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 3nl2_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDM VDYIGVGTLF PTXXXXXXXX DATA SEQUENCE XXMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGYSATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSXGTNGTS VEDIPCVAVE DATA SEQUENCE AGPIXXXXXX XXXGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.400 176.600 -0.333 0.000 0.988 2 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 2 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 3 F N 1.572 121.499 119.950 -0.038 0.000 2.432 3 F HA 0.665 5.192 4.527 0.000 0.000 0.329 3 F C 1.403 177.270 175.800 0.111 0.000 1.076 3 F CA -0.367 57.607 58.000 -0.044 0.000 1.018 3 F CB 2.491 41.343 39.000 -0.246 0.000 1.201 3 F HN 0.599 nan 8.300 nan 0.000 0.489 4 S N 0.897 116.772 115.700 0.292 0.000 2.585 4 S HA 0.313 4.783 4.470 0.000 0.000 0.277 4 S C 0.811 175.638 174.600 0.378 0.000 1.241 4 S CA -0.900 57.457 58.200 0.261 0.000 1.041 4 S CB 1.502 64.793 63.200 0.152 0.000 0.987 4 S HN 0.726 nan 8.310 nan 0.000 0.512 5 K N 1.070 121.641 120.400 0.285 0.000 2.184 5 K HA -0.253 4.067 4.320 0.000 0.000 0.210 5 K C 1.471 178.255 176.600 0.307 0.000 1.048 5 K CA 2.424 58.845 56.287 0.224 0.000 0.931 5 K CB -0.259 32.315 32.500 0.124 0.000 0.718 5 K HN 0.699 nan 8.250 nan 0.000 0.465 6 E N 0.127 120.479 120.200 0.252 0.000 2.371 6 E HA -0.056 4.294 4.350 0.000 0.000 0.194 6 E C 1.257 177.963 176.600 0.177 0.000 1.012 6 E CA 0.498 57.020 56.400 0.203 0.000 0.860 6 E CB 0.225 30.015 29.700 0.149 0.000 0.811 6 E HN 0.289 nan 8.360 nan 0.000 0.502 7 Q N -0.399 119.517 119.800 0.193 0.000 2.482 7 Q HA 0.055 4.395 4.340 0.000 0.000 0.209 7 Q C -0.466 175.473 176.000 -0.100 0.000 0.961 7 Q CA -0.014 55.840 55.803 0.086 0.000 0.945 7 Q CB 0.083 28.920 28.738 0.165 0.000 1.012 7 Q HN 0.211 nan 8.270 nan 0.000 0.515 8 F N 1.661 121.489 119.950 -0.203 0.000 2.466 8 F HA 0.028 4.555 4.527 0.000 0.000 0.363 8 F C 0.434 175.872 175.800 -0.603 0.000 1.109 8 F CA -0.502 57.184 58.000 -0.523 0.000 1.161 8 F CB 0.483 39.094 39.000 -0.648 0.000 1.117 8 F HN -0.146 nan 8.300 nan 0.000 0.539 9 D N 3.979 124.091 120.400 -0.481 0.000 2.428 9 D HA 0.078 4.719 4.640 0.000 0.000 0.221 9 D C 0.253 176.333 176.300 -0.366 0.000 1.123 9 D CA -0.111 53.704 54.000 -0.308 0.000 0.869 9 D CB 0.233 40.907 40.800 -0.210 0.000 1.032 9 D HN 0.430 nan 8.370 nan 0.000 0.506 10 Y N 1.671 121.919 120.300 -0.086 0.000 2.529 10 Y HA -0.042 4.508 4.550 0.000 0.000 0.290 10 Y C 2.396 178.274 175.900 -0.038 0.000 1.177 10 Y CA -0.149 57.881 58.100 -0.117 0.000 1.305 10 Y CB 0.108 38.505 38.460 -0.106 0.000 1.047 10 Y HN 0.293 nan 8.280 nan 0.000 0.522 11 S N 0.708 116.457 115.700 0.082 0.000 2.432 11 S HA -0.255 4.216 4.470 0.000 0.000 0.266 11 S C 0.631 175.277 174.600 0.076 0.000 1.076 11 S CA 1.556 59.797 58.200 0.068 0.000 1.320 11 S CB -0.665 62.551 63.200 0.027 0.000 1.222 11 S HN 0.268 nan 8.310 nan 0.000 0.439 12 L N 1.312 122.566 121.223 0.051 0.000 2.356 12 L HA 0.414 4.755 4.340 0.000 0.000 0.264 12 L C -1.367 175.567 176.870 0.108 0.000 1.029 12 L CA -0.563 54.315 54.840 0.064 0.000 0.897 12 L CB 0.591 42.666 42.059 0.027 0.000 1.256 12 L HN 0.319 nan 8.230 nan 0.000 0.444 13 Y N 5.433 125.724 120.300 -0.015 0.000 2.535 13 Y HA 0.370 4.920 4.550 0.000 0.000 0.349 13 Y C -0.751 175.131 175.900 -0.030 0.000 0.992 13 Y CA -1.302 56.788 58.100 -0.016 0.000 1.248 13 Y CB 1.076 39.548 38.460 0.020 0.000 1.124 13 Y HN 0.572 nan 8.280 nan 0.000 0.520 14 L N 7.871 129.254 121.223 0.266 0.000 2.312 14 L HA 0.371 4.712 4.340 0.000 0.000 0.287 14 L C -1.050 175.843 176.870 0.039 0.000 1.091 14 L CA -0.138 54.747 54.840 0.075 0.000 0.846 14 L CB 0.249 42.328 42.059 0.032 0.000 1.219 14 L HN 0.331 nan 8.230 nan 0.000 0.439 15 V N 4.565 124.408 119.914 -0.117 0.000 2.389 15 V HA 0.280 4.400 4.120 0.000 0.000 0.264 15 V C 0.812 176.858 176.094 -0.080 0.000 1.049 15 V CA -0.194 62.017 62.300 -0.149 0.000 0.932 15 V CB 0.817 32.466 31.823 -0.290 0.000 1.011 15 V HN 0.880 nan 8.190 nan 0.000 0.475 16 T N 0.943 115.475 114.554 -0.037 0.000 2.897 16 T HA 0.327 4.677 4.350 0.000 0.000 0.294 16 T C -0.381 174.294 174.700 -0.042 0.000 1.004 16 T CA -0.622 61.459 62.100 -0.031 0.000 1.106 16 T CB 1.381 70.240 68.868 -0.015 0.000 0.949 16 T HN 0.632 nan 8.240 nan 0.000 0.520 17 D N 2.013 122.391 120.400 -0.037 0.000 2.408 17 D HA 0.250 4.890 4.640 0.000 0.000 0.261 17 D C 1.095 177.380 176.300 -0.025 0.000 1.190 17 D CA -0.464 53.514 54.000 -0.037 0.000 0.910 17 D CB 1.463 42.243 40.800 -0.034 0.000 1.097 17 D HN 0.543 nan 8.370 nan 0.000 0.522 18 S N 2.027 117.709 115.700 -0.030 0.000 2.380 18 S HA -0.129 4.341 4.470 0.000 0.000 0.229 18 S C 1.566 176.168 174.600 0.004 0.000 1.043 18 S CA 1.629 59.825 58.200 -0.006 0.000 1.038 18 S CB -0.164 63.033 63.200 -0.005 0.000 0.872 18 S HN 0.577 nan 8.310 nan 0.000 0.456 19 G N 1.459 110.255 108.800 -0.007 0.000 3.455 19 G HA2 0.432 4.392 3.960 0.000 0.000 0.250 19 G HA3 0.432 4.392 3.960 0.000 0.000 0.250 19 G C 0.224 175.123 174.900 -0.003 0.000 1.071 19 G CA -0.001 45.097 45.100 -0.003 0.000 1.812 19 G HN 0.695 nan 8.290 nan 0.000 0.643 20 M N -1.517 118.083 119.600 0.001 0.000 5.540 20 M HA 0.343 4.824 4.480 0.000 0.000 0.662 20 M C -1.223 175.080 176.300 0.005 0.000 2.370 20 M CA -0.347 54.954 55.300 0.002 0.000 0.329 20 M CB -0.474 32.127 32.600 0.000 0.000 1.452 20 M HN -0.111 nan 8.290 nan 0.000 0.702 21 I N 3.128 123.704 120.570 0.009 0.000 2.428 21 I HA 0.443 4.613 4.170 0.000 0.000 0.289 21 I C -1.904 174.221 176.117 0.012 0.000 1.019 21 I CA -1.681 59.627 61.300 0.014 0.000 1.351 21 I CB 0.862 38.876 38.000 0.023 0.000 1.412 21 I HN 0.128 nan 8.210 nan 0.000 0.513 22 P HA 0.111 nan 4.420 nan 0.000 0.271 22 P C -0.616 176.691 177.300 0.012 0.000 1.218 22 P CA -0.397 62.709 63.100 0.009 0.000 0.780 22 P CB 0.413 32.118 31.700 0.009 0.000 0.901 23 E N 0.970 121.175 120.200 0.009 0.000 2.437 23 E HA 0.173 4.523 4.350 0.000 0.000 0.263 23 E C 1.143 177.751 176.600 0.013 0.000 1.030 23 E CA 0.937 57.343 56.400 0.010 0.000 0.934 23 E CB -0.129 29.575 29.700 0.006 0.000 0.943 23 E HN 0.810 nan 8.360 nan 0.000 0.444 24 G N 2.366 111.175 108.800 0.015 0.000 2.162 24 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 24 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 24 G C 0.010 174.925 174.900 0.025 0.000 0.976 24 G CA 0.527 45.638 45.100 0.018 0.000 0.655 24 G HN 0.412 nan 8.290 nan 0.000 0.533 25 K N 0.544 120.961 120.400 0.028 0.000 2.422 25 K HA 0.616 4.936 4.320 0.000 0.000 0.251 25 K C 0.309 176.938 176.600 0.048 0.000 0.933 25 K CA -0.188 56.121 56.287 0.037 0.000 0.798 25 K CB 1.890 34.408 32.500 0.029 0.000 1.238 25 K HN 0.240 nan 8.250 nan 0.000 0.428 26 T N -0.889 113.705 114.554 0.067 0.000 2.923 26 T HA 0.223 4.573 4.350 0.000 0.000 0.281 26 T C 0.933 175.686 174.700 0.087 0.000 0.995 26 T CA -0.868 61.285 62.100 0.089 0.000 0.985 26 T CB 0.892 69.835 68.868 0.124 0.000 1.114 26 T HN 0.383 nan 8.240 nan 0.000 0.548 27 L N -0.235 121.048 121.223 0.099 0.000 2.093 27 L HA 0.101 4.442 4.340 0.000 0.000 0.208 27 L C 2.241 179.157 176.870 0.077 0.000 1.085 27 L CA 1.501 56.385 54.840 0.072 0.000 0.755 27 L CB -1.220 40.880 42.059 0.069 0.000 0.904 27 L HN 0.809 nan 8.230 nan 0.000 0.435 28 Y N 0.014 120.321 120.300 0.012 0.000 2.145 28 Y HA -0.156 4.394 4.550 0.000 0.000 0.286 28 Y C 2.339 178.241 175.900 0.003 0.000 1.145 28 Y CA 1.971 60.075 58.100 0.007 0.000 1.148 28 Y CB -0.752 37.718 38.460 0.017 0.000 0.981 28 Y HN 0.227 nan 8.280 nan 0.000 0.507 29 G N -0.281 108.638 108.800 0.198 0.000 2.491 29 G HA2 -0.299 3.662 3.960 0.000 0.000 0.218 29 G HA3 -0.299 3.662 3.960 0.000 0.000 0.218 29 G C 1.451 176.358 174.900 0.013 0.000 1.180 29 G CA 1.181 46.347 45.100 0.110 0.000 0.774 29 G HN 0.335 nan 8.290 nan 0.000 0.562 30 Q N 0.166 119.968 119.800 0.002 0.000 1.967 30 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 30 Q C 3.025 178.980 176.000 -0.074 0.000 0.985 30 Q CA 1.235 57.023 55.803 -0.025 0.000 0.839 30 Q CB -1.256 27.474 28.738 -0.012 0.000 0.906 30 Q HN 0.357 nan 8.270 nan 0.000 0.423 31 V N 1.621 121.473 119.914 -0.104 0.000 2.568 31 V HA -0.256 3.864 4.120 0.000 0.000 0.253 31 V C 2.306 178.249 176.094 -0.252 0.000 1.072 31 V CA 2.021 64.225 62.300 -0.159 0.000 1.084 31 V CB -0.605 31.121 31.823 -0.161 0.000 0.676 31 V HN 0.439 nan 8.190 nan 0.000 0.469 32 E N 0.554 120.579 120.200 -0.292 0.000 2.015 32 E HA -0.188 4.162 4.350 0.000 0.000 0.191 32 E C 2.319 178.803 176.600 -0.193 0.000 0.991 32 E CA 1.269 57.482 56.400 -0.311 0.000 0.802 32 E CB -0.348 29.208 29.700 -0.240 0.000 0.759 32 E HN 0.484 nan 8.360 nan 0.000 0.447 33 A N 0.884 123.644 122.820 -0.101 0.000 1.896 33 A HA -0.223 4.097 4.320 0.000 0.000 0.220 33 A C 2.474 180.015 177.584 -0.072 0.000 1.206 33 A CA 2.239 54.243 52.037 -0.056 0.000 0.647 33 A CB -1.675 17.308 19.000 -0.028 0.000 0.828 33 A HN 0.505 nan 8.150 nan 0.000 0.455 34 G N -1.017 107.730 108.800 -0.089 0.000 2.470 34 G HA2 -0.044 3.916 3.960 0.000 0.000 0.220 34 G HA3 -0.044 3.916 3.960 0.000 0.000 0.220 34 G C 1.500 176.337 174.900 -0.106 0.000 1.121 34 G CA 0.940 45.992 45.100 -0.079 0.000 0.766 34 G HN 0.445 nan 8.290 nan 0.000 0.553 35 L N -0.062 121.047 121.223 -0.190 0.000 1.993 35 L HA -0.012 4.328 4.340 0.000 0.000 0.206 35 L C 2.312 179.116 176.870 -0.110 0.000 1.074 35 L CA 0.912 55.594 54.840 -0.262 0.000 0.746 35 L CB -0.421 41.222 42.059 -0.693 0.000 0.896 35 L HN 0.285 nan 8.230 nan 0.000 0.435 36 Q N 0.695 120.460 119.800 -0.058 0.000 2.336 36 Q HA 0.043 4.383 4.340 0.000 0.000 0.231 36 Q C -0.027 175.993 176.000 0.033 0.000 0.900 36 Q CA 0.207 56.062 55.803 0.087 0.000 0.966 36 Q CB -0.248 28.581 28.738 0.151 0.000 1.219 36 Q HN 0.411 nan 8.270 nan 0.000 0.412 37 N N -1.427 117.277 118.700 0.007 0.000 1.842 37 N HA 0.071 4.811 4.740 0.000 0.000 0.226 37 N C 0.503 176.012 175.510 -0.002 0.000 1.431 37 N CA 0.820 53.872 53.050 0.003 0.000 0.722 37 N CB 1.743 40.228 38.487 -0.004 0.000 1.040 37 N HN 0.415 nan 8.380 nan 0.000 0.534 38 G N 0.466 109.260 108.800 -0.009 0.000 4.373 38 G HA2 -0.096 3.865 3.960 0.000 0.000 0.195 38 G HA3 -0.096 3.865 3.960 0.000 0.000 0.195 38 G C -0.279 174.607 174.900 -0.023 0.000 1.377 38 G CA 0.025 45.119 45.100 -0.010 0.000 0.858 38 G HN 0.018 nan 8.290 nan 0.000 0.307 39 V N 2.998 122.891 119.914 -0.035 0.000 2.742 39 V HA 0.261 4.381 4.120 0.000 0.000 0.302 39 V C 1.688 177.744 176.094 -0.064 0.000 1.133 39 V CA 1.996 64.272 62.300 -0.041 0.000 1.284 39 V CB 0.907 32.698 31.823 -0.054 0.000 0.850 39 V HN 1.019 nan 8.190 nan 0.000 0.494 40 T N 1.826 116.334 114.554 -0.077 0.000 3.111 40 T HA 0.533 4.884 4.350 0.000 0.000 0.284 40 T C -0.420 174.134 174.700 -0.242 0.000 0.983 40 T CA -0.213 61.804 62.100 -0.139 0.000 0.900 40 T CB 0.184 68.976 68.868 -0.125 0.000 1.132 40 T HN 0.367 nan 8.240 nan 0.000 0.531 41 L N 0.905 122.012 121.223 -0.193 0.000 2.666 41 L HA 0.663 5.003 4.340 0.000 0.000 0.259 41 L C -1.929 174.909 176.870 -0.053 0.000 0.919 41 L CA -0.609 54.061 54.840 -0.283 0.000 0.927 41 L CB 2.212 43.917 42.059 -0.591 0.000 1.423 41 L HN 0.033 nan 8.230 nan 0.000 0.426 42 V N 3.989 123.895 119.914 -0.013 0.000 2.540 42 V HA 0.615 4.736 4.120 0.000 0.000 0.302 42 V C -0.615 175.616 176.094 0.229 0.000 1.035 42 V CA -0.498 61.875 62.300 0.122 0.000 0.873 42 V CB 1.813 33.651 31.823 0.025 0.000 0.992 42 V HN 0.827 nan 8.190 nan 0.000 0.428 43 Q N 4.288 124.276 119.800 0.313 0.000 2.333 43 Q HA 0.679 5.020 4.340 0.000 0.000 0.267 43 Q C -1.579 174.505 176.000 0.141 0.000 1.012 43 Q CA -0.612 55.357 55.803 0.276 0.000 0.824 43 Q CB 1.986 30.907 28.738 0.305 0.000 1.290 43 Q HN 0.740 nan 8.270 nan 0.000 0.449 44 I N 3.525 124.188 120.570 0.155 0.000 2.359 44 I HA 0.451 4.621 4.170 0.000 0.000 0.294 44 I C -0.181 176.009 176.117 0.122 0.000 0.987 44 I CA -0.666 60.707 61.300 0.123 0.000 1.225 44 I CB 1.574 39.687 38.000 0.187 0.000 1.366 44 I HN 0.568 nan 8.210 nan 0.000 0.466 45 R N 4.816 125.316 120.500 0.000 0.000 2.589 45 R HA 0.531 4.871 4.340 0.000 0.000 0.293 45 R C -0.901 175.232 176.300 -0.277 0.000 0.963 45 R CA -0.740 55.330 56.100 -0.050 0.000 0.905 45 R CB 1.710 31.983 30.300 -0.046 0.000 1.144 45 R HN 0.391 nan 8.270 nan 0.000 0.459 46 E N 2.035 121.990 120.200 -0.410 0.000 3.074 46 E HA 0.099 4.449 4.350 0.000 0.000 0.287 46 E C -0.451 176.003 176.600 -0.244 0.000 1.194 46 E CA -0.174 55.856 56.400 -0.617 0.000 0.836 46 E CB 1.509 30.182 29.700 -1.712 0.000 1.468 46 E HN 0.697 nan 8.360 nan 0.000 0.383 47 K N -0.256 120.082 120.400 -0.104 0.000 2.446 47 K HA 0.331 4.651 4.320 0.000 0.000 0.203 47 K C 0.783 177.375 176.600 -0.014 0.000 1.027 47 K CA 0.860 57.137 56.287 -0.017 0.000 1.166 47 K CB -0.349 32.153 32.500 0.003 0.000 0.869 47 K HN 0.371 nan 8.250 nan 0.000 0.504 48 D N -1.392 118.987 120.400 -0.036 0.000 2.567 48 D HA 0.613 5.254 4.640 0.000 0.000 0.268 48 D C 0.408 176.711 176.300 0.005 0.000 1.448 48 D CA 0.627 54.620 54.000 -0.013 0.000 0.811 48 D CB 0.011 40.800 40.800 -0.018 0.000 1.192 48 D HN 0.756 nan 8.370 nan 0.000 0.488 49 A N -0.308 122.525 122.820 0.021 0.000 2.507 49 A HA 0.681 5.001 4.320 0.000 0.000 0.284 49 A C -1.519 176.150 177.584 0.141 0.000 1.281 49 A CA -0.395 51.696 52.037 0.090 0.000 0.744 49 A CB 1.149 20.265 19.000 0.193 0.000 1.332 49 A HN 0.035 nan 8.150 nan 0.000 0.454 50 D N 1.295 121.816 120.400 0.203 0.000 2.317 50 D HA 0.284 4.924 4.640 0.000 0.000 0.252 50 D C 1.333 177.798 176.300 0.275 0.000 1.174 50 D CA 0.792 54.912 54.000 0.200 0.000 0.866 50 D CB 1.413 42.315 40.800 0.170 0.000 1.127 50 D HN 0.624 nan 8.370 nan 0.000 0.467 51 T N 0.380 115.073 114.554 0.232 0.000 3.118 51 T HA -0.199 4.151 4.350 0.000 0.000 0.269 51 T C 1.252 176.064 174.700 0.187 0.000 1.166 51 T CA 1.169 63.426 62.100 0.261 0.000 1.073 51 T CB 0.078 69.049 68.868 0.171 0.000 0.884 51 T HN 0.366 nan 8.240 nan 0.000 0.550 52 K N -1.036 119.478 120.400 0.190 0.000 2.287 52 K HA 0.133 4.453 4.320 0.000 0.000 0.199 52 K C 1.823 178.533 176.600 0.185 0.000 1.061 52 K CA 0.156 56.529 56.287 0.142 0.000 0.976 52 K CB -0.244 32.326 32.500 0.117 0.000 0.898 52 K HN 0.323 nan 8.250 nan 0.000 0.492 53 F N 1.573 121.593 119.950 0.116 0.000 2.134 53 F HA -0.151 4.376 4.527 0.000 0.000 0.299 53 F C 1.812 177.726 175.800 0.191 0.000 1.097 53 F CA 0.986 59.054 58.000 0.114 0.000 1.264 53 F CB -0.441 38.606 39.000 0.079 0.000 1.001 53 F HN 0.046 nan 8.300 nan 0.000 0.479 54 F N 1.769 121.635 119.950 -0.140 0.000 2.045 54 F HA -0.318 4.209 4.527 0.000 0.000 0.297 54 F C 2.200 177.871 175.800 -0.216 0.000 1.114 54 F CA 1.945 59.827 58.000 -0.196 0.000 1.207 54 F CB -1.189 37.800 39.000 -0.018 0.000 0.964 54 F HN 0.065 nan 8.300 nan 0.000 0.486 55 I N -0.254 120.344 120.570 0.047 0.000 2.454 55 I HA -0.264 3.906 4.170 0.000 0.000 0.254 55 I C 2.072 178.152 176.117 -0.061 0.000 1.156 55 I CA 1.461 62.708 61.300 -0.088 0.000 1.433 55 I CB -0.584 37.363 38.000 -0.087 0.000 1.082 55 I HN 0.288 nan 8.210 nan 0.000 0.432 56 E N 0.460 120.611 120.200 -0.081 0.000 2.170 56 E HA -0.174 4.176 4.350 0.000 0.000 0.191 56 E C 2.018 178.546 176.600 -0.119 0.000 0.981 56 E CA 0.518 56.870 56.400 -0.079 0.000 0.830 56 E CB 0.081 29.760 29.700 -0.035 0.000 0.775 56 E HN 0.415 nan 8.360 nan 0.000 0.470 57 E N 0.574 120.627 120.200 -0.246 0.000 2.107 57 E HA -0.133 4.218 4.350 0.000 0.000 0.191 57 E C 2.009 178.594 176.600 -0.025 0.000 0.982 57 E CA 0.778 57.065 56.400 -0.188 0.000 0.809 57 E CB 0.026 29.502 29.700 -0.374 0.000 0.756 57 E HN 0.204 nan 8.360 nan 0.000 0.459 58 A N 0.950 123.785 122.820 0.025 0.000 1.902 58 A HA -0.143 4.177 4.320 0.000 0.000 0.217 58 A C 2.145 179.729 177.584 -0.001 0.000 1.181 58 A CA 0.928 52.995 52.037 0.050 0.000 0.623 58 A CB -0.576 18.440 19.000 0.027 0.000 0.818 58 A HN 0.255 nan 8.150 nan 0.000 0.443 59 L N -0.968 120.243 121.223 -0.020 0.000 2.056 59 L HA -0.215 4.125 4.340 0.000 0.000 0.207 59 L C 2.909 179.783 176.870 0.006 0.000 1.078 59 L CA 1.723 56.550 54.840 -0.021 0.000 0.749 59 L CB -0.474 41.572 42.059 -0.021 0.000 0.901 59 L HN 0.587 nan 8.230 nan 0.000 0.433 60 Q N 0.306 120.121 119.800 0.026 0.000 2.170 60 Q HA -0.199 4.141 4.340 0.000 0.000 0.203 60 Q C 2.182 178.290 176.000 0.180 0.000 0.976 60 Q CA 1.441 57.292 55.803 0.080 0.000 0.858 60 Q CB 0.117 28.891 28.738 0.059 0.000 0.907 60 Q HN 0.554 nan 8.270 nan 0.000 0.433 61 I N -0.055 120.584 120.570 0.115 0.000 2.852 61 I HA -0.128 4.042 4.170 0.000 0.000 0.264 61 I C 2.308 178.425 176.117 -0.001 0.000 1.179 61 I CA 0.377 61.722 61.300 0.075 0.000 1.480 61 I CB -0.069 37.954 38.000 0.038 0.000 1.111 61 I HN 0.136 nan 8.210 nan 0.000 0.441 62 K N 1.249 121.624 120.400 -0.042 0.000 2.148 62 K HA -0.168 4.152 4.320 0.000 0.000 0.204 62 K C 1.775 178.259 176.600 -0.194 0.000 1.050 62 K CA 1.201 57.378 56.287 -0.183 0.000 0.942 62 K CB 0.159 32.516 32.500 -0.238 0.000 0.724 62 K HN 0.310 nan 8.250 nan 0.000 0.446 63 E N 0.825 121.007 120.200 -0.031 0.000 2.051 63 E HA -0.191 4.159 4.350 0.000 0.000 0.192 63 E C 2.060 178.738 176.600 0.130 0.000 0.991 63 E CA 0.857 57.296 56.400 0.065 0.000 0.799 63 E CB -0.039 29.720 29.700 0.098 0.000 0.748 63 E HN 0.282 nan 8.360 nan 0.000 0.449 64 L N 0.631 121.936 121.223 0.137 0.000 1.989 64 L HA -0.262 4.079 4.340 0.000 0.000 0.211 64 L C 2.449 179.385 176.870 0.111 0.000 1.071 64 L CA 1.415 56.309 54.840 0.090 0.000 0.749 64 L CB -0.278 41.652 42.059 -0.214 0.000 0.890 64 L HN 0.366 nan 8.230 nan 0.000 0.431 65 C N -0.750 118.574 119.300 0.040 0.000 2.442 65 C HA -0.201 4.259 4.460 0.000 0.000 0.279 65 C C 2.580 177.724 174.990 0.257 0.000 1.237 65 C CA 0.673 59.741 59.018 0.083 0.000 1.722 65 C CB -1.419 26.341 27.740 0.033 0.000 2.056 65 C HN 0.588 nan 8.230 nan 0.000 0.469 66 H N 0.950 120.092 119.070 0.121 0.000 2.431 66 H HA -0.113 4.444 4.556 0.000 0.000 0.297 66 H C 2.306 177.694 175.328 0.101 0.000 1.115 66 H CA 1.839 57.965 56.048 0.129 0.000 1.277 66 H CB -0.789 29.023 29.762 0.084 0.000 1.372 66 H HN 0.521 nan 8.280 nan 0.000 0.516 67 A N 0.014 122.979 122.820 0.241 0.000 1.972 67 A HA -0.167 4.153 4.320 0.000 0.000 0.219 67 A C 1.303 178.904 177.584 0.029 0.000 1.169 67 A CA 1.554 53.667 52.037 0.126 0.000 0.635 67 A CB -0.398 18.682 19.000 0.134 0.000 0.810 67 A HN 0.481 nan 8.150 nan 0.000 0.446 68 H N -1.717 117.384 119.070 0.052 0.000 2.517 68 H HA 0.194 4.750 4.556 0.000 0.000 0.282 68 H C 0.672 176.024 175.328 0.039 0.000 1.023 68 H CA 0.275 56.338 56.048 0.026 0.000 1.169 68 H CB -0.041 29.720 29.762 -0.002 0.000 1.454 68 H HN 0.558 nan 8.280 nan 0.000 0.556 69 N N 0.022 118.827 118.700 0.174 0.000 2.714 69 N HA -0.191 4.550 4.740 0.000 0.000 0.250 69 N C -0.768 174.897 175.510 0.257 0.000 1.117 69 N CA 0.789 53.963 53.050 0.205 0.000 0.719 69 N CB -1.105 37.445 38.487 0.105 0.000 1.081 69 N HN 0.279 nan 8.380 nan 0.000 0.557 70 V N -0.479 119.522 119.914 0.145 0.000 2.459 70 V HA 0.780 4.900 4.120 0.000 0.000 0.295 70 V C -2.230 173.741 176.094 -0.205 0.000 1.029 70 V CA -1.831 60.374 62.300 -0.158 0.000 0.874 70 V CB 1.655 33.400 31.823 -0.130 0.000 0.985 70 V HN 0.007 nan 8.190 nan 0.000 0.438 71 P HA 0.283 nan 4.420 nan 0.000 0.271 71 P C -1.193 176.036 177.300 -0.119 0.000 1.233 71 P CA -0.203 62.579 63.100 -0.530 0.000 0.789 71 P CB 0.562 31.578 31.700 -1.139 0.000 0.951 72 L N 2.393 123.655 121.223 0.066 0.000 2.341 72 L HA 0.543 4.883 4.340 0.000 0.000 0.278 72 L C -1.028 175.935 176.870 0.154 0.000 1.005 72 L CA -0.311 54.577 54.840 0.079 0.000 0.818 72 L CB 0.761 42.843 42.059 0.039 0.000 1.259 72 L HN 0.236 nan 8.230 nan 0.000 0.418 73 I N 5.145 125.828 120.570 0.187 0.000 2.693 73 I HA 0.490 4.660 4.170 0.000 0.000 0.303 73 I C -0.819 175.448 176.117 0.250 0.000 1.025 73 I CA -0.758 60.699 61.300 0.261 0.000 1.086 73 I CB 2.248 40.467 38.000 0.366 0.000 1.268 73 I HN 0.509 nan 8.210 nan 0.000 0.440 74 I N 3.839 124.558 120.570 0.248 0.000 2.533 74 I HA 0.292 4.462 4.170 0.000 0.000 0.290 74 I C -0.640 175.630 176.117 0.256 0.000 1.056 74 I CA -0.308 61.134 61.300 0.237 0.000 1.057 74 I CB 2.093 40.186 38.000 0.155 0.000 1.240 74 I HN 0.555 nan 8.210 nan 0.000 0.423 75 N N 4.215 123.078 118.700 0.271 0.000 2.354 75 N HA 0.352 5.093 4.740 0.000 0.000 0.287 75 N C -1.357 174.301 175.510 0.248 0.000 1.016 75 N CA -0.550 52.648 53.050 0.246 0.000 0.871 75 N CB 1.376 39.978 38.487 0.192 0.000 1.299 75 N HN 0.669 nan 8.380 nan 0.000 0.482 76 D N 1.873 122.401 120.400 0.214 0.000 2.804 76 D HA 0.161 4.801 4.640 0.000 0.000 0.308 76 D C -0.520 175.864 176.300 0.140 0.000 1.371 76 D CA -0.380 53.727 54.000 0.178 0.000 0.823 76 D CB 0.249 41.145 40.800 0.160 0.000 1.126 76 D HN 0.230 nan 8.370 nan 0.000 0.467 77 R N 0.881 121.466 120.500 0.143 0.000 2.391 77 R HA 0.282 4.622 4.340 0.000 0.000 0.310 77 R C 0.436 176.751 176.300 0.025 0.000 1.174 77 R CA -0.510 55.636 56.100 0.076 0.000 1.118 77 R CB 0.482 30.822 30.300 0.065 0.000 1.134 77 R HN 0.130 nan 8.270 nan 0.000 0.524 78 I N 1.974 122.564 120.570 0.033 0.000 2.185 78 I HA -0.393 3.777 4.170 0.000 0.000 0.246 78 I C 1.998 178.111 176.117 -0.007 0.000 1.088 78 I CA 1.746 63.057 61.300 0.018 0.000 1.347 78 I CB -0.344 37.666 38.000 0.016 0.000 1.041 78 I HN 0.563 nan 8.210 nan 0.000 0.415 79 D N 0.627 121.017 120.400 -0.016 0.000 2.084 79 D HA -0.156 4.484 4.640 0.000 0.000 0.194 79 D C 2.097 178.354 176.300 -0.071 0.000 0.990 79 D CA 1.519 55.500 54.000 -0.033 0.000 0.826 79 D CB -1.218 39.568 40.800 -0.024 0.000 0.971 79 D HN 0.231 nan 8.370 nan 0.000 0.453 80 V N 1.044 120.880 119.914 -0.131 0.000 2.453 80 V HA -0.237 3.883 4.120 0.000 0.000 0.252 80 V C 2.709 178.701 176.094 -0.171 0.000 1.068 80 V CA 1.888 64.044 62.300 -0.241 0.000 1.070 80 V CB -1.095 30.402 31.823 -0.543 0.000 0.664 80 V HN 0.448 nan 8.190 nan 0.000 0.461 81 A N -0.507 122.255 122.820 -0.097 0.000 1.841 81 A HA -0.193 4.127 4.320 0.000 0.000 0.214 81 A C 2.246 179.823 177.584 -0.012 0.000 1.195 81 A CA 2.052 54.070 52.037 -0.032 0.000 0.611 81 A CB -0.493 18.518 19.000 0.019 0.000 0.835 81 A HN 0.443 nan 8.150 nan 0.000 0.443 82 M N -0.306 119.289 119.600 -0.009 0.000 2.106 82 M HA -0.224 4.257 4.480 0.000 0.000 0.259 82 M C 2.493 178.788 176.300 -0.009 0.000 1.068 82 M CA 1.574 56.874 55.300 -0.001 0.000 1.100 82 M CB -0.460 32.138 32.600 -0.003 0.000 1.351 82 M HN 0.520 nan 8.290 nan 0.000 0.404 83 A N 0.927 123.729 122.820 -0.031 0.000 1.851 83 A HA -0.165 4.155 4.320 0.000 0.000 0.216 83 A C 1.881 179.446 177.584 -0.031 0.000 1.195 83 A CA 1.937 53.953 52.037 -0.036 0.000 0.622 83 A CB -1.030 17.934 19.000 -0.059 0.000 0.831 83 A HN 0.708 nan 8.150 nan 0.000 0.444 84 I N -3.555 116.988 120.570 -0.045 0.000 3.810 84 I HA 0.489 4.659 4.170 0.000 0.000 0.322 84 I C 0.961 177.075 176.117 -0.006 0.000 1.288 84 I CA 0.373 61.651 61.300 -0.036 0.000 1.143 84 I CB -0.567 37.395 38.000 -0.064 0.000 1.012 84 I HN 0.396 nan 8.210 nan 0.000 0.423 85 G N 1.871 110.680 108.800 0.015 0.000 2.350 85 G HA2 -0.165 3.796 3.960 0.000 0.000 0.298 85 G HA3 -0.165 3.796 3.960 0.000 0.000 0.298 85 G C 0.300 175.249 174.900 0.083 0.000 1.037 85 G CA 0.149 45.281 45.100 0.053 0.000 1.074 85 G HN 0.980 nan 8.290 nan 0.000 0.511 86 A N -0.424 122.439 122.820 0.073 0.000 2.332 86 A HA 0.628 4.948 4.320 0.000 0.000 0.258 86 A C 1.184 178.875 177.584 0.177 0.000 1.087 86 A CA 0.308 52.408 52.037 0.107 0.000 0.802 86 A CB 0.510 19.558 19.000 0.081 0.000 1.042 86 A HN 0.290 nan 8.150 nan 0.000 0.489 87 D N 0.237 120.786 120.400 0.248 0.000 2.333 87 D HA 0.236 4.876 4.640 0.000 0.000 0.208 87 D C 0.774 177.286 176.300 0.354 0.000 0.984 87 D CA 1.575 55.789 54.000 0.356 0.000 0.873 87 D CB 0.463 41.524 40.800 0.435 0.000 0.935 87 D HN 0.739 nan 8.370 nan 0.000 0.521 88 G N 0.648 109.610 108.800 0.269 0.000 2.547 88 G HA2 0.504 4.464 3.960 0.000 0.000 0.291 88 G HA3 0.504 4.464 3.960 0.000 0.000 0.291 88 G C -1.616 173.413 174.900 0.215 0.000 1.471 88 G CA -0.818 44.416 45.100 0.222 0.000 0.798 88 G HN 0.086 nan 8.290 nan 0.000 0.504 89 I N -1.499 119.184 120.570 0.188 0.000 2.569 89 I HA 0.617 4.788 4.170 0.000 0.000 0.290 89 I C -1.423 174.816 176.117 0.203 0.000 1.088 89 I CA -0.992 60.422 61.300 0.191 0.000 1.047 89 I CB 2.620 40.688 38.000 0.113 0.000 1.237 89 I HN 0.566 nan 8.210 nan 0.000 0.421 90 H N 6.398 125.580 119.070 0.187 0.000 2.519 90 H HA 0.636 5.192 4.556 0.000 0.000 0.316 90 H C -1.167 174.241 175.328 0.134 0.000 1.065 90 H CA -0.270 55.877 56.048 0.166 0.000 1.264 90 H CB 1.998 31.911 29.762 0.252 0.000 1.413 90 H HN 0.711 nan 8.280 nan 0.000 0.465 91 V N 2.747 122.675 119.914 0.022 0.000 2.960 91 V HA 0.871 4.991 4.120 0.000 0.000 0.315 91 V C 0.217 176.423 176.094 0.185 0.000 1.087 91 V CA -0.347 62.047 62.300 0.157 0.000 0.982 91 V CB 1.640 33.544 31.823 0.134 0.000 1.039 91 V HN 0.754 nan 8.190 nan 0.000 0.437 92 G N 0.619 109.530 108.800 0.186 0.000 2.671 92 G HA2 0.435 4.395 3.960 0.000 0.000 0.275 92 G HA3 0.435 4.395 3.960 0.000 0.000 0.275 92 G C 0.031 174.973 174.900 0.070 0.000 1.368 92 G CA -0.064 45.087 45.100 0.086 0.000 1.044 92 G HN 0.810 nan 8.290 nan 0.000 0.543 93 Q N -1.109 118.645 119.800 -0.078 0.000 2.245 93 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 93 Q C 1.247 177.293 176.000 0.077 0.000 0.955 93 Q CA 1.325 57.089 55.803 -0.065 0.000 0.870 93 Q CB 0.192 28.821 28.738 -0.181 0.000 0.945 93 Q HN 0.499 nan 8.270 nan 0.000 0.461 94 D N 0.144 120.580 120.400 0.060 0.000 2.349 94 D HA 0.050 4.691 4.640 0.000 0.000 0.214 94 D C -0.421 175.929 176.300 0.084 0.000 1.063 94 D CA 0.151 54.189 54.000 0.065 0.000 0.847 94 D CB 0.239 41.063 40.800 0.042 0.000 0.933 94 D HN 0.220 nan 8.370 nan 0.000 0.513 95 D N -0.013 120.456 120.400 0.116 0.000 2.529 95 D HA 0.102 4.742 4.640 0.000 0.000 0.273 95 D C 0.677 177.044 176.300 0.111 0.000 1.197 95 D CA -0.589 53.479 54.000 0.112 0.000 1.070 95 D CB 0.869 41.745 40.800 0.127 0.000 1.134 95 D HN -0.068 nan 8.370 nan 0.000 0.590 96 M N 1.289 120.936 119.600 0.080 0.000 2.286 96 M HA 0.025 4.505 4.480 0.000 0.000 0.365 96 M C -2.208 174.113 176.300 0.034 0.000 1.443 96 M CA -0.479 54.850 55.300 0.048 0.000 0.951 96 M CB 0.350 32.967 32.600 0.028 0.000 1.961 96 M HN -0.064 nan 8.290 nan 0.000 0.468 97 P HA -0.116 nan 4.420 nan 0.000 0.264 97 P C 0.576 177.811 177.300 -0.110 0.000 1.179 97 P CA -0.006 63.078 63.100 -0.025 0.000 0.763 97 P CB 0.319 32.007 31.700 -0.020 0.000 0.806 98 I N 5.112 125.541 120.570 -0.236 0.000 2.163 98 I HA -0.107 4.063 4.170 0.000 0.000 0.240 98 I C -0.578 175.416 176.117 -0.206 0.000 1.081 98 I CA 1.781 62.894 61.300 -0.311 0.000 1.353 98 I CB -2.733 34.925 38.000 -0.570 0.000 1.054 98 I HN 0.369 nan 8.210 nan 0.000 0.407 99 P HA -0.225 nan 4.420 nan 0.000 0.217 99 P C 2.056 179.299 177.300 -0.095 0.000 1.158 99 P CA 1.922 64.946 63.100 -0.128 0.000 0.887 99 P CB -0.196 31.441 31.700 -0.104 0.000 0.792 100 M N -1.393 118.159 119.600 -0.080 0.000 2.106 100 M HA -0.167 4.313 4.480 0.000 0.000 0.259 100 M C 2.411 178.679 176.300 -0.053 0.000 1.068 100 M CA 1.858 57.126 55.300 -0.054 0.000 1.100 100 M CB -0.843 31.735 32.600 -0.038 0.000 1.351 100 M HN -0.104 nan 8.290 nan 0.000 0.404 101 I N -0.797 119.732 120.570 -0.068 0.000 2.202 101 I HA -0.257 3.913 4.170 0.000 0.000 0.242 101 I C 2.667 178.749 176.117 -0.058 0.000 1.091 101 I CA 0.934 62.199 61.300 -0.058 0.000 1.368 101 I CB -0.454 37.501 38.000 -0.075 0.000 1.058 101 I HN 0.226 nan 8.210 nan 0.000 0.410 102 R N 1.797 122.248 120.500 -0.081 0.000 2.083 102 R HA -0.184 4.157 4.340 0.000 0.000 0.237 102 R C 2.145 178.411 176.300 -0.055 0.000 1.137 102 R CA 1.684 57.739 56.100 -0.075 0.000 0.951 102 R CB -0.604 29.636 30.300 -0.100 0.000 0.851 102 R HN 0.179 nan 8.270 nan 0.000 0.434 103 K N -0.052 120.315 120.400 -0.055 0.000 2.127 103 K HA -0.162 4.159 4.320 0.000 0.000 0.208 103 K C 1.914 178.496 176.600 -0.030 0.000 1.047 103 K CA 1.865 58.127 56.287 -0.041 0.000 0.927 103 K CB -0.166 32.310 32.500 -0.040 0.000 0.716 103 K HN 0.243 nan 8.250 nan 0.000 0.450 104 L N 0.089 121.296 121.223 -0.027 0.000 2.068 104 L HA -0.097 4.244 4.340 0.000 0.000 0.204 104 L C 2.284 179.147 176.870 -0.012 0.000 1.076 104 L CA 0.709 55.539 54.840 -0.017 0.000 0.753 104 L CB -0.410 41.640 42.059 -0.014 0.000 0.910 104 L HN 0.048 nan 8.230 nan 0.000 0.439 105 V N -2.537 117.369 119.914 -0.013 0.000 3.406 105 V HA 0.384 4.504 4.120 0.000 0.000 0.263 105 V C 1.165 177.258 176.094 -0.003 0.000 1.172 105 V CA 0.057 62.356 62.300 -0.002 0.000 1.140 105 V CB -1.371 30.454 31.823 0.004 0.000 0.784 105 V HN 0.479 nan 8.190 nan 0.000 0.467 106 G N 1.069 109.860 108.800 -0.015 0.000 2.916 106 G HA2 -0.159 3.801 3.960 0.000 0.000 0.533 106 G HA3 -0.159 3.801 3.960 0.000 0.000 0.533 106 G C -2.128 172.764 174.900 -0.014 0.000 1.516 106 G CA -0.253 44.837 45.100 -0.017 0.000 0.944 106 G HN 0.519 nan 8.290 nan 0.000 0.555 107 P HA 0.312 nan 4.420 nan 0.000 0.285 107 P C 0.571 177.878 177.300 0.012 0.000 1.282 107 P CA 0.795 63.887 63.100 -0.014 0.000 0.778 107 P CB 0.193 31.881 31.700 -0.020 0.000 1.222 108 D N -4.655 115.761 120.400 0.027 0.000 2.265 108 D HA -0.153 4.487 4.640 0.000 0.000 0.165 108 D C 0.188 176.543 176.300 0.091 0.000 1.190 108 D CA 1.360 55.396 54.000 0.060 0.000 1.121 108 D CB -1.357 39.474 40.800 0.053 0.000 1.158 108 D HN 0.334 nan 8.370 nan 0.000 0.481 109 M N 1.293 120.931 119.600 0.065 0.000 2.404 109 M HA 0.436 4.916 4.480 0.000 0.000 0.338 109 M C -0.609 175.710 176.300 0.032 0.000 1.150 109 M CA -0.773 54.576 55.300 0.082 0.000 1.016 109 M CB 1.889 34.535 32.600 0.076 0.000 1.672 109 M HN -0.206 nan 8.290 nan 0.000 0.448 110 V N 5.900 125.821 119.914 0.012 0.000 2.555 110 V HA 0.235 4.355 4.120 0.000 0.000 0.286 110 V C 0.003 176.102 176.094 0.009 0.000 1.044 110 V CA 0.038 62.294 62.300 -0.075 0.000 1.026 110 V CB 0.938 32.541 31.823 -0.366 0.000 0.981 110 V HN 0.680 nan 8.190 nan 0.000 0.480 111 I N 4.582 125.131 120.570 -0.036 0.000 2.354 111 I HA 0.448 4.619 4.170 0.000 0.000 0.286 111 I C 0.771 176.707 176.117 -0.302 0.000 1.007 111 I CA -0.183 61.052 61.300 -0.107 0.000 1.167 111 I CB 1.506 39.423 38.000 -0.138 0.000 1.320 111 I HN 0.703 nan 8.210 nan 0.000 0.458 112 G N 5.414 113.930 108.800 -0.474 0.000 2.356 112 G HA2 0.367 4.328 3.960 0.000 0.000 0.298 112 G HA3 0.367 4.328 3.960 0.000 0.000 0.298 112 G C -1.850 172.548 174.900 -0.836 0.000 1.145 112 G CA -0.178 44.181 45.100 -1.235 0.000 0.850 112 G HN 0.509 nan 8.290 nan 0.000 0.487 113 W N 1.502 122.273 121.300 -0.882 0.000 2.736 113 W HA 0.592 5.252 4.660 0.000 0.000 0.335 113 W C -0.286 176.020 176.519 -0.355 0.000 1.059 113 W CA -1.317 55.708 57.345 -0.533 0.000 1.226 113 W CB 2.166 31.451 29.460 -0.293 0.000 1.416 113 W HN 0.375 nan 8.180 nan 0.000 0.505 114 S N 3.303 118.810 115.700 -0.321 0.000 2.409 114 S HA 0.425 4.895 4.470 0.000 0.000 0.308 114 S C -0.446 173.889 174.600 -0.442 0.000 1.080 114 S CA -0.486 57.596 58.200 -0.197 0.000 1.081 114 S CB 0.148 63.334 63.200 -0.023 0.000 1.009 114 S HN 0.206 nan 8.310 nan 0.000 0.502 115 V N 2.617 122.334 119.914 -0.329 0.000 2.547 115 V HA 0.697 4.817 4.120 0.000 0.000 0.299 115 V C 1.092 177.035 176.094 -0.251 0.000 1.040 115 V CA -0.308 61.786 62.300 -0.342 0.000 0.913 115 V CB 1.808 33.487 31.823 -0.240 0.000 0.992 115 V HN 0.909 nan 8.190 nan 0.000 0.449 116 G N 2.639 111.284 108.800 -0.258 0.000 3.040 116 G HA2 0.309 4.269 3.960 0.000 0.000 0.214 116 G HA3 0.309 4.269 3.960 0.000 0.000 0.214 116 G C -0.246 174.185 174.900 -0.781 0.000 1.093 116 G CA 0.122 44.926 45.100 -0.494 0.000 0.931 116 G HN 0.444 nan 8.290 nan 0.000 0.632 117 F N -0.692 119.177 119.950 -0.134 0.000 2.588 117 F HA 0.465 4.992 4.527 0.000 0.000 0.314 117 F C -1.864 173.885 175.800 -0.086 0.000 1.069 117 F CA -2.313 55.629 58.000 -0.097 0.000 0.931 117 F CB 2.127 41.076 39.000 -0.085 0.000 1.260 117 F HN -0.244 nan 8.300 nan 0.000 0.465 118 P HA -0.158 nan 4.420 nan 0.000 0.215 118 P C 1.005 178.345 177.300 0.066 0.000 1.153 118 P CA 1.627 64.761 63.100 0.057 0.000 0.853 118 P CB 0.256 31.985 31.700 0.048 0.000 0.788 119 E N 0.041 120.289 120.200 0.080 0.000 2.147 119 E HA -0.226 4.125 4.350 0.000 0.000 0.199 119 E C 1.814 178.456 176.600 0.071 0.000 1.005 119 E CA 1.433 57.864 56.400 0.053 0.000 0.810 119 E CB -0.891 28.815 29.700 0.010 0.000 0.736 119 E HN 0.484 nan 8.360 nan 0.000 0.460 120 E N -0.285 119.957 120.200 0.070 0.000 2.274 120 E HA -0.075 4.276 4.350 0.000 0.000 0.194 120 E C 1.834 178.532 176.600 0.163 0.000 0.996 120 E CA 0.715 57.155 56.400 0.066 0.000 0.840 120 E CB 0.183 29.801 29.700 -0.136 0.000 0.772 120 E HN 0.099 nan 8.360 nan 0.000 0.491 121 V N 1.685 121.657 119.914 0.097 0.000 2.488 121 V HA -0.189 3.931 4.120 0.000 0.000 0.246 121 V C 1.589 177.743 176.094 0.100 0.000 1.046 121 V CA 1.524 63.878 62.300 0.090 0.000 1.053 121 V CB -0.355 31.476 31.823 0.014 0.000 0.679 121 V HN 0.175 nan 8.190 nan 0.000 0.458 122 D N 0.533 120.985 120.400 0.086 0.000 2.106 122 D HA -0.205 4.436 4.640 0.000 0.000 0.191 122 D C 2.162 178.527 176.300 0.109 0.000 0.997 122 D CA 1.637 55.685 54.000 0.080 0.000 0.834 122 D CB -0.175 40.662 40.800 0.062 0.000 0.956 122 D HN 0.557 nan 8.370 nan 0.000 0.448 123 E N 0.484 120.771 120.200 0.144 0.000 2.051 123 E HA -0.128 4.222 4.350 0.000 0.000 0.192 123 E C 2.332 179.016 176.600 0.141 0.000 0.991 123 E CA 0.276 56.768 56.400 0.152 0.000 0.799 123 E CB -0.243 29.595 29.700 0.231 0.000 0.748 123 E HN 0.229 nan 8.360 nan 0.000 0.449 124 L N 0.719 122.079 121.223 0.228 0.000 2.189 124 L HA -0.211 4.129 4.340 0.000 0.000 0.214 124 L C 1.968 178.976 176.870 0.230 0.000 1.097 124 L CA 1.296 56.244 54.840 0.180 0.000 0.764 124 L CB -0.018 42.221 42.059 0.300 0.000 0.900 124 L HN 0.026 nan 8.230 nan 0.000 0.436 125 S N -0.261 115.568 115.700 0.216 0.000 2.404 125 S HA -0.042 4.428 4.470 0.000 0.000 0.223 125 S C 1.673 176.408 174.600 0.225 0.000 1.040 125 S CA 0.684 59.068 58.200 0.307 0.000 0.957 125 S CB 0.031 63.337 63.200 0.176 0.000 0.826 125 S HN 0.417 nan 8.310 nan 0.000 0.491 126 K N 1.214 121.688 120.400 0.122 0.000 2.442 126 K HA 0.043 4.363 4.320 0.000 0.000 0.199 126 K C 1.402 178.013 176.600 0.019 0.000 1.044 126 K CA 0.930 57.255 56.287 0.063 0.000 0.941 126 K CB -0.238 32.288 32.500 0.043 0.000 0.759 126 K HN 0.423 nan 8.250 nan 0.000 0.472 127 M N -0.114 119.495 119.600 0.015 0.000 2.441 127 M HA 0.130 4.610 4.480 0.000 0.000 0.244 127 M C 0.877 177.085 176.300 -0.154 0.000 1.122 127 M CA 0.116 55.374 55.300 -0.068 0.000 1.041 127 M CB 0.290 32.829 32.600 -0.102 0.000 1.438 127 M HN 0.218 nan 8.290 nan 0.000 0.484 128 G N 1.859 110.560 108.800 -0.165 0.000 2.740 128 G HA2 -0.210 3.750 3.960 0.000 0.000 0.250 128 G HA3 -0.210 3.750 3.960 0.000 0.000 0.250 128 G C -2.925 171.303 174.900 -1.119 0.000 1.358 128 G CA -1.107 43.648 45.100 -0.575 0.000 0.897 128 G HN 0.165 nan 8.290 nan 0.000 0.567 129 P HA 0.453 nan 4.420 nan 0.000 0.275 129 P C 0.834 177.734 177.300 -0.666 0.000 1.266 129 P CA 1.677 63.856 63.100 -1.535 0.000 0.793 129 P CB -0.009 31.069 31.700 -1.037 0.000 1.074 130 D N -4.166 115.978 120.400 -0.426 0.000 3.006 130 D HA -0.299 4.341 4.640 0.000 0.000 0.208 130 D C 1.086 177.270 176.300 -0.194 0.000 1.116 130 D CA 2.441 56.307 54.000 -0.223 0.000 0.998 130 D CB -2.295 38.397 40.800 -0.180 0.000 1.124 130 D HN 0.490 nan 8.370 nan 0.000 0.413 131 M N -0.332 119.128 119.600 -0.233 0.000 2.018 131 M HA 0.668 5.148 4.480 0.000 0.000 0.190 131 M C 1.813 178.036 176.300 -0.128 0.000 1.341 131 M CA 1.358 56.548 55.300 -0.183 0.000 1.140 131 M CB -0.758 31.724 32.600 -0.197 0.000 0.956 131 M HN 0.792 nan 8.290 nan 0.000 0.429 132 V N 1.975 121.856 119.914 -0.054 0.000 2.508 132 V HA 0.198 4.318 4.120 0.000 0.000 0.281 132 V C -0.093 176.087 176.094 0.143 0.000 1.041 132 V CA -0.198 62.093 62.300 -0.015 0.000 1.016 132 V CB 0.695 32.518 31.823 0.000 0.000 0.984 132 V HN 0.786 nan 8.190 nan 0.000 0.478 133 D N 2.662 123.090 120.400 0.046 0.000 2.392 133 D HA 0.166 4.806 4.640 0.000 0.000 0.206 133 D C -0.231 176.167 176.300 0.162 0.000 1.046 133 D CA 0.772 54.854 54.000 0.137 0.000 0.865 133 D CB 0.682 41.530 40.800 0.080 0.000 0.969 133 D HN 0.710 nan 8.370 nan 0.000 0.509 134 Y N -0.232 120.046 120.300 -0.037 0.000 2.583 134 Y HA 0.361 4.911 4.550 0.000 0.000 0.330 134 Y C -1.983 173.887 175.900 -0.049 0.000 1.185 134 Y CA -1.773 56.240 58.100 -0.144 0.000 1.107 134 Y CB 0.115 38.362 38.460 -0.355 0.000 1.344 134 Y HN -0.166 nan 8.280 nan 0.000 0.463 135 I N 1.061 121.637 120.570 0.011 0.000 2.603 135 I HA 1.002 5.172 4.170 0.000 0.000 0.300 135 I C 0.019 176.249 176.117 0.187 0.000 1.017 135 I CA -1.229 60.065 61.300 -0.009 0.000 1.098 135 I CB 2.462 40.460 38.000 -0.004 0.000 1.279 135 I HN 1.061 nan 8.210 nan 0.000 0.437 136 G N 4.541 113.476 108.800 0.225 0.000 2.320 136 G HA2 0.495 4.455 3.960 0.000 0.000 0.300 136 G HA3 0.495 4.455 3.960 0.000 0.000 0.300 136 G C -0.147 174.767 174.900 0.024 0.000 1.126 136 G CA -0.568 44.656 45.100 0.205 0.000 0.896 136 G HN 0.754 nan 8.290 nan 0.000 0.436 137 V N 2.676 122.569 119.914 -0.035 0.000 2.405 137 V HA 0.676 4.796 4.120 0.000 0.000 0.264 137 V C 1.220 177.216 176.094 -0.163 0.000 1.048 137 V CA -0.147 62.084 62.300 -0.114 0.000 0.966 137 V CB -0.225 31.524 31.823 -0.123 0.000 1.015 137 V HN 1.591 nan 8.190 nan 0.000 0.477 138 G N 5.273 113.951 108.800 -0.204 0.000 2.561 138 G HA2 -0.224 3.736 3.960 0.000 0.000 0.360 138 G HA3 -0.224 3.736 3.960 0.000 0.000 0.360 138 G C 0.114 174.899 174.900 -0.193 0.000 1.328 138 G CA 0.280 45.232 45.100 -0.247 0.000 0.918 138 G HN 1.379 nan 8.290 nan 0.000 0.542 139 T N 1.318 115.754 114.554 -0.196 0.000 2.801 139 T HA 0.515 4.866 4.350 0.000 0.000 0.306 139 T C 1.804 176.367 174.700 -0.229 0.000 1.020 139 T CA -0.315 61.690 62.100 -0.157 0.000 0.948 139 T CB 1.284 70.097 68.868 -0.091 0.000 0.962 139 T HN 0.513 nan 8.240 nan 0.000 0.465 140 L N 1.761 122.798 121.223 -0.310 0.000 2.012 140 L HA 0.033 4.374 4.340 0.000 0.000 0.210 140 L C 0.074 176.474 176.870 -0.783 0.000 1.073 140 L CA 1.632 56.092 54.840 -0.635 0.000 0.748 140 L CB -0.161 41.424 42.059 -0.791 0.000 0.891 140 L HN 0.483 nan 8.230 nan 0.000 0.431 141 F N -1.965 117.964 119.950 -0.034 0.000 2.588 141 F HA 0.468 4.995 4.527 0.000 0.000 0.314 141 F C -2.184 173.621 175.800 0.008 0.000 1.069 141 F CA -3.060 54.941 58.000 0.002 0.000 0.931 141 F CB 0.210 39.224 39.000 0.024 0.000 1.260 141 F HN -0.356 nan 8.300 nan 0.000 0.465 142 P HA 0.201 nan 4.420 nan 0.000 0.269 142 P C -0.364 177.009 177.300 0.122 0.000 1.209 142 P CA 0.062 63.240 63.100 0.130 0.000 0.776 142 P CB 0.886 32.659 31.700 0.121 0.000 0.876 155 G N 1.665 110.269 108.800 -0.327 0.000 2.740 155 G HA2 -0.330 3.631 3.960 0.000 0.000 0.250 155 G HA3 -0.330 3.631 3.960 0.000 0.000 0.250 155 G C 0.504 175.198 174.900 -0.342 0.000 1.358 155 G CA 1.397 46.240 45.100 -0.428 0.000 0.897 155 G HN 1.101 nan 8.290 nan 0.000 0.567 156 T N -1.717 112.687 114.554 -0.250 0.000 2.788 156 T HA 0.114 4.464 4.350 0.000 0.000 0.268 156 T C 2.720 177.323 174.700 -0.161 0.000 1.044 156 T CA 2.784 64.773 62.100 -0.185 0.000 1.139 156 T CB -0.610 68.192 68.868 -0.110 0.000 0.867 156 T HN 2.007 nan 8.240 nan 0.000 0.454 157 A N 2.095 124.857 122.820 -0.098 0.000 1.892 157 A HA 0.125 4.445 4.320 0.000 0.000 0.218 157 A C 2.753 180.269 177.584 -0.113 0.000 1.188 157 A CA 1.904 53.889 52.037 -0.087 0.000 0.631 157 A CB -1.637 17.406 19.000 0.071 0.000 0.822 157 A HN 0.621 nan 8.150 nan 0.000 0.447 158 G N -1.100 107.620 108.800 -0.133 0.000 2.421 158 G HA2 0.108 4.068 3.960 0.000 0.000 0.217 158 G HA3 0.108 4.068 3.960 0.000 0.000 0.217 158 G C 1.662 176.446 174.900 -0.194 0.000 1.143 158 G CA 1.278 46.278 45.100 -0.166 0.000 0.784 158 G HN 0.793 nan 8.290 nan 0.000 0.541 159 A N 0.915 123.613 122.820 -0.203 0.000 1.873 159 A HA 0.072 4.392 4.320 0.000 0.000 0.215 159 A C 2.353 179.849 177.584 -0.147 0.000 1.186 159 A CA 1.142 53.066 52.037 -0.187 0.000 0.616 159 A CB -0.372 18.511 19.000 -0.195 0.000 0.823 159 A HN 0.338 nan 8.150 nan 0.000 0.442 160 I N -0.725 119.758 120.570 -0.145 0.000 2.151 160 I HA -0.323 3.847 4.170 0.000 0.000 0.243 160 I C 2.748 178.807 176.117 -0.096 0.000 1.080 160 I CA 1.618 62.845 61.300 -0.122 0.000 1.339 160 I CB -0.307 37.602 38.000 -0.152 0.000 1.039 160 I HN 0.289 nan 8.210 nan 0.000 0.409 161 R N -0.102 120.341 120.500 -0.096 0.000 2.139 161 R HA -0.158 4.183 4.340 0.000 0.000 0.243 161 R C 2.226 178.489 176.300 -0.062 0.000 1.145 161 R CA 1.287 57.348 56.100 -0.066 0.000 0.976 161 R CB -0.320 29.950 30.300 -0.050 0.000 0.866 161 R HN 0.271 nan 8.270 nan 0.000 0.449 162 V N 1.079 120.941 119.914 -0.087 0.000 2.302 162 V HA -0.191 3.929 4.120 0.000 0.000 0.243 162 V C 2.241 178.289 176.094 -0.076 0.000 1.036 162 V CA 1.472 63.723 62.300 -0.082 0.000 1.020 162 V CB -0.323 31.432 31.823 -0.114 0.000 0.657 162 V HN 0.279 nan 8.190 nan 0.000 0.453 163 L N -0.028 121.146 121.223 -0.082 0.000 2.129 163 L HA -0.253 4.087 4.340 0.000 0.000 0.212 163 L C 2.267 179.101 176.870 -0.060 0.000 1.087 163 L CA 1.621 56.418 54.840 -0.072 0.000 0.757 163 L CB -0.774 41.247 42.059 -0.064 0.000 0.896 163 L HN 0.367 nan 8.230 nan 0.000 0.434 164 D N -0.011 120.358 120.400 -0.053 0.000 2.144 164 D HA -0.105 4.535 4.640 0.000 0.000 0.200 164 D C 2.235 178.510 176.300 -0.041 0.000 0.978 164 D CA 1.409 55.383 54.000 -0.042 0.000 0.833 164 D CB 0.053 40.830 40.800 -0.037 0.000 0.961 164 D HN 0.299 nan 8.370 nan 0.000 0.470 165 A N 0.337 123.132 122.820 -0.041 0.000 1.968 165 A HA -0.041 4.279 4.320 0.000 0.000 0.217 165 A C 2.217 179.768 177.584 -0.055 0.000 1.169 165 A CA 0.520 52.536 52.037 -0.034 0.000 0.638 165 A CB -0.634 18.354 19.000 -0.019 0.000 0.812 165 A HN 0.227 nan 8.150 nan 0.000 0.446 166 L N -1.102 120.073 121.223 -0.081 0.000 2.450 166 L HA -0.137 4.203 4.340 0.000 0.000 0.224 166 L C 2.323 179.119 176.870 -0.123 0.000 1.149 166 L CA 1.294 56.055 54.840 -0.133 0.000 0.816 166 L CB -0.112 41.859 42.059 -0.145 0.000 0.932 166 L HN 0.453 nan 8.230 nan 0.000 0.449 167 E N -0.317 119.838 120.200 -0.075 0.000 2.288 167 E HA -0.067 4.283 4.350 0.000 0.000 0.200 167 E C 2.104 178.683 176.600 -0.035 0.000 0.880 167 E CA 0.137 56.505 56.400 -0.053 0.000 0.971 167 E CB 0.101 29.776 29.700 -0.041 0.000 0.954 167 E HN 0.110 nan 8.360 nan 0.000 0.489 168 R N 0.416 120.897 120.500 -0.030 0.000 2.159 168 R HA -0.080 4.260 4.340 0.000 0.000 0.237 168 R C 0.700 176.997 176.300 -0.006 0.000 1.131 168 R CA 1.790 57.880 56.100 -0.016 0.000 0.982 168 R CB -0.207 30.085 30.300 -0.014 0.000 0.868 168 R HN 0.067 nan 8.270 nan 0.000 0.453 169 N N 0.457 119.146 118.700 -0.019 0.000 2.280 169 N HA -0.037 4.703 4.740 0.000 0.000 0.192 169 N C -0.636 174.874 175.510 0.000 0.000 1.109 169 N CA 0.049 53.097 53.050 -0.004 0.000 0.855 169 N CB 0.286 38.762 38.487 -0.019 0.000 0.974 169 N HN 0.196 nan 8.380 nan 0.000 0.482 170 N N 0.988 119.679 118.700 -0.014 0.000 2.666 170 N HA -0.250 4.491 4.740 0.000 0.000 0.274 170 N C -0.759 174.712 175.510 -0.065 0.000 1.043 170 N CA 0.567 53.626 53.050 0.014 0.000 0.782 170 N CB -0.879 37.668 38.487 0.100 0.000 0.912 170 N HN 0.289 nan 8.380 nan 0.000 0.556 171 A N 3.249 125.860 122.820 -0.348 0.000 3.258 171 A HA 0.129 4.449 4.320 0.000 0.000 0.275 171 A C 1.592 178.665 177.584 -0.851 0.000 1.452 171 A CA 0.135 51.548 52.037 -1.039 0.000 1.120 171 A CB -0.602 17.728 19.000 -1.117 0.000 1.107 171 A HN 0.740 nan 8.150 nan 0.000 0.651 172 H N -1.026 117.890 119.070 -0.257 0.000 2.478 172 H HA -0.286 4.270 4.556 0.000 0.000 0.294 172 H C 1.407 176.726 175.328 -0.015 0.000 1.125 172 H CA 2.115 58.125 56.048 -0.064 0.000 1.225 172 H CB -0.533 29.278 29.762 0.082 0.000 1.360 172 H HN 0.912 nan 8.280 nan 0.000 0.519 173 W N 1.001 121.994 121.300 -0.511 0.000 3.003 173 W HA 0.302 4.962 4.660 0.000 0.000 0.257 173 W C 0.335 176.789 176.519 -0.109 0.000 1.308 173 W CA -0.603 56.570 57.345 -0.285 0.000 1.529 173 W CB -0.583 28.637 29.460 -0.400 0.000 1.115 173 W HN 0.171 nan 8.180 nan 0.000 0.659 174 C N 5.397 124.344 119.300 -0.588 0.000 2.239 174 C HA 0.506 4.966 4.460 0.000 0.000 0.325 174 C C 0.762 175.631 174.990 -0.201 0.000 1.231 174 C CA -1.227 57.563 59.018 -0.379 0.000 1.652 174 C CB -0.547 26.824 27.740 -0.615 0.000 2.284 174 C HN 0.170 nan 8.230 nan 0.000 0.499 175 R N 3.271 123.711 120.500 -0.101 0.000 2.652 175 R HA 0.588 4.928 4.340 0.000 0.000 0.271 175 R C 0.239 176.435 176.300 -0.172 0.000 1.129 175 R CA -0.052 55.952 56.100 -0.160 0.000 1.200 175 R CB 0.395 30.520 30.300 -0.293 0.000 1.146 175 R HN 0.847 nan 8.270 nan 0.000 0.581 176 T N -2.593 111.849 114.554 -0.187 0.000 2.916 176 T HA 0.543 4.893 4.350 0.000 0.000 0.298 176 T C -0.216 174.428 174.700 -0.094 0.000 1.031 176 T CA -0.961 61.081 62.100 -0.098 0.000 0.993 176 T CB 1.520 70.345 68.868 -0.070 0.000 1.045 176 T HN 0.395 nan 8.240 nan 0.000 0.454 177 V N -0.402 119.514 119.914 0.005 0.000 2.680 177 V HA 0.983 5.103 4.120 0.000 0.000 0.309 177 V C 0.489 176.597 176.094 0.022 0.000 1.052 177 V CA -0.868 61.460 62.300 0.048 0.000 0.908 177 V CB 1.355 33.281 31.823 0.172 0.000 1.001 177 V HN 1.274 nan 8.190 nan 0.000 0.431 178 G N 2.817 111.610 108.800 -0.012 0.000 2.415 178 G HA2 0.626 4.586 3.960 0.000 0.000 0.269 178 G HA3 0.626 4.586 3.960 0.000 0.000 0.269 178 G C -0.881 173.980 174.900 -0.065 0.000 1.209 178 G CA -0.428 44.638 45.100 -0.056 0.000 0.835 178 G HN 1.078 nan 8.290 nan 0.000 0.534 179 I N 0.202 120.715 120.570 -0.095 0.000 2.802 179 I HA 0.655 4.825 4.170 0.000 0.000 0.298 179 I C -0.114 175.941 176.117 -0.104 0.000 1.176 179 I CA -0.273 60.962 61.300 -0.109 0.000 1.025 179 I CB 2.197 40.119 38.000 -0.130 0.000 1.243 179 I HN 1.182 nan 8.210 nan 0.000 0.424 180 G N 4.266 113.017 108.800 -0.083 0.000 3.017 180 G HA2 0.375 4.336 3.960 0.000 0.000 0.680 180 G HA3 0.375 4.336 3.960 0.000 0.000 0.680 180 G C 0.358 175.296 174.900 0.062 0.000 1.179 180 G CA -0.354 44.722 45.100 -0.039 0.000 1.142 180 G HN 1.835 nan 8.290 nan 0.000 0.489 181 G N -0.609 108.211 108.800 0.033 0.000 2.198 181 G HA2 0.014 3.974 3.960 0.000 0.000 0.257 181 G HA3 0.014 3.974 3.960 0.000 0.000 0.257 181 G C 0.319 175.260 174.900 0.068 0.000 1.042 181 G CA 0.455 45.628 45.100 0.122 0.000 0.791 181 G HN 1.580 nan 8.290 nan 0.000 0.502 182 L N 1.849 122.980 121.223 -0.154 0.000 2.281 182 L HA 0.592 4.932 4.340 0.000 0.000 0.285 182 L C 0.659 177.243 176.870 -0.475 0.000 1.074 182 L CA -0.408 54.336 54.840 -0.161 0.000 0.817 182 L CB 0.501 42.502 42.059 -0.096 0.000 1.168 182 L HN 0.344 nan 8.230 nan 0.000 0.434 183 H N 3.681 122.719 119.070 -0.052 0.000 2.931 183 H HA 0.344 4.900 4.556 0.000 0.000 0.331 183 H C -1.913 173.368 175.328 -0.077 0.000 1.273 183 H CA -1.570 54.440 56.048 -0.064 0.000 1.171 183 H CB 1.216 30.931 29.762 -0.078 0.000 1.898 183 H HN 0.185 nan 8.280 nan 0.000 0.562 184 P HA -0.120 nan 4.420 nan 0.000 0.220 184 P C 0.560 177.845 177.300 -0.024 0.000 1.148 184 P CA 1.534 64.637 63.100 0.005 0.000 0.803 184 P CB -0.050 31.657 31.700 0.011 0.000 0.782 185 D N -1.306 119.082 120.400 -0.020 0.000 2.371 185 D HA -0.088 4.552 4.640 0.000 0.000 0.234 185 D C 0.823 177.063 176.300 -0.100 0.000 1.049 185 D CA 0.371 54.337 54.000 -0.058 0.000 0.907 185 D CB -0.884 39.868 40.800 -0.080 0.000 0.891 185 D HN 0.206 nan 8.370 nan 0.000 0.531 186 N N -0.855 117.776 118.700 -0.116 0.000 1.856 186 N HA -0.036 4.704 4.740 0.000 0.000 0.223 186 N C 0.552 175.977 175.510 -0.141 0.000 1.438 186 N CA -0.296 52.656 53.050 -0.164 0.000 0.693 186 N CB -1.093 37.212 38.487 -0.304 0.000 1.051 186 N HN 0.257 nan 8.380 nan 0.000 0.563 187 I N 1.760 122.242 120.570 -0.145 0.000 2.286 187 I HA -0.159 4.012 4.170 0.000 0.000 0.245 187 I C 2.132 178.068 176.117 -0.303 0.000 1.104 187 I CA 1.454 62.661 61.300 -0.155 0.000 1.397 187 I CB 0.086 38.019 38.000 -0.112 0.000 1.072 187 I HN 0.247 nan 8.210 nan 0.000 0.417 188 E N 0.879 120.816 120.200 -0.439 0.000 2.077 188 E HA -0.301 4.049 4.350 0.000 0.000 0.193 188 E C 2.177 178.238 176.600 -0.898 0.000 0.989 188 E CA 1.010 56.929 56.400 -0.801 0.000 0.800 188 E CB -0.507 28.697 29.700 -0.826 0.000 0.746 188 E HN 0.457 nan 8.360 nan 0.000 0.452 189 R N 1.501 121.577 120.500 -0.706 0.000 2.096 189 R HA -0.119 4.221 4.340 0.000 0.000 0.235 189 R C 2.232 178.459 176.300 -0.120 0.000 1.127 189 R CA 1.212 57.156 56.100 -0.261 0.000 0.968 189 R CB -0.185 30.076 30.300 -0.065 0.000 0.861 189 R HN 0.081 nan 8.270 nan 0.000 0.440 190 V N 1.028 120.864 119.914 -0.130 0.000 2.307 190 V HA -0.214 3.907 4.120 0.000 0.000 0.245 190 V C 2.260 178.272 176.094 -0.137 0.000 1.045 190 V CA 1.251 63.508 62.300 -0.072 0.000 1.024 190 V CB -0.408 31.414 31.823 -0.000 0.000 0.651 190 V HN 0.281 nan 8.190 nan 0.000 0.449 191 L N -0.791 120.291 121.223 -0.235 0.000 2.042 191 L HA -0.224 4.116 4.340 0.000 0.000 0.210 191 L C 2.226 179.019 176.870 -0.128 0.000 1.076 191 L CA 2.137 56.833 54.840 -0.241 0.000 0.749 191 L CB -1.207 40.551 42.059 -0.502 0.000 0.893 191 L HN 0.523 nan 8.230 nan 0.000 0.432 192 Y N 0.400 120.494 120.300 -0.343 0.000 2.220 192 Y HA -0.251 4.299 4.550 0.000 0.000 0.291 192 Y C 2.415 178.268 175.900 -0.078 0.000 1.129 192 Y CA 1.488 59.529 58.100 -0.100 0.000 1.161 192 Y CB 0.238 38.689 38.460 -0.015 0.000 0.997 192 Y HN 0.447 nan 8.280 nan 0.000 0.522 193 Q N -1.579 118.043 119.800 -0.296 0.000 2.319 193 Q HA 0.150 4.490 4.340 0.000 0.000 0.209 193 Q C 0.350 176.178 176.000 -0.287 0.000 0.884 193 Q CA 0.062 55.599 55.803 -0.443 0.000 0.938 193 Q CB -0.093 28.379 28.738 -0.444 0.000 1.098 193 Q HN 0.261 nan 8.270 nan 0.000 0.517 194 C N 3.309 122.500 119.300 -0.183 0.000 2.518 194 C HA 0.426 4.887 4.460 0.000 0.000 0.456 194 C C 0.325 175.257 174.990 -0.096 0.000 1.016 194 C CA -0.866 58.069 59.018 -0.139 0.000 1.210 194 C CB -1.693 25.979 27.740 -0.115 0.000 1.542 194 C HN 0.380 nan 8.230 nan 0.000 0.545 195 V N 0.605 120.458 119.914 -0.102 0.000 2.876 195 V HA 0.715 4.835 4.120 0.000 0.000 0.312 195 V C 0.087 176.198 176.094 0.029 0.000 1.085 195 V CA -0.548 61.741 62.300 -0.018 0.000 0.945 195 V CB 1.569 33.401 31.823 0.014 0.000 1.017 195 V HN 0.387 nan 8.190 nan 0.000 0.428 196 S N 1.993 117.724 115.700 0.052 0.000 2.569 196 S HA 0.112 4.582 4.470 0.000 0.000 0.274 196 S C 1.355 176.026 174.600 0.119 0.000 1.353 196 S CA 0.560 58.786 58.200 0.043 0.000 1.023 196 S CB 0.958 64.167 63.200 0.015 0.000 0.876 196 S HN 1.021 nan 8.310 nan 0.000 0.540 197 S N 1.835 117.567 115.700 0.053 0.000 2.481 197 S HA -0.060 4.410 4.470 0.000 0.000 0.231 197 S C 1.274 175.790 174.600 -0.139 0.000 0.996 197 S CA 1.013 59.229 58.200 0.027 0.000 0.942 197 S CB -0.513 62.676 63.200 -0.019 0.000 0.768 197 S HN 0.875 nan 8.310 nan 0.000 0.520 198 N N 0.273 118.918 118.700 -0.092 0.000 2.268 198 N HA 0.234 4.974 4.740 0.000 0.000 0.204 198 N C 0.990 176.440 175.510 -0.101 0.000 1.124 198 N CA 0.655 53.626 53.050 -0.133 0.000 0.838 198 N CB -0.293 38.145 38.487 -0.082 0.000 0.994 198 N HN 0.204 nan 8.380 nan 0.000 0.489 199 G N 0.629 109.414 108.800 -0.026 0.000 2.270 199 G HA2 -0.429 3.531 3.960 0.000 0.000 0.268 199 G HA3 -0.429 3.531 3.960 0.000 0.000 0.268 199 G C 1.024 175.966 174.900 0.070 0.000 0.982 199 G CA 0.788 45.944 45.100 0.092 0.000 0.628 199 G HN 0.482 nan 8.290 nan 0.000 0.544 200 K N -0.234 120.182 120.400 0.026 0.000 2.432 200 K HA 0.066 4.386 4.320 0.000 0.000 0.196 200 K C 1.252 177.869 176.600 0.028 0.000 1.038 200 K CA 0.584 56.884 56.287 0.022 0.000 0.986 200 K CB 0.173 32.675 32.500 0.003 0.000 0.782 200 K HN 0.430 nan 8.250 nan 0.000 0.485 201 R N 0.650 121.168 120.500 0.030 0.000 2.564 201 R HA 0.138 4.478 4.340 0.000 0.000 0.284 201 R C -1.058 175.257 176.300 0.024 0.000 1.031 201 R CA -0.239 55.873 56.100 0.020 0.000 0.904 201 R CB 1.708 32.003 30.300 -0.008 0.000 1.199 201 R HN 0.024 nan 8.270 nan 0.000 0.443 202 S N 3.954 119.670 115.700 0.027 0.000 2.874 202 S HA 0.538 5.009 4.470 0.000 0.000 0.318 202 S C -0.165 174.439 174.600 0.007 0.000 1.109 202 S CA -0.949 57.264 58.200 0.021 0.000 0.878 202 S CB 0.798 64.030 63.200 0.053 0.000 1.307 202 S HN 0.472 nan 8.310 nan 0.000 0.592 203 L N 1.369 122.595 121.223 0.004 0.000 2.410 203 L HA 0.252 4.592 4.340 0.000 0.000 0.273 203 L C 0.216 177.100 176.870 0.025 0.000 1.152 203 L CA -0.125 54.713 54.840 -0.004 0.000 0.855 203 L CB 0.202 42.252 42.059 -0.016 0.000 1.129 203 L HN 0.767 nan 8.230 nan 0.000 0.463 204 D N 1.500 121.909 120.400 0.014 0.000 2.347 204 D HA 0.154 4.794 4.640 0.000 0.000 0.215 204 D C 0.768 177.134 176.300 0.110 0.000 0.976 204 D CA 0.622 54.658 54.000 0.059 0.000 0.884 204 D CB 0.471 41.291 40.800 0.033 0.000 0.915 204 D HN 0.724 nan 8.370 nan 0.000 0.526 205 G N -0.618 108.233 108.800 0.086 0.000 2.342 205 G HA2 0.459 4.419 3.960 0.000 0.000 0.297 205 G HA3 0.459 4.419 3.960 0.000 0.000 0.297 205 G C -1.863 173.085 174.900 0.080 0.000 1.313 205 G CA -0.868 44.299 45.100 0.112 0.000 0.830 205 G HN 0.017 nan 8.290 nan 0.000 0.506 206 I N -0.133 120.487 120.570 0.083 0.000 2.498 206 I HA 0.361 4.531 4.170 0.000 0.000 0.290 206 I C -0.525 175.615 176.117 0.038 0.000 1.032 206 I CA -0.650 60.670 61.300 0.034 0.000 1.073 206 I CB 2.232 40.233 38.000 0.001 0.000 1.251 206 I HN 0.480 nan 8.210 nan 0.000 0.426 207 C N 6.793 126.072 119.300 -0.034 0.000 2.246 207 C HA 0.439 4.899 4.460 0.000 0.000 0.329 207 C C 0.410 175.317 174.990 -0.138 0.000 1.221 207 C CA -0.718 58.223 59.018 -0.130 0.000 1.697 207 C CB -0.169 27.412 27.740 -0.267 0.000 2.312 207 C HN 0.467 nan 8.230 nan 0.000 0.509 208 V N 3.996 123.839 119.914 -0.117 0.000 2.612 208 V HA 0.831 4.951 4.120 0.000 0.000 0.301 208 V C -0.085 175.931 176.094 -0.130 0.000 1.046 208 V CA -0.187 62.030 62.300 -0.137 0.000 0.946 208 V CB 1.372 33.133 31.823 -0.104 0.000 1.003 208 V HN 0.609 nan 8.190 nan 0.000 0.459 209 V N 2.390 122.224 119.914 -0.134 0.000 4.213 209 V HA 0.078 4.199 4.120 0.000 0.000 0.179 209 V C 2.230 178.293 176.094 -0.052 0.000 1.148 209 V CA 1.064 63.307 62.300 -0.094 0.000 1.346 209 V CB 0.013 31.779 31.823 -0.095 0.000 1.703 209 V HN 0.966 nan 8.190 nan 0.000 0.525 210 S N 0.148 115.832 115.700 -0.027 0.000 2.547 210 S HA -0.178 4.292 4.470 0.000 0.000 0.235 210 S C 1.194 175.835 174.600 0.068 0.000 0.980 210 S CA 1.785 60.008 58.200 0.039 0.000 0.941 210 S CB -0.403 62.857 63.200 0.100 0.000 0.763 210 S HN 0.642 nan 8.310 nan 0.000 0.532 211 D N 0.646 121.064 120.400 0.029 0.000 2.327 211 D HA 0.266 4.906 4.640 0.000 0.000 0.205 211 D C 1.507 177.821 176.300 0.023 0.000 0.989 211 D CA 0.546 54.583 54.000 0.062 0.000 0.873 211 D CB 0.094 40.913 40.800 0.031 0.000 0.955 211 D HN 0.467 nan 8.370 nan 0.000 0.515 212 I N -0.393 120.175 120.570 -0.003 0.000 3.194 212 I HA -0.035 4.135 4.170 0.000 0.000 0.271 212 I C 1.598 177.710 176.117 -0.007 0.000 1.150 212 I CA -0.095 61.200 61.300 -0.008 0.000 1.440 212 I CB 0.289 38.276 38.000 -0.021 0.000 1.276 212 I HN -0.052 nan 8.210 nan 0.000 0.457 213 I N 1.909 122.473 120.570 -0.010 0.000 2.127 213 I HA -0.247 3.923 4.170 0.000 0.000 0.241 213 I C 2.579 178.697 176.117 0.002 0.000 1.075 213 I CA 1.908 63.204 61.300 -0.007 0.000 1.334 213 I CB -1.324 36.670 38.000 -0.011 0.000 1.040 213 I HN 0.157 nan 8.210 nan 0.000 0.405 214 A N -0.228 122.597 122.820 0.009 0.000 2.238 214 A HA 0.031 4.351 4.320 0.000 0.000 0.208 214 A C 1.394 178.984 177.584 0.011 0.000 1.177 214 A CA 0.164 52.208 52.037 0.011 0.000 0.804 214 A CB -0.412 18.598 19.000 0.017 0.000 0.823 214 A HN 0.333 nan 8.150 nan 0.000 0.482 215 S N -0.367 115.339 115.700 0.010 0.000 2.533 215 S HA 0.299 4.769 4.470 0.000 0.000 0.282 215 S C 1.052 175.655 174.600 0.006 0.000 1.304 215 S CA -0.475 57.730 58.200 0.009 0.000 1.063 215 S CB 0.184 63.389 63.200 0.008 0.000 0.881 215 S HN 0.380 nan 8.310 nan 0.000 0.493 216 L N 2.951 124.177 121.223 0.005 0.000 2.291 216 L HA 0.156 4.496 4.340 0.000 0.000 0.214 216 L C 0.767 177.641 176.870 0.006 0.000 1.120 216 L CA 0.743 55.586 54.840 0.005 0.000 0.799 216 L CB -0.028 42.032 42.059 0.002 0.000 0.925 216 L HN 0.579 nan 8.230 nan 0.000 0.446 217 D N -0.666 119.737 120.400 0.005 0.000 2.400 217 D HA 0.298 4.938 4.640 0.000 0.000 0.272 217 D C 0.781 177.083 176.300 0.003 0.000 1.220 217 D CA -0.009 53.994 54.000 0.005 0.000 0.897 217 D CB 1.300 42.103 40.800 0.004 0.000 1.134 217 D HN 0.015 nan 8.370 nan 0.000 0.507 218 A N 2.442 125.263 122.820 0.002 0.000 2.019 218 A HA 0.051 4.371 4.320 0.000 0.000 0.219 218 A C 2.132 179.712 177.584 -0.007 0.000 1.164 218 A CA 1.670 53.704 52.037 -0.004 0.000 0.644 218 A CB -0.266 18.729 19.000 -0.010 0.000 0.805 218 A HN 0.542 nan 8.150 nan 0.000 0.449 219 A N -0.075 122.743 122.820 -0.003 0.000 1.902 219 A HA -0.167 4.153 4.320 0.000 0.000 0.217 219 A C 2.132 179.716 177.584 0.000 0.000 1.181 219 A CA 1.973 54.008 52.037 -0.002 0.000 0.623 219 A CB -0.418 18.584 19.000 0.004 0.000 0.818 219 A HN 0.556 nan 8.150 nan 0.000 0.443 220 K N -0.424 119.977 120.400 0.002 0.000 1.984 220 K HA -0.092 4.228 4.320 0.000 0.000 0.209 220 K C 2.254 178.856 176.600 0.003 0.000 1.046 220 K CA 1.490 57.779 56.287 0.004 0.000 0.934 220 K CB -0.287 32.215 32.500 0.004 0.000 0.717 220 K HN 0.362 nan 8.250 nan 0.000 0.438 221 S N 0.181 115.883 115.700 0.003 0.000 2.407 221 S HA -0.145 4.325 4.470 0.000 0.000 0.235 221 S C 1.751 176.352 174.600 0.002 0.000 1.036 221 S CA 1.902 60.105 58.200 0.005 0.000 1.013 221 S CB -0.318 62.887 63.200 0.008 0.000 0.820 221 S HN 0.477 nan 8.310 nan 0.000 0.476 222 T N 1.445 115.998 114.554 -0.002 0.000 2.894 222 T HA 0.023 4.373 4.350 0.000 0.000 0.258 222 T C 2.417 177.116 174.700 -0.000 0.000 1.043 222 T CA 1.514 63.611 62.100 -0.005 0.000 1.141 222 T CB -0.446 68.414 68.868 -0.013 0.000 0.873 222 T HN 0.577 nan 8.240 nan 0.000 0.449 223 K N 1.606 122.007 120.400 0.002 0.000 2.044 223 K HA -0.066 4.254 4.320 0.000 0.000 0.210 223 K C 2.125 178.731 176.600 0.009 0.000 1.049 223 K CA 1.725 58.016 56.287 0.006 0.000 0.927 223 K CB -1.397 31.107 32.500 0.007 0.000 0.713 223 K HN 0.489 nan 8.250 nan 0.000 0.443 224 I N 0.428 121.003 120.570 0.008 0.000 2.127 224 I HA -0.269 3.902 4.170 0.000 0.000 0.241 224 I C 2.560 178.684 176.117 0.011 0.000 1.075 224 I CA 1.499 62.805 61.300 0.010 0.000 1.334 224 I CB -0.193 37.812 38.000 0.009 0.000 1.040 224 I HN 0.245 nan 8.210 nan 0.000 0.405 225 L N -0.272 120.956 121.223 0.007 0.000 2.201 225 L HA -0.161 4.179 4.340 0.000 0.000 0.212 225 L C 2.676 179.553 176.870 0.013 0.000 1.105 225 L CA 0.650 55.492 54.840 0.004 0.000 0.775 225 L CB -0.578 41.478 42.059 -0.005 0.000 0.913 225 L HN 0.212 nan 8.230 nan 0.000 0.440 226 R N 0.543 121.051 120.500 0.014 0.000 2.062 226 R HA -0.041 4.300 4.340 0.000 0.000 0.229 226 R C 2.298 178.616 176.300 0.030 0.000 1.128 226 R CA 1.363 57.476 56.100 0.020 0.000 0.960 226 R CB -1.181 29.128 30.300 0.014 0.000 0.855 226 R HN 0.359 nan 8.270 nan 0.000 0.432 227 G N 0.957 109.773 108.800 0.026 0.000 2.469 227 G HA2 -0.245 3.716 3.960 0.000 0.000 0.219 227 G HA3 -0.245 3.716 3.960 0.000 0.000 0.219 227 G C 1.310 176.241 174.900 0.051 0.000 1.150 227 G CA 0.684 45.803 45.100 0.032 0.000 0.763 227 G HN 0.189 nan 8.290 nan 0.000 0.561 228 L N 0.230 121.484 121.223 0.052 0.000 2.109 228 L HA 0.214 4.554 4.340 0.000 0.000 0.207 228 L C 2.764 179.714 176.870 0.133 0.000 1.086 228 L CA 0.846 55.733 54.840 0.078 0.000 0.760 228 L CB -0.458 41.613 42.059 0.020 0.000 0.910 228 L HN 0.205 nan 8.230 nan 0.000 0.437 229 I N 0.064 120.689 120.570 0.092 0.000 2.353 229 I HA -0.212 3.958 4.170 0.000 0.000 0.248 229 I C 1.095 177.300 176.117 0.147 0.000 1.119 229 I CA 1.191 62.560 61.300 0.115 0.000 1.417 229 I CB -0.232 37.807 38.000 0.064 0.000 1.078 229 I HN 0.383 nan 8.210 nan 0.000 0.421 230 D N -0.243 120.213 120.400 0.093 0.000 2.368 230 D HA 0.043 4.684 4.640 0.000 0.000 0.218 230 D C 0.685 176.998 176.300 0.021 0.000 1.112 230 D CA -0.259 53.775 54.000 0.057 0.000 0.834 230 D CB -0.051 40.770 40.800 0.035 0.000 0.953 230 D HN 0.075 nan 8.370 nan 0.000 0.505 231 K N 0.016 120.439 120.400 0.037 0.000 2.118 231 K HA 0.320 4.640 4.320 0.000 0.000 0.240 231 K C 0.512 176.955 176.600 -0.261 0.000 1.035 231 K CA 0.269 56.530 56.287 -0.043 0.000 0.899 231 K CB 0.616 33.140 32.500 0.040 0.000 1.085 231 K HN 0.083 nan 8.250 nan 0.000 0.498 232 T N -2.314 112.006 114.554 -0.390 0.000 3.130 232 T HA 0.215 4.565 4.350 0.000 0.000 0.288 232 T C -0.858 173.472 174.700 -0.617 0.000 0.936 232 T CA -0.592 61.120 62.100 -0.647 0.000 0.897 232 T CB 0.181 68.867 68.868 -0.303 0.000 1.178 232 T HN 0.399 nan 8.240 nan 0.000 0.543 233 D N 1.796 121.967 120.400 -0.382 0.000 2.425 233 D HA 0.228 4.868 4.640 0.000 0.000 0.240 233 D C -1.550 174.808 176.300 0.098 0.000 1.080 233 D CA -0.453 53.460 54.000 -0.145 0.000 0.836 233 D CB 1.537 42.293 40.800 -0.073 0.000 1.125 233 D HN 0.134 nan 8.370 nan 0.000 0.525 234 Y N 2.927 123.221 120.300 -0.009 0.000 2.804 234 Y HA 0.125 4.675 4.550 0.000 0.000 0.330 234 Y C 0.072 175.953 175.900 -0.032 0.000 1.092 234 Y CA -0.997 57.129 58.100 0.044 0.000 1.315 234 Y CB 0.241 38.641 38.460 -0.102 0.000 1.188 234 Y HN -0.016 nan 8.280 nan 0.000 0.512 235 K N 6.794 127.182 120.400 -0.020 0.000 2.081 235 K HA -0.013 4.307 4.320 0.000 0.000 0.230 235 K C 0.594 176.980 176.600 -0.356 0.000 1.199 235 K CA 0.103 56.253 56.287 -0.229 0.000 1.130 235 K CB -0.863 31.567 32.500 -0.116 0.000 1.386 235 K HN 0.734 nan 8.250 nan 0.000 0.280 236 F N -0.287 119.267 119.950 -0.659 0.000 2.615 236 F HA 0.121 4.649 4.527 0.000 0.000 0.297 236 F C 0.576 176.209 175.800 -0.278 0.000 1.124 236 F CA -0.497 57.062 58.000 -0.735 0.000 1.451 236 F CB 0.249 38.554 39.000 -1.159 0.000 1.103 236 F HN -0.061 nan 8.300 nan 0.000 0.569 237 V N 1.532 121.056 119.914 -0.649 0.000 2.760 237 V HA 0.351 4.471 4.120 0.000 0.000 0.309 237 V C -0.766 175.161 176.094 -0.278 0.000 1.077 237 V CA -0.968 61.134 62.300 -0.330 0.000 0.910 237 V CB 1.741 33.390 31.823 -0.290 0.000 1.008 237 V HN 0.187 nan 8.190 nan 0.000 0.424 238 N N 5.686 124.305 118.700 -0.136 0.000 3.210 238 N HA 0.347 5.088 4.740 0.000 0.000 0.314 238 N C -0.772 174.689 175.510 -0.082 0.000 1.291 238 N CA 0.372 53.360 53.050 -0.104 0.000 1.202 238 N CB -0.772 37.673 38.487 -0.070 0.000 1.475 238 N HN 0.606 nan 8.380 nan 0.000 0.554 239 I N -1.185 119.314 120.570 -0.118 0.000 2.913 239 I HA 0.338 4.508 4.170 0.000 0.000 0.302 239 I C 0.669 176.726 176.117 -0.099 0.000 1.246 239 I CA -1.582 59.674 61.300 -0.073 0.000 1.010 239 I CB 2.036 40.007 38.000 -0.048 0.000 1.259 239 I HN 0.075 nan 8.210 nan 0.000 0.434 240 G N 3.484 112.254 108.800 -0.049 0.000 2.353 240 G HA2 0.319 4.279 3.960 0.000 0.000 0.239 240 G HA3 0.319 4.279 3.960 0.000 0.000 0.239 240 G C 0.192 175.057 174.900 -0.058 0.000 1.295 240 G CA -0.034 45.039 45.100 -0.046 0.000 0.884 240 G HN 0.614 nan 8.290 nan 0.000 0.537 241 L N 1.688 122.869 121.223 -0.069 0.000 2.906 241 L HA 0.142 4.482 4.340 0.000 0.000 0.255 241 L C 1.062 177.923 176.870 -0.014 0.000 1.166 241 L CA -0.221 54.588 54.840 -0.052 0.000 0.977 241 L CB 0.187 42.184 42.059 -0.102 0.000 1.313 241 L HN 0.386 nan 8.230 nan 0.000 0.549 242 S N 0.594 116.287 115.700 -0.013 0.000 2.561 242 S HA -0.013 4.457 4.470 0.000 0.000 0.294 242 S C 0.556 175.152 174.600 -0.006 0.000 1.294 242 S CA 0.188 58.388 58.200 -0.002 0.000 1.055 242 S CB 0.356 63.561 63.200 0.008 0.000 0.819 242 S HN 0.167 nan 8.310 nan 0.000 0.503 243 T N 5.307 119.859 114.554 -0.004 0.000 2.779 243 T HA 0.180 4.531 4.350 0.000 0.000 0.296 243 T C 0.063 174.765 174.700 0.003 0.000 0.938 243 T CA -0.432 61.653 62.100 -0.025 0.000 1.119 243 T CB 0.168 69.026 68.868 -0.017 0.000 0.891 243 T HN 0.283 nan 8.240 nan 0.000 0.526 244 K N 3.754 124.158 120.400 0.006 0.000 2.265 244 K HA 0.358 4.678 4.320 0.000 0.000 0.267 244 K C 0.479 177.184 176.600 0.176 0.000 0.994 244 K CA -0.692 55.657 56.287 0.103 0.000 0.860 244 K CB 1.501 34.019 32.500 0.030 0.000 1.099 244 K HN 0.445 nan 8.250 nan 0.000 0.448 245 N N 0.224 119.036 118.700 0.186 0.000 2.348 245 N HA -0.008 4.732 4.740 0.000 0.000 0.183 245 N C -0.231 175.468 175.510 0.315 0.000 1.094 245 N CA 0.030 53.219 53.050 0.231 0.000 0.885 245 N CB 0.527 39.102 38.487 0.147 0.000 1.065 245 N HN 0.272 nan 8.380 nan 0.000 0.472 246 S N 2.413 118.267 115.700 0.256 0.000 2.498 246 S HA 0.114 4.584 4.470 0.000 0.000 0.281 246 S C 0.375 175.115 174.600 0.234 0.000 1.265 246 S CA -0.470 57.870 58.200 0.233 0.000 1.071 246 S CB 0.392 63.693 63.200 0.169 0.000 0.894 246 S HN 0.098 nan 8.310 nan 0.000 0.491 247 L N 3.630 124.943 121.223 0.151 0.000 2.573 247 L HA -0.026 4.314 4.340 0.000 0.000 0.290 247 L C 1.119 177.998 176.870 0.014 0.000 1.247 247 L CA 0.856 55.714 54.840 0.029 0.000 0.876 247 L CB -0.571 41.452 42.059 -0.061 0.000 1.123 247 L HN 0.603 nan 8.230 nan 0.000 0.505 248 T N 2.672 117.204 114.554 -0.036 0.000 2.793 248 T HA 0.157 4.507 4.350 0.000 0.000 0.289 248 T C 0.637 175.213 174.700 -0.206 0.000 0.956 248 T CA -0.158 61.800 62.100 -0.237 0.000 1.177 248 T CB -0.368 68.382 68.868 -0.197 0.000 0.897 248 T HN 0.804 nan 8.240 nan 0.000 0.533 249 T N 1.344 115.753 114.554 -0.241 0.000 2.868 249 T HA 0.132 4.482 4.350 0.000 0.000 0.292 249 T C 1.735 176.320 174.700 -0.192 0.000 1.028 249 T CA -0.655 61.344 62.100 -0.168 0.000 1.059 249 T CB 0.837 69.624 68.868 -0.135 0.000 0.991 249 T HN 0.417 nan 8.240 nan 0.000 0.531 250 T N 1.430 115.877 114.554 -0.178 0.000 2.653 250 T HA -0.149 4.201 4.350 0.000 0.000 0.268 250 T C 1.445 176.015 174.700 -0.216 0.000 1.035 250 T CA 2.012 63.975 62.100 -0.229 0.000 1.154 250 T CB -0.649 68.091 68.868 -0.212 0.000 0.862 250 T HN 0.720 nan 8.240 nan 0.000 0.441 251 D N 0.506 120.808 120.400 -0.163 0.000 2.178 251 D HA -0.042 4.598 4.640 0.000 0.000 0.201 251 D C 2.201 178.420 176.300 -0.136 0.000 0.980 251 D CA 0.891 54.810 54.000 -0.135 0.000 0.842 251 D CB -0.207 40.534 40.800 -0.099 0.000 0.948 251 D HN 0.535 nan 8.370 nan 0.000 0.472 252 E N 0.160 120.261 120.200 -0.166 0.000 2.015 252 E HA -0.063 4.287 4.350 0.000 0.000 0.191 252 E C 2.338 178.847 176.600 -0.153 0.000 0.991 252 E CA 0.367 56.661 56.400 -0.177 0.000 0.802 252 E CB -0.016 29.493 29.700 -0.319 0.000 0.759 252 E HN 0.222 nan 8.360 nan 0.000 0.447 253 I N 1.199 121.659 120.570 -0.182 0.000 2.185 253 I HA -0.382 3.789 4.170 0.000 0.000 0.246 253 I C 2.757 178.797 176.117 -0.129 0.000 1.088 253 I CA 1.451 62.663 61.300 -0.147 0.000 1.347 253 I CB -0.348 37.519 38.000 -0.222 0.000 1.041 253 I HN 0.236 nan 8.210 nan 0.000 0.415 254 Q N 0.212 119.910 119.800 -0.170 0.000 2.124 254 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 254 Q C 2.315 178.271 176.000 -0.074 0.000 0.977 254 Q CA 2.082 57.804 55.803 -0.134 0.000 0.850 254 Q CB -0.024 28.624 28.738 -0.149 0.000 0.901 254 Q HN 0.339 nan 8.270 nan 0.000 0.429 255 S N -0.413 115.244 115.700 -0.070 0.000 2.406 255 S HA -0.030 4.440 4.470 0.000 0.000 0.228 255 S C 1.806 176.390 174.600 -0.026 0.000 1.020 255 S CA 0.604 58.777 58.200 -0.044 0.000 0.965 255 S CB -0.140 63.036 63.200 -0.040 0.000 0.798 255 S HN 0.405 nan 8.310 nan 0.000 0.488 256 I N 1.706 122.263 120.570 -0.022 0.000 2.099 256 I HA -0.202 3.969 4.170 0.000 0.000 0.239 256 I C 2.187 178.307 176.117 0.006 0.000 1.066 256 I CA 1.572 62.873 61.300 0.002 0.000 1.324 256 I CB -1.213 36.796 38.000 0.015 0.000 1.037 256 I HN 0.339 nan 8.210 nan 0.000 0.401 257 I N 0.516 121.096 120.570 0.016 0.000 2.286 257 I HA -0.251 3.919 4.170 0.000 0.000 0.248 257 I C 2.714 178.830 176.117 -0.001 0.000 1.115 257 I CA 1.075 62.393 61.300 0.029 0.000 1.392 257 I CB -0.343 37.701 38.000 0.073 0.000 1.065 257 I HN 0.161 nan 8.210 nan 0.000 0.418 258 S N 0.683 116.374 115.700 -0.014 0.000 2.368 258 S HA -0.162 4.309 4.470 0.000 0.000 0.225 258 S C 1.836 176.414 174.600 -0.035 0.000 1.030 258 S CA 1.282 59.466 58.200 -0.026 0.000 0.999 258 S CB -0.331 62.852 63.200 -0.029 0.000 0.844 258 S HN 0.449 nan 8.310 nan 0.000 0.459 259 N N 0.742 119.420 118.700 -0.036 0.000 2.084 259 N HA -0.106 4.635 4.740 0.000 0.000 0.190 259 N C 2.092 177.549 175.510 -0.088 0.000 1.030 259 N CA 1.805 54.820 53.050 -0.059 0.000 0.849 259 N CB -0.713 37.750 38.487 -0.040 0.000 1.012 259 N HN 0.542 nan 8.380 nan 0.000 0.423 260 T N 0.539 115.061 114.554 -0.054 0.000 2.867 260 T HA 0.017 4.367 4.350 0.000 0.000 0.268 260 T C 2.154 176.825 174.700 -0.048 0.000 1.057 260 T CA 0.521 62.590 62.100 -0.052 0.000 1.136 260 T CB -0.081 68.781 68.868 -0.011 0.000 0.874 260 T HN 0.083 nan 8.240 nan 0.000 0.466 261 L N 0.227 121.426 121.223 -0.040 0.000 2.044 261 L HA 0.080 4.420 4.340 0.000 0.000 0.205 261 L C 2.993 179.837 176.870 -0.043 0.000 1.075 261 L CA 1.581 56.399 54.840 -0.036 0.000 0.747 261 L CB -0.460 41.576 42.059 -0.038 0.000 0.903 261 L HN 0.265 nan 8.230 nan 0.000 0.435 262 K N 0.293 120.660 120.400 -0.056 0.000 2.148 262 K HA -0.126 4.194 4.320 0.000 0.000 0.204 262 K C 1.810 178.359 176.600 -0.085 0.000 1.050 262 K CA 1.241 57.494 56.287 -0.058 0.000 0.942 262 K CB 0.075 32.542 32.500 -0.055 0.000 0.724 262 K HN 0.278 nan 8.250 nan 0.000 0.446 263 A N 0.831 123.562 122.820 -0.148 0.000 2.195 263 A HA 0.041 4.362 4.320 0.000 0.000 0.210 263 A C 0.666 178.178 177.584 -0.120 0.000 1.165 263 A CA 0.270 52.153 52.037 -0.257 0.000 0.806 263 A CB -0.186 18.426 19.000 -0.647 0.000 0.847 263 A HN 0.484 nan 8.150 nan 0.000 0.482 264 R N -0.577 119.889 120.500 -0.057 0.000 3.092 264 R HA -0.137 4.204 4.340 0.000 0.000 0.245 264 R C -2.537 173.784 176.300 0.034 0.000 0.881 264 R CA 0.360 56.460 56.100 0.000 0.000 0.614 264 R CB -1.581 28.729 30.300 0.016 0.000 1.128 264 R HN 0.254 nan 8.270 nan 0.000 0.483 265 P HA -0.014 nan 4.420 nan 0.000 0.268 265 P C -0.562 176.797 177.300 0.099 0.000 1.205 265 P CA -0.353 62.803 63.100 0.094 0.000 0.771 265 P CB 0.577 32.327 31.700 0.083 0.000 0.858 266 L N 4.988 126.284 121.223 0.122 0.000 2.261 266 L HA 0.300 4.640 4.340 0.000 0.000 0.289 266 L C -0.972 175.979 176.870 0.136 0.000 1.059 266 L CA -0.214 54.699 54.840 0.122 0.000 0.816 266 L CB 0.420 42.550 42.059 0.119 0.000 1.191 266 L HN 0.027 nan 8.230 nan 0.000 0.431 267 V N 5.872 125.866 119.914 0.133 0.000 2.294 267 V HA 0.301 4.421 4.120 0.000 0.000 0.272 267 V C 0.251 176.435 176.094 0.149 0.000 1.027 267 V CA -0.507 61.854 62.300 0.102 0.000 0.823 267 V CB 0.800 32.674 31.823 0.085 0.000 1.030 267 V HN 0.858 nan 8.190 nan 0.000 0.457 268 Q N 3.766 123.622 119.800 0.093 0.000 2.286 268 Q HA 0.174 4.514 4.340 0.000 0.000 0.267 268 Q C -0.833 175.176 176.000 0.014 0.000 1.028 268 Q CA -0.173 55.700 55.803 0.115 0.000 0.901 268 Q CB 0.344 29.170 28.738 0.146 0.000 1.183 268 Q HN 0.779 nan 8.270 nan 0.000 0.392 269 H N 4.087 123.168 119.070 0.018 0.000 2.556 269 H HA 0.341 4.898 4.556 0.000 0.000 0.310 269 H C -0.741 174.598 175.328 0.018 0.000 1.057 269 H CA -0.328 55.722 56.048 0.004 0.000 1.264 269 H CB 0.704 30.472 29.762 0.011 0.000 1.404 269 H HN 0.565 nan 8.280 nan 0.000 0.462 270 I N 3.764 124.379 120.570 0.074 0.000 2.347 270 I HA 0.258 4.428 4.170 0.000 0.000 0.283 270 I C 0.234 176.390 176.117 0.065 0.000 1.058 270 I CA -0.087 61.258 61.300 0.075 0.000 1.202 270 I CB 0.644 38.681 38.000 0.062 0.000 1.386 270 I HN 0.521 nan 8.210 nan 0.000 0.475 271 T N 3.472 118.083 114.554 0.094 0.000 2.731 271 T HA 0.399 4.749 4.350 0.000 0.000 0.300 271 T C -0.571 174.196 174.700 0.112 0.000 1.283 271 T CA -0.772 61.387 62.100 0.099 0.000 1.005 271 T CB 1.149 70.097 68.868 0.133 0.000 1.420 271 T HN 0.574 nan 8.240 nan 0.000 0.503 272 N N 0.690 119.477 118.700 0.145 0.000 2.288 272 N HA 0.397 5.138 4.740 0.000 0.000 0.237 272 N C 1.591 177.143 175.510 0.069 0.000 1.311 272 N CA -0.066 53.046 53.050 0.103 0.000 0.909 272 N CB 0.308 38.862 38.487 0.112 0.000 1.167 272 N HN 0.751 nan 8.380 nan 0.000 0.476 273 K N 0.151 120.569 120.400 0.030 0.000 2.211 273 K HA -0.109 4.211 4.320 0.000 0.000 0.204 273 K C 1.962 178.554 176.600 -0.013 0.000 1.047 273 K CA 2.069 58.364 56.287 0.012 0.000 0.935 273 K CB -1.481 31.021 32.500 0.002 0.000 0.728 273 K HN 0.505 nan 8.250 nan 0.000 0.452 274 V N -1.540 118.330 119.914 -0.074 0.000 2.323 274 V HA -0.160 3.961 4.120 0.000 0.000 0.244 274 V C 2.159 178.164 176.094 -0.149 0.000 1.041 274 V CA 1.843 64.040 62.300 -0.172 0.000 1.025 274 V CB -1.129 30.489 31.823 -0.342 0.000 0.656 274 V HN 0.723 nan 8.190 nan 0.000 0.451 275 H N -0.154 118.972 119.070 0.093 0.000 2.551 275 H HA 0.111 4.667 4.556 0.000 0.000 0.266 275 H C 2.266 177.640 175.328 0.077 0.000 0.977 275 H CA 0.575 56.697 56.048 0.124 0.000 1.163 275 H CB -0.028 29.791 29.762 0.095 0.000 1.381 275 H HN 0.405 nan 8.280 nan 0.000 0.581 276 Q N 0.971 120.847 119.800 0.127 0.000 1.935 276 Q HA -0.218 4.123 4.340 0.000 0.000 0.212 276 Q C 2.000 178.017 176.000 0.029 0.000 1.008 276 Q CA 1.633 57.469 55.803 0.056 0.000 0.868 276 Q CB -0.639 28.122 28.738 0.038 0.000 0.946 276 Q HN 0.420 nan 8.270 nan 0.000 0.418 277 N N 0.144 118.876 118.700 0.054 0.000 2.043 277 N HA -0.157 4.583 4.740 0.000 0.000 0.193 277 N C 1.525 177.119 175.510 0.140 0.000 1.037 277 N CA 1.054 54.142 53.050 0.062 0.000 0.851 277 N CB -0.439 38.080 38.487 0.052 0.000 1.027 277 N HN 0.126 nan 8.380 nan 0.000 0.422 278 F N 1.023 120.974 119.950 0.001 0.000 2.069 278 F HA 0.004 4.531 4.527 0.000 0.000 0.298 278 F C 2.262 178.080 175.800 0.029 0.000 1.113 278 F CA 1.754 59.772 58.000 0.031 0.000 1.214 278 F CB -1.109 37.936 39.000 0.074 0.000 0.978 278 F HN 0.113 nan 8.300 nan 0.000 0.474 279 G N -0.682 108.105 108.800 -0.022 0.000 2.450 279 G HA2 -0.179 3.782 3.960 0.000 0.000 0.220 279 G HA3 -0.179 3.782 3.960 0.000 0.000 0.220 279 G C 1.799 176.532 174.900 -0.278 0.000 1.130 279 G CA 0.899 45.894 45.100 -0.174 0.000 0.760 279 G HN 0.620 nan 8.290 nan 0.000 0.557 280 A N 0.734 123.393 122.820 -0.269 0.000 2.014 280 A HA 0.024 4.344 4.320 0.000 0.000 0.218 280 A C 2.120 179.647 177.584 -0.095 0.000 1.163 280 A CA 1.559 53.451 52.037 -0.243 0.000 0.652 280 A CB -0.396 18.503 19.000 -0.168 0.000 0.808 280 A HN 0.497 nan 8.150 nan 0.000 0.449 281 N N -0.397 118.279 118.700 -0.041 0.000 2.207 281 N HA -0.068 4.672 4.740 0.000 0.000 0.182 281 N C 1.517 177.020 175.510 -0.011 0.000 1.020 281 N CA 1.095 54.152 53.050 0.012 0.000 0.858 281 N CB -0.096 38.455 38.487 0.106 0.000 0.991 281 N HN 0.227 nan 8.380 nan 0.000 0.427 282 V N 0.899 120.758 119.914 -0.093 0.000 2.343 282 V HA -0.233 3.887 4.120 0.000 0.000 0.247 282 V C 2.133 178.216 176.094 -0.019 0.000 1.051 282 V CA 1.782 64.025 62.300 -0.095 0.000 1.036 282 V CB -0.796 30.899 31.823 -0.212 0.000 0.654 282 V HN 0.398 nan 8.190 nan 0.000 0.451 283 T N 0.250 114.799 114.554 -0.009 0.000 2.737 283 T HA -0.130 4.220 4.350 0.000 0.000 0.265 283 T C 1.895 176.620 174.700 0.043 0.000 1.038 283 T CA 1.288 63.415 62.100 0.046 0.000 1.144 283 T CB -0.338 68.587 68.868 0.094 0.000 0.866 283 T HN 0.174 nan 8.240 nan 0.000 0.434 284 L N 1.405 122.645 121.223 0.027 0.000 2.131 284 L HA 0.125 4.465 4.340 0.000 0.000 0.210 284 L C 2.605 179.524 176.870 0.081 0.000 1.092 284 L CA 1.419 56.285 54.840 0.044 0.000 0.759 284 L CB -1.381 40.692 42.059 0.024 0.000 0.903 284 L HN 0.255 nan 8.230 nan 0.000 0.435 285 A N -1.185 121.687 122.820 0.087 0.000 1.969 285 A HA -0.086 4.235 4.320 0.000 0.000 0.218 285 A C 1.986 179.652 177.584 0.138 0.000 1.169 285 A CA 0.958 53.096 52.037 0.168 0.000 0.635 285 A CB -0.566 18.512 19.000 0.131 0.000 0.810 285 A HN 0.416 nan 8.150 nan 0.000 0.445 286 L N -0.307 120.956 121.223 0.067 0.000 2.660 286 L HA 0.180 4.520 4.340 0.000 0.000 0.238 286 L C 1.407 178.293 176.870 0.028 0.000 1.161 286 L CA 0.337 55.196 54.840 0.032 0.000 0.937 286 L CB -0.649 41.426 42.059 0.027 0.000 1.122 286 L HN 0.548 nan 8.230 nan 0.000 0.435 287 G N 0.693 109.525 108.800 0.052 0.000 2.273 287 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 287 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 287 G C 0.045 174.967 174.900 0.037 0.000 1.047 287 G CA 0.488 45.614 45.100 0.044 0.000 0.869 287 G HN 0.486 nan 8.290 nan 0.000 0.502 288 S N -1.144 114.584 115.700 0.047 0.000 2.541 288 S HA 0.778 5.248 4.470 0.000 0.000 0.280 288 S C -0.240 174.397 174.600 0.062 0.000 1.112 288 S CA -0.077 58.153 58.200 0.051 0.000 0.925 288 S CB 2.057 65.289 63.200 0.053 0.000 1.067 288 S HN 1.360 nan 8.310 nan 0.000 0.479 289 S N 2.428 118.167 115.700 0.065 0.000 2.499 289 S HA 0.560 5.031 4.470 0.000 0.000 0.275 289 S C -2.626 172.025 174.600 0.085 0.000 1.257 289 S CA -1.078 57.160 58.200 0.064 0.000 1.050 289 S CB 0.137 63.372 63.200 0.058 0.000 0.937 289 S HN 0.641 nan 8.310 nan 0.000 0.490 290 P HA 0.546 nan 4.420 nan 0.000 0.296 290 P C -0.953 176.399 177.300 0.086 0.000 1.301 290 P CA -0.700 62.461 63.100 0.102 0.000 0.862 290 P CB 1.070 32.757 31.700 -0.022 0.000 1.046 291 I N 3.939 124.593 120.570 0.139 0.000 2.465 291 I HA 0.294 4.464 4.170 0.000 0.000 0.291 291 I C 1.001 177.195 176.117 0.128 0.000 1.014 291 I CA -0.948 60.417 61.300 0.109 0.000 1.093 291 I CB 2.412 40.478 38.000 0.110 0.000 1.267 291 I HN 0.149 nan 8.210 nan 0.000 0.431 292 M N 3.960 123.611 119.600 0.086 0.000 2.756 292 M HA 0.126 4.607 4.480 0.000 0.000 0.320 292 M C 0.556 176.907 176.300 0.084 0.000 1.245 292 M CA 0.005 55.360 55.300 0.091 0.000 0.972 292 M CB -0.415 32.217 32.600 0.053 0.000 1.327 292 M HN 0.460 nan 8.290 nan 0.000 0.505 293 S N 1.713 117.466 115.700 0.089 0.000 2.465 293 S HA 0.115 4.585 4.470 0.000 0.000 0.280 293 S C 0.599 175.248 174.600 0.081 0.000 1.232 293 S CA 0.059 58.306 58.200 0.077 0.000 1.066 293 S CB 0.331 63.578 63.200 0.079 0.000 0.929 293 S HN 0.502 nan 8.310 nan 0.000 0.494 294 E N 4.379 124.619 120.200 0.067 0.000 2.499 294 E HA 0.268 4.618 4.350 0.000 0.000 0.207 294 E C -0.638 175.994 176.600 0.054 0.000 1.034 294 E CA -0.065 56.374 56.400 0.065 0.000 1.098 294 E CB 0.344 30.079 29.700 0.060 0.000 1.148 294 E HN 0.643 nan 8.360 nan 0.000 0.447 295 I N 1.611 122.213 120.570 0.052 0.000 2.321 295 I HA 0.040 4.210 4.170 0.000 0.000 0.291 295 I C 1.476 177.616 176.117 0.039 0.000 0.998 295 I CA -0.178 61.145 61.300 0.040 0.000 1.227 295 I CB 1.426 39.447 38.000 0.035 0.000 1.368 295 I HN 0.076 nan 8.210 nan 0.000 0.466 296 Q N 2.668 122.485 119.800 0.028 0.000 2.084 296 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 296 Q C 2.061 178.069 176.000 0.012 0.000 0.978 296 Q CA 2.061 57.876 55.803 0.020 0.000 0.844 296 Q CB 0.172 28.914 28.738 0.006 0.000 0.898 296 Q HN 0.886 nan 8.270 nan 0.000 0.426 297 S N 0.617 116.322 115.700 0.009 0.000 2.383 297 S HA -0.146 4.324 4.470 0.000 0.000 0.227 297 S C 1.618 176.220 174.600 0.004 0.000 1.026 297 S CA 0.917 59.118 58.200 0.002 0.000 0.981 297 S CB -0.252 62.949 63.200 0.001 0.000 0.818 297 S HN 0.336 nan 8.310 nan 0.000 0.472 298 E N 0.754 120.963 120.200 0.015 0.000 2.150 298 E HA -0.049 4.301 4.350 0.000 0.000 0.193 298 E C 1.973 178.583 176.600 0.017 0.000 0.985 298 E CA 0.698 57.109 56.400 0.018 0.000 0.814 298 E CB -0.273 29.447 29.700 0.033 0.000 0.752 298 E HN 0.298 nan 8.360 nan 0.000 0.466 299 V N 2.025 121.956 119.914 0.029 0.000 2.370 299 V HA -0.310 3.810 4.120 0.000 0.000 0.252 299 V C 1.972 178.050 176.094 -0.026 0.000 1.068 299 V CA 1.696 64.022 62.300 0.045 0.000 1.061 299 V CB -0.367 31.498 31.823 0.070 0.000 0.656 299 V HN 0.324 nan 8.190 nan 0.000 0.455 300 N N -0.270 118.404 118.700 -0.043 0.000 2.207 300 N HA -0.103 4.637 4.740 0.000 0.000 0.182 300 N C 1.511 176.965 175.510 -0.093 0.000 1.020 300 N CA 1.428 54.428 53.050 -0.084 0.000 0.858 300 N CB -0.269 38.181 38.487 -0.062 0.000 0.991 300 N HN 0.516 nan 8.380 nan 0.000 0.427 301 D N 0.803 121.170 120.400 -0.055 0.000 2.144 301 D HA -0.121 4.519 4.640 0.000 0.000 0.199 301 D C 1.975 178.245 176.300 -0.049 0.000 0.984 301 D CA 0.406 54.380 54.000 -0.044 0.000 0.834 301 D CB -0.140 40.648 40.800 -0.020 0.000 0.955 301 D HN 0.113 nan 8.370 nan 0.000 0.465 302 L N 1.183 122.381 121.223 -0.042 0.000 2.027 302 L HA -0.025 4.315 4.340 0.000 0.000 0.206 302 L C 2.276 179.093 176.870 -0.088 0.000 1.074 302 L CA 1.297 56.129 54.840 -0.014 0.000 0.745 302 L CB -1.128 40.965 42.059 0.056 0.000 0.898 302 L HN -0.044 nan 8.230 nan 0.000 0.433 303 A N -1.463 121.178 122.820 -0.298 0.000 2.209 303 A HA 0.116 4.436 4.320 0.000 0.000 0.212 303 A C 2.277 179.683 177.584 -0.296 0.000 1.158 303 A CA 1.132 52.807 52.037 -0.604 0.000 0.742 303 A CB -0.641 17.590 19.000 -1.281 0.000 0.790 303 A HN 0.406 nan 8.150 nan 0.000 0.472 304 A N -0.214 122.504 122.820 -0.171 0.000 1.975 304 A HA 0.276 4.596 4.320 0.000 0.000 0.215 304 A C 0.950 178.494 177.584 -0.067 0.000 1.170 304 A CA 0.012 51.985 52.037 -0.107 0.000 0.656 304 A CB -0.325 18.628 19.000 -0.079 0.000 0.821 304 A HN 0.436 nan 8.150 nan 0.000 0.449 305 I N 1.570 122.114 120.570 -0.043 0.000 2.775 305 I HA 0.032 4.202 4.170 0.000 0.000 0.290 305 I C -2.053 174.065 176.117 0.002 0.000 1.203 305 I CA -1.352 59.945 61.300 -0.005 0.000 1.433 305 I CB 0.551 38.566 38.000 0.024 0.000 1.354 305 I HN 0.117 nan 8.210 nan 0.000 0.579 306 P HA 0.006 nan 4.420 nan 0.000 0.267 306 P C -0.569 176.772 177.300 0.068 0.000 1.200 306 P CA 0.155 63.245 63.100 -0.016 0.000 0.772 306 P CB 0.161 31.881 31.700 0.032 0.000 0.855 307 H N -1.430 117.660 119.070 0.035 0.000 2.594 307 H HA -0.148 4.409 4.556 0.000 0.000 0.316 307 H C 0.450 175.822 175.328 0.074 0.000 1.107 307 H CA 0.464 56.540 56.048 0.048 0.000 1.133 307 H CB -1.743 28.042 29.762 0.039 0.000 1.459 307 H HN 0.501 nan 8.280 nan 0.000 0.411 308 A N 0.298 123.207 122.820 0.149 0.000 2.287 308 A HA 0.733 5.053 4.320 0.000 0.000 0.273 308 A C 0.592 178.341 177.584 0.275 0.000 1.091 308 A CA 0.399 52.558 52.037 0.203 0.000 0.817 308 A CB 1.043 20.148 19.000 0.176 0.000 1.069 308 A HN 0.316 nan 8.150 nan 0.000 0.492 309 T N 0.452 115.190 114.554 0.305 0.000 3.159 309 T HA 0.413 4.763 4.350 0.000 0.000 0.343 309 T C -1.491 173.126 174.700 -0.138 0.000 1.364 309 T CA -0.357 61.817 62.100 0.124 0.000 1.102 309 T CB 1.098 70.004 68.868 0.063 0.000 1.263 309 T HN 0.696 nan 8.240 nan 0.000 0.477 310 L N 3.961 124.910 121.223 -0.457 0.000 2.287 310 L HA 0.687 5.027 4.340 0.000 0.000 0.287 310 L C -1.009 175.680 176.870 -0.301 0.000 1.022 310 L CA -0.697 53.781 54.840 -0.603 0.000 0.814 310 L CB 0.930 42.345 42.059 -1.073 0.000 1.217 310 L HN 0.593 nan 8.230 nan 0.000 0.420 311 L N 6.768 127.813 121.223 -0.296 0.000 2.307 311 L HA 0.520 4.860 4.340 0.000 0.000 0.284 311 L C -1.580 175.170 176.870 -0.200 0.000 1.023 311 L CA -0.565 54.102 54.840 -0.287 0.000 0.810 311 L CB 1.620 43.378 42.059 -0.503 0.000 1.231 311 L HN 0.696 nan 8.230 nan 0.000 0.423 312 L N 5.088 126.225 121.223 -0.145 0.000 2.372 312 L HA 0.428 4.768 4.340 0.000 0.000 0.274 312 L C -0.910 175.857 176.870 -0.171 0.000 0.988 312 L CA -0.420 54.379 54.840 -0.069 0.000 0.833 312 L CB 1.955 44.062 42.059 0.081 0.000 1.236 312 L HN 0.657 nan 8.230 nan 0.000 0.410 313 N N 1.120 119.745 118.700 -0.124 0.000 2.456 313 N HA 0.494 5.234 4.740 0.000 0.000 0.296 313 N C -0.683 174.765 175.510 -0.103 0.000 1.102 313 N CA -0.286 52.660 53.050 -0.173 0.000 0.924 313 N CB 1.901 40.330 38.487 -0.095 0.000 1.186 313 N HN 0.397 nan 8.380 nan 0.000 0.492 314 T N -0.117 114.342 114.554 -0.158 0.000 2.902 314 T HA 0.497 4.847 4.350 0.000 0.000 0.280 314 T C 1.108 175.790 174.700 -0.031 0.000 0.992 314 T CA 0.348 62.412 62.100 -0.060 0.000 1.015 314 T CB 0.993 69.812 68.868 -0.080 0.000 1.044 314 T HN 0.709 nan 8.240 nan 0.000 0.520 315 G N 1.129 109.927 108.800 -0.002 0.000 2.162 315 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 315 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 315 G C 0.374 175.294 174.900 0.032 0.000 0.976 315 G CA 0.388 45.495 45.100 0.013 0.000 0.655 315 G HN 0.926 nan 8.290 nan 0.000 0.533 316 S N -1.309 114.412 115.700 0.036 0.000 2.593 316 S HA 0.442 4.912 4.470 0.000 0.000 0.269 316 S C 1.601 176.229 174.600 0.047 0.000 1.334 316 S CA 0.492 58.721 58.200 0.049 0.000 1.015 316 S CB 1.656 64.890 63.200 0.056 0.000 0.912 316 S HN 1.377 nan 8.310 nan 0.000 0.541 317 V N 3.046 122.988 119.914 0.047 0.000 3.406 317 V HA 0.409 4.529 4.120 0.000 0.000 0.263 317 V C 0.917 177.038 176.094 0.045 0.000 1.172 317 V CA 0.958 63.282 62.300 0.041 0.000 1.140 317 V CB -0.881 30.963 31.823 0.035 0.000 0.784 317 V HN 0.923 nan 8.190 nan 0.000 0.467 318 A N 1.851 124.704 122.820 0.054 0.000 2.407 318 A HA 0.624 4.944 4.320 0.000 0.000 0.248 318 A C -2.366 175.256 177.584 0.065 0.000 1.082 318 A CA -1.092 50.980 52.037 0.058 0.000 0.785 318 A CB -0.222 18.818 19.000 0.067 0.000 1.020 318 A HN 0.451 nan 8.150 nan 0.000 0.489 319 P HA 0.249 nan 4.420 nan 0.000 0.276 319 P C -2.108 175.241 177.300 0.082 0.000 1.230 319 P CA -1.379 61.757 63.100 0.060 0.000 0.776 319 P CB 0.286 32.011 31.700 0.041 0.000 0.888 320 P HA -0.303 nan 4.420 nan 0.000 0.218 320 P C 1.632 178.985 177.300 0.089 0.000 1.154 320 P CA 2.552 65.763 63.100 0.186 0.000 0.872 320 P CB -0.457 31.369 31.700 0.211 0.000 0.790 321 E N -0.480 119.733 120.200 0.022 0.000 2.219 321 E HA -0.261 4.089 4.350 0.000 0.000 0.198 321 E C 1.725 178.279 176.600 -0.078 0.000 0.998 321 E CA 2.206 58.569 56.400 -0.062 0.000 0.818 321 E CB -1.431 28.248 29.700 -0.034 0.000 0.741 321 E HN 0.476 nan 8.360 nan 0.000 0.477 322 M N -1.012 118.579 119.600 -0.014 0.000 2.447 322 M HA 0.247 4.727 4.480 0.000 0.000 0.266 322 M C 2.211 178.527 176.300 0.027 0.000 1.120 322 M CA 1.091 56.393 55.300 0.003 0.000 1.166 322 M CB 0.094 32.712 32.600 0.030 0.000 1.349 322 M HN 0.192 nan 8.290 nan 0.000 0.463 323 L N 0.646 121.914 121.223 0.075 0.000 2.012 323 L HA -0.212 4.128 4.340 0.000 0.000 0.210 323 L C 2.759 179.690 176.870 0.102 0.000 1.073 323 L CA 2.022 56.953 54.840 0.151 0.000 0.748 323 L CB -1.113 41.103 42.059 0.261 0.000 0.891 323 L HN 0.463 nan 8.230 nan 0.000 0.431 324 K N 0.428 120.738 120.400 -0.149 0.000 2.020 324 K HA -0.255 4.065 4.320 0.000 0.000 0.212 324 K C 2.176 178.631 176.600 -0.242 0.000 1.050 324 K CA 1.661 57.592 56.287 -0.593 0.000 0.929 324 K CB -0.215 31.494 32.500 -1.318 0.000 0.714 324 K HN 0.276 nan 8.250 nan 0.000 0.443 325 A N 0.786 123.509 122.820 -0.162 0.000 1.927 325 A HA -0.225 4.095 4.320 0.000 0.000 0.220 325 A C 2.284 179.870 177.584 0.002 0.000 1.185 325 A CA 2.391 54.382 52.037 -0.078 0.000 0.639 325 A CB -0.858 18.115 19.000 -0.046 0.000 0.820 325 A HN 0.568 nan 8.150 nan 0.000 0.451 326 A N -0.452 122.407 122.820 0.066 0.000 1.850 326 A HA 0.115 4.435 4.320 0.000 0.000 0.212 326 A C 2.078 179.805 177.584 0.239 0.000 1.208 326 A CA 1.050 53.195 52.037 0.180 0.000 0.609 326 A CB -0.600 18.515 19.000 0.193 0.000 0.860 326 A HN 0.430 nan 8.150 nan 0.000 0.448 327 I N -0.353 120.328 120.570 0.185 0.000 2.181 327 I HA -0.364 3.806 4.170 0.000 0.000 0.247 327 I C 2.730 178.924 176.117 0.129 0.000 1.081 327 I CA 2.162 63.573 61.300 0.184 0.000 1.340 327 I CB -0.288 37.837 38.000 0.209 0.000 1.036 327 I HN 0.400 nan 8.210 nan 0.000 0.417 328 R N 1.473 122.010 120.500 0.062 0.000 2.062 328 R HA -0.120 4.220 4.340 0.000 0.000 0.231 328 R C 2.332 178.664 176.300 0.053 0.000 1.136 328 R CA 1.812 57.924 56.100 0.020 0.000 0.948 328 R CB -0.690 29.579 30.300 -0.053 0.000 0.845 328 R HN 0.308 nan 8.270 nan 0.000 0.430 329 A N -0.464 122.393 122.820 0.063 0.000 1.958 329 A HA -0.216 4.104 4.320 0.000 0.000 0.221 329 A C 2.046 179.611 177.584 -0.032 0.000 1.178 329 A CA 1.759 53.799 52.037 0.005 0.000 0.642 329 A CB -0.897 18.099 19.000 -0.007 0.000 0.816 329 A HN 0.567 nan 8.150 nan 0.000 0.453 330 Y N -0.519 119.799 120.300 0.030 0.000 2.314 330 Y HA -0.049 4.501 4.550 0.000 0.000 0.294 330 Y C 2.326 178.254 175.900 0.046 0.000 1.119 330 Y CA 1.395 59.521 58.100 0.044 0.000 1.179 330 Y CB -0.438 38.063 38.460 0.069 0.000 1.025 330 Y HN 0.411 nan 8.280 nan 0.000 0.541 331 N N -0.117 118.695 118.700 0.187 0.000 2.223 331 N HA -0.177 4.564 4.740 0.000 0.000 0.185 331 N C 0.995 176.564 175.510 0.099 0.000 1.016 331 N CA 1.041 54.174 53.050 0.139 0.000 0.863 331 N CB -0.047 38.507 38.487 0.111 0.000 0.983 331 N HN 0.267 nan 8.380 nan 0.000 0.429 332 D N 0.248 120.682 120.400 0.055 0.000 2.117 332 D HA -0.079 4.561 4.640 0.000 0.000 0.197 332 D C 1.612 177.918 176.300 0.011 0.000 0.987 332 D CA 0.889 54.904 54.000 0.024 0.000 0.829 332 D CB -0.106 40.688 40.800 -0.010 0.000 0.961 332 D HN 0.052 nan 8.370 nan 0.000 0.460 333 V N 0.136 120.042 119.914 -0.013 0.000 3.623 333 V HA 0.035 4.155 4.120 0.000 0.000 0.271 333 V C 0.626 176.715 176.094 -0.007 0.000 1.248 333 V CA 0.107 62.386 62.300 -0.034 0.000 1.156 333 V CB -0.795 30.972 31.823 -0.095 0.000 0.870 333 V HN 0.266 nan 8.190 nan 0.000 0.453 334 K N 0.021 120.440 120.400 0.032 0.000 3.129 334 K HA -0.180 4.140 4.320 0.000 0.000 0.273 334 K C 0.285 176.908 176.600 0.040 0.000 1.123 334 K CA 0.419 56.723 56.287 0.029 0.000 0.800 334 K CB -0.642 31.849 32.500 -0.015 0.000 1.238 334 K HN 0.388 nan 8.250 nan 0.000 0.492 335 R N -0.034 120.530 120.500 0.107 0.000 2.573 335 R HA 0.374 4.715 4.340 0.000 0.000 0.272 335 R C -2.530 173.908 176.300 0.230 0.000 1.009 335 R CA -2.131 54.070 56.100 0.168 0.000 1.059 335 R CB 0.639 31.084 30.300 0.241 0.000 1.112 335 R HN -0.121 nan 8.270 nan 0.000 0.517 336 P HA 0.315 nan 4.420 nan 0.000 0.286 336 P C -0.470 176.905 177.300 0.125 0.000 1.269 336 P CA -0.072 63.130 63.100 0.168 0.000 0.787 336 P CB 0.560 32.334 31.700 0.124 0.000 0.920 337 I N 2.751 123.425 120.570 0.173 0.000 2.377 337 I HA 0.319 4.489 4.170 0.000 0.000 0.293 337 I C -0.208 176.016 176.117 0.179 0.000 0.987 337 I CA -1.078 60.312 61.300 0.150 0.000 1.185 337 I CB 1.827 40.028 38.000 0.335 0.000 1.341 337 I HN -0.042 nan 8.210 nan 0.000 0.455 338 V N 6.601 126.544 119.914 0.048 0.000 2.370 338 V HA 0.299 4.419 4.120 0.000 0.000 0.283 338 V C -0.599 175.461 176.094 -0.057 0.000 1.023 338 V CA -0.536 61.768 62.300 0.008 0.000 0.857 338 V CB 1.509 33.299 31.823 -0.056 0.000 0.985 338 V HN 0.415 nan 8.190 nan 0.000 0.443 339 F N 4.547 124.304 119.950 -0.322 0.000 2.411 339 F HA 0.585 5.112 4.527 0.000 0.000 0.352 339 F C -0.173 175.430 175.800 -0.328 0.000 1.123 339 F CA -0.941 56.750 58.000 -0.515 0.000 1.044 339 F CB 1.350 39.698 39.000 -1.087 0.000 1.135 339 F HN 0.493 nan 8.300 nan 0.000 0.461 340 D N 8.469 128.368 120.400 -0.835 0.000 2.438 340 D HA 0.342 4.982 4.640 0.000 0.000 0.257 340 D C -2.913 172.900 176.300 -0.811 0.000 1.148 340 D CA -2.420 51.191 54.000 -0.647 0.000 0.902 340 D CB 1.460 42.017 40.800 -0.405 0.000 1.062 340 D HN 0.142 nan 8.370 nan 0.000 0.518 341 P HA 0.112 nan 4.420 nan 0.000 0.280 341 P C 0.312 177.493 177.300 -0.199 0.000 1.386 341 P CA -0.420 62.362 63.100 -0.530 0.000 0.899 341 P CB 0.922 32.518 31.700 -0.175 0.000 1.098 342 V N 2.316 122.127 119.914 -0.171 0.000 3.140 342 V HA 0.521 4.641 4.120 0.000 0.000 0.379 342 V C 1.143 177.225 176.094 -0.020 0.000 1.296 342 V CA -0.084 62.168 62.300 -0.080 0.000 1.351 342 V CB -0.592 31.192 31.823 -0.066 0.000 1.311 342 V HN 0.705 nan 8.190 nan 0.000 0.508 343 G N -0.302 108.505 108.800 0.011 0.000 3.714 343 G HA2 0.263 4.223 3.960 0.000 0.000 0.259 343 G HA3 0.263 4.223 3.960 0.000 0.000 0.259 343 G C -1.312 173.571 174.900 -0.028 0.000 3.894 343 G CA -0.416 44.685 45.100 0.001 0.000 0.498 343 G HN 0.137 nan 8.290 nan 0.000 0.258 344 Y N 1.815 122.105 120.300 -0.017 0.000 2.587 344 Y HA 0.486 5.036 4.550 0.000 0.000 0.328 344 Y C 0.849 176.752 175.900 0.005 0.000 0.980 344 Y CA 0.383 58.482 58.100 -0.002 0.000 1.272 344 Y CB 1.382 39.841 38.460 -0.001 0.000 1.094 344 Y HN 1.229 nan 8.280 nan 0.000 0.503 345 S N 3.451 119.157 115.700 0.010 0.000 3.530 345 S HA 0.074 4.545 4.470 0.000 0.000 0.472 345 S C 1.064 175.686 174.600 0.036 0.000 0.818 345 S CA 0.705 58.923 58.200 0.031 0.000 1.367 345 S CB -1.809 61.438 63.200 0.078 0.000 0.912 345 S HN 2.161 nan 8.310 nan 0.000 0.672 346 A N -0.453 122.377 122.820 0.016 0.000 3.408 346 A HA 0.118 4.438 4.320 0.000 0.000 0.269 346 A C 1.968 179.537 177.584 -0.025 0.000 1.124 346 A CA 2.620 54.653 52.037 -0.008 0.000 0.999 346 A CB -2.484 16.504 19.000 -0.020 0.000 1.067 346 A HN 2.848 nan 8.150 nan 0.000 0.815 347 T N -1.711 112.837 114.554 -0.010 0.000 4.729 347 T HA 0.426 4.776 4.350 0.000 0.000 0.219 347 T C 0.907 175.596 174.700 -0.018 0.000 0.849 347 T CA 1.299 63.391 62.100 -0.014 0.000 0.968 347 T CB -0.272 68.602 68.868 0.011 0.000 1.436 347 T HN 0.574 nan 8.240 nan 0.000 1.056 348 E N -0.607 119.575 120.200 -0.031 0.000 3.575 348 E HA -0.007 4.343 4.350 0.000 0.000 0.263 348 E C 1.915 178.488 176.600 -0.046 0.000 1.230 348 E CA 0.697 57.077 56.400 -0.033 0.000 1.875 348 E CB -0.160 29.530 29.700 -0.016 0.000 1.961 348 E HN 0.417 nan 8.360 nan 0.000 0.904 349 T N 1.958 116.491 114.554 -0.036 0.000 2.788 349 T HA -0.068 4.282 4.350 0.000 0.000 0.268 349 T C 1.929 176.594 174.700 -0.057 0.000 1.044 349 T CA 1.349 63.428 62.100 -0.034 0.000 1.139 349 T CB 0.015 68.872 68.868 -0.018 0.000 0.867 349 T HN 0.002 nan 8.240 nan 0.000 0.454 350 R N 0.021 120.473 120.500 -0.080 0.000 2.075 350 R HA 0.130 4.471 4.340 0.000 0.000 0.226 350 R C 2.419 178.580 176.300 -0.232 0.000 1.114 350 R CA 0.661 56.689 56.100 -0.120 0.000 0.972 350 R CB -0.521 29.715 30.300 -0.106 0.000 0.869 350 R HN 0.238 nan 8.270 nan 0.000 0.437 351 L N 0.991 122.050 121.223 -0.273 0.000 2.021 351 L HA -0.248 4.093 4.340 0.000 0.000 0.215 351 L C 2.004 178.713 176.870 -0.268 0.000 1.074 351 L CA 1.721 56.318 54.840 -0.405 0.000 0.760 351 L CB -0.494 41.435 42.059 -0.217 0.000 0.889 351 L HN 0.200 nan 8.230 nan 0.000 0.433 352 L N -0.894 120.244 121.223 -0.142 0.000 1.989 352 L HA -0.220 4.121 4.340 0.000 0.000 0.211 352 L C 2.585 179.404 176.870 -0.084 0.000 1.071 352 L CA 2.137 56.927 54.840 -0.082 0.000 0.749 352 L CB -1.135 40.898 42.059 -0.044 0.000 0.890 352 L HN 0.476 nan 8.230 nan 0.000 0.431 353 L N 0.492 121.669 121.223 -0.078 0.000 2.042 353 L HA -0.214 4.126 4.340 0.000 0.000 0.210 353 L C 2.202 179.036 176.870 -0.060 0.000 1.076 353 L CA 1.718 56.531 54.840 -0.045 0.000 0.749 353 L CB -0.945 41.107 42.059 -0.012 0.000 0.893 353 L HN 0.276 nan 8.230 nan 0.000 0.432 354 N N 0.472 119.121 118.700 -0.086 0.000 2.058 354 N HA -0.191 4.549 4.740 0.000 0.000 0.191 354 N C 1.640 177.135 175.510 -0.024 0.000 1.037 354 N CA 2.015 55.073 53.050 0.014 0.000 0.848 354 N CB -0.730 37.703 38.487 -0.089 0.000 1.021 354 N HN 0.542 nan 8.380 nan 0.000 0.422 355 N N 0.424 119.095 118.700 -0.048 0.000 2.192 355 N HA -0.157 4.583 4.740 0.000 0.000 0.188 355 N C 1.610 177.041 175.510 -0.132 0.000 1.013 355 N CA 0.847 53.886 53.050 -0.019 0.000 0.863 355 N CB -0.007 38.486 38.487 0.010 0.000 0.990 355 N HN 0.301 nan 8.380 nan 0.000 0.430 356 K N 1.076 121.356 120.400 -0.199 0.000 2.057 356 K HA -0.032 4.288 4.320 0.000 0.000 0.206 356 K C 1.833 177.896 176.600 -0.896 0.000 1.050 356 K CA 0.748 56.807 56.287 -0.381 0.000 0.935 356 K CB 0.054 32.416 32.500 -0.230 0.000 0.715 356 K HN 0.128 nan 8.250 nan 0.000 0.439 357 L N 0.790 121.631 121.223 -0.637 0.000 2.093 357 L HA -0.134 4.206 4.340 0.000 0.000 0.208 357 L C 2.051 178.680 176.870 -0.403 0.000 1.085 357 L CA 0.797 55.264 54.840 -0.622 0.000 0.755 357 L CB -0.239 41.726 42.059 -0.156 0.000 0.904 357 L HN 0.198 nan 8.230 nan 0.000 0.435 358 L N -0.241 120.798 121.223 -0.306 0.000 2.633 358 L HA -0.107 4.233 4.340 0.000 0.000 0.235 358 L C 1.938 178.753 176.870 -0.091 0.000 1.163 358 L CA 1.163 55.910 54.840 -0.155 0.000 0.859 358 L CB -0.635 41.292 42.059 -0.221 0.000 0.973 358 L HN 0.443 nan 8.230 nan 0.000 0.451 359 T N -6.053 108.412 114.554 -0.149 0.000 3.084 359 T HA 0.145 4.495 4.350 0.000 0.000 0.270 359 T C 1.187 175.996 174.700 0.182 0.000 1.008 359 T CA -0.234 61.901 62.100 0.059 0.000 0.900 359 T CB -0.237 68.702 68.868 0.118 0.000 1.084 359 T HN 0.172 nan 8.240 nan 0.000 0.538 360 F N 1.696 121.628 119.950 -0.029 0.000 2.569 360 F HA 0.461 4.988 4.527 0.000 0.000 0.295 360 F C 1.717 177.412 175.800 -0.176 0.000 1.115 360 F CA -0.047 57.904 58.000 -0.082 0.000 1.450 360 F CB 0.500 39.479 39.000 -0.035 0.000 1.107 360 F HN 0.525 nan 8.300 nan 0.000 0.563 361 G N -0.771 107.951 108.800 -0.130 0.000 2.489 361 G HA2 0.217 4.178 3.960 0.000 0.000 0.305 361 G HA3 0.217 4.178 3.960 0.000 0.000 0.305 361 G C -1.947 172.620 174.900 -0.554 0.000 1.311 361 G CA -0.610 44.324 45.100 -0.275 0.000 0.813 361 G HN -0.279 nan 8.290 nan 0.000 0.480 362 Q N 0.233 119.771 119.800 -0.437 0.000 2.340 362 Q HA 0.488 4.828 4.340 0.000 0.000 0.259 362 Q C -1.144 174.535 176.000 -0.535 0.000 0.964 362 Q CA -0.297 55.209 55.803 -0.495 0.000 0.900 362 Q CB 1.113 29.620 28.738 -0.385 0.000 1.228 362 Q HN 0.354 nan 8.270 nan 0.000 0.449 363 F N 0.492 120.351 119.950 -0.151 0.000 2.394 363 F HA 0.169 4.696 4.527 0.000 0.000 0.340 363 F C 1.662 177.489 175.800 0.046 0.000 1.105 363 F CA -0.352 57.625 58.000 -0.039 0.000 1.124 363 F CB 1.290 40.263 39.000 -0.044 0.000 1.145 363 F HN 0.452 nan 8.300 nan 0.000 0.505 364 S N 0.767 116.698 115.700 0.387 0.000 2.428 364 S HA -0.064 4.406 4.470 0.000 0.000 0.230 364 S C 0.136 174.914 174.600 0.297 0.000 1.014 364 S CA 0.285 58.737 58.200 0.421 0.000 0.957 364 S CB 0.017 63.420 63.200 0.339 0.000 0.784 364 S HN 0.687 nan 8.310 nan 0.000 0.499 365 C N 1.047 120.494 119.300 0.245 0.000 2.931 365 C HA 0.601 5.061 4.460 0.000 0.000 0.370 365 C C -1.545 173.520 174.990 0.125 0.000 1.071 365 C CA -1.177 57.946 59.018 0.175 0.000 1.266 365 C CB 0.011 27.826 27.740 0.126 0.000 1.691 365 C HN 0.387 nan 8.230 nan 0.000 0.511 366 I N 5.500 126.139 120.570 0.114 0.000 2.378 366 I HA 0.466 4.636 4.170 0.000 0.000 0.291 366 I C -0.216 175.909 176.117 0.013 0.000 0.992 366 I CA -0.243 61.095 61.300 0.063 0.000 1.154 366 I CB 1.427 39.483 38.000 0.094 0.000 1.315 366 I HN 0.582 nan 8.210 nan 0.000 0.448 367 K N 5.470 125.828 120.400 -0.070 0.000 2.376 367 K HA 0.779 5.099 4.320 0.000 0.000 0.257 367 K C -0.826 175.705 176.600 -0.114 0.000 0.939 367 K CA -0.353 55.885 56.287 -0.081 0.000 0.809 367 K CB 2.160 34.590 32.500 -0.118 0.000 1.121 367 K HN 0.854 nan 8.250 nan 0.000 0.425 368 G N 1.969 110.730 108.800 -0.064 0.000 2.687 368 G HA2 0.313 4.273 3.960 0.000 0.000 0.291 368 G HA3 0.313 4.273 3.960 0.000 0.000 0.291 368 G C -1.601 173.289 174.900 -0.017 0.000 1.420 368 G CA -0.811 44.252 45.100 -0.063 0.000 0.796 368 G HN 0.720 nan 8.290 nan 0.000 0.485 369 N N -1.416 117.281 118.700 -0.005 0.000 2.402 369 N HA 0.337 5.077 4.740 0.000 0.000 0.294 369 N C 1.473 177.008 175.510 0.041 0.000 1.203 369 N CA 0.238 53.304 53.050 0.028 0.000 0.838 369 N CB 1.552 40.054 38.487 0.024 0.000 1.306 369 N HN 0.850 nan 8.380 nan 0.000 0.510 370 S N 1.375 117.116 115.700 0.068 0.000 2.507 370 S HA -0.381 4.089 4.470 0.000 0.000 0.327 370 S C 1.701 176.325 174.600 0.041 0.000 1.255 370 S CA 2.502 60.742 58.200 0.067 0.000 1.276 370 S CB -1.544 61.698 63.200 0.071 0.000 1.296 370 S HN 0.667 nan 8.310 nan 0.000 0.459 371 S N 2.416 118.139 115.700 0.038 0.000 2.351 371 S HA -0.147 4.324 4.470 0.000 0.000 0.220 371 S C 2.005 176.619 174.600 0.023 0.000 1.035 371 S CA 1.579 59.801 58.200 0.036 0.000 1.031 371 S CB -0.698 62.529 63.200 0.045 0.000 0.928 371 S HN 0.784 nan 8.310 nan 0.000 0.433 372 E N 0.563 120.773 120.200 0.017 0.000 2.160 372 E HA -0.107 4.243 4.350 0.000 0.000 0.195 372 E C 1.822 178.352 176.600 -0.116 0.000 0.991 372 E CA 0.835 57.221 56.400 -0.023 0.000 0.810 372 E CB -0.190 29.504 29.700 -0.011 0.000 0.742 372 E HN 0.368 nan 8.360 nan 0.000 0.466 373 I N 0.828 121.366 120.570 -0.053 0.000 2.480 373 I HA -0.138 4.032 4.170 0.000 0.000 0.251 373 I C 2.308 178.400 176.117 -0.041 0.000 1.124 373 I CA 0.890 62.164 61.300 -0.044 0.000 1.444 373 I CB -0.672 37.340 38.000 0.019 0.000 1.098 373 I HN 0.156 nan 8.210 nan 0.000 0.428 374 L N 0.419 121.630 121.223 -0.021 0.000 2.046 374 L HA -0.119 4.221 4.340 0.000 0.000 0.208 374 L C 2.660 179.512 176.870 -0.031 0.000 1.077 374 L CA 1.546 56.377 54.840 -0.014 0.000 0.747 374 L CB -1.148 40.914 42.059 0.005 0.000 0.896 374 L HN 0.259 nan 8.230 nan 0.000 0.432 375 G N 0.132 108.901 108.800 -0.051 0.000 2.446 375 G HA2 -0.250 3.711 3.960 0.000 0.000 0.217 375 G HA3 -0.250 3.711 3.960 0.000 0.000 0.217 375 G C 1.639 176.430 174.900 -0.182 0.000 1.168 375 G CA 0.624 45.688 45.100 -0.059 0.000 0.771 375 G HN 0.228 nan 8.290 nan 0.000 0.551 376 L N 0.535 121.538 121.223 -0.366 0.000 2.191 376 L HA 0.003 4.343 4.340 0.000 0.000 0.212 376 L C 3.193 180.062 176.870 -0.001 0.000 1.103 376 L CA 0.870 55.528 54.840 -0.303 0.000 0.769 376 L CB -0.124 41.752 42.059 -0.305 0.000 0.908 376 L HN 0.333 nan 8.230 nan 0.000 0.438 377 A N -1.050 121.764 122.820 -0.011 0.000 2.123 377 A HA -0.046 4.274 4.320 0.000 0.000 0.214 377 A C 0.672 178.262 177.584 0.010 0.000 1.152 377 A CA 0.154 52.202 52.037 0.018 0.000 0.728 377 A CB -0.073 18.930 19.000 0.006 0.000 0.814 377 A HN 0.491 nan 8.150 nan 0.000 0.464 378 E N -2.265 117.941 120.200 0.011 0.000 2.271 378 E HA -0.166 4.185 4.350 0.000 0.000 0.215 378 E C 0.344 176.952 176.600 0.013 0.000 1.256 378 E CA 0.033 56.447 56.400 0.023 0.000 0.678 378 E CB -2.722 26.995 29.700 0.029 0.000 1.187 378 E HN 1.021 nan 8.360 nan 0.000 0.392 395 N N -0.197 118.486 118.700 -0.029 0.000 2.324 395 N HA 0.315 5.055 4.740 0.000 0.000 0.235 395 N C 0.969 176.369 175.510 -0.183 0.000 1.162 395 N CA 0.639 53.656 53.050 -0.056 0.000 0.834 395 N CB 0.274 38.718 38.487 -0.071 0.000 1.354 395 N HN 0.572 nan 8.380 nan 0.000 0.471 396 E N 0.210 120.318 120.200 -0.154 0.000 2.208 396 E HA -0.082 4.268 4.350 0.000 0.000 0.193 396 E C 1.415 177.903 176.600 -0.186 0.000 0.988 396 E CA 0.501 56.789 56.400 -0.186 0.000 0.828 396 E CB 0.162 29.791 29.700 -0.118 0.000 0.763 396 E HN 0.175 nan 8.360 nan 0.000 0.478 397 L N 0.999 122.144 121.223 -0.130 0.000 2.056 397 L HA -0.131 4.209 4.340 0.000 0.000 0.207 397 L C 1.982 178.780 176.870 -0.120 0.000 1.078 397 L CA 1.484 56.264 54.840 -0.099 0.000 0.749 397 L CB -0.269 41.758 42.059 -0.054 0.000 0.901 397 L HN 0.117 nan 8.230 nan 0.000 0.433 398 L N -0.926 120.217 121.223 -0.133 0.000 2.079 398 L HA -0.262 4.078 4.340 0.000 0.000 0.210 398 L C 2.524 179.212 176.870 -0.304 0.000 1.081 398 L CA 1.343 56.108 54.840 -0.125 0.000 0.752 398 L CB -0.524 41.545 42.059 0.018 0.000 0.896 398 L HN 0.323 nan 8.230 nan 0.000 0.433 399 I N -0.701 119.531 120.570 -0.563 0.000 2.252 399 I HA -0.304 3.866 4.170 0.000 0.000 0.245 399 I C 2.664 178.631 176.117 -0.250 0.000 1.102 399 I CA 1.312 62.263 61.300 -0.582 0.000 1.385 399 I CB -0.414 37.226 38.000 -0.600 0.000 1.064 399 I HN 0.437 nan 8.210 nan 0.000 0.414 400 Q N 1.081 120.768 119.800 -0.188 0.000 2.050 400 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 400 Q C 2.355 178.311 176.000 -0.074 0.000 0.980 400 Q CA 2.136 57.871 55.803 -0.112 0.000 0.840 400 Q CB -0.043 28.638 28.738 -0.095 0.000 0.898 400 Q HN 0.531 nan 8.270 nan 0.000 0.424 401 A N -0.018 122.762 122.820 -0.067 0.000 1.902 401 A HA -0.175 4.145 4.320 0.000 0.000 0.217 401 A C 2.219 179.805 177.584 0.004 0.000 1.181 401 A CA 1.984 54.005 52.037 -0.026 0.000 0.623 401 A CB -1.004 17.985 19.000 -0.018 0.000 0.818 401 A HN 0.476 nan 8.150 nan 0.000 0.443 402 T N 0.139 114.695 114.554 0.003 0.000 2.759 402 T HA -0.141 4.209 4.350 0.000 0.000 0.269 402 T C 1.882 176.622 174.700 0.067 0.000 1.042 402 T CA 1.696 63.831 62.100 0.059 0.000 1.140 402 T CB -0.186 68.744 68.868 0.104 0.000 0.864 402 T HN 0.528 nan 8.240 nan 0.000 0.455 403 K N 0.519 120.936 120.400 0.028 0.000 2.062 403 K HA 0.086 4.406 4.320 0.000 0.000 0.205 403 K C 2.273 178.912 176.600 0.065 0.000 1.051 403 K CA 0.902 57.213 56.287 0.040 0.000 0.941 403 K CB -0.339 32.155 32.500 -0.009 0.000 0.719 403 K HN 0.339 nan 8.250 nan 0.000 0.440 404 I N 0.989 121.579 120.570 0.033 0.000 2.127 404 I HA -0.308 3.862 4.170 0.000 0.000 0.241 404 I C 2.353 178.520 176.117 0.084 0.000 1.075 404 I CA 1.207 62.533 61.300 0.043 0.000 1.334 404 I CB -0.374 37.629 38.000 0.006 0.000 1.040 404 I HN -0.095 nan 8.210 nan 0.000 0.405 405 V N 0.926 120.898 119.914 0.097 0.000 2.295 405 V HA -0.319 3.801 4.120 0.000 0.000 0.246 405 V C 2.706 178.917 176.094 0.194 0.000 1.049 405 V CA 2.051 64.453 62.300 0.171 0.000 1.024 405 V CB -1.056 30.864 31.823 0.161 0.000 0.648 405 V HN 0.519 nan 8.190 nan 0.000 0.447 406 A N -0.662 122.254 122.820 0.159 0.000 1.883 406 A HA -0.273 4.047 4.320 0.000 0.000 0.217 406 A C 2.144 179.801 177.584 0.121 0.000 1.186 406 A CA 2.271 54.399 52.037 0.152 0.000 0.624 406 A CB -0.762 18.322 19.000 0.140 0.000 0.822 406 A HN 0.530 nan 8.150 nan 0.000 0.444 407 F N 0.275 120.213 119.950 -0.020 0.000 2.084 407 F HA -0.122 4.405 4.527 0.000 0.000 0.296 407 F C 2.268 177.980 175.800 -0.147 0.000 1.111 407 F CA 2.250 60.209 58.000 -0.069 0.000 1.224 407 F CB -0.133 38.824 39.000 -0.072 0.000 0.991 407 F HN 0.172 nan 8.300 nan 0.000 0.471 408 K N -0.117 120.222 120.400 -0.100 0.000 2.034 408 K HA -0.249 4.072 4.320 0.000 0.000 0.214 408 K C 1.268 177.496 176.600 -0.620 0.000 1.051 408 K CA 2.263 58.299 56.287 -0.419 0.000 0.931 408 K CB -0.685 31.454 32.500 -0.602 0.000 0.715 408 K HN 0.452 nan 8.250 nan 0.000 0.446 409 Y N 0.972 121.185 120.300 -0.145 0.000 2.532 409 Y HA 0.226 4.776 4.550 0.000 0.000 0.283 409 Y C -0.389 175.371 175.900 -0.234 0.000 1.181 409 Y CA -0.574 57.434 58.100 -0.155 0.000 1.256 409 Y CB 0.458 38.899 38.460 -0.032 0.000 1.112 409 Y HN -0.127 nan 8.280 nan 0.000 0.521 410 K N 1.534 121.766 120.400 -0.281 0.000 4.075 410 K HA -0.224 4.096 4.320 0.000 0.000 0.278 410 K C -0.189 176.380 176.600 -0.051 0.000 0.862 410 K CA 1.061 57.147 56.287 -0.335 0.000 0.762 410 K CB -1.389 30.575 32.500 -0.893 0.000 1.660 410 K HN 0.468 nan 8.250 nan 0.000 0.437 411 T N -1.675 112.922 114.554 0.072 0.000 2.802 411 T HA 0.390 4.740 4.350 0.000 0.000 0.311 411 T C -0.991 173.823 174.700 0.190 0.000 1.405 411 T CA -0.575 61.629 62.100 0.174 0.000 1.016 411 T CB 1.478 70.454 68.868 0.181 0.000 1.352 411 T HN -0.022 nan 8.240 nan 0.000 0.498 412 V N 2.932 122.983 119.914 0.228 0.000 2.446 412 V HA 0.586 4.706 4.120 0.000 0.000 0.276 412 V C 0.761 176.974 176.094 0.197 0.000 1.030 412 V CA -0.188 62.250 62.300 0.231 0.000 1.033 412 V CB 0.181 32.176 31.823 0.288 0.000 0.993 412 V HN 0.980 nan 8.190 nan 0.000 0.477 413 A N 5.518 128.449 122.820 0.185 0.000 2.304 413 A HA 0.794 5.114 4.320 0.000 0.000 0.323 413 A C -0.639 177.038 177.584 0.155 0.000 1.195 413 A CA -0.516 51.613 52.037 0.153 0.000 0.826 413 A CB 1.397 20.485 19.000 0.147 0.000 1.184 413 A HN 0.619 nan 8.150 nan 0.000 0.496 414 V N 1.737 121.719 119.914 0.113 0.000 2.417 414 V HA 0.404 4.524 4.120 0.000 0.000 0.291 414 V C -0.367 175.782 176.094 0.090 0.000 1.024 414 V CA -0.553 61.810 62.300 0.105 0.000 0.861 414 V CB 1.341 33.196 31.823 0.052 0.000 0.985 414 V HN 1.010 nan 8.190 nan 0.000 0.436 415 C N 5.975 125.359 119.300 0.141 0.000 2.291 415 C HA 0.678 5.138 4.460 0.000 0.000 0.322 415 C C 0.801 175.856 174.990 0.109 0.000 1.205 415 C CA -0.433 58.673 59.018 0.146 0.000 1.495 415 C CB -0.209 27.682 27.740 0.251 0.000 2.127 415 C HN 1.022 nan 8.230 nan 0.000 0.452 416 T N 3.344 117.928 114.554 0.050 0.000 2.910 416 T HA 0.787 5.137 4.350 0.000 0.000 0.293 416 T C 0.512 175.240 174.700 0.046 0.000 1.015 416 T CA 0.344 62.457 62.100 0.022 0.000 1.094 416 T CB 1.629 70.496 68.868 -0.002 0.000 0.968 416 T HN 1.425 nan 8.240 nan 0.000 0.521 417 G N 0.974 109.790 108.800 0.028 0.000 2.474 417 G HA2 0.271 4.231 3.960 0.000 0.000 0.234 417 G HA3 0.271 4.231 3.960 0.000 0.000 0.234 417 G C 0.180 175.091 174.900 0.018 0.000 1.204 417 G CA -0.016 45.117 45.100 0.055 0.000 0.939 417 G HN 0.671 nan 8.290 nan 0.000 0.491 418 E N -0.920 119.309 120.200 0.047 0.000 2.051 418 E HA 0.056 4.406 4.350 0.000 0.000 0.192 418 E C 0.040 176.493 176.600 -0.245 0.000 0.991 418 E CA 0.804 57.163 56.400 -0.068 0.000 0.799 418 E CB -0.103 29.595 29.700 -0.004 0.000 0.748 418 E HN 0.281 nan 8.360 nan 0.000 0.449 419 F N 1.392 121.240 119.950 -0.170 0.000 2.404 419 F HA 0.272 4.799 4.527 0.000 0.000 0.339 419 F C 0.015 175.453 175.800 -0.604 0.000 1.105 419 F CA -1.153 56.607 58.000 -0.399 0.000 1.087 419 F CB 1.093 39.761 39.000 -0.553 0.000 1.143 419 F HN -0.162 nan 8.300 nan 0.000 0.491 420 D N 3.176 123.362 120.400 -0.356 0.000 2.193 420 D HA 0.287 4.927 4.640 0.000 0.000 0.244 420 D C -0.819 175.225 176.300 -0.427 0.000 1.064 420 D CA -0.051 53.767 54.000 -0.303 0.000 0.845 420 D CB 1.467 42.211 40.800 -0.093 0.000 1.148 420 D HN 0.202 nan 8.370 nan 0.000 0.464 421 F N 1.527 121.555 119.950 0.130 0.000 2.436 421 F HA 0.465 4.992 4.527 0.000 0.000 0.340 421 F C 0.323 176.200 175.800 0.127 0.000 1.113 421 F CA -1.030 57.044 58.000 0.125 0.000 1.022 421 F CB 1.246 40.306 39.000 0.100 0.000 1.128 421 F HN 0.040 nan 8.300 nan 0.000 0.466 422 I N 2.989 123.760 120.570 0.335 0.000 2.418 422 I HA 0.625 4.795 4.170 0.000 0.000 0.287 422 I C -0.423 175.922 176.117 0.380 0.000 1.008 422 I CA -0.418 61.075 61.300 0.323 0.000 1.104 422 I CB 1.777 39.951 38.000 0.290 0.000 1.264 422 I HN 0.675 nan 8.210 nan 0.000 0.438 423 A N 3.973 126.968 122.820 0.292 0.000 2.355 423 A HA 0.634 4.954 4.320 0.000 0.000 0.317 423 A C -1.089 176.548 177.584 0.087 0.000 1.094 423 A CA -0.546 51.592 52.037 0.168 0.000 0.764 423 A CB 1.025 20.100 19.000 0.124 0.000 1.230 423 A HN 0.605 nan 8.150 nan 0.000 0.448 424 D N 2.332 122.620 120.400 -0.186 0.000 2.359 424 D HA 0.441 5.081 4.640 0.000 0.000 0.230 424 D C 0.848 177.119 176.300 -0.049 0.000 1.118 424 D CA 0.325 54.189 54.000 -0.227 0.000 0.844 424 D CB 1.181 41.537 40.800 -0.739 0.000 1.059 424 D HN 0.521 nan 8.370 nan 0.000 0.493 425 G N 2.032 110.871 108.800 0.064 0.000 3.502 425 G HA2 -0.051 3.909 3.960 0.000 0.000 0.267 425 G HA3 -0.051 3.909 3.960 0.000 0.000 0.267 425 G C 1.263 176.216 174.900 0.089 0.000 1.090 425 G CA 0.291 45.460 45.100 0.114 0.000 0.795 425 G HN 0.534 nan 8.290 nan 0.000 0.535 426 T N -0.890 113.750 114.554 0.143 0.000 3.023 426 T HA 0.023 4.373 4.350 0.000 0.000 0.266 426 T C 1.604 176.471 174.700 0.278 0.000 1.093 426 T CA 0.447 62.714 62.100 0.279 0.000 1.129 426 T CB -0.323 68.745 68.868 0.333 0.000 0.899 426 T HN 0.571 nan 8.240 nan 0.000 0.491 427 I N 1.972 122.644 120.570 0.170 0.000 6.572 427 I HA -0.294 3.876 4.170 0.000 0.000 0.126 427 I C 0.391 176.597 176.117 0.149 0.000 1.771 427 I CA 0.913 62.309 61.300 0.161 0.000 2.241 427 I CB -2.258 35.864 38.000 0.204 0.000 3.401 427 I HN 0.515 nan 8.210 nan 0.000 0.227 428 E N -1.056 119.209 120.200 0.108 0.000 3.170 428 E HA -0.299 4.051 4.350 0.000 0.000 0.284 428 E C 1.194 177.818 176.600 0.038 0.000 0.967 428 E CA 0.756 57.188 56.400 0.053 0.000 0.919 428 E CB -1.653 28.065 29.700 0.030 0.000 1.469 428 E HN 1.274 nan 8.360 nan 0.000 0.444 429 G N 0.453 109.319 108.800 0.111 0.000 2.160 429 G HA2 -0.342 3.618 3.960 0.000 0.000 0.251 429 G HA3 -0.342 3.618 3.960 0.000 0.000 0.251 429 G C 0.064 174.944 174.900 -0.034 0.000 1.008 429 G CA 0.631 45.708 45.100 -0.038 0.000 0.724 429 G HN 0.076 nan 8.290 nan 0.000 0.514 430 K N 0.059 120.531 120.400 0.120 0.000 2.276 430 K HA 0.505 4.825 4.320 0.000 0.000 0.283 430 K C 0.107 176.865 176.600 0.263 0.000 1.044 430 K CA -0.235 56.105 56.287 0.087 0.000 0.944 430 K CB 0.843 33.392 32.500 0.081 0.000 1.012 430 K HN 0.672 nan 8.250 nan 0.000 0.472 431 Y N -1.678 118.706 120.300 0.139 0.000 2.581 431 Y HA 0.642 5.193 4.550 0.000 0.000 0.345 431 Y C -0.466 175.488 175.900 0.091 0.000 1.036 431 Y CA -1.122 57.075 58.100 0.161 0.000 1.042 431 Y CB 1.722 40.303 38.460 0.202 0.000 1.289 431 Y HN 0.547 nan 8.280 nan 0.000 0.471 432 S N 1.801 117.666 115.700 0.275 0.000 2.565 432 S HA 0.650 5.120 4.470 0.000 0.000 0.269 432 S C -1.673 173.035 174.600 0.180 0.000 1.153 432 S CA -1.157 57.145 58.200 0.171 0.000 0.835 432 S CB 1.101 64.346 63.200 0.075 0.000 1.122 432 S HN 0.893 nan 8.310 nan 0.000 0.462 433 L N 3.180 124.487 121.223 0.140 0.000 2.380 433 L HA 0.623 4.963 4.340 0.000 0.000 0.273 433 L C 0.715 177.637 176.870 0.086 0.000 1.138 433 L CA 0.700 55.605 54.840 0.110 0.000 0.832 433 L CB 0.614 42.734 42.059 0.101 0.000 1.124 433 L HN 1.356 nan 8.230 nan 0.000 0.454 437 T N 2.774 117.406 114.554 0.131 0.000 2.806 437 T HA 0.392 4.742 4.350 0.000 0.000 0.290 437 T C -0.093 174.668 174.700 0.102 0.000 0.966 437 T CA -0.513 61.676 62.100 0.149 0.000 1.060 437 T CB 0.479 69.492 68.868 0.243 0.000 0.927 437 T HN 0.175 nan 8.240 nan 0.000 0.485 438 N N 3.630 122.381 118.700 0.086 0.000 2.657 438 N HA 0.045 4.785 4.740 0.000 0.000 0.308 438 N C 1.424 176.961 175.510 0.046 0.000 1.212 438 N CA 0.545 53.629 53.050 0.057 0.000 1.157 438 N CB -0.479 38.036 38.487 0.048 0.000 1.462 438 N HN 1.000 nan 8.380 nan 0.000 0.509 439 G N 0.902 109.725 108.800 0.038 0.000 2.280 439 G HA2 -0.328 3.632 3.960 0.000 0.000 0.282 439 G HA3 -0.328 3.632 3.960 0.000 0.000 0.282 439 G C 0.118 175.018 174.900 0.000 0.000 1.000 439 G CA 0.773 45.882 45.100 0.015 0.000 0.751 439 G HN 0.454 nan 8.290 nan 0.000 0.515 440 T N 1.399 115.971 114.554 0.029 0.000 2.997 440 T HA 0.536 4.886 4.350 0.000 0.000 0.311 440 T C 0.803 175.444 174.700 -0.097 0.000 1.079 440 T CA 0.290 62.398 62.100 0.014 0.000 0.982 440 T CB 0.981 69.911 68.868 0.103 0.000 1.032 440 T HN 0.843 nan 8.240 nan 0.000 0.581 441 S N 2.149 117.705 115.700 -0.240 0.000 2.713 441 S HA 0.362 4.832 4.470 0.000 0.000 0.277 441 S C 1.660 175.803 174.600 -0.761 0.000 1.168 441 S CA -0.854 57.031 58.200 -0.526 0.000 0.994 441 S CB 0.771 63.782 63.200 -0.314 0.000 1.054 441 S HN 0.203 nan 8.310 nan 0.000 0.555 442 V N 1.723 121.066 119.914 -0.952 0.000 2.370 442 V HA -0.182 3.938 4.120 0.000 0.000 0.252 442 V C 2.680 178.602 176.094 -0.285 0.000 1.068 442 V CA 2.393 64.338 62.300 -0.592 0.000 1.061 442 V CB -1.036 30.576 31.823 -0.351 0.000 0.656 442 V HN 0.827 nan 8.190 nan 0.000 0.455 443 E N 0.772 120.829 120.200 -0.240 0.000 2.106 443 E HA -0.165 4.186 4.350 0.000 0.000 0.192 443 E C 1.232 177.767 176.600 -0.108 0.000 0.984 443 E CA 1.546 57.860 56.400 -0.143 0.000 0.806 443 E CB -0.354 29.273 29.700 -0.121 0.000 0.750 443 E HN 0.943 nan 8.360 nan 0.000 0.458 444 D N 0.044 120.374 120.400 -0.117 0.000 2.670 444 D HA 0.137 4.777 4.640 0.000 0.000 0.255 444 D C 0.695 176.967 176.300 -0.046 0.000 1.286 444 D CA -0.349 53.610 54.000 -0.069 0.000 0.830 444 D CB -0.823 39.940 40.800 -0.062 0.000 1.065 444 D HN 0.165 nan 8.370 nan 0.000 0.486 445 I N -2.803 117.742 120.570 -0.043 0.000 2.612 445 I HA 0.472 4.642 4.170 0.000 0.000 0.295 445 I C -2.122 173.979 176.117 -0.027 0.000 1.011 445 I CA -2.501 58.789 61.300 -0.017 0.000 1.326 445 I CB 0.350 38.366 38.000 0.027 0.000 1.427 445 I HN -0.295 nan 8.210 nan 0.000 0.537 446 P HA -0.043 nan 4.420 nan 0.000 0.260 446 P C -0.809 176.474 177.300 -0.028 0.000 1.185 446 P CA -0.019 63.042 63.100 -0.066 0.000 0.763 446 P CB 0.359 31.906 31.700 -0.256 0.000 0.776 447 C N 5.494 124.861 119.300 0.111 0.000 2.446 447 C HA 0.562 5.022 4.460 0.000 0.000 0.329 447 C C -0.096 175.050 174.990 0.260 0.000 1.166 447 C CA -0.379 58.747 59.018 0.181 0.000 1.341 447 C CB 0.435 28.245 27.740 0.117 0.000 1.970 447 C HN 0.555 nan 8.230 nan 0.000 0.452 448 V N 3.787 123.893 119.914 0.321 0.000 2.994 448 V HA 1.036 5.157 4.120 0.000 0.000 0.318 448 V C 0.072 176.340 176.094 0.291 0.000 1.085 448 V CA -0.208 62.241 62.300 0.248 0.000 0.998 448 V CB 1.532 33.460 31.823 0.176 0.000 1.063 448 V HN 1.360 nan 8.190 nan 0.000 0.447 449 A N 1.669 124.632 122.820 0.237 0.000 2.380 449 A HA 0.913 5.234 4.320 0.000 0.000 0.315 449 A C -0.917 176.730 177.584 0.104 0.000 1.101 449 A CA -0.741 51.428 52.037 0.221 0.000 0.771 449 A CB 2.035 21.240 19.000 0.342 0.000 1.287 449 A HN 1.464 nan 8.150 nan 0.000 0.436 450 V N 2.275 122.204 119.914 0.024 0.000 2.488 450 V HA 0.438 4.558 4.120 0.000 0.000 0.293 450 V C -0.932 175.129 176.094 -0.054 0.000 1.027 450 V CA -0.411 61.893 62.300 0.007 0.000 0.862 450 V CB 1.289 33.114 31.823 0.003 0.000 1.008 450 V HN 1.076 nan 8.190 nan 0.000 0.428 451 E N 3.800 123.962 120.200 -0.062 0.000 2.299 451 E HA 0.921 5.271 4.350 0.000 0.000 0.265 451 E C -0.194 176.306 176.600 -0.167 0.000 0.911 451 E CA -0.881 55.373 56.400 -0.243 0.000 0.789 451 E CB 2.460 31.885 29.700 -0.459 0.000 1.246 451 E HN 0.602 nan 8.360 nan 0.000 0.427 452 A N 1.519 124.212 122.820 -0.211 0.000 2.758 452 A HA 0.657 4.977 4.320 0.000 0.000 0.223 452 A C 0.651 178.154 177.584 -0.135 0.000 0.877 452 A CA -0.040 51.923 52.037 -0.124 0.000 1.152 452 A CB -0.581 18.374 19.000 -0.075 0.000 1.239 452 A HN 1.321 nan 8.150 nan 0.000 0.470 453 G N 0.974 109.654 108.800 -0.199 0.000 2.806 453 G HA2 -0.104 3.856 3.960 0.000 0.000 0.236 453 G HA3 -0.104 3.856 3.960 0.000 0.000 0.236 453 G C -2.275 172.537 174.900 -0.147 0.000 1.387 453 G CA -0.299 44.706 45.100 -0.160 0.000 0.884 453 G HN 0.608 nan 8.290 nan 0.000 0.560 454 P HA 0.545 nan 4.420 nan 0.000 0.269 454 P C 0.152 177.419 177.300 -0.056 0.000 1.215 454 P CA 0.098 63.156 63.100 -0.069 0.000 0.780 454 P CB 0.846 32.522 31.700 -0.041 0.000 0.898 466 C N 2.283 121.507 119.300 -0.128 0.000 2.576 466 C HA 0.376 4.836 4.460 0.000 0.000 0.267 466 C C 2.738 177.581 174.990 -0.245 0.000 1.364 466 C CA 0.981 59.816 59.018 -0.305 0.000 1.723 466 C CB -0.841 26.449 27.740 -0.749 0.000 1.778 466 C HN 0.422 nan 8.230 nan 0.000 0.572 467 S N 1.083 116.662 115.700 -0.201 0.000 2.425 467 S HA -0.062 4.409 4.470 0.000 0.000 0.225 467 S C 1.727 176.080 174.600 -0.412 0.000 1.024 467 S CA 0.521 58.561 58.200 -0.267 0.000 0.951 467 S CB -0.206 62.969 63.200 -0.042 0.000 0.796 467 S HN 0.584 nan 8.310 nan 0.000 0.498 468 L N 2.509 123.242 121.223 -0.818 0.000 2.083 468 L HA 0.023 4.363 4.340 0.000 0.000 0.209 468 L C 2.166 178.803 176.870 -0.389 0.000 1.083 468 L CA 1.907 56.225 54.840 -0.870 0.000 0.752 468 L CB -1.331 40.224 42.059 -0.840 0.000 0.899 468 L HN 0.290 nan 8.230 nan 0.000 0.433 469 G N -1.333 107.279 108.800 -0.313 0.000 2.459 469 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 469 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 469 G C 1.539 176.335 174.900 -0.174 0.000 1.183 469 G CA 0.999 45.964 45.100 -0.225 0.000 0.776 469 G HN 0.503 nan 8.290 nan 0.000 0.552 470 S N 0.259 115.874 115.700 -0.141 0.000 2.399 470 S HA -0.111 4.359 4.470 0.000 0.000 0.231 470 S C 2.462 177.039 174.600 -0.040 0.000 1.022 470 S CA 1.684 59.860 58.200 -0.040 0.000 0.983 470 S CB -0.437 62.818 63.200 0.093 0.000 0.803 470 S HN 0.468 nan 8.310 nan 0.000 0.480 471 T N 2.931 117.444 114.554 -0.069 0.000 2.668 471 T HA 0.062 4.412 4.350 0.000 0.000 0.262 471 T C 1.789 176.475 174.700 -0.023 0.000 1.045 471 T CA 1.113 63.200 62.100 -0.023 0.000 1.152 471 T CB -0.487 68.386 68.868 0.009 0.000 0.864 471 T HN 0.301 nan 8.240 nan 0.000 0.419 472 I N 1.623 122.161 120.570 -0.054 0.000 2.248 472 I HA -0.264 3.906 4.170 0.000 0.000 0.248 472 I C 2.916 179.023 176.117 -0.017 0.000 1.107 472 I CA 1.227 62.509 61.300 -0.030 0.000 1.373 472 I CB -0.559 37.413 38.000 -0.047 0.000 1.055 472 I HN 0.216 nan 8.210 nan 0.000 0.418 473 A N -0.103 122.691 122.820 -0.044 0.000 1.908 473 A HA -0.242 4.078 4.320 0.000 0.000 0.218 473 A C 2.421 180.005 177.584 -0.000 0.000 1.181 473 A CA 1.988 54.001 52.037 -0.041 0.000 0.627 473 A CB -1.164 17.770 19.000 -0.110 0.000 0.818 473 A HN 0.560 nan 8.150 nan 0.000 0.445 474 C N -0.864 118.442 119.300 0.009 0.000 2.450 474 C HA -0.029 4.431 4.460 0.000 0.000 0.279 474 C C 2.873 177.882 174.990 0.031 0.000 1.335 474 C CA 1.051 60.086 59.018 0.029 0.000 1.749 474 C CB -0.953 26.806 27.740 0.033 0.000 1.963 474 C HN 0.567 nan 8.230 nan 0.000 0.501 475 M N 0.707 120.325 119.600 0.030 0.000 2.099 475 M HA -0.017 4.464 4.480 0.000 0.000 0.262 475 M C 2.008 178.334 176.300 0.043 0.000 1.067 475 M CA 1.718 57.040 55.300 0.036 0.000 1.124 475 M CB -1.273 31.351 32.600 0.040 0.000 1.353 475 M HN 0.330 nan 8.290 nan 0.000 0.410 476 I N -0.083 120.516 120.570 0.048 0.000 2.361 476 I HA -0.169 4.001 4.170 0.000 0.000 0.251 476 I C 2.548 178.712 176.117 0.077 0.000 1.133 476 I CA 1.203 62.541 61.300 0.063 0.000 1.413 476 I CB -1.043 36.998 38.000 0.067 0.000 1.073 476 I HN 0.332 nan 8.210 nan 0.000 0.424 477 G N 0.720 109.564 108.800 0.073 0.000 2.422 477 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 477 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 477 G C 1.694 176.670 174.900 0.128 0.000 1.146 477 G CA 0.835 45.998 45.100 0.105 0.000 0.769 477 G HN 0.501 nan 8.290 nan 0.000 0.547 478 G N -0.485 108.347 108.800 0.053 0.000 2.464 478 G HA2 0.036 3.996 3.960 0.000 0.000 0.217 478 G HA3 0.036 3.996 3.960 0.000 0.000 0.217 478 G C 0.876 175.780 174.900 0.008 0.000 1.138 478 G CA -0.102 44.977 45.100 -0.035 0.000 0.793 478 G HN 0.302 nan 8.290 nan 0.000 0.539 479 Q N 1.262 121.105 119.800 0.072 0.000 2.283 479 Q HA 0.134 4.474 4.340 0.000 0.000 0.301 479 Q C -2.136 173.955 176.000 0.153 0.000 1.063 479 Q CA -0.602 55.252 55.803 0.086 0.000 0.952 479 Q CB 0.957 29.740 28.738 0.074 0.000 1.166 479 Q HN 0.255 nan 8.270 nan 0.000 0.381 480 P HA 0.241 nan 4.420 nan 0.000 0.286 480 P C 0.516 177.857 177.300 0.069 0.000 1.292 480 P CA -0.580 62.611 63.100 0.151 0.000 0.842 480 P CB 0.780 32.552 31.700 0.120 0.000 1.207 481 S N -0.072 115.652 115.700 0.040 0.000 2.408 481 S HA -0.260 4.211 4.470 0.000 0.000 0.241 481 S C 1.167 175.770 174.600 0.005 0.000 1.080 481 S CA 2.202 60.405 58.200 0.005 0.000 1.109 481 S CB -0.905 62.294 63.200 -0.002 0.000 0.966 481 S HN 0.574 nan 8.310 nan 0.000 0.449 482 E N 0.702 120.913 120.200 0.019 0.000 2.502 482 E HA 0.268 4.618 4.350 0.000 0.000 0.194 482 E C 1.112 177.729 176.600 0.028 0.000 1.062 482 E CA 0.327 56.738 56.400 0.018 0.000 0.867 482 E CB -0.387 29.326 29.700 0.021 0.000 0.888 482 E HN 0.482 nan 8.360 nan 0.000 0.510 483 G N 0.996 109.816 108.800 0.034 0.000 2.479 483 G HA2 0.079 4.039 3.960 0.000 0.000 0.275 483 G HA3 0.079 4.039 3.960 0.000 0.000 0.275 483 G C -0.360 174.570 174.900 0.050 0.000 1.421 483 G CA -0.408 44.721 45.100 0.048 0.000 1.059 483 G HN 0.257 nan 8.290 nan 0.000 0.535 484 N N -1.900 116.842 118.700 0.070 0.000 2.478 484 N HA 0.234 4.974 4.740 0.000 0.000 0.291 484 N C 0.574 176.125 175.510 0.068 0.000 1.090 484 N CA -0.667 52.418 53.050 0.059 0.000 0.911 484 N CB 1.721 40.250 38.487 0.071 0.000 1.546 484 N HN 0.287 nan 8.380 nan 0.000 0.500 485 L N 4.203 125.462 121.223 0.059 0.000 2.046 485 L HA 0.141 4.481 4.340 0.000 0.000 0.208 485 L C 1.521 178.480 176.870 0.148 0.000 1.077 485 L CA 1.801 56.696 54.840 0.091 0.000 0.747 485 L CB -0.824 41.284 42.059 0.082 0.000 0.896 485 L HN 0.745 nan 8.230 nan 0.000 0.432 486 F N -0.078 119.857 119.950 -0.024 0.000 2.102 486 F HA -0.232 4.295 4.527 0.000 0.000 0.298 486 F C 2.600 178.416 175.800 0.026 0.000 1.105 486 F CA 1.993 59.979 58.000 -0.024 0.000 1.239 486 F CB -0.711 38.231 39.000 -0.096 0.000 0.991 486 F HN 0.271 nan 8.300 nan 0.000 0.474 487 H N 0.111 119.108 119.070 -0.121 0.000 2.352 487 H HA -0.057 4.499 4.556 0.000 0.000 0.299 487 H C 2.412 177.649 175.328 -0.152 0.000 1.097 487 H CA 1.302 57.218 56.048 -0.221 0.000 1.311 487 H CB -1.147 28.570 29.762 -0.075 0.000 1.377 487 H HN 0.363 nan 8.280 nan 0.000 0.504 488 A N 0.653 123.515 122.820 0.070 0.000 1.883 488 A HA -0.161 4.159 4.320 0.000 0.000 0.217 488 A C 2.873 180.468 177.584 0.019 0.000 1.186 488 A CA 2.105 54.171 52.037 0.048 0.000 0.624 488 A CB -0.967 18.070 19.000 0.062 0.000 0.822 488 A HN 0.234 nan 8.150 nan 0.000 0.444 489 V N -0.449 119.469 119.914 0.007 0.000 2.295 489 V HA -0.244 3.876 4.120 0.000 0.000 0.246 489 V C 2.555 178.627 176.094 -0.036 0.000 1.049 489 V CA 1.991 64.296 62.300 0.008 0.000 1.024 489 V CB -0.980 30.883 31.823 0.066 0.000 0.648 489 V HN 0.368 nan 8.190 nan 0.000 0.447 490 V N 0.374 120.201 119.914 -0.144 0.000 2.287 490 V HA -0.292 3.828 4.120 0.000 0.000 0.248 490 V C 2.771 178.849 176.094 -0.027 0.000 1.053 490 V CA 2.078 64.296 62.300 -0.135 0.000 1.027 490 V CB -1.247 30.406 31.823 -0.284 0.000 0.646 490 V HN 0.565 nan 8.190 nan 0.000 0.447 491 A N 0.580 123.394 122.820 -0.009 0.000 1.892 491 A HA -0.211 4.109 4.320 0.000 0.000 0.218 491 A C 2.453 180.103 177.584 0.111 0.000 1.188 491 A CA 2.345 54.422 52.037 0.067 0.000 0.631 491 A CB -1.431 17.601 19.000 0.054 0.000 0.822 491 A HN 0.555 nan 8.150 nan 0.000 0.447 492 G N -0.819 108.020 108.800 0.065 0.000 2.440 492 G HA2 -0.137 3.824 3.960 0.000 0.000 0.218 492 G HA3 -0.137 3.824 3.960 0.000 0.000 0.218 492 G C 1.487 176.431 174.900 0.072 0.000 1.154 492 G CA 1.346 46.481 45.100 0.060 0.000 0.767 492 G HN 0.389 nan 8.290 nan 0.000 0.552 493 V N 1.217 121.163 119.914 0.053 0.000 2.515 493 V HA -0.143 3.977 4.120 0.000 0.000 0.250 493 V C 2.921 179.074 176.094 0.099 0.000 1.058 493 V CA 1.560 63.899 62.300 0.064 0.000 1.064 493 V CB -0.318 31.524 31.823 0.033 0.000 0.675 493 V HN 0.302 nan 8.190 nan 0.000 0.461 494 M N -0.760 118.906 119.600 0.111 0.000 2.064 494 M HA -0.134 4.346 4.480 0.000 0.000 0.260 494 M C 2.326 178.682 176.300 0.093 0.000 1.073 494 M CA 1.815 57.211 55.300 0.160 0.000 1.124 494 M CB -1.021 31.743 32.600 0.274 0.000 1.326 494 M HN 0.280 nan 8.290 nan 0.000 0.410 495 L N -0.735 120.535 121.223 0.079 0.000 2.043 495 L HA -0.299 4.041 4.340 0.000 0.000 0.212 495 L C 2.620 179.364 176.870 -0.211 0.000 1.075 495 L CA 1.967 56.655 54.840 -0.254 0.000 0.752 495 L CB -0.555 41.463 42.059 -0.070 0.000 0.891 495 L HN 0.226 nan 8.230 nan 0.000 0.432 496 Y N 0.631 120.846 120.300 -0.141 0.000 2.153 496 Y HA -0.301 4.249 4.550 0.000 0.000 0.289 496 Y C 2.652 178.490 175.900 -0.103 0.000 1.127 496 Y CA 1.999 60.031 58.100 -0.114 0.000 1.131 496 Y CB -0.115 38.307 38.460 -0.064 0.000 0.995 496 Y HN -0.003 nan 8.280 nan 0.000 0.505 497 K N 0.553 120.982 120.400 0.048 0.000 2.103 497 K HA -0.162 4.159 4.320 0.000 0.000 0.207 497 K C 2.128 178.649 176.600 -0.132 0.000 1.048 497 K CA 1.398 57.671 56.287 -0.023 0.000 0.930 497 K CB -0.754 31.761 32.500 0.026 0.000 0.716 497 K HN 0.437 nan 8.250 nan 0.000 0.444 498 A N 0.211 122.916 122.820 -0.190 0.000 1.855 498 A HA -0.026 4.295 4.320 0.000 0.000 0.215 498 A C 2.277 179.659 177.584 -0.335 0.000 1.191 498 A CA 1.874 53.745 52.037 -0.276 0.000 0.613 498 A CB -0.995 17.694 19.000 -0.517 0.000 0.829 498 A HN 0.332 nan 8.150 nan 0.000 0.442 499 A N -0.661 121.910 122.820 -0.414 0.000 2.178 499 A HA 0.205 4.525 4.320 0.000 0.000 0.218 499 A C 2.128 179.488 177.584 -0.374 0.000 1.157 499 A CA 1.642 53.444 52.037 -0.391 0.000 0.689 499 A CB -0.970 17.792 19.000 -0.398 0.000 0.787 499 A HN 0.654 nan 8.150 nan 0.000 0.465 500 G N -0.558 108.043 108.800 -0.333 0.000 2.408 500 G HA2 0.075 4.035 3.960 0.000 0.000 0.213 500 G HA3 0.075 4.035 3.960 0.000 0.000 0.213 500 G C 1.768 176.635 174.900 -0.054 0.000 1.177 500 G CA 1.456 46.446 45.100 -0.184 0.000 0.802 500 G HN 0.714 nan 8.290 nan 0.000 0.533 501 K N 1.104 121.456 120.400 -0.079 0.000 2.009 501 K HA 0.037 4.357 4.320 0.000 0.000 0.210 501 K C 2.358 178.927 176.600 -0.053 0.000 1.049 501 K CA 1.520 57.782 56.287 -0.042 0.000 0.929 501 K CB -0.933 31.537 32.500 -0.051 0.000 0.714 501 K HN 0.386 nan 8.250 nan 0.000 0.440 502 I N 0.603 121.107 120.570 -0.110 0.000 2.163 502 I HA -0.281 3.889 4.170 0.000 0.000 0.243 502 I C 3.033 179.076 176.117 -0.123 0.000 1.085 502 I CA 1.362 62.593 61.300 -0.113 0.000 1.347 502 I CB -0.390 37.519 38.000 -0.152 0.000 1.044 502 I HN 0.461 nan 8.210 nan 0.000 0.408 503 A N 0.720 123.414 122.820 -0.210 0.000 1.877 503 A HA -0.242 4.079 4.320 0.000 0.000 0.216 503 A C 2.506 180.033 177.584 -0.094 0.000 1.186 503 A CA 2.206 54.052 52.037 -0.318 0.000 0.620 503 A CB -0.988 17.540 19.000 -0.787 0.000 0.822 503 A HN 0.526 nan 8.150 nan 0.000 0.443 504 S N 0.036 115.821 115.700 0.141 0.000 2.402 504 S HA -0.251 4.219 4.470 0.000 0.000 0.233 504 S C 1.613 176.282 174.600 0.115 0.000 1.030 504 S CA 1.786 60.166 58.200 0.301 0.000 1.003 504 S CB -0.464 62.886 63.200 0.249 0.000 0.813 504 S HN 0.676 nan 8.310 nan 0.000 0.477 505 E N 1.205 121.431 120.200 0.042 0.000 2.051 505 E HA 0.040 4.390 4.350 0.000 0.000 0.189 505 E C 1.790 178.394 176.600 0.006 0.000 0.979 505 E CA 0.919 57.328 56.400 0.015 0.000 0.803 505 E CB -0.057 29.640 29.700 -0.005 0.000 0.761 505 E HN 0.563 nan 8.360 nan 0.000 0.451 506 K N 0.522 120.913 120.400 -0.015 0.000 2.522 506 K HA 0.060 4.380 4.320 0.000 0.000 0.194 506 K C 0.144 176.735 176.600 -0.015 0.000 1.026 506 K CA -0.082 56.190 56.287 -0.025 0.000 1.119 506 K CB -0.218 32.253 32.500 -0.050 0.000 0.856 506 K HN 0.214 nan 8.250 nan 0.000 0.513 507 C N -1.536 117.773 119.300 0.015 0.000 2.667 507 C HA 0.461 4.922 4.460 0.000 0.000 0.323 507 C C 0.590 175.602 174.990 0.038 0.000 1.214 507 C CA -1.037 58.000 59.018 0.032 0.000 1.721 507 C CB 1.289 29.082 27.740 0.089 0.000 2.275 507 C HN 0.242 nan 8.230 nan 0.000 0.491 508 N N 0.524 119.242 118.700 0.030 0.000 2.187 508 N HA 0.415 5.156 4.740 0.000 0.000 0.212 508 N C 0.457 175.978 175.510 0.019 0.000 1.152 508 N CA 0.899 53.959 53.050 0.018 0.000 0.872 508 N CB 1.320 39.810 38.487 0.005 0.000 1.025 508 N HN 1.163 nan 8.380 nan 0.000 0.514 509 G N -0.570 108.252 108.800 0.037 0.000 2.327 509 G HA2 0.020 3.981 3.960 0.000 0.000 0.291 509 G HA3 0.020 3.981 3.960 0.000 0.000 0.291 509 G C 0.125 175.053 174.900 0.047 0.000 1.290 509 G CA -0.356 44.758 45.100 0.023 0.000 0.857 509 G HN -0.083 nan 8.290 nan 0.000 0.520 510 S N -0.332 115.371 115.700 0.005 0.000 2.353 510 S HA -0.094 4.377 4.470 0.000 0.000 0.222 510 S C 2.566 177.192 174.600 0.043 0.000 1.035 510 S CA 2.627 60.829 58.200 0.003 0.000 1.025 510 S CB -0.852 62.325 63.200 -0.039 0.000 0.902 510 S HN 1.370 nan 8.310 nan 0.000 0.440 511 G N 1.799 110.602 108.800 0.005 0.000 2.545 511 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 511 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 511 G C 1.713 176.612 174.900 -0.002 0.000 1.218 511 G CA 1.661 46.752 45.100 -0.016 0.000 0.787 511 G HN 0.671 nan 8.290 nan 0.000 0.571 512 S N 0.266 115.975 115.700 0.015 0.000 2.402 512 S HA -0.072 4.398 4.470 0.000 0.000 0.229 512 S C 2.105 176.712 174.600 0.011 0.000 1.021 512 S CA 1.281 59.482 58.200 0.001 0.000 0.974 512 S CB -0.538 62.661 63.200 -0.001 0.000 0.800 512 S HN 0.379 nan 8.310 nan 0.000 0.484 513 F N 2.248 122.163 119.950 -0.058 0.000 2.161 513 F HA -0.139 4.388 4.527 0.000 0.000 0.300 513 F C 2.631 178.401 175.800 -0.051 0.000 1.089 513 F CA 1.920 59.889 58.000 -0.053 0.000 1.282 513 F CB -0.367 38.603 39.000 -0.050 0.000 1.010 513 F HN 0.263 nan 8.300 nan 0.000 0.485 514 Q N -0.258 119.575 119.800 0.055 0.000 2.020 514 Q HA -0.165 4.175 4.340 0.000 0.000 0.198 514 Q C 2.435 178.380 176.000 -0.093 0.000 0.974 514 Q CA 1.815 57.580 55.803 -0.062 0.000 0.829 514 Q CB -0.397 28.203 28.738 -0.231 0.000 0.894 514 Q HN 0.421 nan 8.270 nan 0.000 0.433 515 V N 0.543 120.405 119.914 -0.087 0.000 2.594 515 V HA -0.180 3.940 4.120 0.000 0.000 0.253 515 V C 1.702 177.743 176.094 -0.089 0.000 1.069 515 V CA 1.836 64.102 62.300 -0.057 0.000 1.082 515 V CB -0.268 31.523 31.823 -0.053 0.000 0.680 515 V HN 0.348 nan 8.190 nan 0.000 0.469 516 E N 0.013 120.119 120.200 -0.157 0.000 2.152 516 E HA -0.084 4.266 4.350 0.000 0.000 0.192 516 E C 2.096 178.540 176.600 -0.261 0.000 0.983 516 E CA 1.307 57.590 56.400 -0.195 0.000 0.818 516 E CB -0.205 29.368 29.700 -0.213 0.000 0.758 516 E HN 0.668 nan 8.360 nan 0.000 0.467 517 L N 0.573 121.577 121.223 -0.366 0.000 2.027 517 L HA -0.149 4.191 4.340 0.000 0.000 0.206 517 L C 2.309 179.087 176.870 -0.153 0.000 1.074 517 L CA 0.982 55.605 54.840 -0.360 0.000 0.745 517 L CB -0.169 41.660 42.059 -0.383 0.000 0.898 517 L HN 0.086 nan 8.230 nan 0.000 0.433 518 I N -0.111 120.444 120.570 -0.026 0.000 2.208 518 I HA -0.334 3.836 4.170 0.000 0.000 0.245 518 I C 2.084 178.203 176.117 0.003 0.000 1.097 518 I CA 1.331 62.647 61.300 0.026 0.000 1.363 518 I CB -0.480 37.577 38.000 0.096 0.000 1.051 518 I HN 0.293 nan 8.210 nan 0.000 0.413 519 D N 1.113 121.494 120.400 -0.031 0.000 2.092 519 D HA -0.184 4.457 4.640 0.000 0.000 0.193 519 D C 2.277 178.582 176.300 0.008 0.000 0.994 519 D CA 1.786 55.778 54.000 -0.012 0.000 0.828 519 D CB -0.276 40.494 40.800 -0.051 0.000 0.963 519 D HN 0.345 nan 8.370 nan 0.000 0.450 520 A N 0.372 123.142 122.820 -0.083 0.000 1.940 520 A HA -0.132 4.188 4.320 0.000 0.000 0.219 520 A C 2.407 179.909 177.584 -0.138 0.000 1.176 520 A CA 0.933 52.893 52.037 -0.128 0.000 0.631 520 A CB -0.724 18.149 19.000 -0.210 0.000 0.814 520 A HN 0.236 nan 8.150 nan 0.000 0.446 521 L N -2.330 118.825 121.223 -0.114 0.000 2.056 521 L HA -0.182 4.158 4.340 0.000 0.000 0.207 521 L C 2.567 179.416 176.870 -0.035 0.000 1.078 521 L CA 1.764 56.542 54.840 -0.103 0.000 0.749 521 L CB -0.581 41.442 42.059 -0.061 0.000 0.901 521 L HN 0.604 nan 8.230 nan 0.000 0.433 522 Y N 0.888 121.143 120.300 -0.076 0.000 2.114 522 Y HA -0.264 4.286 4.550 0.000 0.000 0.284 522 Y C 2.823 178.699 175.900 -0.039 0.000 1.143 522 Y CA 1.611 59.684 58.100 -0.045 0.000 1.135 522 Y CB -0.115 38.323 38.460 -0.037 0.000 0.980 522 Y HN -0.037 nan 8.280 nan 0.000 0.499 523 R N -0.741 119.797 120.500 0.063 0.000 2.073 523 R HA -0.164 4.176 4.340 0.000 0.000 0.234 523 R C 2.070 178.328 176.300 -0.070 0.000 1.134 523 R CA 1.393 57.489 56.100 -0.006 0.000 0.952 523 R CB -0.652 29.671 30.300 0.038 0.000 0.850 523 R HN 0.291 nan 8.270 nan 0.000 0.433 524 L N 0.773 121.939 121.223 -0.096 0.000 2.079 524 L HA -0.174 4.166 4.340 0.000 0.000 0.210 524 L C 2.475 179.372 176.870 0.045 0.000 1.081 524 L CA 2.225 57.009 54.840 -0.092 0.000 0.752 524 L CB -1.123 40.708 42.059 -0.380 0.000 0.896 524 L HN 0.386 nan 8.230 nan 0.000 0.433 525 T N -5.436 109.091 114.554 -0.045 0.000 3.051 525 T HA -0.037 4.313 4.350 0.000 0.000 0.255 525 T C 1.999 176.653 174.700 -0.076 0.000 1.085 525 T CA 0.037 62.131 62.100 -0.009 0.000 1.109 525 T CB -0.017 68.823 68.868 -0.046 0.000 0.921 525 T HN -0.024 nan 8.240 nan 0.000 0.488 526 R N 2.547 122.937 120.500 -0.183 0.000 2.189 526 R HA 0.123 4.463 4.340 0.000 0.000 0.218 526 R C 0.639 176.894 176.300 -0.074 0.000 1.074 526 R CA 0.696 56.682 56.100 -0.191 0.000 0.991 526 R CB -0.301 29.805 30.300 -0.324 0.000 0.883 526 R HN 0.842 nan 8.270 nan 0.000 0.457 527 E N -0.012 120.177 120.200 -0.019 0.000 2.255 527 E HA 0.266 4.616 4.350 0.000 0.000 0.245 527 E C -1.173 175.471 176.600 0.075 0.000 0.909 527 E CA -0.680 55.733 56.400 0.022 0.000 0.747 527 E CB 0.533 30.253 29.700 0.033 0.000 1.215 527 E HN -0.151 nan 8.360 nan 0.000 0.424 528 N N 2.410 121.132 118.700 0.036 0.000 2.410 528 N HA 0.024 4.764 4.740 0.000 0.000 0.281 528 N C -0.523 174.953 175.510 -0.057 0.000 1.241 528 N CA 0.208 53.268 53.050 0.017 0.000 0.998 528 N CB 0.667 39.133 38.487 -0.036 0.000 1.376 528 N HN 0.617 nan 8.380 nan 0.000 0.490 529 T N -2.009 112.515 114.554 -0.051 0.000 3.483 529 T HA 0.299 4.649 4.350 0.000 0.000 0.258 529 T C -1.990 172.463 174.700 -0.411 0.000 1.013 529 T CA -1.566 60.451 62.100 -0.138 0.000 1.078 529 T CB 0.866 69.726 68.868 -0.014 0.000 1.111 529 T HN 0.028 nan 8.240 nan 0.000 0.538 530 P HA -0.064 nan 4.420 nan 0.000 0.218 530 P C 2.019 178.865 177.300 -0.757 0.000 1.146 530 P CA 1.159 63.343 63.100 -1.527 0.000 0.820 530 P CB -0.213 30.775 31.700 -1.187 0.000 0.778 531 V N -1.016 118.657 119.914 -0.402 0.000 2.469 531 V HA -0.306 3.814 4.120 0.000 0.000 0.251 531 V C 2.399 178.422 176.094 -0.119 0.000 1.064 531 V CA 2.909 65.084 62.300 -0.207 0.000 1.066 531 V CB -1.829 29.910 31.823 -0.140 0.000 0.667 531 V HN 0.114 nan 8.190 nan 0.000 0.461 532 T N -0.663 113.831 114.554 -0.099 0.000 2.788 532 T HA -0.079 4.271 4.350 0.000 0.000 0.268 532 T C 0.506 175.329 174.700 0.206 0.000 1.044 532 T CA 0.820 62.964 62.100 0.073 0.000 1.139 532 T CB -0.326 68.646 68.868 0.173 0.000 0.867 532 T HN 0.720 nan 8.240 nan 0.000 0.454 533 W N 1.049 122.331 121.300 -0.030 0.000 2.210 533 W HA 0.528 5.188 4.660 0.000 0.000 0.330 533 W C 1.501 178.002 176.519 -0.030 0.000 1.334 533 W CA -1.632 55.693 57.345 -0.032 0.000 1.227 533 W CB -0.548 28.890 29.460 -0.035 0.000 1.178 533 W HN 0.152 nan 8.180 nan 0.000 0.560 534 A N 5.009 127.937 122.820 0.180 0.000 1.948 534 A HA -0.116 4.205 4.320 0.000 0.000 0.220 534 A C -0.980 176.643 177.584 0.066 0.000 1.177 534 A CA 1.025 53.110 52.037 0.080 0.000 0.636 534 A CB -2.140 16.873 19.000 0.022 0.000 0.815 534 A HN 0.427 nan 8.150 nan 0.000 0.449 535 P HA 0.289 nan 4.420 nan 0.000 0.281 535 P C -1.189 176.146 177.300 0.058 0.000 1.252 535 P CA -0.097 63.034 63.100 0.053 0.000 0.778 535 P CB 0.896 32.634 31.700 0.063 0.000 0.895 536 K N 2.692 123.111 120.400 0.031 0.000 2.234 536 K HA 0.364 4.684 4.320 0.000 0.000 0.277 536 K C -0.243 176.383 176.600 0.043 0.000 1.038 536 K CA -0.871 55.438 56.287 0.037 0.000 0.888 536 K CB 0.925 33.447 32.500 0.038 0.000 1.091 536 K HN 0.325 nan 8.250 nan 0.000 0.467 537 L N 4.025 125.269 121.223 0.035 0.000 2.287 537 L HA 0.182 4.523 4.340 0.000 0.000 0.280 537 L C -0.008 176.874 176.870 0.020 0.000 1.055 537 L CA 0.137 54.992 54.840 0.025 0.000 0.863 537 L CB 0.409 42.467 42.059 -0.001 0.000 1.245 537 L HN 0.751 nan 8.230 nan 0.000 0.432 538 T N 0.460 115.050 114.554 0.059 0.000 2.880 538 T HA 0.452 4.802 4.350 0.000 0.000 0.279 538 T C 0.354 175.075 174.700 0.036 0.000 0.990 538 T CA -0.542 61.606 62.100 0.080 0.000 0.938 538 T CB 0.615 69.571 68.868 0.146 0.000 1.206 538 T HN 0.467 nan 8.240 nan 0.000 0.573 539 H N -0.231 118.916 119.070 0.127 0.000 2.508 539 H HA 0.605 5.162 4.556 0.000 0.000 0.344 539 H C 0.879 176.289 175.328 0.136 0.000 1.192 539 H CA 0.064 56.191 56.048 0.132 0.000 1.290 539 H CB 1.277 31.099 29.762 0.100 0.000 1.571 539 H HN 1.075 nan 8.280 nan 0.000 0.555 540 T N 0.000 114.722 114.554 0.280 0.000 3.816 540 T HA 0.000 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.207 62.100 0.178 0.000 1.349 540 T CB 0.000 68.963 68.868 0.158 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658