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 3blx_1_H DATA FIRST_RESID 5 DATA SEQUENCE QPSIGRYTGK PNPSTGKYTV SFIEGDGIGP EISKSVKKIF SAANVPIEWE DATA SEQUENCE SCDVSPIFVN GLTTIPDPAV QSITKNLVAL KGPLATPXXX XXRSLNLTLR DATA SEQUENCE KTFGLFANVR PAKSIEGFKT TYENVDLVLI RENTEGEYSG IEHIVCPGVV DATA SEQUENCE QSIKLITRDA SERVIRYAFE YARAIGRPRV IVVHKSTIQR LADGLFVNVA DATA SEQUENCE KELSKEYPDL TLETELIDNS VLKVVTNPSA YTDAVSVCPN LYGDILSDLN DATA SEQUENCE SGLSAGSLGL TPSANIGHKI SIFEAVHGSA PDIAGQDKAN PTALLLSSVM DATA SEQUENCE MLNHMGLTNH ADQIQNAVLS TIASGPENRT GDLAGTATTS SFTEAVIKRL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.040 176.000 0.067 0.000 1.003 5 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 5 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 6 P HA -0.037 nan 4.420 nan 0.000 0.261 6 P C 0.146 177.539 177.300 0.155 0.000 1.165 6 P CA 0.464 63.609 63.100 0.076 0.000 0.759 6 P CB 0.797 32.504 31.700 0.011 0.000 0.772 7 S N 3.068 118.858 115.700 0.149 0.000 2.481 7 S HA -0.081 4.388 4.470 -0.000 0.000 0.231 7 S C 1.708 176.444 174.600 0.227 0.000 0.996 7 S CA 0.387 58.687 58.200 0.165 0.000 0.942 7 S CB -0.438 62.845 63.200 0.137 0.000 0.768 7 S HN 0.260 nan 8.310 nan 0.000 0.520 8 I N 1.452 122.193 120.570 0.286 0.000 2.113 8 I HA -0.044 4.126 4.170 -0.000 0.000 0.238 8 I C 2.044 178.412 176.117 0.418 0.000 1.070 8 I CA 1.642 63.169 61.300 0.377 0.000 1.332 8 I CB -1.540 36.779 38.000 0.531 0.000 1.044 8 I HN 0.453 nan 8.210 nan 0.000 0.402 9 G N 2.149 111.237 108.800 0.480 0.000 4.486 9 G HA2 0.134 4.094 3.960 -0.000 0.000 0.306 9 G HA3 0.134 4.094 3.960 -0.000 0.000 0.306 9 G C 0.331 175.502 174.900 0.452 0.000 1.331 9 G CA -0.417 44.933 45.100 0.417 0.000 1.113 9 G HN 0.014 nan 8.290 nan 0.000 0.594 10 R N 0.392 121.089 120.500 0.329 0.000 2.583 10 R HA -0.047 4.292 4.340 -0.000 0.000 0.274 10 R C -0.631 175.788 176.300 0.199 0.000 0.998 10 R CA -0.199 56.038 56.100 0.228 0.000 1.081 10 R CB 0.476 30.870 30.300 0.156 0.000 0.940 10 R HN 0.496 nan 8.270 nan 0.000 0.413 11 Y N 1.802 122.030 120.300 -0.120 0.000 2.480 11 Y HA 0.006 4.556 4.550 -0.000 0.000 0.341 11 Y C 0.054 175.927 175.900 -0.044 0.000 1.031 11 Y CA -0.076 57.928 58.100 -0.160 0.000 1.295 11 Y CB 0.791 38.995 38.460 -0.427 0.000 1.162 11 Y HN 0.426 nan 8.280 nan 0.000 0.523 12 T N 6.905 121.241 114.554 -0.364 0.000 2.775 12 T HA 0.114 4.464 4.350 -0.000 0.000 0.287 12 T C 1.083 175.343 174.700 -0.733 0.000 0.909 12 T CA 0.305 62.180 62.100 -0.376 0.000 1.081 12 T CB 0.308 69.079 68.868 -0.161 0.000 0.891 12 T HN 1.024 nan 8.240 nan 0.000 0.544 13 G N 2.440 110.918 108.800 -0.537 0.000 2.474 13 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.157 13 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.157 13 G C 0.209 175.077 174.900 -0.054 0.000 1.720 13 G CA 0.090 44.976 45.100 -0.356 0.000 0.931 13 G HN 0.861 nan 8.290 nan 0.000 0.376 14 K N -0.442 120.013 120.400 0.093 0.000 6.281 14 K HA -0.114 4.206 4.320 -0.000 0.000 0.629 14 K C -2.623 173.954 176.600 -0.039 0.000 1.517 14 K CA 0.104 56.402 56.287 0.018 0.000 1.607 14 K CB -0.881 31.609 32.500 -0.017 0.000 1.837 14 K HN 0.221 nan 8.250 nan 0.000 0.354 15 P HA 0.052 nan 4.420 nan 0.000 0.274 15 P C -0.374 176.758 177.300 -0.280 0.000 1.260 15 P CA -0.505 62.167 63.100 -0.713 0.000 0.793 15 P CB 0.428 31.627 31.700 -0.834 0.000 1.048 16 N N 1.209 119.776 118.700 -0.221 0.000 2.447 16 N HA 0.005 4.745 4.740 -0.000 0.000 0.263 16 N C -1.554 173.891 175.510 -0.109 0.000 1.226 16 N CA -1.196 51.786 53.050 -0.114 0.000 0.906 16 N CB -0.315 38.121 38.487 -0.084 0.000 1.060 16 N HN 0.190 nan 8.380 nan 0.000 0.468 17 P HA -0.188 nan 4.420 nan 0.000 0.217 17 P C 0.854 178.121 177.300 -0.056 0.000 1.151 17 P CA 1.552 64.616 63.100 -0.060 0.000 0.849 17 P CB 0.200 31.877 31.700 -0.038 0.000 0.787 18 S N -2.331 113.339 115.700 -0.050 0.000 2.339 18 S HA -0.038 4.432 4.470 -0.000 0.000 0.213 18 S C 1.899 176.469 174.600 -0.051 0.000 1.033 18 S CA 1.318 59.493 58.200 -0.042 0.000 0.950 18 S CB -1.706 61.477 63.200 -0.029 0.000 0.893 18 S HN 0.045 nan 8.310 nan 0.000 0.492 19 T N 1.079 115.598 114.554 -0.058 0.000 2.995 19 T HA 0.321 4.670 4.350 -0.000 0.000 0.269 19 T C 1.510 176.159 174.700 -0.085 0.000 1.091 19 T CA 0.835 62.898 62.100 -0.062 0.000 1.128 19 T CB -0.892 67.940 68.868 -0.059 0.000 0.891 19 T HN 1.041 nan 8.240 nan 0.000 0.492 20 G N 1.817 110.548 108.800 -0.115 0.000 2.179 20 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.257 20 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.257 20 G C -0.110 174.664 174.900 -0.209 0.000 1.010 20 G CA 0.053 45.059 45.100 -0.156 0.000 0.736 20 G HN 0.508 nan 8.290 nan 0.000 0.513 21 K N -0.423 119.856 120.400 -0.201 0.000 2.345 21 K HA 0.466 4.786 4.320 -0.000 0.000 0.255 21 K C -0.409 176.079 176.600 -0.187 0.000 0.934 21 K CA -0.908 55.271 56.287 -0.181 0.000 0.801 21 K CB 1.407 33.837 32.500 -0.117 0.000 1.137 21 K HN 0.171 nan 8.250 nan 0.000 0.424 22 Y N 1.294 121.561 120.300 -0.054 0.000 2.511 22 Y HA -0.036 4.514 4.550 -0.000 0.000 0.332 22 Y C 1.178 177.058 175.900 -0.033 0.000 1.177 22 Y CA 0.122 58.218 58.100 -0.007 0.000 1.422 22 Y CB 0.446 38.927 38.460 0.035 0.000 1.271 22 Y HN 0.477 nan 8.280 nan 0.000 0.550 23 T N 0.799 115.456 114.554 0.172 0.000 2.794 23 T HA 0.547 4.897 4.350 -0.000 0.000 0.296 23 T C -0.516 174.276 174.700 0.154 0.000 0.949 23 T CA -0.799 61.372 62.100 0.118 0.000 1.101 23 T CB 0.789 69.722 68.868 0.108 0.000 0.905 23 T HN 0.348 nan 8.240 nan 0.000 0.516 24 V N 3.126 123.129 119.914 0.148 0.000 2.488 24 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 24 V C 0.290 176.581 176.094 0.328 0.000 1.027 24 V CA -0.952 61.476 62.300 0.214 0.000 0.862 24 V CB 1.790 33.744 31.823 0.219 0.000 1.008 24 V HN 1.110 nan 8.190 nan 0.000 0.428 25 S N 3.463 119.288 115.700 0.209 0.000 2.566 25 S HA 0.304 4.774 4.470 -0.000 0.000 0.280 25 S C 0.302 175.023 174.600 0.202 0.000 1.343 25 S CA 0.299 58.614 58.200 0.190 0.000 1.036 25 S CB 0.868 64.115 63.200 0.078 0.000 0.866 25 S HN 0.650 nan 8.310 nan 0.000 0.526 26 F N 1.010 120.999 119.950 0.065 0.000 2.480 26 F HA 0.470 4.997 4.527 -0.000 0.000 0.258 26 F C 0.082 175.842 175.800 -0.067 0.000 0.941 26 F CA -0.348 57.623 58.000 -0.049 0.000 1.085 26 F CB 0.187 39.094 39.000 -0.155 0.000 1.222 26 F HN 0.503 nan 8.300 nan 0.000 0.724 27 I N 1.955 122.684 120.570 0.266 0.000 7.021 27 I HA -0.245 3.925 4.170 -0.000 0.000 0.126 27 I C 0.286 176.536 176.117 0.220 0.000 1.833 27 I CA 0.262 61.655 61.300 0.155 0.000 2.038 27 I CB -0.885 37.147 38.000 0.052 0.000 3.582 27 I HN 0.448 nan 8.210 nan 0.000 0.169 28 E N 3.380 123.706 120.200 0.209 0.000 2.347 28 E HA 0.133 4.483 4.350 -0.000 0.000 0.196 28 E C 1.621 178.265 176.600 0.074 0.000 1.008 28 E CA 0.628 57.120 56.400 0.154 0.000 0.852 28 E CB 0.143 29.812 29.700 -0.052 0.000 0.783 28 E HN 0.917 nan 8.360 nan 0.000 0.505 29 G N 2.364 111.195 108.800 0.052 0.000 2.601 29 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 29 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 29 G C -0.442 174.468 174.900 0.017 0.000 1.294 29 G CA 0.261 45.378 45.100 0.029 0.000 0.912 29 G HN 0.397 nan 8.290 nan 0.000 0.574 30 D N -2.212 118.197 120.400 0.014 0.000 2.781 30 D HA 0.727 5.367 4.640 -0.000 0.000 0.295 30 D C 1.180 177.486 176.300 0.009 0.000 1.143 30 D CA 0.510 54.515 54.000 0.008 0.000 1.076 30 D CB 0.605 41.408 40.800 0.006 0.000 1.444 30 D HN 2.073 nan 8.370 nan 0.000 0.567 31 G N 0.536 109.337 108.800 0.003 0.000 2.602 31 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.310 31 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.310 31 G C 0.976 175.873 174.900 -0.005 0.000 1.183 31 G CA 0.778 45.878 45.100 -0.000 0.000 0.979 31 G HN 1.311 nan 8.290 nan 0.000 0.545 32 I N 0.750 121.319 120.570 -0.003 0.000 3.646 32 I HA 0.420 4.589 4.170 -0.000 0.000 0.301 32 I C 2.116 178.235 176.117 0.003 0.000 1.276 32 I CA 1.118 62.410 61.300 -0.013 0.000 1.254 32 I CB -0.772 37.206 38.000 -0.037 0.000 1.020 32 I HN 0.599 nan 8.210 nan 0.000 0.473 33 G N 2.875 111.684 108.800 0.015 0.000 2.545 33 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 33 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 33 G C -0.456 174.441 174.900 -0.005 0.000 1.218 33 G CA 1.129 46.242 45.100 0.021 0.000 0.787 33 G HN 0.371 nan 8.290 nan 0.000 0.571 34 P HA -0.151 nan 4.420 nan 0.000 0.214 34 P C 1.767 179.026 177.300 -0.069 0.000 1.169 34 P CA 1.984 65.047 63.100 -0.062 0.000 0.908 34 P CB -0.259 31.411 31.700 -0.050 0.000 0.791 35 E N -0.852 119.320 120.200 -0.047 0.000 2.268 35 E HA -0.100 4.249 4.350 -0.000 0.000 0.195 35 E C 1.992 178.569 176.600 -0.038 0.000 0.995 35 E CA 0.847 57.221 56.400 -0.043 0.000 0.836 35 E CB -0.817 28.863 29.700 -0.034 0.000 0.763 35 E HN 0.277 nan 8.360 nan 0.000 0.491 36 I N 1.358 121.911 120.570 -0.029 0.000 2.480 36 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 36 I C 2.044 178.152 176.117 -0.014 0.000 1.124 36 I CA 0.547 61.840 61.300 -0.011 0.000 1.444 36 I CB 0.001 38.011 38.000 0.016 0.000 1.098 36 I HN 0.052 nan 8.210 nan 0.000 0.428 37 S N 0.727 116.404 115.700 -0.037 0.000 2.383 37 S HA -0.207 4.262 4.470 -0.000 0.000 0.227 37 S C 1.950 176.404 174.600 -0.243 0.000 1.026 37 S CA 1.258 59.388 58.200 -0.116 0.000 0.981 37 S CB -0.194 62.835 63.200 -0.285 0.000 0.818 37 S HN 0.320 nan 8.310 nan 0.000 0.472 38 K N 1.386 121.680 120.400 -0.176 0.000 2.032 38 K HA -0.093 4.227 4.320 -0.000 0.000 0.209 38 K C 2.409 178.974 176.600 -0.058 0.000 1.048 38 K CA 1.480 57.687 56.287 -0.133 0.000 0.927 38 K CB -0.348 32.102 32.500 -0.083 0.000 0.712 38 K HN 0.287 nan 8.250 nan 0.000 0.441 39 S N -0.278 115.411 115.700 -0.019 0.000 2.419 39 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 39 S C 1.777 176.417 174.600 0.067 0.000 1.016 39 S CA 1.220 59.446 58.200 0.043 0.000 0.974 39 S CB -0.114 63.126 63.200 0.067 0.000 0.786 39 S HN 0.194 nan 8.310 nan 0.000 0.492 40 V N 1.515 121.434 119.914 0.008 0.000 2.488 40 V HA -0.045 4.075 4.120 -0.000 0.000 0.246 40 V C 2.423 178.549 176.094 0.053 0.000 1.046 40 V CA 1.723 64.016 62.300 -0.012 0.000 1.053 40 V CB -0.500 31.238 31.823 -0.140 0.000 0.679 40 V HN 0.473 nan 8.190 nan 0.000 0.458 41 K N 0.229 120.639 120.400 0.015 0.000 2.103 41 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 41 K C 2.130 178.897 176.600 0.279 0.000 1.052 41 K CA 1.060 57.489 56.287 0.237 0.000 0.945 41 K CB -0.173 32.365 32.500 0.064 0.000 0.722 41 K HN 0.369 nan 8.250 nan 0.000 0.443 42 K N 0.592 121.091 120.400 0.166 0.000 2.283 42 K HA 0.000 4.320 4.320 -0.000 0.000 0.202 42 K C 1.772 178.482 176.600 0.183 0.000 1.048 42 K CA 0.828 57.205 56.287 0.150 0.000 0.948 42 K CB 0.127 32.685 32.500 0.096 0.000 0.742 42 K HN 0.185 nan 8.250 nan 0.000 0.458 43 I N -0.786 119.933 120.570 0.248 0.000 3.645 43 I HA -0.062 4.108 4.170 -0.000 0.000 0.300 43 I C 1.273 177.616 176.117 0.378 0.000 1.260 43 I CA 0.331 61.793 61.300 0.271 0.000 1.365 43 I CB 0.115 38.279 38.000 0.273 0.000 1.077 43 I HN -0.017 nan 8.210 nan 0.000 0.439 44 F N 0.634 120.693 119.950 0.183 0.000 2.335 44 F HA -0.005 4.521 4.527 -0.000 0.000 0.296 44 F C 2.772 178.634 175.800 0.103 0.000 1.091 44 F CA 0.818 58.926 58.000 0.179 0.000 1.399 44 F CB -0.360 38.851 39.000 0.352 0.000 1.067 44 F HN -0.083 nan 8.300 nan 0.000 0.520 45 S N -0.289 115.582 115.700 0.284 0.000 2.362 45 S HA -0.038 4.432 4.470 -0.000 0.000 0.221 45 S C 2.327 176.986 174.600 0.099 0.000 1.032 45 S CA 1.009 59.300 58.200 0.152 0.000 0.973 45 S CB -0.475 62.816 63.200 0.150 0.000 0.849 45 S HN 0.238 nan 8.310 nan 0.000 0.465 46 A N 0.539 123.426 122.820 0.112 0.000 2.070 46 A HA 0.283 4.603 4.320 -0.000 0.000 0.220 46 A C 1.959 179.579 177.584 0.061 0.000 1.159 46 A CA 1.587 53.671 52.037 0.078 0.000 0.656 46 A CB -0.658 18.390 19.000 0.081 0.000 0.800 46 A HN 0.682 nan 8.150 nan 0.000 0.453 47 A N -1.192 121.664 122.820 0.061 0.000 2.348 47 A HA 0.315 4.634 4.320 -0.000 0.000 0.224 47 A C 0.481 178.095 177.584 0.050 0.000 1.227 47 A CA -0.094 51.971 52.037 0.047 0.000 0.885 47 A CB -0.206 18.813 19.000 0.031 0.000 0.933 47 A HN 0.378 nan 8.150 nan 0.000 0.506 48 N N 0.012 118.724 118.700 0.021 0.000 2.586 48 N HA -0.131 4.609 4.740 -0.000 0.000 0.282 48 N C -0.342 175.105 175.510 -0.104 0.000 1.171 48 N CA 1.231 54.278 53.050 -0.005 0.000 0.733 48 N CB -1.249 37.257 38.487 0.032 0.000 0.910 48 N HN 0.899 nan 8.380 nan 0.000 0.548 49 V N -0.773 118.991 119.914 -0.251 0.000 2.581 49 V HA 0.671 4.791 4.120 -0.000 0.000 0.303 49 V C -2.000 173.897 176.094 -0.327 0.000 1.041 49 V CA -2.021 59.943 62.300 -0.560 0.000 0.907 49 V CB 2.144 33.520 31.823 -0.745 0.000 0.994 49 V HN 0.021 nan 8.190 nan 0.000 0.442 50 P HA 0.377 nan 4.420 nan 0.000 0.238 50 P C -0.664 176.609 177.300 -0.044 0.000 1.649 50 P CA 0.671 63.713 63.100 -0.097 0.000 0.960 50 P CB -0.678 31.050 31.700 0.046 0.000 1.911 51 I N 0.941 121.412 120.570 -0.165 0.000 2.571 51 I HA 0.233 4.403 4.170 -0.000 0.000 0.289 51 I C 0.074 175.916 176.117 -0.459 0.000 1.115 51 I CA -0.880 60.255 61.300 -0.275 0.000 1.045 51 I CB 2.710 40.479 38.000 -0.386 0.000 1.238 51 I HN 0.025 nan 8.210 nan 0.000 0.424 52 E N 5.401 125.385 120.200 -0.360 0.000 2.158 52 E HA 0.391 4.741 4.350 -0.000 0.000 0.271 52 E C -1.261 175.198 176.600 -0.235 0.000 0.911 52 E CA -0.804 55.407 56.400 -0.315 0.000 0.767 52 E CB 1.318 30.950 29.700 -0.114 0.000 1.120 52 E HN 0.428 nan 8.360 nan 0.000 0.405 53 W N 1.913 123.278 121.300 0.108 0.000 1.716 53 W HA 0.216 4.876 4.660 -0.000 0.000 0.389 53 W C 0.680 177.260 176.519 0.101 0.000 1.745 53 W CA -0.258 57.167 57.345 0.133 0.000 1.911 53 W CB 0.422 29.946 29.460 0.106 0.000 1.416 53 W HN 0.667 nan 8.180 nan 0.000 0.750 54 E N 0.170 120.624 120.200 0.423 0.000 3.164 54 E HA 0.016 4.366 4.350 -0.000 0.000 0.269 54 E C -0.940 175.784 176.600 0.206 0.000 1.067 54 E CA -0.185 56.359 56.400 0.241 0.000 1.212 54 E CB -0.551 29.266 29.700 0.195 0.000 1.202 54 E HN 0.370 nan 8.360 nan 0.000 0.394 55 S N -0.074 115.728 115.700 0.171 0.000 2.931 55 S HA -0.036 4.434 4.470 -0.000 0.000 0.342 55 S C 0.520 175.186 174.600 0.111 0.000 1.220 55 S CA -0.095 58.182 58.200 0.128 0.000 1.045 55 S CB -0.226 62.975 63.200 0.003 0.000 0.758 55 S HN 0.368 nan 8.310 nan 0.000 0.508 56 C N 2.765 122.139 119.300 0.123 0.000 2.399 56 C HA 0.678 5.138 4.460 -0.000 0.000 0.348 56 C C 0.504 175.542 174.990 0.080 0.000 1.183 56 C CA -0.618 58.458 59.018 0.096 0.000 2.023 56 C CB 1.105 28.904 27.740 0.098 0.000 2.361 56 C HN 0.964 nan 8.230 nan 0.000 0.521 57 D N -0.081 120.361 120.400 0.071 0.000 2.308 57 D HA 0.512 5.152 4.640 -0.000 0.000 0.242 57 D C 0.327 176.669 176.300 0.070 0.000 1.059 57 D CA -0.404 53.633 54.000 0.061 0.000 0.830 57 D CB 1.352 42.182 40.800 0.049 0.000 1.161 57 D HN 0.383 nan 8.370 nan 0.000 0.494 58 V N 0.575 120.528 119.914 0.066 0.000 3.276 58 V HA 0.351 4.471 4.120 -0.000 0.000 0.319 58 V C 0.460 176.588 176.094 0.058 0.000 1.427 58 V CA -0.557 61.786 62.300 0.071 0.000 1.102 58 V CB -0.201 31.669 31.823 0.079 0.000 1.020 58 V HN 0.402 nan 8.190 nan 0.000 0.456 59 S N 3.866 119.599 115.700 0.056 0.000 2.702 59 S HA 0.118 4.588 4.470 -0.000 0.000 0.314 59 S C -2.185 172.464 174.600 0.083 0.000 1.244 59 S CA 0.272 58.509 58.200 0.062 0.000 1.058 59 S CB 0.180 63.412 63.200 0.054 0.000 0.783 59 S HN 0.496 nan 8.310 nan 0.000 0.503 60 P HA 0.174 nan 4.420 nan 0.000 0.264 60 P C -0.212 177.252 177.300 0.274 0.000 1.236 60 P CA 0.107 63.293 63.100 0.144 0.000 0.811 60 P CB 0.038 31.860 31.700 0.204 0.000 0.840 61 I N 3.795 124.471 120.570 0.176 0.000 2.581 61 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 61 I C 0.359 176.656 176.117 0.300 0.000 1.047 61 I CA -0.272 61.169 61.300 0.235 0.000 1.374 61 I CB 0.438 38.503 38.000 0.108 0.000 1.423 61 I HN 0.194 nan 8.210 nan 0.000 0.549 62 F N 5.017 124.960 119.950 -0.012 0.000 2.426 62 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 62 F C -0.323 175.469 175.800 -0.013 0.000 1.124 62 F CA -0.856 57.135 58.000 -0.015 0.000 1.008 62 F CB 1.630 40.621 39.000 -0.014 0.000 1.139 62 F HN -0.021 nan 8.300 nan 0.000 0.452 63 V N 4.416 124.370 119.914 0.067 0.000 2.380 63 V HA 0.268 4.388 4.120 -0.000 0.000 0.286 63 V C -0.070 176.034 176.094 0.016 0.000 1.015 63 V CA -0.880 61.443 62.300 0.038 0.000 0.834 63 V CB 1.090 32.915 31.823 0.004 0.000 1.009 63 V HN 0.939 nan 8.190 nan 0.000 0.428 64 N N 3.916 122.638 118.700 0.038 0.000 2.829 64 N HA -0.208 4.532 4.740 -0.000 0.000 0.250 64 N C 1.253 176.784 175.510 0.034 0.000 1.090 64 N CA 1.482 54.548 53.050 0.026 0.000 0.781 64 N CB -0.983 37.505 38.487 0.002 0.000 1.124 64 N HN 1.422 nan 8.380 nan 0.000 0.559 65 G N -0.390 108.460 108.800 0.083 0.000 2.328 65 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 65 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 65 G C 0.105 174.998 174.900 -0.011 0.000 1.014 65 G CA 0.527 45.699 45.100 0.119 0.000 0.620 65 G HN 0.496 nan 8.290 nan 0.000 0.530 66 L N 3.633 124.809 121.223 -0.077 0.000 2.433 66 L HA 0.494 4.833 4.340 -0.000 0.000 0.275 66 L C 1.050 177.733 176.870 -0.311 0.000 1.128 66 L CA 0.905 55.647 54.840 -0.163 0.000 0.875 66 L CB -0.129 41.867 42.059 -0.105 0.000 1.171 66 L HN 0.509 nan 8.230 nan 0.000 0.463 67 T N 2.152 116.408 114.554 -0.497 0.000 2.829 67 T HA 0.179 4.529 4.350 -0.000 0.000 0.293 67 T C 0.377 174.868 174.700 -0.347 0.000 0.970 67 T CA -0.322 61.370 62.100 -0.680 0.000 1.168 67 T CB 0.144 68.602 68.868 -0.684 0.000 0.911 67 T HN 0.726 nan 8.240 nan 0.000 0.535 68 T N 3.392 117.788 114.554 -0.264 0.000 2.908 68 T HA 0.564 4.913 4.350 -0.000 0.000 0.290 68 T C -0.405 174.235 174.700 -0.101 0.000 1.034 68 T CA -0.683 61.327 62.100 -0.150 0.000 1.010 68 T CB 1.443 70.254 68.868 -0.095 0.000 1.068 68 T HN 0.750 nan 8.240 nan 0.000 0.481 69 I N 3.645 124.158 120.570 -0.095 0.000 2.365 69 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 69 I C -2.380 173.732 176.117 -0.008 0.000 1.004 69 I CA -2.300 58.970 61.300 -0.051 0.000 1.311 69 I CB 0.919 38.865 38.000 -0.091 0.000 1.401 69 I HN 0.354 nan 8.210 nan 0.000 0.491 70 P HA -0.009 nan 4.420 nan 0.000 0.263 70 P C -0.145 177.187 177.300 0.053 0.000 1.175 70 P CA 0.382 63.509 63.100 0.045 0.000 0.761 70 P CB 0.506 32.240 31.700 0.058 0.000 0.794 71 D N 4.118 124.546 120.400 0.047 0.000 2.178 71 D HA -0.099 4.541 4.640 -0.000 0.000 0.202 71 D C -0.751 175.591 176.300 0.070 0.000 0.974 71 D CA 1.389 55.421 54.000 0.053 0.000 0.841 71 D CB -1.254 39.570 40.800 0.041 0.000 0.953 71 D HN 0.313 nan 8.370 nan 0.000 0.478 72 P HA -0.163 nan 4.420 nan 0.000 0.215 72 P C 1.114 178.469 177.300 0.091 0.000 1.163 72 P CA 2.190 65.332 63.100 0.071 0.000 0.894 72 P CB -0.161 31.576 31.700 0.062 0.000 0.791 73 A N -0.894 121.989 122.820 0.105 0.000 1.898 73 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 73 A C 2.354 180.056 177.584 0.197 0.000 1.181 73 A CA 1.620 53.738 52.037 0.136 0.000 0.620 73 A CB -1.639 17.448 19.000 0.144 0.000 0.819 73 A HN 0.010 nan 8.150 nan 0.000 0.442 74 V N 0.321 120.365 119.914 0.216 0.000 2.252 74 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 74 V C 2.784 179.020 176.094 0.237 0.000 1.056 74 V CA 2.229 64.705 62.300 0.293 0.000 1.022 74 V CB -0.847 31.066 31.823 0.150 0.000 0.641 74 V HN 0.557 nan 8.190 nan 0.000 0.445 75 Q N -0.327 119.562 119.800 0.148 0.000 2.084 75 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 75 Q C 2.576 178.640 176.000 0.107 0.000 0.978 75 Q CA 2.010 57.882 55.803 0.115 0.000 0.844 75 Q CB -0.949 27.841 28.738 0.086 0.000 0.898 75 Q HN 0.652 nan 8.270 nan 0.000 0.426 76 S N 0.409 116.170 115.700 0.102 0.000 2.359 76 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 76 S C 1.970 176.613 174.600 0.072 0.000 1.035 76 S CA 1.075 59.328 58.200 0.089 0.000 1.018 76 S CB -0.157 63.097 63.200 0.091 0.000 0.876 76 S HN 0.360 nan 8.310 nan 0.000 0.448 77 I N 0.706 121.303 120.570 0.045 0.000 2.500 77 I HA -0.068 4.102 4.170 -0.000 0.000 0.252 77 I C 2.397 178.491 176.117 -0.040 0.000 1.142 77 I CA 1.135 62.390 61.300 -0.075 0.000 1.451 77 I CB -0.688 37.098 38.000 -0.357 0.000 1.093 77 I HN 0.310 nan 8.210 nan 0.000 0.430 78 T N 0.776 115.378 114.554 0.081 0.000 2.867 78 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 78 T C 1.940 176.701 174.700 0.101 0.000 1.057 78 T CA 1.167 63.343 62.100 0.128 0.000 1.136 78 T CB -0.077 68.897 68.868 0.177 0.000 0.874 78 T HN 0.312 nan 8.240 nan 0.000 0.466 79 K N 1.011 121.465 120.400 0.091 0.000 2.044 79 K HA -0.030 4.289 4.320 -0.000 0.000 0.204 79 K C 1.769 178.428 176.600 0.100 0.000 1.049 79 K CA 0.969 57.308 56.287 0.086 0.000 0.945 79 K CB -0.049 32.498 32.500 0.079 0.000 0.724 79 K HN 0.122 nan 8.250 nan 0.000 0.440 80 N N 1.149 119.913 118.700 0.107 0.000 2.396 80 N HA -0.031 4.709 4.740 -0.000 0.000 0.180 80 N C 0.911 176.549 175.510 0.214 0.000 1.028 80 N CA 0.964 54.104 53.050 0.150 0.000 0.893 80 N CB -0.021 38.547 38.487 0.135 0.000 0.967 80 N HN 0.287 nan 8.380 nan 0.000 0.440 81 L N -1.741 119.580 121.223 0.164 0.000 5.174 81 L HA -0.225 4.115 4.340 -0.000 0.000 0.420 81 L C -0.677 176.329 176.870 0.225 0.000 0.973 81 L CA 0.302 55.273 54.840 0.217 0.000 1.381 81 L CB -1.547 40.701 42.059 0.314 0.000 1.819 81 L HN -0.086 nan 8.230 nan 0.000 0.645 82 V N -1.146 118.861 119.914 0.155 0.000 2.971 82 V HA 0.933 5.053 4.120 -0.000 0.000 0.309 82 V C -0.197 175.925 176.094 0.045 0.000 1.130 82 V CA 0.026 62.388 62.300 0.103 0.000 0.964 82 V CB 2.032 33.855 31.823 0.001 0.000 1.029 82 V HN 0.235 nan 8.190 nan 0.000 0.427 83 A N 2.992 125.837 122.820 0.041 0.000 2.587 83 A HA 0.950 5.270 4.320 -0.000 0.000 0.293 83 A C -1.875 175.686 177.584 -0.038 0.000 1.087 83 A CA -0.531 51.487 52.037 -0.030 0.000 0.692 83 A CB 1.933 20.864 19.000 -0.115 0.000 1.291 83 A HN 1.244 nan 8.150 nan 0.000 0.407 84 L N 1.587 122.666 121.223 -0.239 0.000 2.492 84 L HA 0.504 4.843 4.340 -0.000 0.000 0.258 84 L C -0.283 176.257 176.870 -0.550 0.000 1.028 84 L CA -0.199 54.411 54.840 -0.384 0.000 0.900 84 L CB 0.819 42.515 42.059 -0.604 0.000 1.191 84 L HN 0.727 nan 8.230 nan 0.000 0.459 85 K N 2.444 122.676 120.400 -0.279 0.000 2.110 85 K HA 0.893 5.213 4.320 -0.000 0.000 0.263 85 K C 0.099 176.609 176.600 -0.150 0.000 0.975 85 K CA -0.476 55.696 56.287 -0.192 0.000 0.895 85 K CB 1.763 34.203 32.500 -0.101 0.000 1.060 85 K HN 0.476 nan 8.250 nan 0.000 0.448 86 G N 1.714 110.471 108.800 -0.072 0.000 2.583 86 G HA2 0.450 4.410 3.960 -0.000 0.000 0.280 86 G HA3 0.450 4.410 3.960 -0.000 0.000 0.280 86 G C -2.528 172.345 174.900 -0.045 0.000 1.376 86 G CA -1.628 43.445 45.100 -0.045 0.000 1.043 86 G HN 0.485 nan 8.290 nan 0.000 0.538 87 P HA 0.428 nan 4.420 nan 0.000 0.272 87 P C -1.041 176.259 177.300 0.001 0.000 1.240 87 P CA -0.076 63.016 63.100 -0.012 0.000 0.791 87 P CB 0.740 32.477 31.700 0.062 0.000 0.978 88 L N -1.717 119.505 121.223 -0.002 0.000 2.549 88 L HA 0.776 5.116 4.340 -0.000 0.000 0.259 88 L C -0.252 176.620 176.870 0.003 0.000 0.934 88 L CA -1.375 53.468 54.840 0.004 0.000 0.865 88 L CB 0.556 42.617 42.059 0.004 0.000 1.352 88 L HN 0.304 nan 8.230 nan 0.000 0.410 89 A N 0.647 123.471 122.820 0.007 0.000 2.325 89 A HA 0.725 5.045 4.320 -0.000 0.000 0.260 89 A C 0.154 177.741 177.584 0.004 0.000 1.133 89 A CA 0.004 52.044 52.037 0.005 0.000 0.801 89 A CB -0.033 18.970 19.000 0.005 0.000 1.092 89 A HN 0.784 nan 8.150 nan 0.000 0.504 90 T N 2.484 117.039 114.554 0.002 0.000 2.770 90 T HA 0.552 4.902 4.350 -0.000 0.000 0.297 90 T C -1.990 172.716 174.700 0.010 0.000 0.997 90 T CA -0.577 61.524 62.100 0.002 0.000 0.949 90 T CB 0.548 69.413 68.868 -0.005 0.000 0.941 90 T HN 0.658 nan 8.240 nan 0.000 0.457 98 S N 0.287 115.917 115.700 -0.117 0.000 2.557 98 S HA 0.409 4.879 4.470 -0.000 0.000 0.291 98 S C 0.247 174.781 174.600 -0.110 0.000 1.116 98 S CA -0.757 57.376 58.200 -0.113 0.000 0.992 98 S CB 1.741 64.848 63.200 -0.156 0.000 1.028 98 S HN 0.430 nan 8.310 nan 0.000 0.484 99 L N 5.210 126.386 121.223 -0.079 0.000 1.994 99 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 99 L C 1.890 178.718 176.870 -0.070 0.000 1.071 99 L CA 2.028 56.831 54.840 -0.062 0.000 0.745 99 L CB -1.047 40.994 42.059 -0.030 0.000 0.892 99 L HN 0.757 nan 8.230 nan 0.000 0.431 100 N N -0.478 118.173 118.700 -0.083 0.000 2.223 100 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 100 N C 1.880 177.326 175.510 -0.107 0.000 1.016 100 N CA 1.152 54.150 53.050 -0.087 0.000 0.863 100 N CB -0.289 38.137 38.487 -0.102 0.000 0.983 100 N HN 0.355 nan 8.380 nan 0.000 0.429 101 L N 1.730 122.864 121.223 -0.148 0.000 2.109 101 L HA -0.084 4.255 4.340 -0.000 0.000 0.207 101 L C 1.753 178.556 176.870 -0.112 0.000 1.086 101 L CA 1.525 56.269 54.840 -0.159 0.000 0.760 101 L CB -1.059 40.871 42.059 -0.214 0.000 0.910 101 L HN 0.200 nan 8.230 nan 0.000 0.437 102 T N -1.140 113.343 114.554 -0.119 0.000 2.857 102 T HA -0.149 4.200 4.350 -0.000 0.000 0.266 102 T C 1.952 176.571 174.700 -0.135 0.000 1.048 102 T CA 0.513 62.535 62.100 -0.131 0.000 1.139 102 T CB -0.429 68.348 68.868 -0.152 0.000 0.874 102 T HN 0.108 nan 8.240 nan 0.000 0.455 103 L N 1.637 122.810 121.223 -0.083 0.000 2.013 103 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 103 L C 2.685 179.568 176.870 0.022 0.000 1.073 103 L CA 1.647 56.482 54.840 -0.007 0.000 0.753 103 L CB -0.657 41.437 42.059 0.058 0.000 0.890 103 L HN 0.225 nan 8.230 nan 0.000 0.432 104 R N -1.209 119.289 120.500 -0.004 0.000 2.115 104 R HA -0.102 4.238 4.340 -0.000 0.000 0.226 104 R C 2.229 178.529 176.300 0.000 0.000 1.100 104 R CA 0.842 56.952 56.100 0.016 0.000 0.980 104 R CB -0.221 30.083 30.300 0.007 0.000 0.875 104 R HN 0.343 nan 8.270 nan 0.000 0.445 105 K N 0.232 120.602 120.400 -0.049 0.000 2.062 105 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 105 K C 2.318 178.853 176.600 -0.109 0.000 1.051 105 K CA 1.835 58.087 56.287 -0.057 0.000 0.941 105 K CB -0.093 32.365 32.500 -0.070 0.000 0.719 105 K HN 0.241 nan 8.250 nan 0.000 0.440 106 T N -1.396 113.006 114.554 -0.253 0.000 2.821 106 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 106 T C 1.501 175.966 174.700 -0.391 0.000 1.046 106 T CA 0.950 62.800 62.100 -0.417 0.000 1.139 106 T CB -0.281 68.175 68.868 -0.687 0.000 0.871 106 T HN 0.126 nan 8.240 nan 0.000 0.454 107 F N 1.385 121.342 119.950 0.011 0.000 2.693 107 F HA 0.465 4.991 4.527 -0.000 0.000 0.303 107 F C 1.812 177.639 175.800 0.044 0.000 1.097 107 F CA -0.241 57.773 58.000 0.023 0.000 1.330 107 F CB -0.020 38.980 39.000 0.000 0.000 1.067 107 F HN 0.374 nan 8.300 nan 0.000 0.565 108 G N 1.920 110.821 108.800 0.168 0.000 2.273 108 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 108 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 108 G C -0.024 174.982 174.900 0.177 0.000 1.047 108 G CA -0.312 44.903 45.100 0.190 0.000 0.869 108 G HN 0.329 nan 8.290 nan 0.000 0.502 109 L N -0.000 121.266 121.223 0.072 0.000 2.369 109 L HA 0.473 4.813 4.340 -0.000 0.000 0.279 109 L C 1.611 178.426 176.870 -0.092 0.000 1.108 109 L CA -0.559 54.214 54.840 -0.111 0.000 0.852 109 L CB 0.137 42.123 42.059 -0.122 0.000 1.169 109 L HN 0.334 nan 8.230 nan 0.000 0.452 110 F N 0.865 120.733 119.950 -0.137 0.000 2.752 110 F HA 0.618 5.145 4.527 -0.000 0.000 0.310 110 F C 0.631 176.328 175.800 -0.173 0.000 1.097 110 F CA -0.631 57.292 58.000 -0.128 0.000 1.238 110 F CB 0.132 39.056 39.000 -0.127 0.000 1.061 110 F HN 0.279 nan 8.300 nan 0.000 0.591 111 A N 1.383 123.779 122.820 -0.706 0.000 2.355 111 A HA 0.498 4.818 4.320 -0.000 0.000 0.317 111 A C -1.246 176.042 177.584 -0.493 0.000 1.094 111 A CA -0.692 51.042 52.037 -0.506 0.000 0.764 111 A CB 0.763 19.343 19.000 -0.699 0.000 1.230 111 A HN 0.351 nan 8.150 nan 0.000 0.448 112 N N 2.197 120.705 118.700 -0.321 0.000 2.407 112 N HA 0.471 5.211 4.740 -0.000 0.000 0.277 112 N C -1.550 173.801 175.510 -0.264 0.000 0.995 112 N CA -0.183 52.697 53.050 -0.283 0.000 0.903 112 N CB 1.595 39.973 38.487 -0.180 0.000 1.218 112 N HN 0.311 nan 8.380 nan 0.000 0.487 113 V N 4.495 124.233 119.914 -0.293 0.000 2.370 113 V HA 0.460 4.580 4.120 -0.000 0.000 0.279 113 V C 0.253 176.248 176.094 -0.166 0.000 1.029 113 V CA -0.590 61.553 62.300 -0.261 0.000 0.870 113 V CB 1.094 32.722 31.823 -0.326 0.000 0.984 113 V HN 0.531 nan 8.190 nan 0.000 0.451 114 R N 5.002 125.427 120.500 -0.125 0.000 2.415 114 R HA 0.391 4.731 4.340 -0.000 0.000 0.292 114 R C -2.902 173.379 176.300 -0.033 0.000 1.295 114 R CA -1.765 54.293 56.100 -0.071 0.000 1.137 114 R CB 2.076 32.335 30.300 -0.070 0.000 1.135 114 R HN 0.446 nan 8.270 nan 0.000 0.560 115 P HA 0.247 nan 4.420 nan 0.000 0.278 115 P C -1.076 176.242 177.300 0.030 0.000 1.238 115 P CA -0.364 62.760 63.100 0.041 0.000 0.794 115 P CB 1.242 32.990 31.700 0.080 0.000 0.955 116 A N 2.224 125.063 122.820 0.032 0.000 2.569 116 A HA 0.495 4.815 4.320 -0.000 0.000 0.282 116 A C -0.591 177.019 177.584 0.042 0.000 1.165 116 A CA -0.506 51.548 52.037 0.028 0.000 0.747 116 A CB 0.419 19.418 19.000 -0.001 0.000 1.215 116 A HN 0.420 nan 8.150 nan 0.000 0.431 117 K N 1.528 121.964 120.400 0.060 0.000 2.259 117 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 117 K C -0.102 176.546 176.600 0.080 0.000 0.936 117 K CA -0.425 55.904 56.287 0.069 0.000 0.810 117 K CB 1.507 34.053 32.500 0.077 0.000 1.143 117 K HN 0.582 nan 8.250 nan 0.000 0.427 118 S N 2.666 118.413 115.700 0.077 0.000 2.573 118 S HA 0.135 4.605 4.470 -0.000 0.000 0.277 118 S C 0.097 174.763 174.600 0.110 0.000 1.346 118 S CA -0.353 57.899 58.200 0.086 0.000 1.034 118 S CB 0.254 63.496 63.200 0.071 0.000 0.879 118 S HN 0.352 nan 8.310 nan 0.000 0.528 119 I N 3.170 123.830 120.570 0.151 0.000 2.315 119 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 119 I C 0.562 176.779 176.117 0.166 0.000 1.006 119 I CA -0.642 60.768 61.300 0.183 0.000 1.265 119 I CB 0.738 38.909 38.000 0.286 0.000 1.387 119 I HN 0.514 nan 8.210 nan 0.000 0.475 120 E N 4.457 124.731 120.200 0.124 0.000 2.417 120 E HA 0.236 4.586 4.350 -0.000 0.000 0.261 120 E C 1.212 177.884 176.600 0.120 0.000 1.000 120 E CA 0.674 57.135 56.400 0.102 0.000 0.919 120 E CB 0.609 30.354 29.700 0.075 0.000 0.955 120 E HN 0.896 nan 8.360 nan 0.000 0.455 121 G N 3.376 112.245 108.800 0.115 0.000 2.195 121 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 121 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 121 G C -0.094 174.933 174.900 0.213 0.000 0.984 121 G CA 0.068 45.244 45.100 0.126 0.000 0.633 121 G HN 0.427 nan 8.290 nan 0.000 0.525 122 F N 2.113 122.087 119.950 0.041 0.000 2.361 122 F HA 0.738 5.265 4.527 -0.000 0.000 0.364 122 F C 0.320 176.143 175.800 0.038 0.000 1.117 122 F CA -2.597 55.428 58.000 0.042 0.000 1.071 122 F CB 1.335 40.366 39.000 0.052 0.000 1.188 122 F HN -0.003 nan 8.300 nan 0.000 0.464 123 K N 4.871 125.152 120.400 -0.199 0.000 2.336 123 K HA 0.254 4.574 4.320 -0.000 0.000 0.290 123 K C -0.264 175.998 176.600 -0.563 0.000 1.067 123 K CA 0.133 56.252 56.287 -0.279 0.000 0.962 123 K CB -0.163 32.270 32.500 -0.112 0.000 1.008 123 K HN 0.753 nan 8.250 nan 0.000 0.467 124 T N -0.526 113.763 114.554 -0.441 0.000 2.938 124 T HA 0.195 4.545 4.350 -0.000 0.000 0.285 124 T C 1.147 175.742 174.700 -0.175 0.000 1.028 124 T CA -0.341 61.553 62.100 -0.344 0.000 1.005 124 T CB 1.290 69.995 68.868 -0.271 0.000 1.157 124 T HN 0.428 nan 8.240 nan 0.000 0.550 125 T N -1.323 113.157 114.554 -0.124 0.000 2.904 125 T HA 0.065 4.415 4.350 -0.000 0.000 0.267 125 T C -0.185 174.336 174.700 -0.297 0.000 1.059 125 T CA 0.638 62.624 62.100 -0.191 0.000 1.137 125 T CB -0.687 68.066 68.868 -0.192 0.000 0.879 125 T HN 0.533 nan 8.240 nan 0.000 0.467 126 Y N 1.330 121.597 120.300 -0.055 0.000 2.387 126 Y HA 0.612 5.161 4.550 -0.000 0.000 0.330 126 Y C 0.383 176.263 175.900 -0.034 0.000 1.133 126 Y CA -1.115 56.965 58.100 -0.033 0.000 1.152 126 Y CB 1.377 39.825 38.460 -0.020 0.000 1.215 126 Y HN 0.153 nan 8.280 nan 0.000 0.466 127 E N 0.803 121.080 120.200 0.128 0.000 2.256 127 E HA 0.299 4.648 4.350 -0.000 0.000 0.267 127 E C -0.870 175.778 176.600 0.080 0.000 0.892 127 E CA -0.982 55.460 56.400 0.070 0.000 0.775 127 E CB 1.635 31.351 29.700 0.027 0.000 1.207 127 E HN 0.703 nan 8.360 nan 0.000 0.420 128 N N -0.245 118.493 118.700 0.063 0.000 2.780 128 N HA -0.181 4.558 4.740 -0.000 0.000 0.248 128 N C -0.617 174.934 175.510 0.068 0.000 1.102 128 N CA 0.522 53.608 53.050 0.060 0.000 0.697 128 N CB -0.901 37.618 38.487 0.053 0.000 1.028 128 N HN 0.256 nan 8.380 nan 0.000 0.554 129 V N -0.605 119.351 119.914 0.070 0.000 2.432 129 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 129 V C -0.216 175.914 176.094 0.059 0.000 1.043 129 V CA -0.074 62.263 62.300 0.061 0.000 0.925 129 V CB 1.836 33.683 31.823 0.040 0.000 0.985 129 V HN 0.190 nan 8.190 nan 0.000 0.466 130 D N 5.555 125.993 120.400 0.064 0.000 2.364 130 D HA 0.379 5.019 4.640 -0.000 0.000 0.251 130 D C -0.953 175.391 176.300 0.073 0.000 1.282 130 D CA -0.149 53.891 54.000 0.067 0.000 0.927 130 D CB 0.704 41.545 40.800 0.069 0.000 1.267 130 D HN 0.647 nan 8.370 nan 0.000 0.531 131 L N 1.564 122.820 121.223 0.056 0.000 2.334 131 L HA 0.702 5.041 4.340 -0.000 0.000 0.276 131 L C -0.301 176.598 176.870 0.048 0.000 1.014 131 L CA -1.115 53.752 54.840 0.046 0.000 0.815 131 L CB 2.279 44.334 42.059 -0.005 0.000 1.268 131 L HN -0.025 nan 8.230 nan 0.000 0.428 132 V N 3.655 123.602 119.914 0.056 0.000 2.531 132 V HA 0.503 4.622 4.120 -0.000 0.000 0.301 132 V C -0.856 175.241 176.094 0.006 0.000 1.034 132 V CA -0.531 61.800 62.300 0.051 0.000 0.865 132 V CB 2.215 34.117 31.823 0.131 0.000 0.995 132 V HN 0.454 nan 8.190 nan 0.000 0.424 133 L N 6.207 127.408 121.223 -0.037 0.000 2.409 133 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 133 L C -1.190 175.628 176.870 -0.087 0.000 0.980 133 L CA -0.078 54.729 54.840 -0.055 0.000 0.826 133 L CB 1.632 43.655 42.059 -0.060 0.000 1.268 133 L HN 0.547 nan 8.230 nan 0.000 0.407 134 I N 4.863 125.387 120.570 -0.076 0.000 2.378 134 I HA 0.577 4.747 4.170 -0.000 0.000 0.291 134 I C -0.138 175.949 176.117 -0.050 0.000 0.992 134 I CA -0.162 61.084 61.300 -0.091 0.000 1.154 134 I CB 1.492 39.459 38.000 -0.056 0.000 1.315 134 I HN 0.676 nan 8.210 nan 0.000 0.448 135 R N 4.674 125.125 120.500 -0.082 0.000 2.803 135 R HA 0.602 4.941 4.340 -0.000 0.000 0.276 135 R C -0.505 175.748 176.300 -0.077 0.000 0.978 135 R CA -0.779 55.277 56.100 -0.074 0.000 0.939 135 R CB 1.453 31.690 30.300 -0.105 0.000 1.179 135 R HN 0.376 nan 8.270 nan 0.000 0.472 136 E N 1.138 121.299 120.200 -0.065 0.000 2.383 136 E HA 0.035 4.384 4.350 -0.000 0.000 0.264 136 E C -0.572 175.943 176.600 -0.141 0.000 1.050 136 E CA 0.034 56.407 56.400 -0.044 0.000 0.896 136 E CB 0.978 30.664 29.700 -0.023 0.000 0.982 136 E HN 0.696 nan 8.360 nan 0.000 0.424 137 N N 0.905 119.555 118.700 -0.083 0.000 2.239 137 N HA 0.033 4.773 4.740 -0.000 0.000 0.208 137 N C 0.976 176.485 175.510 -0.002 0.000 1.200 137 N CA 0.222 53.222 53.050 -0.083 0.000 0.895 137 N CB 0.444 38.923 38.487 -0.014 0.000 1.085 137 N HN 0.306 nan 8.380 nan 0.000 0.500 138 T N 1.717 116.281 114.554 0.016 0.000 2.564 138 T HA -0.087 4.263 4.350 -0.000 0.000 0.259 138 T C 1.110 175.823 174.700 0.022 0.000 1.087 138 T CA 1.366 63.495 62.100 0.049 0.000 1.184 138 T CB -0.066 68.837 68.868 0.058 0.000 0.864 138 T HN 0.428 nan 8.240 nan 0.000 0.403 139 E N -0.086 120.095 120.200 -0.032 0.000 3.769 139 E HA 0.505 4.854 4.350 -0.000 0.000 0.318 139 E C 1.183 177.712 176.600 -0.120 0.000 0.894 139 E CA -0.345 56.030 56.400 -0.042 0.000 1.973 139 E CB -0.172 29.508 29.700 -0.034 0.000 1.858 139 E HN 0.452 nan 8.360 nan 0.000 0.628 140 G N 1.281 110.009 108.800 -0.120 0.000 2.528 140 G HA2 -0.403 3.556 3.960 -0.000 0.000 0.262 140 G HA3 -0.403 3.556 3.960 -0.000 0.000 0.262 140 G C 0.627 175.469 174.900 -0.097 0.000 1.200 140 G CA 0.509 45.507 45.100 -0.169 0.000 0.951 140 G HN 0.780 nan 8.290 nan 0.000 0.566 141 E N -0.102 120.035 120.200 -0.106 0.000 2.472 141 E HA -0.040 4.310 4.350 -0.000 0.000 0.200 141 E C 1.730 178.449 176.600 0.198 0.000 1.046 141 E CA 1.410 57.824 56.400 0.023 0.000 0.871 141 E CB -0.091 29.620 29.700 0.018 0.000 0.806 141 E HN 0.583 nan 8.360 nan 0.000 0.533 142 Y N 2.116 122.376 120.300 -0.066 0.000 2.243 142 Y HA -0.025 4.524 4.550 -0.000 0.000 0.293 142 Y C 2.492 178.363 175.900 -0.049 0.000 1.124 142 Y CA 0.740 58.806 58.100 -0.057 0.000 1.159 142 Y CB -0.338 38.087 38.460 -0.058 0.000 1.008 142 Y HN 0.162 nan 8.280 nan 0.000 0.527 143 S N -0.470 115.301 115.700 0.118 0.000 2.622 143 S HA 0.343 4.813 4.470 -0.000 0.000 0.236 143 S C 0.961 175.574 174.600 0.021 0.000 0.956 143 S CA -0.128 58.099 58.200 0.046 0.000 0.971 143 S CB -0.630 62.587 63.200 0.027 0.000 0.782 143 S HN 0.212 nan 8.310 nan 0.000 0.468 144 G N 1.149 109.966 108.800 0.029 0.000 2.569 144 G HA2 0.579 4.539 3.960 -0.000 0.000 0.249 144 G HA3 0.579 4.539 3.960 -0.000 0.000 0.249 144 G C -0.585 174.319 174.900 0.007 0.000 1.216 144 G CA -0.685 44.423 45.100 0.013 0.000 0.845 144 G HN 0.504 nan 8.290 nan 0.000 0.568 145 I N 0.507 121.080 120.570 0.004 0.000 2.465 145 I HA 0.319 4.489 4.170 -0.000 0.000 0.291 145 I C -0.277 175.862 176.117 0.037 0.000 1.014 145 I CA -0.477 60.824 61.300 0.002 0.000 1.093 145 I CB 2.324 40.305 38.000 -0.032 0.000 1.267 145 I HN 0.441 nan 8.210 nan 0.000 0.431 146 E N 4.795 125.028 120.200 0.056 0.000 2.212 146 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 146 E C -1.349 175.361 176.600 0.184 0.000 0.902 146 E CA -0.741 55.721 56.400 0.104 0.000 0.779 146 E CB 2.426 32.160 29.700 0.057 0.000 1.172 146 E HN 0.693 nan 8.360 nan 0.000 0.409 147 H N -0.407 118.661 119.070 -0.005 0.000 3.017 147 H HA 0.489 5.045 4.556 -0.000 0.000 0.346 147 H C -1.099 174.227 175.328 -0.003 0.000 1.286 147 H CA -1.011 55.035 56.048 -0.004 0.000 1.120 147 H CB 0.776 30.535 29.762 -0.004 0.000 1.860 147 H HN 0.289 nan 8.280 nan 0.000 0.542 148 I N 3.391 123.879 120.570 -0.135 0.000 2.337 148 I HA 0.046 4.216 4.170 -0.000 0.000 0.291 148 I C 0.496 176.434 176.117 -0.298 0.000 1.046 148 I CA -0.472 60.712 61.300 -0.193 0.000 1.324 148 I CB 1.351 39.308 38.000 -0.073 0.000 1.409 148 I HN 0.518 nan 8.210 nan 0.000 0.494 149 V N 5.395 125.106 119.914 -0.339 0.000 2.326 149 V HA -0.087 4.033 4.120 -0.000 0.000 0.237 149 V C 0.824 176.853 176.094 -0.108 0.000 1.044 149 V CA 0.818 62.965 62.300 -0.255 0.000 1.035 149 V CB -0.079 31.608 31.823 -0.226 0.000 0.675 149 V HN 0.873 nan 8.190 nan 0.000 0.470 150 C N -0.971 118.277 119.300 -0.086 0.000 2.451 150 C HA 0.522 4.982 4.460 -0.000 0.000 0.391 150 C C -0.970 173.991 174.990 -0.048 0.000 1.286 150 C CA -1.526 57.462 59.018 -0.050 0.000 1.935 150 C CB 0.323 28.042 27.740 -0.035 0.000 2.188 150 C HN 0.260 nan 8.230 nan 0.000 0.523 151 P HA 0.031 nan 4.420 nan 0.000 0.216 151 P C 1.009 178.292 177.300 -0.028 0.000 1.150 151 P CA 2.047 65.131 63.100 -0.026 0.000 0.843 151 P CB -0.085 31.604 31.700 -0.018 0.000 0.787 152 G N -1.454 107.329 108.800 -0.029 0.000 4.044 152 G HA2 0.358 4.318 3.960 -0.000 0.000 0.297 152 G HA3 0.358 4.318 3.960 -0.000 0.000 0.297 152 G C -0.637 174.242 174.900 -0.034 0.000 1.101 152 G CA 0.020 45.103 45.100 -0.027 0.000 0.884 152 G HN 0.076 nan 8.290 nan 0.000 0.538 153 V N 1.010 120.894 119.914 -0.049 0.000 2.482 153 V HA 0.345 4.464 4.120 -0.000 0.000 0.295 153 V C -0.377 175.664 176.094 -0.087 0.000 1.026 153 V CA -0.795 61.469 62.300 -0.060 0.000 0.856 153 V CB 1.871 33.657 31.823 -0.063 0.000 1.001 153 V HN -0.003 nan 8.190 nan 0.000 0.424 154 V N 4.777 124.649 119.914 -0.069 0.000 2.407 154 V HA 0.434 4.554 4.120 -0.000 0.000 0.278 154 V C 0.041 176.094 176.094 -0.069 0.000 1.037 154 V CA -0.352 61.903 62.300 -0.076 0.000 0.900 154 V CB 1.509 33.311 31.823 -0.036 0.000 0.983 154 V HN 0.947 nan 8.190 nan 0.000 0.459 155 Q N 2.888 122.629 119.800 -0.098 0.000 2.293 155 Q HA 0.514 4.854 4.340 -0.000 0.000 0.261 155 Q C -0.770 175.277 176.000 0.078 0.000 0.960 155 Q CA -0.378 55.415 55.803 -0.017 0.000 0.882 155 Q CB 1.695 30.413 28.738 -0.032 0.000 1.275 155 Q HN 0.773 nan 8.270 nan 0.000 0.445 156 S N 3.832 119.567 115.700 0.057 0.000 2.525 156 S HA 0.594 5.063 4.470 -0.000 0.000 0.290 156 S C -0.474 174.157 174.600 0.052 0.000 1.152 156 S CA -0.572 57.661 58.200 0.056 0.000 1.072 156 S CB 0.762 63.977 63.200 0.024 0.000 1.027 156 S HN 0.545 nan 8.310 nan 0.000 0.500 157 I N 2.716 123.310 120.570 0.040 0.000 2.447 157 I HA 0.469 4.638 4.170 -0.000 0.000 0.287 157 I C -0.429 175.687 176.117 -0.000 0.000 1.023 157 I CA -0.515 60.795 61.300 0.018 0.000 1.083 157 I CB 1.667 39.670 38.000 0.005 0.000 1.245 157 I HN 0.344 nan 8.210 nan 0.000 0.434 158 K N 5.592 125.986 120.400 -0.010 0.000 2.426 158 K HA 0.719 5.038 4.320 -0.000 0.000 0.251 158 K C -1.643 174.940 176.600 -0.028 0.000 0.941 158 K CA -0.853 55.419 56.287 -0.026 0.000 0.808 158 K CB 3.063 35.536 32.500 -0.044 0.000 1.265 158 K HN 0.251 nan 8.250 nan 0.000 0.432 159 L N 2.879 124.082 121.223 -0.033 0.000 2.362 159 L HA 0.594 4.934 4.340 -0.000 0.000 0.271 159 L C -1.191 175.659 176.870 -0.035 0.000 1.002 159 L CA -0.619 54.206 54.840 -0.026 0.000 0.818 159 L CB 1.731 43.780 42.059 -0.017 0.000 1.298 159 L HN 0.627 nan 8.230 nan 0.000 0.420 160 I N 2.093 122.652 120.570 -0.020 0.000 2.619 160 I HA 0.554 4.723 4.170 -0.000 0.000 0.292 160 I C -0.914 175.214 176.117 0.019 0.000 1.100 160 I CA -0.188 61.107 61.300 -0.008 0.000 1.043 160 I CB 2.293 40.284 38.000 -0.015 0.000 1.239 160 I HN 0.747 nan 8.210 nan 0.000 0.420 161 T N 2.837 117.411 114.554 0.032 0.000 2.887 161 T HA 0.385 4.735 4.350 -0.000 0.000 0.288 161 T C 0.847 175.577 174.700 0.049 0.000 1.021 161 T CA -0.767 61.353 62.100 0.034 0.000 1.000 161 T CB 2.146 71.026 68.868 0.020 0.000 1.034 161 T HN 0.802 nan 8.240 nan 0.000 0.467 162 R N 1.137 121.659 120.500 0.036 0.000 2.096 162 R HA -0.176 4.164 4.340 -0.000 0.000 0.240 162 R C 1.119 177.428 176.300 0.016 0.000 1.139 162 R CA 2.315 58.431 56.100 0.027 0.000 0.952 162 R CB -0.698 29.612 30.300 0.015 0.000 0.854 162 R HN 0.725 nan 8.270 nan 0.000 0.436 163 D N 0.524 120.930 120.400 0.011 0.000 2.103 163 D HA -0.186 4.453 4.640 -0.000 0.000 0.190 163 D C 1.853 178.146 176.300 -0.011 0.000 0.997 163 D CA 2.026 56.026 54.000 -0.001 0.000 0.833 163 D CB -0.519 40.281 40.800 0.000 0.000 0.961 163 D HN 0.475 nan 8.370 nan 0.000 0.447 164 A N 0.328 123.151 122.820 0.005 0.000 1.972 164 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 164 A C 2.415 180.019 177.584 0.035 0.000 1.169 164 A CA 1.862 53.901 52.037 0.005 0.000 0.635 164 A CB -0.427 18.590 19.000 0.029 0.000 0.810 164 A HN 0.173 nan 8.150 nan 0.000 0.446 165 S N -0.672 115.072 115.700 0.073 0.000 2.371 165 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 165 S C 1.216 175.787 174.600 -0.047 0.000 1.029 165 S CA 0.758 59.019 58.200 0.101 0.000 0.978 165 S CB -0.171 63.113 63.200 0.141 0.000 0.833 165 S HN 0.737 nan 8.310 nan 0.000 0.466 166 E N 1.169 121.342 120.200 -0.044 0.000 1.999 166 E HA 0.197 4.547 4.350 -0.000 0.000 0.296 166 E C 0.622 177.199 176.600 -0.039 0.000 1.187 166 E CA 0.015 56.392 56.400 -0.038 0.000 1.229 166 E CB 0.020 29.712 29.700 -0.015 0.000 1.131 166 E HN 0.270 nan 8.360 nan 0.000 0.478 167 R N 1.024 121.497 120.500 -0.045 0.000 2.380 167 R HA -0.100 4.239 4.340 -0.000 0.000 0.030 167 R C 1.424 177.713 176.300 -0.017 0.000 0.818 167 R CA 0.887 56.901 56.100 -0.144 0.000 3.287 167 R CB -0.422 29.666 30.300 -0.353 0.000 0.949 167 R HN 0.236 nan 8.270 nan 0.000 0.552 168 V N 0.808 120.766 119.914 0.074 0.000 2.427 168 V HA -0.034 4.086 4.120 -0.000 0.000 0.248 168 V C 2.165 178.334 176.094 0.124 0.000 1.051 168 V CA 1.841 64.262 62.300 0.202 0.000 1.048 168 V CB -0.595 31.348 31.823 0.200 0.000 0.666 168 V HN 0.281 nan 8.190 nan 0.000 0.456 169 I N -0.435 120.138 120.570 0.005 0.000 2.286 169 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 169 I C 3.013 179.118 176.117 -0.020 0.000 1.104 169 I CA 1.245 62.475 61.300 -0.115 0.000 1.397 169 I CB -0.448 37.406 38.000 -0.244 0.000 1.072 169 I HN 0.143 nan 8.210 nan 0.000 0.417 170 R N 0.156 120.716 120.500 0.100 0.000 2.096 170 R HA -0.258 4.081 4.340 -0.000 0.000 0.240 170 R C 2.432 178.813 176.300 0.134 0.000 1.139 170 R CA 2.184 58.380 56.100 0.161 0.000 0.952 170 R CB -0.741 29.672 30.300 0.189 0.000 0.854 170 R HN 0.355 nan 8.270 nan 0.000 0.436 171 Y N 0.894 121.250 120.300 0.094 0.000 2.224 171 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 171 Y C 2.223 178.172 175.900 0.081 0.000 1.146 171 Y CA 1.380 59.564 58.100 0.140 0.000 1.182 171 Y CB -0.207 38.385 38.460 0.220 0.000 0.983 171 Y HN 0.108 nan 8.280 nan 0.000 0.524 172 A N -0.301 122.566 122.820 0.078 0.000 1.902 172 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 172 A C 2.104 179.587 177.584 -0.169 0.000 1.181 172 A CA 1.635 53.630 52.037 -0.070 0.000 0.623 172 A CB -1.358 17.515 19.000 -0.210 0.000 0.818 172 A HN 0.560 nan 8.150 nan 0.000 0.443 173 F N 0.236 120.057 119.950 -0.216 0.000 2.084 173 F HA -0.152 4.375 4.527 -0.000 0.000 0.296 173 F C 2.578 178.211 175.800 -0.279 0.000 1.111 173 F CA 1.563 59.328 58.000 -0.393 0.000 1.224 173 F CB -0.177 38.202 39.000 -1.036 0.000 0.991 173 F HN 0.253 nan 8.300 nan 0.000 0.471 174 E N -1.067 119.100 120.200 -0.056 0.000 2.265 174 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 174 E C 1.596 178.149 176.600 -0.079 0.000 0.996 174 E CA 1.048 57.446 56.400 -0.003 0.000 0.832 174 E CB -0.297 29.417 29.700 0.023 0.000 0.756 174 E HN 0.557 nan 8.360 nan 0.000 0.491 175 Y N 0.645 120.780 120.300 -0.274 0.000 2.448 175 Y HA 0.093 4.643 4.550 -0.000 0.000 0.289 175 Y C 2.184 178.031 175.900 -0.088 0.000 1.114 175 Y CA 0.774 58.722 58.100 -0.252 0.000 1.235 175 Y CB 0.115 38.371 38.460 -0.339 0.000 1.045 175 Y HN -0.030 nan 8.280 nan 0.000 0.554 176 A N 0.685 123.542 122.820 0.061 0.000 1.898 176 A HA -0.079 4.241 4.320 -0.000 0.000 0.214 176 A C 2.308 179.897 177.584 0.007 0.000 1.183 176 A CA 1.264 53.335 52.037 0.056 0.000 0.622 176 A CB -0.689 18.360 19.000 0.082 0.000 0.824 176 A HN 0.474 nan 8.150 nan 0.000 0.444 177 R N 0.077 120.595 120.500 0.030 0.000 2.094 177 R HA -0.153 4.186 4.340 -0.000 0.000 0.239 177 R C 2.073 178.352 176.300 -0.035 0.000 1.137 177 R CA 1.773 57.890 56.100 0.029 0.000 0.943 177 R CB -0.480 29.869 30.300 0.081 0.000 0.850 177 R HN 0.379 nan 8.270 nan 0.000 0.433 178 A N 1.115 123.876 122.820 -0.097 0.000 2.172 178 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 178 A C 1.863 179.325 177.584 -0.203 0.000 1.154 178 A CA 1.224 53.172 52.037 -0.148 0.000 0.701 178 A CB -0.449 18.440 19.000 -0.184 0.000 0.789 178 A HN 0.655 nan 8.150 nan 0.000 0.465 179 I N -5.890 114.546 120.570 -0.224 0.000 4.081 179 I HA 0.510 4.679 4.170 -0.000 0.000 0.333 179 I C 0.884 176.957 176.117 -0.073 0.000 1.413 179 I CA 0.180 61.374 61.300 -0.176 0.000 1.110 179 I CB -0.004 37.852 38.000 -0.241 0.000 1.082 179 I HN 0.220 nan 8.210 nan 0.000 0.402 180 G N 2.461 111.233 108.800 -0.048 0.000 2.353 180 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.294 180 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.294 180 G C -0.250 174.654 174.900 0.007 0.000 1.077 180 G CA -0.183 44.910 45.100 -0.012 0.000 1.098 180 G HN 0.583 nan 8.290 nan 0.000 0.511 181 R N 0.137 120.649 120.500 0.020 0.000 2.534 181 R HA 0.491 4.831 4.340 -0.000 0.000 0.301 181 R C -1.427 174.904 176.300 0.052 0.000 0.961 181 R CA -1.982 54.142 56.100 0.039 0.000 0.871 181 R CB 1.948 32.281 30.300 0.055 0.000 1.170 181 R HN 0.105 nan 8.270 nan 0.000 0.446 182 P HA -0.101 nan 4.420 nan 0.000 0.214 182 P C -0.561 176.785 177.300 0.076 0.000 1.162 182 P CA 1.203 64.336 63.100 0.056 0.000 0.879 182 P CB 0.328 32.051 31.700 0.038 0.000 0.786 183 R N 0.035 120.574 120.500 0.067 0.000 2.474 183 R HA 0.518 4.858 4.340 -0.000 0.000 0.295 183 R C -0.594 175.746 176.300 0.068 0.000 0.980 183 R CA -0.915 55.228 56.100 0.073 0.000 0.934 183 R CB 1.714 32.042 30.300 0.048 0.000 1.101 183 R HN -0.092 nan 8.270 nan 0.000 0.469 184 V N 2.415 122.364 119.914 0.057 0.000 2.384 184 V HA 0.555 4.675 4.120 -0.000 0.000 0.287 184 V C -0.402 175.683 176.094 -0.015 0.000 1.020 184 V CA -0.649 61.625 62.300 -0.044 0.000 0.850 184 V CB 1.085 32.722 31.823 -0.309 0.000 0.987 184 V HN 0.686 nan 8.190 nan 0.000 0.436 185 I N 6.263 126.848 120.570 0.024 0.000 2.312 185 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 185 I C -0.200 175.958 176.117 0.069 0.000 1.008 185 I CA -0.792 60.552 61.300 0.074 0.000 1.226 185 I CB 1.780 39.868 38.000 0.148 0.000 1.371 185 I HN 0.401 nan 8.210 nan 0.000 0.468 186 V N 7.820 127.791 119.914 0.094 0.000 2.408 186 V HA 0.185 4.305 4.120 -0.000 0.000 0.267 186 V C 0.279 176.524 176.094 0.252 0.000 1.047 186 V CA -0.416 61.988 62.300 0.173 0.000 0.937 186 V CB 1.539 33.454 31.823 0.154 0.000 0.999 186 V HN 0.388 nan 8.190 nan 0.000 0.472 187 V N 6.665 126.708 119.914 0.214 0.000 2.439 187 V HA 0.597 4.716 4.120 -0.000 0.000 0.282 187 V C -0.169 176.015 176.094 0.150 0.000 1.039 187 V CA -0.322 62.046 62.300 0.113 0.000 0.913 187 V CB 1.228 33.040 31.823 -0.018 0.000 0.983 187 V HN 1.188 nan 8.190 nan 0.000 0.460 188 H N 2.729 121.755 119.070 -0.074 0.000 2.960 188 H HA 0.753 5.309 4.556 -0.000 0.000 0.323 188 H C -1.103 174.106 175.328 -0.198 0.000 1.326 188 H CA -1.136 54.873 56.048 -0.065 0.000 1.124 188 H CB 1.480 31.291 29.762 0.082 0.000 1.853 188 H HN 0.335 nan 8.280 nan 0.000 0.536 189 K N 0.345 120.667 120.400 -0.130 0.000 2.185 189 K HA 0.303 4.622 4.320 -0.000 0.000 0.240 189 K C -0.099 176.518 176.600 0.028 0.000 0.983 189 K CA -0.838 55.349 56.287 -0.166 0.000 0.873 189 K CB 1.867 34.329 32.500 -0.062 0.000 1.118 189 K HN 0.746 nan 8.250 nan 0.000 0.441 190 S N 1.142 116.834 115.700 -0.013 0.000 3.959 190 S HA -0.142 4.328 4.470 -0.000 0.000 0.473 190 S C 1.440 176.120 174.600 0.134 0.000 1.041 190 S CA 1.033 59.264 58.200 0.051 0.000 1.364 190 S CB -0.534 62.681 63.200 0.025 0.000 0.851 190 S HN 0.642 nan 8.310 nan 0.000 0.543 191 T N 4.394 119.079 114.554 0.218 0.000 2.803 191 T HA -0.149 4.201 4.350 -0.000 0.000 0.269 191 T C 1.487 176.242 174.700 0.092 0.000 1.052 191 T CA 1.695 63.898 62.100 0.172 0.000 1.136 191 T CB -0.208 68.735 68.868 0.126 0.000 0.864 191 T HN 0.650 nan 8.240 nan 0.000 0.467 192 I N 0.124 120.739 120.570 0.075 0.000 3.030 192 I HA 0.193 4.363 4.170 -0.000 0.000 0.270 192 I C 2.076 178.219 176.117 0.044 0.000 1.211 192 I CA 0.810 62.141 61.300 0.051 0.000 1.479 192 I CB -0.065 37.960 38.000 0.041 0.000 1.105 192 I HN 0.177 nan 8.210 nan 0.000 0.447 193 Q N 1.274 121.103 119.800 0.048 0.000 2.356 193 Q HA 0.208 4.548 4.340 -0.000 0.000 0.205 193 Q C -0.301 175.726 176.000 0.044 0.000 0.901 193 Q CA 0.206 56.032 55.803 0.039 0.000 0.938 193 Q CB 0.503 29.260 28.738 0.032 0.000 1.081 193 Q HN 0.424 nan 8.270 nan 0.000 0.517 194 R N 1.234 121.769 120.500 0.058 0.000 2.521 194 R HA 0.225 4.565 4.340 -0.000 0.000 0.295 194 R C 0.897 177.236 176.300 0.064 0.000 1.183 194 R CA -0.216 55.921 56.100 0.060 0.000 0.957 194 R CB 0.048 30.392 30.300 0.074 0.000 1.171 194 R HN 0.037 nan 8.270 nan 0.000 0.494 195 L N -0.682 120.569 121.223 0.048 0.000 2.622 195 L HA 0.207 4.547 4.340 -0.000 0.000 0.233 195 L C 1.285 178.186 176.870 0.051 0.000 1.156 195 L CA 1.205 56.072 54.840 0.045 0.000 0.866 195 L CB -0.164 41.915 42.059 0.034 0.000 0.980 195 L HN 0.557 nan 8.230 nan 0.000 0.448 196 A N 0.407 123.258 122.820 0.053 0.000 1.930 196 A HA -0.105 4.214 4.320 -0.000 0.000 0.215 196 A C 1.904 179.539 177.584 0.085 0.000 1.176 196 A CA 1.270 53.338 52.037 0.052 0.000 0.632 196 A CB -0.276 18.737 19.000 0.023 0.000 0.819 196 A HN 0.499 nan 8.150 nan 0.000 0.445 197 D N -0.317 120.147 120.400 0.106 0.000 2.234 197 D HA -0.040 4.600 4.640 -0.000 0.000 0.205 197 D C 2.021 178.390 176.300 0.114 0.000 0.962 197 D CA 1.110 55.203 54.000 0.155 0.000 0.855 197 D CB -0.240 40.696 40.800 0.226 0.000 0.951 197 D HN 0.448 nan 8.370 nan 0.000 0.500 198 G N 1.727 110.573 108.800 0.075 0.000 2.442 198 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 198 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 198 G C 1.690 176.619 174.900 0.048 0.000 1.141 198 G CA 0.304 45.427 45.100 0.038 0.000 0.763 198 G HN 0.273 nan 8.290 nan 0.000 0.554 199 L N -1.369 119.902 121.223 0.079 0.000 2.072 199 L HA 0.193 4.533 4.340 -0.000 0.000 0.205 199 L C 2.508 179.444 176.870 0.110 0.000 1.079 199 L CA 1.138 56.025 54.840 0.078 0.000 0.752 199 L CB -0.224 41.883 42.059 0.080 0.000 0.906 199 L HN 0.176 nan 8.230 nan 0.000 0.436 200 F N -0.316 119.629 119.950 -0.009 0.000 2.134 200 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 200 F C 2.133 177.918 175.800 -0.024 0.000 1.097 200 F CA 1.832 59.828 58.000 -0.007 0.000 1.264 200 F CB -0.246 38.761 39.000 0.012 0.000 1.001 200 F HN -0.146 nan 8.300 nan 0.000 0.479 201 V N 0.491 120.445 119.914 0.067 0.000 2.358 201 V HA -0.294 3.825 4.120 -0.000 0.000 0.246 201 V C 2.130 178.181 176.094 -0.070 0.000 1.047 201 V CA 1.992 64.254 62.300 -0.065 0.000 1.035 201 V CB -0.735 30.985 31.823 -0.172 0.000 0.658 201 V HN 0.321 nan 8.190 nan 0.000 0.452 202 N N 0.156 118.833 118.700 -0.039 0.000 2.120 202 N HA -0.133 4.607 4.740 -0.000 0.000 0.188 202 N C 1.722 177.209 175.510 -0.038 0.000 1.024 202 N CA 1.259 54.292 53.050 -0.027 0.000 0.852 202 N CB -0.569 37.912 38.487 -0.009 0.000 1.003 202 N HN 0.324 nan 8.380 nan 0.000 0.424 203 V N 1.181 121.053 119.914 -0.070 0.000 2.490 203 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 203 V C 2.220 178.268 176.094 -0.077 0.000 1.061 203 V CA 1.712 63.962 62.300 -0.083 0.000 1.064 203 V CB -0.773 30.970 31.823 -0.133 0.000 0.670 203 V HN 0.316 nan 8.190 nan 0.000 0.461 204 A N -0.693 122.051 122.820 -0.126 0.000 1.968 204 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 204 A C 2.262 179.896 177.584 0.083 0.000 1.169 204 A CA 1.368 53.378 52.037 -0.046 0.000 0.638 204 A CB -0.288 18.625 19.000 -0.145 0.000 0.812 204 A HN 0.517 nan 8.150 nan 0.000 0.446 205 K N -0.685 119.732 120.400 0.030 0.000 2.155 205 K HA -0.088 4.231 4.320 -0.000 0.000 0.203 205 K C 1.923 178.543 176.600 0.033 0.000 1.052 205 K CA 1.238 57.550 56.287 0.041 0.000 0.948 205 K CB 0.000 32.510 32.500 0.016 0.000 0.728 205 K HN 0.411 nan 8.250 nan 0.000 0.448 206 E N 1.058 121.272 120.200 0.024 0.000 2.106 206 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 206 E C 1.489 178.105 176.600 0.027 0.000 0.984 206 E CA 0.902 57.312 56.400 0.017 0.000 0.806 206 E CB 0.094 29.800 29.700 0.010 0.000 0.750 206 E HN 0.187 nan 8.360 nan 0.000 0.458 207 L N -0.375 120.887 121.223 0.066 0.000 2.509 207 L HA 0.082 4.422 4.340 -0.000 0.000 0.222 207 L C 2.247 179.091 176.870 -0.043 0.000 1.123 207 L CA 0.362 55.255 54.840 0.088 0.000 0.856 207 L CB -0.172 42.020 42.059 0.222 0.000 0.985 207 L HN 0.098 nan 8.230 nan 0.000 0.456 208 S N 1.173 116.854 115.700 -0.031 0.000 2.383 208 S HA -0.198 4.271 4.470 -0.000 0.000 0.229 208 S C 2.032 176.562 174.600 -0.116 0.000 1.030 208 S CA 1.653 59.793 58.200 -0.100 0.000 1.002 208 S CB 0.009 63.232 63.200 0.039 0.000 0.829 208 S HN 0.548 nan 8.310 nan 0.000 0.467 209 K N 0.412 120.768 120.400 -0.072 0.000 2.228 209 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 209 K C 1.299 177.819 176.600 -0.133 0.000 1.051 209 K CA 1.124 57.364 56.287 -0.078 0.000 0.960 209 K CB -0.308 32.160 32.500 -0.053 0.000 0.743 209 K HN 0.436 nan 8.250 nan 0.000 0.458 210 E N 0.226 120.318 120.200 -0.179 0.000 2.511 210 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 210 E C -0.641 175.549 176.600 -0.682 0.000 1.066 210 E CA 0.340 56.510 56.400 -0.384 0.000 0.871 210 E CB -0.015 29.435 29.700 -0.416 0.000 0.863 210 E HN 0.373 nan 8.360 nan 0.000 0.520 211 Y N -0.700 119.421 120.300 -0.298 0.000 2.592 211 Y HA 0.232 4.782 4.550 -0.000 0.000 0.354 211 Y C -2.135 173.637 175.900 -0.214 0.000 1.063 211 Y CA -2.138 55.780 58.100 -0.305 0.000 1.205 211 Y CB 1.244 39.362 38.460 -0.570 0.000 1.106 211 Y HN 0.013 nan 8.280 nan 0.000 0.649 212 P HA -0.090 nan 4.420 nan 0.000 0.222 212 P C 1.087 178.391 177.300 0.006 0.000 1.153 212 P CA 1.272 64.355 63.100 -0.028 0.000 0.798 212 P CB 0.401 32.074 31.700 -0.045 0.000 0.796 213 D N -1.311 119.102 120.400 0.022 0.000 2.348 213 D HA -0.064 4.576 4.640 -0.000 0.000 0.216 213 D C 0.299 176.639 176.300 0.067 0.000 0.970 213 D CA 0.734 54.758 54.000 0.040 0.000 0.889 213 D CB -0.167 40.658 40.800 0.043 0.000 0.912 213 D HN 0.097 nan 8.370 nan 0.000 0.524 214 L N 1.024 122.301 121.223 0.089 0.000 2.329 214 L HA 0.317 4.657 4.340 -0.000 0.000 0.279 214 L C -0.121 176.829 176.870 0.133 0.000 1.014 214 L CA -0.676 54.247 54.840 0.138 0.000 0.814 214 L CB 1.893 44.094 42.059 0.237 0.000 1.257 214 L HN -0.249 nan 8.230 nan 0.000 0.424 215 T N 4.052 118.685 114.554 0.131 0.000 2.743 215 T HA 0.396 4.746 4.350 -0.000 0.000 0.293 215 T C -0.191 174.603 174.700 0.158 0.000 0.945 215 T CA -0.288 61.881 62.100 0.115 0.000 1.030 215 T CB 0.655 69.567 68.868 0.074 0.000 0.912 215 T HN 0.299 nan 8.240 nan 0.000 0.483 216 L N 4.528 125.855 121.223 0.173 0.000 2.260 216 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 216 L C -0.075 176.860 176.870 0.108 0.000 1.057 216 L CA 0.059 55.007 54.840 0.180 0.000 0.811 216 L CB 0.198 42.399 42.059 0.237 0.000 1.184 216 L HN 0.580 nan 8.230 nan 0.000 0.429 217 E N 2.556 122.809 120.200 0.088 0.000 2.221 217 E HA 0.602 4.952 4.350 -0.000 0.000 0.268 217 E C -0.737 175.919 176.600 0.094 0.000 0.933 217 E CA -0.763 55.685 56.400 0.079 0.000 0.809 217 E CB 1.694 31.434 29.700 0.067 0.000 1.190 217 E HN 0.663 nan 8.360 nan 0.000 0.406 218 T N -0.893 113.726 114.554 0.109 0.000 2.863 218 T HA 0.590 4.939 4.350 -0.000 0.000 0.285 218 T C -0.453 174.363 174.700 0.193 0.000 1.009 218 T CA -0.869 61.331 62.100 0.167 0.000 0.989 218 T CB 1.894 70.848 68.868 0.144 0.000 1.004 218 T HN 0.455 nan 8.240 nan 0.000 0.455 219 E N 1.733 122.062 120.200 0.213 0.000 2.308 219 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 219 E C -0.800 175.704 176.600 -0.159 0.000 0.890 219 E CA -0.843 55.602 56.400 0.073 0.000 0.754 219 E CB 1.819 31.568 29.700 0.083 0.000 1.207 219 E HN 0.659 nan 8.360 nan 0.000 0.426 220 L N 5.495 126.564 121.223 -0.257 0.000 2.499 220 L HA 0.072 4.412 4.340 -0.000 0.000 0.273 220 L C 1.805 178.496 176.870 -0.298 0.000 1.195 220 L CA 0.369 54.963 54.840 -0.410 0.000 0.882 220 L CB 0.380 42.290 42.059 -0.248 0.000 1.133 220 L HN 0.821 nan 8.230 nan 0.000 0.483 221 I N 1.893 122.231 120.570 -0.387 0.000 2.248 221 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 221 I C 1.554 177.531 176.117 -0.233 0.000 1.107 221 I CA 1.665 62.761 61.300 -0.340 0.000 1.373 221 I CB 0.177 37.855 38.000 -0.537 0.000 1.055 221 I HN 0.777 nan 8.210 nan 0.000 0.418 222 D N 1.135 121.411 120.400 -0.205 0.000 2.103 222 D HA -0.233 4.407 4.640 -0.000 0.000 0.190 222 D C 1.871 178.113 176.300 -0.096 0.000 0.997 222 D CA 1.606 55.527 54.000 -0.132 0.000 0.833 222 D CB -0.518 40.218 40.800 -0.107 0.000 0.961 222 D HN 0.397 nan 8.370 nan 0.000 0.447 223 N N 0.105 118.754 118.700 -0.086 0.000 2.142 223 N HA -0.061 4.679 4.740 -0.000 0.000 0.186 223 N C 1.837 177.337 175.510 -0.017 0.000 1.023 223 N CA 0.713 53.740 53.050 -0.037 0.000 0.852 223 N CB -0.391 38.085 38.487 -0.019 0.000 0.998 223 N HN 0.047 nan 8.380 nan 0.000 0.424 224 S N 0.746 116.415 115.700 -0.052 0.000 2.365 224 S HA -0.128 4.341 4.470 -0.000 0.000 0.225 224 S C 2.225 176.747 174.600 -0.129 0.000 1.039 224 S CA 1.461 59.614 58.200 -0.078 0.000 1.033 224 S CB -0.483 62.625 63.200 -0.154 0.000 0.887 224 S HN 0.399 nan 8.310 nan 0.000 0.447 225 V N 0.783 120.623 119.914 -0.123 0.000 2.548 225 V HA 0.053 4.173 4.120 -0.000 0.000 0.249 225 V C 1.796 177.849 176.094 -0.068 0.000 1.055 225 V CA 1.162 63.392 62.300 -0.117 0.000 1.065 225 V CB -0.613 31.144 31.823 -0.111 0.000 0.681 225 V HN 0.484 nan 8.190 nan 0.000 0.462 226 L N -0.184 121.016 121.223 -0.039 0.000 2.017 226 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 226 L C 2.822 179.706 176.870 0.023 0.000 1.073 226 L CA 2.347 57.183 54.840 -0.008 0.000 0.745 226 L CB -0.360 41.697 42.059 -0.003 0.000 0.894 226 L HN 0.387 nan 8.230 nan 0.000 0.432 227 K N -0.832 119.602 120.400 0.056 0.000 1.984 227 K HA -0.127 4.193 4.320 -0.000 0.000 0.209 227 K C 1.903 178.591 176.600 0.147 0.000 1.046 227 K CA 1.390 57.760 56.287 0.138 0.000 0.934 227 K CB -0.284 32.377 32.500 0.268 0.000 0.717 227 K HN 0.166 nan 8.250 nan 0.000 0.438 228 V N 1.464 121.416 119.914 0.063 0.000 2.380 228 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 228 V C 2.286 178.356 176.094 -0.039 0.000 1.063 228 V CA 1.550 63.827 62.300 -0.038 0.000 1.055 228 V CB -0.412 31.228 31.823 -0.304 0.000 0.657 228 V HN 0.104 nan 8.190 nan 0.000 0.455 229 V N 0.724 120.608 119.914 -0.049 0.000 2.488 229 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 229 V C 2.694 178.840 176.094 0.088 0.000 1.046 229 V CA 2.173 64.446 62.300 -0.045 0.000 1.053 229 V CB -0.796 31.003 31.823 -0.041 0.000 0.679 229 V HN 0.818 nan 8.190 nan 0.000 0.458 230 T N -1.670 112.933 114.554 0.082 0.000 2.951 230 T HA -0.070 4.279 4.350 -0.000 0.000 0.268 230 T C 0.939 175.706 174.700 0.113 0.000 1.073 230 T CA 1.356 63.516 62.100 0.099 0.000 1.134 230 T CB -0.172 68.736 68.868 0.067 0.000 0.884 230 T HN 0.417 nan 8.240 nan 0.000 0.479 231 N N 0.964 119.732 118.700 0.113 0.000 2.976 231 N HA 0.311 5.051 4.740 -0.000 0.000 0.220 231 N C -2.855 172.735 175.510 0.134 0.000 1.428 231 N CA -1.619 51.499 53.050 0.114 0.000 0.748 231 N CB 1.439 39.977 38.487 0.084 0.000 1.484 231 N HN -0.150 nan 8.380 nan 0.000 0.578 232 P HA -0.118 nan 4.420 nan 0.000 0.219 232 P C 1.189 178.577 177.300 0.146 0.000 1.146 232 P CA 1.138 64.302 63.100 0.107 0.000 0.808 232 P CB 0.223 31.950 31.700 0.045 0.000 0.779 233 S N -0.142 115.624 115.700 0.111 0.000 2.423 233 S HA -0.085 4.385 4.470 -0.000 0.000 0.231 233 S C 2.037 176.679 174.600 0.069 0.000 1.014 233 S CA 0.941 59.191 58.200 0.085 0.000 0.965 233 S CB -1.445 61.791 63.200 0.060 0.000 0.785 233 S HN 0.133 nan 8.310 nan 0.000 0.495 234 A N -0.164 122.690 122.820 0.057 0.000 2.272 234 A HA 0.085 4.405 4.320 -0.000 0.000 0.213 234 A C 1.155 178.607 177.584 -0.220 0.000 1.183 234 A CA 0.802 52.794 52.037 -0.076 0.000 0.719 234 A CB -0.767 18.164 19.000 -0.116 0.000 0.771 234 A HN 0.708 nan 8.150 nan 0.000 0.484 235 Y N -1.511 118.797 120.300 0.012 0.000 2.641 235 Y HA 0.087 4.637 4.550 -0.000 0.000 0.248 235 Y C 2.192 178.103 175.900 0.019 0.000 1.170 235 Y CA 0.453 58.560 58.100 0.012 0.000 1.201 235 Y CB 0.207 38.668 38.460 0.002 0.000 1.232 235 Y HN 0.352 nan 8.280 nan 0.000 0.537 236 T N -2.931 111.697 114.554 0.123 0.000 3.160 236 T HA -0.092 4.258 4.350 -0.000 0.000 0.257 236 T C 0.886 175.628 174.700 0.070 0.000 1.147 236 T CA 0.970 63.126 62.100 0.094 0.000 1.064 236 T CB -0.176 68.736 68.868 0.073 0.000 0.949 236 T HN 0.378 nan 8.240 nan 0.000 0.526 237 D N 0.653 121.085 120.400 0.052 0.000 2.424 237 D HA 0.442 5.081 4.640 -0.000 0.000 0.220 237 D C 0.298 176.629 176.300 0.052 0.000 1.150 237 D CA -0.426 53.598 54.000 0.039 0.000 0.831 237 D CB 0.196 41.003 40.800 0.013 0.000 0.981 237 D HN 0.538 nan 8.370 nan 0.000 0.500 238 A N -0.181 122.690 122.820 0.085 0.000 2.515 238 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 238 A C -1.281 176.374 177.584 0.117 0.000 1.094 238 A CA -0.730 51.368 52.037 0.101 0.000 0.718 238 A CB 2.353 21.430 19.000 0.128 0.000 1.307 238 A HN 0.023 nan 8.150 nan 0.000 0.408 239 V N 1.796 121.766 119.914 0.094 0.000 2.378 239 V HA 0.454 4.574 4.120 -0.000 0.000 0.288 239 V C -0.033 176.085 176.094 0.040 0.000 1.016 239 V CA -0.377 61.971 62.300 0.080 0.000 0.840 239 V CB 1.637 33.515 31.823 0.092 0.000 0.994 239 V HN 0.904 nan 8.190 nan 0.000 0.431 240 S N 4.296 120.017 115.700 0.036 0.000 2.525 240 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 240 S C -0.189 174.414 174.600 0.006 0.000 1.234 240 S CA -0.622 57.592 58.200 0.022 0.000 1.058 240 S CB 1.641 64.841 63.200 0.000 0.000 0.983 240 S HN 0.634 nan 8.310 nan 0.000 0.495 241 V N -0.096 119.837 119.914 0.031 0.000 2.815 241 V HA 0.914 5.034 4.120 -0.000 0.000 0.314 241 V C 0.051 176.249 176.094 0.173 0.000 1.064 241 V CA -1.148 61.205 62.300 0.089 0.000 0.952 241 V CB 0.572 32.458 31.823 0.104 0.000 1.020 241 V HN 1.158 nan 8.190 nan 0.000 0.439 242 C N 0.852 120.231 119.300 0.131 0.000 3.241 242 C HA 0.888 5.348 4.460 -0.000 0.000 0.312 242 C C -2.992 171.822 174.990 -0.292 0.000 1.350 242 C CA -1.757 57.264 59.018 0.005 0.000 1.415 242 C CB 1.424 29.197 27.740 0.055 0.000 1.770 242 C HN 0.721 nan 8.230 nan 0.000 0.466 243 P HA 0.198 nan 4.420 nan 0.000 0.273 243 P C 0.852 177.878 177.300 -0.456 0.000 1.250 243 P CA -0.106 62.541 63.100 -0.755 0.000 0.793 243 P CB 0.483 31.686 31.700 -0.829 0.000 1.011 244 N N 0.487 118.937 118.700 -0.416 0.000 2.205 244 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 244 N C 1.527 176.756 175.510 -0.469 0.000 1.015 244 N CA 0.961 53.750 53.050 -0.436 0.000 0.862 244 N CB -0.220 37.975 38.487 -0.486 0.000 0.986 244 N HN 0.176 nan 8.380 nan 0.000 0.429 245 L N 0.617 121.496 121.223 -0.574 0.000 2.013 245 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 245 L C 1.320 177.869 176.870 -0.535 0.000 1.073 245 L CA 1.778 56.230 54.840 -0.646 0.000 0.753 245 L CB -0.593 40.883 42.059 -0.971 0.000 0.890 245 L HN 0.273 nan 8.230 nan 0.000 0.432 246 Y N -1.715 118.492 120.300 -0.156 0.000 2.457 246 Y HA 0.344 4.894 4.550 -0.000 0.000 0.263 246 Y C 2.162 177.989 175.900 -0.121 0.000 1.164 246 Y CA 0.074 58.100 58.100 -0.124 0.000 1.274 246 Y CB -1.213 37.173 38.460 -0.123 0.000 1.097 246 Y HN 0.076 nan 8.280 nan 0.000 0.523 247 G N 0.604 109.362 108.800 -0.070 0.000 2.459 247 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 247 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 247 G C 1.403 176.275 174.900 -0.048 0.000 1.183 247 G CA 1.340 46.396 45.100 -0.074 0.000 0.776 247 G HN 0.234 nan 8.290 nan 0.000 0.552 248 D N 0.693 121.068 120.400 -0.042 0.000 2.127 248 D HA -0.132 4.507 4.640 -0.000 0.000 0.190 248 D C 2.609 178.904 176.300 -0.009 0.000 1.000 248 D CA 0.965 54.962 54.000 -0.005 0.000 0.839 248 D CB -0.291 40.523 40.800 0.024 0.000 0.955 248 D HN 0.372 nan 8.370 nan 0.000 0.446 249 I N 0.566 121.135 120.570 -0.001 0.000 2.127 249 I HA -0.259 3.910 4.170 -0.000 0.000 0.241 249 I C 2.600 178.703 176.117 -0.023 0.000 1.075 249 I CA 0.726 62.025 61.300 -0.003 0.000 1.334 249 I CB -0.256 37.754 38.000 0.017 0.000 1.040 249 I HN 0.014 nan 8.210 nan 0.000 0.405 250 L N 0.460 121.669 121.223 -0.024 0.000 1.994 250 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 250 L C 2.920 179.751 176.870 -0.064 0.000 1.071 250 L CA 1.933 56.739 54.840 -0.056 0.000 0.745 250 L CB -0.854 41.171 42.059 -0.056 0.000 0.892 250 L HN 0.405 nan 8.230 nan 0.000 0.431 251 S N -0.691 114.978 115.700 -0.052 0.000 2.370 251 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 251 S C 1.505 176.077 174.600 -0.046 0.000 1.033 251 S CA 1.718 59.886 58.200 -0.053 0.000 1.011 251 S CB -0.537 62.633 63.200 -0.050 0.000 0.852 251 S HN 0.361 nan 8.310 nan 0.000 0.457 252 D N 1.284 121.662 120.400 -0.037 0.000 2.178 252 D HA 0.077 4.717 4.640 -0.000 0.000 0.202 252 D C 1.824 178.099 176.300 -0.043 0.000 0.974 252 D CA 0.679 54.661 54.000 -0.030 0.000 0.841 252 D CB -0.312 40.476 40.800 -0.019 0.000 0.953 252 D HN 0.410 nan 8.370 nan 0.000 0.478 253 L N 0.321 121.509 121.223 -0.059 0.000 2.093 253 L HA -0.144 4.195 4.340 -0.000 0.000 0.208 253 L C 1.615 178.416 176.870 -0.115 0.000 1.085 253 L CA 1.117 55.906 54.840 -0.085 0.000 0.755 253 L CB -0.069 41.933 42.059 -0.095 0.000 0.904 253 L HN -0.034 nan 8.230 nan 0.000 0.435 254 N N -0.323 118.315 118.700 -0.103 0.000 2.106 254 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 254 N C 1.899 177.362 175.510 -0.079 0.000 1.029 254 N CA 1.687 54.673 53.050 -0.106 0.000 0.848 254 N CB -0.439 37.995 38.487 -0.087 0.000 1.007 254 N HN 0.258 nan 8.380 nan 0.000 0.423 255 S N -0.115 115.556 115.700 -0.049 0.000 2.442 255 S HA -0.051 4.419 4.470 -0.000 0.000 0.236 255 S C 1.925 176.514 174.600 -0.019 0.000 1.007 255 S CA 1.078 59.266 58.200 -0.020 0.000 0.965 255 S CB -0.508 62.689 63.200 -0.004 0.000 0.773 255 S HN 0.556 nan 8.310 nan 0.000 0.504 256 G N 1.016 109.789 108.800 -0.046 0.000 2.464 256 G HA2 0.021 3.981 3.960 -0.000 0.000 0.217 256 G HA3 0.021 3.981 3.960 -0.000 0.000 0.217 256 G C 1.266 176.120 174.900 -0.077 0.000 1.138 256 G CA 0.141 45.218 45.100 -0.038 0.000 0.793 256 G HN 0.417 nan 8.290 nan 0.000 0.539 257 L N 1.313 122.425 121.223 -0.185 0.000 2.068 257 L HA -0.042 4.297 4.340 -0.000 0.000 0.204 257 L C 3.299 180.123 176.870 -0.076 0.000 1.076 257 L CA 1.472 56.102 54.840 -0.350 0.000 0.753 257 L CB -0.341 41.472 42.059 -0.410 0.000 0.910 257 L HN 0.398 nan 8.230 nan 0.000 0.439 258 S N -0.496 115.186 115.700 -0.030 0.000 2.387 258 S HA -0.008 4.462 4.470 -0.000 0.000 0.226 258 S C 1.667 176.302 174.600 0.058 0.000 1.026 258 S CA 0.800 59.018 58.200 0.031 0.000 0.972 258 S CB 0.096 63.315 63.200 0.032 0.000 0.814 258 S HN 0.359 nan 8.310 nan 0.000 0.477 259 A N -0.314 122.541 122.820 0.058 0.000 2.027 259 A HA 0.664 4.984 4.320 -0.000 0.000 0.196 259 A C 1.579 179.205 177.584 0.071 0.000 1.573 259 A CA 0.547 52.632 52.037 0.080 0.000 1.097 259 A CB -0.223 18.841 19.000 0.106 0.000 1.196 259 A HN 1.547 nan 8.150 nan 0.000 0.462 260 G N -0.391 108.446 108.800 0.061 0.000 2.141 260 G HA2 0.083 4.043 3.960 -0.000 0.000 0.242 260 G HA3 0.083 4.043 3.960 -0.000 0.000 0.242 260 G C 0.250 175.178 174.900 0.048 0.000 0.982 260 G CA 0.845 45.980 45.100 0.058 0.000 0.662 260 G HN 2.249 nan 8.290 nan 0.000 0.527 261 S N -2.152 113.577 115.700 0.047 0.000 2.656 261 S HA 0.554 5.024 4.470 -0.000 0.000 0.265 261 S C 0.105 174.734 174.600 0.048 0.000 1.110 261 S CA -0.360 57.866 58.200 0.043 0.000 0.821 261 S CB 0.297 63.525 63.200 0.046 0.000 1.099 261 S HN 0.658 nan 8.310 nan 0.000 0.471 262 L N 1.554 122.808 121.223 0.052 0.000 2.627 262 L HA 0.284 4.624 4.340 -0.000 0.000 0.233 262 L C 2.336 179.273 176.870 0.111 0.000 1.144 262 L CA 1.506 56.385 54.840 0.065 0.000 0.892 262 L CB -2.040 40.054 42.059 0.058 0.000 1.039 262 L HN 1.034 nan 8.230 nan 0.000 0.442 263 G N 0.359 109.216 108.800 0.096 0.000 2.442 263 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 263 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 263 G C 1.315 176.289 174.900 0.123 0.000 1.141 263 G CA 0.342 45.495 45.100 0.088 0.000 0.763 263 G HN 0.433 nan 8.290 nan 0.000 0.554 264 L N 1.056 122.343 121.223 0.106 0.000 2.965 264 L HA 0.273 4.612 4.340 -0.000 0.000 0.254 264 L C -0.194 176.731 176.870 0.092 0.000 1.220 264 L CA -0.255 54.645 54.840 0.099 0.000 1.023 264 L CB 0.558 42.681 42.059 0.108 0.000 1.355 264 L HN -0.084 nan 8.230 nan 0.000 0.545 265 T N 2.091 116.695 114.554 0.085 0.000 2.758 265 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 265 T C -2.486 172.224 174.700 0.017 0.000 0.981 265 T CA -1.302 60.825 62.100 0.046 0.000 0.965 265 T CB 1.783 70.668 68.868 0.028 0.000 0.927 265 T HN -0.091 nan 8.240 nan 0.000 0.448 266 P HA 0.528 nan 4.420 nan 0.000 0.284 266 P C -0.960 176.337 177.300 -0.006 0.000 1.258 266 P CA -0.669 62.442 63.100 0.018 0.000 0.824 266 P CB 1.036 32.773 31.700 0.062 0.000 1.038 267 S N 0.090 115.774 115.700 -0.027 0.000 2.556 267 S HA 0.840 5.310 4.470 -0.000 0.000 0.271 267 S C -1.587 172.932 174.600 -0.134 0.000 1.135 267 S CA -0.853 57.299 58.200 -0.080 0.000 0.858 267 S CB 1.448 64.582 63.200 -0.109 0.000 1.114 267 S HN 0.558 nan 8.310 nan 0.000 0.468 268 A N 2.248 124.922 122.820 -0.243 0.000 2.371 268 A HA 0.769 5.089 4.320 -0.000 0.000 0.311 268 A C -0.892 176.359 177.584 -0.555 0.000 1.068 268 A CA -0.874 50.850 52.037 -0.523 0.000 0.744 268 A CB 1.069 19.795 19.000 -0.457 0.000 1.239 268 A HN 0.800 nan 8.150 nan 0.000 0.435 269 N N 2.133 120.425 118.700 -0.680 0.000 2.564 269 N HA 0.364 5.104 4.740 -0.000 0.000 0.248 269 N C -1.396 173.728 175.510 -0.644 0.000 0.986 269 N CA -0.176 52.547 53.050 -0.544 0.000 0.921 269 N CB 1.359 39.623 38.487 -0.371 0.000 1.136 269 N HN 0.483 nan 8.380 nan 0.000 0.509 270 I N 1.401 121.521 120.570 -0.750 0.000 2.342 270 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 270 I C 1.174 176.737 176.117 -0.924 0.000 1.010 270 I CA -0.233 60.578 61.300 -0.815 0.000 1.308 270 I CB 1.328 38.738 38.000 -0.983 0.000 1.400 270 I HN 0.352 nan 8.210 nan 0.000 0.488 271 G N 3.365 111.864 108.800 -0.502 0.000 2.735 271 G HA2 0.256 4.215 3.960 -0.000 0.000 0.301 271 G HA3 0.256 4.215 3.960 -0.000 0.000 0.301 271 G C 0.680 175.620 174.900 0.067 0.000 1.279 271 G CA -0.271 44.684 45.100 -0.242 0.000 1.019 271 G HN 0.606 nan 8.290 nan 0.000 0.497 272 H N -0.362 118.902 119.070 0.324 0.000 2.422 272 H HA -0.114 4.442 4.556 -0.000 0.000 0.298 272 H C 1.978 177.447 175.328 0.234 0.000 1.098 272 H CA 2.004 58.246 56.048 0.324 0.000 1.315 272 H CB 0.461 30.367 29.762 0.240 0.000 1.382 272 H HN 0.658 nan 8.280 nan 0.000 0.523 273 K N -0.575 120.010 120.400 0.308 0.000 2.485 273 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 273 K C 0.498 177.234 176.600 0.227 0.000 1.344 273 K CA -0.131 56.305 56.287 0.248 0.000 0.948 273 K CB 0.478 33.100 32.500 0.204 0.000 1.454 273 K HN -0.139 nan 8.250 nan 0.000 0.502 274 I N 2.200 122.870 120.570 0.168 0.000 2.662 274 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 274 I C -0.446 175.677 176.117 0.009 0.000 1.046 274 I CA -0.040 61.311 61.300 0.085 0.000 1.361 274 I CB 1.702 39.693 38.000 -0.015 0.000 1.429 274 I HN 0.119 nan 8.210 nan 0.000 0.558 275 S N 4.876 120.557 115.700 -0.033 0.000 2.649 275 S HA 0.603 5.073 4.470 -0.000 0.000 0.274 275 S C -0.708 173.746 174.600 -0.244 0.000 1.176 275 S CA -0.533 57.528 58.200 -0.232 0.000 0.988 275 S CB 0.984 63.984 63.200 -0.334 0.000 1.071 275 S HN 0.314 nan 8.310 nan 0.000 0.478 276 I N 3.165 123.464 120.570 -0.451 0.000 2.441 276 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 276 I C -1.242 174.556 176.117 -0.533 0.000 0.994 276 I CA -0.625 60.490 61.300 -0.307 0.000 1.144 276 I CB 1.325 39.189 38.000 -0.228 0.000 1.314 276 I HN 0.501 nan 8.210 nan 0.000 0.445 277 F N 4.092 123.925 119.950 -0.195 0.000 2.507 277 F HA 0.485 5.011 4.527 -0.000 0.000 0.325 277 F C -0.014 175.672 175.800 -0.189 0.000 1.116 277 F CA -0.546 57.347 58.000 -0.178 0.000 0.930 277 F CB 1.769 40.676 39.000 -0.155 0.000 1.146 277 F HN 0.461 nan 8.300 nan 0.000 0.447 278 E N 1.517 121.694 120.200 -0.037 0.000 2.392 278 E HA 0.794 5.144 4.350 -0.000 0.000 0.279 278 E C -1.670 174.855 176.600 -0.124 0.000 0.964 278 E CA -1.455 54.882 56.400 -0.105 0.000 0.777 278 E CB 1.805 31.424 29.700 -0.134 0.000 1.249 278 E HN 0.588 nan 8.360 nan 0.000 0.449 279 A N 0.847 123.551 122.820 -0.194 0.000 2.287 279 A HA 0.476 4.795 4.320 -0.000 0.000 0.273 279 A C 0.863 178.241 177.584 -0.342 0.000 1.091 279 A CA -0.101 51.760 52.037 -0.294 0.000 0.817 279 A CB 0.785 19.483 19.000 -0.502 0.000 1.069 279 A HN 1.002 nan 8.150 nan 0.000 0.492 280 V N -1.193 118.542 119.914 -0.299 0.000 3.528 280 V HA 0.209 4.329 4.120 -0.000 0.000 0.294 280 V C 0.625 176.634 176.094 -0.141 0.000 1.404 280 V CA 0.712 62.901 62.300 -0.185 0.000 1.065 280 V CB -2.034 29.733 31.823 -0.094 0.000 0.904 280 V HN 0.963 nan 8.190 nan 0.000 0.435 281 H N 0.617 119.673 119.070 -0.023 0.000 2.639 281 H HA 0.723 5.278 4.556 -0.000 0.000 0.373 281 H C 0.785 176.099 175.328 -0.024 0.000 1.372 281 H CA -0.017 56.018 56.048 -0.022 0.000 1.448 281 H CB -0.061 29.688 29.762 -0.022 0.000 1.544 281 H HN 0.268 nan 8.280 nan 0.000 0.615 282 G N -0.818 108.111 108.800 0.216 0.000 2.543 282 G HA2 0.253 4.213 3.960 -0.000 0.000 0.290 282 G HA3 0.253 4.213 3.960 -0.000 0.000 0.290 282 G C 0.523 175.510 174.900 0.144 0.000 1.310 282 G CA -0.336 44.836 45.100 0.120 0.000 1.025 282 G HN 0.648 nan 8.290 nan 0.000 0.502 283 S N 0.068 115.808 115.700 0.067 0.000 2.383 283 S HA 0.161 4.631 4.470 -0.000 0.000 0.227 283 S C 1.706 176.320 174.600 0.024 0.000 1.026 283 S CA 1.108 59.336 58.200 0.047 0.000 0.981 283 S CB -0.372 62.841 63.200 0.023 0.000 0.818 283 S HN 2.000 nan 8.310 nan 0.000 0.472 284 A N 1.592 124.419 122.820 0.011 0.000 2.362 284 A HA -0.110 4.210 4.320 -0.000 0.000 0.290 284 A C -1.181 176.393 177.584 -0.017 0.000 1.441 284 A CA 0.562 52.592 52.037 -0.013 0.000 0.743 284 A CB -1.731 17.245 19.000 -0.041 0.000 1.125 284 A HN 0.410 nan 8.150 nan 0.000 0.378 285 P HA -0.065 nan 4.420 nan 0.000 0.219 285 P C 0.692 177.983 177.300 -0.015 0.000 1.150 285 P CA 1.584 64.678 63.100 -0.011 0.000 0.814 285 P CB -0.132 31.564 31.700 -0.007 0.000 0.787 286 D N -1.485 118.906 120.400 -0.015 0.000 2.378 286 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 286 D C 1.086 177.374 176.300 -0.021 0.000 1.012 286 D CA 0.373 54.364 54.000 -0.016 0.000 0.905 286 D CB -0.583 40.208 40.800 -0.014 0.000 0.895 286 D HN 0.146 nan 8.370 nan 0.000 0.532 287 I N -0.312 120.242 120.570 -0.027 0.000 4.102 287 I HA 0.353 4.523 4.170 -0.000 0.000 0.325 287 I C -0.040 176.057 176.117 -0.034 0.000 1.471 287 I CA -0.801 60.479 61.300 -0.033 0.000 1.133 287 I CB -0.024 37.949 38.000 -0.045 0.000 1.184 287 I HN -0.000 nan 8.210 nan 0.000 0.451 288 A N -0.219 122.584 122.820 -0.027 0.000 2.371 288 A HA 0.573 4.893 4.320 -0.000 0.000 0.257 288 A C 1.618 179.188 177.584 -0.022 0.000 1.089 288 A CA 0.460 52.482 52.037 -0.025 0.000 0.794 288 A CB -0.228 18.761 19.000 -0.019 0.000 1.029 288 A HN 0.998 nan 8.150 nan 0.000 0.488 289 G N 0.502 109.289 108.800 -0.023 0.000 2.507 289 G HA2 -0.369 3.590 3.960 -0.000 0.000 0.240 289 G HA3 -0.369 3.590 3.960 -0.000 0.000 0.240 289 G C 0.885 175.774 174.900 -0.019 0.000 1.119 289 G CA 0.852 45.940 45.100 -0.020 0.000 0.664 289 G HN 0.838 nan 8.290 nan 0.000 0.516 290 Q N 0.413 120.201 119.800 -0.021 0.000 2.541 290 Q HA 0.243 4.583 4.340 -0.000 0.000 0.215 290 Q C 1.008 176.995 176.000 -0.021 0.000 0.977 290 Q CA 0.725 56.516 55.803 -0.019 0.000 0.934 290 Q CB -0.008 28.718 28.738 -0.020 0.000 0.988 290 Q HN 0.666 nan 8.270 nan 0.000 0.521 291 D N -0.145 120.240 120.400 -0.024 0.000 2.870 291 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 291 D C 0.031 176.312 176.300 -0.032 0.000 1.147 291 D CA 0.949 54.935 54.000 -0.024 0.000 0.757 291 D CB -0.412 40.381 40.800 -0.012 0.000 1.091 291 D HN 0.288 nan 8.370 nan 0.000 0.429 292 K N -0.797 119.576 120.400 -0.046 0.000 2.358 292 K HA 0.417 4.737 4.320 -0.000 0.000 0.200 292 K C 0.923 177.466 176.600 -0.095 0.000 1.030 292 K CA 0.275 56.526 56.287 -0.059 0.000 1.097 292 K CB 0.797 33.267 32.500 -0.051 0.000 0.862 292 K HN 0.257 nan 8.250 nan 0.000 0.534 293 A N 2.185 124.945 122.820 -0.101 0.000 2.492 293 A HA 0.013 4.333 4.320 -0.000 0.000 0.236 293 A C 0.017 177.481 177.584 -0.201 0.000 1.078 293 A CA 0.097 52.050 52.037 -0.141 0.000 0.773 293 A CB 0.062 18.996 19.000 -0.110 0.000 1.023 293 A HN 0.205 nan 8.150 nan 0.000 0.504 294 N N 0.759 119.307 118.700 -0.254 0.000 2.518 294 N HA 0.424 5.164 4.740 -0.000 0.000 0.254 294 N C -2.455 172.901 175.510 -0.257 0.000 0.979 294 N CA -2.159 50.689 53.050 -0.336 0.000 0.930 294 N CB 1.590 39.882 38.487 -0.326 0.000 1.152 294 N HN 0.170 nan 8.380 nan 0.000 0.505 295 P HA 0.115 nan 4.420 nan 0.000 0.249 295 P C 0.823 178.110 177.300 -0.023 0.000 1.229 295 P CA 0.363 63.415 63.100 -0.080 0.000 0.788 295 P CB 0.364 32.045 31.700 -0.032 0.000 1.072 296 T N -0.099 114.398 114.554 -0.094 0.000 2.720 296 T HA -0.198 4.152 4.350 -0.000 0.000 0.268 296 T C 1.907 176.650 174.700 0.073 0.000 1.037 296 T CA 1.854 63.968 62.100 0.024 0.000 1.144 296 T CB -0.766 68.101 68.868 -0.001 0.000 0.864 296 T HN 0.114 nan 8.240 nan 0.000 0.444 297 A N 1.305 124.176 122.820 0.087 0.000 1.858 297 A HA -0.018 4.301 4.320 -0.000 0.000 0.216 297 A C 2.246 179.868 177.584 0.063 0.000 1.190 297 A CA 1.358 53.459 52.037 0.106 0.000 0.617 297 A CB -0.888 18.237 19.000 0.208 0.000 0.827 297 A HN 0.391 nan 8.150 nan 0.000 0.443 298 L N -0.979 120.285 121.223 0.068 0.000 2.141 298 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 298 L C 2.103 178.983 176.870 0.015 0.000 1.094 298 L CA 1.308 56.153 54.840 0.009 0.000 0.763 298 L CB -0.622 41.440 42.059 0.005 0.000 0.908 298 L HN 0.253 nan 8.230 nan 0.000 0.437 299 L N -0.864 120.396 121.223 0.062 0.000 2.017 299 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 299 L C 2.404 179.344 176.870 0.117 0.000 1.073 299 L CA 1.769 56.673 54.840 0.107 0.000 0.745 299 L CB -1.030 41.123 42.059 0.157 0.000 0.894 299 L HN 0.245 nan 8.230 nan 0.000 0.432 300 L N -1.583 119.702 121.223 0.104 0.000 2.201 300 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 300 L C 2.304 179.231 176.870 0.095 0.000 1.105 300 L CA 0.680 55.583 54.840 0.104 0.000 0.775 300 L CB -0.425 41.693 42.059 0.099 0.000 0.913 300 L HN 0.185 nan 8.230 nan 0.000 0.440 301 S N -0.888 114.857 115.700 0.075 0.000 2.428 301 S HA -0.102 4.367 4.470 -0.000 0.000 0.230 301 S C 2.160 176.778 174.600 0.030 0.000 1.014 301 S CA 1.075 59.330 58.200 0.092 0.000 0.957 301 S CB 0.006 63.245 63.200 0.064 0.000 0.784 301 S HN 0.399 nan 8.310 nan 0.000 0.499 302 S N 1.728 117.443 115.700 0.025 0.000 2.355 302 S HA -0.075 4.395 4.470 -0.000 0.000 0.222 302 S C 2.094 176.758 174.600 0.106 0.000 1.031 302 S CA 1.161 59.401 58.200 0.066 0.000 0.993 302 S CB -0.600 62.715 63.200 0.191 0.000 0.859 302 S HN 0.358 nan 8.310 nan 0.000 0.453 303 V N 2.803 122.791 119.914 0.123 0.000 2.252 303 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 303 V C 2.355 178.468 176.094 0.031 0.000 1.056 303 V CA 2.116 64.469 62.300 0.087 0.000 1.022 303 V CB -0.865 31.016 31.823 0.097 0.000 0.641 303 V HN 0.475 nan 8.190 nan 0.000 0.445 304 M N -1.287 118.340 119.600 0.046 0.000 2.149 304 M HA -0.249 4.230 4.480 -0.000 0.000 0.261 304 M C 2.293 178.486 176.300 -0.178 0.000 1.064 304 M CA 2.156 57.511 55.300 0.092 0.000 1.102 304 M CB -0.452 32.322 32.600 0.290 0.000 1.369 304 M HN 0.373 nan 8.290 nan 0.000 0.408 305 M N 0.405 119.620 119.600 -0.641 0.000 2.077 305 M HA -0.202 4.277 4.480 -0.000 0.000 0.261 305 M C 1.937 177.951 176.300 -0.476 0.000 1.070 305 M CA 1.570 56.139 55.300 -1.218 0.000 1.125 305 M CB -0.018 31.960 32.600 -1.038 0.000 1.339 305 M HN 0.165 nan 8.290 nan 0.000 0.409 306 L N 1.498 122.592 121.223 -0.216 0.000 1.963 306 L HA -0.308 4.032 4.340 -0.000 0.000 0.220 306 L C 2.169 178.975 176.870 -0.106 0.000 1.076 306 L CA 1.931 56.696 54.840 -0.126 0.000 0.772 306 L CB -1.898 40.135 42.059 -0.044 0.000 0.892 306 L HN 0.403 nan 8.230 nan 0.000 0.435 307 N N -1.305 117.371 118.700 -0.040 0.000 2.258 307 N HA -0.250 4.489 4.740 -0.000 0.000 0.187 307 N C 1.859 177.401 175.510 0.053 0.000 1.012 307 N CA 1.179 54.236 53.050 0.013 0.000 0.870 307 N CB -0.374 38.143 38.487 0.051 0.000 0.977 307 N HN 0.594 nan 8.380 nan 0.000 0.434 308 H N -0.322 118.708 119.070 -0.068 0.000 2.512 308 H HA 0.166 4.722 4.556 -0.000 0.000 0.279 308 H C 1.559 176.844 175.328 -0.071 0.000 0.999 308 H CA 0.415 56.469 56.048 0.010 0.000 1.283 308 H CB 0.346 30.179 29.762 0.119 0.000 1.421 308 H HN 0.170 nan 8.280 nan 0.000 0.554 309 M N -1.022 118.402 119.600 -0.294 0.000 2.501 309 M HA 0.109 4.588 4.480 -0.000 0.000 0.261 309 M C 1.557 177.788 176.300 -0.116 0.000 1.129 309 M CA 0.922 55.995 55.300 -0.379 0.000 1.126 309 M CB 1.077 33.311 32.600 -0.610 0.000 1.359 309 M HN 0.490 nan 8.290 nan 0.000 0.471 310 G N 0.560 109.307 108.800 -0.087 0.000 2.231 310 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.206 310 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.206 310 G C 0.311 175.201 174.900 -0.017 0.000 0.996 310 G CA -0.502 44.581 45.100 -0.030 0.000 0.645 310 G HN 0.349 nan 8.290 nan 0.000 0.498 311 L N 2.971 124.171 121.223 -0.039 0.000 2.858 311 L HA 0.179 4.519 4.340 -0.000 0.000 0.243 311 L C 2.117 179.010 176.870 0.038 0.000 1.416 311 L CA 0.437 55.301 54.840 0.040 0.000 1.182 311 L CB -0.896 41.176 42.059 0.021 0.000 1.564 311 L HN 0.182 nan 8.230 nan 0.000 0.436 312 T N -1.197 113.362 114.554 0.009 0.000 2.737 312 T HA -0.183 4.166 4.350 -0.000 0.000 0.269 312 T C 1.765 176.448 174.700 -0.028 0.000 1.040 312 T CA 1.540 63.635 62.100 -0.007 0.000 1.142 312 T CB -0.134 68.727 68.868 -0.012 0.000 0.861 312 T HN 0.498 nan 8.240 nan 0.000 0.456 313 N N 0.937 119.597 118.700 -0.066 0.000 2.084 313 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 313 N C 1.778 177.166 175.510 -0.203 0.000 1.030 313 N CA 1.185 54.140 53.050 -0.159 0.000 0.849 313 N CB -0.498 37.839 38.487 -0.250 0.000 1.012 313 N HN 0.565 nan 8.380 nan 0.000 0.423 314 H N 0.690 119.715 119.070 -0.076 0.000 2.395 314 H HA 0.117 4.673 4.556 -0.000 0.000 0.299 314 H C 1.978 177.239 175.328 -0.111 0.000 1.070 314 H CA 1.059 57.036 56.048 -0.119 0.000 1.356 314 H CB -0.108 29.544 29.762 -0.185 0.000 1.401 314 H HN 0.206 nan 8.280 nan 0.000 0.524 315 A N 1.679 124.517 122.820 0.029 0.000 1.851 315 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 315 A C 2.113 179.707 177.584 0.017 0.000 1.195 315 A CA 2.035 54.082 52.037 0.016 0.000 0.622 315 A CB -0.400 18.608 19.000 0.013 0.000 0.831 315 A HN 0.309 nan 8.150 nan 0.000 0.444 316 D N -0.972 119.428 120.400 0.000 0.000 2.117 316 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 316 D C 2.069 178.367 176.300 -0.002 0.000 0.987 316 D CA 1.462 55.463 54.000 0.000 0.000 0.829 316 D CB -0.454 40.338 40.800 -0.013 0.000 0.961 316 D HN 0.697 nan 8.370 nan 0.000 0.460 317 Q N 0.521 120.308 119.800 -0.022 0.000 2.014 317 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 317 Q C 2.194 178.200 176.000 0.010 0.000 0.993 317 Q CA 1.355 57.147 55.803 -0.019 0.000 0.850 317 Q CB -0.117 28.595 28.738 -0.044 0.000 0.916 317 Q HN 0.306 nan 8.270 nan 0.000 0.417 318 I N 0.229 120.813 120.570 0.023 0.000 3.444 318 I HA -0.138 4.032 4.170 -0.000 0.000 0.287 318 I C 2.263 178.427 176.117 0.080 0.000 1.302 318 I CA 0.543 61.877 61.300 0.057 0.000 1.368 318 I CB -0.220 37.823 38.000 0.072 0.000 1.048 318 I HN 0.406 nan 8.210 nan 0.000 0.487 319 Q N 1.031 120.868 119.800 0.061 0.000 2.619 319 Q HA -0.076 4.264 4.340 -0.000 0.000 0.230 319 Q C 1.863 177.895 176.000 0.053 0.000 0.871 319 Q CA 0.239 56.083 55.803 0.069 0.000 0.934 319 Q CB 0.026 28.805 28.738 0.069 0.000 1.183 319 Q HN 0.277 nan 8.270 nan 0.000 0.631 320 N N 1.202 119.924 118.700 0.036 0.000 2.000 320 N HA -0.161 4.579 4.740 -0.000 0.000 0.198 320 N C 1.248 176.772 175.510 0.024 0.000 1.057 320 N CA 2.341 55.408 53.050 0.027 0.000 0.858 320 N CB -0.519 37.976 38.487 0.014 0.000 1.057 320 N HN 0.367 nan 8.380 nan 0.000 0.423 321 A N 0.456 123.285 122.820 0.015 0.000 3.534 321 A HA 0.400 4.720 4.320 -0.000 0.000 0.160 321 A C 1.420 179.009 177.584 0.009 0.000 1.460 321 A CA 1.594 53.635 52.037 0.007 0.000 0.851 321 A CB -1.392 17.607 19.000 -0.001 0.000 1.068 321 A HN 1.117 nan 8.150 nan 0.000 0.487 322 V N -2.149 117.764 119.914 -0.002 0.000 0.691 322 V HA -0.423 3.697 4.120 -0.000 0.000 0.092 322 V C 1.478 177.559 176.094 -0.021 0.000 0.767 322 V CA 2.684 64.980 62.300 -0.006 0.000 3.096 322 V CB -2.121 29.724 31.823 0.036 0.000 0.181 322 V HN 1.623 nan 8.190 nan 0.000 0.061 323 L N -1.943 119.286 121.223 0.010 0.000 2.089 323 L HA -0.127 4.212 4.340 -0.000 0.000 0.213 323 L C 2.544 179.460 176.870 0.078 0.000 1.079 323 L CA 2.596 57.466 54.840 0.050 0.000 0.758 323 L CB -1.433 40.762 42.059 0.226 0.000 0.891 323 L HN 0.766 nan 8.230 nan 0.000 0.433 324 S N -0.543 115.203 115.700 0.075 0.000 2.353 324 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 324 S C 2.098 176.730 174.600 0.053 0.000 1.035 324 S CA 2.170 60.416 58.200 0.077 0.000 1.025 324 S CB -0.456 62.787 63.200 0.071 0.000 0.902 324 S HN 0.664 nan 8.310 nan 0.000 0.440 325 T N 1.492 116.060 114.554 0.024 0.000 2.942 325 T HA 0.027 4.377 4.350 -0.000 0.000 0.265 325 T C 1.790 176.478 174.700 -0.021 0.000 1.062 325 T CA 1.020 63.126 62.100 0.009 0.000 1.139 325 T CB -0.374 68.495 68.868 0.002 0.000 0.883 325 T HN 0.444 nan 8.240 nan 0.000 0.468 326 I N 0.812 121.342 120.570 -0.067 0.000 2.614 326 I HA 0.269 4.439 4.170 -0.000 0.000 0.258 326 I C 2.080 178.136 176.117 -0.102 0.000 1.189 326 I CA 1.306 62.521 61.300 -0.141 0.000 1.462 326 I CB -0.529 37.281 38.000 -0.317 0.000 1.092 326 I HN 0.120 nan 8.210 nan 0.000 0.442 327 A N 0.075 122.885 122.820 -0.016 0.000 2.255 327 A HA 0.167 4.487 4.320 -0.000 0.000 0.206 327 A C 1.395 178.974 177.584 -0.008 0.000 1.193 327 A CA 0.484 52.532 52.037 0.018 0.000 0.794 327 A CB -0.752 18.278 19.000 0.051 0.000 0.794 327 A HN 0.434 nan 8.150 nan 0.000 0.481 328 S N 0.145 115.849 115.700 0.007 0.000 2.422 328 S HA 0.541 5.011 4.470 -0.000 0.000 0.308 328 S C 0.032 174.636 174.600 0.007 0.000 1.097 328 S CA 0.417 58.633 58.200 0.025 0.000 1.099 328 S CB 0.270 63.493 63.200 0.038 0.000 0.976 328 S HN 1.722 nan 8.310 nan 0.000 0.471 329 G N 6.709 115.519 108.800 0.017 0.000 3.353 329 G HA2 -0.058 3.901 3.960 -0.000 0.000 0.682 329 G HA3 -0.058 3.901 3.960 -0.000 0.000 0.682 329 G C -2.418 172.485 174.900 0.006 0.000 1.192 329 G CA -0.836 44.270 45.100 0.011 0.000 1.111 329 G HN 0.529 nan 8.290 nan 0.000 0.493 330 P HA -0.104 nan 4.420 nan 0.000 0.220 330 P C 1.824 179.131 177.300 0.012 0.000 1.144 330 P CA 1.574 64.684 63.100 0.015 0.000 0.800 330 P CB 0.274 31.993 31.700 0.031 0.000 0.772 331 E N -1.228 118.978 120.200 0.011 0.000 2.478 331 E HA -0.087 4.263 4.350 -0.000 0.000 0.198 331 E C 0.649 177.261 176.600 0.020 0.000 1.046 331 E CA 0.780 57.188 56.400 0.013 0.000 0.870 331 E CB -0.553 29.151 29.700 0.008 0.000 0.818 331 E HN 0.287 nan 8.360 nan 0.000 0.527 332 N N 0.764 119.475 118.700 0.020 0.000 2.725 332 N HA 0.156 4.896 4.740 -0.000 0.000 0.285 332 N C 0.561 176.132 175.510 0.103 0.000 1.353 332 N CA -0.213 52.871 53.050 0.057 0.000 0.805 332 N CB 0.079 38.561 38.487 -0.008 0.000 1.114 332 N HN -0.054 nan 8.380 nan 0.000 0.441 333 R N -0.880 119.723 120.500 0.172 0.000 3.860 333 R HA -0.169 4.171 4.340 -0.000 0.000 0.460 333 R C -0.437 175.884 176.300 0.035 0.000 0.241 333 R CA 1.171 57.312 56.100 0.068 0.000 1.452 333 R CB -2.137 28.100 30.300 -0.106 0.000 1.021 333 R HN 0.702 nan 8.270 nan 0.000 0.555 334 T N -2.441 112.067 114.554 -0.076 0.000 2.693 334 T HA 0.396 4.746 4.350 -0.000 0.000 0.304 334 T C 1.026 175.684 174.700 -0.070 0.000 1.471 334 T CA -0.227 61.820 62.100 -0.088 0.000 0.993 334 T CB 1.334 70.092 68.868 -0.184 0.000 1.554 334 T HN 0.670 nan 8.240 nan 0.000 0.496 335 G N 0.918 109.682 108.800 -0.060 0.000 2.450 335 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 335 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 335 G C 1.141 176.023 174.900 -0.030 0.000 1.130 335 G CA 1.496 46.574 45.100 -0.037 0.000 0.760 335 G HN 0.914 nan 8.290 nan 0.000 0.557 336 D N 0.933 121.303 120.400 -0.050 0.000 2.117 336 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 336 D C 1.906 178.215 176.300 0.016 0.000 0.982 336 D CA 0.551 54.534 54.000 -0.028 0.000 0.828 336 D CB -0.522 40.244 40.800 -0.058 0.000 0.967 336 D HN 0.392 nan 8.370 nan 0.000 0.464 337 L N 0.617 121.829 121.223 -0.019 0.000 2.805 337 L HA 0.394 4.734 4.340 -0.000 0.000 0.237 337 L C 0.742 177.640 176.870 0.047 0.000 1.252 337 L CA -0.302 54.546 54.840 0.014 0.000 1.064 337 L CB -0.310 41.560 42.059 -0.315 0.000 1.361 337 L HN 0.016 nan 8.230 nan 0.000 0.474 338 A N 0.309 123.165 122.820 0.060 0.000 2.640 338 A HA -0.115 4.204 4.320 -0.000 0.000 0.300 338 A C 0.876 178.477 177.584 0.028 0.000 1.499 338 A CA 0.745 52.816 52.037 0.057 0.000 0.759 338 A CB -1.947 17.113 19.000 0.099 0.000 1.048 338 A HN 0.608 nan 8.150 nan 0.000 0.450 339 G N -1.875 106.921 108.800 -0.007 0.000 2.887 339 G HA2 0.709 4.669 3.960 -0.000 0.000 0.277 339 G HA3 0.709 4.669 3.960 -0.000 0.000 0.277 339 G C 0.764 175.664 174.900 0.001 0.000 1.346 339 G CA 0.659 45.753 45.100 -0.011 0.000 1.058 339 G HN 1.313 nan 8.290 nan 0.000 0.535 340 T N -3.661 110.898 114.554 0.010 0.000 2.969 340 T HA 0.542 4.891 4.350 -0.000 0.000 0.258 340 T C 1.154 175.865 174.700 0.020 0.000 0.962 340 T CA 0.900 63.007 62.100 0.012 0.000 0.903 340 T CB 0.042 68.918 68.868 0.014 0.000 1.177 340 T HN 0.938 nan 8.240 nan 0.000 0.511 341 A N 1.444 124.287 122.820 0.038 0.000 2.346 341 A HA 0.604 4.923 4.320 -0.000 0.000 0.255 341 A C 0.475 178.088 177.584 0.048 0.000 1.113 341 A CA -0.006 52.070 52.037 0.064 0.000 0.798 341 A CB 0.025 19.106 19.000 0.135 0.000 1.073 341 A HN 0.337 nan 8.150 nan 0.000 0.502 342 T N -1.822 112.769 114.554 0.062 0.000 2.942 342 T HA 0.406 4.756 4.350 -0.000 0.000 0.289 342 T C 1.442 176.179 174.700 0.062 0.000 1.044 342 T CA 0.399 62.521 62.100 0.036 0.000 1.023 342 T CB 1.504 70.388 68.868 0.027 0.000 1.123 342 T HN 0.851 nan 8.240 nan 0.000 0.512 343 T N 1.038 115.602 114.554 0.017 0.000 2.833 343 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 343 T C 1.875 176.627 174.700 0.087 0.000 1.054 343 T CA 2.371 64.482 62.100 0.019 0.000 1.135 343 T CB -0.416 68.431 68.868 -0.035 0.000 0.869 343 T HN 0.480 nan 8.240 nan 0.000 0.466 344 S N 1.198 116.936 115.700 0.064 0.000 2.345 344 S HA -0.075 4.394 4.470 -0.000 0.000 0.219 344 S C 2.450 177.101 174.600 0.085 0.000 1.031 344 S CA 1.473 59.712 58.200 0.065 0.000 0.984 344 S CB -0.593 62.630 63.200 0.037 0.000 0.874 344 S HN 0.844 nan 8.310 nan 0.000 0.451 345 S N 1.232 116.981 115.700 0.082 0.000 2.419 345 S HA -0.094 4.376 4.470 -0.000 0.000 0.233 345 S C 1.645 176.297 174.600 0.088 0.000 1.016 345 S CA 0.799 59.040 58.200 0.068 0.000 0.974 345 S CB -0.692 62.541 63.200 0.055 0.000 0.786 345 S HN 0.454 nan 8.310 nan 0.000 0.492 346 F N 3.508 123.454 119.950 -0.007 0.000 2.113 346 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 346 F C 2.858 178.662 175.800 0.007 0.000 1.103 346 F CA 2.069 60.065 58.000 -0.007 0.000 1.248 346 F CB -0.914 38.077 39.000 -0.015 0.000 0.999 346 F HN 0.419 nan 8.300 nan 0.000 0.475 347 T N -1.075 113.625 114.554 0.243 0.000 2.699 347 T HA -0.292 4.057 4.350 -0.000 0.000 0.268 347 T C 1.647 176.373 174.700 0.044 0.000 1.036 347 T CA 1.712 63.910 62.100 0.164 0.000 1.147 347 T CB -0.904 68.049 68.868 0.142 0.000 0.862 347 T HN 0.672 nan 8.240 nan 0.000 0.446 348 E N 1.592 121.804 120.200 0.021 0.000 2.230 348 E HA 0.241 4.591 4.350 -0.000 0.000 0.192 348 E C 2.465 179.035 176.600 -0.050 0.000 0.987 348 E CA 0.603 57.001 56.400 -0.003 0.000 0.841 348 E CB -0.479 29.227 29.700 0.010 0.000 0.783 348 E HN 0.628 nan 8.360 nan 0.000 0.481 349 A N 1.679 124.441 122.820 -0.097 0.000 2.024 349 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 349 A C 2.412 179.878 177.584 -0.196 0.000 1.164 349 A CA 1.245 53.190 52.037 -0.153 0.000 0.643 349 A CB -0.579 18.293 19.000 -0.213 0.000 0.806 349 A HN 0.187 nan 8.150 nan 0.000 0.451 350 V N 0.056 119.832 119.914 -0.229 0.000 2.346 350 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 350 V C 2.331 178.386 176.094 -0.064 0.000 1.037 350 V CA 1.665 63.860 62.300 -0.176 0.000 1.029 350 V CB -0.516 31.213 31.823 -0.157 0.000 0.663 350 V HN 0.591 nan 8.190 nan 0.000 0.454 351 I N -0.426 120.128 120.570 -0.028 0.000 2.423 351 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 351 I C 2.550 178.661 176.117 -0.010 0.000 1.151 351 I CA 1.028 62.331 61.300 0.004 0.000 1.421 351 I CB -0.526 37.488 38.000 0.024 0.000 1.079 351 I HN 0.243 nan 8.210 nan 0.000 0.431 352 K N 1.613 121.996 120.400 -0.030 0.000 1.987 352 K HA -0.159 4.161 4.320 -0.000 0.000 0.216 352 K C 1.841 178.426 176.600 -0.026 0.000 1.051 352 K CA 1.537 57.806 56.287 -0.029 0.000 0.942 352 K CB -0.570 31.904 32.500 -0.043 0.000 0.722 352 K HN 0.400 nan 8.250 nan 0.000 0.444 353 R N 1.597 122.075 120.500 -0.036 0.000 2.335 353 R HA 0.104 4.444 4.340 -0.000 0.000 0.223 353 R C 1.127 177.417 176.300 -0.017 0.000 0.940 353 R CA -0.246 55.837 56.100 -0.027 0.000 1.086 353 R CB -1.150 29.129 30.300 -0.035 0.000 1.073 353 R HN 0.063 nan 8.270 nan 0.000 0.504 354 L N 0.000 121.217 121.223 -0.011 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.842 54.840 0.003 0.000 0.813 354 L CB 0.000 42.069 42.059 0.017 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502