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_F 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 0.000 176.041 176.000 0.069 0.000 1.003 5 Q CA 0.000 55.829 55.803 0.043 0.000 1.022 5 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 6 P HA 0.053 nan 4.420 nan 0.000 0.262 6 P C 0.106 177.505 177.300 0.165 0.000 1.182 6 P CA 0.253 63.405 63.100 0.087 0.000 0.761 6 P CB 0.939 32.653 31.700 0.024 0.000 0.795 7 S N 3.006 118.801 115.700 0.158 0.000 2.453 7 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 7 S C 1.703 176.445 174.600 0.235 0.000 1.005 7 S CA 0.415 58.719 58.200 0.174 0.000 0.949 7 S CB -0.453 62.833 63.200 0.143 0.000 0.774 7 S HN 0.258 nan 8.310 nan 0.000 0.510 8 I N 1.503 122.250 120.570 0.296 0.000 2.090 8 I HA -0.060 4.110 4.170 -0.000 0.000 0.236 8 I C 2.100 178.473 176.117 0.426 0.000 1.064 8 I CA 1.705 63.238 61.300 0.389 0.000 1.324 8 I CB -1.578 36.750 38.000 0.547 0.000 1.044 8 I HN 0.453 nan 8.210 nan 0.000 0.399 9 G N 2.048 111.138 108.800 0.483 0.000 4.291 9 G HA2 0.112 4.072 3.960 -0.000 0.000 0.304 9 G HA3 0.112 4.072 3.960 -0.000 0.000 0.304 9 G C 0.361 175.542 174.900 0.468 0.000 1.264 9 G CA -0.409 44.944 45.100 0.422 0.000 1.039 9 G HN 0.026 nan 8.290 nan 0.000 0.578 10 R N 0.425 121.133 120.500 0.347 0.000 2.583 10 R HA -0.066 4.274 4.340 -0.000 0.000 0.274 10 R C -0.603 175.827 176.300 0.217 0.000 0.998 10 R CA -0.166 56.084 56.100 0.249 0.000 1.081 10 R CB 0.350 30.752 30.300 0.169 0.000 0.940 10 R HN 0.495 nan 8.270 nan 0.000 0.413 11 Y N 1.980 122.221 120.300 -0.099 0.000 2.480 11 Y HA 0.003 4.553 4.550 -0.000 0.000 0.341 11 Y C 0.068 175.944 175.900 -0.040 0.000 1.031 11 Y CA -0.091 57.914 58.100 -0.158 0.000 1.295 11 Y CB 0.778 38.975 38.460 -0.438 0.000 1.162 11 Y HN 0.437 nan 8.280 nan 0.000 0.523 12 T N 6.865 121.199 114.554 -0.366 0.000 2.750 12 T HA 0.112 4.462 4.350 -0.000 0.000 0.286 12 T C 1.084 175.323 174.700 -0.768 0.000 0.911 12 T CA 0.299 62.168 62.100 -0.386 0.000 1.130 12 T CB 0.409 69.180 68.868 -0.162 0.000 0.873 12 T HN 1.018 nan 8.240 nan 0.000 0.536 13 G N 2.410 110.897 108.800 -0.521 0.000 2.474 13 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.157 13 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.157 13 G C 0.206 175.072 174.900 -0.057 0.000 1.720 13 G CA 0.060 44.963 45.100 -0.328 0.000 0.931 13 G HN 0.871 nan 8.290 nan 0.000 0.376 14 K N -0.393 120.053 120.400 0.076 0.000 6.281 14 K HA -0.115 4.205 4.320 -0.000 0.000 0.629 14 K C -2.602 173.961 176.600 -0.061 0.000 1.517 14 K CA 0.099 56.388 56.287 0.004 0.000 1.607 14 K CB -0.893 31.595 32.500 -0.021 0.000 1.837 14 K HN 0.221 nan 8.250 nan 0.000 0.354 15 P HA 0.049 nan 4.420 nan 0.000 0.274 15 P C -0.370 176.764 177.300 -0.276 0.000 1.260 15 P CA -0.503 62.174 63.100 -0.705 0.000 0.793 15 P CB 0.428 31.636 31.700 -0.821 0.000 1.048 16 N N 1.227 119.799 118.700 -0.213 0.000 2.447 16 N HA 0.002 4.742 4.740 -0.000 0.000 0.263 16 N C -1.549 173.898 175.510 -0.106 0.000 1.226 16 N CA -1.174 51.810 53.050 -0.110 0.000 0.906 16 N CB -0.304 38.135 38.487 -0.080 0.000 1.060 16 N HN 0.191 nan 8.380 nan 0.000 0.468 17 P HA -0.181 nan 4.420 nan 0.000 0.216 17 P C 0.858 178.126 177.300 -0.055 0.000 1.150 17 P CA 1.505 64.569 63.100 -0.059 0.000 0.843 17 P CB 0.195 31.873 31.700 -0.037 0.000 0.787 18 S N -2.307 113.364 115.700 -0.048 0.000 2.339 18 S HA -0.038 4.432 4.470 -0.000 0.000 0.213 18 S C 1.900 176.470 174.600 -0.049 0.000 1.033 18 S CA 1.309 59.485 58.200 -0.041 0.000 0.950 18 S CB -1.706 61.477 63.200 -0.028 0.000 0.893 18 S HN 0.042 nan 8.310 nan 0.000 0.492 19 T N 1.093 115.613 114.554 -0.056 0.000 2.995 19 T HA 0.318 4.668 4.350 -0.000 0.000 0.269 19 T C 1.513 176.164 174.700 -0.082 0.000 1.091 19 T CA 0.854 62.918 62.100 -0.060 0.000 1.128 19 T CB -0.888 67.946 68.868 -0.057 0.000 0.891 19 T HN 1.033 nan 8.240 nan 0.000 0.492 20 G N 1.799 110.532 108.800 -0.111 0.000 2.160 20 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.251 20 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.251 20 G C -0.102 174.677 174.900 -0.202 0.000 1.008 20 G CA 0.050 45.059 45.100 -0.150 0.000 0.724 20 G HN 0.507 nan 8.290 nan 0.000 0.514 21 K N -0.329 119.955 120.400 -0.194 0.000 2.376 21 K HA 0.458 4.778 4.320 -0.000 0.000 0.257 21 K C -0.374 176.125 176.600 -0.168 0.000 0.939 21 K CA -0.898 55.289 56.287 -0.167 0.000 0.809 21 K CB 1.378 33.813 32.500 -0.109 0.000 1.121 21 K HN 0.178 nan 8.250 nan 0.000 0.425 22 Y N 1.271 121.539 120.300 -0.053 0.000 2.511 22 Y HA -0.046 4.504 4.550 -0.000 0.000 0.332 22 Y C 1.233 177.112 175.900 -0.034 0.000 1.177 22 Y CA 0.194 58.289 58.100 -0.008 0.000 1.422 22 Y CB 0.413 38.890 38.460 0.029 0.000 1.271 22 Y HN 0.476 nan 8.280 nan 0.000 0.550 23 T N 0.662 115.323 114.554 0.178 0.000 2.817 23 T HA 0.574 4.924 4.350 -0.000 0.000 0.293 23 T C -0.564 174.226 174.700 0.150 0.000 0.964 23 T CA -0.819 61.352 62.100 0.119 0.000 1.085 23 T CB 0.907 69.841 68.868 0.110 0.000 0.921 23 T HN 0.350 nan 8.240 nan 0.000 0.502 24 V N 3.007 123.007 119.914 0.145 0.000 2.488 24 V HA 0.305 4.425 4.120 -0.000 0.000 0.293 24 V C 0.266 176.555 176.094 0.325 0.000 1.027 24 V CA -0.956 61.469 62.300 0.210 0.000 0.862 24 V CB 1.774 33.725 31.823 0.214 0.000 1.008 24 V HN 1.115 nan 8.190 nan 0.000 0.428 25 S N 3.443 119.268 115.700 0.208 0.000 2.566 25 S HA 0.319 4.789 4.470 -0.000 0.000 0.280 25 S C 0.277 174.995 174.600 0.197 0.000 1.343 25 S CA 0.295 58.609 58.200 0.190 0.000 1.036 25 S CB 0.909 64.156 63.200 0.080 0.000 0.866 25 S HN 0.648 nan 8.310 nan 0.000 0.526 26 F N 0.876 120.858 119.950 0.053 0.000 2.432 26 F HA 0.477 5.004 4.527 -0.000 0.000 0.247 26 F C 0.055 175.811 175.800 -0.074 0.000 0.972 26 F CA -0.370 57.595 58.000 -0.059 0.000 1.083 26 F CB 0.177 39.078 39.000 -0.165 0.000 1.285 26 F HN 0.501 nan 8.300 nan 0.000 0.693 27 I N 1.897 122.617 120.570 0.250 0.000 6.847 27 I HA -0.240 3.930 4.170 -0.000 0.000 0.126 27 I C 0.290 176.530 176.117 0.205 0.000 1.831 27 I CA 0.262 61.647 61.300 0.140 0.000 2.038 27 I CB -0.952 37.069 38.000 0.035 0.000 3.553 27 I HN 0.441 nan 8.210 nan 0.000 0.169 28 E N 3.180 123.519 120.200 0.233 0.000 2.347 28 E HA 0.122 4.472 4.350 -0.000 0.000 0.196 28 E C 1.643 178.292 176.600 0.082 0.000 1.008 28 E CA 0.621 57.134 56.400 0.188 0.000 0.852 28 E CB 0.116 29.806 29.700 -0.015 0.000 0.783 28 E HN 0.911 nan 8.360 nan 0.000 0.505 29 G N 2.336 111.169 108.800 0.054 0.000 2.601 29 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 29 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 29 G C -0.389 174.522 174.900 0.018 0.000 1.289 29 G CA 0.311 45.428 45.100 0.028 0.000 0.920 29 G HN 0.407 nan 8.290 nan 0.000 0.571 30 D N -2.358 118.051 120.400 0.014 0.000 2.837 30 D HA 0.715 5.355 4.640 -0.000 0.000 0.294 30 D C 1.226 177.532 176.300 0.011 0.000 1.158 30 D CA 0.492 54.498 54.000 0.009 0.000 1.073 30 D CB 0.521 41.325 40.800 0.007 0.000 1.419 30 D HN 2.063 nan 8.370 nan 0.000 0.584 31 G N 0.554 109.357 108.800 0.005 0.000 2.602 31 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.310 31 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.310 31 G C 0.989 175.889 174.900 -0.001 0.000 1.183 31 G CA 0.880 45.982 45.100 0.003 0.000 0.979 31 G HN 1.311 nan 8.290 nan 0.000 0.545 32 I N 0.692 121.264 120.570 0.003 0.000 3.646 32 I HA 0.429 4.599 4.170 -0.000 0.000 0.301 32 I C 2.121 178.242 176.117 0.008 0.000 1.276 32 I CA 1.098 62.394 61.300 -0.007 0.000 1.254 32 I CB -0.731 37.253 38.000 -0.027 0.000 1.020 32 I HN 0.598 nan 8.210 nan 0.000 0.473 33 G N 2.930 111.742 108.800 0.019 0.000 2.545 33 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 33 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 33 G C -0.428 174.472 174.900 0.001 0.000 1.218 33 G CA 1.187 46.302 45.100 0.025 0.000 0.787 33 G HN 0.364 nan 8.290 nan 0.000 0.571 34 P HA -0.167 nan 4.420 nan 0.000 0.217 34 P C 1.762 179.024 177.300 -0.064 0.000 1.162 34 P CA 2.037 65.104 63.100 -0.055 0.000 0.901 34 P CB -0.251 31.422 31.700 -0.045 0.000 0.793 35 E N -0.905 119.270 120.200 -0.042 0.000 2.204 35 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 35 E C 2.049 178.627 176.600 -0.035 0.000 0.989 35 E CA 0.837 57.213 56.400 -0.040 0.000 0.824 35 E CB -0.831 28.850 29.700 -0.032 0.000 0.756 35 E HN 0.266 nan 8.360 nan 0.000 0.477 36 I N 1.550 122.105 120.570 -0.025 0.000 2.406 36 I HA -0.166 4.004 4.170 -0.000 0.000 0.249 36 I C 2.091 178.203 176.117 -0.008 0.000 1.122 36 I CA 0.696 61.990 61.300 -0.009 0.000 1.431 36 I CB -0.070 37.941 38.000 0.017 0.000 1.087 36 I HN 0.058 nan 8.210 nan 0.000 0.424 37 S N 0.679 116.365 115.700 -0.023 0.000 2.383 37 S HA -0.212 4.258 4.470 -0.000 0.000 0.227 37 S C 1.952 176.411 174.600 -0.234 0.000 1.026 37 S CA 1.252 59.399 58.200 -0.088 0.000 0.981 37 S CB -0.213 62.852 63.200 -0.224 0.000 0.818 37 S HN 0.330 nan 8.310 nan 0.000 0.472 38 K N 1.414 121.710 120.400 -0.173 0.000 2.032 38 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 38 K C 2.418 178.983 176.600 -0.059 0.000 1.048 38 K CA 1.489 57.696 56.287 -0.134 0.000 0.927 38 K CB -0.354 32.096 32.500 -0.083 0.000 0.712 38 K HN 0.287 nan 8.250 nan 0.000 0.441 39 S N -0.252 115.437 115.700 -0.019 0.000 2.399 39 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 39 S C 1.810 176.452 174.600 0.069 0.000 1.022 39 S CA 1.308 59.534 58.200 0.043 0.000 0.983 39 S CB -0.149 63.088 63.200 0.063 0.000 0.803 39 S HN 0.200 nan 8.310 nan 0.000 0.480 40 V N 1.590 121.511 119.914 0.012 0.000 2.453 40 V HA -0.066 4.054 4.120 -0.000 0.000 0.247 40 V C 2.454 178.583 176.094 0.058 0.000 1.048 40 V CA 1.789 64.086 62.300 -0.004 0.000 1.049 40 V CB -0.537 31.206 31.823 -0.133 0.000 0.672 40 V HN 0.477 nan 8.190 nan 0.000 0.457 41 K N 0.220 120.630 120.400 0.016 0.000 2.097 41 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 41 K C 2.167 178.934 176.600 0.277 0.000 1.050 41 K CA 1.106 57.534 56.287 0.236 0.000 0.938 41 K CB -0.190 32.343 32.500 0.055 0.000 0.718 41 K HN 0.380 nan 8.250 nan 0.000 0.442 42 K N 0.639 121.138 120.400 0.165 0.000 2.211 42 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 42 K C 1.858 178.570 176.600 0.186 0.000 1.050 42 K CA 0.929 57.305 56.287 0.149 0.000 0.945 42 K CB 0.062 32.620 32.500 0.097 0.000 0.732 42 K HN 0.186 nan 8.250 nan 0.000 0.451 43 I N -0.713 120.007 120.570 0.251 0.000 3.228 43 I HA -0.080 4.090 4.170 -0.000 0.000 0.279 43 I C 1.348 177.689 176.117 0.375 0.000 1.221 43 I CA 0.441 61.907 61.300 0.277 0.000 1.458 43 I CB 0.069 38.239 38.000 0.284 0.000 1.105 43 I HN -0.012 nan 8.210 nan 0.000 0.445 44 F N 0.542 120.601 119.950 0.181 0.000 2.473 44 F HA 0.002 4.529 4.527 -0.000 0.000 0.294 44 F C 2.760 178.620 175.800 0.100 0.000 1.103 44 F CA 0.764 58.868 58.000 0.174 0.000 1.442 44 F CB -0.338 38.862 39.000 0.334 0.000 1.097 44 F HN -0.086 nan 8.300 nan 0.000 0.547 45 S N -0.299 115.572 115.700 0.285 0.000 2.348 45 S HA -0.022 4.448 4.470 -0.000 0.000 0.219 45 S C 2.327 176.988 174.600 0.101 0.000 1.033 45 S CA 0.996 59.288 58.200 0.153 0.000 0.974 45 S CB -0.467 62.822 63.200 0.149 0.000 0.868 45 S HN 0.232 nan 8.310 nan 0.000 0.459 46 A N 0.561 123.449 122.820 0.113 0.000 2.070 46 A HA 0.292 4.612 4.320 -0.000 0.000 0.220 46 A C 1.943 179.564 177.584 0.062 0.000 1.159 46 A CA 1.563 53.648 52.037 0.079 0.000 0.656 46 A CB -0.655 18.393 19.000 0.080 0.000 0.800 46 A HN 0.673 nan 8.150 nan 0.000 0.453 47 A N -1.110 121.747 122.820 0.062 0.000 2.348 47 A HA 0.312 4.632 4.320 -0.000 0.000 0.224 47 A C 0.488 178.104 177.584 0.054 0.000 1.227 47 A CA -0.104 51.961 52.037 0.046 0.000 0.885 47 A CB -0.238 18.779 19.000 0.027 0.000 0.933 47 A HN 0.380 nan 8.150 nan 0.000 0.506 48 N N 0.006 118.723 118.700 0.028 0.000 2.586 48 N HA -0.131 4.609 4.740 -0.000 0.000 0.282 48 N C -0.296 175.166 175.510 -0.080 0.000 1.171 48 N CA 1.220 54.274 53.050 0.006 0.000 0.733 48 N CB -1.293 37.217 38.487 0.039 0.000 0.910 48 N HN 0.878 nan 8.380 nan 0.000 0.548 49 V N -0.927 118.849 119.914 -0.230 0.000 2.547 49 V HA 0.662 4.782 4.120 -0.000 0.000 0.299 49 V C -1.937 173.971 176.094 -0.310 0.000 1.040 49 V CA -1.985 59.991 62.300 -0.540 0.000 0.913 49 V CB 2.046 33.434 31.823 -0.724 0.000 0.992 49 V HN 0.016 nan 8.190 nan 0.000 0.449 50 P HA 0.376 nan 4.420 nan 0.000 0.237 50 P C -0.656 176.625 177.300 -0.031 0.000 1.701 50 P CA 0.653 63.700 63.100 -0.089 0.000 0.955 50 P CB -0.677 31.049 31.700 0.043 0.000 1.937 51 I N 0.932 121.410 120.570 -0.154 0.000 2.571 51 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 51 I C 0.078 175.928 176.117 -0.446 0.000 1.115 51 I CA -0.888 60.252 61.300 -0.266 0.000 1.045 51 I CB 2.701 40.476 38.000 -0.375 0.000 1.238 51 I HN 0.026 nan 8.210 nan 0.000 0.424 52 E N 5.321 125.308 120.200 -0.355 0.000 2.158 52 E HA 0.395 4.745 4.350 -0.000 0.000 0.271 52 E C -1.220 175.231 176.600 -0.248 0.000 0.911 52 E CA -0.810 55.398 56.400 -0.319 0.000 0.767 52 E CB 1.349 30.980 29.700 -0.115 0.000 1.120 52 E HN 0.427 nan 8.360 nan 0.000 0.405 53 W N 1.908 123.266 121.300 0.097 0.000 1.671 53 W HA 0.212 4.872 4.660 -0.000 0.000 0.407 53 W C 0.699 177.273 176.519 0.092 0.000 1.867 53 W CA -0.222 57.195 57.345 0.119 0.000 2.059 53 W CB 0.387 29.895 29.460 0.078 0.000 1.469 53 W HN 0.678 nan 8.180 nan 0.000 0.776 54 E N 0.056 120.500 120.200 0.407 0.000 2.622 54 E HA 0.006 4.356 4.350 -0.000 0.000 0.257 54 E C -0.925 175.794 176.600 0.198 0.000 1.058 54 E CA -0.176 56.364 56.400 0.232 0.000 0.976 54 E CB -0.668 29.147 29.700 0.191 0.000 1.096 54 E HN 0.363 nan 8.360 nan 0.000 0.414 55 S N -0.126 115.673 115.700 0.166 0.000 2.810 55 S HA -0.036 4.434 4.470 -0.000 0.000 0.329 55 S C 0.507 175.174 174.600 0.111 0.000 1.231 55 S CA -0.075 58.203 58.200 0.129 0.000 1.042 55 S CB -0.162 63.043 63.200 0.009 0.000 0.756 55 S HN 0.366 nan 8.310 nan 0.000 0.504 56 C N 2.784 122.157 119.300 0.122 0.000 2.397 56 C HA 0.673 5.133 4.460 -0.000 0.000 0.343 56 C C 0.487 175.525 174.990 0.079 0.000 1.188 56 C CA -0.636 58.440 59.018 0.096 0.000 1.992 56 C CB 1.072 28.870 27.740 0.097 0.000 2.358 56 C HN 0.967 nan 8.230 nan 0.000 0.518 57 D N 0.038 120.480 120.400 0.071 0.000 2.278 57 D HA 0.520 5.160 4.640 -0.000 0.000 0.245 57 D C 0.344 176.686 176.300 0.069 0.000 1.052 57 D CA -0.394 53.643 54.000 0.061 0.000 0.834 57 D CB 1.353 42.183 40.800 0.050 0.000 1.194 57 D HN 0.393 nan 8.370 nan 0.000 0.481 58 V N 0.511 120.465 119.914 0.065 0.000 3.253 58 V HA 0.356 4.476 4.120 -0.000 0.000 0.320 58 V C 0.449 176.577 176.094 0.057 0.000 1.442 58 V CA -0.567 61.776 62.300 0.070 0.000 1.097 58 V CB -0.150 31.720 31.823 0.078 0.000 1.008 58 V HN 0.401 nan 8.190 nan 0.000 0.463 59 S N 3.908 119.641 115.700 0.055 0.000 2.702 59 S HA 0.127 4.597 4.470 -0.000 0.000 0.314 59 S C -2.183 172.465 174.600 0.081 0.000 1.244 59 S CA 0.255 58.492 58.200 0.061 0.000 1.058 59 S CB 0.214 63.447 63.200 0.055 0.000 0.783 59 S HN 0.498 nan 8.310 nan 0.000 0.503 60 P HA 0.150 nan 4.420 nan 0.000 0.263 60 P C -0.211 177.244 177.300 0.258 0.000 1.247 60 P CA 0.134 63.311 63.100 0.128 0.000 0.876 60 P CB 0.010 31.817 31.700 0.178 0.000 0.928 61 I N 3.854 124.523 120.570 0.164 0.000 2.638 61 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 61 I C 0.387 176.675 176.117 0.285 0.000 1.088 61 I CA -0.200 61.237 61.300 0.228 0.000 1.397 61 I CB 0.391 38.454 38.000 0.106 0.000 1.414 61 I HN 0.197 nan 8.210 nan 0.000 0.566 62 F N 5.140 125.083 119.950 -0.012 0.000 2.444 62 F HA 0.461 4.987 4.527 -0.000 0.000 0.342 62 F C -0.299 175.492 175.800 -0.014 0.000 1.121 62 F CA -0.862 57.130 58.000 -0.015 0.000 0.997 62 F CB 1.617 40.609 39.000 -0.014 0.000 1.130 62 F HN -0.018 nan 8.300 nan 0.000 0.454 63 V N 4.402 124.362 119.914 0.076 0.000 2.398 63 V HA 0.269 4.389 4.120 -0.000 0.000 0.282 63 V C -0.080 176.027 176.094 0.022 0.000 1.014 63 V CA -0.857 61.469 62.300 0.043 0.000 0.838 63 V CB 1.044 32.871 31.823 0.007 0.000 1.018 63 V HN 0.942 nan 8.190 nan 0.000 0.432 64 N N 3.887 122.612 118.700 0.042 0.000 2.829 64 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 64 N C 1.243 176.775 175.510 0.038 0.000 1.090 64 N CA 1.481 54.548 53.050 0.029 0.000 0.781 64 N CB -0.992 37.498 38.487 0.005 0.000 1.124 64 N HN 1.409 nan 8.380 nan 0.000 0.559 65 G N -0.434 108.420 108.800 0.090 0.000 2.328 65 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.256 65 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.256 65 G C 0.099 175.007 174.900 0.013 0.000 1.014 65 G CA 0.523 45.702 45.100 0.131 0.000 0.620 65 G HN 0.499 nan 8.290 nan 0.000 0.530 66 L N 3.643 124.830 121.223 -0.061 0.000 2.369 66 L HA 0.511 4.851 4.340 -0.000 0.000 0.279 66 L C 1.021 177.716 176.870 -0.292 0.000 1.108 66 L CA 0.910 55.659 54.840 -0.151 0.000 0.852 66 L CB -0.133 41.867 42.059 -0.098 0.000 1.169 66 L HN 0.512 nan 8.230 nan 0.000 0.452 67 T N 2.208 116.472 114.554 -0.482 0.000 2.867 67 T HA 0.203 4.553 4.350 -0.000 0.000 0.297 67 T C 0.395 174.888 174.700 -0.344 0.000 0.989 67 T CA -0.337 61.357 62.100 -0.677 0.000 1.159 67 T CB 0.212 68.654 68.868 -0.709 0.000 0.928 67 T HN 0.730 nan 8.240 nan 0.000 0.538 68 T N 3.202 117.600 114.554 -0.260 0.000 2.924 68 T HA 0.574 4.924 4.350 -0.000 0.000 0.291 68 T C -0.458 174.181 174.700 -0.103 0.000 1.045 68 T CA -0.682 61.330 62.100 -0.148 0.000 1.015 68 T CB 1.428 70.241 68.868 -0.092 0.000 1.103 68 T HN 0.746 nan 8.240 nan 0.000 0.496 69 I N 3.420 123.933 120.570 -0.095 0.000 2.353 69 I HA 0.426 4.596 4.170 -0.000 0.000 0.293 69 I C -2.412 173.700 176.117 -0.008 0.000 0.992 69 I CA -2.365 58.904 61.300 -0.051 0.000 1.268 69 I CB 0.963 38.911 38.000 -0.087 0.000 1.387 69 I HN 0.346 nan 8.210 nan 0.000 0.478 70 P HA -0.013 nan 4.420 nan 0.000 0.263 70 P C -0.114 177.217 177.300 0.052 0.000 1.175 70 P CA 0.400 63.526 63.100 0.044 0.000 0.761 70 P CB 0.506 32.240 31.700 0.057 0.000 0.794 71 D N 4.063 124.490 120.400 0.045 0.000 2.178 71 D HA -0.097 4.542 4.640 -0.000 0.000 0.202 71 D C -0.762 175.579 176.300 0.069 0.000 0.974 71 D CA 1.363 55.394 54.000 0.051 0.000 0.841 71 D CB -1.199 39.625 40.800 0.039 0.000 0.953 71 D HN 0.320 nan 8.370 nan 0.000 0.478 72 P HA -0.137 nan 4.420 nan 0.000 0.214 72 P C 1.126 178.480 177.300 0.091 0.000 1.163 72 P CA 2.088 65.230 63.100 0.070 0.000 0.889 72 P CB -0.152 31.585 31.700 0.062 0.000 0.790 73 A N -0.813 122.070 122.820 0.105 0.000 1.898 73 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 73 A C 2.339 180.043 177.584 0.200 0.000 1.181 73 A CA 1.637 53.756 52.037 0.137 0.000 0.620 73 A CB -1.664 17.421 19.000 0.142 0.000 0.819 73 A HN 0.009 nan 8.150 nan 0.000 0.442 74 V N 0.275 120.318 119.914 0.214 0.000 2.252 74 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 74 V C 2.775 179.011 176.094 0.238 0.000 1.056 74 V CA 2.207 64.678 62.300 0.285 0.000 1.022 74 V CB -0.872 31.034 31.823 0.138 0.000 0.641 74 V HN 0.549 nan 8.190 nan 0.000 0.445 75 Q N -0.255 119.634 119.800 0.149 0.000 2.084 75 Q HA -0.169 4.170 4.340 -0.000 0.000 0.202 75 Q C 2.580 178.647 176.000 0.112 0.000 0.978 75 Q CA 2.034 57.908 55.803 0.118 0.000 0.844 75 Q CB -0.989 27.801 28.738 0.087 0.000 0.898 75 Q HN 0.647 nan 8.270 nan 0.000 0.426 76 S N 0.361 116.125 115.700 0.107 0.000 2.359 76 S HA -0.128 4.342 4.470 -0.000 0.000 0.223 76 S C 1.972 176.620 174.600 0.080 0.000 1.039 76 S CA 1.138 59.394 58.200 0.094 0.000 1.042 76 S CB -0.171 63.086 63.200 0.094 0.000 0.915 76 S HN 0.362 nan 8.310 nan 0.000 0.439 77 I N 0.638 121.243 120.570 0.058 0.000 2.500 77 I HA -0.075 4.095 4.170 -0.000 0.000 0.252 77 I C 2.435 178.546 176.117 -0.010 0.000 1.142 77 I CA 1.175 62.443 61.300 -0.054 0.000 1.451 77 I CB -0.727 37.079 38.000 -0.323 0.000 1.093 77 I HN 0.304 nan 8.210 nan 0.000 0.430 78 T N 0.791 115.410 114.554 0.109 0.000 2.881 78 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 78 T C 1.932 176.699 174.700 0.113 0.000 1.068 78 T CA 1.235 63.424 62.100 0.148 0.000 1.131 78 T CB -0.085 68.895 68.868 0.186 0.000 0.871 78 T HN 0.318 nan 8.240 nan 0.000 0.479 79 K N 0.912 121.372 120.400 0.100 0.000 2.044 79 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 79 K C 1.863 178.527 176.600 0.106 0.000 1.045 79 K CA 0.895 57.238 56.287 0.093 0.000 0.951 79 K CB -0.046 32.504 32.500 0.083 0.000 0.738 79 K HN 0.114 nan 8.250 nan 0.000 0.443 80 N N 1.212 119.979 118.700 0.112 0.000 2.309 80 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 80 N C 0.949 176.586 175.510 0.212 0.000 1.018 80 N CA 1.172 54.312 53.050 0.151 0.000 0.876 80 N CB -0.067 38.499 38.487 0.132 0.000 0.972 80 N HN 0.308 nan 8.380 nan 0.000 0.434 81 L N -1.855 119.467 121.223 0.166 0.000 5.044 81 L HA -0.212 4.128 4.340 -0.000 0.000 0.412 81 L C -0.777 176.226 176.870 0.221 0.000 0.971 81 L CA 0.195 55.167 54.840 0.219 0.000 1.411 81 L CB -1.515 40.735 42.059 0.318 0.000 1.884 81 L HN -0.089 nan 8.230 nan 0.000 0.631 82 V N -1.092 118.908 119.914 0.144 0.000 3.012 82 V HA 0.920 5.040 4.120 -0.000 0.000 0.307 82 V C -0.229 175.889 176.094 0.040 0.000 1.166 82 V CA 0.034 62.392 62.300 0.097 0.000 0.974 82 V CB 2.013 33.829 31.823 -0.010 0.000 1.040 82 V HN 0.243 nan 8.190 nan 0.000 0.428 83 A N 3.154 125.993 122.820 0.033 0.000 2.594 83 A HA 0.984 5.304 4.320 -0.000 0.000 0.291 83 A C -1.877 175.677 177.584 -0.049 0.000 1.105 83 A CA -0.583 51.432 52.037 -0.037 0.000 0.694 83 A CB 1.997 20.926 19.000 -0.118 0.000 1.291 83 A HN 1.315 nan 8.150 nan 0.000 0.410 84 L N 1.293 122.368 121.223 -0.247 0.000 2.529 84 L HA 0.499 4.838 4.340 -0.000 0.000 0.258 84 L C -0.358 176.174 176.870 -0.563 0.000 1.032 84 L CA -0.199 54.407 54.840 -0.389 0.000 0.899 84 L CB 0.871 42.569 42.059 -0.602 0.000 1.174 84 L HN 0.737 nan 8.230 nan 0.000 0.458 85 K N 2.485 122.707 120.400 -0.295 0.000 2.123 85 K HA 0.906 5.226 4.320 -0.000 0.000 0.259 85 K C 0.077 176.571 176.600 -0.177 0.000 0.960 85 K CA -0.497 55.658 56.287 -0.220 0.000 0.872 85 K CB 1.840 34.270 32.500 -0.117 0.000 1.079 85 K HN 0.480 nan 8.250 nan 0.000 0.440 86 G N 1.626 110.365 108.800 -0.102 0.000 2.583 86 G HA2 0.456 4.416 3.960 -0.000 0.000 0.280 86 G HA3 0.456 4.416 3.960 -0.000 0.000 0.280 86 G C -2.540 172.322 174.900 -0.064 0.000 1.376 86 G CA -1.654 43.405 45.100 -0.068 0.000 1.043 86 G HN 0.475 nan 8.290 nan 0.000 0.538 87 P HA 0.419 nan 4.420 nan 0.000 0.271 87 P C -1.022 176.273 177.300 -0.009 0.000 1.233 87 P CA -0.016 63.066 63.100 -0.031 0.000 0.789 87 P CB 0.693 32.418 31.700 0.042 0.000 0.951 88 L N -1.731 119.486 121.223 -0.010 0.000 2.549 88 L HA 0.761 5.101 4.340 -0.000 0.000 0.259 88 L C -0.308 176.561 176.870 -0.002 0.000 0.934 88 L CA -1.328 53.511 54.840 -0.001 0.000 0.865 88 L CB 0.581 42.639 42.059 -0.001 0.000 1.352 88 L HN 0.300 nan 8.230 nan 0.000 0.410 89 A N 0.562 123.384 122.820 0.004 0.000 2.346 89 A HA 0.710 5.029 4.320 -0.000 0.000 0.255 89 A C 0.181 177.766 177.584 0.002 0.000 1.113 89 A CA 0.001 52.040 52.037 0.004 0.000 0.798 89 A CB -0.009 18.994 19.000 0.005 0.000 1.073 89 A HN 0.779 nan 8.150 nan 0.000 0.502 90 T N 2.708 117.263 114.554 0.001 0.000 2.853 90 T HA 0.506 4.856 4.350 -0.000 0.000 0.317 90 T C -1.915 172.792 174.700 0.010 0.000 1.059 90 T CA -0.577 61.523 62.100 0.001 0.000 0.954 90 T CB 0.229 69.094 68.868 -0.006 0.000 0.994 90 T HN 0.619 nan 8.240 nan 0.000 0.479 98 S N -0.094 115.532 115.700 -0.123 0.000 2.586 98 S HA 0.244 4.714 4.470 -0.000 0.000 0.296 98 S C -0.236 174.295 174.600 -0.115 0.000 1.120 98 S CA -0.625 57.504 58.200 -0.118 0.000 0.927 98 S CB 1.470 64.574 63.200 -0.160 0.000 1.114 98 S HN 0.272 nan 8.310 nan 0.000 0.453 99 L N 4.959 126.132 121.223 -0.084 0.000 1.989 99 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 99 L C 1.952 178.779 176.870 -0.072 0.000 1.071 99 L CA 2.176 56.977 54.840 -0.066 0.000 0.749 99 L CB -1.067 40.971 42.059 -0.035 0.000 0.890 99 L HN 0.822 nan 8.230 nan 0.000 0.431 100 N N -0.499 118.151 118.700 -0.084 0.000 2.244 100 N HA -0.166 4.573 4.740 -0.000 0.000 0.183 100 N C 1.895 177.343 175.510 -0.104 0.000 1.016 100 N CA 1.184 54.183 53.050 -0.086 0.000 0.866 100 N CB -0.286 38.139 38.487 -0.103 0.000 0.980 100 N HN 0.363 nan 8.380 nan 0.000 0.430 101 L N 1.760 122.894 121.223 -0.148 0.000 2.056 101 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 101 L C 1.826 178.630 176.870 -0.109 0.000 1.078 101 L CA 1.572 56.316 54.840 -0.160 0.000 0.749 101 L CB -1.095 40.834 42.059 -0.218 0.000 0.901 101 L HN 0.206 nan 8.230 nan 0.000 0.433 102 T N -0.983 113.501 114.554 -0.116 0.000 2.821 102 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 102 T C 1.965 176.590 174.700 -0.123 0.000 1.046 102 T CA 0.688 62.712 62.100 -0.126 0.000 1.139 102 T CB -0.521 68.258 68.868 -0.148 0.000 0.871 102 T HN 0.121 nan 8.240 nan 0.000 0.454 103 L N 1.634 122.815 121.223 -0.071 0.000 2.043 103 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 103 L C 2.693 179.592 176.870 0.049 0.000 1.075 103 L CA 1.655 56.504 54.840 0.016 0.000 0.752 103 L CB -0.664 41.439 42.059 0.073 0.000 0.891 103 L HN 0.250 nan 8.230 nan 0.000 0.432 104 R N -1.268 119.238 120.500 0.010 0.000 2.119 104 R HA -0.095 4.244 4.340 -0.000 0.000 0.222 104 R C 2.226 178.532 176.300 0.010 0.000 1.088 104 R CA 0.794 56.911 56.100 0.027 0.000 0.984 104 R CB -0.224 30.084 30.300 0.013 0.000 0.884 104 R HN 0.345 nan 8.270 nan 0.000 0.447 105 K N 0.327 120.704 120.400 -0.039 0.000 2.025 105 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 105 K C 2.353 178.894 176.600 -0.098 0.000 1.049 105 K CA 1.936 58.194 56.287 -0.049 0.000 0.933 105 K CB -0.162 32.298 32.500 -0.066 0.000 0.714 105 K HN 0.246 nan 8.250 nan 0.000 0.438 106 T N -1.258 113.154 114.554 -0.237 0.000 2.821 106 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 106 T C 1.545 176.025 174.700 -0.368 0.000 1.046 106 T CA 1.073 62.930 62.100 -0.405 0.000 1.139 106 T CB -0.320 68.136 68.868 -0.687 0.000 0.871 106 T HN 0.140 nan 8.240 nan 0.000 0.454 107 F N 1.353 121.313 119.950 0.016 0.000 2.727 107 F HA 0.461 4.988 4.527 -0.000 0.000 0.302 107 F C 1.842 177.674 175.800 0.053 0.000 1.097 107 F CA -0.204 57.814 58.000 0.030 0.000 1.330 107 F CB 0.005 39.011 39.000 0.009 0.000 1.084 107 F HN 0.390 nan 8.300 nan 0.000 0.578 108 G N 1.857 110.762 108.800 0.176 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 -0.006 175.011 174.900 0.194 0.000 1.047 108 G CA -0.319 44.898 45.100 0.196 0.000 0.869 108 G HN 0.323 nan 8.290 nan 0.000 0.502 109 L N 0.082 121.361 121.223 0.092 0.000 2.369 109 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 109 L C 1.619 178.443 176.870 -0.076 0.000 1.108 109 L CA -0.524 54.265 54.840 -0.084 0.000 0.852 109 L CB 0.044 42.037 42.059 -0.109 0.000 1.169 109 L HN 0.331 nan 8.230 nan 0.000 0.452 110 F N 0.819 120.678 119.950 -0.152 0.000 2.727 110 F HA 0.627 5.154 4.527 -0.000 0.000 0.302 110 F C 0.677 176.364 175.800 -0.188 0.000 1.107 110 F CA -0.610 57.305 58.000 -0.142 0.000 1.277 110 F CB 0.154 39.068 39.000 -0.143 0.000 1.079 110 F HN 0.292 nan 8.300 nan 0.000 0.594 111 A N 1.349 123.681 122.820 -0.814 0.000 2.365 111 A HA 0.504 4.824 4.320 -0.000 0.000 0.318 111 A C -1.235 176.032 177.584 -0.528 0.000 1.091 111 A CA -0.711 50.961 52.037 -0.609 0.000 0.763 111 A CB 0.800 19.265 19.000 -0.891 0.000 1.248 111 A HN 0.356 nan 8.150 nan 0.000 0.442 112 N N 2.148 120.639 118.700 -0.349 0.000 2.442 112 N HA 0.458 5.198 4.740 -0.000 0.000 0.274 112 N C -1.623 173.722 175.510 -0.274 0.000 1.002 112 N CA -0.185 52.686 53.050 -0.298 0.000 0.910 112 N CB 1.574 39.946 38.487 -0.192 0.000 1.244 112 N HN 0.311 nan 8.380 nan 0.000 0.492 113 V N 4.507 124.239 119.914 -0.304 0.000 2.350 113 V HA 0.450 4.570 4.120 -0.000 0.000 0.276 113 V C 0.288 176.278 176.094 -0.173 0.000 1.028 113 V CA -0.566 61.573 62.300 -0.269 0.000 0.860 113 V CB 1.020 32.640 31.823 -0.337 0.000 0.990 113 V HN 0.516 nan 8.190 nan 0.000 0.453 114 R N 5.190 125.612 120.500 -0.128 0.000 2.352 114 R HA 0.395 4.735 4.340 -0.000 0.000 0.304 114 R C -2.886 173.393 176.300 -0.036 0.000 1.104 114 R CA -1.754 54.302 56.100 -0.074 0.000 0.991 114 R CB 2.154 32.410 30.300 -0.074 0.000 1.140 114 R HN 0.446 nan 8.270 nan 0.000 0.540 115 P HA 0.259 nan 4.420 nan 0.000 0.278 115 P C -1.119 176.199 177.300 0.029 0.000 1.238 115 P CA -0.424 62.700 63.100 0.039 0.000 0.794 115 P CB 1.309 33.058 31.700 0.082 0.000 0.955 116 A N 2.286 125.124 122.820 0.030 0.000 2.522 116 A HA 0.501 4.821 4.320 -0.000 0.000 0.285 116 A C -0.547 177.061 177.584 0.040 0.000 1.198 116 A CA -0.524 51.528 52.037 0.025 0.000 0.742 116 A CB 0.412 19.409 19.000 -0.004 0.000 1.176 116 A HN 0.424 nan 8.150 nan 0.000 0.444 117 K N 1.524 121.959 120.400 0.058 0.000 2.259 117 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 117 K C -0.200 176.446 176.600 0.077 0.000 0.936 117 K CA -0.420 55.907 56.287 0.068 0.000 0.810 117 K CB 1.495 34.041 32.500 0.076 0.000 1.143 117 K HN 0.581 nan 8.250 nan 0.000 0.427 118 S N 2.853 118.598 115.700 0.075 0.000 2.572 118 S HA 0.170 4.640 4.470 -0.000 0.000 0.279 118 S C 0.111 174.776 174.600 0.107 0.000 1.341 118 S CA -0.459 57.792 58.200 0.084 0.000 1.043 118 S CB 0.276 63.517 63.200 0.068 0.000 0.887 118 S HN 0.356 nan 8.310 nan 0.000 0.516 119 I N 3.281 123.940 120.570 0.148 0.000 2.325 119 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 119 I C 0.646 176.861 176.117 0.163 0.000 1.019 119 I CA -0.583 60.826 61.300 0.181 0.000 1.302 119 I CB 0.468 38.637 38.000 0.282 0.000 1.401 119 I HN 0.514 nan 8.210 nan 0.000 0.485 120 E N 4.577 124.850 120.200 0.122 0.000 2.415 120 E HA 0.220 4.570 4.350 -0.000 0.000 0.260 120 E C 1.219 177.891 176.600 0.120 0.000 1.016 120 E CA 0.698 57.158 56.400 0.100 0.000 0.924 120 E CB 0.560 30.305 29.700 0.074 0.000 0.961 120 E HN 0.898 nan 8.360 nan 0.000 0.459 121 G N 3.344 112.214 108.800 0.115 0.000 2.195 121 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.246 121 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.246 121 G C -0.113 174.914 174.900 0.213 0.000 0.984 121 G CA 0.036 45.212 45.100 0.126 0.000 0.633 121 G HN 0.426 nan 8.290 nan 0.000 0.525 122 F N 2.094 122.068 119.950 0.040 0.000 2.388 122 F HA 0.750 5.277 4.527 -0.000 0.000 0.358 122 F C 0.268 176.091 175.800 0.039 0.000 1.122 122 F CA -2.618 55.407 58.000 0.042 0.000 1.056 122 F CB 1.430 40.462 39.000 0.052 0.000 1.155 122 F HN -0.005 nan 8.300 nan 0.000 0.461 123 K N 4.813 125.095 120.400 -0.197 0.000 2.315 123 K HA 0.286 4.606 4.320 -0.000 0.000 0.291 123 K C -0.346 175.913 176.600 -0.569 0.000 1.074 123 K CA 0.086 56.203 56.287 -0.282 0.000 0.936 123 K CB -0.095 32.340 32.500 -0.108 0.000 1.049 123 K HN 0.757 nan 8.250 nan 0.000 0.471 124 T N -0.492 113.797 114.554 -0.442 0.000 2.940 124 T HA 0.191 4.541 4.350 -0.000 0.000 0.288 124 T C 1.150 175.751 174.700 -0.165 0.000 1.045 124 T CA -0.380 61.514 62.100 -0.343 0.000 1.018 124 T CB 1.334 70.035 68.868 -0.278 0.000 1.151 124 T HN 0.438 nan 8.240 nan 0.000 0.529 125 T N -1.004 113.488 114.554 -0.103 0.000 2.867 125 T HA 0.032 4.382 4.350 -0.000 0.000 0.268 125 T C -0.120 174.423 174.700 -0.261 0.000 1.057 125 T CA 0.767 62.773 62.100 -0.156 0.000 1.136 125 T CB -0.738 68.043 68.868 -0.144 0.000 0.874 125 T HN 0.551 nan 8.240 nan 0.000 0.466 126 Y N 1.066 121.332 120.300 -0.058 0.000 2.457 126 Y HA 0.631 5.181 4.550 -0.000 0.000 0.333 126 Y C 0.404 176.282 175.900 -0.037 0.000 1.119 126 Y CA -1.142 56.937 58.100 -0.036 0.000 1.143 126 Y CB 1.446 39.893 38.460 -0.022 0.000 1.230 126 Y HN 0.149 nan 8.280 nan 0.000 0.469 127 E N 0.417 120.693 120.200 0.127 0.000 2.312 127 E HA 0.297 4.647 4.350 -0.000 0.000 0.267 127 E C -0.913 175.735 176.600 0.079 0.000 0.894 127 E CA -1.012 55.429 56.400 0.068 0.000 0.773 127 E CB 1.759 31.474 29.700 0.024 0.000 1.241 127 E HN 0.708 nan 8.360 nan 0.000 0.432 128 N N -0.389 118.349 118.700 0.063 0.000 2.747 128 N HA -0.186 4.553 4.740 -0.000 0.000 0.249 128 N C -0.514 175.037 175.510 0.069 0.000 1.107 128 N CA 0.588 53.675 53.050 0.061 0.000 0.707 128 N CB -0.917 37.602 38.487 0.054 0.000 1.054 128 N HN 0.258 nan 8.380 nan 0.000 0.555 129 V N -0.417 119.540 119.914 0.072 0.000 2.498 129 V HA 0.523 4.643 4.120 -0.000 0.000 0.279 129 V C -0.146 175.984 176.094 0.060 0.000 1.048 129 V CA -0.003 62.334 62.300 0.063 0.000 0.967 129 V CB 1.792 33.640 31.823 0.041 0.000 0.988 129 V HN 0.189 nan 8.190 nan 0.000 0.473 130 D N 5.564 126.003 120.400 0.065 0.000 2.429 130 D HA 0.368 5.007 4.640 -0.000 0.000 0.255 130 D C -0.929 175.415 176.300 0.074 0.000 1.257 130 D CA -0.168 53.872 54.000 0.067 0.000 0.890 130 D CB 0.587 41.429 40.800 0.069 0.000 1.267 130 D HN 0.637 nan 8.370 nan 0.000 0.521 131 L N 1.345 122.602 121.223 0.056 0.000 2.325 131 L HA 0.703 5.042 4.340 -0.000 0.000 0.278 131 L C -0.298 176.601 176.870 0.048 0.000 1.023 131 L CA -1.141 53.727 54.840 0.046 0.000 0.811 131 L CB 2.337 44.392 42.059 -0.007 0.000 1.249 131 L HN -0.035 nan 8.230 nan 0.000 0.431 132 V N 3.758 123.705 119.914 0.055 0.000 2.482 132 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 132 V C -0.843 175.253 176.094 0.004 0.000 1.026 132 V CA -0.443 61.887 62.300 0.050 0.000 0.856 132 V CB 2.083 33.984 31.823 0.130 0.000 1.001 132 V HN 0.436 nan 8.190 nan 0.000 0.424 133 L N 6.751 127.951 121.223 -0.039 0.000 2.343 133 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 133 L C -0.908 175.907 176.870 -0.091 0.000 0.996 133 L CA -0.056 54.749 54.840 -0.058 0.000 0.831 133 L CB 1.437 43.457 42.059 -0.064 0.000 1.232 133 L HN 0.530 nan 8.230 nan 0.000 0.413 134 I N 5.187 125.707 120.570 -0.084 0.000 2.315 134 I HA 0.502 4.672 4.170 -0.000 0.000 0.291 134 I C 0.052 176.135 176.117 -0.058 0.000 1.006 134 I CA -0.049 61.192 61.300 -0.098 0.000 1.265 134 I CB 1.153 39.114 38.000 -0.064 0.000 1.387 134 I HN 0.653 nan 8.210 nan 0.000 0.475 135 R N 5.048 125.494 120.500 -0.091 0.000 2.711 135 R HA 0.560 4.900 4.340 -0.000 0.000 0.284 135 R C -0.432 175.815 176.300 -0.089 0.000 0.968 135 R CA -0.763 55.288 56.100 -0.082 0.000 0.924 135 R CB 1.406 31.640 30.300 -0.110 0.000 1.162 135 R HN 0.381 nan 8.270 nan 0.000 0.465 136 E N 1.346 121.507 120.200 -0.064 0.000 2.398 136 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 136 E C -0.550 175.966 176.600 -0.139 0.000 1.046 136 E CA 0.113 56.487 56.400 -0.044 0.000 0.908 136 E CB 0.928 30.626 29.700 -0.004 0.000 0.963 136 E HN 0.694 nan 8.360 nan 0.000 0.431 137 N N 0.821 119.472 118.700 -0.081 0.000 2.239 137 N HA 0.035 4.775 4.740 -0.000 0.000 0.208 137 N C 0.987 176.506 175.510 0.016 0.000 1.200 137 N CA 0.214 53.221 53.050 -0.072 0.000 0.895 137 N CB 0.462 38.937 38.487 -0.020 0.000 1.085 137 N HN 0.293 nan 8.380 nan 0.000 0.500 138 T N 1.575 116.145 114.554 0.026 0.000 2.590 138 T HA -0.083 4.267 4.350 -0.000 0.000 0.257 138 T C 1.117 175.835 174.700 0.031 0.000 1.080 138 T CA 1.375 63.508 62.100 0.055 0.000 1.180 138 T CB -0.026 68.878 68.868 0.060 0.000 0.865 138 T HN 0.439 nan 8.240 nan 0.000 0.403 139 E N -0.132 120.054 120.200 -0.023 0.000 3.597 139 E HA 0.505 4.855 4.350 -0.000 0.000 0.372 139 E C 1.245 177.782 176.600 -0.106 0.000 0.630 139 E CA -0.296 56.084 56.400 -0.034 0.000 2.363 139 E CB -0.200 29.485 29.700 -0.026 0.000 2.062 139 E HN 0.409 nan 8.360 nan 0.000 0.569 140 G N 1.353 110.085 108.800 -0.113 0.000 2.547 140 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.271 140 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.271 140 G C 0.631 175.478 174.900 -0.089 0.000 1.209 140 G CA 0.611 45.614 45.100 -0.161 0.000 0.959 140 G HN 0.786 nan 8.290 nan 0.000 0.563 141 E N -0.053 120.088 120.200 -0.098 0.000 2.478 141 E HA 0.025 4.375 4.350 -0.000 0.000 0.198 141 E C 1.716 178.437 176.600 0.202 0.000 1.046 141 E CA 1.205 57.621 56.400 0.026 0.000 0.870 141 E CB -0.054 29.655 29.700 0.014 0.000 0.818 141 E HN 0.580 nan 8.360 nan 0.000 0.527 142 Y N 2.151 122.412 120.300 -0.065 0.000 2.243 142 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 142 Y C 2.525 178.396 175.900 -0.048 0.000 1.124 142 Y CA 0.703 58.769 58.100 -0.056 0.000 1.159 142 Y CB -0.419 38.007 38.460 -0.057 0.000 1.008 142 Y HN 0.154 nan 8.280 nan 0.000 0.527 143 S N -0.140 115.633 115.700 0.122 0.000 2.743 143 S HA 0.306 4.776 4.470 -0.000 0.000 0.230 143 S C 0.931 175.545 174.600 0.022 0.000 0.950 143 S CA -0.103 58.126 58.200 0.047 0.000 0.976 143 S CB -0.858 62.359 63.200 0.029 0.000 0.779 143 S HN 0.224 nan 8.310 nan 0.000 0.487 144 G N 1.021 109.840 108.800 0.032 0.000 2.503 144 G HA2 0.588 4.548 3.960 -0.000 0.000 0.257 144 G HA3 0.588 4.548 3.960 -0.000 0.000 0.257 144 G C -0.636 174.269 174.900 0.008 0.000 1.214 144 G CA -0.720 44.389 45.100 0.015 0.000 0.839 144 G HN 0.516 nan 8.290 nan 0.000 0.559 145 I N 0.646 121.219 120.570 0.006 0.000 2.498 145 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 145 I C -0.321 175.819 176.117 0.038 0.000 1.032 145 I CA -0.471 60.832 61.300 0.004 0.000 1.073 145 I CB 2.329 40.312 38.000 -0.029 0.000 1.251 145 I HN 0.453 nan 8.210 nan 0.000 0.426 146 E N 4.976 125.208 120.200 0.055 0.000 2.212 146 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 146 E C -1.325 175.385 176.600 0.183 0.000 0.902 146 E CA -0.760 55.703 56.400 0.103 0.000 0.779 146 E CB 2.412 32.147 29.700 0.058 0.000 1.172 146 E HN 0.691 nan 8.360 nan 0.000 0.409 147 H N -0.535 118.532 119.070 -0.005 0.000 3.014 147 H HA 0.482 5.038 4.556 -0.000 0.000 0.337 147 H C -1.127 174.199 175.328 -0.003 0.000 1.320 147 H CA -1.003 55.043 56.048 -0.004 0.000 1.128 147 H CB 0.769 30.529 29.762 -0.004 0.000 1.862 147 H HN 0.287 nan 8.280 nan 0.000 0.536 148 I N 3.313 123.811 120.570 -0.120 0.000 2.352 148 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 148 I C 0.438 176.380 176.117 -0.292 0.000 1.036 148 I CA -0.542 60.647 61.300 -0.186 0.000 1.336 148 I CB 1.488 39.447 38.000 -0.067 0.000 1.407 148 I HN 0.523 nan 8.210 nan 0.000 0.497 149 V N 5.506 125.219 119.914 -0.335 0.000 2.326 149 V HA -0.068 4.052 4.120 -0.000 0.000 0.237 149 V C 0.789 176.818 176.094 -0.109 0.000 1.044 149 V CA 0.876 63.019 62.300 -0.261 0.000 1.035 149 V CB 0.089 31.769 31.823 -0.239 0.000 0.675 149 V HN 0.843 nan 8.190 nan 0.000 0.470 150 C N -0.604 118.644 119.300 -0.087 0.000 2.451 150 C HA 0.490 4.950 4.460 -0.000 0.000 0.391 150 C C -0.992 173.969 174.990 -0.048 0.000 1.286 150 C CA -1.258 57.730 59.018 -0.050 0.000 1.935 150 C CB 0.324 28.042 27.740 -0.036 0.000 2.188 150 C HN 0.279 nan 8.230 nan 0.000 0.523 151 P HA 0.046 nan 4.420 nan 0.000 0.216 151 P C 0.977 178.261 177.300 -0.027 0.000 1.150 151 P CA 1.753 64.837 63.100 -0.026 0.000 0.837 151 P CB -0.052 31.637 31.700 -0.018 0.000 0.786 152 G N -1.278 107.505 108.800 -0.029 0.000 3.936 152 G HA2 0.355 4.315 3.960 -0.000 0.000 0.296 152 G HA3 0.355 4.315 3.960 -0.000 0.000 0.296 152 G C -0.633 174.247 174.900 -0.034 0.000 1.121 152 G CA 0.032 45.116 45.100 -0.027 0.000 0.899 152 G HN 0.077 nan 8.290 nan 0.000 0.542 153 V N 1.054 120.939 119.914 -0.049 0.000 2.488 153 V HA 0.289 4.409 4.120 -0.000 0.000 0.293 153 V C -0.410 175.631 176.094 -0.089 0.000 1.027 153 V CA -0.750 61.514 62.300 -0.060 0.000 0.862 153 V CB 1.877 33.662 31.823 -0.063 0.000 1.008 153 V HN 0.010 nan 8.190 nan 0.000 0.428 154 V N 4.751 124.623 119.914 -0.069 0.000 2.407 154 V HA 0.418 4.538 4.120 -0.000 0.000 0.278 154 V C 0.094 176.146 176.094 -0.070 0.000 1.037 154 V CA -0.317 61.937 62.300 -0.076 0.000 0.900 154 V CB 1.474 33.276 31.823 -0.035 0.000 0.983 154 V HN 0.927 nan 8.190 nan 0.000 0.459 155 Q N 2.787 122.526 119.800 -0.103 0.000 2.282 155 Q HA 0.523 4.863 4.340 -0.000 0.000 0.260 155 Q C -0.761 175.285 176.000 0.076 0.000 0.964 155 Q CA -0.376 55.413 55.803 -0.024 0.000 0.880 155 Q CB 1.670 30.379 28.738 -0.049 0.000 1.286 155 Q HN 0.786 nan 8.270 nan 0.000 0.445 156 S N 3.707 119.443 115.700 0.059 0.000 2.501 156 S HA 0.596 5.066 4.470 -0.000 0.000 0.301 156 S C -0.529 174.103 174.600 0.053 0.000 1.096 156 S CA -0.597 57.637 58.200 0.057 0.000 1.063 156 S CB 0.818 64.033 63.200 0.025 0.000 1.042 156 S HN 0.531 nan 8.310 nan 0.000 0.494 157 I N 2.676 123.271 120.570 0.042 0.000 2.436 157 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 157 I C -0.396 175.722 176.117 0.002 0.000 1.010 157 I CA -0.555 60.757 61.300 0.019 0.000 1.098 157 I CB 1.708 39.713 38.000 0.007 0.000 1.266 157 I HN 0.347 nan 8.210 nan 0.000 0.434 158 K N 5.447 125.842 120.400 -0.008 0.000 2.469 158 K HA 0.717 5.037 4.320 -0.000 0.000 0.254 158 K C -1.684 174.902 176.600 -0.025 0.000 0.939 158 K CA -0.799 55.474 56.287 -0.023 0.000 0.812 158 K CB 3.020 35.494 32.500 -0.043 0.000 1.301 158 K HN 0.263 nan 8.250 nan 0.000 0.433 159 L N 2.974 124.180 121.223 -0.029 0.000 2.365 159 L HA 0.593 4.933 4.340 -0.000 0.000 0.273 159 L C -1.254 175.599 176.870 -0.028 0.000 1.000 159 L CA -0.588 54.240 54.840 -0.021 0.000 0.819 159 L CB 1.730 43.781 42.059 -0.013 0.000 1.284 159 L HN 0.626 nan 8.230 nan 0.000 0.418 160 I N 2.283 122.845 120.570 -0.013 0.000 2.582 160 I HA 0.559 4.729 4.170 -0.000 0.000 0.292 160 I C -0.898 175.234 176.117 0.025 0.000 1.066 160 I CA -0.202 61.099 61.300 0.002 0.000 1.053 160 I CB 2.298 40.298 38.000 0.000 0.000 1.241 160 I HN 0.744 nan 8.210 nan 0.000 0.421 161 T N 2.919 117.494 114.554 0.036 0.000 2.887 161 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 161 T C 0.882 175.609 174.700 0.044 0.000 1.021 161 T CA -0.766 61.353 62.100 0.033 0.000 1.000 161 T CB 2.097 70.976 68.868 0.019 0.000 1.034 161 T HN 0.812 nan 8.240 nan 0.000 0.467 162 R N 1.303 121.822 120.500 0.031 0.000 2.096 162 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 162 R C 1.087 177.391 176.300 0.006 0.000 1.139 162 R CA 2.399 58.510 56.100 0.018 0.000 0.952 162 R CB -0.714 29.592 30.300 0.010 0.000 0.854 162 R HN 0.719 nan 8.270 nan 0.000 0.436 163 D N 0.376 120.779 120.400 0.004 0.000 2.104 163 D HA -0.163 4.477 4.640 -0.000 0.000 0.194 163 D C 1.812 178.100 176.300 -0.020 0.000 0.994 163 D CA 1.967 55.962 54.000 -0.008 0.000 0.830 163 D CB -0.393 40.403 40.800 -0.006 0.000 0.959 163 D HN 0.492 nan 8.370 nan 0.000 0.452 164 A N 0.137 122.956 122.820 -0.002 0.000 2.014 164 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 164 A C 2.381 179.980 177.584 0.025 0.000 1.163 164 A CA 1.445 53.480 52.037 -0.002 0.000 0.652 164 A CB -0.264 18.751 19.000 0.026 0.000 0.808 164 A HN 0.139 nan 8.150 nan 0.000 0.449 165 S N -0.523 115.206 115.700 0.049 0.000 2.357 165 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 165 S C 1.231 175.783 174.600 -0.080 0.000 1.031 165 S CA 0.728 58.953 58.200 0.043 0.000 0.982 165 S CB -0.180 63.049 63.200 0.048 0.000 0.853 165 S HN 0.735 nan 8.310 nan 0.000 0.458 166 E N 1.222 121.385 120.200 -0.062 0.000 1.999 166 E HA 0.177 4.526 4.350 -0.000 0.000 0.296 166 E C 0.618 177.198 176.600 -0.033 0.000 1.187 166 E CA 0.052 56.427 56.400 -0.042 0.000 1.229 166 E CB 0.005 29.695 29.700 -0.017 0.000 1.131 166 E HN 0.274 nan 8.360 nan 0.000 0.478 167 R N 1.061 121.542 120.500 -0.030 0.000 2.113 167 R HA -0.095 4.245 4.340 -0.000 0.000 0.031 167 R C 1.367 177.705 176.300 0.063 0.000 0.819 167 R CA 0.892 56.932 56.100 -0.099 0.000 3.350 167 R CB -0.389 29.720 30.300 -0.318 0.000 0.923 167 R HN 0.242 nan 8.270 nan 0.000 0.559 168 V N 0.555 120.544 119.914 0.125 0.000 2.591 168 V HA 0.034 4.153 4.120 -0.000 0.000 0.249 168 V C 2.134 178.306 176.094 0.131 0.000 1.053 168 V CA 1.601 64.037 62.300 0.226 0.000 1.068 168 V CB -0.489 31.450 31.823 0.193 0.000 0.689 168 V HN 0.256 nan 8.190 nan 0.000 0.462 169 I N -0.381 120.193 120.570 0.006 0.000 2.333 169 I HA -0.092 4.078 4.170 -0.000 0.000 0.246 169 I C 3.002 179.100 176.117 -0.032 0.000 1.106 169 I CA 1.144 62.368 61.300 -0.126 0.000 1.411 169 I CB -0.410 37.439 38.000 -0.252 0.000 1.082 169 I HN 0.139 nan 8.210 nan 0.000 0.420 170 R N 0.172 120.736 120.500 0.107 0.000 2.094 170 R HA -0.266 4.074 4.340 -0.000 0.000 0.239 170 R C 2.427 178.816 176.300 0.148 0.000 1.137 170 R CA 2.237 58.443 56.100 0.177 0.000 0.943 170 R CB -0.796 29.631 30.300 0.211 0.000 0.850 170 R HN 0.349 nan 8.270 nan 0.000 0.433 171 Y N 0.920 121.284 120.300 0.107 0.000 2.224 171 Y HA -0.238 4.311 4.550 -0.000 0.000 0.289 171 Y C 2.241 178.185 175.900 0.074 0.000 1.146 171 Y CA 1.432 59.615 58.100 0.138 0.000 1.182 171 Y CB -0.235 38.343 38.460 0.197 0.000 0.983 171 Y HN 0.114 nan 8.280 nan 0.000 0.524 172 A N -0.324 122.540 122.820 0.073 0.000 1.902 172 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 172 A C 2.142 179.646 177.584 -0.135 0.000 1.181 172 A CA 1.586 53.586 52.037 -0.062 0.000 0.623 172 A CB -1.379 17.514 19.000 -0.179 0.000 0.818 172 A HN 0.563 nan 8.150 nan 0.000 0.443 173 F N 0.231 120.057 119.950 -0.205 0.000 2.075 173 F HA -0.173 4.354 4.527 -0.000 0.000 0.297 173 F C 2.603 178.232 175.800 -0.284 0.000 1.113 173 F CA 1.563 59.336 58.000 -0.378 0.000 1.218 173 F CB -0.160 38.263 39.000 -0.960 0.000 0.984 173 F HN 0.262 nan 8.300 nan 0.000 0.472 174 E N -1.102 119.063 120.200 -0.057 0.000 2.265 174 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 174 E C 1.583 178.142 176.600 -0.068 0.000 0.996 174 E CA 1.028 57.425 56.400 -0.005 0.000 0.832 174 E CB -0.273 29.447 29.700 0.033 0.000 0.756 174 E HN 0.557 nan 8.360 nan 0.000 0.491 175 Y N 0.521 120.653 120.300 -0.280 0.000 2.490 175 Y HA 0.103 4.653 4.550 -0.000 0.000 0.285 175 Y C 2.125 177.968 175.900 -0.095 0.000 1.117 175 Y CA 0.706 58.649 58.100 -0.262 0.000 1.262 175 Y CB 0.155 38.394 38.460 -0.368 0.000 1.043 175 Y HN -0.031 nan 8.280 nan 0.000 0.553 176 A N 0.679 123.547 122.820 0.080 0.000 1.898 176 A HA -0.073 4.247 4.320 -0.000 0.000 0.214 176 A C 2.307 179.900 177.584 0.015 0.000 1.183 176 A CA 1.229 53.307 52.037 0.069 0.000 0.622 176 A CB -0.665 18.394 19.000 0.098 0.000 0.824 176 A HN 0.467 nan 8.150 nan 0.000 0.444 177 R N 0.089 120.609 120.500 0.033 0.000 2.083 177 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 177 R C 2.124 178.405 176.300 -0.031 0.000 1.137 177 R CA 1.729 57.847 56.100 0.029 0.000 0.951 177 R CB -0.491 29.857 30.300 0.080 0.000 0.851 177 R HN 0.377 nan 8.270 nan 0.000 0.434 178 A N 1.292 124.058 122.820 -0.090 0.000 2.125 178 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 178 A C 1.913 179.380 177.584 -0.194 0.000 1.156 178 A CA 1.447 53.397 52.037 -0.145 0.000 0.671 178 A CB -0.478 18.407 19.000 -0.192 0.000 0.794 178 A HN 0.658 nan 8.150 nan 0.000 0.459 179 I N -5.680 114.759 120.570 -0.219 0.000 4.009 179 I HA 0.522 4.692 4.170 -0.000 0.000 0.331 179 I C 0.857 176.931 176.117 -0.073 0.000 1.462 179 I CA 0.136 61.330 61.300 -0.176 0.000 1.117 179 I CB -0.077 37.773 38.000 -0.250 0.000 1.091 179 I HN 0.224 nan 8.210 nan 0.000 0.410 180 G N 2.437 111.208 108.800 -0.047 0.000 2.370 180 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.295 180 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.295 180 G C -0.250 174.655 174.900 0.008 0.000 1.045 180 G CA -0.116 44.978 45.100 -0.011 0.000 1.199 180 G HN 0.610 nan 8.290 nan 0.000 0.513 181 R N 0.398 120.911 120.500 0.022 0.000 2.561 181 R HA 0.471 4.811 4.340 -0.000 0.000 0.297 181 R C -1.554 174.779 176.300 0.055 0.000 0.969 181 R CA -1.986 54.139 56.100 0.041 0.000 0.879 181 R CB 2.050 32.384 30.300 0.057 0.000 1.178 181 R HN 0.111 nan 8.270 nan 0.000 0.445 182 P HA -0.084 nan 4.420 nan 0.000 0.215 182 P C -0.597 176.750 177.300 0.079 0.000 1.157 182 P CA 1.113 64.247 63.100 0.057 0.000 0.859 182 P CB 0.356 32.079 31.700 0.039 0.000 0.786 183 R N 0.125 120.667 120.500 0.071 0.000 2.460 183 R HA 0.510 4.850 4.340 -0.000 0.000 0.303 183 R C -0.618 175.729 176.300 0.079 0.000 0.968 183 R CA -0.933 55.215 56.100 0.080 0.000 0.889 183 R CB 1.766 32.097 30.300 0.052 0.000 1.123 183 R HN -0.113 nan 8.270 nan 0.000 0.455 184 V N 2.112 122.071 119.914 0.076 0.000 2.398 184 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 184 V C -0.292 175.799 176.094 -0.005 0.000 1.026 184 V CA -0.624 61.662 62.300 -0.024 0.000 0.868 184 V CB 1.000 32.664 31.823 -0.265 0.000 0.982 184 V HN 0.701 nan 8.190 nan 0.000 0.443 185 I N 6.197 126.783 120.570 0.028 0.000 2.307 185 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 185 I C -0.098 176.058 176.117 0.064 0.000 1.021 185 I CA -0.764 60.580 61.300 0.073 0.000 1.224 185 I CB 1.741 39.829 38.000 0.147 0.000 1.376 185 I HN 0.430 nan 8.210 nan 0.000 0.470 186 V N 7.859 127.821 119.914 0.079 0.000 2.470 186 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 186 V C 0.365 176.594 176.094 0.224 0.000 1.040 186 V CA -0.285 62.111 62.300 0.159 0.000 1.008 186 V CB 1.251 33.164 31.823 0.150 0.000 0.990 186 V HN 0.373 nan 8.190 nan 0.000 0.477 187 V N 6.768 126.795 119.914 0.189 0.000 2.439 187 V HA 0.561 4.681 4.120 -0.000 0.000 0.282 187 V C -0.086 176.088 176.094 0.133 0.000 1.039 187 V CA -0.295 62.071 62.300 0.109 0.000 0.913 187 V CB 1.116 32.927 31.823 -0.020 0.000 0.983 187 V HN 1.189 nan 8.190 nan 0.000 0.460 188 H N 2.764 121.774 119.070 -0.099 0.000 2.933 188 H HA 0.774 5.330 4.556 -0.000 0.000 0.310 188 H C -1.098 174.089 175.328 -0.234 0.000 1.351 188 H CA -1.161 54.823 56.048 -0.107 0.000 1.137 188 H CB 1.527 31.317 29.762 0.045 0.000 1.853 188 H HN 0.341 nan 8.280 nan 0.000 0.539 189 K N 0.349 120.644 120.400 -0.176 0.000 2.238 189 K HA 0.304 4.624 4.320 -0.000 0.000 0.239 189 K C -0.189 176.407 176.600 -0.007 0.000 0.987 189 K CA -0.856 55.309 56.287 -0.203 0.000 0.857 189 K CB 1.939 34.378 32.500 -0.102 0.000 1.154 189 K HN 0.750 nan 8.250 nan 0.000 0.439 190 S N 1.120 116.797 115.700 -0.039 0.000 3.897 190 S HA -0.142 4.328 4.470 -0.000 0.000 0.466 190 S C 1.417 176.091 174.600 0.124 0.000 1.095 190 S CA 1.097 59.317 58.200 0.033 0.000 1.179 190 S CB -0.471 62.738 63.200 0.015 0.000 0.777 190 S HN 0.644 nan 8.310 nan 0.000 0.521 191 T N 4.401 119.082 114.554 0.212 0.000 2.803 191 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 191 T C 1.490 176.247 174.700 0.095 0.000 1.052 191 T CA 1.650 63.858 62.100 0.179 0.000 1.136 191 T CB -0.215 68.739 68.868 0.143 0.000 0.864 191 T HN 0.656 nan 8.240 nan 0.000 0.467 192 I N 0.132 120.747 120.570 0.076 0.000 3.030 192 I HA 0.202 4.372 4.170 -0.000 0.000 0.270 192 I C 2.029 178.172 176.117 0.044 0.000 1.211 192 I CA 0.814 62.145 61.300 0.051 0.000 1.479 192 I CB -0.047 37.977 38.000 0.041 0.000 1.105 192 I HN 0.177 nan 8.210 nan 0.000 0.447 193 Q N 1.294 121.122 119.800 0.047 0.000 2.282 193 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 193 Q C -0.375 175.650 176.000 0.043 0.000 0.878 193 Q CA 0.167 55.993 55.803 0.038 0.000 0.944 193 Q CB 0.553 29.309 28.738 0.030 0.000 1.100 193 Q HN 0.413 nan 8.270 nan 0.000 0.509 194 R N 1.222 121.756 120.500 0.057 0.000 2.521 194 R HA 0.225 4.564 4.340 -0.000 0.000 0.295 194 R C 0.881 177.220 176.300 0.064 0.000 1.183 194 R CA -0.222 55.914 56.100 0.060 0.000 0.957 194 R CB 0.047 30.391 30.300 0.073 0.000 1.171 194 R HN 0.047 nan 8.270 nan 0.000 0.494 195 L N -0.693 120.560 121.223 0.049 0.000 2.622 195 L HA 0.209 4.549 4.340 -0.000 0.000 0.233 195 L C 1.310 178.212 176.870 0.053 0.000 1.156 195 L CA 1.114 55.982 54.840 0.047 0.000 0.866 195 L CB -0.147 41.933 42.059 0.035 0.000 0.980 195 L HN 0.556 nan 8.230 nan 0.000 0.448 196 A N 0.607 123.460 122.820 0.056 0.000 1.898 196 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 196 A C 1.917 179.557 177.584 0.093 0.000 1.183 196 A CA 1.429 53.500 52.037 0.058 0.000 0.622 196 A CB -0.334 18.683 19.000 0.029 0.000 0.824 196 A HN 0.511 nan 8.150 nan 0.000 0.444 197 D N -0.369 120.097 120.400 0.111 0.000 2.234 197 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 197 D C 1.983 178.355 176.300 0.119 0.000 0.962 197 D CA 1.106 55.200 54.000 0.157 0.000 0.855 197 D CB -0.253 40.681 40.800 0.223 0.000 0.951 197 D HN 0.460 nan 8.370 nan 0.000 0.500 198 G N 1.574 110.423 108.800 0.081 0.000 2.432 198 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.219 198 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.219 198 G C 1.677 176.608 174.900 0.051 0.000 1.135 198 G CA 0.213 45.339 45.100 0.043 0.000 0.767 198 G HN 0.271 nan 8.290 nan 0.000 0.550 199 L N -1.425 119.848 121.223 0.083 0.000 2.131 199 L HA 0.248 4.588 4.340 -0.000 0.000 0.206 199 L C 2.480 179.410 176.870 0.100 0.000 1.087 199 L CA 0.962 55.848 54.840 0.077 0.000 0.767 199 L CB -0.199 41.907 42.059 0.078 0.000 0.917 199 L HN 0.170 nan 8.230 nan 0.000 0.441 200 F N -0.329 119.617 119.950 -0.008 0.000 2.146 200 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 200 F C 2.107 177.890 175.800 -0.027 0.000 1.096 200 F CA 1.842 59.838 58.000 -0.007 0.000 1.275 200 F CB -0.182 38.825 39.000 0.011 0.000 1.008 200 F HN -0.147 nan 8.300 nan 0.000 0.480 201 V N 0.461 120.422 119.914 0.077 0.000 2.358 201 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 201 V C 2.100 178.158 176.094 -0.060 0.000 1.047 201 V CA 1.931 64.201 62.300 -0.051 0.000 1.035 201 V CB -0.752 30.977 31.823 -0.156 0.000 0.658 201 V HN 0.316 nan 8.190 nan 0.000 0.452 202 N N 0.257 118.938 118.700 -0.033 0.000 2.104 202 N HA -0.139 4.601 4.740 -0.000 0.000 0.190 202 N C 1.730 177.220 175.510 -0.033 0.000 1.024 202 N CA 1.292 54.329 53.050 -0.022 0.000 0.853 202 N CB -0.599 37.885 38.487 -0.006 0.000 1.008 202 N HN 0.327 nan 8.380 nan 0.000 0.424 203 V N 1.205 121.078 119.914 -0.068 0.000 2.407 203 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 203 V C 2.254 178.306 176.094 -0.070 0.000 1.055 203 V CA 1.706 63.957 62.300 -0.082 0.000 1.049 203 V CB -0.823 30.916 31.823 -0.140 0.000 0.662 203 V HN 0.317 nan 8.190 nan 0.000 0.455 204 A N -0.553 122.196 122.820 -0.120 0.000 1.968 204 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 204 A C 2.259 179.904 177.584 0.101 0.000 1.169 204 A CA 1.516 53.532 52.037 -0.035 0.000 0.638 204 A CB -0.315 18.607 19.000 -0.130 0.000 0.812 204 A HN 0.533 nan 8.150 nan 0.000 0.446 205 K N -0.748 119.678 120.400 0.044 0.000 2.217 205 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 205 K C 1.910 178.540 176.600 0.050 0.000 1.051 205 K CA 1.205 57.526 56.287 0.056 0.000 0.952 205 K CB 0.012 32.527 32.500 0.026 0.000 0.736 205 K HN 0.427 nan 8.250 nan 0.000 0.453 206 E N 1.069 121.293 120.200 0.039 0.000 2.106 206 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 206 E C 1.493 178.122 176.600 0.047 0.000 0.984 206 E CA 0.883 57.301 56.400 0.031 0.000 0.806 206 E CB 0.105 29.817 29.700 0.020 0.000 0.750 206 E HN 0.182 nan 8.360 nan 0.000 0.458 207 L N -0.334 120.948 121.223 0.098 0.000 2.509 207 L HA 0.086 4.426 4.340 -0.000 0.000 0.222 207 L C 2.257 179.134 176.870 0.012 0.000 1.123 207 L CA 0.357 55.279 54.840 0.137 0.000 0.856 207 L CB -0.184 42.046 42.059 0.285 0.000 0.985 207 L HN 0.093 nan 8.230 nan 0.000 0.456 208 S N 1.189 116.903 115.700 0.022 0.000 2.400 208 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 208 S C 2.018 176.562 174.600 -0.095 0.000 1.025 208 S CA 1.647 59.809 58.200 -0.063 0.000 0.993 208 S CB -0.000 63.244 63.200 0.073 0.000 0.808 208 S HN 0.557 nan 8.310 nan 0.000 0.478 209 K N 0.325 120.692 120.400 -0.054 0.000 2.296 209 K HA 0.060 4.380 4.320 -0.000 0.000 0.200 209 K C 1.230 177.756 176.600 -0.124 0.000 1.048 209 K CA 1.032 57.279 56.287 -0.067 0.000 0.966 209 K CB -0.250 32.224 32.500 -0.044 0.000 0.754 209 K HN 0.426 nan 8.250 nan 0.000 0.466 210 E N 0.229 120.328 120.200 -0.169 0.000 2.502 210 E HA -0.021 4.329 4.350 -0.000 0.000 0.194 210 E C -0.683 175.484 176.600 -0.721 0.000 1.062 210 E CA 0.253 56.422 56.400 -0.386 0.000 0.867 210 E CB 0.028 29.480 29.700 -0.412 0.000 0.888 210 E HN 0.357 nan 8.360 nan 0.000 0.510 211 Y N -0.543 119.573 120.300 -0.307 0.000 2.592 211 Y HA 0.236 4.785 4.550 -0.000 0.000 0.354 211 Y C -2.114 173.652 175.900 -0.224 0.000 1.063 211 Y CA -2.215 55.697 58.100 -0.314 0.000 1.205 211 Y CB 1.220 39.331 38.460 -0.581 0.000 1.106 211 Y HN 0.013 nan 8.280 nan 0.000 0.649 212 P HA -0.102 nan 4.420 nan 0.000 0.222 212 P C 1.036 178.338 177.300 0.003 0.000 1.153 212 P CA 1.318 64.400 63.100 -0.031 0.000 0.798 212 P CB 0.388 32.061 31.700 -0.045 0.000 0.796 213 D N -1.440 118.971 120.400 0.019 0.000 2.371 213 D HA -0.047 4.592 4.640 -0.000 0.000 0.221 213 D C 0.292 176.628 176.300 0.060 0.000 0.986 213 D CA 0.661 54.682 54.000 0.036 0.000 0.899 213 D CB -0.123 40.701 40.800 0.040 0.000 0.902 213 D HN 0.100 nan 8.370 nan 0.000 0.530 214 L N 0.823 122.092 121.223 0.076 0.000 2.346 214 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 214 L C -0.139 176.804 176.870 0.123 0.000 1.007 214 L CA -0.688 54.225 54.840 0.122 0.000 0.818 214 L CB 1.996 44.176 42.059 0.201 0.000 1.284 214 L HN -0.258 nan 8.230 nan 0.000 0.424 215 T N 3.765 118.396 114.554 0.128 0.000 2.733 215 T HA 0.414 4.764 4.350 -0.000 0.000 0.294 215 T C -0.254 174.541 174.700 0.159 0.000 0.956 215 T CA -0.303 61.865 62.100 0.114 0.000 0.987 215 T CB 0.731 69.643 68.868 0.073 0.000 0.920 215 T HN 0.302 nan 8.240 nan 0.000 0.470 216 L N 4.679 126.008 121.223 0.176 0.000 2.261 216 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 216 L C -0.066 176.869 176.870 0.108 0.000 1.059 216 L CA 0.062 55.012 54.840 0.183 0.000 0.816 216 L CB 0.033 42.240 42.059 0.245 0.000 1.191 216 L HN 0.577 nan 8.230 nan 0.000 0.431 217 E N 2.648 122.901 120.200 0.088 0.000 2.202 217 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 217 E C -0.569 176.085 176.600 0.091 0.000 0.951 217 E CA -0.749 55.697 56.400 0.078 0.000 0.813 217 E CB 1.470 31.210 29.700 0.066 0.000 1.151 217 E HN 0.658 nan 8.360 nan 0.000 0.398 218 T N -0.526 114.089 114.554 0.102 0.000 2.895 218 T HA 0.562 4.912 4.350 -0.000 0.000 0.283 218 T C -0.308 174.504 174.700 0.187 0.000 1.014 218 T CA -0.827 61.364 62.100 0.153 0.000 1.037 218 T CB 1.742 70.681 68.868 0.118 0.000 1.006 218 T HN 0.473 nan 8.240 nan 0.000 0.468 219 E N 1.609 121.944 120.200 0.224 0.000 2.308 219 E HA 0.428 4.778 4.350 -0.000 0.000 0.275 219 E C -0.841 175.688 176.600 -0.118 0.000 0.890 219 E CA -0.801 55.655 56.400 0.094 0.000 0.754 219 E CB 1.809 31.563 29.700 0.090 0.000 1.207 219 E HN 0.665 nan 8.360 nan 0.000 0.426 220 L N 5.426 126.508 121.223 -0.236 0.000 2.499 220 L HA 0.096 4.436 4.340 -0.000 0.000 0.273 220 L C 1.833 178.523 176.870 -0.300 0.000 1.195 220 L CA 0.322 54.909 54.840 -0.420 0.000 0.882 220 L CB 0.394 42.297 42.059 -0.261 0.000 1.133 220 L HN 0.814 nan 8.230 nan 0.000 0.483 221 I N 1.772 122.110 120.570 -0.387 0.000 2.315 221 I HA -0.330 3.840 4.170 -0.000 0.000 0.251 221 I C 1.546 177.525 176.117 -0.229 0.000 1.125 221 I CA 1.658 62.759 61.300 -0.332 0.000 1.392 221 I CB 0.171 37.859 38.000 -0.520 0.000 1.065 221 I HN 0.788 nan 8.210 nan 0.000 0.424 222 D N 1.143 121.420 120.400 -0.206 0.000 2.103 222 D HA -0.231 4.409 4.640 -0.000 0.000 0.190 222 D C 1.877 178.120 176.300 -0.096 0.000 0.997 222 D CA 1.617 55.537 54.000 -0.133 0.000 0.833 222 D CB -0.520 40.213 40.800 -0.111 0.000 0.961 222 D HN 0.389 nan 8.370 nan 0.000 0.447 223 N N 0.162 118.812 118.700 -0.084 0.000 2.120 223 N HA -0.082 4.657 4.740 -0.000 0.000 0.188 223 N C 1.851 177.355 175.510 -0.011 0.000 1.024 223 N CA 0.784 53.814 53.050 -0.035 0.000 0.852 223 N CB -0.443 38.033 38.487 -0.018 0.000 1.003 223 N HN 0.049 nan 8.380 nan 0.000 0.424 224 S N 0.691 116.365 115.700 -0.043 0.000 2.359 224 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 224 S C 2.220 176.746 174.600 -0.124 0.000 1.035 224 S CA 1.448 59.608 58.200 -0.068 0.000 1.018 224 S CB -0.507 62.609 63.200 -0.140 0.000 0.876 224 S HN 0.401 nan 8.310 nan 0.000 0.448 225 V N 0.853 120.694 119.914 -0.122 0.000 2.667 225 V HA 0.035 4.155 4.120 -0.000 0.000 0.252 225 V C 1.769 177.823 176.094 -0.068 0.000 1.065 225 V CA 1.197 63.427 62.300 -0.117 0.000 1.083 225 V CB -0.604 31.152 31.823 -0.111 0.000 0.692 225 V HN 0.475 nan 8.190 nan 0.000 0.468 226 L N -0.118 121.082 121.223 -0.038 0.000 2.027 226 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 226 L C 2.821 179.708 176.870 0.027 0.000 1.074 226 L CA 2.322 57.159 54.840 -0.006 0.000 0.745 226 L CB -0.427 41.631 42.059 -0.003 0.000 0.898 226 L HN 0.368 nan 8.230 nan 0.000 0.433 227 K N -0.644 119.793 120.400 0.062 0.000 1.985 227 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 227 K C 1.891 178.588 176.600 0.162 0.000 1.047 227 K CA 1.586 57.960 56.287 0.144 0.000 0.932 227 K CB -0.376 32.287 32.500 0.271 0.000 0.716 227 K HN 0.191 nan 8.250 nan 0.000 0.439 228 V N 1.411 121.372 119.914 0.078 0.000 2.469 228 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 228 V C 2.261 178.336 176.094 -0.031 0.000 1.064 228 V CA 1.505 63.785 62.300 -0.033 0.000 1.066 228 V CB -0.388 31.246 31.823 -0.315 0.000 0.667 228 V HN 0.113 nan 8.190 nan 0.000 0.461 229 V N 0.619 120.512 119.914 -0.036 0.000 2.649 229 V HA -0.154 3.965 4.120 -0.000 0.000 0.248 229 V C 2.674 178.833 176.094 0.109 0.000 1.054 229 V CA 2.106 64.388 62.300 -0.030 0.000 1.073 229 V CB -0.664 31.139 31.823 -0.033 0.000 0.699 229 V HN 0.809 nan 8.190 nan 0.000 0.463 230 T N -1.611 113.000 114.554 0.095 0.000 2.857 230 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 230 T C 0.998 175.771 174.700 0.122 0.000 1.048 230 T CA 1.312 63.478 62.100 0.109 0.000 1.139 230 T CB -0.164 68.747 68.868 0.072 0.000 0.874 230 T HN 0.392 nan 8.240 nan 0.000 0.455 231 N N 1.315 120.087 118.700 0.121 0.000 2.710 231 N HA 0.355 5.095 4.740 -0.000 0.000 0.244 231 N C -2.730 172.867 175.510 0.145 0.000 1.321 231 N CA -2.035 51.087 53.050 0.121 0.000 0.758 231 N CB 1.606 40.145 38.487 0.088 0.000 1.284 231 N HN -0.124 nan 8.380 nan 0.000 0.530 232 P HA -0.154 nan 4.420 nan 0.000 0.216 232 P C 1.265 178.657 177.300 0.153 0.000 1.150 232 P CA 1.283 64.453 63.100 0.117 0.000 0.843 232 P CB 0.204 31.943 31.700 0.066 0.000 0.787 233 S N -0.375 115.395 115.700 0.116 0.000 2.442 233 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 233 S C 1.983 176.629 174.600 0.076 0.000 1.007 233 S CA 1.020 59.273 58.200 0.089 0.000 0.965 233 S CB -1.367 61.871 63.200 0.063 0.000 0.773 233 S HN 0.137 nan 8.310 nan 0.000 0.504 234 A N -0.273 122.591 122.820 0.073 0.000 2.216 234 A HA 0.158 4.478 4.320 -0.000 0.000 0.214 234 A C 1.260 178.724 177.584 -0.200 0.000 1.160 234 A CA 0.691 52.691 52.037 -0.062 0.000 0.725 234 A CB -0.684 18.254 19.000 -0.103 0.000 0.784 234 A HN 0.698 nan 8.150 nan 0.000 0.472 235 Y N -1.323 118.986 120.300 0.015 0.000 2.527 235 Y HA 0.074 4.624 4.550 -0.000 0.000 0.247 235 Y C 2.245 178.158 175.900 0.021 0.000 1.138 235 Y CA 0.539 58.648 58.100 0.014 0.000 1.228 235 Y CB 0.248 38.712 38.460 0.005 0.000 1.252 235 Y HN 0.352 nan 8.280 nan 0.000 0.531 236 T N -2.666 111.965 114.554 0.129 0.000 3.160 236 T HA -0.093 4.257 4.350 -0.000 0.000 0.257 236 T C 0.816 175.558 174.700 0.071 0.000 1.147 236 T CA 0.923 63.081 62.100 0.097 0.000 1.064 236 T CB -0.254 68.659 68.868 0.077 0.000 0.949 236 T HN 0.388 nan 8.240 nan 0.000 0.526 237 D N 0.512 120.944 120.400 0.054 0.000 2.424 237 D HA 0.444 5.084 4.640 -0.000 0.000 0.220 237 D C 0.262 176.594 176.300 0.054 0.000 1.150 237 D CA -0.441 53.583 54.000 0.041 0.000 0.831 237 D CB 0.206 41.014 40.800 0.014 0.000 0.981 237 D HN 0.531 nan 8.370 nan 0.000 0.500 238 A N -0.136 122.736 122.820 0.087 0.000 2.539 238 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 238 A C -1.301 176.355 177.584 0.121 0.000 1.073 238 A CA -0.718 51.382 52.037 0.104 0.000 0.700 238 A CB 2.310 21.384 19.000 0.123 0.000 1.296 238 A HN 0.019 nan 8.150 nan 0.000 0.405 239 V N 1.793 121.766 119.914 0.098 0.000 2.384 239 V HA 0.494 4.614 4.120 -0.000 0.000 0.287 239 V C -0.046 176.075 176.094 0.045 0.000 1.020 239 V CA -0.366 61.984 62.300 0.083 0.000 0.850 239 V CB 1.705 33.586 31.823 0.097 0.000 0.987 239 V HN 0.887 nan 8.190 nan 0.000 0.436 240 S N 4.339 120.060 115.700 0.036 0.000 2.480 240 S HA 0.682 5.152 4.470 -0.000 0.000 0.286 240 S C -0.258 174.344 174.600 0.003 0.000 1.180 240 S CA -0.645 57.568 58.200 0.021 0.000 1.075 240 S CB 1.573 64.774 63.200 0.000 0.000 0.996 240 S HN 0.617 nan 8.310 nan 0.000 0.487 241 V N 0.346 120.275 119.914 0.025 0.000 2.667 241 V HA 0.882 5.002 4.120 -0.000 0.000 0.308 241 V C 0.144 176.333 176.094 0.158 0.000 1.048 241 V CA -1.133 61.214 62.300 0.079 0.000 0.928 241 V CB 0.449 32.333 31.823 0.101 0.000 1.004 241 V HN 1.123 nan 8.190 nan 0.000 0.444 242 C N 1.609 120.973 119.300 0.106 0.000 3.171 242 C HA 0.900 5.360 4.460 -0.000 0.000 0.308 242 C C -2.906 171.917 174.990 -0.277 0.000 1.334 242 C CA -1.952 57.053 59.018 -0.023 0.000 1.473 242 C CB 1.588 29.348 27.740 0.034 0.000 1.866 242 C HN 0.709 nan 8.230 nan 0.000 0.465 243 P HA 0.174 nan 4.420 nan 0.000 0.272 243 P C 0.865 177.905 177.300 -0.433 0.000 1.240 243 P CA -0.045 62.631 63.100 -0.707 0.000 0.791 243 P CB 0.471 31.689 31.700 -0.804 0.000 0.978 244 N N 0.653 119.119 118.700 -0.389 0.000 2.192 244 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 244 N C 1.538 176.766 175.510 -0.470 0.000 1.013 244 N CA 0.951 53.747 53.050 -0.423 0.000 0.863 244 N CB -0.234 37.967 38.487 -0.477 0.000 0.990 244 N HN 0.180 nan 8.380 nan 0.000 0.430 245 L N 0.627 121.503 121.223 -0.578 0.000 2.021 245 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 245 L C 1.379 177.919 176.870 -0.550 0.000 1.074 245 L CA 1.851 56.288 54.840 -0.671 0.000 0.760 245 L CB -0.623 40.823 42.059 -1.022 0.000 0.889 245 L HN 0.288 nan 8.230 nan 0.000 0.433 246 Y N -1.808 118.396 120.300 -0.160 0.000 2.462 246 Y HA 0.344 4.894 4.550 -0.000 0.000 0.261 246 Y C 2.206 178.030 175.900 -0.126 0.000 1.146 246 Y CA 0.076 58.099 58.100 -0.129 0.000 1.283 246 Y CB -1.226 37.156 38.460 -0.131 0.000 1.090 246 Y HN 0.081 nan 8.280 nan 0.000 0.526 247 G N 0.770 109.526 108.800 -0.072 0.000 2.491 247 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 247 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 247 G C 1.421 176.289 174.900 -0.055 0.000 1.180 247 G CA 1.561 46.612 45.100 -0.080 0.000 0.774 247 G HN 0.247 nan 8.290 nan 0.000 0.562 248 D N 0.620 120.990 120.400 -0.050 0.000 2.127 248 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 248 D C 2.625 178.918 176.300 -0.013 0.000 1.000 248 D CA 0.998 54.991 54.000 -0.011 0.000 0.839 248 D CB -0.309 40.503 40.800 0.019 0.000 0.955 248 D HN 0.383 nan 8.370 nan 0.000 0.446 249 I N 0.606 121.172 120.570 -0.006 0.000 2.127 249 I HA -0.264 3.906 4.170 -0.000 0.000 0.241 249 I C 2.615 178.716 176.117 -0.027 0.000 1.075 249 I CA 0.737 62.033 61.300 -0.007 0.000 1.334 249 I CB -0.263 37.744 38.000 0.012 0.000 1.040 249 I HN 0.017 nan 8.210 nan 0.000 0.405 250 L N 0.455 121.661 121.223 -0.028 0.000 1.994 250 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 250 L C 2.916 179.746 176.870 -0.068 0.000 1.071 250 L CA 2.021 56.825 54.840 -0.059 0.000 0.745 250 L CB -0.889 41.136 42.059 -0.058 0.000 0.892 250 L HN 0.415 nan 8.230 nan 0.000 0.431 251 S N -0.790 114.876 115.700 -0.056 0.000 2.383 251 S HA -0.234 4.236 4.470 -0.000 0.000 0.229 251 S C 1.466 176.037 174.600 -0.050 0.000 1.030 251 S CA 1.749 59.915 58.200 -0.056 0.000 1.002 251 S CB -0.500 62.667 63.200 -0.054 0.000 0.829 251 S HN 0.370 nan 8.310 nan 0.000 0.467 252 D N 1.009 121.384 120.400 -0.041 0.000 2.277 252 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 252 D C 1.747 178.018 176.300 -0.048 0.000 0.962 252 D CA 0.491 54.471 54.000 -0.035 0.000 0.865 252 D CB -0.192 40.594 40.800 -0.023 0.000 0.939 252 D HN 0.450 nan 8.370 nan 0.000 0.510 253 L N 0.160 121.344 121.223 -0.065 0.000 2.131 253 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 253 L C 1.562 178.360 176.870 -0.120 0.000 1.087 253 L CA 0.950 55.736 54.840 -0.091 0.000 0.767 253 L CB -0.051 41.949 42.059 -0.097 0.000 0.917 253 L HN -0.102 nan 8.230 nan 0.000 0.441 254 N N -0.083 118.552 118.700 -0.110 0.000 2.149 254 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 254 N C 1.842 177.301 175.510 -0.085 0.000 1.019 254 N CA 1.690 54.673 53.050 -0.111 0.000 0.857 254 N CB -0.286 38.147 38.487 -0.091 0.000 0.997 254 N HN 0.299 nan 8.380 nan 0.000 0.426 255 S N -0.596 115.070 115.700 -0.058 0.000 2.489 255 S HA 0.067 4.537 4.470 -0.000 0.000 0.228 255 S C 1.906 176.489 174.600 -0.029 0.000 0.995 255 S CA 0.667 58.851 58.200 -0.028 0.000 0.934 255 S CB -0.125 63.069 63.200 -0.009 0.000 0.771 255 S HN 0.514 nan 8.310 nan 0.000 0.522 256 G N 1.514 110.279 108.800 -0.059 0.000 2.430 256 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.216 256 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.216 256 G C 1.269 176.106 174.900 -0.105 0.000 1.146 256 G CA 0.210 45.276 45.100 -0.057 0.000 0.793 256 G HN 0.401 nan 8.290 nan 0.000 0.537 257 L N 1.390 122.486 121.223 -0.211 0.000 2.023 257 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 257 L C 3.342 180.154 176.870 -0.097 0.000 1.073 257 L CA 1.599 56.219 54.840 -0.366 0.000 0.745 257 L CB -0.504 41.304 42.059 -0.418 0.000 0.900 257 L HN 0.416 nan 8.230 nan 0.000 0.435 258 S N -0.470 115.202 115.700 -0.046 0.000 2.383 258 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 258 S C 1.640 176.268 174.600 0.046 0.000 1.026 258 S CA 0.942 59.153 58.200 0.018 0.000 0.981 258 S CB 0.047 63.261 63.200 0.023 0.000 0.818 258 S HN 0.386 nan 8.310 nan 0.000 0.472 259 A N -0.516 122.330 122.820 0.044 0.000 2.150 259 A HA 0.657 4.977 4.320 -0.000 0.000 0.191 259 A C 1.547 179.168 177.584 0.061 0.000 1.591 259 A CA 0.535 52.614 52.037 0.069 0.000 1.142 259 A CB -0.257 18.801 19.000 0.097 0.000 1.326 259 A HN 1.580 nan 8.150 nan 0.000 0.470 260 G N -0.271 108.557 108.800 0.047 0.000 2.132 260 G HA2 0.101 4.060 3.960 -0.000 0.000 0.234 260 G HA3 0.101 4.060 3.960 -0.000 0.000 0.234 260 G C 0.254 175.179 174.900 0.041 0.000 0.989 260 G CA 0.910 46.038 45.100 0.047 0.000 0.676 260 G HN 2.304 nan 8.290 nan 0.000 0.522 261 S N -2.322 113.402 115.700 0.039 0.000 2.688 261 S HA 0.523 4.993 4.470 -0.000 0.000 0.266 261 S C 0.176 174.801 174.600 0.042 0.000 1.061 261 S CA -0.290 57.932 58.200 0.037 0.000 0.844 261 S CB 0.165 63.389 63.200 0.040 0.000 1.103 261 S HN 0.686 nan 8.310 nan 0.000 0.471 262 L N 1.519 122.771 121.223 0.047 0.000 2.599 262 L HA 0.272 4.612 4.340 -0.000 0.000 0.230 262 L C 2.485 179.420 176.870 0.109 0.000 1.141 262 L CA 1.632 56.510 54.840 0.062 0.000 0.877 262 L CB -2.164 39.929 42.059 0.056 0.000 1.009 262 L HN 1.045 nan 8.230 nan 0.000 0.447 263 G N 0.589 109.441 108.800 0.086 0.000 2.475 263 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 263 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 263 G C 1.333 176.290 174.900 0.095 0.000 1.125 263 G CA 0.498 45.634 45.100 0.061 0.000 0.755 263 G HN 0.448 nan 8.290 nan 0.000 0.565 264 L N 0.918 122.199 121.223 0.097 0.000 2.965 264 L HA 0.273 4.613 4.340 -0.000 0.000 0.254 264 L C -0.237 176.689 176.870 0.093 0.000 1.220 264 L CA -0.280 54.617 54.840 0.094 0.000 1.023 264 L CB 0.554 42.675 42.059 0.103 0.000 1.355 264 L HN -0.090 nan 8.230 nan 0.000 0.545 265 T N 1.882 116.491 114.554 0.092 0.000 2.758 265 T HA 0.414 4.764 4.350 -0.000 0.000 0.285 265 T C -2.507 172.209 174.700 0.028 0.000 0.981 265 T CA -1.357 60.776 62.100 0.054 0.000 0.965 265 T CB 1.841 70.729 68.868 0.032 0.000 0.927 265 T HN -0.107 nan 8.240 nan 0.000 0.448 266 P HA 0.491 nan 4.420 nan 0.000 0.281 266 P C -0.854 176.443 177.300 -0.006 0.000 1.249 266 P CA -0.609 62.505 63.100 0.024 0.000 0.810 266 P CB 0.946 32.687 31.700 0.067 0.000 1.008 267 S N 0.064 115.747 115.700 -0.029 0.000 2.556 267 S HA 0.843 5.313 4.470 -0.000 0.000 0.271 267 S C -1.534 172.978 174.600 -0.146 0.000 1.135 267 S CA -0.868 57.281 58.200 -0.085 0.000 0.858 267 S CB 1.508 64.639 63.200 -0.115 0.000 1.114 267 S HN 0.548 nan 8.310 nan 0.000 0.468 268 A N 2.043 124.706 122.820 -0.262 0.000 2.355 268 A HA 0.767 5.087 4.320 -0.000 0.000 0.317 268 A C -0.827 176.412 177.584 -0.575 0.000 1.094 268 A CA -0.881 50.816 52.037 -0.567 0.000 0.764 268 A CB 1.001 19.682 19.000 -0.532 0.000 1.230 268 A HN 0.800 nan 8.150 nan 0.000 0.448 269 N N 2.103 120.390 118.700 -0.689 0.000 2.626 269 N HA 0.356 5.096 4.740 -0.000 0.000 0.242 269 N C -1.447 173.683 175.510 -0.634 0.000 1.005 269 N CA -0.171 52.552 53.050 -0.544 0.000 0.905 269 N CB 1.300 39.568 38.487 -0.366 0.000 1.128 269 N HN 0.465 nan 8.380 nan 0.000 0.512 270 I N 1.432 121.549 120.570 -0.755 0.000 2.331 270 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 270 I C 1.171 176.746 176.117 -0.903 0.000 0.998 270 I CA -0.318 60.498 61.300 -0.806 0.000 1.267 270 I CB 1.324 38.731 38.000 -0.990 0.000 1.386 270 I HN 0.341 nan 8.210 nan 0.000 0.476 271 G N 3.486 112.014 108.800 -0.455 0.000 2.820 271 G HA2 0.248 4.208 3.960 -0.000 0.000 0.291 271 G HA3 0.248 4.208 3.960 -0.000 0.000 0.291 271 G C 0.756 175.727 174.900 0.118 0.000 1.323 271 G CA -0.248 44.743 45.100 -0.182 0.000 1.055 271 G HN 0.599 nan 8.290 nan 0.000 0.520 272 H N -0.339 118.959 119.070 0.380 0.000 2.387 272 H HA -0.117 4.439 4.556 -0.000 0.000 0.299 272 H C 2.037 177.507 175.328 0.237 0.000 1.099 272 H CA 2.037 58.279 56.048 0.323 0.000 1.315 272 H CB 0.409 30.305 29.762 0.222 0.000 1.380 272 H HN 0.644 nan 8.280 nan 0.000 0.513 273 K N -0.507 120.084 120.400 0.318 0.000 2.494 273 K HA 0.167 4.487 4.320 -0.000 0.000 0.201 273 K C 0.640 177.384 176.600 0.239 0.000 1.338 273 K CA -0.151 56.290 56.287 0.257 0.000 0.935 273 K CB 0.396 33.021 32.500 0.209 0.000 1.514 273 K HN -0.137 nan 8.250 nan 0.000 0.490 274 I N 2.188 122.868 120.570 0.184 0.000 2.945 274 I HA 0.114 4.283 4.170 -0.000 0.000 0.292 274 I C -0.358 175.786 176.117 0.044 0.000 1.093 274 I CA 0.054 61.419 61.300 0.108 0.000 1.336 274 I CB 1.489 39.493 38.000 0.007 0.000 1.435 274 I HN 0.140 nan 8.210 nan 0.000 0.593 275 S N 3.978 119.678 115.700 -0.000 0.000 2.626 275 S HA 0.582 5.052 4.470 -0.000 0.000 0.275 275 S C -0.778 173.727 174.600 -0.159 0.000 1.175 275 S CA -0.549 57.548 58.200 -0.172 0.000 0.982 275 S CB 0.904 63.972 63.200 -0.219 0.000 1.093 275 S HN 0.315 nan 8.310 nan 0.000 0.472 276 I N 3.124 123.469 120.570 -0.375 0.000 2.441 276 I HA 0.560 4.730 4.170 -0.000 0.000 0.295 276 I C -1.197 174.662 176.117 -0.430 0.000 0.994 276 I CA -0.650 60.511 61.300 -0.231 0.000 1.144 276 I CB 1.421 39.297 38.000 -0.207 0.000 1.314 276 I HN 0.498 nan 8.210 nan 0.000 0.445 277 F N 3.770 123.604 119.950 -0.192 0.000 2.520 277 F HA 0.503 5.030 4.527 -0.000 0.000 0.322 277 F C -0.011 175.676 175.800 -0.189 0.000 1.103 277 F CA -0.528 57.366 58.000 -0.176 0.000 0.926 277 F CB 1.911 40.821 39.000 -0.150 0.000 1.154 277 F HN 0.469 nan 8.300 nan 0.000 0.453 278 E N 1.306 121.485 120.200 -0.036 0.000 2.407 278 E HA 0.776 5.126 4.350 -0.000 0.000 0.279 278 E C -1.684 174.844 176.600 -0.121 0.000 1.012 278 E CA -1.470 54.867 56.400 -0.105 0.000 0.800 278 E CB 1.729 31.347 29.700 -0.137 0.000 1.276 278 E HN 0.604 nan 8.360 nan 0.000 0.452 279 A N 0.706 123.410 122.820 -0.192 0.000 2.332 279 A HA 0.461 4.781 4.320 -0.000 0.000 0.258 279 A C 0.843 178.220 177.584 -0.345 0.000 1.087 279 A CA -0.083 51.780 52.037 -0.290 0.000 0.802 279 A CB 0.724 19.414 19.000 -0.517 0.000 1.042 279 A HN 0.999 nan 8.150 nan 0.000 0.489 280 V N -0.999 118.740 119.914 -0.291 0.000 3.528 280 V HA 0.227 4.347 4.120 -0.000 0.000 0.294 280 V C 0.570 176.577 176.094 -0.146 0.000 1.404 280 V CA 0.619 62.806 62.300 -0.188 0.000 1.065 280 V CB -2.099 29.668 31.823 -0.093 0.000 0.904 280 V HN 0.963 nan 8.190 nan 0.000 0.435 281 H N 0.406 119.461 119.070 -0.025 0.000 2.598 281 H HA 0.747 5.303 4.556 -0.000 0.000 0.371 281 H C 0.875 176.188 175.328 -0.025 0.000 1.468 281 H CA 0.067 56.101 56.048 -0.023 0.000 1.454 281 H CB -0.158 29.589 29.762 -0.024 0.000 1.579 281 H HN 0.265 nan 8.280 nan 0.000 0.611 282 G N -1.030 107.887 108.800 0.196 0.000 2.525 282 G HA2 0.251 4.211 3.960 -0.000 0.000 0.287 282 G HA3 0.251 4.211 3.960 -0.000 0.000 0.287 282 G C 0.500 175.482 174.900 0.137 0.000 1.350 282 G CA -0.314 44.851 45.100 0.109 0.000 1.039 282 G HN 0.636 nan 8.290 nan 0.000 0.513 283 S N 0.001 115.739 115.700 0.064 0.000 2.387 283 S HA 0.208 4.677 4.470 -0.000 0.000 0.226 283 S C 1.649 176.268 174.600 0.031 0.000 1.026 283 S CA 1.024 59.253 58.200 0.048 0.000 0.972 283 S CB -0.328 62.885 63.200 0.022 0.000 0.814 283 S HN 1.989 nan 8.310 nan 0.000 0.477 284 A N 1.756 124.587 122.820 0.019 0.000 2.251 284 A HA -0.108 4.212 4.320 -0.000 0.000 0.283 284 A C -1.226 176.352 177.584 -0.010 0.000 1.415 284 A CA 0.530 52.564 52.037 -0.004 0.000 0.742 284 A CB -1.683 17.301 19.000 -0.026 0.000 1.151 284 A HN 0.403 nan 8.150 nan 0.000 0.354 285 P HA -0.066 nan 4.420 nan 0.000 0.219 285 P C 0.732 178.025 177.300 -0.011 0.000 1.150 285 P CA 1.562 64.658 63.100 -0.007 0.000 0.814 285 P CB -0.128 31.570 31.700 -0.004 0.000 0.787 286 D N -1.393 119.000 120.400 -0.012 0.000 2.378 286 D HA -0.076 4.564 4.640 -0.000 0.000 0.227 286 D C 1.160 177.449 176.300 -0.017 0.000 1.012 286 D CA 0.449 54.441 54.000 -0.013 0.000 0.905 286 D CB -0.607 40.186 40.800 -0.011 0.000 0.895 286 D HN 0.150 nan 8.370 nan 0.000 0.532 287 I N -0.365 120.191 120.570 -0.022 0.000 4.147 287 I HA 0.355 4.525 4.170 -0.000 0.000 0.329 287 I C 0.020 176.119 176.117 -0.030 0.000 1.424 287 I CA -0.804 60.479 61.300 -0.029 0.000 1.127 287 I CB -0.064 37.911 38.000 -0.040 0.000 1.128 287 I HN -0.002 nan 8.210 nan 0.000 0.417 288 A N -0.168 122.638 122.820 -0.023 0.000 2.407 288 A HA 0.552 4.871 4.320 -0.000 0.000 0.248 288 A C 1.647 179.220 177.584 -0.020 0.000 1.082 288 A CA 0.465 52.489 52.037 -0.022 0.000 0.785 288 A CB -0.319 18.672 19.000 -0.016 0.000 1.020 288 A HN 1.018 nan 8.150 nan 0.000 0.489 289 G N 0.421 109.209 108.800 -0.020 0.000 2.435 289 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.245 289 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.245 289 G C 0.858 175.748 174.900 -0.017 0.000 1.073 289 G CA 0.888 45.977 45.100 -0.017 0.000 0.638 289 G HN 0.844 nan 8.290 nan 0.000 0.521 290 Q N 0.303 120.091 119.800 -0.019 0.000 2.515 290 Q HA 0.266 4.606 4.340 -0.000 0.000 0.212 290 Q C 1.004 176.992 176.000 -0.019 0.000 0.970 290 Q CA 0.674 56.467 55.803 -0.017 0.000 0.941 290 Q CB 0.055 28.782 28.738 -0.018 0.000 0.998 290 Q HN 0.649 nan 8.270 nan 0.000 0.518 291 D N -0.119 120.268 120.400 -0.022 0.000 2.870 291 D HA -0.170 4.470 4.640 -0.000 0.000 0.228 291 D C 0.093 176.375 176.300 -0.031 0.000 1.147 291 D CA 0.917 54.904 54.000 -0.022 0.000 0.757 291 D CB -0.419 40.375 40.800 -0.010 0.000 1.091 291 D HN 0.259 nan 8.370 nan 0.000 0.429 292 K N -0.797 119.577 120.400 -0.043 0.000 2.358 292 K HA 0.407 4.727 4.320 -0.000 0.000 0.200 292 K C 0.882 177.427 176.600 -0.092 0.000 1.030 292 K CA 0.304 56.557 56.287 -0.057 0.000 1.097 292 K CB 0.789 33.260 32.500 -0.048 0.000 0.862 292 K HN 0.259 nan 8.250 nan 0.000 0.534 293 A N 2.152 124.913 122.820 -0.099 0.000 2.448 293 A HA 0.045 4.365 4.320 -0.000 0.000 0.239 293 A C -0.006 177.457 177.584 -0.203 0.000 1.080 293 A CA 0.019 51.972 52.037 -0.140 0.000 0.779 293 A CB 0.089 19.024 19.000 -0.108 0.000 1.026 293 A HN 0.186 nan 8.150 nan 0.000 0.499 294 N N 1.002 119.546 118.700 -0.260 0.000 2.518 294 N HA 0.411 5.151 4.740 -0.000 0.000 0.254 294 N C -2.465 172.878 175.510 -0.278 0.000 0.979 294 N CA -2.174 50.668 53.050 -0.346 0.000 0.930 294 N CB 1.542 39.828 38.487 -0.335 0.000 1.152 294 N HN 0.162 nan 8.380 nan 0.000 0.505 295 P HA 0.099 nan 4.420 nan 0.000 0.245 295 P C 0.776 178.051 177.300 -0.041 0.000 1.212 295 P CA 0.440 63.480 63.100 -0.100 0.000 0.774 295 P CB 0.348 32.016 31.700 -0.054 0.000 0.999 296 T N -0.379 114.110 114.554 -0.109 0.000 2.746 296 T HA -0.158 4.191 4.350 -0.000 0.000 0.267 296 T C 1.905 176.646 174.700 0.068 0.000 1.039 296 T CA 1.686 63.792 62.100 0.010 0.000 1.142 296 T CB -0.726 68.136 68.868 -0.010 0.000 0.866 296 T HN 0.098 nan 8.240 nan 0.000 0.444 297 A N 1.607 124.477 122.820 0.085 0.000 1.851 297 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 297 A C 2.259 179.891 177.584 0.079 0.000 1.195 297 A CA 1.448 53.559 52.037 0.123 0.000 0.622 297 A CB -1.034 18.125 19.000 0.266 0.000 0.831 297 A HN 0.373 nan 8.150 nan 0.000 0.444 298 L N -0.882 120.390 121.223 0.082 0.000 2.042 298 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 298 L C 2.229 179.112 176.870 0.022 0.000 1.076 298 L CA 1.557 56.407 54.840 0.016 0.000 0.749 298 L CB -0.771 41.292 42.059 0.007 0.000 0.893 298 L HN 0.285 nan 8.230 nan 0.000 0.432 299 L N -0.876 120.386 121.223 0.065 0.000 2.013 299 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 299 L C 2.469 179.414 176.870 0.124 0.000 1.073 299 L CA 1.821 56.728 54.840 0.113 0.000 0.753 299 L CB -1.059 41.095 42.059 0.159 0.000 0.890 299 L HN 0.263 nan 8.230 nan 0.000 0.432 300 L N -1.693 119.595 121.223 0.109 0.000 2.275 300 L HA -0.145 4.194 4.340 -0.000 0.000 0.215 300 L C 2.333 179.265 176.870 0.103 0.000 1.119 300 L CA 0.634 55.540 54.840 0.110 0.000 0.790 300 L CB -0.385 41.736 42.059 0.104 0.000 0.919 300 L HN 0.194 nan 8.230 nan 0.000 0.443 301 S N -0.809 114.940 115.700 0.083 0.000 2.406 301 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 301 S C 2.178 176.804 174.600 0.044 0.000 1.020 301 S CA 1.225 59.486 58.200 0.102 0.000 0.965 301 S CB -0.036 63.204 63.200 0.067 0.000 0.798 301 S HN 0.400 nan 8.310 nan 0.000 0.488 302 S N 1.734 117.454 115.700 0.032 0.000 2.356 302 S HA -0.087 4.383 4.470 -0.000 0.000 0.223 302 S C 2.077 176.746 174.600 0.116 0.000 1.032 302 S CA 1.257 59.499 58.200 0.070 0.000 1.005 302 S CB -0.603 62.716 63.200 0.198 0.000 0.867 302 S HN 0.364 nan 8.310 nan 0.000 0.449 303 V N 2.539 122.532 119.914 0.132 0.000 2.332 303 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 303 V C 2.299 178.420 176.094 0.045 0.000 1.055 303 V CA 1.920 64.278 62.300 0.097 0.000 1.038 303 V CB -0.825 31.060 31.823 0.103 0.000 0.651 303 V HN 0.481 nan 8.190 nan 0.000 0.450 304 M N -1.280 118.358 119.600 0.062 0.000 2.159 304 M HA -0.204 4.276 4.480 -0.000 0.000 0.263 304 M C 2.278 178.505 176.300 -0.122 0.000 1.063 304 M CA 1.995 57.370 55.300 0.125 0.000 1.110 304 M CB -0.412 32.383 32.600 0.327 0.000 1.374 304 M HN 0.357 nan 8.290 nan 0.000 0.411 305 M N 0.504 119.747 119.600 -0.596 0.000 2.077 305 M HA -0.205 4.274 4.480 -0.000 0.000 0.261 305 M C 1.930 177.956 176.300 -0.458 0.000 1.070 305 M CA 1.610 56.198 55.300 -1.186 0.000 1.125 305 M CB -0.023 31.969 32.600 -1.013 0.000 1.339 305 M HN 0.158 nan 8.290 nan 0.000 0.409 306 L N 1.481 122.581 121.223 -0.205 0.000 1.978 306 L HA -0.312 4.028 4.340 -0.000 0.000 0.218 306 L C 2.172 178.984 176.870 -0.097 0.000 1.075 306 L CA 1.929 56.697 54.840 -0.120 0.000 0.767 306 L CB -1.846 40.190 42.059 -0.038 0.000 0.890 306 L HN 0.409 nan 8.230 nan 0.000 0.434 307 N N -1.376 117.308 118.700 -0.028 0.000 2.258 307 N HA -0.245 4.494 4.740 -0.000 0.000 0.187 307 N C 1.863 177.415 175.510 0.071 0.000 1.012 307 N CA 1.143 54.208 53.050 0.025 0.000 0.870 307 N CB -0.366 38.158 38.487 0.062 0.000 0.977 307 N HN 0.600 nan 8.380 nan 0.000 0.434 308 H N -0.323 118.723 119.070 -0.039 0.000 2.512 308 H HA 0.161 4.716 4.556 -0.000 0.000 0.279 308 H C 1.585 176.885 175.328 -0.047 0.000 0.999 308 H CA 0.439 56.509 56.048 0.037 0.000 1.283 308 H CB 0.349 30.208 29.762 0.161 0.000 1.421 308 H HN 0.164 nan 8.280 nan 0.000 0.554 309 M N -1.027 118.404 119.600 -0.282 0.000 2.501 309 M HA 0.104 4.583 4.480 -0.000 0.000 0.261 309 M C 1.545 177.771 176.300 -0.122 0.000 1.129 309 M CA 0.932 56.004 55.300 -0.381 0.000 1.126 309 M CB 1.075 33.315 32.600 -0.600 0.000 1.359 309 M HN 0.500 nan 8.290 nan 0.000 0.471 310 G N 0.603 109.353 108.800 -0.083 0.000 2.218 310 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 310 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 310 G C 0.297 175.190 174.900 -0.012 0.000 0.994 310 G CA -0.491 44.595 45.100 -0.024 0.000 0.637 310 G HN 0.354 nan 8.290 nan 0.000 0.505 311 L N 2.901 124.101 121.223 -0.038 0.000 2.697 311 L HA 0.178 4.518 4.340 -0.000 0.000 0.239 311 L C 2.084 178.980 176.870 0.042 0.000 1.430 311 L CA 0.437 55.301 54.840 0.040 0.000 1.193 311 L CB -0.862 41.202 42.059 0.008 0.000 1.516 311 L HN 0.178 nan 8.230 nan 0.000 0.439 312 T N -1.224 113.339 114.554 0.015 0.000 2.759 312 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 312 T C 1.767 176.452 174.700 -0.024 0.000 1.042 312 T CA 1.427 63.526 62.100 -0.002 0.000 1.140 312 T CB -0.111 68.753 68.868 -0.007 0.000 0.864 312 T HN 0.499 nan 8.240 nan 0.000 0.455 313 N N 1.021 119.685 118.700 -0.060 0.000 2.120 313 N HA -0.105 4.634 4.740 -0.000 0.000 0.188 313 N C 1.764 177.150 175.510 -0.207 0.000 1.024 313 N CA 1.169 54.126 53.050 -0.155 0.000 0.852 313 N CB -0.482 37.860 38.487 -0.242 0.000 1.003 313 N HN 0.564 nan 8.380 nan 0.000 0.424 314 H N 0.673 119.697 119.070 -0.077 0.000 2.428 314 H HA 0.132 4.688 4.556 -0.000 0.000 0.296 314 H C 1.968 177.226 175.328 -0.117 0.000 1.062 314 H CA 1.004 56.979 56.048 -0.122 0.000 1.350 314 H CB -0.047 29.602 29.762 -0.188 0.000 1.403 314 H HN 0.207 nan 8.280 nan 0.000 0.533 315 A N 1.662 124.499 122.820 0.028 0.000 1.851 315 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 315 A C 2.099 179.692 177.584 0.016 0.000 1.195 315 A CA 1.993 54.040 52.037 0.015 0.000 0.622 315 A CB -0.372 18.637 19.000 0.016 0.000 0.831 315 A HN 0.307 nan 8.150 nan 0.000 0.444 316 D N -0.985 119.414 120.400 -0.001 0.000 2.144 316 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 316 D C 2.068 178.365 176.300 -0.004 0.000 0.978 316 D CA 1.410 55.410 54.000 -0.000 0.000 0.833 316 D CB -0.426 40.366 40.800 -0.012 0.000 0.961 316 D HN 0.692 nan 8.370 nan 0.000 0.470 317 Q N 0.551 120.336 119.800 -0.025 0.000 2.014 317 Q HA -0.162 4.178 4.340 -0.000 0.000 0.207 317 Q C 2.204 178.207 176.000 0.006 0.000 0.993 317 Q CA 1.330 57.119 55.803 -0.023 0.000 0.850 317 Q CB -0.098 28.609 28.738 -0.051 0.000 0.916 317 Q HN 0.303 nan 8.270 nan 0.000 0.417 318 I N 0.195 120.776 120.570 0.017 0.000 3.291 318 I HA -0.141 4.029 4.170 -0.000 0.000 0.279 318 I C 2.291 178.455 176.117 0.078 0.000 1.294 318 I CA 0.543 61.875 61.300 0.052 0.000 1.428 318 I CB -0.193 37.842 38.000 0.059 0.000 1.070 318 I HN 0.399 nan 8.210 nan 0.000 0.478 319 Q N 1.018 120.854 119.800 0.061 0.000 2.581 319 Q HA -0.078 4.262 4.340 -0.000 0.000 0.222 319 Q C 1.870 177.902 176.000 0.054 0.000 0.904 319 Q CA 0.292 56.138 55.803 0.071 0.000 0.923 319 Q CB 0.033 28.813 28.738 0.070 0.000 1.117 319 Q HN 0.280 nan 8.270 nan 0.000 0.618 320 N N 1.146 119.867 118.700 0.036 0.000 2.007 320 N HA -0.153 4.587 4.740 -0.000 0.000 0.197 320 N C 1.231 176.755 175.510 0.023 0.000 1.050 320 N CA 2.299 55.365 53.050 0.027 0.000 0.856 320 N CB -0.462 38.033 38.487 0.014 0.000 1.050 320 N HN 0.363 nan 8.380 nan 0.000 0.423 321 A N 0.453 123.281 122.820 0.014 0.000 3.789 321 A HA 0.421 4.740 4.320 -0.000 0.000 0.163 321 A C 1.413 179.002 177.584 0.009 0.000 1.580 321 A CA 1.478 53.520 52.037 0.007 0.000 0.919 321 A CB -1.367 17.631 19.000 -0.002 0.000 1.117 321 A HN 1.066 nan 8.150 nan 0.000 0.453 322 V N -2.009 117.905 119.914 -0.001 0.000 0.694 322 V HA -0.424 3.696 4.120 -0.000 0.000 0.092 322 V C 1.499 177.582 176.094 -0.018 0.000 0.770 322 V CA 2.710 65.008 62.300 -0.004 0.000 3.095 322 V CB -2.112 29.735 31.823 0.040 0.000 0.187 322 V HN 1.588 nan 8.190 nan 0.000 0.062 323 L N -1.943 119.291 121.223 0.018 0.000 2.137 323 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 323 L C 2.550 179.472 176.870 0.087 0.000 1.085 323 L CA 2.526 57.402 54.840 0.060 0.000 0.760 323 L CB -1.372 40.834 42.059 0.244 0.000 0.893 323 L HN 0.750 nan 8.230 nan 0.000 0.434 324 S N -0.515 115.234 115.700 0.080 0.000 2.353 324 S HA -0.226 4.244 4.470 -0.000 0.000 0.222 324 S C 2.098 176.730 174.600 0.054 0.000 1.035 324 S CA 2.139 60.386 58.200 0.079 0.000 1.025 324 S CB -0.431 62.813 63.200 0.073 0.000 0.902 324 S HN 0.656 nan 8.310 nan 0.000 0.440 325 T N 1.467 116.036 114.554 0.024 0.000 2.942 325 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 325 T C 1.774 176.459 174.700 -0.025 0.000 1.062 325 T CA 1.011 63.116 62.100 0.007 0.000 1.139 325 T CB -0.359 68.510 68.868 0.000 0.000 0.883 325 T HN 0.444 nan 8.240 nan 0.000 0.468 326 I N 0.786 121.314 120.570 -0.071 0.000 2.676 326 I HA 0.281 4.451 4.170 -0.000 0.000 0.259 326 I C 2.102 178.149 176.117 -0.116 0.000 1.194 326 I CA 1.280 62.488 61.300 -0.153 0.000 1.473 326 I CB -0.542 37.255 38.000 -0.338 0.000 1.096 326 I HN 0.114 nan 8.210 nan 0.000 0.443 327 A N 0.038 122.844 122.820 -0.023 0.000 2.239 327 A HA 0.148 4.468 4.320 -0.000 0.000 0.209 327 A C 1.452 179.028 177.584 -0.013 0.000 1.171 327 A CA 0.550 52.596 52.037 0.015 0.000 0.768 327 A CB -0.744 18.290 19.000 0.056 0.000 0.790 327 A HN 0.436 nan 8.150 nan 0.000 0.478 328 S N 0.154 115.855 115.700 0.002 0.000 2.422 328 S HA 0.537 5.007 4.470 -0.000 0.000 0.308 328 S C 0.012 174.613 174.600 0.002 0.000 1.097 328 S CA 0.411 58.624 58.200 0.022 0.000 1.099 328 S CB 0.187 63.409 63.200 0.035 0.000 0.976 328 S HN 1.698 nan 8.310 nan 0.000 0.471 329 G N 6.670 115.477 108.800 0.012 0.000 3.353 329 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.682 329 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.682 329 G C -2.498 172.402 174.900 -0.001 0.000 1.192 329 G CA -0.848 44.255 45.100 0.005 0.000 1.111 329 G HN 0.518 nan 8.290 nan 0.000 0.493 330 P HA -0.083 nan 4.420 nan 0.000 0.221 330 P C 1.781 179.086 177.300 0.008 0.000 1.145 330 P CA 1.522 64.628 63.100 0.010 0.000 0.795 330 P CB 0.289 32.006 31.700 0.028 0.000 0.775 331 E N -1.257 118.948 120.200 0.007 0.000 2.478 331 E HA -0.068 4.282 4.350 -0.000 0.000 0.198 331 E C 0.586 177.194 176.600 0.014 0.000 1.046 331 E CA 0.701 57.106 56.400 0.009 0.000 0.870 331 E CB -0.510 29.193 29.700 0.005 0.000 0.818 331 E HN 0.276 nan 8.360 nan 0.000 0.527 332 N N 0.781 119.489 118.700 0.012 0.000 2.725 332 N HA 0.174 4.914 4.740 -0.000 0.000 0.285 332 N C 0.525 176.093 175.510 0.098 0.000 1.353 332 N CA -0.243 52.834 53.050 0.046 0.000 0.805 332 N CB 0.101 38.571 38.487 -0.029 0.000 1.114 332 N HN -0.059 nan 8.380 nan 0.000 0.441 333 R N -0.875 119.728 120.500 0.172 0.000 3.860 333 R HA -0.165 4.174 4.340 -0.000 0.000 0.460 333 R C -0.448 175.884 176.300 0.054 0.000 0.241 333 R CA 1.144 57.292 56.100 0.080 0.000 1.452 333 R CB -2.159 28.075 30.300 -0.109 0.000 1.021 333 R HN 0.700 nan 8.270 nan 0.000 0.555 334 T N -2.358 112.156 114.554 -0.067 0.000 2.693 334 T HA 0.413 4.762 4.350 -0.000 0.000 0.304 334 T C 1.063 175.724 174.700 -0.065 0.000 1.471 334 T CA -0.240 61.812 62.100 -0.080 0.000 0.993 334 T CB 1.420 70.184 68.868 -0.173 0.000 1.554 334 T HN 0.671 nan 8.240 nan 0.000 0.496 335 G N 0.954 109.721 108.800 -0.055 0.000 2.475 335 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.220 335 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.220 335 G C 1.142 176.026 174.900 -0.028 0.000 1.125 335 G CA 1.501 46.581 45.100 -0.034 0.000 0.755 335 G HN 0.917 nan 8.290 nan 0.000 0.565 336 D N 0.887 121.259 120.400 -0.047 0.000 2.144 336 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 336 D C 1.921 178.231 176.300 0.017 0.000 0.978 336 D CA 0.552 54.536 54.000 -0.027 0.000 0.833 336 D CB -0.493 40.272 40.800 -0.058 0.000 0.961 336 D HN 0.400 nan 8.370 nan 0.000 0.470 337 L N 0.544 121.757 121.223 -0.016 0.000 2.851 337 L HA 0.398 4.738 4.340 -0.000 0.000 0.237 337 L C 0.734 177.630 176.870 0.044 0.000 1.257 337 L CA -0.280 54.570 54.840 0.016 0.000 1.061 337 L CB -0.261 41.620 42.059 -0.298 0.000 1.372 337 L HN 0.017 nan 8.230 nan 0.000 0.493 338 A N 0.304 123.158 122.820 0.057 0.000 2.640 338 A HA -0.099 4.221 4.320 -0.000 0.000 0.300 338 A C 0.814 178.413 177.584 0.026 0.000 1.499 338 A CA 0.721 52.792 52.037 0.056 0.000 0.759 338 A CB -1.976 17.085 19.000 0.101 0.000 1.048 338 A HN 0.601 nan 8.150 nan 0.000 0.450 339 G N -1.937 106.859 108.800 -0.007 0.000 2.932 339 G HA2 0.728 4.688 3.960 -0.000 0.000 0.283 339 G HA3 0.728 4.688 3.960 -0.000 0.000 0.283 339 G C 0.707 175.607 174.900 0.001 0.000 1.336 339 G CA 0.639 45.732 45.100 -0.012 0.000 1.056 339 G HN 1.282 nan 8.290 nan 0.000 0.522 340 T N -3.437 111.123 114.554 0.010 0.000 2.969 340 T HA 0.542 4.892 4.350 -0.000 0.000 0.258 340 T C 1.140 175.851 174.700 0.020 0.000 0.962 340 T CA 0.853 62.960 62.100 0.012 0.000 0.903 340 T CB 0.119 68.995 68.868 0.013 0.000 1.177 340 T HN 0.937 nan 8.240 nan 0.000 0.511 341 A N 1.444 124.287 122.820 0.038 0.000 2.366 341 A HA 0.611 4.931 4.320 -0.000 0.000 0.250 341 A C 0.468 178.082 177.584 0.051 0.000 1.099 341 A CA -0.064 52.011 52.037 0.064 0.000 0.794 341 A CB 0.115 19.195 19.000 0.133 0.000 1.056 341 A HN 0.316 nan 8.150 nan 0.000 0.499 342 T N -1.658 112.935 114.554 0.064 0.000 2.942 342 T HA 0.403 4.753 4.350 -0.000 0.000 0.289 342 T C 1.443 176.182 174.700 0.065 0.000 1.044 342 T CA 0.406 62.529 62.100 0.038 0.000 1.023 342 T CB 1.500 70.385 68.868 0.028 0.000 1.123 342 T HN 0.819 nan 8.240 nan 0.000 0.512 343 T N 0.950 115.514 114.554 0.018 0.000 2.881 343 T HA -0.060 4.289 4.350 -0.000 0.000 0.270 343 T C 1.885 176.636 174.700 0.085 0.000 1.068 343 T CA 2.246 64.357 62.100 0.018 0.000 1.131 343 T CB -0.396 68.449 68.868 -0.039 0.000 0.871 343 T HN 0.477 nan 8.240 nan 0.000 0.479 344 S N 1.237 116.976 115.700 0.064 0.000 2.345 344 S HA -0.080 4.389 4.470 -0.000 0.000 0.219 344 S C 2.448 177.100 174.600 0.087 0.000 1.031 344 S CA 1.491 59.731 58.200 0.066 0.000 0.984 344 S CB -0.589 62.634 63.200 0.038 0.000 0.874 344 S HN 0.839 nan 8.310 nan 0.000 0.451 345 S N 1.269 117.019 115.700 0.083 0.000 2.399 345 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 345 S C 1.652 176.304 174.600 0.088 0.000 1.022 345 S CA 0.829 59.070 58.200 0.068 0.000 0.983 345 S CB -0.728 62.505 63.200 0.054 0.000 0.803 345 S HN 0.451 nan 8.310 nan 0.000 0.480 346 F N 3.523 123.469 119.950 -0.007 0.000 2.113 346 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 346 F C 2.879 178.683 175.800 0.007 0.000 1.103 346 F CA 2.095 60.091 58.000 -0.007 0.000 1.248 346 F CB -0.901 38.090 39.000 -0.015 0.000 0.999 346 F HN 0.425 nan 8.300 nan 0.000 0.475 347 T N -1.132 113.575 114.554 0.255 0.000 2.720 347 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 347 T C 1.651 176.383 174.700 0.054 0.000 1.037 347 T CA 1.668 63.873 62.100 0.176 0.000 1.144 347 T CB -0.883 68.074 68.868 0.148 0.000 0.864 347 T HN 0.666 nan 8.240 nan 0.000 0.444 348 E N 1.600 121.816 120.200 0.027 0.000 2.230 348 E HA 0.224 4.574 4.350 -0.000 0.000 0.192 348 E C 2.467 179.040 176.600 -0.046 0.000 0.987 348 E CA 0.629 57.030 56.400 0.001 0.000 0.841 348 E CB -0.486 29.222 29.700 0.012 0.000 0.783 348 E HN 0.634 nan 8.360 nan 0.000 0.481 349 A N 1.678 124.442 122.820 -0.093 0.000 2.024 349 A HA -0.092 4.228 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 1.235 53.180 52.037 -0.153 0.000 0.643 349 A CB -0.564 18.306 19.000 -0.217 0.000 0.806 349 A HN 0.187 nan 8.150 nan 0.000 0.451 350 V N 0.039 119.820 119.914 -0.222 0.000 2.446 350 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 350 V C 2.312 178.372 176.094 -0.057 0.000 1.039 350 V CA 1.588 63.788 62.300 -0.166 0.000 1.045 350 V CB -0.490 31.250 31.823 -0.138 0.000 0.681 350 V HN 0.590 nan 8.190 nan 0.000 0.459 351 I N -0.471 120.085 120.570 -0.023 0.000 2.454 351 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 351 I C 2.544 178.656 176.117 -0.008 0.000 1.156 351 I CA 0.991 62.295 61.300 0.007 0.000 1.433 351 I CB -0.526 37.490 38.000 0.026 0.000 1.082 351 I HN 0.238 nan 8.210 nan 0.000 0.432 352 K N 1.654 122.037 120.400 -0.029 0.000 1.987 352 K HA -0.155 4.164 4.320 -0.000 0.000 0.216 352 K C 1.851 178.436 176.600 -0.026 0.000 1.051 352 K CA 1.528 57.797 56.287 -0.029 0.000 0.942 352 K CB -0.572 31.901 32.500 -0.044 0.000 0.722 352 K HN 0.393 nan 8.250 nan 0.000 0.444 353 R N 1.439 121.918 120.500 -0.036 0.000 2.335 353 R HA 0.103 4.442 4.340 -0.000 0.000 0.223 353 R C 1.099 177.389 176.300 -0.017 0.000 0.940 353 R CA -0.186 55.897 56.100 -0.028 0.000 1.086 353 R CB -1.040 29.238 30.300 -0.036 0.000 1.073 353 R HN 0.069 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 42.070 42.059 0.018 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502