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 2pjx_1_A DATA FIRST_RESID 8 DATA SEQUENCE RGLKSVVWRK IKTAVFDDCR KEGEWKIMLL DEFTTKLLSS CCKMTDLLEE DATA SEQUENCE GITVIENIYK NREPVRQMKA LYFISPTPKS VDCFLRDFGS KSEKKYKAAY DATA SEQUENCE IYFTDFCPDS LFNKIKASCS KSIRRCKEIN ISFIPQESQV YTLDVPDAFY DATA SEQUENCE YCYSPDPSNA SRKEVVMEAM AEQIVTVCAT LDENPGVRYK SKPLDNASKL DATA SEQUENCE AQLVEKKLED YYKIDEKGLI KGKTQSQLLI IDRGFDPVST VLHELTFQAM DATA SEQUENCE AYDLLPIEND TYKYXXXXXX XEAVLEEDDD LWVRVRHRHI AVVLEEIXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXKMPHF RKQISKQVVH LNLAEDCMNK DATA SEQUENCE FKLNIEKLCK TEQDLALGTD AEGQRVKDSM LVLLPVLLNK NHDNCDKIRA DATA SEQUENCE VLLYIFGING TTEENLDRLI HNVKIEDDSD MIRNWSHLGV PIVPPSQQAK DATA SEQUENCE PLRKDRSAEE TFQLSRWTPF IKDIMEDAID NRLDSKEWPY CSRCXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXK NGSRLIIFVI GGITYSEMRC AYEVSQAHKS DATA SEQUENCE CEVIIGSTHI LTPRKLLDDI KMLNKSK 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.331 176.300 0.052 0.000 0.893 8 R CA 0.000 56.128 56.100 0.047 0.000 0.921 8 R CB 0.000 30.319 30.300 0.031 0.000 0.687 9 G N 1.083 109.926 108.800 0.072 0.000 2.537 9 G HA2 0.389 4.349 3.960 0.000 0.000 0.273 9 G HA3 0.389 4.349 3.960 0.000 0.000 0.273 9 G C 0.481 175.451 174.900 0.117 0.000 1.189 9 G CA -0.465 44.687 45.100 0.086 0.000 0.881 9 G HN 0.014 nan 8.290 nan 0.000 0.535 10 L N 0.639 121.944 121.223 0.138 0.000 1.994 10 L HA -0.071 4.269 4.340 0.000 0.000 0.208 10 L C 3.009 180.011 176.870 0.220 0.000 1.071 10 L CA 2.339 57.293 54.840 0.189 0.000 0.745 10 L CB -0.433 41.764 42.059 0.230 0.000 0.892 10 L HN 0.787 nan 8.230 nan 0.000 0.431 11 K N -1.840 118.685 120.400 0.208 0.000 2.362 11 K HA -0.107 4.213 4.320 0.000 0.000 0.200 11 K C 2.090 178.813 176.600 0.206 0.000 1.046 11 K CA 1.417 57.822 56.287 0.197 0.000 0.952 11 K CB -0.447 32.156 32.500 0.171 0.000 0.753 11 K HN 0.312 nan 8.250 nan 0.000 0.466 12 S N 0.851 116.664 115.700 0.188 0.000 2.362 12 S HA -0.059 4.411 4.470 0.000 0.000 0.221 12 S C 2.024 176.752 174.600 0.213 0.000 1.032 12 S CA 0.704 59.026 58.200 0.203 0.000 0.973 12 S CB -0.237 63.053 63.200 0.150 0.000 0.849 12 S HN 0.207 nan 8.310 nan 0.000 0.465 13 V N 1.833 121.847 119.914 0.168 0.000 2.255 13 V HA -0.169 3.951 4.120 0.000 0.000 0.247 13 V C 2.549 178.726 176.094 0.138 0.000 1.051 13 V CA 2.081 64.465 62.300 0.140 0.000 1.018 13 V CB -0.756 31.147 31.823 0.133 0.000 0.641 13 V HN 0.449 nan 8.190 nan 0.000 0.445 14 V N -0.402 119.613 119.914 0.169 0.000 2.252 14 V HA -0.338 3.782 4.120 0.000 0.000 0.249 14 V C 2.103 178.265 176.094 0.114 0.000 1.056 14 V CA 2.657 65.026 62.300 0.115 0.000 1.022 14 V CB -0.858 31.004 31.823 0.066 0.000 0.641 14 V HN 0.831 nan 8.190 nan 0.000 0.445 15 W N 1.215 122.536 121.300 0.035 0.000 2.333 15 W HA -0.233 4.427 4.660 0.000 0.000 0.316 15 W C 2.659 179.198 176.519 0.034 0.000 1.215 15 W CA 1.933 59.303 57.345 0.042 0.000 1.278 15 W CB -0.375 29.119 29.460 0.056 0.000 1.154 15 W HN 0.142 nan 8.180 nan 0.000 0.486 16 R N 0.507 120.970 120.500 -0.062 0.000 2.117 16 R HA -0.242 4.098 4.340 0.000 0.000 0.243 16 R C 2.436 178.599 176.300 -0.229 0.000 1.143 16 R CA 2.420 58.418 56.100 -0.169 0.000 0.968 16 R CB -0.448 29.863 30.300 0.020 0.000 0.863 16 R HN 0.163 nan 8.270 nan 0.000 0.444 17 K N 0.551 120.861 120.400 -0.149 0.000 2.007 17 K HA -0.102 4.219 4.320 0.000 0.000 0.206 17 K C 1.931 178.367 176.600 -0.274 0.000 1.047 17 K CA 1.285 57.485 56.287 -0.145 0.000 0.937 17 K CB -0.004 32.466 32.500 -0.049 0.000 0.718 17 K HN 0.014 nan 8.250 nan 0.000 0.438 18 I N 1.922 122.285 120.570 -0.343 0.000 2.145 18 I HA -0.323 3.847 4.170 0.000 0.000 0.244 18 I C 2.477 178.136 176.117 -0.762 0.000 1.075 18 I CA 1.569 62.527 61.300 -0.570 0.000 1.332 18 I CB -0.921 36.775 38.000 -0.507 0.000 1.033 18 I HN 0.370 nan 8.210 nan 0.000 0.410 19 K N 0.198 120.126 120.400 -0.785 0.000 2.097 19 K HA -0.208 4.112 4.320 0.000 0.000 0.206 19 K C 2.204 178.578 176.600 -0.376 0.000 1.049 19 K CA 2.121 58.020 56.287 -0.647 0.000 0.933 19 K CB -0.015 31.963 32.500 -0.871 0.000 0.717 19 K HN 0.434 nan 8.250 nan 0.000 0.442 20 T N -1.439 112.915 114.554 -0.333 0.000 2.983 20 T HA 0.121 4.471 4.350 0.000 0.000 0.250 20 T C 1.882 176.451 174.700 -0.219 0.000 1.037 20 T CA 0.829 62.799 62.100 -0.216 0.000 1.142 20 T CB 0.014 68.798 68.868 -0.141 0.000 0.876 20 T HN 0.178 nan 8.240 nan 0.000 0.455 21 A N 0.535 123.204 122.820 -0.252 0.000 1.930 21 A HA 0.175 4.495 4.320 0.000 0.000 0.217 21 A C 2.334 179.730 177.584 -0.312 0.000 1.175 21 A CA 1.923 53.839 52.037 -0.201 0.000 0.627 21 A CB -0.592 18.312 19.000 -0.160 0.000 0.815 21 A HN 0.471 nan 8.150 nan 0.000 0.443 22 V N -2.482 117.046 119.914 -0.642 0.000 2.870 22 V HA 0.077 4.197 4.120 0.000 0.000 0.232 22 V C 2.079 177.587 176.094 -0.977 0.000 1.161 22 V CA 0.778 62.374 62.300 -1.173 0.000 1.204 22 V CB -1.038 29.803 31.823 -1.636 0.000 1.003 22 V HN 0.520 nan 8.190 nan 0.000 0.499 23 F N 1.189 120.771 119.950 -0.614 0.000 2.084 23 F HA -0.159 4.368 4.527 0.000 0.000 0.296 23 F C 2.366 177.954 175.800 -0.354 0.000 1.111 23 F CA 1.619 59.338 58.000 -0.468 0.000 1.224 23 F CB -0.332 38.428 39.000 -0.401 0.000 0.991 23 F HN 0.181 nan 8.300 nan 0.000 0.471 24 D N -0.087 120.241 120.400 -0.121 0.000 2.263 24 D HA -0.176 4.464 4.640 0.000 0.000 0.208 24 D C 1.497 177.732 176.300 -0.108 0.000 0.971 24 D CA 1.153 55.085 54.000 -0.113 0.000 0.867 24 D CB -0.582 40.154 40.800 -0.108 0.000 0.929 24 D HN 0.287 nan 8.370 nan 0.000 0.492 25 D N -0.974 119.350 120.400 -0.127 0.000 2.269 25 D HA -0.090 4.550 4.640 0.000 0.000 0.208 25 D C 1.229 177.539 176.300 0.018 0.000 0.963 25 D CA 0.875 54.857 54.000 -0.030 0.000 0.864 25 D CB 0.239 41.062 40.800 0.039 0.000 0.936 25 D HN 0.340 nan 8.370 nan 0.000 0.505 26 C N -0.925 118.329 119.300 -0.076 0.000 3.512 26 C HA 0.505 4.965 4.460 0.000 0.000 0.276 26 C C 0.672 175.510 174.990 -0.253 0.000 1.592 26 C CA -0.993 57.924 59.018 -0.169 0.000 1.803 26 C CB -1.565 25.979 27.740 -0.326 0.000 2.996 26 C HN -0.008 nan 8.230 nan 0.000 0.590 27 R N 2.713 123.099 120.500 -0.190 0.000 2.489 27 R HA 0.282 4.622 4.340 0.000 0.000 0.287 27 R C -0.156 176.031 176.300 -0.190 0.000 1.053 27 R CA 0.847 56.817 56.100 -0.216 0.000 1.036 27 R CB 0.228 30.408 30.300 -0.200 0.000 0.966 27 R HN 0.590 nan 8.270 nan 0.000 0.432 28 K N 3.553 123.823 120.400 -0.216 0.000 2.575 28 K HA 0.082 4.402 4.320 0.000 0.000 0.236 28 K C -0.120 176.354 176.600 -0.211 0.000 0.976 28 K CA -0.342 55.849 56.287 -0.160 0.000 0.985 28 K CB 1.126 33.559 32.500 -0.112 0.000 1.198 28 K HN 0.780 nan 8.250 nan 0.000 0.464 29 E N 2.220 122.302 120.200 -0.197 0.000 2.333 29 E HA -0.167 4.183 4.350 0.000 0.000 0.200 29 E C 1.504 177.944 176.600 -0.265 0.000 1.010 29 E CA 1.668 57.915 56.400 -0.255 0.000 0.841 29 E CB 0.109 29.710 29.700 -0.166 0.000 0.757 29 E HN 0.924 nan 8.360 nan 0.000 0.508 30 G N 0.646 109.354 108.800 -0.153 0.000 2.422 30 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 30 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 30 G C 0.614 175.484 174.900 -0.050 0.000 1.146 30 G CA 1.101 46.166 45.100 -0.059 0.000 0.769 30 G HN 0.436 nan 8.290 nan 0.000 0.547 31 E N -2.205 117.887 120.200 -0.181 0.000 2.412 31 E HA 0.517 4.867 4.350 0.000 0.000 0.255 31 E C -1.223 175.235 176.600 -0.236 0.000 0.933 31 E CA -1.283 55.122 56.400 0.009 0.000 0.823 31 E CB 1.305 31.046 29.700 0.067 0.000 1.352 31 E HN 0.180 nan 8.360 nan 0.000 0.406 32 W N -0.095 121.175 121.300 -0.049 0.000 3.033 32 W HA 0.445 5.105 4.660 0.000 0.000 0.336 32 W C -0.481 175.995 176.519 -0.071 0.000 1.173 32 W CA -0.688 56.617 57.345 -0.066 0.000 1.185 32 W CB 2.680 32.106 29.460 -0.057 0.000 1.425 32 W HN 0.412 nan 8.180 nan 0.000 0.536 33 K N 1.925 122.389 120.400 0.107 0.000 2.435 33 K HA 0.548 4.868 4.320 0.000 0.000 0.251 33 K C -0.477 176.103 176.600 -0.032 0.000 0.954 33 K CA -0.949 55.335 56.287 -0.005 0.000 0.820 33 K CB 2.690 35.140 32.500 -0.083 0.000 1.292 33 K HN 0.302 nan 8.250 nan 0.000 0.436 34 I N 2.632 123.126 120.570 -0.126 0.000 2.441 34 I HA 0.235 4.405 4.170 0.000 0.000 0.287 34 I C -0.005 175.990 176.117 -0.203 0.000 1.049 34 I CA -0.229 60.954 61.300 -0.195 0.000 1.381 34 I CB 0.861 38.617 38.000 -0.407 0.000 1.409 34 I HN 0.483 nan 8.210 nan 0.000 0.523 35 M N 7.232 126.764 119.600 -0.113 0.000 2.311 35 M HA 0.509 4.989 4.480 0.000 0.000 0.325 35 M C -1.794 174.470 176.300 -0.060 0.000 1.061 35 M CA -0.655 54.608 55.300 -0.062 0.000 0.957 35 M CB 1.575 34.218 32.600 0.070 0.000 1.646 35 M HN 0.398 nan 8.290 nan 0.000 0.434 36 L N 6.307 127.474 121.223 -0.094 0.000 2.313 36 L HA 0.608 4.948 4.340 0.000 0.000 0.283 36 L C -1.217 175.692 176.870 0.066 0.000 1.013 36 L CA -0.211 54.615 54.840 -0.024 0.000 0.816 36 L CB 1.618 43.641 42.059 -0.059 0.000 1.236 36 L HN 0.661 nan 8.230 nan 0.000 0.419 37 L N 2.339 123.581 121.223 0.032 0.000 2.362 37 L HA 0.614 4.954 4.340 0.000 0.000 0.271 37 L C -0.448 176.345 176.870 -0.129 0.000 1.002 37 L CA -0.906 53.928 54.840 -0.010 0.000 0.818 37 L CB 1.850 43.911 42.059 0.004 0.000 1.298 37 L HN 0.605 nan 8.230 nan 0.000 0.420 38 D N -0.235 120.060 120.400 -0.176 0.000 2.511 38 D HA 0.099 4.739 4.640 0.000 0.000 0.276 38 D C 0.830 177.085 176.300 -0.075 0.000 1.220 38 D CA -0.595 53.180 54.000 -0.375 0.000 1.077 38 D CB 0.634 41.255 40.800 -0.299 0.000 1.126 38 D HN 0.643 nan 8.370 nan 0.000 0.583 39 E N -0.910 119.399 120.200 0.182 0.000 2.021 39 E HA -0.271 4.079 4.350 0.000 0.000 0.200 39 E C 1.866 178.562 176.600 0.160 0.000 1.015 39 E CA 1.193 57.755 56.400 0.270 0.000 0.824 39 E CB -0.338 29.586 29.700 0.373 0.000 0.762 39 E HN 0.450 nan 8.360 nan 0.000 0.454 40 F N 1.724 121.709 119.950 0.057 0.000 2.065 40 F HA -0.268 4.259 4.527 0.000 0.000 0.298 40 F C 2.576 178.332 175.800 -0.072 0.000 1.112 40 F CA 2.733 60.734 58.000 0.002 0.000 1.212 40 F CB -1.043 37.952 39.000 -0.008 0.000 0.975 40 F HN 0.207 nan 8.300 nan 0.000 0.476 41 T N -2.820 111.580 114.554 -0.258 0.000 2.833 41 T HA -0.186 4.164 4.350 0.000 0.000 0.269 41 T C 1.862 176.378 174.700 -0.307 0.000 1.054 41 T CA 1.779 63.579 62.100 -0.500 0.000 1.135 41 T CB -1.327 67.174 68.868 -0.613 0.000 0.869 41 T HN 0.353 nan 8.240 nan 0.000 0.466 42 T N 2.138 116.597 114.554 -0.159 0.000 2.652 42 T HA -0.078 4.272 4.350 0.000 0.000 0.267 42 T C 1.964 176.603 174.700 -0.102 0.000 1.039 42 T CA 1.363 63.421 62.100 -0.071 0.000 1.153 42 T CB -0.280 68.584 68.868 -0.007 0.000 0.863 42 T HN 0.454 nan 8.240 nan 0.000 0.428 43 K N 0.719 121.032 120.400 -0.145 0.000 2.103 43 K HA -0.004 4.316 4.320 0.000 0.000 0.207 43 K C 2.321 178.781 176.600 -0.234 0.000 1.048 43 K CA 0.847 57.045 56.287 -0.149 0.000 0.930 43 K CB -0.440 31.993 32.500 -0.111 0.000 0.716 43 K HN 0.277 nan 8.250 nan 0.000 0.444 44 L N 0.957 121.907 121.223 -0.455 0.000 1.994 44 L HA -0.214 4.126 4.340 0.000 0.000 0.208 44 L C 2.261 179.062 176.870 -0.114 0.000 1.071 44 L CA 1.394 55.986 54.840 -0.413 0.000 0.745 44 L CB -0.159 41.530 42.059 -0.617 0.000 0.892 44 L HN 0.222 nan 8.230 nan 0.000 0.431 45 L N -1.155 120.051 121.223 -0.029 0.000 2.072 45 L HA -0.163 4.177 4.340 0.000 0.000 0.205 45 L C 2.619 179.530 176.870 0.069 0.000 1.079 45 L CA 0.971 55.888 54.840 0.129 0.000 0.752 45 L CB -0.264 41.932 42.059 0.228 0.000 0.906 45 L HN 0.199 nan 8.230 nan 0.000 0.436 46 S N -0.794 114.915 115.700 0.015 0.000 2.383 46 S HA -0.238 4.232 4.470 0.000 0.000 0.229 46 S C 2.149 176.750 174.600 0.001 0.000 1.030 46 S CA 1.637 59.837 58.200 0.000 0.000 1.002 46 S CB -0.336 62.859 63.200 -0.008 0.000 0.829 46 S HN 0.494 nan 8.310 nan 0.000 0.467 47 S N 0.718 116.420 115.700 0.002 0.000 2.399 47 S HA -0.131 4.339 4.470 0.000 0.000 0.231 47 S C 1.738 176.368 174.600 0.049 0.000 1.022 47 S CA 1.327 59.542 58.200 0.025 0.000 0.983 47 S CB -0.472 62.733 63.200 0.010 0.000 0.803 47 S HN 0.796 nan 8.310 nan 0.000 0.480 48 C N 0.273 119.607 119.300 0.056 0.000 3.386 48 C HA 0.774 5.234 4.460 0.000 0.000 0.279 48 C C 0.355 175.312 174.990 -0.056 0.000 1.508 48 C CA -0.974 58.091 59.018 0.079 0.000 1.801 48 C CB -1.592 26.267 27.740 0.197 0.000 2.798 48 C HN 0.765 nan 8.230 nan 0.000 0.605 49 C N -1.202 118.022 119.300 -0.127 0.000 3.275 49 C HA 0.718 5.178 4.460 0.000 0.000 0.345 49 C C -1.245 173.625 174.990 -0.199 0.000 1.257 49 C CA -0.670 58.145 59.018 -0.338 0.000 1.203 49 C CB 0.716 28.017 27.740 -0.732 0.000 1.492 49 C HN 0.391 nan 8.230 nan 0.000 0.484 50 K N 1.747 122.016 120.400 -0.218 0.000 2.172 50 K HA 0.605 4.925 4.320 0.000 0.000 0.276 50 K C 1.210 177.736 176.600 -0.125 0.000 1.013 50 K CA -0.664 55.543 56.287 -0.132 0.000 0.913 50 K CB 0.850 33.283 32.500 -0.111 0.000 1.055 50 K HN 0.690 nan 8.250 nan 0.000 0.461 51 M N 2.078 121.636 119.600 -0.070 0.000 2.700 51 M HA -0.077 4.403 4.480 0.000 0.000 0.249 51 M C 0.700 176.968 176.300 -0.053 0.000 1.082 51 M CA 0.971 56.245 55.300 -0.045 0.000 1.077 51 M CB -1.178 31.413 32.600 -0.015 0.000 1.477 51 M HN 0.575 nan 8.290 nan 0.000 0.529 52 T N 0.518 115.031 114.554 -0.068 0.000 2.857 52 T HA -0.095 4.255 4.350 0.000 0.000 0.266 52 T C 1.378 176.036 174.700 -0.069 0.000 1.048 52 T CA 1.155 63.218 62.100 -0.061 0.000 1.139 52 T CB -0.083 68.750 68.868 -0.059 0.000 0.874 52 T HN 0.383 nan 8.240 nan 0.000 0.455 53 D N 1.583 121.914 120.400 -0.116 0.000 2.182 53 D HA -0.034 4.606 4.640 0.000 0.000 0.201 53 D C 2.017 178.275 176.300 -0.071 0.000 0.986 53 D CA 0.725 54.647 54.000 -0.130 0.000 0.847 53 D CB -0.274 40.332 40.800 -0.323 0.000 0.942 53 D HN 0.351 nan 8.370 nan 0.000 0.467 54 L N 0.379 121.549 121.223 -0.088 0.000 2.349 54 L HA -0.158 4.182 4.340 0.000 0.000 0.220 54 L C 2.356 179.149 176.870 -0.128 0.000 1.130 54 L CA 0.156 54.902 54.840 -0.156 0.000 0.791 54 L CB -0.262 41.726 42.059 -0.118 0.000 0.918 54 L HN 0.052 nan 8.230 nan 0.000 0.444 55 L N -0.012 121.196 121.223 -0.025 0.000 2.095 55 L HA -0.116 4.224 4.340 0.000 0.000 0.204 55 L C 2.201 179.158 176.870 0.145 0.000 1.080 55 L CA 1.563 56.456 54.840 0.088 0.000 0.759 55 L CB -0.207 41.890 42.059 0.063 0.000 0.914 55 L HN 0.107 nan 8.230 nan 0.000 0.439 56 E N -0.243 119.992 120.200 0.059 0.000 2.401 56 E HA -0.151 4.199 4.350 0.000 0.000 0.199 56 E C 1.310 177.885 176.600 -0.042 0.000 1.023 56 E CA 0.799 57.227 56.400 0.046 0.000 0.859 56 E CB -0.031 29.694 29.700 0.040 0.000 0.780 56 E HN 0.450 nan 8.360 nan 0.000 0.523 57 E N -0.936 119.187 120.200 -0.128 0.000 2.481 57 E HA 0.161 4.511 4.350 0.000 0.000 0.198 57 E C 0.953 177.343 176.600 -0.350 0.000 1.027 57 E CA 0.479 56.703 56.400 -0.293 0.000 0.900 57 E CB 0.960 30.302 29.700 -0.598 0.000 0.993 57 E HN 0.249 nan 8.360 nan 0.000 0.482 58 G N 1.516 110.141 108.800 -0.292 0.000 2.130 58 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 58 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 58 G C -0.028 174.793 174.900 -0.132 0.000 0.999 58 G CA -0.266 44.561 45.100 -0.456 0.000 0.686 58 G HN 0.132 nan 8.290 nan 0.000 0.515 59 I N 1.467 122.023 120.570 -0.023 0.000 2.354 59 I HA 0.405 4.575 4.170 0.000 0.000 0.286 59 I C 1.279 177.467 176.117 0.118 0.000 1.007 59 I CA 0.410 61.716 61.300 0.010 0.000 1.167 59 I CB 0.843 38.777 38.000 -0.110 0.000 1.320 59 I HN 0.133 nan 8.210 nan 0.000 0.458 60 T N 5.676 120.312 114.554 0.135 0.000 3.010 60 T HA 0.199 4.550 4.350 0.000 0.000 0.252 60 T C 0.504 175.207 174.700 0.005 0.000 1.047 60 T CA 0.665 62.802 62.100 0.061 0.000 1.140 60 T CB 0.386 69.273 68.868 0.030 0.000 0.885 60 T HN 0.259 nan 8.240 nan 0.000 0.464 61 V N 3.104 123.019 119.914 0.003 0.000 2.709 61 V HA 0.571 4.691 4.120 0.000 0.000 0.308 61 V C -0.455 175.635 176.094 -0.007 0.000 1.062 61 V CA -1.354 60.943 62.300 -0.006 0.000 0.901 61 V CB 1.652 33.470 31.823 -0.008 0.000 1.003 61 V HN 0.475 nan 8.190 nan 0.000 0.425 62 I N 0.669 121.243 120.570 0.007 0.000 2.412 62 I HA 0.830 5.001 4.170 0.000 0.000 0.296 62 I C -0.337 175.794 176.117 0.022 0.000 0.987 62 I CA -0.005 61.306 61.300 0.019 0.000 1.180 62 I CB 1.647 39.670 38.000 0.040 0.000 1.340 62 I HN 0.618 nan 8.210 nan 0.000 0.455 63 E N 4.050 124.264 120.200 0.024 0.000 2.393 63 E HA 0.262 4.612 4.350 0.000 0.000 0.273 63 E C -1.379 175.247 176.600 0.043 0.000 0.918 63 E CA -1.006 55.419 56.400 0.042 0.000 0.773 63 E CB 2.313 32.050 29.700 0.062 0.000 1.275 63 E HN 0.736 nan 8.360 nan 0.000 0.451 64 N N 2.103 120.836 118.700 0.054 0.000 2.470 64 N HA 0.057 4.797 4.740 0.000 0.000 0.268 64 N C 0.721 176.255 175.510 0.041 0.000 1.136 64 N CA -0.038 53.034 53.050 0.036 0.000 0.961 64 N CB 0.685 39.227 38.487 0.092 0.000 1.067 64 N HN 0.570 nan 8.380 nan 0.000 0.468 65 I N 4.381 124.917 120.570 -0.057 0.000 2.546 65 I HA -0.233 3.937 4.170 0.000 0.000 0.255 65 I C 0.945 177.109 176.117 0.078 0.000 1.163 65 I CA 0.938 62.259 61.300 0.035 0.000 1.457 65 I CB 0.045 38.077 38.000 0.053 0.000 1.092 65 I HN 0.694 nan 8.210 nan 0.000 0.434 66 Y N 0.602 120.988 120.300 0.144 0.000 2.242 66 Y HA -0.151 4.399 4.550 0.000 0.000 0.291 66 Y C 1.361 177.320 175.900 0.099 0.000 1.137 66 Y CA 0.292 58.461 58.100 0.115 0.000 1.181 66 Y CB -0.174 38.343 38.460 0.094 0.000 0.989 66 Y HN -0.003 nan 8.280 nan 0.000 0.527 67 K N 1.393 121.940 120.400 0.244 0.000 2.144 67 K HA 0.111 4.431 4.320 0.000 0.000 0.270 67 K C -0.699 175.980 176.600 0.132 0.000 1.005 67 K CA -0.452 55.934 56.287 0.166 0.000 0.932 67 K CB 0.561 33.146 32.500 0.140 0.000 1.021 67 K HN -0.118 nan 8.250 nan 0.000 0.462 68 N N 1.817 120.577 118.700 0.100 0.000 2.497 68 N HA 0.235 4.975 4.740 0.000 0.000 0.271 68 N C -1.161 174.390 175.510 0.068 0.000 1.142 68 N CA -0.203 52.893 53.050 0.076 0.000 0.965 68 N CB 0.436 38.953 38.487 0.051 0.000 1.077 68 N HN 0.461 nan 8.380 nan 0.000 0.462 69 R N 0.864 121.403 120.500 0.066 0.000 2.831 69 R HA 0.484 4.824 4.340 0.000 0.000 0.266 69 R C -0.736 175.585 176.300 0.036 0.000 1.051 69 R CA -0.914 55.226 56.100 0.067 0.000 0.943 69 R CB 0.045 30.409 30.300 0.108 0.000 1.228 69 R HN 0.310 nan 8.270 nan 0.000 0.467 70 E N 1.511 121.737 120.200 0.044 0.000 2.414 70 E HA 0.128 4.478 4.350 0.000 0.000 0.263 70 E C -2.004 174.588 176.600 -0.015 0.000 1.000 70 E CA -1.617 54.794 56.400 0.018 0.000 0.914 70 E CB -0.334 29.390 29.700 0.039 0.000 0.948 70 E HN 0.326 nan 8.360 nan 0.000 0.444 71 P HA 0.031 nan 4.420 nan 0.000 0.267 71 P C -0.603 176.674 177.300 -0.037 0.000 1.205 71 P CA -0.011 62.973 63.100 -0.193 0.000 0.765 71 P CB 0.500 32.093 31.700 -0.179 0.000 0.828 72 V N 5.257 125.211 119.914 0.067 0.000 2.276 72 V HA 0.290 4.410 4.120 0.000 0.000 0.268 72 V C 1.394 177.633 176.094 0.242 0.000 1.032 72 V CA -0.232 62.200 62.300 0.221 0.000 0.810 72 V CB 0.589 32.616 31.823 0.340 0.000 1.060 72 V HN 0.494 nan 8.190 nan 0.000 0.446 73 R N 2.120 122.684 120.500 0.107 0.000 2.299 73 R HA 0.010 4.350 4.340 0.000 0.000 0.197 73 R C 1.969 178.343 176.300 0.122 0.000 0.971 73 R CA 0.585 56.739 56.100 0.091 0.000 1.030 73 R CB 0.380 30.691 30.300 0.017 0.000 0.932 73 R HN 0.797 nan 8.270 nan 0.000 0.477 74 Q N -0.590 119.283 119.800 0.122 0.000 2.282 74 Q HA 0.110 4.450 4.340 0.000 0.000 0.206 74 Q C 0.332 176.409 176.000 0.128 0.000 0.878 74 Q CA 0.232 56.102 55.803 0.111 0.000 0.944 74 Q CB 0.518 29.304 28.738 0.080 0.000 1.100 74 Q HN 0.211 nan 8.270 nan 0.000 0.509 75 M N 1.107 120.802 119.600 0.158 0.000 2.613 75 M HA 0.417 4.897 4.480 0.000 0.000 0.301 75 M C -0.450 175.954 176.300 0.173 0.000 1.205 75 M CA -0.430 54.951 55.300 0.136 0.000 0.950 75 M CB 1.830 34.485 32.600 0.091 0.000 1.585 75 M HN -0.148 nan 8.290 nan 0.000 0.490 76 K N 0.531 120.997 120.400 0.110 0.000 2.156 76 K HA 0.675 4.995 4.320 0.000 0.000 0.254 76 K C -1.022 175.587 176.600 0.015 0.000 0.950 76 K CA -0.643 55.739 56.287 0.159 0.000 0.849 76 K CB 1.934 34.537 32.500 0.171 0.000 1.100 76 K HN 0.703 nan 8.250 nan 0.000 0.434 77 A N 2.861 125.753 122.820 0.121 0.000 2.288 77 A HA 0.422 4.742 4.320 0.000 0.000 0.320 77 A C -0.975 176.610 177.584 0.002 0.000 1.217 77 A CA -0.654 51.306 52.037 -0.127 0.000 0.840 77 A CB 0.282 19.295 19.000 0.021 0.000 1.179 77 A HN 0.746 nan 8.150 nan 0.000 0.504 78 L N 3.430 124.575 121.223 -0.130 0.000 2.277 78 L HA 0.511 4.851 4.340 0.000 0.000 0.284 78 L C -1.494 175.341 176.870 -0.058 0.000 1.028 78 L CA -0.622 54.237 54.840 0.031 0.000 0.835 78 L CB 0.304 42.372 42.059 0.015 0.000 1.215 78 L HN 0.720 nan 8.230 nan 0.000 0.425 79 Y N 5.243 125.650 120.300 0.178 0.000 2.425 79 Y HA 0.197 4.747 4.550 0.000 0.000 0.347 79 Y C -0.265 175.752 175.900 0.195 0.000 0.976 79 Y CA 0.020 58.201 58.100 0.135 0.000 1.190 79 Y CB 0.708 39.173 38.460 0.009 0.000 1.136 79 Y HN 0.462 nan 8.280 nan 0.000 0.517 80 F N 7.426 127.444 119.950 0.114 0.000 2.311 80 F HA 0.583 5.110 4.527 0.000 0.000 0.371 80 F C -0.636 175.220 175.800 0.093 0.000 1.083 80 F CA -0.970 57.071 58.000 0.067 0.000 1.113 80 F CB 0.122 39.116 39.000 -0.010 0.000 1.349 80 F HN 0.378 nan 8.300 nan 0.000 0.470 81 I N 1.338 121.979 120.570 0.118 0.000 3.074 81 I HA 0.579 4.749 4.170 0.000 0.000 0.310 81 I C -0.664 175.574 176.117 0.200 0.000 1.153 81 I CA -1.057 60.295 61.300 0.087 0.000 0.993 81 I CB 2.077 40.176 38.000 0.164 0.000 1.237 81 I HN 0.312 nan 8.210 nan 0.000 0.443 82 S N 1.558 117.378 115.700 0.201 0.000 2.617 82 S HA 0.512 4.982 4.470 0.000 0.000 0.269 82 S C -2.501 172.261 174.600 0.270 0.000 1.292 82 S CA -1.262 57.063 58.200 0.209 0.000 1.010 82 S CB 0.560 63.815 63.200 0.092 0.000 0.944 82 S HN 0.627 nan 8.310 nan 0.000 0.536 83 P HA 0.283 nan 4.420 nan 0.000 0.247 83 P C -0.916 176.358 177.300 -0.044 0.000 1.756 83 P CA -0.106 62.906 63.100 -0.147 0.000 1.117 83 P CB -0.331 31.101 31.700 -0.447 0.000 1.869 84 T N 4.500 119.091 114.554 0.062 0.000 2.861 84 T HA 0.332 4.682 4.350 0.000 0.000 0.287 84 T C -1.645 173.112 174.700 0.095 0.000 1.003 84 T CA -1.714 60.428 62.100 0.071 0.000 0.977 84 T CB 2.081 71.017 68.868 0.112 0.000 0.996 84 T HN 0.013 nan 8.240 nan 0.000 0.448 85 P HA -0.195 nan 4.420 nan 0.000 0.216 85 P C 1.373 178.740 177.300 0.111 0.000 1.153 85 P CA 1.253 64.396 63.100 0.073 0.000 0.858 85 P CB 0.453 32.181 31.700 0.047 0.000 0.789 86 K N 0.034 120.512 120.400 0.130 0.000 2.002 86 K HA -0.087 4.233 4.320 0.000 0.000 0.209 86 K C 2.286 179.043 176.600 0.262 0.000 1.048 86 K CA 2.001 58.393 56.287 0.176 0.000 0.930 86 K CB -0.294 32.306 32.500 0.167 0.000 0.714 86 K HN 0.012 nan 8.250 nan 0.000 0.438 87 S N 0.385 116.261 115.700 0.293 0.000 2.382 87 S HA -0.106 4.364 4.470 0.000 0.000 0.228 87 S C 1.973 176.727 174.600 0.256 0.000 1.027 87 S CA 1.261 59.629 58.200 0.280 0.000 0.991 87 S CB -0.118 63.227 63.200 0.241 0.000 0.823 87 S HN 0.116 nan 8.310 nan 0.000 0.469 88 V N 2.299 122.357 119.914 0.239 0.000 2.591 88 V HA -0.108 4.012 4.120 0.000 0.000 0.249 88 V C 2.081 178.318 176.094 0.239 0.000 1.053 88 V CA 1.439 63.894 62.300 0.258 0.000 1.068 88 V CB -0.588 31.361 31.823 0.209 0.000 0.689 88 V HN 0.357 nan 8.190 nan 0.000 0.462 89 D N -0.310 120.198 120.400 0.180 0.000 2.117 89 D HA -0.171 4.469 4.640 0.000 0.000 0.197 89 D C 2.212 178.596 176.300 0.140 0.000 0.987 89 D CA 1.705 55.788 54.000 0.138 0.000 0.829 89 D CB -0.303 40.562 40.800 0.110 0.000 0.961 89 D HN 0.439 nan 8.370 nan 0.000 0.460 90 C N 0.609 120.021 119.300 0.186 0.000 2.398 90 C HA -0.198 4.262 4.460 0.000 0.000 0.276 90 C C 2.532 177.625 174.990 0.172 0.000 1.222 90 C CA 0.357 59.490 59.018 0.192 0.000 1.746 90 C CB -1.350 26.536 27.740 0.244 0.000 2.039 90 C HN 0.336 nan 8.230 nan 0.000 0.470 91 F N 1.334 121.311 119.950 0.045 0.000 2.095 91 F HA -0.140 4.387 4.527 0.000 0.000 0.298 91 F C 2.092 177.883 175.800 -0.015 0.000 1.104 91 F CA 1.589 59.525 58.000 -0.107 0.000 1.232 91 F CB -0.641 38.168 39.000 -0.318 0.000 0.987 91 F HN 0.110 nan 8.300 nan 0.000 0.475 92 L N 0.275 121.448 121.223 -0.084 0.000 2.187 92 L HA -0.262 4.078 4.340 0.000 0.000 0.213 92 L C 2.983 179.748 176.870 -0.175 0.000 1.100 92 L CA 1.418 56.165 54.840 -0.155 0.000 0.765 92 L CB -1.079 41.001 42.059 0.035 0.000 0.904 92 L HN 0.303 nan 8.230 nan 0.000 0.437 93 R N 0.279 120.714 120.500 -0.108 0.000 2.075 93 R HA -0.208 4.132 4.340 0.000 0.000 0.230 93 R C 1.826 178.028 176.300 -0.163 0.000 1.140 93 R CA 2.092 58.139 56.100 -0.088 0.000 0.928 93 R CB -1.618 28.672 30.300 -0.018 0.000 0.834 93 R HN 0.341 nan 8.270 nan 0.000 0.429 94 D N -0.072 120.219 120.400 -0.181 0.000 2.116 94 D HA -0.101 4.539 4.640 0.000 0.000 0.193 94 D C 0.653 176.655 176.300 -0.496 0.000 0.998 94 D CA 1.389 55.226 54.000 -0.271 0.000 0.836 94 D CB -0.272 40.514 40.800 -0.023 0.000 0.951 94 D HN 0.491 nan 8.370 nan 0.000 0.449 95 F N -0.281 119.374 119.950 -0.492 0.000 2.963 95 F HA 0.443 4.970 4.527 0.000 0.000 0.321 95 F C 1.583 177.195 175.800 -0.314 0.000 1.234 95 F CA -0.599 57.168 58.000 -0.389 0.000 1.296 95 F CB 0.908 39.630 39.000 -0.463 0.000 0.981 95 F HN -0.103 nan 8.300 nan 0.000 0.507 96 G N -0.556 108.154 108.800 -0.150 0.000 2.688 96 G HA2 -0.077 3.883 3.960 0.000 0.000 0.214 96 G HA3 -0.077 3.883 3.960 0.000 0.000 0.214 96 G C 0.871 175.731 174.900 -0.067 0.000 1.211 96 G CA -0.050 44.992 45.100 -0.098 0.000 0.853 96 G HN 0.176 nan 8.290 nan 0.000 0.591 97 S N 2.150 117.801 115.700 -0.081 0.000 3.864 97 S HA 0.451 4.921 4.470 0.000 0.000 0.202 97 S C 0.782 175.342 174.600 -0.066 0.000 1.402 97 S CA 0.205 58.367 58.200 -0.064 0.000 1.072 97 S CB -0.672 62.489 63.200 -0.065 0.000 1.383 97 S HN 0.755 nan 8.310 nan 0.000 0.458 98 K N 0.844 121.217 120.400 -0.045 0.000 2.539 98 K HA 0.251 4.571 4.320 0.000 0.000 0.271 98 K C 1.180 177.760 176.600 -0.033 0.000 1.004 98 K CA 0.952 57.224 56.287 -0.025 0.000 1.117 98 K CB -1.793 30.715 32.500 0.014 0.000 0.815 98 K HN 1.313 nan 8.250 nan 0.000 0.481 99 S N 0.156 115.833 115.700 -0.039 0.000 2.319 99 S HA -0.184 4.286 4.470 0.000 0.000 0.253 99 S C 0.958 175.513 174.600 -0.074 0.000 1.235 99 S CA 1.574 59.749 58.200 -0.042 0.000 1.388 99 S CB -1.762 61.424 63.200 -0.023 0.000 1.723 99 S HN 0.955 nan 8.310 nan 0.000 0.611 100 E N 1.189 121.325 120.200 -0.106 0.000 2.558 100 E HA 0.088 4.439 4.350 0.000 0.000 0.205 100 E C 0.234 176.687 176.600 -0.245 0.000 1.006 100 E CA -0.231 56.083 56.400 -0.144 0.000 0.961 100 E CB 0.364 29.992 29.700 -0.119 0.000 1.044 100 E HN 0.690 nan 8.360 nan 0.000 0.465 101 K N 1.715 121.944 120.400 -0.285 0.000 2.447 101 K HA 0.021 4.341 4.320 0.000 0.000 0.281 101 K C 0.307 176.524 176.600 -0.638 0.000 1.031 101 K CA 0.286 56.228 56.287 -0.576 0.000 1.019 101 K CB 1.173 33.397 32.500 -0.460 0.000 0.918 101 K HN -0.096 nan 8.250 nan 0.000 0.476 102 K N 2.172 122.029 120.400 -0.905 0.000 2.211 102 K HA -0.082 4.238 4.320 0.000 0.000 0.203 102 K C -0.059 175.986 176.600 -0.925 0.000 1.050 102 K CA 1.308 57.061 56.287 -0.889 0.000 0.945 102 K CB -0.082 31.780 32.500 -1.064 0.000 0.732 102 K HN 0.594 nan 8.250 nan 0.000 0.451 103 Y N -0.783 119.373 120.300 -0.241 0.000 2.576 103 Y HA 0.180 4.730 4.550 0.000 0.000 0.346 103 Y C 1.005 177.020 175.900 0.191 0.000 1.018 103 Y CA -1.146 57.004 58.100 0.084 0.000 1.050 103 Y CB 1.340 39.974 38.460 0.289 0.000 1.280 103 Y HN -0.368 nan 8.280 nan 0.000 0.474 104 K N 1.151 121.770 120.400 0.366 0.000 2.077 104 K HA -0.079 4.241 4.320 0.000 0.000 0.213 104 K C -0.049 176.782 176.600 0.386 0.000 1.051 104 K CA 1.874 58.336 56.287 0.291 0.000 0.929 104 K CB -0.119 32.521 32.500 0.233 0.000 0.715 104 K HN 0.740 nan 8.250 nan 0.000 0.451 105 A N -1.202 121.918 122.820 0.501 0.000 2.604 105 A HA 0.664 4.984 4.320 0.000 0.000 0.295 105 A C -1.704 176.101 177.584 0.368 0.000 1.067 105 A CA -0.430 51.851 52.037 0.407 0.000 0.683 105 A CB 1.657 20.809 19.000 0.253 0.000 1.281 105 A HN 0.210 nan 8.150 nan 0.000 0.407 106 A N 0.553 123.315 122.820 -0.097 0.000 2.305 106 A HA 0.763 5.083 4.320 0.000 0.000 0.322 106 A C -1.561 175.943 177.584 -0.135 0.000 1.187 106 A CA -0.277 51.705 52.037 -0.091 0.000 0.825 106 A CB 0.403 19.048 19.000 -0.591 0.000 1.164 106 A HN 0.917 nan 8.150 nan 0.000 0.498 107 Y N 1.990 122.327 120.300 0.061 0.000 2.363 107 Y HA 0.440 4.990 4.550 0.000 0.000 0.325 107 Y C -0.137 175.719 175.900 -0.073 0.000 0.984 107 Y CA -0.423 57.660 58.100 -0.027 0.000 1.248 107 Y CB 1.340 39.880 38.460 0.134 0.000 1.116 107 Y HN 0.513 nan 8.280 nan 0.000 0.470 108 I N 4.288 124.667 120.570 -0.319 0.000 2.353 108 I HA 0.254 4.424 4.170 0.000 0.000 0.293 108 I C -1.080 174.624 176.117 -0.688 0.000 0.992 108 I CA -0.712 60.291 61.300 -0.494 0.000 1.268 108 I CB 0.798 38.266 38.000 -0.888 0.000 1.387 108 I HN 0.467 nan 8.210 nan 0.000 0.478 109 Y N 5.930 126.078 120.300 -0.253 0.000 2.363 109 Y HA 0.416 4.966 4.550 0.000 0.000 0.325 109 Y C -0.500 175.404 175.900 0.007 0.000 0.984 109 Y CA -0.675 57.361 58.100 -0.106 0.000 1.248 109 Y CB 0.888 39.285 38.460 -0.104 0.000 1.116 109 Y HN 0.311 nan 8.280 nan 0.000 0.470 110 F N 1.335 121.422 119.950 0.228 0.000 2.427 110 F HA 0.157 4.684 4.527 0.000 0.000 0.352 110 F C 1.753 177.678 175.800 0.208 0.000 1.100 110 F CA -0.615 57.495 58.000 0.185 0.000 1.191 110 F CB 1.302 40.371 39.000 0.116 0.000 1.128 110 F HN 0.555 nan 8.300 nan 0.000 0.533 111 T N -1.982 112.796 114.554 0.374 0.000 2.929 111 T HA -0.086 4.264 4.350 0.000 0.000 0.271 111 T C 0.326 175.101 174.700 0.126 0.000 1.085 111 T CA 1.200 63.451 62.100 0.253 0.000 1.125 111 T CB -0.061 68.919 68.868 0.188 0.000 0.874 111 T HN 0.513 nan 8.240 nan 0.000 0.494 112 D N -1.184 119.272 120.400 0.094 0.000 2.677 112 D HA 0.340 4.980 4.640 0.000 0.000 0.298 112 D C -1.157 175.150 176.300 0.012 0.000 1.250 112 D CA -1.273 52.685 54.000 -0.070 0.000 0.888 112 D CB 1.028 41.753 40.800 -0.125 0.000 1.397 112 D HN 0.184 nan 8.370 nan 0.000 0.461 113 F N 0.829 120.783 119.950 0.006 0.000 2.623 113 F HA -0.012 4.515 4.527 0.000 0.000 0.383 113 F C 1.312 177.026 175.800 -0.143 0.000 1.077 113 F CA -0.187 57.784 58.000 -0.049 0.000 1.268 113 F CB 0.377 39.351 39.000 -0.044 0.000 1.053 113 F HN 0.020 nan 8.300 nan 0.000 0.571 114 C N 8.286 127.582 119.300 -0.006 0.000 2.256 114 C HA 0.313 4.773 4.460 0.000 0.000 0.333 114 C C -1.747 173.167 174.990 -0.127 0.000 1.183 114 C CA -2.301 56.566 59.018 -0.252 0.000 1.692 114 C CB -0.767 26.665 27.740 -0.513 0.000 2.274 114 C HN 0.473 nan 8.230 nan 0.000 0.509 115 P HA 0.108 nan 4.420 nan 0.000 0.266 115 P C 0.272 177.555 177.300 -0.028 0.000 1.215 115 P CA 0.506 63.570 63.100 -0.060 0.000 0.763 115 P CB 0.622 32.293 31.700 -0.048 0.000 0.806 116 D N 1.631 122.016 120.400 -0.024 0.000 2.392 116 D HA -0.133 4.507 4.640 0.000 0.000 0.228 116 D C 1.293 177.636 176.300 0.071 0.000 1.003 116 D CA 0.633 54.666 54.000 0.055 0.000 0.917 116 D CB -0.529 40.264 40.800 -0.011 0.000 0.890 116 D HN 0.345 nan 8.370 nan 0.000 0.532 117 S N 0.545 116.261 115.700 0.027 0.000 2.370 117 S HA -0.168 4.302 4.470 0.000 0.000 0.226 117 S C 2.071 176.691 174.600 0.033 0.000 1.033 117 S CA 0.626 58.840 58.200 0.023 0.000 1.011 117 S CB -0.785 62.418 63.200 0.005 0.000 0.852 117 S HN 0.326 nan 8.310 nan 0.000 0.457 118 L N -0.540 120.699 121.223 0.027 0.000 2.034 118 L HA 0.142 4.482 4.340 0.000 0.000 0.203 118 L C 2.477 179.376 176.870 0.048 0.000 1.074 118 L CA 1.424 56.278 54.840 0.023 0.000 0.748 118 L CB -0.778 41.267 42.059 -0.023 0.000 0.905 118 L HN 0.269 nan 8.230 nan 0.000 0.439 119 F N 1.463 121.364 119.950 -0.082 0.000 2.063 119 F HA -0.369 4.158 4.527 0.000 0.000 0.298 119 F C 2.523 178.320 175.800 -0.005 0.000 1.105 119 F CA 1.975 59.944 58.000 -0.051 0.000 1.215 119 F CB -0.415 38.541 39.000 -0.074 0.000 0.972 119 F HN 0.145 nan 8.300 nan 0.000 0.483 120 N N 0.454 119.254 118.700 0.166 0.000 2.094 120 N HA -0.226 4.515 4.740 0.000 0.000 0.191 120 N C 1.924 177.418 175.510 -0.025 0.000 1.023 120 N CA 1.574 54.670 53.050 0.076 0.000 0.857 120 N CB -0.336 38.209 38.487 0.097 0.000 1.013 120 N HN 0.439 nan 8.380 nan 0.000 0.426 121 K N 1.073 121.466 120.400 -0.012 0.000 2.057 121 K HA -0.103 4.217 4.320 0.000 0.000 0.207 121 K C 2.238 178.825 176.600 -0.022 0.000 1.049 121 K CA 1.020 57.304 56.287 -0.005 0.000 0.931 121 K CB -0.146 32.367 32.500 0.022 0.000 0.714 121 K HN 0.326 nan 8.250 nan 0.000 0.440 122 I N -1.648 118.885 120.570 -0.061 0.000 2.439 122 I HA -0.142 4.028 4.170 0.000 0.000 0.251 122 I C 2.209 178.235 176.117 -0.153 0.000 1.139 122 I CA 1.587 62.865 61.300 -0.037 0.000 1.438 122 I CB -0.525 37.455 38.000 -0.033 0.000 1.085 122 I HN -0.095 nan 8.210 nan 0.000 0.427 123 K N 1.681 121.883 120.400 -0.330 0.000 2.148 123 K HA 0.170 4.490 4.320 0.000 0.000 0.204 123 K C 2.159 178.694 176.600 -0.109 0.000 1.050 123 K CA 1.369 57.481 56.287 -0.292 0.000 0.942 123 K CB -1.174 31.122 32.500 -0.339 0.000 0.724 123 K HN 0.702 nan 8.250 nan 0.000 0.446 124 A N 1.752 124.530 122.820 -0.070 0.000 1.823 124 A HA 0.029 4.349 4.320 0.000 0.000 0.214 124 A C 1.814 179.388 177.584 -0.017 0.000 1.227 124 A CA 1.610 53.631 52.037 -0.027 0.000 0.616 124 A CB -0.992 18.000 19.000 -0.013 0.000 0.874 124 A HN 0.948 nan 8.150 nan 0.000 0.455 125 S N -1.021 114.674 115.700 -0.008 0.000 2.414 125 S HA 0.247 4.717 4.470 0.000 0.000 0.290 125 S C 0.521 175.128 174.600 0.010 0.000 1.160 125 S CA -0.206 57.993 58.200 -0.001 0.000 1.069 125 S CB 0.313 63.510 63.200 -0.005 0.000 1.012 125 S HN 0.595 nan 8.310 nan 0.000 0.510 126 C N 3.553 122.860 119.300 0.011 0.000 3.096 126 C HA 0.404 4.864 4.460 0.000 0.000 0.284 126 C C 0.574 175.598 174.990 0.057 0.000 1.379 126 C CA 0.817 59.847 59.018 0.020 0.000 1.686 126 C CB -1.160 26.580 27.740 -0.000 0.000 2.129 126 C HN 1.129 nan 8.230 nan 0.000 0.586 127 S N 0.253 115.986 115.700 0.056 0.000 2.935 127 S HA -0.132 4.338 4.470 0.000 0.000 0.851 127 S C -0.249 174.392 174.600 0.067 0.000 0.902 127 S CA 0.328 58.582 58.200 0.091 0.000 1.428 127 S CB -0.633 62.686 63.200 0.200 0.000 1.024 127 S HN 0.723 nan 8.310 nan 0.000 0.334 128 K N 1.325 121.755 120.400 0.049 0.000 2.675 128 K HA 0.036 4.356 4.320 0.000 0.000 0.194 128 K C 1.357 177.969 176.600 0.019 0.000 1.029 128 K CA 0.850 57.150 56.287 0.022 0.000 0.980 128 K CB -0.137 32.376 32.500 0.022 0.000 0.803 128 K HN 0.580 nan 8.250 nan 0.000 0.493 129 S N 0.153 115.887 115.700 0.056 0.000 2.528 129 S HA 0.139 4.609 4.470 0.000 0.000 0.219 129 S C 0.615 175.139 174.600 -0.127 0.000 0.985 129 S CA -0.047 58.191 58.200 0.065 0.000 0.914 129 S CB -0.005 63.390 63.200 0.324 0.000 0.776 129 S HN 0.210 nan 8.310 nan 0.000 0.526 130 I N 2.417 122.892 120.570 -0.158 0.000 2.347 130 I HA 0.229 4.399 4.170 0.000 0.000 0.294 130 I C 1.300 177.236 176.117 -0.302 0.000 1.090 130 I CA -0.172 60.971 61.300 -0.262 0.000 1.314 130 I CB 0.834 38.720 38.000 -0.191 0.000 1.423 130 I HN -0.034 nan 8.210 nan 0.000 0.503 131 R N 4.489 124.680 120.500 -0.515 0.000 2.195 131 R HA 0.311 4.651 4.340 0.000 0.000 0.197 131 R C 0.067 176.087 176.300 -0.467 0.000 0.990 131 R CA 0.647 56.406 56.100 -0.569 0.000 1.048 131 R CB 0.486 30.172 30.300 -1.023 0.000 0.997 131 R HN 0.476 nan 8.270 nan 0.000 0.502 132 R N -1.455 118.739 120.500 -0.509 0.000 2.651 132 R HA 0.399 4.739 4.340 0.000 0.000 0.278 132 R C -1.730 174.339 176.300 -0.384 0.000 1.010 132 R CA -0.702 55.209 56.100 -0.314 0.000 0.896 132 R CB 2.251 32.447 30.300 -0.174 0.000 1.211 132 R HN 0.050 nan 8.270 nan 0.000 0.456 133 C N 2.915 122.047 119.300 -0.280 0.000 2.442 133 C HA 0.524 4.984 4.460 0.000 0.000 0.335 133 C C -1.031 173.885 174.990 -0.123 0.000 1.134 133 C CA -0.458 58.413 59.018 -0.245 0.000 1.344 133 C CB 0.386 28.087 27.740 -0.065 0.000 1.956 133 C HN 0.722 nan 8.230 nan 0.000 0.438 134 K N 4.185 124.467 120.400 -0.197 0.000 2.468 134 K HA 0.452 4.772 4.320 0.000 0.000 0.252 134 K C -0.956 175.736 176.600 0.153 0.000 0.932 134 K CA -0.335 55.932 56.287 -0.034 0.000 0.794 134 K CB 2.088 34.522 32.500 -0.109 0.000 1.241 134 K HN 0.743 nan 8.250 nan 0.000 0.428 135 E N 3.491 123.832 120.200 0.235 0.000 2.156 135 E HA 0.176 4.526 4.350 0.000 0.000 0.279 135 E C 0.829 177.550 176.600 0.202 0.000 0.965 135 E CA -0.211 56.362 56.400 0.288 0.000 0.789 135 E CB 1.084 30.999 29.700 0.359 0.000 1.098 135 E HN 0.548 nan 8.360 nan 0.000 0.397 136 I N -0.132 120.550 120.570 0.187 0.000 3.854 136 I HA 0.217 4.387 4.170 0.000 0.000 0.312 136 I C -0.407 175.757 176.117 0.078 0.000 1.273 136 I CA -0.383 60.995 61.300 0.131 0.000 1.298 136 I CB -0.172 37.899 38.000 0.118 0.000 1.071 136 I HN 0.422 nan 8.210 nan 0.000 0.428 137 N N 1.922 120.637 118.700 0.025 0.000 2.746 137 N HA -0.127 4.613 4.740 0.000 0.000 0.250 137 N C -0.827 174.687 175.510 0.006 0.000 1.055 137 N CA 0.346 53.346 53.050 -0.084 0.000 0.699 137 N CB -1.462 36.926 38.487 -0.166 0.000 0.919 137 N HN 0.465 nan 8.380 nan 0.000 0.548 138 I N 0.152 120.764 120.570 0.070 0.000 2.420 138 I HA 0.228 4.398 4.170 0.000 0.000 0.282 138 I C 0.306 176.494 176.117 0.119 0.000 1.019 138 I CA -0.180 61.162 61.300 0.070 0.000 1.130 138 I CB 1.792 39.793 38.000 0.002 0.000 1.262 138 I HN 0.143 nan 8.210 nan 0.000 0.454 139 S N 6.933 122.731 115.700 0.163 0.000 2.835 139 S HA 0.420 4.890 4.470 0.000 0.000 0.248 139 S C -0.636 174.116 174.600 0.254 0.000 1.070 139 S CA -0.467 57.766 58.200 0.056 0.000 1.090 139 S CB -0.166 62.979 63.200 -0.092 0.000 0.978 139 S HN 0.487 nan 8.310 nan 0.000 0.510 140 F N -0.338 119.819 119.950 0.345 0.000 2.631 140 F HA 0.687 5.214 4.527 0.000 0.000 0.308 140 F C -1.225 174.805 175.800 0.384 0.000 1.097 140 F CA -1.476 56.729 58.000 0.343 0.000 0.952 140 F CB 0.739 39.869 39.000 0.216 0.000 1.307 140 F HN -0.185 nan 8.300 nan 0.000 0.450 141 I N 3.377 124.210 120.570 0.440 0.000 2.325 141 I HA 0.275 4.445 4.170 0.000 0.000 0.291 141 I C -2.296 174.041 176.117 0.367 0.000 1.019 141 I CA -2.342 59.097 61.300 0.232 0.000 1.302 141 I CB 1.275 39.399 38.000 0.207 0.000 1.401 141 I HN 0.369 nan 8.210 nan 0.000 0.485 142 P HA 0.090 nan 4.420 nan 0.000 0.252 142 P C 0.493 177.956 177.300 0.272 0.000 1.727 142 P CA -0.242 63.075 63.100 0.361 0.000 1.134 142 P CB 0.733 32.601 31.700 0.281 0.000 1.876 143 Q N 1.408 121.376 119.800 0.279 0.000 2.077 143 Q HA -0.118 4.222 4.340 0.000 0.000 0.206 143 Q C 0.571 176.724 176.000 0.255 0.000 0.989 143 Q CA 1.684 57.626 55.803 0.232 0.000 0.853 143 Q CB 0.227 29.089 28.738 0.206 0.000 0.907 143 Q HN 0.583 nan 8.270 nan 0.000 0.418 144 E N -2.221 118.151 120.200 0.286 0.000 2.450 144 E HA 0.164 4.514 4.350 0.000 0.000 0.272 144 E C 0.688 177.478 176.600 0.317 0.000 0.967 144 E CA 0.324 56.918 56.400 0.324 0.000 0.818 144 E CB 1.443 31.369 29.700 0.376 0.000 1.401 144 E HN 0.041 nan 8.360 nan 0.000 0.450 145 S N -0.097 115.802 115.700 0.331 0.000 2.419 145 S HA -0.229 4.241 4.470 0.000 0.000 0.235 145 S C 1.231 175.910 174.600 0.131 0.000 1.019 145 S CA 1.462 59.798 58.200 0.227 0.000 0.982 145 S CB -0.002 63.324 63.200 0.210 0.000 0.789 145 S HN 0.492 nan 8.310 nan 0.000 0.490 146 Q N -0.268 119.605 119.800 0.122 0.000 2.185 146 Q HA 0.338 4.678 4.340 0.000 0.000 0.234 146 Q C -0.908 175.172 176.000 0.134 0.000 0.819 146 Q CA -0.070 55.708 55.803 -0.042 0.000 0.961 146 Q CB 1.530 29.948 28.738 -0.534 0.000 1.140 146 Q HN 0.416 nan 8.270 nan 0.000 0.492 147 V N 1.855 121.921 119.914 0.253 0.000 2.398 147 V HA 0.332 4.452 4.120 0.000 0.000 0.286 147 V C -0.700 175.561 176.094 0.279 0.000 1.026 147 V CA -0.925 61.503 62.300 0.213 0.000 0.868 147 V CB 0.430 32.374 31.823 0.202 0.000 0.982 147 V HN 0.169 nan 8.190 nan 0.000 0.443 148 Y N 1.695 122.093 120.300 0.163 0.000 2.468 148 Y HA 0.870 5.420 4.550 0.000 0.000 0.342 148 Y C -0.155 175.872 175.900 0.212 0.000 1.021 148 Y CA -0.758 57.481 58.100 0.233 0.000 1.079 148 Y CB 2.041 40.591 38.460 0.151 0.000 1.226 148 Y HN 0.513 nan 8.280 nan 0.000 0.460 149 T N 3.658 118.421 114.554 0.349 0.000 2.916 149 T HA 0.662 5.012 4.350 0.000 0.000 0.292 149 T C -1.332 173.616 174.700 0.413 0.000 1.064 149 T CA -0.857 61.387 62.100 0.240 0.000 1.011 149 T CB 1.022 69.996 68.868 0.176 0.000 1.152 149 T HN 0.962 nan 8.240 nan 0.000 0.510 150 L N 1.226 122.652 121.223 0.339 0.000 2.527 150 L HA 0.556 4.896 4.340 0.000 0.000 0.261 150 L C -0.225 176.784 176.870 0.232 0.000 1.534 150 L CA -0.763 54.290 54.840 0.356 0.000 0.757 150 L CB 0.316 42.619 42.059 0.405 0.000 0.999 150 L HN 0.570 nan 8.230 nan 0.000 0.517 151 D N 1.194 121.731 120.400 0.228 0.000 2.956 151 D HA -0.190 4.450 4.640 0.000 0.000 0.206 151 D C -0.559 175.791 176.300 0.083 0.000 1.269 151 D CA 1.074 55.164 54.000 0.149 0.000 0.694 151 D CB -0.055 40.791 40.800 0.077 0.000 0.910 151 D HN 0.329 nan 8.370 nan 0.000 0.389 152 V N 4.244 124.232 119.914 0.123 0.000 2.327 152 V HA 0.298 4.418 4.120 0.000 0.000 0.272 152 V C -1.792 174.384 176.094 0.137 0.000 1.019 152 V CA -1.363 60.997 62.300 0.100 0.000 0.814 152 V CB 1.526 33.408 31.823 0.098 0.000 1.040 152 V HN 0.252 nan 8.190 nan 0.000 0.440 153 P HA 0.158 nan 4.420 nan 0.000 0.264 153 P C -0.158 177.251 177.300 0.183 0.000 1.193 153 P CA 0.484 63.665 63.100 0.136 0.000 0.763 153 P CB 0.394 32.149 31.700 0.092 0.000 0.810 154 D N 0.847 121.389 120.400 0.237 0.000 2.800 154 D HA -0.198 4.442 4.640 0.000 0.000 0.232 154 D C 1.217 177.792 176.300 0.459 0.000 1.137 154 D CA 1.217 55.425 54.000 0.347 0.000 0.718 154 D CB -1.516 39.543 40.800 0.431 0.000 1.084 154 D HN 0.445 nan 8.370 nan 0.000 0.432 155 A N -0.318 122.714 122.820 0.355 0.000 1.841 155 A HA -0.078 4.242 4.320 0.000 0.000 0.214 155 A C 1.905 179.659 177.584 0.283 0.000 1.195 155 A CA 1.597 53.806 52.037 0.285 0.000 0.611 155 A CB -0.667 18.457 19.000 0.207 0.000 0.835 155 A HN 0.327 nan 8.150 nan 0.000 0.443 156 F N -0.576 119.517 119.950 0.238 0.000 2.045 156 F HA -0.324 4.203 4.527 0.000 0.000 0.297 156 F C 2.203 178.094 175.800 0.151 0.000 1.114 156 F CA 2.400 60.545 58.000 0.242 0.000 1.207 156 F CB -0.889 38.325 39.000 0.357 0.000 0.964 156 F HN 0.414 nan 8.300 nan 0.000 0.486 157 Y N -0.300 120.234 120.300 0.389 0.000 2.069 157 Y HA -0.356 4.194 4.550 0.000 0.000 0.278 157 Y C 1.960 177.783 175.900 -0.129 0.000 1.175 157 Y CA 2.345 60.500 58.100 0.092 0.000 1.134 157 Y CB -1.137 37.239 38.460 -0.140 0.000 0.965 157 Y HN 0.195 nan 8.280 nan 0.000 0.498 158 Y N -1.350 118.986 120.300 0.059 0.000 2.553 158 Y HA -0.007 4.543 4.550 0.000 0.000 0.303 158 Y C 2.124 177.883 175.900 -0.236 0.000 1.194 158 Y CA 0.239 58.284 58.100 -0.092 0.000 1.305 158 Y CB -0.425 38.073 38.460 0.064 0.000 1.045 158 Y HN 0.234 nan 8.280 nan 0.000 0.514 159 C N -2.128 116.988 119.300 -0.306 0.000 2.558 159 C HA 0.033 4.494 4.460 0.000 0.000 0.288 159 C C 1.588 176.145 174.990 -0.721 0.000 1.338 159 C CA 0.435 59.060 59.018 -0.656 0.000 1.760 159 C CB -0.563 26.455 27.740 -1.202 0.000 2.159 159 C HN 0.521 nan 8.230 nan 0.000 0.518 160 Y N 0.748 120.874 120.300 -0.290 0.000 2.467 160 Y HA 0.217 4.767 4.550 0.000 0.000 0.259 160 Y C 1.647 177.347 175.900 -0.334 0.000 1.084 160 Y CA 0.022 57.954 58.100 -0.279 0.000 1.275 160 Y CB -0.712 37.537 38.460 -0.351 0.000 1.208 160 Y HN 0.120 nan 8.280 nan 0.000 0.511 161 S N 3.721 119.181 115.700 -0.400 0.000 2.558 161 S HA 0.071 4.541 4.470 0.000 0.000 0.288 161 S C -1.592 172.783 174.600 -0.376 0.000 1.318 161 S CA -1.082 56.783 58.200 -0.558 0.000 1.056 161 S CB 1.125 63.762 63.200 -0.939 0.000 0.853 161 S HN 0.040 nan 8.310 nan 0.000 0.505 162 P HA 0.097 nan 4.420 nan 0.000 0.224 162 P C -0.247 176.997 177.300 -0.094 0.000 1.268 162 P CA 0.656 63.654 63.100 -0.169 0.000 0.686 162 P CB 0.015 31.642 31.700 -0.122 0.000 0.830 163 D N -1.248 119.123 120.400 -0.047 0.000 2.755 163 D HA 0.285 4.925 4.640 0.000 0.000 0.257 163 D C -1.727 174.566 176.300 -0.011 0.000 1.291 163 D CA -0.843 53.144 54.000 -0.022 0.000 0.836 163 D CB -0.915 39.884 40.800 -0.001 0.000 1.059 163 D HN 0.232 nan 8.370 nan 0.000 0.486 164 P HA 0.247 nan 4.420 nan 0.000 0.329 164 P C 1.151 178.469 177.300 0.030 0.000 1.319 164 P CA -0.424 62.681 63.100 0.009 0.000 0.742 164 P CB 0.718 32.425 31.700 0.012 0.000 1.564 165 S N -1.451 114.279 115.700 0.049 0.000 2.368 165 S HA -0.105 4.365 4.470 0.000 0.000 0.225 165 S C 0.579 175.239 174.600 0.100 0.000 1.030 165 S CA 1.117 59.355 58.200 0.063 0.000 0.999 165 S CB -1.160 62.078 63.200 0.063 0.000 0.844 165 S HN 0.453 nan 8.310 nan 0.000 0.459 166 N N 1.574 120.361 118.700 0.144 0.000 2.744 166 N HA 0.429 5.169 4.740 0.000 0.000 0.290 166 N C 0.019 175.647 175.510 0.196 0.000 1.206 166 N CA 0.229 53.439 53.050 0.267 0.000 1.119 166 N CB 0.337 39.044 38.487 0.366 0.000 1.449 166 N HN 0.379 nan 8.380 nan 0.000 0.514 167 A N 0.043 122.954 122.820 0.151 0.000 2.431 167 A HA 0.117 4.437 4.320 0.000 0.000 0.221 167 A C 1.151 178.764 177.584 0.049 0.000 1.291 167 A CA -0.402 51.682 52.037 0.079 0.000 1.135 167 A CB -0.250 18.762 19.000 0.020 0.000 1.095 167 A HN 0.374 nan 8.150 nan 0.000 0.461 168 S N -0.559 115.173 115.700 0.052 0.000 2.539 168 S HA 0.148 4.618 4.470 0.000 0.000 0.226 168 S C 1.452 176.045 174.600 -0.012 0.000 1.054 168 S CA 0.442 58.650 58.200 0.015 0.000 0.910 168 S CB -0.081 63.127 63.200 0.013 0.000 0.818 168 S HN 0.492 nan 8.310 nan 0.000 0.490 169 R N 1.175 121.662 120.500 -0.021 0.000 2.335 169 R HA 0.230 4.570 4.340 0.000 0.000 0.223 169 R C 1.868 178.075 176.300 -0.155 0.000 0.940 169 R CA 0.159 56.184 56.100 -0.125 0.000 1.086 169 R CB 0.088 30.256 30.300 -0.219 0.000 1.073 169 R HN 0.399 nan 8.270 nan 0.000 0.504 170 K N 1.440 121.835 120.400 -0.008 0.000 2.057 170 K HA -0.160 4.160 4.320 0.000 0.000 0.206 170 K C 1.816 178.394 176.600 -0.036 0.000 1.050 170 K CA 1.348 57.648 56.287 0.021 0.000 0.935 170 K CB 0.110 32.629 32.500 0.030 0.000 0.715 170 K HN 0.067 nan 8.250 nan 0.000 0.439 171 E N 0.594 120.770 120.200 -0.040 0.000 2.085 171 E HA -0.177 4.173 4.350 0.000 0.000 0.194 171 E C 1.937 178.503 176.600 -0.057 0.000 0.994 171 E CA 1.392 57.764 56.400 -0.046 0.000 0.801 171 E CB -0.012 29.665 29.700 -0.038 0.000 0.743 171 E HN 0.215 nan 8.360 nan 0.000 0.453 172 V N 0.795 120.666 119.914 -0.072 0.000 2.220 172 V HA -0.316 3.804 4.120 0.000 0.000 0.250 172 V C 2.606 178.653 176.094 -0.079 0.000 1.056 172 V CA 1.933 64.183 62.300 -0.084 0.000 1.016 172 V CB -0.531 31.222 31.823 -0.118 0.000 0.639 172 V HN 0.206 nan 8.190 nan 0.000 0.446 173 V N -0.727 119.132 119.914 -0.092 0.000 2.469 173 V HA -0.331 3.789 4.120 0.000 0.000 0.251 173 V C 2.445 178.519 176.094 -0.034 0.000 1.064 173 V CA 1.946 64.215 62.300 -0.051 0.000 1.066 173 V CB -0.642 31.171 31.823 -0.018 0.000 0.667 173 V HN 0.431 nan 8.190 nan 0.000 0.461 174 M N 0.229 119.802 119.600 -0.046 0.000 2.117 174 M HA -0.169 4.311 4.480 0.000 0.000 0.262 174 M C 2.359 178.625 176.300 -0.058 0.000 1.065 174 M CA 2.293 57.564 55.300 -0.050 0.000 1.114 174 M CB -0.987 31.579 32.600 -0.056 0.000 1.361 174 M HN 0.745 nan 8.290 nan 0.000 0.408 175 E N 0.081 120.247 120.200 -0.057 0.000 2.112 175 E HA -0.018 4.332 4.350 0.000 0.000 0.190 175 E C 1.954 178.515 176.600 -0.064 0.000 0.979 175 E CA 1.176 57.541 56.400 -0.058 0.000 0.814 175 E CB -0.443 29.229 29.700 -0.048 0.000 0.762 175 E HN 0.312 nan 8.360 nan 0.000 0.460 176 A N 1.356 124.141 122.820 -0.058 0.000 1.948 176 A HA -0.187 4.133 4.320 0.000 0.000 0.220 176 A C 2.319 179.863 177.584 -0.066 0.000 1.177 176 A CA 1.959 53.961 52.037 -0.058 0.000 0.636 176 A CB -0.617 18.356 19.000 -0.045 0.000 0.815 176 A HN 0.360 nan 8.150 nan 0.000 0.449 177 M N -1.025 118.536 119.600 -0.065 0.000 2.123 177 M HA -0.097 4.383 4.480 0.000 0.000 0.263 177 M C 2.623 178.789 176.300 -0.224 0.000 1.069 177 M CA 1.325 56.557 55.300 -0.112 0.000 1.133 177 M CB -0.420 32.144 32.600 -0.060 0.000 1.356 177 M HN 0.488 nan 8.290 nan 0.000 0.415 178 A N 1.321 124.033 122.820 -0.180 0.000 1.883 178 A HA -0.239 4.081 4.320 0.000 0.000 0.217 178 A C 1.868 179.346 177.584 -0.176 0.000 1.186 178 A CA 2.238 54.163 52.037 -0.187 0.000 0.624 178 A CB -0.949 17.980 19.000 -0.120 0.000 0.822 178 A HN 0.696 nan 8.150 nan 0.000 0.444 179 E N -0.766 119.355 120.200 -0.132 0.000 2.106 179 E HA -0.231 4.120 4.350 0.000 0.000 0.192 179 E C 2.061 178.560 176.600 -0.168 0.000 0.984 179 E CA 1.258 57.582 56.400 -0.126 0.000 0.806 179 E CB -0.382 29.276 29.700 -0.068 0.000 0.750 179 E HN 0.685 nan 8.360 nan 0.000 0.458 180 Q N 0.660 120.371 119.800 -0.148 0.000 2.124 180 Q HA -0.085 4.255 4.340 0.000 0.000 0.202 180 Q C 2.125 178.026 176.000 -0.166 0.000 0.977 180 Q CA 1.629 57.361 55.803 -0.118 0.000 0.850 180 Q CB -0.052 28.650 28.738 -0.060 0.000 0.901 180 Q HN 0.399 nan 8.270 nan 0.000 0.429 181 I N -0.861 119.551 120.570 -0.263 0.000 2.252 181 I HA -0.264 3.906 4.170 0.000 0.000 0.245 181 I C 2.042 177.948 176.117 -0.351 0.000 1.102 181 I CA 0.634 61.717 61.300 -0.362 0.000 1.385 181 I CB -0.232 37.478 38.000 -0.483 0.000 1.064 181 I HN 0.064 nan 8.210 nan 0.000 0.414 182 V N 1.191 120.920 119.914 -0.307 0.000 2.370 182 V HA -0.354 3.766 4.120 0.000 0.000 0.252 182 V C 2.742 178.561 176.094 -0.459 0.000 1.068 182 V CA 2.679 64.768 62.300 -0.353 0.000 1.061 182 V CB -1.114 30.514 31.823 -0.324 0.000 0.656 182 V HN 0.697 nan 8.190 nan 0.000 0.455 183 T N -2.597 111.730 114.554 -0.378 0.000 2.951 183 T HA -0.106 4.244 4.350 0.000 0.000 0.268 183 T C 1.730 176.309 174.700 -0.203 0.000 1.073 183 T CA 1.506 63.437 62.100 -0.281 0.000 1.134 183 T CB -0.268 68.549 68.868 -0.085 0.000 0.884 183 T HN 0.269 nan 8.240 nan 0.000 0.479 184 V N 1.198 120.837 119.914 -0.459 0.000 2.358 184 V HA -0.163 3.957 4.120 0.000 0.000 0.246 184 V C 3.155 178.939 176.094 -0.516 0.000 1.047 184 V CA 1.565 63.315 62.300 -0.918 0.000 1.035 184 V CB -1.143 29.890 31.823 -1.317 0.000 0.658 184 V HN 0.663 nan 8.190 nan 0.000 0.452 185 C N 0.461 119.534 119.300 -0.378 0.000 2.462 185 C HA -0.044 4.416 4.460 0.000 0.000 0.278 185 C C 3.152 178.075 174.990 -0.113 0.000 1.253 185 C CA 0.675 59.566 59.018 -0.212 0.000 1.713 185 C CB -1.418 26.228 27.740 -0.157 0.000 2.049 185 C HN 0.613 nan 8.230 nan 0.000 0.477 186 A N 0.601 123.301 122.820 -0.199 0.000 1.892 186 A HA -0.231 4.089 4.320 0.000 0.000 0.218 186 A C 2.174 179.770 177.584 0.021 0.000 1.188 186 A CA 2.734 54.698 52.037 -0.121 0.000 0.631 186 A CB -1.315 17.369 19.000 -0.525 0.000 0.822 186 A HN 0.579 nan 8.150 nan 0.000 0.447 187 T N 0.073 114.635 114.554 0.014 0.000 2.929 187 T HA 0.001 4.351 4.350 0.000 0.000 0.271 187 T C 1.375 176.126 174.700 0.086 0.000 1.085 187 T CA 1.178 63.345 62.100 0.112 0.000 1.125 187 T CB -0.282 68.765 68.868 0.299 0.000 0.874 187 T HN 0.338 nan 8.240 nan 0.000 0.494 188 L N 0.838 122.073 121.223 0.020 0.000 2.612 188 L HA 0.126 4.467 4.340 0.000 0.000 0.230 188 L C 0.081 176.966 176.870 0.026 0.000 1.140 188 L CA -0.066 54.779 54.840 0.009 0.000 0.896 188 L CB -0.270 41.756 42.059 -0.054 0.000 1.065 188 L HN 0.086 nan 8.230 nan 0.000 0.447 189 D N 2.111 122.548 120.400 0.061 0.000 2.810 189 D HA -0.176 4.465 4.640 0.000 0.000 0.224 189 D C 0.025 176.350 176.300 0.043 0.000 1.222 189 D CA 1.063 55.113 54.000 0.083 0.000 0.698 189 D CB -0.375 40.465 40.800 0.066 0.000 0.961 189 D HN 0.427 nan 8.370 nan 0.000 0.403 190 E N 0.722 120.957 120.200 0.059 0.000 2.293 190 E HA 0.292 4.642 4.350 0.000 0.000 0.270 190 E C 0.034 176.683 176.600 0.080 0.000 0.879 190 E CA -0.591 55.821 56.400 0.020 0.000 0.756 190 E CB 1.776 31.472 29.700 -0.007 0.000 1.208 190 E HN 0.176 nan 8.360 nan 0.000 0.428 191 N N 3.106 121.808 118.700 0.003 0.000 2.898 191 N HA 0.270 5.010 4.740 0.000 0.000 0.245 191 N C -2.626 172.910 175.510 0.044 0.000 1.185 191 N CA -1.636 51.461 53.050 0.078 0.000 0.879 191 N CB 0.986 39.408 38.487 -0.109 0.000 1.157 191 N HN 0.041 nan 8.380 nan 0.000 0.503 192 P HA 0.178 nan 4.420 nan 0.000 0.274 192 P C 0.141 177.476 177.300 0.057 0.000 1.237 192 P CA -0.165 62.955 63.100 0.033 0.000 0.793 192 P CB 0.744 32.455 31.700 0.018 0.000 0.977 193 G N 0.193 109.035 108.800 0.070 0.000 2.467 193 G HA2 0.442 4.403 3.960 0.000 0.000 0.257 193 G HA3 0.442 4.403 3.960 0.000 0.000 0.257 193 G C -0.860 174.126 174.900 0.143 0.000 1.227 193 G CA -0.329 44.846 45.100 0.124 0.000 0.835 193 G HN 0.335 nan 8.290 nan 0.000 0.556 194 V N 2.689 122.708 119.914 0.176 0.000 2.384 194 V HA 0.519 4.639 4.120 0.000 0.000 0.287 194 V C 0.132 176.269 176.094 0.072 0.000 1.020 194 V CA -0.770 61.601 62.300 0.119 0.000 0.850 194 V CB 1.108 32.994 31.823 0.104 0.000 0.987 194 V HN 0.794 nan 8.190 nan 0.000 0.436 195 R N 3.639 124.119 120.500 -0.034 0.000 2.740 195 R HA 0.741 5.081 4.340 0.000 0.000 0.282 195 R C -1.245 175.078 176.300 0.038 0.000 0.969 195 R CA -0.737 55.246 56.100 -0.195 0.000 0.918 195 R CB 2.270 32.359 30.300 -0.351 0.000 1.175 195 R HN 0.792 nan 8.270 nan 0.000 0.464 196 Y N -0.674 119.611 120.300 -0.023 0.000 2.659 196 Y HA 0.398 4.949 4.550 0.000 0.000 0.333 196 Y C 1.023 176.826 175.900 -0.163 0.000 1.064 196 Y CA -1.319 56.766 58.100 -0.025 0.000 1.141 196 Y CB 0.719 39.145 38.460 -0.057 0.000 1.316 196 Y HN 0.399 nan 8.280 nan 0.000 0.509 197 K N 0.028 120.352 120.400 -0.126 0.000 2.296 197 K HA -0.008 4.313 4.320 0.000 0.000 0.200 197 K C 0.461 176.627 176.600 -0.725 0.000 1.048 197 K CA 1.213 57.014 56.287 -0.811 0.000 0.966 197 K CB -0.700 31.523 32.500 -0.462 0.000 0.754 197 K HN 0.809 nan 8.250 nan 0.000 0.466 198 S N 1.775 117.384 115.700 -0.152 0.000 3.405 198 S HA -0.174 4.296 4.470 0.000 0.000 0.373 198 S C 0.027 174.552 174.600 -0.125 0.000 0.939 198 S CA 1.259 59.430 58.200 -0.049 0.000 1.295 198 S CB -0.848 62.252 63.200 -0.166 0.000 0.919 198 S HN 0.754 nan 8.310 nan 0.000 0.535 199 K N -0.238 120.126 120.400 -0.059 0.000 1.694 199 K HA 0.496 4.816 4.320 0.000 0.000 0.294 199 K C -3.160 173.455 176.600 0.025 0.000 0.847 199 K CA -1.034 55.244 56.287 -0.015 0.000 0.439 199 K CB -0.759 31.738 32.500 -0.005 0.000 3.046 199 K HN 0.177 nan 8.250 nan 0.000 1.079 200 P HA 0.030 nan 4.420 nan 0.000 0.266 200 P C 1.196 178.533 177.300 0.061 0.000 1.195 200 P CA 1.387 64.520 63.100 0.056 0.000 0.768 200 P CB 0.062 31.804 31.700 0.071 0.000 0.838 201 L N 1.437 122.693 121.223 0.054 0.000 4.436 201 L HA -0.283 4.057 4.340 0.000 0.000 0.436 201 L C 0.903 177.790 176.870 0.029 0.000 1.128 201 L CA 1.905 56.779 54.840 0.056 0.000 0.973 201 L CB -3.274 38.844 42.059 0.099 0.000 1.899 201 L HN 0.608 nan 8.230 nan 0.000 1.002 202 D N -0.325 120.083 120.400 0.013 0.000 3.350 202 D HA -0.180 4.460 4.640 0.000 0.000 0.192 202 D C 1.160 177.420 176.300 -0.067 0.000 1.258 202 D CA 1.132 55.114 54.000 -0.030 0.000 0.762 202 D CB -0.199 40.577 40.800 -0.041 0.000 0.888 202 D HN 0.887 nan 8.370 nan 0.000 0.415 203 N N 0.149 118.823 118.700 -0.044 0.000 2.454 203 N HA 0.097 4.837 4.740 0.000 0.000 0.177 203 N C 1.697 177.153 175.510 -0.089 0.000 1.049 203 N CA 0.767 53.779 53.050 -0.063 0.000 0.887 203 N CB -0.023 38.445 38.487 -0.032 0.000 1.095 203 N HN 0.360 nan 8.380 nan 0.000 0.446 204 A N 0.238 123.017 122.820 -0.068 0.000 2.019 204 A HA -0.123 4.197 4.320 0.000 0.000 0.219 204 A C 2.333 179.756 177.584 -0.269 0.000 1.164 204 A CA 1.876 53.878 52.037 -0.057 0.000 0.644 204 A CB -0.657 18.371 19.000 0.046 0.000 0.805 204 A HN 0.317 nan 8.150 nan 0.000 0.449 205 S N -0.037 115.323 115.700 -0.568 0.000 2.343 205 S HA -0.249 4.221 4.470 0.000 0.000 0.219 205 S C 2.134 176.467 174.600 -0.444 0.000 1.033 205 S CA 1.959 59.572 58.200 -0.979 0.000 1.014 205 S CB -0.363 62.346 63.200 -0.818 0.000 0.915 205 S HN 0.630 nan 8.310 nan 0.000 0.435 206 K N 0.033 120.275 120.400 -0.263 0.000 2.152 206 K HA -0.071 4.249 4.320 0.000 0.000 0.206 206 K C 2.266 178.794 176.600 -0.119 0.000 1.048 206 K CA 1.469 57.664 56.287 -0.155 0.000 0.933 206 K CB -0.276 32.155 32.500 -0.114 0.000 0.721 206 K HN 0.503 nan 8.250 nan 0.000 0.447 207 L N 0.097 121.252 121.223 -0.113 0.000 2.102 207 L HA 0.022 4.362 4.340 0.000 0.000 0.202 207 L C 2.310 179.141 176.870 -0.066 0.000 1.076 207 L CA 1.327 56.121 54.840 -0.077 0.000 0.761 207 L CB -0.322 41.712 42.059 -0.042 0.000 0.921 207 L HN 0.196 nan 8.230 nan 0.000 0.444 208 A N -0.485 122.303 122.820 -0.052 0.000 1.940 208 A HA -0.307 4.013 4.320 0.000 0.000 0.219 208 A C 2.350 179.945 177.584 0.017 0.000 1.176 208 A CA 2.371 54.420 52.037 0.019 0.000 0.631 208 A CB -1.168 17.918 19.000 0.142 0.000 0.814 208 A HN 0.569 nan 8.150 nan 0.000 0.446 209 Q N -0.525 119.259 119.800 -0.026 0.000 2.124 209 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 209 Q C 2.133 178.124 176.000 -0.014 0.000 0.977 209 Q CA 1.548 57.346 55.803 -0.010 0.000 0.850 209 Q CB -0.753 27.962 28.738 -0.038 0.000 0.901 209 Q HN 0.592 nan 8.270 nan 0.000 0.429 210 L N 0.093 121.294 121.223 -0.037 0.000 2.044 210 L HA -0.106 4.234 4.340 0.000 0.000 0.205 210 L C 2.602 179.450 176.870 -0.037 0.000 1.075 210 L CA 1.342 56.158 54.840 -0.039 0.000 0.747 210 L CB -0.801 41.224 42.059 -0.056 0.000 0.903 210 L HN 0.393 nan 8.230 nan 0.000 0.435 211 V N 0.267 120.151 119.914 -0.050 0.000 2.261 211 V HA -0.281 3.839 4.120 0.000 0.000 0.246 211 V C 2.553 178.637 176.094 -0.016 0.000 1.047 211 V CA 1.998 64.262 62.300 -0.060 0.000 1.015 211 V CB -0.452 31.319 31.823 -0.085 0.000 0.642 211 V HN 0.433 nan 8.190 nan 0.000 0.446 212 E N 0.665 120.874 120.200 0.014 0.000 2.204 212 E HA -0.244 4.106 4.350 0.000 0.000 0.194 212 E C 1.983 178.609 176.600 0.043 0.000 0.989 212 E CA 1.514 57.941 56.400 0.045 0.000 0.824 212 E CB -0.252 29.490 29.700 0.071 0.000 0.756 212 E HN 0.475 nan 8.360 nan 0.000 0.477 213 K N 0.639 121.055 120.400 0.026 0.000 2.062 213 K HA -0.058 4.262 4.320 0.000 0.000 0.205 213 K C 1.905 178.522 176.600 0.029 0.000 1.051 213 K CA 1.552 57.853 56.287 0.024 0.000 0.941 213 K CB -0.149 32.357 32.500 0.010 0.000 0.719 213 K HN -0.016 nan 8.250 nan 0.000 0.440 214 K N -0.060 120.350 120.400 0.017 0.000 2.097 214 K HA -0.018 4.302 4.320 0.000 0.000 0.205 214 K C 1.544 178.177 176.600 0.056 0.000 1.050 214 K CA 1.309 57.611 56.287 0.025 0.000 0.938 214 K CB -0.136 32.356 32.500 -0.013 0.000 0.718 214 K HN 0.263 nan 8.250 nan 0.000 0.442 215 L N -0.701 120.547 121.223 0.042 0.000 2.558 215 L HA 0.197 4.537 4.340 0.000 0.000 0.225 215 L C 1.575 178.555 176.870 0.183 0.000 1.128 215 L CA 1.226 56.115 54.840 0.082 0.000 0.868 215 L CB -0.582 41.508 42.059 0.051 0.000 1.006 215 L HN 0.047 nan 8.230 nan 0.000 0.454 216 E N 0.600 120.879 120.200 0.131 0.000 2.216 216 E HA -0.154 4.196 4.350 0.000 0.000 0.192 216 E C 0.757 177.424 176.600 0.111 0.000 0.988 216 E CA 0.951 57.427 56.400 0.127 0.000 0.834 216 E CB 0.324 30.072 29.700 0.079 0.000 0.772 216 E HN 0.614 nan 8.360 nan 0.000 0.479 217 D N -0.821 119.635 120.400 0.093 0.000 2.262 217 D HA -0.069 4.571 4.640 0.000 0.000 0.212 217 D C 0.398 176.740 176.300 0.069 0.000 0.964 217 D CA 0.270 54.305 54.000 0.057 0.000 0.875 217 D CB -0.231 40.589 40.800 0.033 0.000 0.996 217 D HN 0.127 nan 8.370 nan 0.000 0.497 218 Y N 0.909 121.199 120.300 -0.017 0.000 2.425 218 Y HA 0.141 4.691 4.550 0.000 0.000 0.331 218 Y C -0.488 175.325 175.900 -0.145 0.000 1.157 218 Y CA -0.484 57.553 58.100 -0.106 0.000 1.372 218 Y CB 0.074 38.386 38.460 -0.247 0.000 1.253 218 Y HN -0.047 nan 8.280 nan 0.000 0.536 219 Y N 4.881 125.108 120.300 -0.122 0.000 2.772 219 Y HA -0.227 4.323 4.550 0.000 0.000 0.057 219 Y C 0.690 176.569 175.900 -0.035 0.000 1.956 219 Y CA 0.338 58.419 58.100 -0.031 0.000 1.202 219 Y CB -1.577 36.942 38.460 0.099 0.000 1.862 219 Y HN 0.810 nan 8.280 nan 0.000 0.294 220 K N -0.142 120.289 120.400 0.052 0.000 3.349 220 K HA 0.021 4.342 4.320 0.000 0.000 0.210 220 K C 0.120 176.680 176.600 -0.067 0.000 0.966 220 K CA 0.852 57.139 56.287 -0.001 0.000 0.974 220 K CB -1.106 31.397 32.500 0.004 0.000 1.705 220 K HN 0.425 nan 8.250 nan 0.000 0.723 221 I N 0.427 120.923 120.570 -0.124 0.000 4.765 221 I HA 0.128 4.298 4.170 0.000 0.000 0.349 221 I C 0.832 176.829 176.117 -0.200 0.000 1.278 221 I CA 0.048 61.238 61.300 -0.183 0.000 1.331 221 I CB 1.045 38.892 38.000 -0.255 0.000 1.570 221 I HN 0.162 nan 8.210 nan 0.000 0.538 222 D N 1.732 122.007 120.400 -0.208 0.000 2.149 222 D HA -0.207 4.433 4.640 0.000 0.000 0.198 222 D C 1.320 177.571 176.300 -0.082 0.000 0.990 222 D CA 1.823 55.682 54.000 -0.235 0.000 0.839 222 D CB 0.292 41.065 40.800 -0.045 0.000 0.948 222 D HN 0.429 nan 8.370 nan 0.000 0.460 223 E N -1.764 118.411 120.200 -0.041 0.000 4.586 223 E HA -0.406 3.944 4.350 0.000 0.000 0.271 223 E C 1.428 178.036 176.600 0.014 0.000 0.767 223 E CA 1.607 57.999 56.400 -0.014 0.000 1.491 223 E CB -1.154 28.537 29.700 -0.014 0.000 1.758 223 E HN 0.396 nan 8.360 nan 0.000 0.398 224 K N 0.852 121.273 120.400 0.035 0.000 2.167 224 K HA -0.028 4.292 4.320 0.000 0.000 0.203 224 K C 1.519 178.150 176.600 0.052 0.000 1.052 224 K CA 2.141 58.461 56.287 0.056 0.000 0.956 224 K CB -0.034 32.523 32.500 0.094 0.000 0.735 224 K HN 0.351 nan 8.250 nan 0.000 0.451 225 G N 0.625 109.460 108.800 0.058 0.000 2.189 225 G HA2 -0.271 3.689 3.960 0.000 0.000 0.267 225 G HA3 -0.271 3.689 3.960 0.000 0.000 0.267 225 G C 0.670 175.586 174.900 0.026 0.000 0.975 225 G CA 0.488 45.610 45.100 0.036 0.000 0.644 225 G HN 0.299 nan 8.290 nan 0.000 0.537 226 L N -0.466 120.782 121.223 0.042 0.000 2.095 226 L HA 0.303 4.643 4.340 0.000 0.000 0.204 226 L C 0.742 177.598 176.870 -0.023 0.000 1.080 226 L CA 1.420 56.270 54.840 0.018 0.000 0.759 226 L CB -0.174 41.909 42.059 0.039 0.000 0.914 226 L HN 0.223 nan 8.230 nan 0.000 0.439 227 I N 1.243 121.784 120.570 -0.048 0.000 2.465 227 I HA 0.358 4.528 4.170 0.000 0.000 0.291 227 I C -0.220 175.705 176.117 -0.320 0.000 1.014 227 I CA -0.399 60.769 61.300 -0.221 0.000 1.093 227 I CB 1.647 39.431 38.000 -0.359 0.000 1.267 227 I HN 0.023 nan 8.210 nan 0.000 0.431 228 K N 4.621 124.859 120.400 -0.271 0.000 2.543 228 K HA 0.612 4.933 4.320 0.000 0.000 0.255 228 K C -0.550 175.950 176.600 -0.167 0.000 0.934 228 K CA 0.007 56.169 56.287 -0.210 0.000 0.810 228 K CB 2.447 34.905 32.500 -0.070 0.000 1.315 228 K HN 0.850 nan 8.250 nan 0.000 0.433 229 G N 3.335 112.056 108.800 -0.131 0.000 2.733 229 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 229 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 229 G C -1.088 173.746 174.900 -0.111 0.000 1.373 229 G CA -0.757 44.293 45.100 -0.084 0.000 0.838 229 G HN 0.537 nan 8.290 nan 0.000 0.588 230 K N 1.472 121.835 120.400 -0.061 0.000 2.447 230 K HA 0.289 4.609 4.320 0.000 0.000 0.281 230 K C 1.476 178.039 176.600 -0.063 0.000 1.031 230 K CA 0.687 56.944 56.287 -0.049 0.000 1.019 230 K CB 0.405 32.894 32.500 -0.019 0.000 0.918 230 K HN 0.955 nan 8.250 nan 0.000 0.476 231 T N 0.177 114.690 114.554 -0.068 0.000 2.754 231 T HA 0.115 4.465 4.350 0.000 0.000 0.286 231 T C 0.503 175.182 174.700 -0.035 0.000 0.997 231 T CA -0.750 61.314 62.100 -0.059 0.000 0.982 231 T CB 0.772 69.603 68.868 -0.061 0.000 1.027 231 T HN 0.298 nan 8.240 nan 0.000 0.529 232 Q N 1.742 121.523 119.800 -0.032 0.000 2.901 232 Q HA 0.375 4.715 4.340 0.000 0.000 0.265 232 Q C -0.322 175.665 176.000 -0.022 0.000 1.263 232 Q CA -0.322 55.466 55.803 -0.025 0.000 1.088 232 Q CB 0.147 28.869 28.738 -0.027 0.000 1.339 232 Q HN 0.869 nan 8.270 nan 0.000 0.546 233 S N 0.237 115.928 115.700 -0.015 0.000 2.537 233 S HA 0.543 5.014 4.470 0.000 0.000 0.271 233 S C -0.970 173.629 174.600 -0.002 0.000 1.148 233 S CA -0.932 57.259 58.200 -0.016 0.000 0.868 233 S CB 1.921 65.108 63.200 -0.023 0.000 1.115 233 S HN 0.371 nan 8.310 nan 0.000 0.461 234 Q N 1.824 121.622 119.800 -0.004 0.000 2.342 234 Q HA 0.753 5.093 4.340 0.000 0.000 0.267 234 Q C -1.351 174.648 176.000 -0.001 0.000 1.038 234 Q CA -1.171 54.640 55.803 0.014 0.000 0.832 234 Q CB 1.725 30.482 28.738 0.032 0.000 1.323 234 Q HN 0.613 nan 8.270 nan 0.000 0.448 235 L N 3.299 124.531 121.223 0.015 0.000 2.276 235 L HA 0.432 4.772 4.340 0.000 0.000 0.286 235 L C -1.454 175.437 176.870 0.035 0.000 1.061 235 L CA -0.429 54.423 54.840 0.019 0.000 0.807 235 L CB 0.955 43.021 42.059 0.012 0.000 1.177 235 L HN 0.725 nan 8.230 nan 0.000 0.429 236 L N 6.309 127.561 121.223 0.048 0.000 2.282 236 L HA 0.480 4.820 4.340 0.000 0.000 0.288 236 L C -0.596 176.360 176.870 0.144 0.000 1.033 236 L CA -0.638 54.254 54.840 0.086 0.000 0.807 236 L CB 1.459 43.538 42.059 0.033 0.000 1.209 236 L HN 0.459 nan 8.230 nan 0.000 0.423 237 I N 5.614 126.291 120.570 0.178 0.000 2.339 237 I HA 0.477 4.647 4.170 0.000 0.000 0.290 237 I C 0.058 176.255 176.117 0.133 0.000 0.994 237 I CA -0.415 61.002 61.300 0.195 0.000 1.191 237 I CB 1.246 39.358 38.000 0.188 0.000 1.343 237 I HN 0.499 nan 8.210 nan 0.000 0.458 238 I N 1.405 121.999 120.570 0.040 0.000 2.730 238 I HA 0.646 4.816 4.170 0.000 0.000 0.298 238 I C -1.066 175.019 176.117 -0.053 0.000 1.089 238 I CA -0.759 60.480 61.300 -0.102 0.000 1.041 238 I CB 2.853 40.618 38.000 -0.391 0.000 1.235 238 I HN 0.229 nan 8.210 nan 0.000 0.423 239 D N 2.606 123.026 120.400 0.034 0.000 2.181 239 D HA 0.337 4.977 4.640 0.000 0.000 0.248 239 D C 0.937 177.418 176.300 0.301 0.000 1.020 239 D CA -0.529 53.561 54.000 0.150 0.000 0.891 239 D CB 2.087 42.977 40.800 0.150 0.000 1.187 239 D HN 0.452 nan 8.370 nan 0.000 0.443 240 R N 1.935 122.592 120.500 0.262 0.000 2.226 240 R HA -0.119 4.221 4.340 0.000 0.000 0.246 240 R C 1.710 178.127 176.300 0.194 0.000 1.161 240 R CA 1.222 57.470 56.100 0.246 0.000 0.997 240 R CB -0.686 29.660 30.300 0.077 0.000 0.870 240 R HN 0.645 nan 8.270 nan 0.000 0.465 241 G N 0.749 109.639 108.800 0.149 0.000 2.440 241 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 241 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 241 G C 1.337 176.306 174.900 0.115 0.000 1.154 241 G CA 0.834 45.999 45.100 0.109 0.000 0.767 241 G HN 0.488 nan 8.290 nan 0.000 0.552 242 F N 1.372 121.371 119.950 0.082 0.000 2.141 242 F HA -0.110 4.417 4.527 0.000 0.000 0.300 242 F C 0.411 176.336 175.800 0.208 0.000 1.079 242 F CA 1.325 59.422 58.000 0.161 0.000 1.264 242 F CB -0.158 38.962 39.000 0.200 0.000 1.011 242 F HN 0.173 nan 8.300 nan 0.000 0.487 243 D N 0.426 120.345 120.400 -0.801 0.000 2.328 243 D HA 0.238 4.878 4.640 0.000 0.000 0.243 243 D C -2.522 173.525 176.300 -0.421 0.000 1.324 243 D CA -2.014 51.576 54.000 -0.683 0.000 0.966 243 D CB 1.296 41.523 40.800 -0.955 0.000 1.324 243 D HN -0.018 nan 8.370 nan 0.000 0.549 244 P HA 0.055 nan 4.420 nan 0.000 0.257 244 P C 1.139 177.999 177.300 -0.733 0.000 1.281 244 P CA 0.009 62.797 63.100 -0.521 0.000 0.826 244 P CB 0.706 31.839 31.700 -0.945 0.000 1.237 245 V N -0.147 119.450 119.914 -0.528 0.000 2.283 245 V HA -0.108 4.012 4.120 0.000 0.000 0.239 245 V C 2.415 178.406 176.094 -0.173 0.000 1.035 245 V CA 1.916 63.959 62.300 -0.428 0.000 1.018 245 V CB -1.708 29.842 31.823 -0.456 0.000 0.658 245 V HN 0.084 nan 8.190 nan 0.000 0.459 246 S N 0.889 116.629 115.700 0.068 0.000 2.465 246 S HA -0.166 4.304 4.470 0.000 0.000 0.241 246 S C 2.024 176.713 174.600 0.149 0.000 1.000 246 S CA 1.677 60.016 58.200 0.232 0.000 0.964 246 S CB -0.559 62.876 63.200 0.392 0.000 0.763 246 S HN 0.884 nan 8.310 nan 0.000 0.512 247 T N -1.650 112.973 114.554 0.116 0.000 3.051 247 T HA 0.079 4.429 4.350 0.000 0.000 0.269 247 T C 1.338 176.150 174.700 0.186 0.000 1.127 247 T CA 0.739 62.947 62.100 0.179 0.000 1.107 247 T CB -0.043 68.998 68.868 0.288 0.000 0.898 247 T HN 0.249 nan 8.240 nan 0.000 0.517 248 V N -0.221 119.771 119.914 0.130 0.000 3.473 248 V HA 0.330 4.450 4.120 0.000 0.000 0.253 248 V C 0.547 176.672 176.094 0.051 0.000 1.340 248 V CA -0.357 62.016 62.300 0.121 0.000 1.103 248 V CB 0.354 32.267 31.823 0.150 0.000 0.881 248 V HN 0.336 nan 8.190 nan 0.000 0.451 249 L N 1.836 123.080 121.223 0.035 0.000 2.559 249 L HA 0.045 4.385 4.340 0.000 0.000 0.274 249 L C 0.769 177.689 176.870 0.083 0.000 1.205 249 L CA 0.985 55.858 54.840 0.055 0.000 0.907 249 L CB -0.773 41.319 42.059 0.054 0.000 1.153 249 L HN 0.366 nan 8.230 nan 0.000 0.490 250 H N 3.487 122.602 119.070 0.075 0.000 3.432 250 H HA 0.003 4.559 4.556 0.000 0.000 0.252 250 H C 0.322 175.722 175.328 0.119 0.000 1.397 250 H CA 0.019 56.121 56.048 0.089 0.000 1.549 250 H CB 0.156 29.955 29.762 0.062 0.000 1.699 250 H HN 0.545 nan 8.280 nan 0.000 0.523 251 E N 1.563 121.869 120.200 0.177 0.000 2.374 251 E HA 0.045 4.395 4.350 0.000 0.000 0.260 251 E C 0.216 176.895 176.600 0.132 0.000 1.101 251 E CA -0.310 56.192 56.400 0.170 0.000 0.907 251 E CB 0.790 30.586 29.700 0.161 0.000 1.014 251 E HN 0.372 nan 8.360 nan 0.000 0.427 252 L N 1.358 122.619 121.223 0.065 0.000 2.781 252 L HA 0.126 4.466 4.340 0.000 0.000 0.245 252 L C 0.208 176.907 176.870 -0.286 0.000 1.118 252 L CA 0.339 55.100 54.840 -0.132 0.000 0.918 252 L CB 0.065 41.999 42.059 -0.208 0.000 1.246 252 L HN 0.616 nan 8.230 nan 0.000 0.526 253 T N -2.583 111.918 114.554 -0.088 0.000 2.750 253 T HA 0.060 4.410 4.350 0.000 0.000 0.286 253 T C 1.428 176.144 174.700 0.028 0.000 0.911 253 T CA -0.287 61.793 62.100 -0.034 0.000 1.130 253 T CB -0.413 68.493 68.868 0.063 0.000 0.873 253 T HN 0.171 nan 8.240 nan 0.000 0.536 254 F N 1.796 121.648 119.950 -0.162 0.000 2.379 254 F HA -0.466 4.061 4.527 0.000 0.000 0.267 254 F C 2.661 178.390 175.800 -0.118 0.000 1.168 254 F CA 2.329 60.246 58.000 -0.139 0.000 1.513 254 F CB -0.273 38.650 39.000 -0.128 0.000 0.811 254 F HN 0.670 nan 8.300 nan 0.000 0.507 255 Q N -0.121 119.649 119.800 -0.050 0.000 2.014 255 Q HA -0.302 4.038 4.340 0.000 0.000 0.207 255 Q C 2.263 178.179 176.000 -0.141 0.000 0.993 255 Q CA 1.872 57.570 55.803 -0.174 0.000 0.850 255 Q CB -0.478 28.003 28.738 -0.430 0.000 0.916 255 Q HN 0.612 nan 8.270 nan 0.000 0.417 256 A N 0.722 123.485 122.820 -0.096 0.000 1.927 256 A HA -0.273 4.047 4.320 0.000 0.000 0.220 256 A C 2.035 179.661 177.584 0.069 0.000 1.185 256 A CA 2.009 54.065 52.037 0.031 0.000 0.639 256 A CB -0.695 18.381 19.000 0.127 0.000 0.820 256 A HN 0.608 nan 8.150 nan 0.000 0.451 257 M N -0.955 118.695 119.600 0.083 0.000 2.098 257 M HA -0.031 4.449 4.480 0.000 0.000 0.262 257 M C 2.401 178.764 176.300 0.105 0.000 1.072 257 M CA 1.470 56.834 55.300 0.107 0.000 1.133 257 M CB -0.256 32.395 32.600 0.084 0.000 1.344 257 M HN 0.438 nan 8.290 nan 0.000 0.414 258 A N -0.261 122.627 122.820 0.113 0.000 1.865 258 A HA -0.238 4.082 4.320 0.000 0.000 0.217 258 A C 1.772 179.312 177.584 -0.073 0.000 1.191 258 A CA 1.737 53.779 52.037 0.007 0.000 0.623 258 A CB -1.480 17.464 19.000 -0.094 0.000 0.826 258 A HN 0.649 nan 8.150 nan 0.000 0.444 259 Y N -0.135 120.073 120.300 -0.155 0.000 2.333 259 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 259 Y C 2.346 178.238 175.900 -0.014 0.000 1.144 259 Y CA 1.465 59.488 58.100 -0.128 0.000 1.228 259 Y CB -0.235 38.024 38.460 -0.335 0.000 0.985 259 Y HN 0.484 nan 8.280 nan 0.000 0.542 260 D N -0.140 120.342 120.400 0.137 0.000 2.085 260 D HA -0.120 4.520 4.640 0.000 0.000 0.199 260 D C 1.948 178.288 176.300 0.066 0.000 0.981 260 D CA 1.506 55.560 54.000 0.089 0.000 0.834 260 D CB -0.208 40.618 40.800 0.042 0.000 0.992 260 D HN 0.256 nan 8.370 nan 0.000 0.457 261 L N -0.343 120.928 121.223 0.080 0.000 2.068 261 L HA 0.111 4.451 4.340 0.000 0.000 0.204 261 L C 1.064 177.969 176.870 0.058 0.000 1.076 261 L CA 0.240 55.137 54.840 0.095 0.000 0.753 261 L CB -0.665 41.469 42.059 0.126 0.000 0.910 261 L HN -0.021 nan 8.230 nan 0.000 0.439 262 L N 0.910 122.145 121.223 0.020 0.000 2.439 262 L HA 0.233 4.573 4.340 0.000 0.000 0.261 262 L C -2.042 174.828 176.870 -0.001 0.000 1.153 262 L CA -1.474 53.367 54.840 0.002 0.000 0.808 262 L CB -0.047 41.971 42.059 -0.068 0.000 1.126 262 L HN -0.123 nan 8.230 nan 0.000 0.460 263 P HA 0.283 nan 4.420 nan 0.000 0.219 263 P C -0.570 176.730 177.300 0.000 0.000 1.847 263 P CA 0.024 63.136 63.100 0.021 0.000 1.059 263 P CB -0.227 31.492 31.700 0.032 0.000 1.900 264 I N 1.134 121.664 120.570 -0.067 0.000 2.317 264 I HA 0.216 4.386 4.170 0.000 0.000 0.286 264 I C 0.663 176.756 176.117 -0.040 0.000 1.119 264 I CA -0.375 60.842 61.300 -0.138 0.000 1.228 264 I CB 0.228 37.941 38.000 -0.479 0.000 1.476 264 I HN 0.033 nan 8.210 nan 0.000 0.514 265 E N 3.995 124.201 120.200 0.010 0.000 2.313 265 E HA 0.212 4.562 4.350 0.000 0.000 0.276 265 E C -0.008 176.621 176.600 0.048 0.000 1.031 265 E CA -0.172 56.261 56.400 0.055 0.000 0.857 265 E CB 0.464 30.187 29.700 0.038 0.000 1.040 265 E HN 0.459 nan 8.360 nan 0.000 0.408 266 N N 3.253 122.009 118.700 0.093 0.000 2.780 266 N HA -0.181 4.559 4.740 0.000 0.000 0.248 266 N C -0.992 174.553 175.510 0.059 0.000 1.102 266 N CA 0.645 53.740 53.050 0.075 0.000 0.697 266 N CB -0.655 37.853 38.487 0.036 0.000 1.028 266 N HN 0.693 nan 8.380 nan 0.000 0.554 267 D N -2.841 117.634 120.400 0.126 0.000 3.028 267 D HA -0.239 4.401 4.640 0.000 0.000 0.211 267 D C 0.214 176.451 176.300 -0.104 0.000 1.136 267 D CA 1.957 56.008 54.000 0.084 0.000 0.987 267 D CB -1.266 39.579 40.800 0.074 0.000 1.128 267 D HN 0.545 nan 8.370 nan 0.000 0.406 268 T N 0.219 114.715 114.554 -0.096 0.000 2.801 268 T HA 0.296 4.646 4.350 0.000 0.000 0.306 268 T C -0.530 174.091 174.700 -0.131 0.000 1.020 268 T CA -0.719 61.296 62.100 -0.141 0.000 0.948 268 T CB 0.149 68.942 68.868 -0.125 0.000 0.962 268 T HN 0.113 nan 8.240 nan 0.000 0.465 269 Y N 5.011 125.128 120.300 -0.306 0.000 2.465 269 Y HA 0.379 4.929 4.550 0.000 0.000 0.331 269 Y C 0.322 176.077 175.900 -0.241 0.000 1.102 269 Y CA -0.612 57.316 58.100 -0.287 0.000 1.358 269 Y CB 0.467 38.727 38.460 -0.333 0.000 1.213 269 Y HN 0.585 nan 8.280 nan 0.000 0.525 270 K N 5.252 125.298 120.400 -0.590 0.000 2.143 270 K HA 0.205 4.525 4.320 0.000 0.000 0.272 270 K C -0.546 175.596 176.600 -0.763 0.000 1.001 270 K CA -0.435 55.522 56.287 -0.550 0.000 0.915 270 K CB 0.458 32.812 32.500 -0.244 0.000 1.047 270 K HN 0.667 nan 8.250 nan 0.000 0.458 280 A N 1.706 124.299 122.820 -0.378 0.000 2.459 280 A HA 0.564 4.884 4.320 0.000 0.000 0.296 280 A C -1.032 176.409 177.584 -0.240 0.000 1.039 280 A CA -0.723 51.158 52.037 -0.259 0.000 0.698 280 A CB 1.875 20.749 19.000 -0.211 0.000 1.261 280 A HN 0.364 nan 8.150 nan 0.000 0.405 281 V N 3.267 123.049 119.914 -0.221 0.000 2.455 281 V HA 0.189 4.309 4.120 0.000 0.000 0.273 281 V C 0.123 175.983 176.094 -0.389 0.000 1.045 281 V CA 0.014 62.166 62.300 -0.246 0.000 0.976 281 V CB 0.801 32.523 31.823 -0.169 0.000 0.993 281 V HN 0.674 nan 8.190 nan 0.000 0.475 282 L N 7.159 128.024 121.223 -0.595 0.000 2.401 282 L HA 0.426 4.766 4.340 0.000 0.000 0.283 282 L C 0.503 176.613 176.870 -1.266 0.000 1.151 282 L CA 0.204 54.270 54.840 -1.291 0.000 0.942 282 L CB -0.405 40.787 42.059 -1.444 0.000 1.283 282 L HN 0.835 nan 8.230 nan 0.000 0.442 283 E N 0.854 120.616 120.200 -0.730 0.000 2.429 283 E HA 0.295 4.645 4.350 0.000 0.000 0.276 283 E C -0.343 176.405 176.600 0.247 0.000 0.953 283 E CA -0.903 55.411 56.400 -0.144 0.000 0.787 283 E CB 1.202 30.858 29.700 -0.073 0.000 1.307 283 E HN 0.238 nan 8.360 nan 0.000 0.458 284 E N 0.457 120.856 120.200 0.331 0.000 2.333 284 E HA -0.162 4.188 4.350 0.000 0.000 0.198 284 E C 0.520 177.234 176.600 0.190 0.000 1.007 284 E CA 0.903 57.487 56.400 0.307 0.000 0.845 284 E CB 0.034 29.882 29.700 0.246 0.000 0.766 284 E HN 0.443 nan 8.360 nan 0.000 0.507 285 D N 1.063 121.537 120.400 0.124 0.000 2.183 285 D HA -0.141 4.499 4.640 0.000 0.000 0.203 285 D C 1.633 177.982 176.300 0.082 0.000 0.969 285 D CA 0.637 54.680 54.000 0.072 0.000 0.842 285 D CB -0.108 40.707 40.800 0.025 0.000 0.957 285 D HN 0.144 nan 8.370 nan 0.000 0.484 286 D N 1.484 121.953 120.400 0.115 0.000 2.158 286 D HA -0.207 4.433 4.640 0.000 0.000 0.197 286 D C 0.942 177.314 176.300 0.120 0.000 0.995 286 D CA 1.982 56.059 54.000 0.129 0.000 0.846 286 D CB 0.223 41.142 40.800 0.198 0.000 0.941 286 D HN 0.291 nan 8.370 nan 0.000 0.456 287 D N -1.563 118.922 120.400 0.142 0.000 2.628 287 D HA -0.301 4.339 4.640 0.000 0.000 0.161 287 D C 1.565 177.892 176.300 0.045 0.000 1.667 287 D CA 1.906 55.960 54.000 0.089 0.000 1.663 287 D CB -1.481 39.356 40.800 0.060 0.000 1.324 287 D HN 0.417 nan 8.370 nan 0.000 0.418 288 L N -1.997 119.233 121.223 0.011 0.000 2.044 288 L HA 0.052 4.392 4.340 0.000 0.000 0.205 288 L C 2.561 179.346 176.870 -0.141 0.000 1.075 288 L CA 1.568 56.354 54.840 -0.090 0.000 0.747 288 L CB -0.812 41.143 42.059 -0.174 0.000 0.903 288 L HN 0.283 nan 8.230 nan 0.000 0.435 289 W N 0.888 121.974 121.300 -0.356 0.000 2.325 289 W HA -0.197 4.463 4.660 0.000 0.000 0.299 289 W C 2.274 178.737 176.519 -0.095 0.000 1.215 289 W CA 1.618 58.828 57.345 -0.226 0.000 1.244 289 W CB -0.345 29.154 29.460 0.065 0.000 1.140 289 W HN -0.184 nan 8.180 nan 0.000 0.523 290 V N 1.174 121.081 119.914 -0.011 0.000 2.343 290 V HA -0.308 3.812 4.120 0.000 0.000 0.247 290 V C 2.782 178.807 176.094 -0.115 0.000 1.051 290 V CA 3.099 65.332 62.300 -0.111 0.000 1.036 290 V CB -1.816 30.028 31.823 0.035 0.000 0.654 290 V HN 0.323 nan 8.190 nan 0.000 0.451 291 R N -0.552 119.910 120.500 -0.063 0.000 2.148 291 R HA 0.202 4.542 4.340 0.000 0.000 0.223 291 R C 1.924 178.206 176.300 -0.029 0.000 1.088 291 R CA 1.778 57.860 56.100 -0.031 0.000 0.985 291 R CB -1.362 28.930 30.300 -0.013 0.000 0.880 291 R HN 0.651 nan 8.270 nan 0.000 0.451 292 V N 1.058 120.932 119.914 -0.065 0.000 3.621 292 V HA 0.096 4.216 4.120 0.000 0.000 0.263 292 V C 2.211 178.313 176.094 0.014 0.000 1.272 292 V CA 0.863 63.187 62.300 0.040 0.000 1.080 292 V CB -0.250 31.666 31.823 0.155 0.000 0.816 292 V HN 0.539 nan 8.190 nan 0.000 0.451 293 R N -0.845 119.441 120.500 -0.357 0.000 2.189 293 R HA -0.132 4.208 4.340 0.000 0.000 0.223 293 R C 1.350 177.328 176.300 -0.536 0.000 1.092 293 R CA 2.052 57.749 56.100 -0.673 0.000 0.989 293 R CB -0.470 28.917 30.300 -1.522 0.000 0.876 293 R HN 0.700 nan 8.270 nan 0.000 0.457 294 H N -0.771 118.179 119.070 -0.200 0.000 2.705 294 H HA 0.336 4.892 4.556 0.000 0.000 0.269 294 H C 0.082 175.406 175.328 -0.007 0.000 0.998 294 H CA -0.418 55.563 56.048 -0.111 0.000 1.193 294 H CB 0.529 30.200 29.762 -0.152 0.000 1.485 294 H HN -0.121 nan 8.280 nan 0.000 0.521 295 R N 1.133 121.696 120.500 0.105 0.000 2.404 295 R HA 0.105 4.445 4.340 0.000 0.000 0.291 295 R C -0.131 176.227 176.300 0.098 0.000 1.025 295 R CA -0.487 55.678 56.100 0.109 0.000 0.991 295 R CB 0.414 30.764 30.300 0.084 0.000 1.053 295 R HN 0.417 nan 8.270 nan 0.000 0.479 296 H N 2.482 121.561 119.070 0.016 0.000 3.038 296 H HA -0.116 4.440 4.556 0.000 0.000 0.338 296 H C 1.407 176.664 175.328 -0.118 0.000 1.041 296 H CA 0.551 56.586 56.048 -0.022 0.000 1.394 296 H CB 0.858 30.618 29.762 -0.003 0.000 1.357 296 H HN 0.563 nan 8.280 nan 0.000 0.600 297 I N 4.926 125.201 120.570 -0.491 0.000 2.185 297 I HA -0.326 3.844 4.170 0.000 0.000 0.246 297 I C 2.270 178.225 176.117 -0.270 0.000 1.088 297 I CA 2.158 63.174 61.300 -0.473 0.000 1.347 297 I CB -0.513 37.135 38.000 -0.587 0.000 1.041 297 I HN 0.731 nan 8.210 nan 0.000 0.415 298 A N -0.005 122.825 122.820 0.017 0.000 1.858 298 A HA -0.154 4.166 4.320 0.000 0.000 0.216 298 A C 2.013 179.568 177.584 -0.048 0.000 1.190 298 A CA 2.142 54.166 52.037 -0.021 0.000 0.617 298 A CB -1.402 17.616 19.000 0.031 0.000 0.827 298 A HN 0.606 nan 8.150 nan 0.000 0.443 299 V N -1.998 117.917 119.914 0.001 0.000 3.478 299 V HA 0.182 4.302 4.120 0.000 0.000 0.323 299 V C 1.351 177.424 176.094 -0.035 0.000 1.241 299 V CA 0.705 62.990 62.300 -0.024 0.000 1.274 299 V CB -0.603 31.216 31.823 -0.008 0.000 1.115 299 V HN 0.145 nan 8.190 nan 0.000 0.424 300 V N -0.185 119.675 119.914 -0.089 0.000 2.685 300 V HA -0.020 4.100 4.120 0.000 0.000 0.244 300 V C 2.942 178.990 176.094 -0.077 0.000 1.054 300 V CA 1.803 64.037 62.300 -0.109 0.000 1.076 300 V CB 0.611 32.257 31.823 -0.296 0.000 0.725 300 V HN 0.598 nan 8.190 nan 0.000 0.467 301 L N 0.730 121.898 121.223 -0.091 0.000 2.351 301 L HA -0.168 4.172 4.340 0.000 0.000 0.220 301 L C 2.493 179.347 176.870 -0.026 0.000 1.127 301 L CA 2.661 57.469 54.840 -0.053 0.000 0.786 301 L CB -1.339 40.686 42.059 -0.058 0.000 0.914 301 L HN 0.584 nan 8.230 nan 0.000 0.443 302 E N 0.290 120.475 120.200 -0.025 0.000 2.118 302 E HA -0.228 4.122 4.350 0.000 0.000 0.195 302 E C 0.570 177.171 176.600 0.001 0.000 0.992 302 E CA 1.211 57.604 56.400 -0.012 0.000 0.804 302 E CB -0.130 29.564 29.700 -0.010 0.000 0.741 302 E HN 0.776 nan 8.360 nan 0.000 0.458 303 E N 1.638 121.842 120.200 0.008 0.000 1.775 303 E HA 0.079 4.429 4.350 0.000 0.000 0.266 303 E C 0.577 177.189 176.600 0.022 0.000 1.191 303 E CA -0.254 56.156 56.400 0.017 0.000 1.048 303 E CB -0.797 28.918 29.700 0.025 0.000 1.081 303 E HN 0.255 nan 8.360 nan 0.000 0.434 334 M N 1.256 120.859 119.600 0.004 0.000 2.921 334 M HA 0.491 4.971 4.480 0.000 0.000 0.319 334 M C -0.095 176.208 176.300 0.005 0.000 1.710 334 M CA 0.497 55.800 55.300 0.005 0.000 1.471 334 M CB -1.465 31.137 32.600 0.005 0.000 1.832 334 M HN 1.304 nan 8.290 nan 0.000 0.467 335 P HA 0.286 nan 4.420 nan 0.000 0.260 335 P C 1.324 178.629 177.300 0.008 0.000 1.222 335 P CA 1.503 64.607 63.100 0.007 0.000 0.843 335 P CB -0.320 31.384 31.700 0.007 0.000 1.159 336 H N -3.562 115.513 119.070 0.008 0.000 2.495 336 H HA 0.208 4.764 4.556 0.000 0.000 0.287 336 H C 1.788 177.122 175.328 0.010 0.000 1.033 336 H CA 1.662 57.716 56.048 0.010 0.000 1.307 336 H CB -1.529 28.239 29.762 0.010 0.000 1.401 336 H HN 0.518 nan 8.280 nan 0.000 0.555 337 F N 2.595 122.550 119.950 0.009 0.000 2.753 337 F HA 0.107 4.634 4.527 0.000 0.000 0.299 337 F C 2.320 178.125 175.800 0.009 0.000 1.265 337 F CA 0.931 58.936 58.000 0.008 0.000 1.453 337 F CB -1.396 37.608 39.000 0.007 0.000 1.118 337 F HN 0.774 nan 8.300 nan 0.000 0.579 338 R N -0.529 119.978 120.500 0.010 0.000 2.240 338 R HA 0.181 4.521 4.340 0.000 0.000 0.203 338 R C 1.292 177.600 176.300 0.014 0.000 1.011 338 R CA 0.504 56.611 56.100 0.011 0.000 1.007 338 R CB -0.194 30.113 30.300 0.012 0.000 0.911 338 R HN 0.483 nan 8.270 nan 0.000 0.468 339 K N -0.278 120.131 120.400 0.015 0.000 1.779 339 K HA -0.431 3.889 4.320 0.000 0.000 0.128 339 K C 0.367 176.980 176.600 0.022 0.000 1.288 339 K CA 2.184 58.482 56.287 0.019 0.000 0.398 339 K CB -0.902 31.609 32.500 0.019 0.000 0.609 339 K HN 0.443 nan 8.250 nan 0.000 0.874 340 Q N -0.892 118.923 119.800 0.025 0.000 2.907 340 Q HA -0.258 4.082 4.340 0.000 0.000 0.164 340 Q C 1.062 177.086 176.000 0.040 0.000 1.087 340 Q CA 2.220 58.041 55.803 0.031 0.000 1.124 340 Q CB -1.691 27.063 28.738 0.027 0.000 0.996 340 Q HN 0.657 nan 8.270 nan 0.000 1.040 341 I N 1.923 122.516 120.570 0.038 0.000 2.479 341 I HA -0.265 3.905 4.170 0.000 0.000 0.258 341 I C 2.125 178.275 176.117 0.055 0.000 1.165 341 I CA 2.153 63.480 61.300 0.044 0.000 1.422 341 I CB -0.156 37.866 38.000 0.036 0.000 1.087 341 I HN 0.548 nan 8.210 nan 0.000 0.441 342 S N 0.684 116.415 115.700 0.052 0.000 2.382 342 S HA -0.197 4.273 4.470 0.000 0.000 0.228 342 S C 1.969 176.616 174.600 0.077 0.000 1.027 342 S CA 0.847 59.082 58.200 0.059 0.000 0.991 342 S CB -0.359 62.870 63.200 0.048 0.000 0.823 342 S HN 0.425 nan 8.310 nan 0.000 0.469 343 K N 0.926 121.376 120.400 0.083 0.000 2.103 343 K HA 0.059 4.379 4.320 0.000 0.000 0.204 343 K C 2.460 179.168 176.600 0.180 0.000 1.052 343 K CA 0.860 57.221 56.287 0.124 0.000 0.945 343 K CB -0.533 32.027 32.500 0.100 0.000 0.722 343 K HN 0.419 nan 8.250 nan 0.000 0.443 344 Q N 0.759 120.633 119.800 0.124 0.000 2.096 344 Q HA -0.129 4.212 4.340 0.000 0.000 0.204 344 Q C 2.313 178.406 176.000 0.156 0.000 0.982 344 Q CA 1.809 57.687 55.803 0.125 0.000 0.850 344 Q CB -0.461 28.324 28.738 0.079 0.000 0.901 344 Q HN 0.342 nan 8.270 nan 0.000 0.422 345 V N -2.655 117.335 119.914 0.127 0.000 2.427 345 V HA -0.126 3.994 4.120 0.000 0.000 0.248 345 V C 2.343 178.519 176.094 0.138 0.000 1.051 345 V CA 1.312 63.682 62.300 0.117 0.000 1.048 345 V CB -1.101 30.775 31.823 0.088 0.000 0.666 345 V HN 0.031 nan 8.190 nan 0.000 0.456 346 V N 1.298 121.295 119.914 0.138 0.000 2.370 346 V HA -0.331 3.789 4.120 0.000 0.000 0.252 346 V C 2.547 178.636 176.094 -0.008 0.000 1.068 346 V CA 2.968 65.312 62.300 0.074 0.000 1.061 346 V CB -1.089 30.747 31.823 0.022 0.000 0.656 346 V HN 0.730 nan 8.190 nan 0.000 0.455 347 H N -1.711 117.432 119.070 0.122 0.000 2.451 347 H HA 0.165 4.721 4.556 0.000 0.000 0.294 347 H C 2.020 177.475 175.328 0.212 0.000 1.028 347 H CA 0.800 56.959 56.048 0.186 0.000 1.349 347 H CB -0.081 29.818 29.762 0.228 0.000 1.444 347 H HN 0.255 nan 8.280 nan 0.000 0.538 348 L N 0.698 122.070 121.223 0.248 0.000 2.093 348 L HA -0.165 4.175 4.340 0.000 0.000 0.208 348 L C 2.371 179.301 176.870 0.100 0.000 1.085 348 L CA 1.324 56.248 54.840 0.140 0.000 0.755 348 L CB -0.290 41.830 42.059 0.102 0.000 0.904 348 L HN 0.464 nan 8.230 nan 0.000 0.435 349 N N 0.440 119.207 118.700 0.111 0.000 2.216 349 N HA -0.192 4.548 4.740 0.000 0.000 0.183 349 N C 2.070 177.634 175.510 0.089 0.000 1.017 349 N CA 0.912 54.024 53.050 0.103 0.000 0.861 349 N CB 0.108 38.671 38.487 0.127 0.000 0.986 349 N HN 0.222 nan 8.380 nan 0.000 0.428 350 L N 1.593 122.844 121.223 0.046 0.000 2.046 350 L HA 0.007 4.348 4.340 0.000 0.000 0.208 350 L C 2.437 179.307 176.870 0.001 0.000 1.077 350 L CA 1.863 56.610 54.840 -0.154 0.000 0.747 350 L CB -0.765 41.066 42.059 -0.380 0.000 0.896 350 L HN 0.212 nan 8.230 nan 0.000 0.432 351 A N -1.047 121.841 122.820 0.114 0.000 1.972 351 A HA -0.202 4.118 4.320 0.000 0.000 0.219 351 A C 2.318 179.869 177.584 -0.056 0.000 1.169 351 A CA 1.584 53.592 52.037 -0.048 0.000 0.635 351 A CB -0.667 18.212 19.000 -0.202 0.000 0.810 351 A HN 0.590 nan 8.150 nan 0.000 0.446 352 E N 0.317 120.516 120.200 -0.003 0.000 2.106 352 E HA -0.185 4.165 4.350 0.000 0.000 0.192 352 E C 0.948 177.563 176.600 0.026 0.000 0.984 352 E CA 1.273 57.679 56.400 0.011 0.000 0.806 352 E CB -0.246 29.474 29.700 0.033 0.000 0.750 352 E HN 0.594 nan 8.360 nan 0.000 0.458 353 D N -0.105 120.316 120.400 0.034 0.000 2.269 353 D HA -0.094 4.546 4.640 0.000 0.000 0.208 353 D C 1.859 178.177 176.300 0.030 0.000 0.963 353 D CA 0.348 54.376 54.000 0.046 0.000 0.864 353 D CB -0.041 40.806 40.800 0.078 0.000 0.936 353 D HN 0.215 nan 8.370 nan 0.000 0.505 354 C N 0.509 119.814 119.300 0.007 0.000 2.467 354 C HA 0.032 4.493 4.460 0.000 0.000 0.279 354 C C 2.478 177.490 174.990 0.036 0.000 1.347 354 C CA 0.167 59.195 59.018 0.017 0.000 1.748 354 C CB -0.625 27.114 27.740 -0.001 0.000 1.977 354 C HN 0.247 nan 8.230 nan 0.000 0.501 355 M N 0.698 120.306 119.600 0.013 0.000 2.236 355 M HA -0.033 4.447 4.480 0.000 0.000 0.266 355 M C 1.887 178.264 176.300 0.127 0.000 1.070 355 M CA 1.268 56.598 55.300 0.050 0.000 1.137 355 M CB -1.337 31.257 32.600 -0.010 0.000 1.378 355 M HN 0.493 nan 8.290 nan 0.000 0.426 356 N N -0.043 118.707 118.700 0.084 0.000 2.289 356 N HA -0.171 4.569 4.740 0.000 0.000 0.184 356 N C 1.515 177.074 175.510 0.083 0.000 1.016 356 N CA 1.006 54.102 53.050 0.077 0.000 0.872 356 N CB 0.071 38.592 38.487 0.057 0.000 0.973 356 N HN 0.195 nan 8.380 nan 0.000 0.433 357 K N 0.640 121.098 120.400 0.097 0.000 2.076 357 K HA 0.010 4.330 4.320 0.000 0.000 0.204 357 K C 1.646 178.310 176.600 0.105 0.000 1.051 357 K CA 0.432 56.773 56.287 0.090 0.000 0.949 357 K CB -0.408 32.150 32.500 0.096 0.000 0.726 357 K HN 0.026 nan 8.250 nan 0.000 0.443 358 F N 2.395 122.345 119.950 -0.001 0.000 2.095 358 F HA -0.269 4.258 4.527 0.000 0.000 0.298 358 F C 1.868 177.665 175.800 -0.005 0.000 1.104 358 F CA 2.057 60.052 58.000 -0.007 0.000 1.232 358 F CB -0.229 38.765 39.000 -0.011 0.000 0.987 358 F HN 0.002 nan 8.300 nan 0.000 0.475 359 K N 0.554 120.994 120.400 0.066 0.000 2.001 359 K HA -0.144 4.176 4.320 0.000 0.000 0.208 359 K C 2.197 178.749 176.600 -0.079 0.000 1.048 359 K CA 2.102 58.370 56.287 -0.032 0.000 0.932 359 K CB -1.504 31.038 32.500 0.070 0.000 0.715 359 K HN 0.312 nan 8.250 nan 0.000 0.437 360 L N 1.683 122.890 121.223 -0.027 0.000 2.187 360 L HA -0.188 4.152 4.340 0.000 0.000 0.213 360 L C 1.975 178.831 176.870 -0.023 0.000 1.100 360 L CA 2.525 57.355 54.840 -0.016 0.000 0.765 360 L CB -1.567 40.499 42.059 0.012 0.000 0.904 360 L HN 0.853 nan 8.230 nan 0.000 0.437 361 N N -3.867 114.799 118.700 -0.057 0.000 2.323 361 N HA -0.034 4.707 4.740 0.000 0.000 0.318 361 N C 1.206 176.646 175.510 -0.117 0.000 0.772 361 N CA 0.766 53.818 53.050 0.004 0.000 0.619 361 N CB -0.126 38.476 38.487 0.192 0.000 2.293 361 N HN 0.292 nan 8.380 nan 0.000 1.086 362 I N 2.822 123.245 120.570 -0.246 0.000 2.208 362 I HA -0.155 4.015 4.170 0.000 0.000 0.245 362 I C 2.693 178.546 176.117 -0.441 0.000 1.097 362 I CA 1.595 62.679 61.300 -0.360 0.000 1.363 362 I CB -0.451 37.412 38.000 -0.229 0.000 1.051 362 I HN 0.390 nan 8.210 nan 0.000 0.413 363 E N 1.172 120.860 120.200 -0.853 0.000 2.068 363 E HA -0.386 3.964 4.350 0.000 0.000 0.207 363 E C 2.440 178.802 176.600 -0.396 0.000 1.032 363 E CA 2.744 58.487 56.400 -1.094 0.000 0.839 363 E CB -0.129 28.873 29.700 -1.163 0.000 0.758 363 E HN 0.472 nan 8.360 nan 0.000 0.457 364 K N 0.926 121.168 120.400 -0.263 0.000 2.103 364 K HA -0.021 4.299 4.320 0.000 0.000 0.204 364 K C 2.100 178.660 176.600 -0.068 0.000 1.052 364 K CA 1.215 57.430 56.287 -0.121 0.000 0.945 364 K CB -0.982 31.465 32.500 -0.089 0.000 0.722 364 K HN 0.312 nan 8.250 nan 0.000 0.443 365 L N 0.043 121.218 121.223 -0.081 0.000 2.191 365 L HA -0.179 4.161 4.340 0.000 0.000 0.212 365 L C 2.266 179.110 176.870 -0.044 0.000 1.103 365 L CA 1.165 55.971 54.840 -0.058 0.000 0.769 365 L CB -0.230 41.678 42.059 -0.251 0.000 0.908 365 L HN 0.547 nan 8.230 nan 0.000 0.438 366 C N -0.225 119.051 119.300 -0.040 0.000 2.485 366 C HA -0.074 4.386 4.460 0.000 0.000 0.277 366 C C 2.582 177.608 174.990 0.060 0.000 1.376 366 C CA 0.726 59.772 59.018 0.046 0.000 1.759 366 C CB -0.541 27.268 27.740 0.114 0.000 1.970 366 C HN 0.576 nan 8.230 nan 0.000 0.509 367 K N 1.487 121.907 120.400 0.034 0.000 2.155 367 K HA -0.099 4.221 4.320 0.000 0.000 0.203 367 K C 1.540 178.161 176.600 0.034 0.000 1.052 367 K CA 2.117 58.430 56.287 0.043 0.000 0.948 367 K CB -0.734 31.783 32.500 0.029 0.000 0.728 367 K HN 0.532 nan 8.250 nan 0.000 0.448 368 T N -1.761 112.805 114.554 0.021 0.000 3.054 368 T HA 0.102 4.452 4.350 0.000 0.000 0.259 368 T C 1.710 176.420 174.700 0.017 0.000 1.092 368 T CA 0.250 62.359 62.100 0.016 0.000 1.121 368 T CB 0.062 68.932 68.868 0.004 0.000 0.912 368 T HN 0.240 nan 8.240 nan 0.000 0.489 369 E N 0.962 121.175 120.200 0.023 0.000 2.204 369 E HA -0.104 4.246 4.350 0.000 0.000 0.194 369 E C 2.797 179.392 176.600 -0.010 0.000 0.989 369 E CA 1.281 57.691 56.400 0.016 0.000 0.824 369 E CB -0.135 29.592 29.700 0.045 0.000 0.756 369 E HN 0.849 nan 8.360 nan 0.000 0.477 370 Q N 0.732 120.546 119.800 0.022 0.000 2.212 370 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 370 Q C 1.499 177.513 176.000 0.023 0.000 0.950 370 Q CA 1.487 57.309 55.803 0.032 0.000 0.863 370 Q CB -0.327 28.470 28.738 0.097 0.000 0.944 370 Q HN 0.159 nan 8.270 nan 0.000 0.465 371 D N 0.257 120.673 120.400 0.026 0.000 2.144 371 D HA -0.003 4.637 4.640 0.000 0.000 0.200 371 D C 1.978 178.283 176.300 0.009 0.000 0.978 371 D CA 1.833 55.849 54.000 0.027 0.000 0.833 371 D CB -0.040 40.778 40.800 0.029 0.000 0.961 371 D HN 0.518 nan 8.370 nan 0.000 0.470 372 L N 0.042 121.262 121.223 -0.005 0.000 2.418 372 L HA 0.522 4.862 4.340 0.000 0.000 0.218 372 L C 2.327 179.144 176.870 -0.088 0.000 1.125 372 L CA 1.423 56.253 54.840 -0.016 0.000 0.835 372 L CB -1.404 40.672 42.059 0.027 0.000 0.953 372 L HN 0.168 nan 8.230 nan 0.000 0.454 373 A N -0.748 121.984 122.820 -0.147 0.000 1.826 373 A HA 0.031 4.351 4.320 0.000 0.000 0.214 373 A C 2.357 179.761 177.584 -0.300 0.000 1.212 373 A CA 1.748 53.568 52.037 -0.363 0.000 0.605 373 A CB -0.441 18.245 19.000 -0.522 0.000 0.861 373 A HN 0.549 nan 8.150 nan 0.000 0.447 374 L N -2.579 118.613 121.223 -0.052 0.000 2.115 374 L HA 0.336 4.676 4.340 0.000 0.000 0.200 374 L C 1.608 178.527 176.870 0.082 0.000 1.094 374 L CA 1.365 56.304 54.840 0.165 0.000 0.769 374 L CB 0.333 42.578 42.059 0.308 0.000 0.931 374 L HN 0.605 nan 8.230 nan 0.000 0.455 375 G N -0.618 108.219 108.800 0.062 0.000 2.507 375 G HA2 -0.141 3.819 3.960 0.000 0.000 0.205 375 G HA3 -0.141 3.819 3.960 0.000 0.000 0.205 375 G C 0.151 175.078 174.900 0.045 0.000 0.996 375 G CA 0.102 45.226 45.100 0.040 0.000 0.776 375 G HN 0.426 nan 8.290 nan 0.000 0.532 376 T N -1.199 113.391 114.554 0.060 0.000 2.786 376 T HA 0.576 4.926 4.350 0.000 0.000 0.283 376 T C -0.480 174.252 174.700 0.053 0.000 0.992 376 T CA -0.415 61.718 62.100 0.054 0.000 0.954 376 T CB 2.583 71.488 68.868 0.062 0.000 0.934 376 T HN 0.088 nan 8.240 nan 0.000 0.440 377 D N 2.386 122.811 120.400 0.042 0.000 2.449 377 D HA 0.073 4.713 4.640 0.000 0.000 0.236 377 D C 1.469 177.797 176.300 0.047 0.000 1.149 377 D CA 0.148 54.172 54.000 0.041 0.000 0.878 377 D CB 1.215 42.034 40.800 0.032 0.000 1.198 377 D HN 0.794 nan 8.370 nan 0.000 0.446 378 A N 2.882 125.733 122.820 0.052 0.000 2.272 378 A HA -0.103 4.217 4.320 0.000 0.000 0.213 378 A C 1.766 179.379 177.584 0.048 0.000 1.183 378 A CA 2.100 54.173 52.037 0.059 0.000 0.719 378 A CB -0.550 18.491 19.000 0.068 0.000 0.771 378 A HN 0.740 nan 8.150 nan 0.000 0.484 379 E N -1.983 118.240 120.200 0.039 0.000 2.307 379 E HA 0.407 4.757 4.350 0.000 0.000 0.195 379 E C 1.435 178.050 176.600 0.026 0.000 0.975 379 E CA 1.443 57.862 56.400 0.032 0.000 0.878 379 E CB -0.347 29.370 29.700 0.028 0.000 0.845 379 E HN 1.348 nan 8.360 nan 0.000 0.488 380 G N -0.914 107.903 108.800 0.028 0.000 2.010 380 G HA2 0.043 4.003 3.960 0.000 0.000 0.088 380 G HA3 0.043 4.003 3.960 0.000 0.000 0.088 380 G C -0.067 174.848 174.900 0.027 0.000 1.216 380 G CA 0.024 45.139 45.100 0.024 0.000 1.074 380 G HN 0.413 nan 8.290 nan 0.000 0.300 381 Q N 0.705 120.519 119.800 0.023 0.000 2.272 381 Q HA 0.858 5.198 4.340 0.000 0.000 0.192 381 Q C 0.630 176.644 176.000 0.024 0.000 1.059 381 Q CA 0.931 56.747 55.803 0.022 0.000 1.084 381 Q CB 0.387 29.136 28.738 0.017 0.000 1.139 381 Q HN 1.500 nan 8.270 nan 0.000 0.593 382 R N -2.367 118.146 120.500 0.022 0.000 3.972 382 R HA 0.339 4.679 4.340 0.000 0.000 0.254 382 R C -0.738 175.573 176.300 0.019 0.000 0.868 382 R CA -0.342 55.771 56.100 0.021 0.000 0.723 382 R CB -0.830 29.485 30.300 0.025 0.000 1.809 382 R HN 0.889 nan 8.270 nan 0.000 0.425 383 V N 1.041 120.966 119.914 0.020 0.000 5.820 383 V HA -0.201 3.919 4.120 0.000 0.000 0.300 383 V C 0.263 176.365 176.094 0.014 0.000 0.585 383 V CA 2.011 64.321 62.300 0.017 0.000 0.629 383 V CB -2.094 29.736 31.823 0.013 0.000 0.291 383 V HN 1.278 nan 8.190 nan 0.000 0.887 384 K N 1.210 121.618 120.400 0.015 0.000 2.263 384 K HA 0.635 4.955 4.320 0.000 0.000 0.272 384 K C -0.232 176.379 176.600 0.018 0.000 1.033 384 K CA -0.694 55.601 56.287 0.013 0.000 0.884 384 K CB 1.332 33.838 32.500 0.010 0.000 1.107 384 K HN 0.266 nan 8.250 nan 0.000 0.460 385 D N 2.944 123.357 120.400 0.022 0.000 4.478 385 D HA -0.136 4.504 4.640 0.000 0.000 0.238 385 D C 0.395 176.725 176.300 0.050 0.000 1.056 385 D CA 1.172 55.193 54.000 0.034 0.000 1.245 385 D CB -0.460 40.353 40.800 0.023 0.000 0.794 385 D HN 0.842 nan 8.370 nan 0.000 0.394 386 S N 1.211 116.962 115.700 0.086 0.000 2.470 386 S HA -0.051 4.419 4.470 0.000 0.000 0.225 386 S C 1.752 176.446 174.600 0.158 0.000 1.006 386 S CA 0.032 58.307 58.200 0.125 0.000 0.934 386 S CB 0.237 63.517 63.200 0.134 0.000 0.778 386 S HN 0.560 nan 8.310 nan 0.000 0.517 387 M N 1.219 120.906 119.600 0.146 0.000 2.562 387 M HA 0.145 4.625 4.480 0.000 0.000 0.257 387 M C 2.337 178.590 176.300 -0.079 0.000 1.099 387 M CA 0.771 56.038 55.300 -0.055 0.000 1.099 387 M CB -0.376 32.163 32.600 -0.102 0.000 1.427 387 M HN 0.545 nan 8.290 nan 0.000 0.489 388 L N -1.158 120.051 121.223 -0.022 0.000 2.217 388 L HA -0.026 4.314 4.340 0.000 0.000 0.211 388 L C 2.090 178.943 176.870 -0.028 0.000 1.107 388 L CA 1.456 56.279 54.840 -0.028 0.000 0.783 388 L CB -1.780 40.273 42.059 -0.010 0.000 0.919 388 L HN 0.304 nan 8.230 nan 0.000 0.442 389 V N -1.101 118.804 119.914 -0.014 0.000 2.591 389 V HA -0.153 3.967 4.120 0.000 0.000 0.249 389 V C 2.434 178.510 176.094 -0.031 0.000 1.053 389 V CA 1.362 63.656 62.300 -0.009 0.000 1.068 389 V CB -0.164 31.669 31.823 0.015 0.000 0.689 389 V HN 0.669 nan 8.190 nan 0.000 0.462 390 L N 0.036 121.219 121.223 -0.067 0.000 2.095 390 L HA -0.098 4.242 4.340 0.000 0.000 0.204 390 L C 2.814 179.619 176.870 -0.109 0.000 1.080 390 L CA 1.516 56.290 54.840 -0.110 0.000 0.759 390 L CB -0.366 41.540 42.059 -0.256 0.000 0.914 390 L HN 0.381 nan 8.230 nan 0.000 0.439 391 L N 0.510 121.664 121.223 -0.114 0.000 2.010 391 L HA -0.208 4.132 4.340 0.000 0.000 0.219 391 L C 0.394 177.215 176.870 -0.082 0.000 1.077 391 L CA 2.891 57.671 54.840 -0.100 0.000 0.773 391 L CB -3.392 38.617 42.059 -0.084 0.000 0.892 391 L HN 0.289 nan 8.230 nan 0.000 0.436 392 P HA -0.163 nan 4.420 nan 0.000 0.216 392 P C 1.955 179.197 177.300 -0.097 0.000 1.153 392 P CA 2.033 65.088 63.100 -0.075 0.000 0.858 392 P CB -0.283 31.380 31.700 -0.062 0.000 0.789 393 V N -0.466 119.405 119.914 -0.072 0.000 2.515 393 V HA -0.165 3.955 4.120 0.000 0.000 0.250 393 V C 2.508 178.574 176.094 -0.047 0.000 1.058 393 V CA 1.130 63.399 62.300 -0.051 0.000 1.064 393 V CB -1.206 30.645 31.823 0.048 0.000 0.675 393 V HN 0.006 nan 8.190 nan 0.000 0.461 394 L N -0.699 120.488 121.223 -0.060 0.000 2.549 394 L HA 0.111 4.451 4.340 0.000 0.000 0.230 394 L C 0.419 177.256 176.870 -0.055 0.000 1.162 394 L CA 1.629 56.433 54.840 -0.060 0.000 0.834 394 L CB -0.307 41.694 42.059 -0.098 0.000 0.947 394 L HN 0.251 nan 8.230 nan 0.000 0.452 395 L N -0.415 120.765 121.223 -0.072 0.000 2.680 395 L HA 0.436 4.776 4.340 0.000 0.000 0.260 395 L C -0.542 176.261 176.870 -0.111 0.000 0.975 395 L CA 0.091 54.889 54.840 -0.071 0.000 0.920 395 L CB 1.162 43.188 42.059 -0.056 0.000 1.234 395 L HN -0.037 nan 8.230 nan 0.000 0.429 396 N N 0.681 119.297 118.700 -0.142 0.000 2.425 396 N HA 0.571 5.311 4.740 0.000 0.000 0.289 396 N C 0.369 175.791 175.510 -0.148 0.000 1.074 396 N CA -0.030 52.892 53.050 -0.214 0.000 0.905 396 N CB 1.799 40.008 38.487 -0.464 0.000 1.586 396 N HN 0.422 nan 8.380 nan 0.000 0.490 397 K N 0.051 120.389 120.400 -0.103 0.000 2.280 397 K HA -0.146 4.175 4.320 0.000 0.000 0.202 397 K C 1.257 177.841 176.600 -0.026 0.000 1.047 397 K CA 2.115 58.371 56.287 -0.051 0.000 0.942 397 K CB -0.677 31.798 32.500 -0.042 0.000 0.739 397 K HN 0.854 nan 8.250 nan 0.000 0.457 398 N N -0.266 118.407 118.700 -0.045 0.000 2.336 398 N HA 0.028 4.768 4.740 0.000 0.000 0.189 398 N C -0.144 175.473 175.510 0.179 0.000 1.113 398 N CA -0.100 52.970 53.050 0.034 0.000 0.858 398 N CB -0.102 38.394 38.487 0.016 0.000 0.970 398 N HN 0.528 nan 8.380 nan 0.000 0.471 399 H N 0.364 119.420 119.070 -0.024 0.000 2.496 399 H HA 0.419 4.975 4.556 0.000 0.000 0.342 399 H C -0.395 174.933 175.328 0.000 0.000 1.170 399 H CA -0.932 55.105 56.048 -0.018 0.000 1.274 399 H CB 0.734 30.481 29.762 -0.025 0.000 1.538 399 H HN 0.029 nan 8.280 nan 0.000 0.542 400 D N -0.584 119.872 120.400 0.094 0.000 2.312 400 D HA 0.101 4.741 4.640 0.000 0.000 0.248 400 D C 1.381 177.721 176.300 0.067 0.000 1.086 400 D CA -0.057 53.980 54.000 0.062 0.000 0.948 400 D CB 0.397 41.221 40.800 0.039 0.000 1.162 400 D HN 0.771 nan 8.370 nan 0.000 0.446 401 N N -0.007 118.725 118.700 0.054 0.000 2.459 401 N HA -0.126 4.614 4.740 0.000 0.000 0.181 401 N C 1.796 177.333 175.510 0.045 0.000 1.046 401 N CA 0.959 54.038 53.050 0.048 0.000 0.904 401 N CB -0.496 38.013 38.487 0.037 0.000 0.964 401 N HN 0.499 nan 8.380 nan 0.000 0.444 402 C N 0.555 119.882 119.300 0.045 0.000 2.453 402 C HA -0.069 4.391 4.460 0.000 0.000 0.277 402 C C 1.876 176.901 174.990 0.058 0.000 1.262 402 C CA 1.355 60.403 59.018 0.050 0.000 1.718 402 C CB -0.809 26.959 27.740 0.047 0.000 2.031 402 C HN 0.632 nan 8.230 nan 0.000 0.480 403 D N 0.541 120.968 120.400 0.046 0.000 2.133 403 D HA -0.172 4.468 4.640 0.000 0.000 0.195 403 D C 2.092 178.413 176.300 0.035 0.000 0.997 403 D CA 1.429 55.443 54.000 0.025 0.000 0.840 403 D CB -0.427 40.267 40.800 -0.177 0.000 0.947 403 D HN 0.470 nan 8.370 nan 0.000 0.452 404 K N 0.526 120.958 120.400 0.053 0.000 2.026 404 K HA -0.014 4.306 4.320 0.000 0.000 0.208 404 K C 2.203 178.821 176.600 0.030 0.000 1.048 404 K CA 0.508 56.830 56.287 0.058 0.000 0.929 404 K CB -0.279 32.254 32.500 0.055 0.000 0.713 404 K HN 0.116 nan 8.250 nan 0.000 0.439 405 I N 0.171 120.762 120.570 0.035 0.000 2.226 405 I HA -0.300 3.870 4.170 0.000 0.000 0.245 405 I C 2.206 178.336 176.117 0.022 0.000 1.100 405 I CA 1.174 62.491 61.300 0.028 0.000 1.374 405 I CB -0.185 37.848 38.000 0.056 0.000 1.057 405 I HN 0.148 nan 8.210 nan 0.000 0.413 406 R N 0.678 121.211 120.500 0.055 0.000 2.103 406 R HA -0.213 4.127 4.340 0.000 0.000 0.242 406 R C 2.433 178.740 176.300 0.011 0.000 1.142 406 R CA 1.751 57.888 56.100 0.060 0.000 0.960 406 R CB -0.532 29.827 30.300 0.098 0.000 0.858 406 R HN 0.405 nan 8.270 nan 0.000 0.439 407 A N 0.422 123.252 122.820 0.016 0.000 1.873 407 A HA -0.109 4.211 4.320 0.000 0.000 0.215 407 A C 2.349 179.915 177.584 -0.029 0.000 1.186 407 A CA 1.433 53.470 52.037 0.001 0.000 0.616 407 A CB -0.561 18.447 19.000 0.013 0.000 0.823 407 A HN 0.132 nan 8.150 nan 0.000 0.442 408 V N 0.122 120.007 119.914 -0.049 0.000 2.392 408 V HA -0.269 3.851 4.120 0.000 0.000 0.249 408 V C 2.550 178.571 176.094 -0.123 0.000 1.059 408 V CA 1.917 64.184 62.300 -0.054 0.000 1.051 408 V CB -0.818 30.967 31.823 -0.062 0.000 0.658 408 V HN 0.540 nan 8.190 nan 0.000 0.455 409 L N -0.980 120.083 121.223 -0.266 0.000 1.976 409 L HA -0.190 4.150 4.340 0.000 0.000 0.209 409 L C 2.448 178.777 176.870 -0.902 0.000 1.071 409 L CA 1.648 56.060 54.840 -0.713 0.000 0.746 409 L CB -0.555 41.127 42.059 -0.628 0.000 0.890 409 L HN 0.246 nan 8.230 nan 0.000 0.432 410 L N -1.286 119.742 121.223 -0.325 0.000 2.021 410 L HA -0.333 4.007 4.340 0.000 0.000 0.215 410 L C 2.617 179.417 176.870 -0.116 0.000 1.074 410 L CA 1.752 56.547 54.840 -0.075 0.000 0.760 410 L CB -0.745 41.291 42.059 -0.038 0.000 0.889 410 L HN 0.268 nan 8.230 nan 0.000 0.433 411 Y N 0.688 120.859 120.300 -0.216 0.000 2.081 411 Y HA -0.307 4.243 4.550 0.000 0.000 0.280 411 Y C 2.315 178.094 175.900 -0.202 0.000 1.163 411 Y CA 1.952 59.948 58.100 -0.174 0.000 1.135 411 Y CB -0.336 38.035 38.460 -0.148 0.000 0.970 411 Y HN 0.068 nan 8.280 nan 0.000 0.498 412 I N -0.714 119.568 120.570 -0.480 0.000 2.226 412 I HA -0.301 3.869 4.170 0.000 0.000 0.245 412 I C 2.180 178.052 176.117 -0.409 0.000 1.100 412 I CA 1.505 62.474 61.300 -0.551 0.000 1.374 412 I CB -0.727 36.991 38.000 -0.470 0.000 1.057 412 I HN 0.163 nan 8.210 nan 0.000 0.413 413 F N 1.074 120.838 119.950 -0.309 0.000 2.202 413 F HA -0.151 4.376 4.527 0.000 0.000 0.301 413 F C 2.560 178.198 175.800 -0.269 0.000 1.082 413 F CA 0.726 58.543 58.000 -0.304 0.000 1.313 413 F CB -0.667 38.124 39.000 -0.349 0.000 1.024 413 F HN 0.110 nan 8.300 nan 0.000 0.495 414 G N 0.701 109.426 108.800 -0.124 0.000 2.448 414 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 414 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 414 G C 1.367 176.162 174.900 -0.175 0.000 1.135 414 G CA 0.882 45.896 45.100 -0.144 0.000 0.784 414 G HN 0.568 nan 8.290 nan 0.000 0.543 415 I N -3.765 116.644 120.570 -0.268 0.000 4.082 415 I HA 0.287 4.457 4.170 0.000 0.000 0.337 415 I C 0.115 176.127 176.117 -0.174 0.000 1.352 415 I CA -0.446 60.711 61.300 -0.239 0.000 1.097 415 I CB -0.106 37.685 38.000 -0.349 0.000 1.048 415 I HN -0.069 nan 8.210 nan 0.000 0.393 416 N N 2.475 121.087 118.700 -0.148 0.000 2.725 416 N HA -0.154 4.586 4.740 0.000 0.000 0.251 416 N C 0.438 175.888 175.510 -0.100 0.000 1.031 416 N CA 0.975 53.969 53.050 -0.094 0.000 0.720 416 N CB -1.581 36.866 38.487 -0.066 0.000 0.930 416 N HN 0.926 nan 8.380 nan 0.000 0.543 417 G N -1.763 106.950 108.800 -0.144 0.000 3.226 417 G HA2 0.374 4.334 3.960 0.000 0.000 0.685 417 G HA3 0.374 4.334 3.960 0.000 0.000 0.685 417 G C -0.239 174.587 174.900 -0.123 0.000 1.207 417 G CA -0.115 44.914 45.100 -0.119 0.000 0.877 417 G HN 0.634 nan 8.290 nan 0.000 0.585 418 T N -0.171 114.320 114.554 -0.104 0.000 2.950 418 T HA 1.094 5.444 4.350 0.000 0.000 0.288 418 T C 1.006 175.686 174.700 -0.034 0.000 1.035 418 T CA 0.816 62.878 62.100 -0.063 0.000 1.028 418 T CB 0.867 69.719 68.868 -0.025 0.000 1.109 418 T HN 2.251 nan 8.240 nan 0.000 0.514 419 T N 0.976 115.521 114.554 -0.015 0.000 2.903 419 T HA 0.309 4.659 4.350 0.000 0.000 0.314 419 T C 1.220 175.916 174.700 -0.005 0.000 1.078 419 T CA -0.134 61.961 62.100 -0.008 0.000 1.114 419 T CB 0.078 68.945 68.868 -0.001 0.000 0.987 419 T HN 0.614 nan 8.240 nan 0.000 0.548 420 E N 0.731 120.928 120.200 -0.005 0.000 2.130 420 E HA -0.171 4.179 4.350 0.000 0.000 0.196 420 E C 1.874 178.477 176.600 0.004 0.000 0.998 420 E CA 1.446 57.844 56.400 -0.003 0.000 0.806 420 E CB 0.093 29.794 29.700 0.001 0.000 0.738 420 E HN 0.913 nan 8.360 nan 0.000 0.459 421 E N 0.696 120.902 120.200 0.010 0.000 2.028 421 E HA -0.178 4.172 4.350 0.000 0.000 0.190 421 E C 1.962 178.575 176.600 0.021 0.000 0.984 421 E CA 1.037 57.449 56.400 0.020 0.000 0.800 421 E CB -0.082 29.629 29.700 0.018 0.000 0.758 421 E HN 0.056 nan 8.360 nan 0.000 0.448 422 N N 0.600 119.311 118.700 0.018 0.000 2.223 422 N HA -0.153 4.587 4.740 0.000 0.000 0.185 422 N C 2.043 177.566 175.510 0.021 0.000 1.016 422 N CA 0.779 53.843 53.050 0.025 0.000 0.863 422 N CB -0.202 38.306 38.487 0.035 0.000 0.983 422 N HN 0.201 nan 8.380 nan 0.000 0.429 423 L N 0.446 121.674 121.223 0.010 0.000 1.976 423 L HA -0.172 4.168 4.340 0.000 0.000 0.209 423 L C 2.289 179.141 176.870 -0.031 0.000 1.071 423 L CA 2.411 57.246 54.840 -0.008 0.000 0.746 423 L CB -1.119 40.928 42.059 -0.021 0.000 0.890 423 L HN 0.447 nan 8.230 nan 0.000 0.432 424 D N -0.825 119.558 120.400 -0.028 0.000 2.149 424 D HA -0.260 4.380 4.640 0.000 0.000 0.198 424 D C 2.273 178.570 176.300 -0.005 0.000 0.990 424 D CA 2.166 56.134 54.000 -0.053 0.000 0.839 424 D CB -0.704 40.103 40.800 0.012 0.000 0.948 424 D HN 0.516 nan 8.370 nan 0.000 0.460 425 R N -0.045 120.481 120.500 0.042 0.000 2.070 425 R HA 0.161 4.501 4.340 0.000 0.000 0.233 425 R C 2.622 178.942 176.300 0.032 0.000 1.137 425 R CA 1.441 57.581 56.100 0.066 0.000 0.945 425 R CB -1.413 28.910 30.300 0.039 0.000 0.845 425 R HN 0.562 nan 8.270 nan 0.000 0.430 426 L N 0.099 121.317 121.223 -0.008 0.000 1.989 426 L HA -0.152 4.188 4.340 0.000 0.000 0.211 426 L C 2.758 179.603 176.870 -0.041 0.000 1.071 426 L CA 1.492 56.312 54.840 -0.033 0.000 0.749 426 L CB -0.364 41.669 42.059 -0.043 0.000 0.890 426 L HN 0.340 nan 8.230 nan 0.000 0.431 427 I N -0.771 119.748 120.570 -0.085 0.000 2.423 427 I HA -0.336 3.834 4.170 0.000 0.000 0.254 427 I C 2.221 178.252 176.117 -0.142 0.000 1.151 427 I CA 1.817 63.032 61.300 -0.142 0.000 1.421 427 I CB -0.356 37.510 38.000 -0.225 0.000 1.079 427 I HN 0.419 nan 8.210 nan 0.000 0.431 428 H N 0.320 119.387 119.070 -0.005 0.000 2.300 428 H HA -0.056 4.500 4.556 0.000 0.000 0.312 428 H C 1.726 177.049 175.328 -0.010 0.000 1.057 428 H CA 1.429 57.474 56.048 -0.005 0.000 1.380 428 H CB -0.025 29.734 29.762 -0.005 0.000 1.424 428 H HN 0.382 nan 8.280 nan 0.000 0.534 429 N N 0.695 119.468 118.700 0.122 0.000 2.494 429 N HA -0.071 4.669 4.740 0.000 0.000 0.182 429 N C 0.713 176.234 175.510 0.019 0.000 1.076 429 N CA 0.562 53.642 53.050 0.052 0.000 0.908 429 N CB -0.098 38.406 38.487 0.028 0.000 0.967 429 N HN 0.106 nan 8.380 nan 0.000 0.449 430 V N -0.624 119.296 119.914 0.010 0.000 3.499 430 V HA 0.175 4.295 4.120 0.000 0.000 0.308 430 V C 0.633 176.732 176.094 0.007 0.000 1.319 430 V CA -0.098 62.198 62.300 -0.006 0.000 1.194 430 V CB -1.337 30.470 31.823 -0.027 0.000 1.072 430 V HN 0.163 nan 8.190 nan 0.000 0.426 431 K N -0.451 119.963 120.400 0.023 0.000 3.589 431 K HA -0.285 4.035 4.320 0.000 0.000 0.169 431 K C 0.792 177.407 176.600 0.024 0.000 1.280 431 K CA 1.531 57.837 56.287 0.030 0.000 0.471 431 K CB -1.356 31.157 32.500 0.022 0.000 0.686 431 K HN 0.322 nan 8.250 nan 0.000 0.691 432 I N 1.019 121.599 120.570 0.017 0.000 6.833 432 I HA -0.256 3.914 4.170 0.000 0.000 0.126 432 I C 0.466 176.587 176.117 0.006 0.000 1.810 432 I CA 0.830 62.136 61.300 0.009 0.000 2.119 432 I CB -1.137 36.860 38.000 -0.005 0.000 3.512 432 I HN 0.457 nan 8.210 nan 0.000 0.194 433 E N 2.341 122.555 120.200 0.022 0.000 2.459 433 E HA -0.109 4.241 4.350 0.000 0.000 0.264 433 E C 1.256 177.867 176.600 0.017 0.000 1.055 433 E CA 0.652 57.071 56.400 0.032 0.000 0.957 433 E CB 0.475 30.199 29.700 0.040 0.000 0.952 433 E HN 0.326 nan 8.360 nan 0.000 0.448 434 D N 2.819 123.232 120.400 0.021 0.000 2.569 434 D HA -0.342 4.298 4.640 0.000 0.000 0.191 434 D C 0.924 177.233 176.300 0.014 0.000 1.042 434 D CA 2.220 56.227 54.000 0.012 0.000 0.873 434 D CB -0.259 40.561 40.800 0.033 0.000 0.946 434 D HN 0.750 nan 8.370 nan 0.000 0.467 435 D N -0.003 120.410 120.400 0.021 0.000 2.412 435 D HA -0.213 4.427 4.640 0.000 0.000 0.191 435 D C 0.674 176.987 176.300 0.021 0.000 1.019 435 D CA 1.124 55.137 54.000 0.021 0.000 0.866 435 D CB -0.978 39.834 40.800 0.020 0.000 0.966 435 D HN 0.121 nan 8.370 nan 0.000 0.459 436 S N 1.375 117.087 115.700 0.020 0.000 2.560 436 S HA 0.029 4.499 4.470 0.000 0.000 0.323 436 S C 0.099 174.716 174.600 0.028 0.000 1.191 436 S CA -0.002 58.212 58.200 0.025 0.000 1.231 436 S CB 0.486 63.701 63.200 0.025 0.000 1.224 436 S HN 0.180 nan 8.310 nan 0.000 0.545 437 D N 2.848 123.272 120.400 0.040 0.000 2.463 437 D HA 0.216 4.856 4.640 0.000 0.000 0.224 437 D C 1.273 177.622 176.300 0.080 0.000 1.174 437 D CA 0.031 54.062 54.000 0.052 0.000 0.829 437 D CB 0.156 40.990 40.800 0.056 0.000 0.993 437 D HN 0.512 nan 8.370 nan 0.000 0.497 438 M N -0.308 119.343 119.600 0.084 0.000 2.446 438 M HA -0.103 4.377 4.480 0.000 0.000 0.263 438 M C 1.344 177.791 176.300 0.245 0.000 1.066 438 M CA 0.829 56.207 55.300 0.130 0.000 1.087 438 M CB 0.133 32.805 32.600 0.120 0.000 1.406 438 M HN 0.103 nan 8.290 nan 0.000 0.459 439 I N 0.107 120.774 120.570 0.161 0.000 2.235 439 I HA -0.153 4.017 4.170 0.000 0.000 0.241 439 I C 2.591 178.797 176.117 0.147 0.000 1.085 439 I CA 1.274 62.654 61.300 0.133 0.000 1.378 439 I CB -1.191 36.828 38.000 0.031 0.000 1.076 439 I HN 0.284 nan 8.210 nan 0.000 0.415 440 R N 2.371 122.931 120.500 0.100 0.000 2.070 440 R HA -0.131 4.209 4.340 0.000 0.000 0.232 440 R C 1.798 178.148 176.300 0.083 0.000 1.138 440 R CA 2.002 58.144 56.100 0.069 0.000 0.936 440 R CB -0.725 29.603 30.300 0.048 0.000 0.839 440 R HN 0.256 nan 8.270 nan 0.000 0.429 441 N N 0.052 118.831 118.700 0.132 0.000 2.443 441 N HA -0.164 4.576 4.740 0.000 0.000 0.184 441 N C 0.976 176.579 175.510 0.155 0.000 1.037 441 N CA 0.779 53.935 53.050 0.177 0.000 0.896 441 N CB -0.440 38.215 38.487 0.281 0.000 0.959 441 N HN 0.370 nan 8.380 nan 0.000 0.442 442 W N 2.273 123.607 121.300 0.056 0.000 2.436 442 W HA -0.114 4.546 4.660 0.000 0.000 0.261 442 W C 1.787 178.300 176.519 -0.010 0.000 1.222 442 W CA 1.274 58.656 57.345 0.061 0.000 1.191 442 W CB -0.374 29.169 29.460 0.138 0.000 1.132 442 W HN 0.150 nan 8.180 nan 0.000 0.596 443 S N -1.625 114.143 115.700 0.113 0.000 2.406 443 S HA -0.199 4.271 4.470 0.000 0.000 0.228 443 S C 1.325 175.882 174.600 -0.073 0.000 1.020 443 S CA 1.353 59.537 58.200 -0.026 0.000 0.965 443 S CB -0.886 62.221 63.200 -0.154 0.000 0.798 443 S HN 0.422 nan 8.310 nan 0.000 0.488 444 H N 0.782 119.884 119.070 0.053 0.000 2.491 444 H HA 0.195 4.751 4.556 0.000 0.000 0.290 444 H C 1.291 176.604 175.328 -0.024 0.000 1.050 444 H CA 0.957 57.019 56.048 0.024 0.000 1.309 444 H CB -0.185 29.591 29.762 0.023 0.000 1.392 444 H HN 0.263 nan 8.280 nan 0.000 0.554 445 L N -0.675 120.519 121.223 -0.048 0.000 2.552 445 L HA 0.110 4.450 4.340 0.000 0.000 0.227 445 L C 1.776 178.633 176.870 -0.023 0.000 1.146 445 L CA 1.161 55.840 54.840 -0.269 0.000 0.858 445 L CB -0.093 41.773 42.059 -0.322 0.000 0.969 445 L HN 0.529 nan 8.230 nan 0.000 0.451 446 G N -1.199 107.631 108.800 0.050 0.000 2.141 446 G HA2 -0.223 3.737 3.960 0.000 0.000 0.231 446 G HA3 -0.223 3.737 3.960 0.000 0.000 0.231 446 G C 0.173 175.108 174.900 0.059 0.000 0.984 446 G CA 0.016 45.151 45.100 0.058 0.000 0.660 446 G HN 0.089 nan 8.290 nan 0.000 0.525 447 V N 1.819 121.791 119.914 0.096 0.000 2.406 447 V HA 0.448 4.568 4.120 0.000 0.000 0.272 447 V C -1.585 174.554 176.094 0.076 0.000 1.043 447 V CA -1.593 60.761 62.300 0.090 0.000 0.915 447 V CB 1.352 33.262 31.823 0.145 0.000 0.988 447 V HN 0.141 nan 8.190 nan 0.000 0.466 448 P HA 0.285 nan 4.420 nan 0.000 0.271 448 P C 0.453 177.758 177.300 0.009 0.000 1.220 448 P CA -0.012 63.096 63.100 0.014 0.000 0.768 448 P CB 0.605 32.303 31.700 -0.003 0.000 0.848 449 I N 0.681 121.246 120.570 -0.008 0.000 4.624 449 I HA 0.063 4.233 4.170 0.000 0.000 0.327 449 I C 0.952 177.040 176.117 -0.048 0.000 1.295 449 I CA -0.126 61.150 61.300 -0.040 0.000 1.267 449 I CB -0.065 37.916 38.000 -0.031 0.000 1.249 449 I HN 0.006 nan 8.210 nan 0.000 0.440 450 V N -0.187 119.707 119.914 -0.033 0.000 2.503 450 V HA 0.347 4.467 4.120 0.000 0.000 0.163 450 V C -1.810 174.266 176.094 -0.030 0.000 1.062 450 V CA -0.410 61.873 62.300 -0.030 0.000 1.362 450 V CB -2.376 29.434 31.823 -0.023 0.000 0.864 450 V HN 0.113 nan 8.190 nan 0.000 0.451 451 P HA 0.323 nan 4.420 nan 0.000 0.281 451 P C -2.187 175.097 177.300 -0.027 0.000 1.252 451 P CA -1.161 61.925 63.100 -0.022 0.000 0.778 451 P CB 0.004 31.695 31.700 -0.015 0.000 0.895 452 P HA -0.248 nan 4.420 nan 0.000 0.236 452 P C 0.401 177.680 177.300 -0.035 0.000 0.954 452 P CA 0.848 63.923 63.100 -0.042 0.000 1.063 452 P CB -0.621 31.057 31.700 -0.037 0.000 0.680 453 S N -0.970 114.712 115.700 -0.031 0.000 2.568 453 S HA 0.040 4.510 4.470 0.000 0.000 0.282 453 S C 0.754 175.343 174.600 -0.018 0.000 1.338 453 S CA 0.396 58.581 58.200 -0.026 0.000 1.045 453 S CB -0.059 63.128 63.200 -0.022 0.000 0.873 453 S HN 0.443 nan 8.310 nan 0.000 0.516 454 Q N 1.986 121.776 119.800 -0.016 0.000 2.093 454 Q HA 0.343 4.683 4.340 0.000 0.000 0.217 454 Q C 0.258 176.253 176.000 -0.007 0.000 0.785 454 Q CA 0.224 56.021 55.803 -0.009 0.000 1.038 454 Q CB 0.105 28.839 28.738 -0.007 0.000 1.190 454 Q HN 0.808 nan 8.270 nan 0.000 0.468 455 Q N -1.578 118.216 119.800 -0.010 0.000 2.340 455 Q HA -0.169 4.171 4.340 0.000 0.000 0.174 455 Q C -0.355 175.640 176.000 -0.010 0.000 0.585 455 Q CA 1.103 56.901 55.803 -0.007 0.000 1.358 455 Q CB -1.971 26.767 28.738 -0.000 0.000 1.286 455 Q HN 0.570 nan 8.270 nan 0.000 0.940 456 A N 1.409 124.219 122.820 -0.016 0.000 2.544 456 A HA 0.475 4.796 4.320 0.000 0.000 0.301 456 A C 0.213 177.771 177.584 -0.043 0.000 1.368 456 A CA 0.692 52.714 52.037 -0.024 0.000 1.045 456 A CB 0.094 19.080 19.000 -0.024 0.000 1.129 456 A HN 0.177 nan 8.150 nan 0.000 0.540 457 K N 3.525 123.900 120.400 -0.042 0.000 3.204 457 K HA 0.256 4.576 4.320 0.000 0.000 0.196 457 K C -2.772 173.800 176.600 -0.048 0.000 1.229 457 K CA -0.773 55.480 56.287 -0.056 0.000 0.820 457 K CB 0.509 32.987 32.500 -0.037 0.000 1.130 457 K HN 0.559 nan 8.250 nan 0.000 0.569 458 P HA 0.040 nan 4.420 nan 0.000 0.271 458 P C -0.454 176.850 177.300 0.007 0.000 1.244 458 P CA -0.748 62.344 63.100 -0.013 0.000 0.793 458 P CB 0.359 32.050 31.700 -0.013 0.000 0.984 459 L N -0.430 120.849 121.223 0.093 0.000 2.584 459 L HA 0.190 4.530 4.340 0.000 0.000 0.272 459 L C -0.137 176.819 176.870 0.143 0.000 1.195 459 L CA 0.928 55.833 54.840 0.109 0.000 0.920 459 L CB -0.958 41.181 42.059 0.133 0.000 1.173 459 L HN 0.373 nan 8.230 nan 0.000 0.489 460 R N 3.160 123.708 120.500 0.080 0.000 2.473 460 R HA 0.317 4.657 4.340 0.000 0.000 0.303 460 R C -0.677 175.659 176.300 0.060 0.000 1.002 460 R CA -0.988 55.167 56.100 0.091 0.000 0.884 460 R CB 1.873 32.177 30.300 0.007 0.000 1.173 460 R HN 0.570 nan 8.270 nan 0.000 0.464 461 K N 1.767 122.205 120.400 0.064 0.000 2.339 461 K HA 0.099 4.420 4.320 0.000 0.000 0.286 461 K C -0.235 176.374 176.600 0.014 0.000 1.050 461 K CA 0.320 56.627 56.287 0.034 0.000 0.956 461 K CB 0.553 33.069 32.500 0.027 0.000 0.990 461 K HN 0.696 nan 8.250 nan 0.000 0.475 462 D N 2.854 123.261 120.400 0.012 0.000 2.533 462 D HA -0.028 4.612 4.640 0.000 0.000 0.236 462 D C 0.492 176.789 176.300 -0.005 0.000 1.137 462 D CA -0.018 53.986 54.000 0.006 0.000 0.867 462 D CB 0.209 41.015 40.800 0.010 0.000 1.170 462 D HN 0.660 nan 8.370 nan 0.000 0.474 463 R N 1.769 122.262 120.500 -0.012 0.000 2.391 463 R HA 0.254 4.594 4.340 0.000 0.000 0.225 463 R C 1.580 177.868 176.300 -0.019 0.000 1.079 463 R CA 0.724 56.811 56.100 -0.021 0.000 1.147 463 R CB -0.752 29.531 30.300 -0.030 0.000 1.103 463 R HN 0.680 nan 8.270 nan 0.000 0.499 464 S N -0.764 114.929 115.700 -0.012 0.000 4.046 464 S HA -0.355 4.115 4.470 0.000 0.000 0.572 464 S C -0.003 174.587 174.600 -0.018 0.000 2.022 464 S CA 1.445 59.637 58.200 -0.012 0.000 4.201 464 S CB -0.973 62.217 63.200 -0.017 0.000 0.438 464 S HN 0.609 nan 8.310 nan 0.000 0.618 465 A N 0.687 123.489 122.820 -0.030 0.000 3.422 465 A HA 0.576 4.896 4.320 0.000 0.000 0.271 465 A C -0.609 176.931 177.584 -0.073 0.000 1.104 465 A CA -0.157 51.853 52.037 -0.045 0.000 0.899 465 A CB 0.688 19.667 19.000 -0.035 0.000 1.309 465 A HN 0.421 nan 8.150 nan 0.000 0.580 466 E N 0.575 120.726 120.200 -0.083 0.000 2.191 466 E HA 0.363 4.713 4.350 0.000 0.000 0.274 466 E C 0.789 177.287 176.600 -0.170 0.000 0.948 466 E CA -0.300 56.035 56.400 -0.108 0.000 0.802 466 E CB 1.543 31.199 29.700 -0.073 0.000 1.137 466 E HN 0.511 nan 8.360 nan 0.000 0.397 467 E N 1.479 121.531 120.200 -0.246 0.000 3.019 467 E HA -0.397 3.953 4.350 0.000 0.000 0.199 467 E C 0.569 176.825 176.600 -0.574 0.000 0.940 467 E CA 2.863 58.985 56.400 -0.463 0.000 1.749 467 E CB -0.833 28.698 29.700 -0.282 0.000 1.685 467 E HN 0.937 nan 8.360 nan 0.000 0.404 468 T N -1.982 112.417 114.554 -0.259 0.000 14.016 468 T HA -0.327 4.024 4.350 0.000 0.000 0.419 468 T C 0.466 175.083 174.700 -0.138 0.000 1.441 468 T CA 1.882 63.913 62.100 -0.114 0.000 2.336 468 T CB -1.140 67.678 68.868 -0.083 0.000 2.765 468 T HN 0.724 nan 8.240 nan 0.000 0.338 469 F N 0.570 120.511 119.950 -0.015 0.000 2.184 469 F HA 0.063 4.590 4.527 0.000 0.000 0.328 469 F C 0.540 176.321 175.800 -0.031 0.000 1.298 469 F CA 0.107 58.084 58.000 -0.037 0.000 0.948 469 F CB -0.504 38.447 39.000 -0.083 0.000 4.085 469 F HN 0.901 nan 8.300 nan 0.000 0.194 470 Q N 0.671 120.612 119.800 0.234 0.000 1.254 470 Q HA -0.241 4.099 4.340 0.000 0.000 0.302 470 Q C 0.443 176.540 176.000 0.162 0.000 0.983 470 Q CA 2.150 58.047 55.803 0.156 0.000 0.783 470 Q CB -1.115 27.683 28.738 0.100 0.000 3.906 470 Q HN 0.629 nan 8.270 nan 0.000 0.494 471 L N -0.861 120.481 121.223 0.198 0.000 2.556 471 L HA 0.329 4.669 4.340 0.000 0.000 0.226 471 L C 0.437 177.444 176.870 0.228 0.000 1.089 471 L CA 0.541 55.504 54.840 0.205 0.000 0.864 471 L CB 0.290 42.484 42.059 0.225 0.000 1.067 471 L HN 0.172 nan 8.230 nan 0.000 0.477 472 S N 0.946 116.804 115.700 0.263 0.000 3.729 472 S HA 0.196 4.666 4.470 0.000 0.000 0.235 472 S C 1.254 175.983 174.600 0.215 0.000 1.367 472 S CA -0.234 58.126 58.200 0.267 0.000 0.907 472 S CB -0.055 63.339 63.200 0.324 0.000 1.471 472 S HN 0.285 nan 8.310 nan 0.000 0.476 473 R N 1.528 122.160 120.500 0.219 0.000 2.307 473 R HA 0.142 4.482 4.340 0.000 0.000 0.200 473 R C 0.395 176.827 176.300 0.220 0.000 0.893 473 R CA -0.325 55.882 56.100 0.177 0.000 1.042 473 R CB 0.253 30.646 30.300 0.155 0.000 1.059 473 R HN 0.649 nan 8.270 nan 0.000 0.530 474 W N 2.271 123.618 121.300 0.078 0.000 2.218 474 W HA 0.261 4.921 4.660 0.000 0.000 0.326 474 W C -1.407 175.160 176.519 0.080 0.000 1.276 474 W CA 0.394 57.781 57.345 0.070 0.000 1.210 474 W CB 1.280 30.781 29.460 0.068 0.000 1.143 474 W HN -0.110 nan 8.180 nan 0.000 0.563 475 T N 7.444 121.536 114.554 -0.769 0.000 2.949 475 T HA 0.207 4.557 4.350 0.000 0.000 0.300 475 T C -2.444 171.728 174.700 -0.879 0.000 0.988 475 T CA -1.021 60.740 62.100 -0.565 0.000 0.993 475 T CB 1.696 70.393 68.868 -0.284 0.000 0.984 475 T HN 0.203 nan 8.240 nan 0.000 0.442 476 P HA -0.012 nan 4.420 nan 0.000 0.264 476 P C 0.650 177.933 177.300 -0.027 0.000 1.179 476 P CA -0.300 62.731 63.100 -0.115 0.000 0.763 476 P CB 0.485 32.245 31.700 0.101 0.000 0.806 477 F N 4.086 123.984 119.950 -0.087 0.000 2.236 477 F HA -0.191 4.336 4.527 0.000 0.000 0.302 477 F C 1.872 177.787 175.800 0.192 0.000 1.073 477 F CA 1.199 59.212 58.000 0.021 0.000 1.336 477 F CB -0.888 38.138 39.000 0.044 0.000 1.040 477 F HN 0.218 nan 8.300 nan 0.000 0.507 478 I N -1.266 119.431 120.570 0.210 0.000 2.394 478 I HA -0.208 3.962 4.170 0.000 0.000 0.251 478 I C 2.364 178.443 176.117 -0.063 0.000 1.136 478 I CA 1.450 62.767 61.300 0.029 0.000 1.425 478 I CB -1.023 37.027 38.000 0.084 0.000 1.079 478 I HN -0.018 nan 8.210 nan 0.000 0.425 479 K N 1.509 121.895 120.400 -0.024 0.000 2.160 479 K HA -0.247 4.073 4.320 0.000 0.000 0.206 479 K C 1.481 178.033 176.600 -0.079 0.000 1.047 479 K CA 2.224 58.483 56.287 -0.048 0.000 0.930 479 K CB -0.087 32.388 32.500 -0.041 0.000 0.720 479 K HN 0.352 nan 8.250 nan 0.000 0.450 480 D N 0.237 120.584 120.400 -0.087 0.000 2.091 480 D HA -0.086 4.554 4.640 0.000 0.000 0.199 480 D C 1.836 178.018 176.300 -0.196 0.000 0.980 480 D CA 1.174 55.114 54.000 -0.100 0.000 0.831 480 D CB -0.084 40.711 40.800 -0.008 0.000 0.987 480 D HN 0.227 nan 8.370 nan 0.000 0.460 481 I N 0.424 120.807 120.570 -0.312 0.000 2.208 481 I HA -0.278 3.892 4.170 0.000 0.000 0.245 481 I C 2.393 178.302 176.117 -0.347 0.000 1.097 481 I CA 0.905 61.958 61.300 -0.412 0.000 1.363 481 I CB -0.188 37.542 38.000 -0.449 0.000 1.051 481 I HN -0.005 nan 8.210 nan 0.000 0.413 482 M N -0.087 119.374 119.600 -0.231 0.000 2.065 482 M HA -0.269 4.211 4.480 0.000 0.000 0.259 482 M C 2.227 178.427 176.300 -0.166 0.000 1.069 482 M CA 2.014 57.207 55.300 -0.178 0.000 1.110 482 M CB -0.543 31.988 32.600 -0.115 0.000 1.328 482 M HN 0.167 nan 8.290 nan 0.000 0.405 483 E N 0.257 120.371 120.200 -0.142 0.000 2.106 483 E HA -0.156 4.194 4.350 0.000 0.000 0.192 483 E C 1.869 178.390 176.600 -0.132 0.000 0.984 483 E CA 1.438 57.769 56.400 -0.115 0.000 0.806 483 E CB -0.274 29.374 29.700 -0.086 0.000 0.750 483 E HN 0.705 nan 8.360 nan 0.000 0.458 484 D N 0.293 120.592 120.400 -0.169 0.000 2.277 484 D HA 0.149 4.790 4.640 0.000 0.000 0.208 484 D C 1.881 178.044 176.300 -0.228 0.000 0.962 484 D CA 0.968 54.861 54.000 -0.178 0.000 0.865 484 D CB -0.299 40.392 40.800 -0.182 0.000 0.939 484 D HN 0.238 nan 8.370 nan 0.000 0.510 485 A N 0.728 123.376 122.820 -0.285 0.000 1.970 485 A HA 0.232 4.553 4.320 0.000 0.000 0.216 485 A C 2.286 179.766 177.584 -0.173 0.000 1.170 485 A CA 1.313 53.179 52.037 -0.284 0.000 0.645 485 A CB -0.505 18.286 19.000 -0.348 0.000 0.816 485 A HN 0.843 nan 8.150 nan 0.000 0.447 486 I N -4.062 116.422 120.570 -0.144 0.000 3.419 486 I HA 0.097 4.267 4.170 0.000 0.000 0.286 486 I C 0.174 176.242 176.117 -0.082 0.000 1.268 486 I CA 0.864 62.103 61.300 -0.101 0.000 1.414 486 I CB -0.026 37.921 38.000 -0.089 0.000 1.074 486 I HN -0.096 nan 8.210 nan 0.000 0.457 487 D N 1.434 121.781 120.400 -0.089 0.000 2.325 487 D HA 0.013 4.653 4.640 0.000 0.000 0.225 487 D C 1.104 177.363 176.300 -0.067 0.000 1.096 487 D CA 0.113 54.071 54.000 -0.069 0.000 0.844 487 D CB -0.266 40.495 40.800 -0.065 0.000 0.925 487 D HN 0.492 nan 8.370 nan 0.000 0.513 488 N N 0.610 119.262 118.700 -0.079 0.000 2.309 488 N HA -0.320 4.420 4.740 0.000 0.000 0.227 488 N C 0.044 175.506 175.510 -0.080 0.000 0.815 488 N CA 1.057 54.065 53.050 -0.071 0.000 2.729 488 N CB -0.599 37.864 38.487 -0.041 0.000 0.821 488 N HN 0.151 nan 8.380 nan 0.000 0.479 489 R N 1.174 121.633 120.500 -0.068 0.000 2.816 489 R HA 0.175 4.515 4.340 0.000 0.000 0.344 489 R C -0.554 175.689 176.300 -0.095 0.000 1.065 489 R CA 0.522 56.589 56.100 -0.056 0.000 0.995 489 R CB -0.284 29.993 30.300 -0.038 0.000 0.984 489 R HN 0.267 nan 8.270 nan 0.000 0.435 490 L N 1.587 122.748 121.223 -0.103 0.000 2.470 490 L HA 0.248 4.588 4.340 0.000 0.000 0.268 490 L C -0.945 175.920 176.870 -0.010 0.000 0.964 490 L CA -0.644 54.083 54.840 -0.189 0.000 0.839 490 L CB 1.915 43.709 42.059 -0.441 0.000 1.276 490 L HN 0.363 nan 8.230 nan 0.000 0.403 491 D N 2.159 122.649 120.400 0.150 0.000 2.502 491 D HA -0.021 4.619 4.640 0.000 0.000 0.249 491 D C 0.758 177.203 176.300 0.243 0.000 1.188 491 D CA 0.571 54.701 54.000 0.217 0.000 0.890 491 D CB 1.268 42.219 40.800 0.251 0.000 1.140 491 D HN 0.628 nan 8.370 nan 0.000 0.505 492 S N 3.222 119.006 115.700 0.141 0.000 2.419 492 S HA -0.173 4.297 4.470 0.000 0.000 0.233 492 S C 2.112 176.759 174.600 0.078 0.000 1.016 492 S CA 1.672 59.946 58.200 0.124 0.000 0.974 492 S CB 0.103 63.371 63.200 0.114 0.000 0.786 492 S HN 0.709 nan 8.310 nan 0.000 0.492 493 K N 1.062 121.501 120.400 0.064 0.000 2.186 493 K HA 0.176 4.496 4.320 0.000 0.000 0.202 493 K C 1.700 178.277 176.600 -0.038 0.000 1.052 493 K CA 1.256 57.554 56.287 0.019 0.000 0.965 493 K CB -0.550 31.968 32.500 0.030 0.000 0.746 493 K HN 0.371 nan 8.250 nan 0.000 0.457 494 E N -1.809 118.377 120.200 -0.023 0.000 2.435 494 E HA 0.069 4.419 4.350 0.000 0.000 0.195 494 E C -0.786 175.462 176.600 -0.588 0.000 1.029 494 E CA 0.281 56.551 56.400 -0.216 0.000 0.865 494 E CB 0.095 29.738 29.700 -0.095 0.000 0.833 494 E HN 0.692 nan 8.360 nan 0.000 0.510 495 W N 0.549 121.730 121.300 -0.199 0.000 2.330 495 W HA 0.333 4.993 4.660 0.000 0.000 0.286 495 W C -2.460 173.761 176.519 -0.497 0.000 1.019 495 W CA -2.019 55.117 57.345 -0.348 0.000 1.485 495 W CB 0.911 30.210 29.460 -0.269 0.000 1.457 495 W HN -0.058 nan 8.180 nan 0.000 0.359 496 P HA 0.329 nan 4.420 nan 0.000 0.307 496 P C -1.039 175.926 177.300 -0.557 0.000 1.306 496 P CA -0.077 62.755 63.100 -0.448 0.000 0.742 496 P CB 1.098 32.503 31.700 -0.493 0.000 1.349 497 Y N -2.963 117.284 120.300 -0.089 0.000 2.581 497 Y HA 0.289 4.839 4.550 0.000 0.000 0.345 497 Y C 1.094 177.049 175.900 0.091 0.000 1.036 497 Y CA -0.586 57.521 58.100 0.011 0.000 1.042 497 Y CB 0.991 39.458 38.460 0.012 0.000 1.289 497 Y HN 0.301 nan 8.280 nan 0.000 0.471 498 C N -0.421 119.049 119.300 0.284 0.000 5.412 498 C HA 0.231 4.691 4.460 0.000 0.000 0.280 498 C C 0.360 175.440 174.990 0.150 0.000 1.421 498 C CA 0.316 59.454 59.018 0.201 0.000 1.753 498 C CB -0.258 27.578 27.740 0.161 0.000 2.047 498 C HN 0.733 nan 8.230 nan 0.000 0.531 499 S N -0.032 115.740 115.700 0.121 0.000 2.592 499 S HA 0.638 5.108 4.470 0.000 0.000 0.151 499 S C -0.483 174.146 174.600 0.050 0.000 1.280 499 S CA 0.219 58.461 58.200 0.071 0.000 1.187 499 S CB 0.626 63.858 63.200 0.053 0.000 1.471 499 S HN 0.854 nan 8.310 nan 0.000 0.409 500 R N -0.358 120.161 120.500 0.033 0.000 3.892 500 R HA 0.616 4.956 4.340 0.000 0.000 0.268 500 R C -1.464 174.823 176.300 -0.022 0.000 0.957 500 R CA -0.351 55.750 56.100 0.002 0.000 0.927 500 R CB -0.999 29.317 30.300 0.026 0.000 1.324 500 R HN 0.536 nan 8.270 nan 0.000 0.561 528 N N 0.915 119.609 118.700 -0.009 0.000 2.279 528 N HA 0.160 4.900 4.740 0.000 0.000 0.226 528 N C 0.529 176.032 175.510 -0.011 0.000 1.126 528 N CA 0.452 53.499 53.050 -0.006 0.000 0.846 528 N CB 1.098 39.582 38.487 -0.004 0.000 1.050 528 N HN 0.360 nan 8.380 nan 0.000 0.502 529 G N 1.669 110.460 108.800 -0.014 0.000 3.377 529 G HA2 -0.326 3.634 3.960 0.000 0.000 0.304 529 G HA3 -0.326 3.634 3.960 0.000 0.000 0.304 529 G C -0.208 174.679 174.900 -0.022 0.000 1.366 529 G CA 0.357 45.447 45.100 -0.017 0.000 1.020 529 G HN 0.604 nan 8.290 nan 0.000 0.621 530 S N -0.381 115.304 115.700 -0.025 0.000 2.582 530 S HA 0.727 5.197 4.470 0.000 0.000 0.287 530 S C -1.032 173.548 174.600 -0.034 0.000 1.146 530 S CA -0.414 57.768 58.200 -0.029 0.000 0.941 530 S CB 2.133 65.314 63.200 -0.032 0.000 1.115 530 S HN 1.008 nan 8.310 nan 0.000 0.458 531 R N 0.939 121.419 120.500 -0.035 0.000 2.686 531 R HA 0.643 4.983 4.340 0.000 0.000 0.286 531 R C -1.728 174.548 176.300 -0.041 0.000 0.969 531 R CA -0.969 55.108 56.100 -0.038 0.000 0.898 531 R CB 2.008 32.287 30.300 -0.036 0.000 1.183 531 R HN 0.594 nan 8.270 nan 0.000 0.456 532 L N 4.400 125.596 121.223 -0.046 0.000 2.295 532 L HA 0.427 4.767 4.340 0.000 0.000 0.281 532 L C -1.100 175.754 176.870 -0.026 0.000 1.018 532 L CA -0.500 54.312 54.840 -0.048 0.000 0.841 532 L CB 1.090 43.107 42.059 -0.070 0.000 1.218 532 L HN 0.467 nan 8.230 nan 0.000 0.424 533 I N 6.453 127.017 120.570 -0.011 0.000 2.331 533 I HA 0.358 4.528 4.170 0.000 0.000 0.292 533 I C 0.034 176.191 176.117 0.067 0.000 0.998 533 I CA -0.329 60.991 61.300 0.033 0.000 1.267 533 I CB 1.026 39.021 38.000 -0.007 0.000 1.386 533 I HN 0.514 nan 8.210 nan 0.000 0.476 534 I N 6.558 127.199 120.570 0.119 0.000 2.433 534 I HA 0.384 4.554 4.170 0.000 0.000 0.292 534 I C -0.915 175.324 176.117 0.203 0.000 1.001 534 I CA -0.628 60.730 61.300 0.098 0.000 1.119 534 I CB 2.206 40.205 38.000 -0.001 0.000 1.289 534 I HN 0.369 nan 8.210 nan 0.000 0.438 535 F N 7.156 127.119 119.950 0.022 0.000 2.553 535 F HA 0.571 5.098 4.527 0.000 0.000 0.335 535 F C -1.078 174.700 175.800 -0.037 0.000 1.148 535 F CA -0.650 57.360 58.000 0.016 0.000 0.963 535 F CB 1.167 40.221 39.000 0.091 0.000 1.217 535 F HN 0.041 nan 8.300 nan 0.000 0.441 536 V N 7.378 126.964 119.914 -0.545 0.000 2.383 536 V HA 0.321 4.441 4.120 0.000 0.000 0.275 536 V C 0.551 176.290 176.094 -0.592 0.000 1.036 536 V CA -0.797 61.264 62.300 -0.398 0.000 0.889 536 V CB 1.027 32.737 31.823 -0.187 0.000 0.985 536 V HN 0.592 nan 8.190 nan 0.000 0.459 537 I N 4.264 124.655 120.570 -0.299 0.000 2.648 537 I HA 0.398 4.568 4.170 0.000 0.000 0.284 537 I C 1.453 177.550 176.117 -0.034 0.000 1.153 537 I CA 1.199 62.399 61.300 -0.168 0.000 1.426 537 I CB 0.282 38.301 38.000 0.032 0.000 1.381 537 I HN 0.933 nan 8.210 nan 0.000 0.571 538 G N 3.548 112.323 108.800 -0.041 0.000 2.175 538 G HA2 0.070 4.030 3.960 0.000 0.000 0.244 538 G HA3 0.070 4.030 3.960 0.000 0.000 0.244 538 G C 0.452 175.510 174.900 0.264 0.000 0.982 538 G CA -0.117 45.112 45.100 0.214 0.000 0.641 538 G HN 1.658 nan 8.290 nan 0.000 0.527 539 G N -0.931 107.806 108.800 -0.106 0.000 2.570 539 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 539 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 539 G C -0.453 174.446 174.900 -0.001 0.000 1.257 539 G CA -0.132 44.928 45.100 -0.067 0.000 0.846 539 G HN 1.844 nan 8.290 nan 0.000 0.627 540 I N -1.685 118.871 120.570 -0.024 0.000 2.647 540 I HA 0.815 4.985 4.170 0.000 0.000 0.295 540 I C 0.438 176.507 176.117 -0.080 0.000 1.078 540 I CA -0.590 60.687 61.300 -0.038 0.000 1.048 540 I CB 2.284 40.218 38.000 -0.110 0.000 1.239 540 I HN 0.975 nan 8.210 nan 0.000 0.421 541 T N 0.837 115.382 114.554 -0.016 0.000 2.899 541 T HA 0.365 4.715 4.350 0.000 0.000 0.284 541 T C 0.622 175.281 174.700 -0.068 0.000 1.004 541 T CA -0.020 62.062 62.100 -0.029 0.000 1.043 541 T CB 0.801 69.733 68.868 0.106 0.000 1.013 541 T HN 0.550 nan 8.240 nan 0.000 0.518 542 Y N 0.996 121.317 120.300 0.035 0.000 2.421 542 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 542 Y C 3.112 179.045 175.900 0.054 0.000 1.136 542 Y CA 1.325 59.427 58.100 0.003 0.000 1.255 542 Y CB -0.415 38.005 38.460 -0.067 0.000 0.991 542 Y HN 0.844 nan 8.280 nan 0.000 0.552 543 S N -0.221 115.613 115.700 0.224 0.000 2.387 543 S HA -0.166 4.304 4.470 0.000 0.000 0.226 543 S C 1.680 176.385 174.600 0.175 0.000 1.026 543 S CA 1.081 59.399 58.200 0.198 0.000 0.972 543 S CB -0.346 62.976 63.200 0.203 0.000 0.814 543 S HN 0.533 nan 8.310 nan 0.000 0.477 544 E N 1.035 121.329 120.200 0.157 0.000 2.118 544 E HA -0.114 4.236 4.350 0.000 0.000 0.195 544 E C 2.128 178.809 176.600 0.134 0.000 0.992 544 E CA 1.608 58.092 56.400 0.140 0.000 0.804 544 E CB -0.345 29.438 29.700 0.137 0.000 0.741 544 E HN 0.633 nan 8.360 nan 0.000 0.458 545 M N 0.042 119.731 119.600 0.148 0.000 2.156 545 M HA -0.109 4.371 4.480 0.000 0.000 0.264 545 M C 2.478 178.981 176.300 0.338 0.000 1.067 545 M CA 1.080 56.514 55.300 0.224 0.000 1.131 545 M CB -0.241 32.485 32.600 0.209 0.000 1.368 545 M HN -0.020 nan 8.290 nan 0.000 0.416 546 R N 0.330 121.014 120.500 0.306 0.000 2.103 546 R HA -0.204 4.136 4.340 0.000 0.000 0.242 546 R C 2.149 178.570 176.300 0.202 0.000 1.142 546 R CA 2.097 58.390 56.100 0.322 0.000 0.960 546 R CB -0.536 29.956 30.300 0.319 0.000 0.858 546 R HN 0.451 nan 8.270 nan 0.000 0.439 547 C N -0.030 119.365 119.300 0.158 0.000 2.367 547 C HA -0.202 4.258 4.460 0.000 0.000 0.276 547 C C 2.949 177.975 174.990 0.061 0.000 1.195 547 C CA 1.138 60.210 59.018 0.090 0.000 1.756 547 C CB -1.325 26.457 27.740 0.070 0.000 2.046 547 C HN 0.715 nan 8.230 nan 0.000 0.453 548 A N -0.837 122.023 122.820 0.066 0.000 1.892 548 A HA -0.231 4.089 4.320 0.000 0.000 0.218 548 A C 1.915 179.443 177.584 -0.092 0.000 1.188 548 A CA 1.980 54.000 52.037 -0.029 0.000 0.631 548 A CB -1.080 17.885 19.000 -0.059 0.000 0.822 548 A HN 0.692 nan 8.150 nan 0.000 0.447 549 Y N 0.032 120.272 120.300 -0.101 0.000 2.165 549 Y HA -0.219 4.331 4.550 0.000 0.000 0.286 549 Y C 2.563 178.377 175.900 -0.143 0.000 1.155 549 Y CA 1.956 59.946 58.100 -0.184 0.000 1.164 549 Y CB -0.257 37.933 38.460 -0.450 0.000 0.978 549 Y HN 0.453 nan 8.280 nan 0.000 0.513 550 E N -0.515 119.710 120.200 0.042 0.000 2.015 550 E HA -0.167 4.183 4.350 0.000 0.000 0.191 550 E C 2.290 178.882 176.600 -0.013 0.000 0.991 550 E CA 1.500 57.908 56.400 0.013 0.000 0.802 550 E CB -0.405 29.311 29.700 0.027 0.000 0.759 550 E HN 0.124 nan 8.360 nan 0.000 0.447 551 V N 1.257 121.158 119.914 -0.022 0.000 2.370 551 V HA -0.310 3.810 4.120 0.000 0.000 0.252 551 V C 2.204 178.265 176.094 -0.054 0.000 1.068 551 V CA 2.062 64.337 62.300 -0.041 0.000 1.061 551 V CB -0.482 31.311 31.823 -0.050 0.000 0.656 551 V HN 0.213 nan 8.190 nan 0.000 0.455 552 S N -1.389 114.267 115.700 -0.072 0.000 2.357 552 S HA -0.176 4.294 4.470 0.000 0.000 0.221 552 S C 1.979 176.545 174.600 -0.057 0.000 1.031 552 S CA 0.809 58.961 58.200 -0.081 0.000 0.982 552 S CB -0.327 62.795 63.200 -0.130 0.000 0.853 552 S HN 0.506 nan 8.310 nan 0.000 0.458 553 Q N 0.812 120.585 119.800 -0.045 0.000 2.248 553 Q HA -0.001 4.339 4.340 0.000 0.000 0.208 553 Q C 1.236 177.224 176.000 -0.020 0.000 0.984 553 Q CA 1.178 56.966 55.803 -0.024 0.000 0.875 553 Q CB -0.427 28.306 28.738 -0.009 0.000 0.910 553 Q HN 0.567 nan 8.270 nan 0.000 0.433 554 A N -0.770 122.035 122.820 -0.024 0.000 3.944 554 A HA 0.502 4.822 4.320 0.000 0.000 0.151 554 A C 0.020 177.587 177.584 -0.028 0.000 1.301 554 A CA 0.160 52.184 52.037 -0.022 0.000 1.020 554 A CB -1.055 17.934 19.000 -0.019 0.000 1.627 554 A HN 0.435 nan 8.150 nan 0.000 0.661 555 H N -1.302 117.751 119.070 -0.028 0.000 3.444 555 H HA 0.493 5.049 4.556 0.000 0.000 0.224 555 H C 0.521 175.826 175.328 -0.039 0.000 1.034 555 H CA 1.757 57.786 56.048 -0.031 0.000 1.416 555 H CB -1.048 28.695 29.762 -0.031 0.000 1.591 555 H HN 1.263 nan 8.280 nan 0.000 0.522 556 K N -0.070 120.307 120.400 -0.037 0.000 2.928 556 K HA 0.561 4.881 4.320 0.000 0.000 0.279 556 K C 1.747 178.325 176.600 -0.038 0.000 2.573 556 K CA 1.881 58.143 56.287 -0.043 0.000 1.413 556 K CB -0.815 31.655 32.500 -0.050 0.000 2.824 556 K HN 2.120 nan 8.250 nan 0.000 0.352 557 S N -1.746 113.932 115.700 -0.036 0.000 1.860 557 S HA -0.225 4.245 4.470 0.000 0.000 0.241 557 S C 1.290 175.868 174.600 -0.036 0.000 1.007 557 S CA 1.954 60.135 58.200 -0.031 0.000 1.412 557 S CB -2.982 60.202 63.200 -0.027 0.000 1.757 557 S HN 2.367 nan 8.310 nan 0.000 0.547 558 C N 2.825 122.100 119.300 -0.042 0.000 2.443 558 C HA 0.797 5.257 4.460 0.000 0.000 0.369 558 C C 0.405 175.362 174.990 -0.055 0.000 1.241 558 C CA -0.025 58.965 59.018 -0.046 0.000 2.413 558 C CB 0.954 28.665 27.740 -0.049 0.000 2.451 558 C HN 0.709 nan 8.230 nan 0.000 0.595 559 E N 1.582 121.749 120.200 -0.056 0.000 2.175 559 E HA 0.567 4.917 4.350 0.000 0.000 0.278 559 E C -1.239 175.318 176.600 -0.072 0.000 0.969 559 E CA -0.480 55.879 56.400 -0.068 0.000 0.796 559 E CB 1.561 31.227 29.700 -0.056 0.000 1.104 559 E HN 0.714 nan 8.360 nan 0.000 0.395 560 V N 6.531 126.389 119.914 -0.094 0.000 2.370 560 V HA 0.372 4.492 4.120 0.000 0.000 0.283 560 V C -0.005 176.045 176.094 -0.073 0.000 1.023 560 V CA -0.506 61.745 62.300 -0.080 0.000 0.857 560 V CB 1.170 32.942 31.823 -0.086 0.000 0.985 560 V HN 0.656 nan 8.190 nan 0.000 0.443 561 I N 6.364 126.927 120.570 -0.012 0.000 2.411 561 I HA 0.451 4.621 4.170 0.000 0.000 0.284 561 I C -0.663 175.533 176.117 0.130 0.000 1.012 561 I CA -0.409 60.928 61.300 0.060 0.000 1.119 561 I CB 1.594 39.642 38.000 0.079 0.000 1.261 561 I HN 0.518 nan 8.210 nan 0.000 0.448 562 I N 5.137 125.752 120.570 0.075 0.000 2.566 562 I HA 0.923 5.093 4.170 0.000 0.000 0.303 562 I C 0.661 176.640 176.117 -0.230 0.000 0.983 562 I CA -0.270 61.025 61.300 -0.009 0.000 1.235 562 I CB 1.352 39.334 38.000 -0.030 0.000 1.386 562 I HN 0.544 nan 8.210 nan 0.000 0.494 563 G N 1.058 109.557 108.800 -0.502 0.000 2.550 563 G HA2 0.673 4.633 3.960 0.000 0.000 0.293 563 G HA3 0.673 4.633 3.960 0.000 0.000 0.293 563 G C -1.428 173.042 174.900 -0.716 0.000 1.402 563 G CA -0.090 44.312 45.100 -1.164 0.000 0.784 563 G HN 0.886 nan 8.290 nan 0.000 0.482 564 S N -2.569 112.768 115.700 -0.605 0.000 2.660 564 S HA 0.521 4.991 4.470 0.000 0.000 0.264 564 S C 1.303 175.799 174.600 -0.174 0.000 1.131 564 S CA 1.279 59.108 58.200 -0.619 0.000 0.846 564 S CB 0.606 63.469 63.200 -0.561 0.000 1.151 564 S HN 1.855 nan 8.310 nan 0.000 0.486 565 T N -0.351 114.079 114.554 -0.206 0.000 3.023 565 T HA 0.232 4.582 4.350 0.000 0.000 0.266 565 T C 0.533 175.225 174.700 -0.013 0.000 1.093 565 T CA 1.836 63.917 62.100 -0.032 0.000 1.129 565 T CB -0.791 68.055 68.868 -0.036 0.000 0.899 565 T HN 1.159 nan 8.240 nan 0.000 0.491 566 H N -1.375 117.715 119.070 0.032 0.000 3.037 566 H HA 0.579 5.135 4.556 0.000 0.000 0.336 566 H C -1.393 173.903 175.328 -0.054 0.000 1.323 566 H CA -1.777 54.284 56.048 0.022 0.000 1.159 566 H CB 0.196 29.992 29.762 0.056 0.000 1.882 566 H HN -0.026 nan 8.280 nan 0.000 0.535 567 I N 2.631 123.273 120.570 0.119 0.000 2.352 567 I HA 0.164 4.334 4.170 0.000 0.000 0.290 567 I C 0.335 176.423 176.117 -0.049 0.000 1.036 567 I CA -0.311 60.928 61.300 -0.103 0.000 1.336 567 I CB 0.322 38.162 38.000 -0.267 0.000 1.407 567 I HN 0.491 nan 8.210 nan 0.000 0.497 568 L N 6.381 127.571 121.223 -0.054 0.000 2.436 568 L HA 0.317 4.657 4.340 0.000 0.000 0.265 568 L C 0.281 177.165 176.870 0.023 0.000 1.168 568 L CA 0.118 54.962 54.840 0.006 0.000 0.815 568 L CB 0.819 42.918 42.059 0.066 0.000 1.109 568 L HN 0.623 nan 8.230 nan 0.000 0.462 569 T N 1.423 116.008 114.554 0.051 0.000 2.921 569 T HA 0.245 4.595 4.350 0.000 0.000 0.297 569 T C -2.056 172.678 174.700 0.056 0.000 1.013 569 T CA -1.167 61.000 62.100 0.112 0.000 0.990 569 T CB 2.063 71.009 68.868 0.130 0.000 1.023 569 T HN 0.282 nan 8.240 nan 0.000 0.447 570 P HA -0.253 nan 4.420 nan 0.000 0.216 570 P C 1.802 179.120 177.300 0.030 0.000 1.151 570 P CA 1.341 64.470 63.100 0.048 0.000 0.953 570 P CB 0.184 31.876 31.700 -0.013 0.000 0.789 571 R N -0.164 120.347 120.500 0.018 0.000 2.082 571 R HA -0.174 4.166 4.340 0.000 0.000 0.234 571 R C 2.288 178.572 176.300 -0.027 0.000 1.136 571 R CA 1.998 58.102 56.100 0.008 0.000 0.935 571 R CB -0.583 29.726 30.300 0.016 0.000 0.842 571 R HN 0.210 nan 8.270 nan 0.000 0.430 572 K N 0.405 120.784 120.400 -0.036 0.000 2.074 572 K HA -0.216 4.104 4.320 0.000 0.000 0.209 572 K C 2.133 178.624 176.600 -0.181 0.000 1.048 572 K CA 1.525 57.756 56.287 -0.093 0.000 0.926 572 K CB -0.391 32.061 32.500 -0.081 0.000 0.713 572 K HN 0.089 nan 8.250 nan 0.000 0.444 573 L N 1.232 122.357 121.223 -0.164 0.000 1.989 573 L HA -0.197 4.143 4.340 0.000 0.000 0.211 573 L C 1.987 178.674 176.870 -0.305 0.000 1.071 573 L CA 1.595 56.277 54.840 -0.263 0.000 0.749 573 L CB -0.544 41.444 42.059 -0.118 0.000 0.890 573 L HN 0.024 nan 8.230 nan 0.000 0.431 574 L N -0.007 121.127 121.223 -0.148 0.000 2.079 574 L HA -0.236 4.104 4.340 0.000 0.000 0.210 574 L C 2.340 179.140 176.870 -0.117 0.000 1.081 574 L CA 1.711 56.493 54.840 -0.097 0.000 0.752 574 L CB -1.324 40.754 42.059 0.032 0.000 0.896 574 L HN 0.388 nan 8.230 nan 0.000 0.433 575 D N -0.530 119.798 120.400 -0.119 0.000 2.117 575 D HA -0.173 4.467 4.640 0.000 0.000 0.197 575 D C 1.672 177.879 176.300 -0.155 0.000 0.987 575 D CA 1.206 55.142 54.000 -0.106 0.000 0.829 575 D CB 0.036 40.783 40.800 -0.089 0.000 0.961 575 D HN 0.358 nan 8.370 nan 0.000 0.460 576 D N 0.312 120.542 120.400 -0.283 0.000 2.183 576 D HA -0.044 4.596 4.640 0.000 0.000 0.203 576 D C 2.138 178.230 176.300 -0.348 0.000 0.969 576 D CA 0.084 53.845 54.000 -0.398 0.000 0.842 576 D CB -0.001 40.320 40.800 -0.798 0.000 0.957 576 D HN 0.224 nan 8.370 nan 0.000 0.484 577 I N 0.807 121.158 120.570 -0.366 0.000 2.676 577 I HA -0.160 4.010 4.170 0.000 0.000 0.259 577 I C 1.419 177.509 176.117 -0.046 0.000 1.194 577 I CA 0.606 61.762 61.300 -0.240 0.000 1.473 577 I CB 0.120 37.786 38.000 -0.556 0.000 1.096 577 I HN -0.034 nan 8.210 nan 0.000 0.443 578 K N -0.256 120.127 120.400 -0.028 0.000 2.952 578 K HA 0.192 4.512 4.320 0.000 0.000 0.323 578 K C 0.991 177.632 176.600 0.069 0.000 1.003 578 K CA -0.431 55.881 56.287 0.043 0.000 1.156 578 K CB -0.034 32.486 32.500 0.034 0.000 1.339 578 K HN -0.070 nan 8.250 nan 0.000 0.516 579 M N -0.983 118.661 119.600 0.073 0.000 2.835 579 M HA -0.280 4.200 4.480 0.000 0.000 0.161 579 M C 1.005 177.430 176.300 0.208 0.000 0.676 579 M CA 1.019 56.382 55.300 0.105 0.000 0.607 579 M CB -1.599 31.039 32.600 0.065 0.000 2.212 579 M HN 0.597 nan 8.290 nan 0.000 0.291 580 L N 0.246 121.555 121.223 0.143 0.000 2.156 580 L HA -0.164 4.176 4.340 0.000 0.000 0.208 580 L C 1.990 178.799 176.870 -0.103 0.000 1.095 580 L CA 1.907 56.742 54.840 -0.009 0.000 0.770 580 L CB -0.519 41.518 42.059 -0.037 0.000 0.914 580 L HN 0.559 nan 8.230 nan 0.000 0.439 581 N N -0.402 118.301 118.700 0.005 0.000 2.333 581 N HA -0.143 4.597 4.740 0.000 0.000 0.178 581 N C 1.052 176.595 175.510 0.055 0.000 1.018 581 N CA 0.562 53.624 53.050 0.020 0.000 0.882 581 N CB -0.195 38.346 38.487 0.091 0.000 0.984 581 N HN 0.014 nan 8.380 nan 0.000 0.434 582 K N 1.817 122.268 120.400 0.084 0.000 2.220 582 K HA 0.123 4.443 4.320 0.000 0.000 0.283 582 K C 0.412 177.079 176.600 0.112 0.000 1.098 582 K CA 0.068 56.401 56.287 0.075 0.000 0.928 582 K CB 0.250 32.780 32.500 0.051 0.000 1.214 582 K HN 0.332 nan 8.250 nan 0.000 0.442 583 S N 3.302 119.064 115.700 0.104 0.000 2.428 583 S HA -0.009 4.461 4.470 0.000 0.000 0.230 583 S C -0.064 174.549 174.600 0.022 0.000 1.014 583 S CA 0.320 58.610 58.200 0.149 0.000 0.957 583 S CB -0.116 63.156 63.200 0.120 0.000 0.784 583 S HN 0.765 nan 8.310 nan 0.000 0.499 584 K N 0.000 120.398 120.400 -0.003 0.000 2.780 584 K HA 0.000 4.320 4.320 0.000 0.000 0.191 584 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 584 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 584 K HN 0.000 nan 8.250 nan 0.000 0.543