 0.000 1.071 235 I HN 0.230 nan 8.210 nan 0.000 0.419 236 A N 0.820 123.554 122.820 -0.143 0.000 1.978 236 A HA -0.197 4.130 4.320 0.012 0.000 0.220 236 A C 2.083 179.448 177.584 -0.365 0.000 1.170 236 A CA 1.645 53.524 52.037 -0.264 0.000 0.636 236 A CB -0.848 17.940 19.000 -0.353 0.000 0.810 236 A HN 0.362 nan 8.150 nan 0.000 0.448 237 F N -0.657 119.175 119.950 -0.196 0.000 2.179 237 F HA -0.032 4.501 4.527 0.011 0.000 0.292 237 F C 2.213 177.864 175.800 -0.248 0.000 1.089 237 F CA 1.190 59.056 58.000 -0.223 0.000 1.295 237 F CB -0.520 38.329 39.000 -0.251 0.000 1.041 237 F HN 0.297 nan 8.300 nan 0.000 0.487 238 N N 1.112 119.715 118.700 -0.162 0.000 2.037 238 N HA -0.244 4.503 4.740 0.012 0.000 0.196 238 N C 1.776 177.248 175.510 -0.062 0.000 1.034 238 N CA 2.026 55.000 53.050 -0.126 0.000 0.861 238 N CB -0.337 38.126 38.487 -0.041 0.000 1.039 238 N HN 0.210 nan 8.380 nan 0.000 0.427 239 I N -0.371 120.156 120.570 -0.072 0.000 2.179 239 I HA -0.223 3.954 4.170 0.012 0.000 0.242 239 I C 2.135 178.194 176.117 -0.097 0.000 1.088 239 I CA 0.530 61.784 61.300 -0.077 0.000 1.357 239 I CB -0.317 37.635 38.000 -0.081 0.000 1.051 239 I HN 0.290 nan 8.210 nan 0.000 0.409 240 L N 0.589 121.740 121.223 -0.120 0.000 2.021 240 L HA -0.241 4.106 4.340 0.012 0.000 0.215 240 L C 2.352 179.162 176.870 -0.100 0.000 1.074 240 L CA 1.972 56.739 54.840 -0.121 0.000 0.760 240 L CB -0.593 41.377 42.059 -0.148 0.000 0.889 240 L HN -0.004 nan 8.230 nan 0.000 0.433 241 V N -0.331 119.534 119.914 -0.082 0.000 2.323 241 V HA -0.253 3.875 4.120 0.012 0.000 0.244 241 V C 2.482 178.487 176.094 -0.148 0.000 1.041 241 V CA 1.794 64.036 62.300 -0.097 0.000 1.025 241 V CB -0.635 31.156 31.823 -0.054 0.000 0.656 241 V HN 0.631 nan 8.190 nan 0.000 0.451 242 E N -0.489 119.634 120.200 -0.129 0.000 2.501 242 E HA -0.189 4.168 4.350 0.012 0.000 0.203 242 E C 1.848 178.355 176.600 -0.155 0.000 1.072 242 E CA 1.293 57.605 56.400 -0.148 0.000 0.885 242 E CB 0.059 29.698 29.700 -0.100 0.000 0.813 242 E HN 0.625 nan 8.360 nan 0.000 0.556 243 T N 0.948 115.418 114.554 -0.140 0.000 2.755 243 T HA -0.037 4.320 4.350 0.012 0.000 0.251 243 T C 0.892 175.509 174.700 -0.138 0.000 1.044 243 T CA 0.715 62.741 62.100 -0.123 0.000 1.154 243 T CB -0.071 68.738 68.868 -0.098 0.000 0.866 243 T HN 0.213 nan 8.240 nan 0.000 0.416 244 N N 2.292 120.909 118.700 -0.138 0.000 2.926 244 N HA 0.205 4.952 4.740 0.012 0.000 0.284 244 N C -0.959 174.408 175.510 -0.238 0.000 1.303 244 N CA 0.227 53.206 53.050 -0.118 0.000 1.062 244 N CB -0.067 38.390 38.487 -0.049 0.000 1.389 244 N HN 0.162 nan 8.380 nan 0.000 0.538 245 L N 0.993 122.027 121.223 -0.316 0.000 2.795 245 L HA 0.296 4.643 4.340 0.012 0.000 0.260 245 L C -2.458 174.157 176.870 -0.425 0.000 0.935 245 L CA -1.629 52.881 54.840 -0.551 0.000 0.985 245 L CB 2.247 43.910 42.059 -0.660 0.000 1.433 245 L HN -0.020 nan 8.230 nan 0.000 0.447 246 P HA 0.139 nan 4.420 nan 0.000 0.271 246 P C -0.789 176.364 177.300 -0.245 0.000 1.233 246 P CA -0.419 62.533 63.100 -0.246 0.000 0.789 246 P CB 0.534 32.160 31.700 -0.123 0.000 0.951 247 K N 1.160 121.465 120.400 -0.159 0.000 2.121 247 K HA 0.118 4.445 4.320 0.012 0.000 0.235 247 K C 0.355 176.849 176.600 -0.176 0.000 1.200 247 K CA 0.136 56.327 56.287 -0.160 0.000 1.115 247 K CB -1.530 30.905 32.500 -0.108 0.000 1.474 247 K HN 0.512 nan 8.250 nan 0.000 0.295 248 T N 0.023 114.403 114.554 -0.290 0.000 2.939 248 T HA 0.027 4.384 4.350 0.012 0.000 0.312 248 T C -1.138 173.327 174.700 -0.392 0.000 1.064 248 T CA -0.898 60.895 62.100 -0.512 0.000 1.136 248 T CB 0.415 68.614 68.868 -1.114 0.000 1.035 248 T HN 0.267 nan 8.240 nan 0.000 0.538 249 P HA 0.173 nan 4.420 nan 0.000 0.257 249 P C -0.563 176.762 177.300 0.041 0.000 1.325 249 P CA -0.039 63.036 63.100 -0.042 0.000 0.850 249 P CB -0.344 31.401 31.700 0.075 0.000 1.324 250 Y N -3.017 117.313 120.300 0.050 0.000 2.669 250 Y HA 0.751 5.308 4.550 0.012 0.000 0.335 250 Y C -0.394 175.561 175.900 0.090 0.000 1.116 250 Y CA -2.325 55.813 58.100 0.065 0.000 1.081 250 Y CB 0.480 38.993 38.460 0.088 0.000 1.297 250 Y HN -0.329 nan 8.280 nan 0.000 0.484 251 M N 2.734 122.577 119.600 0.407 0.000 2.084 251 M HA 0.307 4.794 4.480 0.012 0.000 0.351 251 M C -0.234 176.396 176.300 0.550 0.000 1.240 251 M CA -0.197 55.302 55.300 0.331 0.000 1.083 251 M CB 0.835 33.599 32.600 0.275 0.000 1.593 251 M HN 0.813 nan 8.290 nan 0.000 0.463 252 T N 4.298 119.053 114.554 0.335 0.000 2.851 252 T HA 0.114 4.471 4.350 0.012 0.000 0.298 252 T C 0.859 175.641 174.700 0.137 0.000 0.977 252 T CA -0.073 62.227 62.100 0.332 0.000 1.126 252 T CB 0.194 69.166 68.868 0.174 0.000 0.916 252 T HN 0.694 nan 8.240 nan 0.000 0.529 253 Y N 4.193 124.302 120.300 -0.318 0.000 2.040 253 Y HA -0.209 4.348 4.550 0.012 0.000 0.275 253 Y C 2.656 178.424 175.900 -0.220 0.000 1.171 253 Y CA 2.746 60.252 58.100 -0.990 0.000 1.123 253 Y CB -0.998 36.986 38.460 -0.794 0.000 0.963 253 Y HN 0.749 nan 8.280 nan 0.000 0.493 254 T N -0.306 114.224 114.554 -0.041 0.000 2.778 254 T HA -0.169 4.188 4.350 0.012 0.000 0.269 254 T C 1.766 176.437 174.700 -0.047 0.000 1.050 254 T CA 1.570 63.644 62.100 -0.042 0.000 1.137 254 T CB -0.940 68.104 68.868 0.294 0.000 0.860 254 T HN 0.637 nan 8.240 nan 0.000 0.468 255 G N -0.303 108.502 108.800 0.010 0.000 2.623 255 G HA2 0.251 4.218 3.960 0.012 0.000 0.214 255 G HA3 0.251 4.218 3.960 0.012 0.000 0.214 255 G C 1.626 176.593 174.900 0.111 0.000 1.138 255 G CA 0.759 45.892 45.100 0.055 0.000 0.794 255 G HN 0.556 nan 8.290 nan 0.000 0.535 256 A N 1.789 124.643 122.820 0.057 0.000 1.832 256 A HA 0.029 4.356 4.320 0.012 0.000 0.214 256 A C 2.369 180.059 177.584 0.176 0.000 1.200 256 A CA 1.430 53.569 52.037 0.170 0.000 0.610 256 A CB -0.567 18.577 19.000 0.240 0.000 0.842 256 A HN 0.664 nan 8.150 nan 0.000 0.444 257 I N -2.005 118.533 120.570 -0.054 0.000 2.361 257 I HA -0.136 4.041 4.170 0.012 0.000 0.251 257 I C 2.151 178.335 176.117 0.111 0.000 1.133 257 I CA 1.831 63.111 61.300 -0.033 0.000 1.413 257 I CB -0.226 37.645 38.000 -0.214 0.000 1.073 257 I HN 0.313 nan 8.210 nan 0.000 0.424 258 I N -0.028 120.624 120.570 0.137 0.000 2.756 258 I HA -0.217 3.960 4.170 0.012 0.000 0.262 258 I C 1.993 178.381 176.117 0.452 0.000 1.225 258 I CA 1.172 62.617 61.300 0.242 0.000 1.472 258 I CB 0.014 38.099 38.000 0.142 0.000 1.094 258 I HN 0.439 nan 8.210 nan 0.000 0.454 259 F N -0.224 119.896 119.950 0.283 0.000 2.553 259 F HA 0.071 4.606 4.527 0.013 0.000 0.282 259 F C 2.064 178.079 175.800 0.359 0.000 1.089 259 F CA 0.405 58.643 58.000 0.397 0.000 1.411 259 F CB -0.133 39.002 39.000 0.225 0.000 1.125 259 F HN -0.109 nan 8.300 nan 0.000 0.610 260 M N 0.708 120.505 119.600 0.329 0.000 2.089 260 M HA -0.244 4.243 4.480 0.012 0.000 0.257 260 M C 1.942 178.386 176.300 0.240 0.000 1.071 260 M CA 1.936 57.381 55.300 0.241 0.000 1.096 260 M CB -0.456 32.277 32.600 0.221 0.000 1.330 260 M HN 0.237 nan 8.290 nan 0.000 0.403 261 I N 0.117 120.800 120.570 0.189 0.000 2.113 261 I HA -0.359 3.818 4.170 0.012 0.000 0.242 261 I C 2.272 178.472 176.117 0.138 0.000 1.064 261 I CA 1.981 63.343 61.300 0.103 0.000 1.320 261 I CB -1.854 36.042 38.000 -0.172 0.000 1.028 261 I HN 0.354 nan 8.210 nan 0.000 0.406 262 Y N 0.460 120.742 120.300 -0.031 0.000 2.228 262 Y HA -0.270 4.286 4.550 0.011 0.000 0.285 262 Y C 2.415 178.361 175.900 0.076 0.000 1.178 262 Y CA 1.190 59.262 58.100 -0.048 0.000 1.202 262 Y CB -0.536 37.807 38.460 -0.195 0.000 0.974 262 Y HN 0.110 nan 8.280 nan 0.000 0.527 263 L N -1.759 119.583 121.223 0.198 0.000 2.046 263 L HA -0.198 4.149 4.340 0.012 0.000 0.208 263 L C 2.003 178.984 176.870 0.186 0.000 1.077 263 L CA 1.572 56.519 54.840 0.179 0.000 0.747 263 L CB -1.479 40.638 42.059 0.096 0.000 0.896 263 L HN 0.134 nan 8.230 nan 0.000 0.432 264 F N -2.256 117.738 119.950 0.074 0.000 2.408 264 F HA -0.192 4.341 4.527 0.011 0.000 0.300 264 F C 2.117 177.902 175.800 -0.025 0.000 1.090 264 F CA 0.876 58.856 58.000 -0.032 0.000 1.427 264 F CB -0.685 38.352 39.000 0.063 0.000 1.070 264 F HN 0.069 nan 8.300 nan 0.000 0.549 265 Y N -2.689 117.709 120.300 0.163 0.000 2.397 265 Y HA -0.081 4.475 4.550 0.011 0.000 0.292 265 Y C 2.191 178.216 175.900 0.208 0.000 1.115 265 Y CA 0.574 58.748 58.100 0.122 0.000 1.208 265 Y CB -0.416 38.054 38.460 0.017 0.000 1.046 265 Y HN 0.007 nan 8.280 nan 0.000 0.552 266 F N 0.172 120.243 119.950 0.201 0.000 2.053 266 F HA -0.167 4.367 4.527 0.013 0.000 0.292 266 F C 2.534 178.408 175.800 0.123 0.000 1.125 266 F CA 1.537 59.621 58.000 0.140 0.000 1.193 266 F CB -1.007 38.048 39.000 0.091 0.000 0.996 266 F HN -0.108 nan 8.300 nan 0.000 0.470 267 V N 0.096 120.047 119.914 0.061 0.000 2.332 267 V HA -0.185 3.942 4.120 0.012 0.000 0.248 267 V C 2.397 178.637 176.094 0.244 0.000 1.055 267 V CA 1.742 64.050 62.300 0.014 0.000 1.038 267 V CB -1.966 29.828 31.823 -0.050 0.000 0.651 267 V HN 0.408 nan 8.190 nan 0.000 0.450 268 A N 0.551 123.588 122.820 0.362 0.000 1.870 268 A HA -0.224 4.103 4.320 0.012 0.000 0.219 268 A C 2.480 180.270 177.584 0.344 0.000 1.224 268 A CA 3.250 55.657 52.037 0.616 0.000 0.650 268 A CB -1.409 17.835 19.000 0.406 0.000 0.836 268 A HN 0.575 nan 8.150 nan 0.000 0.454 269 V N 0.556 120.579 119.914 0.182 0.000 2.231 269 V HA -0.331 3.796 4.120 0.012 0.000 0.248 269 V C 2.486 178.621 176.094 0.069 0.000 1.054 269 V CA 2.164 64.523 62.300 0.097 0.000 1.015 269 V CB -0.727 31.122 31.823 0.043 0.000 0.638 269 V HN 0.565 nan 8.190 nan 0.000 0.444 270 I N -0.161 120.377 120.570 -0.053 0.000 2.091 270 I HA -0.308 3.869 4.170 0.012 0.000 0.240 270 I C 2.597 178.754 176.117 0.067 0.000 1.046 270 I CA 2.141 63.403 61.300 -0.063 0.000 1.306 270 I CB -1.486 36.434 38.000 -0.134 0.000 1.018 270 I HN 0.510 nan 8.210 nan 0.000 0.404 271 E N 1.332 121.615 120.200 0.139 0.000 2.035 271 E HA -0.231 4.126 4.350 0.012 0.000 0.204 271 E C 2.299 179.010 176.600 0.186 0.000 1.025 271 E CA 2.893 59.376 56.400 0.139 0.000 0.835 271 E CB -0.407 29.374 29.700 0.135 0.000 0.764 271 E HN 0.392 nan 8.360 nan 0.000 0.457 272 V N -0.390 119.681 119.914 0.261 0.000 2.370 272 V HA -0.251 3.876 4.120 0.012 0.000 0.252 272 V C 2.362 178.674 176.094 0.363 0.000 1.068 272 V CA 2.658 65.129 62.300 0.284 0.000 1.061 272 V CB -1.505 30.451 31.823 0.222 0.000 0.656 272 V HN 0.158 nan 8.190 nan 0.000 0.455 273 T N 0.170 114.921 114.554 0.330 0.000 2.746 273 T HA -0.097 4.260 4.350 0.012 0.000 0.267 273 T C 1.926 176.741 174.700 0.193 0.000 1.039 273 T CA 1.868 64.160 62.100 0.320 0.000 1.142 273 T CB -0.217 68.770 68.868 0.198 0.000 0.866 273 T HN 0.407 nan 8.240 nan 0.000 0.444 274 V N 1.714 121.718 119.914 0.149 0.000 2.302 274 V HA -0.097 4.030 4.120 0.012 0.000 0.243 274 V C 2.557 178.719 176.094 0.113 0.000 1.036 274 V CA 1.438 63.809 62.300 0.119 0.000 1.020 274 V CB -0.614 31.248 31.823 0.065 0.000 0.657 274 V HN 0.473 nan 8.190 nan 0.000 0.453 275 Q N -0.492 119.367 119.800 0.098 0.000 2.585 275 Q HA -0.286 4.061 4.340 0.012 0.000 0.219 275 Q C 1.732 177.797 176.000 0.108 0.000 0.984 275 Q CA 2.035 57.881 55.803 0.072 0.000 0.915 275 Q CB -0.179 28.599 28.738 0.067 0.000 0.967 275 Q HN 0.883 nan 8.270 nan 0.000 0.530 276 H N -1.549 117.537 119.070 0.027 0.000 2.481 276 H HA 0.020 4.580 4.556 0.007 0.000 0.291 276 H C 1.381 176.679 175.328 -0.050 0.000 1.009 276 H CA 0.633 56.647 56.048 -0.056 0.000 1.282 276 H CB -0.269 29.338 29.762 -0.259 0.000 1.457 276 H HN 0.261 nan 8.280 nan 0.000 0.525 277 Y N 0.581 120.831 120.300 -0.083 0.000 2.274 277 Y HA -0.153 4.404 4.550 0.012 0.000 0.290 277 Y C 1.831 177.652 175.900 -0.132 0.000 1.145 277 Y CA 1.314 59.345 58.100 -0.115 0.000 1.203 277 Y CB 0.063 38.497 38.460 -0.043 0.000 0.984 277 Y HN 0.201 nan 8.280 nan 0.000 0.533 278 L N 0.265 121.454 121.223 -0.057 0.000 2.007 278 L HA -0.224 4.123 4.340 0.012 0.000 0.205 278 L C 2.500 179.261 176.870 -0.182 0.000 1.073 278 L CA 1.731 56.498 54.840 -0.122 0.000 0.744 278 L CB -0.660 41.369 42.059 -0.050 0.000 0.898 278 L HN 0.107 nan 8.230 nan 0.000 0.435 279 K N 0.499 120.799 120.400 -0.166 0.000 2.360 279 K HA -0.153 4.174 4.320 0.012 0.000 0.201 279 K C 1.590 178.044 176.600 -0.244 0.000 1.046 279 K CA 1.632 57.815 56.287 -0.173 0.000 0.940 279 K CB 0.142 32.564 32.500 -0.131 0.000 0.748 279 K HN 0.398 nan 8.250 nan 0.000 0.465 280 V N -2.894 116.812 119.914 -0.347 0.000 3.523 280 V HA 0.145 4.272 4.120 0.012 0.000 0.255 280 V C 0.959 176.867 176.094 -0.310 0.000 1.226 280 V CA 0.202 62.299 62.300 -0.339 0.000 1.092 280 V CB 0.224 31.793 31.823 -0.423 0.000 0.817 280 V HN 0.090 nan 8.190 nan 0.000 0.458 281 E N 1.677 121.653 120.200 -0.374 0.000 2.322 281 E HA 0.162 4.519 4.350 0.012 0.000 0.195 281 E C 0.365 176.840 176.600 -0.208 0.000 1.198 281 E CA 0.313 56.508 56.400 -0.341 0.000 1.132 281 E CB -0.243 29.186 29.700 -0.450 0.000 1.213 281 E HN 0.619 nan 8.360 nan 0.000 0.450 282 S N 1.166 116.762 115.700 -0.174 0.000 3.317 282 S HA -0.242 4.235 4.470 0.012 0.000 0.358 282 S C 0.476 175.012 174.600 -0.107 0.000 0.945 282 S CA 0.871 58.997 58.200 -0.123 0.000 1.279 282 S CB -0.885 62.255 63.200 -0.099 0.000 0.905 282 S HN 0.535 nan 8.310 nan 0.000 0.507 283 Q N -0.931 118.801 119.800 -0.113 0.000 2.632 283 Q HA 0.203 4.550 4.340 0.012 0.000 0.352 283 Q C -2.356 173.594 176.000 -0.083 0.000 0.821 283 Q CA -1.391 54.358 55.803 -0.090 0.000 1.060 283 Q CB 0.730 29.413 28.738 -0.091 0.000 1.429 283 Q HN 0.233 nan 8.270 nan 0.000 0.391 284 P HA -0.073 nan 4.420 nan 0.000 0.223 284 P C 1.070 178.332 177.300 -0.063 0.000 1.151 284 P CA 1.180 64.238 63.100 -0.070 0.000 0.787 284 P CB 0.204 31.867 31.700 -0.062 0.000 0.788 285 A N 0.056 122.840 122.820 -0.060 0.000 1.929 285 A HA -0.316 4.011 4.320 0.012 0.000 0.221 285 A C 2.397 179.944 177.584 -0.062 0.000 1.211 285 A CA 2.486 54.490 52.037 -0.056 0.000 0.657 285 A CB -1.067 17.903 19.000 -0.051 0.000 0.827 285 A HN 0.071 nan 8.150 nan 0.000 0.462 286 R N -1.218 119.244 120.500 -0.063 0.000 2.064 286 R HA 0.283 4.630 4.340 0.012 0.000 0.221 286 R C 2.443 178.698 176.300 -0.075 0.000 1.136 286 R CA 1.481 57.542 56.100 -0.065 0.000 0.980 286 R CB -0.947 29.319 30.300 -0.056 0.000 0.876 286 R HN 0.407 nan 8.270 nan 0.000 0.437 287 A N 0.611 123.390 122.820 -0.069 0.000 1.881 287 A HA -0.214 4.113 4.320 0.012 0.000 0.219 287 A C 2.127 179.660 177.584 -0.086 0.000 1.215 287 A CA 2.285 54.282 52.037 -0.067 0.000 0.648 287 A CB -1.296 17.670 19.000 -0.057 0.000 0.832 287 A HN 0.445 nan 8.150 nan 0.000 0.455 288 A N -1.290 121.480 122.820 -0.084 0.000 2.252 288 A HA 0.269 4.596 4.320 0.012 0.000 0.207 288 A C 2.048 179.557 177.584 -0.125 0.000 1.194 288 A CA 1.430 53.407 52.037 -0.101 0.000 0.809 288 A CB -0.541 18.413 19.000 -0.077 0.000 0.814 288 A HN 0.577 nan 8.150 nan 0.000 0.482 289 S N -0.553 115.074 115.700 -0.121 0.000 2.412 289 S HA 0.042 4.519 4.470 0.012 0.000 0.223 289 S C 1.818 176.312 174.600 -0.178 0.000 1.048 289 S CA 0.615 58.735 58.200 -0.133 0.000 0.954 289 S CB -0.342 62.796 63.200 -0.104 0.000 0.840 289 S HN 0.482 nan 8.310 nan 0.000 0.503 290 I N 1.723 122.190 120.570 -0.173 0.000 2.045 290 I HA -0.212 3.966 4.170 0.012 0.000 0.233 290 I C 2.538 178.449 176.117 -0.343 0.000 1.048 290 I CA 1.863 63.028 61.300 -0.225 0.000 1.313 290 I CB -1.209 36.690 38.000 -0.167 0.000 1.043 290 I HN 0.346 nan 8.210 nan 0.000 0.393 291 T N 0.652 115.021 114.554 -0.309 0.000 2.684 291 T HA -0.301 4.056 4.350 0.012 0.000 0.267 291 T C 2.021 176.416 174.700 -0.508 0.000 1.032 291 T CA 1.413 63.276 62.100 -0.395 0.000 1.155 291 T CB -0.462 68.280 68.868 -0.210 0.000 0.857 291 T HN 0.205 nan 8.240 nan 0.000 0.457 292 R N 1.024 121.298 120.500 -0.376 0.000 2.103 292 R HA -0.025 4.322 4.340 0.012 0.000 0.242 292 R C 2.640 178.694 176.300 -0.410 0.000 1.142 292 R CA 1.908 57.791 56.100 -0.361 0.000 0.960 292 R CB -0.991 29.169 30.300 -0.234 0.000 0.858 292 R HN 0.552 nan 8.270 nan 0.000 0.439 293 A N -0.649 121.927 122.820 -0.407 0.000 1.887 293 A HA 0.004 4.331 4.320 0.012 0.000 0.212 293 A C 2.287 179.522 177.584 -0.581 0.000 1.198 293 A CA 1.040 52.842 52.037 -0.391 0.000 0.628 293 A CB -0.417 18.406 19.000 -0.295 0.000 0.847 293 A HN 0.283 nan 8.150 nan 0.000 0.449 294 S N 0.675 115.876 115.700 -0.832 0.000 2.393 294 S HA -0.290 4.187 4.470 0.012 0.000 0.234 294 S C 1.905 175.637 174.600 -1.445 0.000 1.064 294 S CA 2.043 59.364 58.200 -1.465 0.000 1.088 294 S CB -0.540 61.432 63.200 -2.047 0.000 0.939 294 S HN 0.790 nan 8.310 nan 0.000 0.448 295 R N 0.131 119.951 120.500 -1.135 0.000 2.357 295 R HA 0.118 4.465 4.340 0.012 0.000 0.202 295 R C 1.201 177.285 176.300 -0.360 0.000 1.047 295 R CA 0.728 56.377 56.100 -0.752 0.000 1.034 295 R CB -0.173 29.329 30.300 -1.330 0.000 0.875 295 R HN 0.337 nan 8.270 nan 0.000 0.473 296 I N 0.069 120.408 120.570 -0.386 0.000 3.812 296 I HA 0.175 4.352 4.170 0.012 0.000 0.292 296 I C 2.169 178.191 176.117 -0.157 0.000 1.206 296 I CA 0.642 61.824 61.300 -0.196 0.000 1.370 296 I CB -0.499 37.409 38.000 -0.153 0.000 1.328 296 I HN 0.193 nan 8.210 nan 0.000 0.453 297 A N 1.145 123.834 122.820 -0.219 0.000 1.865 297 A HA -0.201 4.126 4.320 0.012 0.000 0.217 297 A C 2.296 179.973 177.584 0.155 0.000 1.191 297 A CA 1.558 53.564 52.037 -0.052 0.000 0.623 297 A CB -1.144 17.807 19.000 -0.082 0.000 0.826 297 A HN 0.335 nan 8.150 nan 0.000 0.444 298 F N 0.176 119.999 119.950 -0.211 0.000 2.043 298 F HA -0.171 4.363 4.527 0.012 0.000 0.297 298 F C -0.079 175.700 175.800 -0.036 0.000 1.121 298 F CA 1.448 59.362 58.000 -0.144 0.000 1.199 298 F CB -1.495 37.267 39.000 -0.396 0.000 0.968 298 F HN 0.208 nan 8.300 nan 0.000 0.478 299 P HA -0.154 nan 4.420 nan 0.000 0.216 299 P C 1.708 179.167 177.300 0.265 0.000 1.153 299 P CA 1.283 64.437 63.100 0.091 0.000 0.858 299 P CB -0.070 31.614 31.700 -0.027 0.000 0.789 300 V N -0.216 119.808 119.914 0.184 0.000 2.216 300 V HA -0.213 3.914 4.120 0.012 0.000 0.243 300 V C 2.459 178.711 176.094 0.263 0.000 1.044 300 V CA 2.047 64.457 62.300 0.183 0.000 0.995 300 V CB -1.431 30.456 31.823 0.108 0.000 0.633 300 V HN -0.086 nan 8.190 nan 0.000 0.446 301 V N -0.326 119.764 119.914 0.294 0.000 2.527 301 V HA -0.328 3.799 4.120 0.012 0.000 0.255 301 V C 2.070 178.483 176.094 0.532 0.000 1.081 301 V CA 2.508 65.014 62.300 0.345 0.000 1.092 301 V CB -1.041 30.956 31.823 0.290 0.000 0.673 301 V HN 0.522 nan 8.190 nan 0.000 0.470 302 F N 0.729 120.972 119.950 0.489 0.000 2.009 302 F HA -0.114 4.420 4.527 0.013 0.000 0.293 302 F C 2.145 178.021 175.800 0.127 0.000 1.156 302 F CA 1.896 60.003 58.000 0.179 0.000 1.168 302 F CB -0.585 38.469 39.000 0.091 0.000 0.981 302 F HN 0.116 nan 8.300 nan 0.000 0.475 303 L N 0.193 121.606 121.223 0.316 0.000 2.197 303 L HA -0.208 4.139 4.340 0.012 0.000 0.215 303 L C 1.922 178.829 176.870 0.063 0.000 1.095 303 L CA 1.575 56.506 54.840 0.152 0.000 0.764 303 L CB -0.990 41.203 42.059 0.224 0.000 0.897 303 L HN 0.376 nan 8.230 nan 0.000 0.436 304 L N -0.551 120.737 121.223 0.107 0.000 2.034 304 L HA 0.032 4.379 4.340 0.012 0.000 0.203 304 L C 2.601 179.507 176.870 0.061 0.000 1.074 304 L CA 1.886 56.778 54.840 0.086 0.000 0.748 304 L CB -0.977 41.152 42.059 0.117 0.000 0.905 304 L HN 0.258 nan 8.230 nan 0.000 0.439 305 A N -0.641 122.226 122.820 0.078 0.000 1.948 305 A HA -0.289 4.038 4.320 0.012 0.000 0.220 305 A C 2.098 179.677 177.584 -0.009 0.000 1.177 305 A CA 2.344 54.422 52.037 0.068 0.000 0.636 305 A CB -1.018 18.070 19.000 0.147 0.000 0.815 305 A HN 0.613 nan 8.150 nan 0.000 0.449 306 N N -0.676 117.927 118.700 -0.161 0.000 2.188 306 N HA -0.039 4.708 4.740 0.012 0.000 0.184 306 N C 1.484 177.008 175.510 0.023 0.000 1.018 306 N CA 1.243 54.208 53.050 -0.142 0.000 0.858 306 N CB -0.283 38.009 38.487 -0.325 0.000 0.989 306 N HN 0.518 nan 8.380 nan 0.000 0.426 307 I N 0.398 120.987 120.570 0.031 0.000 2.179 307 I HA -0.241 3.936 4.170 0.012 0.000 0.242 307 I C 1.567 177.775 176.117 0.152 0.000 1.088 307 I CA 0.668 62.015 61.300 0.078 0.000 1.357 307 I CB -0.132 37.894 38.000 0.044 0.000 1.051 307 I HN 0.154 nan 8.210 nan 0.000 0.409 308 I N -0.191 120.453 120.570 0.125 0.000 2.118 308 I HA -0.298 3.879 4.170 0.012 0.000 0.241 308 I C 2.474 178.760 176.117 0.283 0.000 1.070 308 I CA 1.699 63.103 61.300 0.174 0.000 1.327 308 I CB -1.363 36.714 38.000 0.129 0.000 1.034 308 I HN 0.203 nan 8.210 nan 0.000 0.405 309 L N 0.982 122.360 121.223 0.258 0.000 1.948 309 L HA -0.130 4.217 4.340 0.012 0.000 0.212 309 L C 2.700 179.897 176.870 0.545 0.000 1.074 309 L CA 2.345 57.415 54.840 0.383 0.000 0.753 309 L CB -1.152 41.097 42.059 0.318 0.000 0.888 309 L HN 0.257 nan 8.230 nan 0.000 0.432 310 A N -0.822 122.271 122.820 0.456 0.000 1.909 310 A HA -0.386 3.941 4.320 0.012 0.000 0.221 310 A C 2.327 180.099 177.584 0.314 0.000 1.223 310 A CA 2.648 54.882 52.037 0.328 0.000 0.658 310 A CB -1.494 17.552 19.000 0.077 0.000 0.831 310 A HN 0.556 nan 8.150 nan 0.000 0.462 311 F N -0.031 120.022 119.950 0.172 0.000 2.075 311 F HA -0.152 4.382 4.527 0.012 0.000 0.297 311 F C 1.870 177.802 175.800 0.219 0.000 1.113 311 F CA 1.940 60.036 58.000 0.160 0.000 1.218 311 F CB -0.496 38.569 39.000 0.109 0.000 0.984 311 F HN 0.196 nan 8.300 nan 0.000 0.472 312 L N -0.361 121.029 121.223 0.278 0.000 2.151 312 L HA -0.262 4.085 4.340 0.012 0.000 0.215 312 L C 1.724 178.539 176.870 -0.091 0.000 1.084 312 L CA 1.905 56.775 54.840 0.050 0.000 0.764 312 L CB -1.098 41.017 42.059 0.093 0.000 0.891 312 L HN 0.267 nan 8.230 nan 0.000 0.435 313 F N -2.690 117.343 119.950 0.138 0.000 2.287 313 F HA -0.001 4.533 4.527 0.012 0.000 0.276 313 F C 1.984 177.814 175.800 0.050 0.000 1.047 313 F CA 0.966 59.059 58.000 0.154 0.000 1.194 313 F CB -0.529 38.683 39.000 0.354 0.000 1.118 313 F HN -0.119 nan 8.300 nan 0.000 0.556 314 F N 0.231 120.215 119.950 0.057 0.000 2.206 314 F HA 0.048 4.582 4.527 0.012 0.000 0.298 314 F C 2.537 178.262 175.800 -0.124 0.000 1.090 314 F CA 1.081 59.039 58.000 -0.070 0.000 1.323 314 F CB -1.550 37.345 39.000 -0.174 0.000 1.028 314 F HN -0.022 nan 8.300 nan 0.000 0.492 315 G N -1.676 107.097 108.800 -0.044 0.000 2.776 315 G HA2 -0.037 3.930 3.960 0.012 0.000 0.209 315 G HA3 -0.037 3.930 3.960 0.012 0.000 0.209 315 G C 0.104 174.774 174.900 -0.383 0.000 1.145 315 G CA 0.190 45.100 45.100 -0.316 0.000 0.791 315 G HN 0.277 nan 8.290 nan 0.000 0.530 316 F N 0.000 119.721 119.950 -0.382 0.000 2.286 316 F HA 0.000 4.534 4.527 0.012 0.000 0.279 316 F CA 0.000 57.835 58.000 -0.275 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