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_A 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 VGXSATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSKGTNGTS 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 0.000 176.403 176.600 -0.329 0.000 0.988 2 K CA 0.000 56.177 56.287 -0.183 0.000 0.838 2 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 3 F N 1.593 121.520 119.950 -0.038 0.000 2.425 3 F HA 0.658 5.187 4.527 0.003 0.000 0.331 3 F C 1.392 177.258 175.800 0.111 0.000 1.085 3 F CA -0.397 57.579 58.000 -0.041 0.000 1.028 3 F CB 2.511 41.373 39.000 -0.231 0.000 1.177 3 F HN 0.597 nan 8.300 nan 0.000 0.487 4 S N 0.699 116.574 115.700 0.291 0.000 2.585 4 S HA 0.429 4.901 4.470 0.003 0.000 0.277 4 S C 0.991 175.815 174.600 0.373 0.000 1.241 4 S CA -0.354 58.002 58.200 0.259 0.000 1.041 4 S CB 1.531 64.822 63.200 0.152 0.000 0.987 4 S HN 0.848 nan 8.310 nan 0.000 0.512 5 K N 1.479 122.046 120.400 0.277 0.000 2.242 5 K HA -0.205 4.117 4.320 0.003 0.000 0.206 5 K C 1.485 178.255 176.600 0.284 0.000 1.045 5 K CA 2.403 58.815 56.287 0.209 0.000 0.930 5 K CB -1.298 31.253 32.500 0.084 0.000 0.726 5 K HN 0.855 nan 8.250 nan 0.000 0.462 6 E N -0.232 120.116 120.200 0.247 0.000 2.385 6 E HA 0.036 4.388 4.350 0.003 0.000 0.194 6 E C 1.877 178.586 176.600 0.182 0.000 1.013 6 E CA 0.438 56.958 56.400 0.201 0.000 0.866 6 E CB 0.430 30.218 29.700 0.147 0.000 0.832 6 E HN 0.727 nan 8.360 nan 0.000 0.500 7 Q N -0.427 119.495 119.800 0.203 0.000 2.444 7 Q HA 0.067 4.409 4.340 0.003 0.000 0.206 7 Q C -0.460 175.498 176.000 -0.069 0.000 0.948 7 Q CA -0.018 55.846 55.803 0.102 0.000 0.946 7 Q CB 0.117 28.961 28.738 0.177 0.000 1.027 7 Q HN 0.204 nan 8.270 nan 0.000 0.513 8 F N 1.688 121.523 119.950 -0.191 0.000 2.466 8 F HA 0.027 4.556 4.527 0.003 0.000 0.363 8 F C 0.439 175.904 175.800 -0.559 0.000 1.109 8 F CA -0.525 57.175 58.000 -0.501 0.000 1.161 8 F CB 0.494 39.115 39.000 -0.632 0.000 1.117 8 F HN -0.147 nan 8.300 nan 0.000 0.539 9 D N 4.043 124.176 120.400 -0.445 0.000 2.456 9 D HA 0.071 4.713 4.640 0.003 0.000 0.219 9 D C 0.208 176.309 176.300 -0.333 0.000 1.126 9 D CA -0.135 53.698 54.000 -0.278 0.000 0.890 9 D CB 0.190 40.874 40.800 -0.192 0.000 1.025 9 D HN 0.421 nan 8.370 nan 0.000 0.511 10 Y N 1.689 121.936 120.300 -0.090 0.000 2.529 10 Y HA -0.024 4.528 4.550 0.003 0.000 0.290 10 Y C 2.371 178.245 175.900 -0.043 0.000 1.177 10 Y CA -0.176 57.849 58.100 -0.125 0.000 1.305 10 Y CB 0.068 38.455 38.460 -0.121 0.000 1.047 10 Y HN 0.286 nan 8.280 nan 0.000 0.522 11 S N 0.682 116.428 115.700 0.076 0.000 2.452 11 S HA -0.244 4.227 4.470 0.003 0.000 0.253 11 S C 0.654 175.299 174.600 0.074 0.000 1.061 11 S CA 1.438 59.678 58.200 0.066 0.000 1.273 11 S CB -0.608 62.608 63.200 0.026 0.000 1.191 11 S HN 0.272 nan 8.310 nan 0.000 0.430 12 L N 1.497 122.750 121.223 0.050 0.000 2.356 12 L HA 0.406 4.748 4.340 0.003 0.000 0.264 12 L C -1.336 175.598 176.870 0.106 0.000 1.029 12 L CA -0.543 54.334 54.840 0.061 0.000 0.897 12 L CB 0.521 42.595 42.059 0.025 0.000 1.256 12 L HN 0.313 nan 8.230 nan 0.000 0.444 13 Y N 5.408 125.698 120.300 -0.017 0.000 2.477 13 Y HA 0.370 4.922 4.550 0.003 0.000 0.349 13 Y C -0.799 175.081 175.900 -0.033 0.000 0.977 13 Y CA -1.326 56.762 58.100 -0.020 0.000 1.214 13 Y CB 1.140 39.609 38.460 0.016 0.000 1.124 13 Y HN 0.568 nan 8.280 nan 0.000 0.521 14 L N 7.966 129.332 121.223 0.238 0.000 2.295 14 L HA 0.387 4.728 4.340 0.003 0.000 0.288 14 L C -1.101 175.772 176.870 0.005 0.000 1.079 14 L CA -0.160 54.711 54.840 0.052 0.000 0.830 14 L CB 0.304 42.376 42.059 0.021 0.000 1.200 14 L HN 0.340 nan 8.230 nan 0.000 0.438 15 V N 4.503 124.332 119.914 -0.142 0.000 2.385 15 V HA 0.316 4.438 4.120 0.003 0.000 0.269 15 V C 0.748 176.787 176.094 -0.092 0.000 1.043 15 V CA -0.238 61.961 62.300 -0.168 0.000 0.906 15 V CB 0.976 32.620 31.823 -0.299 0.000 0.995 15 V HN 0.875 nan 8.190 nan 0.000 0.467 16 T N 0.885 115.411 114.554 -0.047 0.000 2.897 16 T HA 0.362 4.714 4.350 0.003 0.000 0.294 16 T C -0.422 174.251 174.700 -0.045 0.000 1.004 16 T CA -0.621 61.457 62.100 -0.037 0.000 1.106 16 T CB 1.433 70.289 68.868 -0.019 0.000 0.949 16 T HN 0.625 nan 8.240 nan 0.000 0.520 17 D N 2.003 122.380 120.400 -0.039 0.000 2.375 17 D HA 0.257 4.899 4.640 0.003 0.000 0.259 17 D C 1.102 177.386 176.300 -0.026 0.000 1.235 17 D CA -0.461 53.516 54.000 -0.039 0.000 0.924 17 D CB 1.474 42.253 40.800 -0.035 0.000 1.143 17 D HN 0.538 nan 8.370 nan 0.000 0.529 18 S N 2.051 117.733 115.700 -0.030 0.000 2.380 18 S HA -0.137 4.334 4.470 0.003 0.000 0.229 18 S C 1.604 176.206 174.600 0.003 0.000 1.043 18 S CA 1.670 59.867 58.200 -0.006 0.000 1.038 18 S CB -0.193 63.005 63.200 -0.004 0.000 0.872 18 S HN 0.586 nan 8.310 nan 0.000 0.456 19 G N 1.448 110.244 108.800 -0.007 0.000 3.353 19 G HA2 0.404 4.366 3.960 0.003 0.000 0.247 19 G HA3 0.404 4.366 3.960 0.003 0.000 0.247 19 G C 0.274 175.172 174.900 -0.004 0.000 1.025 19 G CA 0.081 45.179 45.100 -0.004 0.000 1.863 19 G HN 0.703 nan 8.290 nan 0.000 0.635 20 M N -1.642 117.958 119.600 -0.000 0.000 5.540 20 M HA 0.352 4.834 4.480 0.003 0.000 0.662 20 M C -1.152 175.151 176.300 0.004 0.000 2.370 20 M CA -0.358 54.942 55.300 0.001 0.000 0.329 20 M CB -0.426 32.174 32.600 -0.001 0.000 1.452 20 M HN -0.123 nan 8.290 nan 0.000 0.702 21 I N 3.139 123.714 120.570 0.008 0.000 2.474 21 I HA 0.434 4.606 4.170 0.003 0.000 0.287 21 I C -1.908 174.216 176.117 0.011 0.000 1.048 21 I CA -1.678 59.629 61.300 0.012 0.000 1.383 21 I CB 0.796 38.809 38.000 0.022 0.000 1.412 21 I HN 0.124 nan 8.210 nan 0.000 0.531 22 P HA 0.116 nan 4.420 nan 0.000 0.271 22 P C -0.629 176.677 177.300 0.011 0.000 1.218 22 P CA -0.412 62.693 63.100 0.008 0.000 0.780 22 P CB 0.413 32.117 31.700 0.007 0.000 0.901 23 E N 0.955 121.160 120.200 0.008 0.000 2.437 23 E HA 0.175 4.527 4.350 0.003 0.000 0.263 23 E C 1.135 177.742 176.600 0.012 0.000 1.030 23 E CA 0.937 57.343 56.400 0.009 0.000 0.934 23 E CB -0.129 29.573 29.700 0.005 0.000 0.943 23 E HN 0.811 nan 8.360 nan 0.000 0.444 24 G N 2.341 111.149 108.800 0.014 0.000 2.162 24 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 24 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 24 G C 0.012 174.926 174.900 0.023 0.000 0.976 24 G CA 0.533 45.642 45.100 0.017 0.000 0.655 24 G HN 0.411 nan 8.290 nan 0.000 0.533 25 K N 0.446 120.862 120.400 0.027 0.000 2.422 25 K HA 0.625 4.947 4.320 0.003 0.000 0.251 25 K C 0.281 176.909 176.600 0.047 0.000 0.933 25 K CA -0.195 56.114 56.287 0.036 0.000 0.798 25 K CB 1.911 34.428 32.500 0.028 0.000 1.238 25 K HN 0.240 nan 8.250 nan 0.000 0.428 26 T N -0.988 113.606 114.554 0.066 0.000 2.923 26 T HA 0.235 4.587 4.350 0.003 0.000 0.281 26 T C 0.906 175.658 174.700 0.087 0.000 0.995 26 T CA -0.870 61.282 62.100 0.088 0.000 0.985 26 T CB 0.916 69.856 68.868 0.120 0.000 1.114 26 T HN 0.386 nan 8.240 nan 0.000 0.548 27 L N -0.254 121.028 121.223 0.100 0.000 2.109 27 L HA 0.110 4.452 4.340 0.003 0.000 0.207 27 L C 2.253 179.173 176.870 0.083 0.000 1.086 27 L CA 1.489 56.374 54.840 0.074 0.000 0.760 27 L CB -1.200 40.901 42.059 0.070 0.000 0.910 27 L HN 0.811 nan 8.230 nan 0.000 0.437 28 Y N 0.017 120.324 120.300 0.012 0.000 2.145 28 Y HA -0.164 4.388 4.550 0.003 0.000 0.286 28 Y C 2.328 178.230 175.900 0.002 0.000 1.145 28 Y CA 1.971 60.075 58.100 0.006 0.000 1.148 28 Y CB -0.722 37.747 38.460 0.015 0.000 0.981 28 Y HN 0.232 nan 8.280 nan 0.000 0.507 29 G N -0.311 108.609 108.800 0.201 0.000 2.491 29 G HA2 -0.292 3.669 3.960 0.003 0.000 0.218 29 G HA3 -0.292 3.669 3.960 0.003 0.000 0.218 29 G C 1.446 176.357 174.900 0.018 0.000 1.180 29 G CA 1.143 46.312 45.100 0.114 0.000 0.774 29 G HN 0.330 nan 8.290 nan 0.000 0.562 30 Q N 0.189 119.992 119.800 0.005 0.000 1.967 30 Q HA -0.049 4.293 4.340 0.003 0.000 0.202 30 Q C 3.009 178.966 176.000 -0.072 0.000 0.985 30 Q CA 1.226 57.015 55.803 -0.023 0.000 0.839 30 Q CB -1.261 27.471 28.738 -0.011 0.000 0.906 30 Q HN 0.353 nan 8.270 nan 0.000 0.423 31 V N 1.620 121.473 119.914 -0.101 0.000 2.688 31 V HA -0.251 3.871 4.120 0.003 0.000 0.256 31 V C 2.286 178.233 176.094 -0.245 0.000 1.084 31 V CA 2.005 64.211 62.300 -0.156 0.000 1.103 31 V CB -0.599 31.128 31.823 -0.161 0.000 0.688 31 V HN 0.440 nan 8.190 nan 0.000 0.480 32 E N 0.531 120.566 120.200 -0.275 0.000 2.028 32 E HA -0.158 4.194 4.350 0.003 0.000 0.190 32 E C 2.315 178.799 176.600 -0.193 0.000 0.984 32 E CA 1.158 57.376 56.400 -0.303 0.000 0.800 32 E CB -0.316 29.243 29.700 -0.235 0.000 0.758 32 E HN 0.488 nan 8.360 nan 0.000 0.448 33 A N 0.937 123.696 122.820 -0.102 0.000 1.903 33 A HA -0.196 4.126 4.320 0.003 0.000 0.219 33 A C 2.463 180.004 177.584 -0.072 0.000 1.191 33 A CA 2.112 54.115 52.037 -0.057 0.000 0.638 33 A CB -1.592 17.391 19.000 -0.029 0.000 0.823 33 A HN 0.492 nan 8.150 nan 0.000 0.451 34 G N -0.896 107.850 108.800 -0.090 0.000 2.470 34 G HA2 -0.066 3.896 3.960 0.003 0.000 0.220 34 G HA3 -0.066 3.896 3.960 0.003 0.000 0.220 34 G C 1.495 176.330 174.900 -0.108 0.000 1.121 34 G CA 0.968 46.019 45.100 -0.081 0.000 0.766 34 G HN 0.453 nan 8.290 nan 0.000 0.553 35 L N -0.624 120.483 121.223 -0.193 0.000 2.131 35 L HA 0.019 4.361 4.340 0.003 0.000 0.206 35 L C 3.016 179.805 176.870 -0.136 0.000 1.087 35 L CA 0.687 55.365 54.840 -0.270 0.000 0.767 35 L CB -0.231 41.438 42.059 -0.650 0.000 0.917 35 L HN 0.222 nan 8.230 nan 0.000 0.441 36 Q N -0.175 119.576 119.800 -0.081 0.000 2.297 36 Q HA -0.068 4.274 4.340 0.003 0.000 0.204 36 Q C 0.871 176.889 176.000 0.031 0.000 0.962 36 Q CA 0.819 56.656 55.803 0.057 0.000 0.879 36 Q CB 0.132 28.911 28.738 0.069 0.000 0.947 36 Q HN 0.543 nan 8.270 nan 0.000 0.462 37 N N -1.765 116.933 118.700 -0.003 0.000 2.197 37 N HA 0.146 4.888 4.740 0.003 0.000 0.228 37 N C 0.482 175.989 175.510 -0.004 0.000 1.212 37 N CA 0.722 53.773 53.050 0.001 0.000 0.883 37 N CB 2.014 40.499 38.487 -0.003 0.000 1.107 37 N HN 0.258 nan 8.380 nan 0.000 0.519 38 G N 0.329 109.123 108.800 -0.011 0.000 4.386 38 G HA2 -0.162 3.800 3.960 0.003 0.000 0.185 38 G HA3 -0.162 3.800 3.960 0.003 0.000 0.185 38 G C -0.188 174.697 174.900 -0.024 0.000 1.725 38 G CA -0.386 44.708 45.100 -0.011 0.000 0.941 38 G HN 0.043 nan 8.290 nan 0.000 0.315 39 V N 2.923 122.816 119.914 -0.035 0.000 2.839 39 V HA 0.246 4.368 4.120 0.003 0.000 0.296 39 V C 1.710 177.766 176.094 -0.063 0.000 1.239 39 V CA 2.050 64.325 62.300 -0.041 0.000 1.349 39 V CB 0.880 32.670 31.823 -0.054 0.000 0.852 39 V HN 1.122 nan 8.190 nan 0.000 0.504 40 T N 1.694 116.203 114.554 -0.075 0.000 3.111 40 T HA 0.537 4.889 4.350 0.003 0.000 0.284 40 T C -0.421 174.136 174.700 -0.238 0.000 0.983 40 T CA -0.200 61.819 62.100 -0.136 0.000 0.900 40 T CB 0.196 68.991 68.868 -0.122 0.000 1.132 40 T HN 0.395 nan 8.240 nan 0.000 0.531 41 L N 0.893 122.005 121.223 -0.186 0.000 2.666 41 L HA 0.658 5.000 4.340 0.003 0.000 0.259 41 L C -1.985 174.867 176.870 -0.030 0.000 0.919 41 L CA -0.591 54.088 54.840 -0.269 0.000 0.927 41 L CB 2.199 43.919 42.059 -0.566 0.000 1.423 41 L HN 0.028 nan 8.230 nan 0.000 0.426 42 V N 4.101 124.016 119.914 0.002 0.000 2.531 42 V HA 0.596 4.718 4.120 0.003 0.000 0.301 42 V C -0.596 175.631 176.094 0.221 0.000 1.034 42 V CA -0.479 61.895 62.300 0.123 0.000 0.865 42 V CB 1.771 33.608 31.823 0.024 0.000 0.995 42 V HN 0.824 nan 8.190 nan 0.000 0.424 43 Q N 4.455 124.432 119.800 0.295 0.000 2.316 43 Q HA 0.678 5.020 4.340 0.003 0.000 0.264 43 Q C -1.529 174.549 176.000 0.130 0.000 0.987 43 Q CA -0.616 55.342 55.803 0.259 0.000 0.852 43 Q CB 1.954 30.855 28.738 0.271 0.000 1.287 43 Q HN 0.743 nan 8.270 nan 0.000 0.448 44 I N 3.665 124.324 120.570 0.148 0.000 2.359 44 I HA 0.441 4.613 4.170 0.003 0.000 0.294 44 I C -0.183 176.005 176.117 0.118 0.000 0.987 44 I CA -0.650 60.721 61.300 0.118 0.000 1.225 44 I CB 1.546 39.656 38.000 0.185 0.000 1.366 44 I HN 0.562 nan 8.210 nan 0.000 0.466 45 R N 4.996 125.495 120.500 -0.002 0.000 2.589 45 R HA 0.565 4.907 4.340 0.003 0.000 0.293 45 R C -0.939 175.197 176.300 -0.273 0.000 0.963 45 R CA -0.754 55.316 56.100 -0.050 0.000 0.905 45 R CB 1.661 31.933 30.300 -0.047 0.000 1.144 45 R HN 0.394 nan 8.270 nan 0.000 0.459 46 E N 1.979 121.940 120.200 -0.398 0.000 2.738 46 E HA 0.109 4.461 4.350 0.003 0.000 0.347 46 E C -0.127 176.328 176.600 -0.240 0.000 1.077 46 E CA -0.149 55.898 56.400 -0.589 0.000 0.755 46 E CB 1.524 30.244 29.700 -1.633 0.000 1.576 46 E HN 0.735 nan 8.360 nan 0.000 0.379 47 K N 0.906 121.253 120.400 -0.088 0.000 2.284 47 K HA 0.046 4.368 4.320 0.003 0.000 0.198 47 K C 1.048 177.656 176.600 0.013 0.000 1.048 47 K CA 0.936 57.225 56.287 0.004 0.000 0.987 47 K CB 0.130 32.642 32.500 0.021 0.000 0.800 47 K HN 0.085 nan 8.250 nan 0.000 0.486 48 D N -0.406 119.987 120.400 -0.011 0.000 2.366 48 D HA 0.219 4.861 4.640 0.003 0.000 0.205 48 D C 0.947 177.259 176.300 0.020 0.000 1.022 48 D CA 0.569 54.573 54.000 0.007 0.000 0.868 48 D CB 0.605 41.403 40.800 -0.002 0.000 0.953 48 D HN 0.501 nan 8.370 nan 0.000 0.514 49 A N 0.825 123.657 122.820 0.020 0.000 2.250 49 A HA 0.185 4.507 4.320 0.003 0.000 0.283 49 A C 0.073 177.739 177.584 0.138 0.000 1.206 49 A CA -0.279 51.810 52.037 0.086 0.000 0.840 49 A CB 0.423 19.532 19.000 0.182 0.000 1.220 49 A HN -0.160 nan 8.150 nan 0.000 0.505 50 D N 0.465 120.984 120.400 0.199 0.000 2.317 50 D HA 0.238 4.880 4.640 0.003 0.000 0.252 50 D C 1.309 177.771 176.300 0.270 0.000 1.174 50 D CA 0.765 54.883 54.000 0.197 0.000 0.866 50 D CB 1.267 42.168 40.800 0.167 0.000 1.127 50 D HN 0.601 nan 8.370 nan 0.000 0.467 51 T N 0.296 114.987 114.554 0.228 0.000 3.118 51 T HA -0.179 4.173 4.350 0.003 0.000 0.269 51 T C 1.196 176.005 174.700 0.182 0.000 1.166 51 T CA 1.109 63.362 62.100 0.255 0.000 1.073 51 T CB 0.064 69.033 68.868 0.169 0.000 0.884 51 T HN 0.372 nan 8.240 nan 0.000 0.550 52 K N -1.057 119.455 120.400 0.188 0.000 2.329 52 K HA 0.147 4.469 4.320 0.003 0.000 0.198 52 K C 1.751 178.461 176.600 0.184 0.000 1.085 52 K CA 0.026 56.397 56.287 0.140 0.000 0.961 52 K CB -0.197 32.371 32.500 0.114 0.000 0.971 52 K HN 0.321 nan 8.250 nan 0.000 0.502 53 F N 1.556 121.575 119.950 0.115 0.000 2.186 53 F HA -0.130 4.399 4.527 0.003 0.000 0.299 53 F C 1.788 177.701 175.800 0.188 0.000 1.090 53 F CA 0.918 58.985 58.000 0.112 0.000 1.307 53 F CB -0.374 38.672 39.000 0.077 0.000 1.019 53 F HN 0.038 nan 8.300 nan 0.000 0.489 54 F N 1.789 121.663 119.950 -0.127 0.000 2.045 54 F HA -0.302 4.227 4.527 0.002 0.000 0.297 54 F C 2.166 177.842 175.800 -0.206 0.000 1.114 54 F CA 1.887 59.775 58.000 -0.187 0.000 1.207 54 F CB -1.159 37.832 39.000 -0.015 0.000 0.964 54 F HN 0.057 nan 8.300 nan 0.000 0.486 55 I N -0.230 120.368 120.570 0.046 0.000 2.567 55 I HA -0.256 3.916 4.170 0.003 0.000 0.257 55 I C 2.044 178.124 176.117 -0.061 0.000 1.184 55 I CA 1.391 62.637 61.300 -0.089 0.000 1.451 55 I CB -0.576 37.372 38.000 -0.088 0.000 1.089 55 I HN 0.273 nan 8.210 nan 0.000 0.441 56 E N 0.507 120.659 120.200 -0.080 0.000 2.170 56 E HA -0.173 4.179 4.350 0.003 0.000 0.191 56 E C 2.010 178.538 176.600 -0.120 0.000 0.981 56 E CA 0.515 56.867 56.400 -0.079 0.000 0.830 56 E CB 0.080 29.757 29.700 -0.039 0.000 0.775 56 E HN 0.414 nan 8.360 nan 0.000 0.470 57 E N 0.545 120.598 120.200 -0.245 0.000 2.107 57 E HA -0.127 4.225 4.350 0.003 0.000 0.191 57 E C 1.984 178.567 176.600 -0.029 0.000 0.982 57 E CA 0.764 57.048 56.400 -0.193 0.000 0.809 57 E CB 0.039 29.512 29.700 -0.379 0.000 0.756 57 E HN 0.206 nan 8.360 nan 0.000 0.459 58 A N 0.869 123.701 122.820 0.019 0.000 1.898 58 A HA -0.124 4.197 4.320 0.003 0.000 0.216 58 A C 2.128 179.710 177.584 -0.003 0.000 1.181 58 A CA 0.855 52.920 52.037 0.046 0.000 0.620 58 A CB -0.531 18.480 19.000 0.019 0.000 0.819 58 A HN 0.250 nan 8.150 nan 0.000 0.442 59 L N -0.911 120.299 121.223 -0.022 0.000 2.093 59 L HA -0.202 4.140 4.340 0.003 0.000 0.208 59 L C 2.890 179.762 176.870 0.004 0.000 1.085 59 L CA 1.649 56.476 54.840 -0.023 0.000 0.755 59 L CB -0.433 41.613 42.059 -0.022 0.000 0.904 59 L HN 0.589 nan 8.230 nan 0.000 0.435 60 Q N 0.344 120.160 119.800 0.026 0.000 2.167 60 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 60 Q C 2.196 178.303 176.000 0.178 0.000 0.970 60 Q CA 1.386 57.238 55.803 0.081 0.000 0.855 60 Q CB 0.144 28.918 28.738 0.059 0.000 0.911 60 Q HN 0.551 nan 8.270 nan 0.000 0.438 61 I N 0.024 120.661 120.570 0.112 0.000 2.852 61 I HA -0.135 4.037 4.170 0.003 0.000 0.264 61 I C 2.330 178.443 176.117 -0.007 0.000 1.179 61 I CA 0.412 61.753 61.300 0.068 0.000 1.480 61 I CB -0.074 37.946 38.000 0.034 0.000 1.111 61 I HN 0.137 nan 8.210 nan 0.000 0.441 62 K N 1.225 121.598 120.400 -0.046 0.000 2.211 62 K HA -0.178 4.144 4.320 0.003 0.000 0.203 62 K C 1.782 178.264 176.600 -0.195 0.000 1.050 62 K CA 1.245 57.419 56.287 -0.187 0.000 0.945 62 K CB 0.148 32.504 32.500 -0.241 0.000 0.732 62 K HN 0.318 nan 8.250 nan 0.000 0.451 63 E N 0.727 120.907 120.200 -0.033 0.000 2.072 63 E HA -0.171 4.181 4.350 0.003 0.000 0.191 63 E C 2.046 178.718 176.600 0.120 0.000 0.985 63 E CA 0.730 57.165 56.400 0.058 0.000 0.801 63 E CB -0.003 29.754 29.700 0.095 0.000 0.750 63 E HN 0.285 nan 8.360 nan 0.000 0.452 64 L N 0.581 121.875 121.223 0.119 0.000 1.994 64 L HA -0.248 4.094 4.340 0.003 0.000 0.208 64 L C 2.419 179.354 176.870 0.108 0.000 1.071 64 L CA 1.336 56.222 54.840 0.076 0.000 0.745 64 L CB -0.255 41.668 42.059 -0.227 0.000 0.892 64 L HN 0.359 nan 8.230 nan 0.000 0.431 65 C N -0.705 118.618 119.300 0.038 0.000 2.455 65 C HA -0.200 4.262 4.460 0.003 0.000 0.281 65 C C 2.578 177.719 174.990 0.252 0.000 1.237 65 C CA 0.666 59.733 59.018 0.081 0.000 1.726 65 C CB -1.404 26.355 27.740 0.032 0.000 2.068 65 C HN 0.586 nan 8.230 nan 0.000 0.466 66 H N 0.963 120.103 119.070 0.117 0.000 2.431 66 H HA -0.129 4.429 4.556 0.003 0.000 0.297 66 H C 2.293 177.679 175.328 0.096 0.000 1.115 66 H CA 1.869 57.991 56.048 0.124 0.000 1.277 66 H CB -0.809 29.000 29.762 0.078 0.000 1.372 66 H HN 0.529 nan 8.280 nan 0.000 0.516 67 A N 0.010 122.972 122.820 0.237 0.000 1.972 67 A HA -0.166 4.156 4.320 0.003 0.000 0.219 67 A C 1.339 178.939 177.584 0.027 0.000 1.169 67 A CA 1.551 53.661 52.037 0.122 0.000 0.635 67 A CB -0.394 18.684 19.000 0.129 0.000 0.810 67 A HN 0.484 nan 8.150 nan 0.000 0.446 68 H N -1.709 117.391 119.070 0.050 0.000 2.517 68 H HA 0.191 4.749 4.556 0.003 0.000 0.282 68 H C 0.660 176.013 175.328 0.041 0.000 1.023 68 H CA 0.295 56.358 56.048 0.026 0.000 1.169 68 H CB -0.040 29.721 29.762 -0.002 0.000 1.454 68 H HN 0.564 nan 8.280 nan 0.000 0.556 69 N N 0.002 118.807 118.700 0.174 0.000 2.741 69 N HA -0.190 4.552 4.740 0.003 0.000 0.250 69 N C -0.780 174.889 175.510 0.265 0.000 1.115 69 N CA 0.779 53.952 53.050 0.204 0.000 0.724 69 N CB -1.114 37.436 38.487 0.104 0.000 1.090 69 N HN 0.275 nan 8.380 nan 0.000 0.558 70 V N -0.509 119.498 119.914 0.156 0.000 2.459 70 V HA 0.784 4.906 4.120 0.003 0.000 0.295 70 V C -2.226 173.755 176.094 -0.189 0.000 1.029 70 V CA -1.817 60.397 62.300 -0.143 0.000 0.874 70 V CB 1.654 33.403 31.823 -0.123 0.000 0.985 70 V HN 0.009 nan 8.190 nan 0.000 0.438 71 P HA 0.289 nan 4.420 nan 0.000 0.271 71 P C -1.191 176.034 177.300 -0.124 0.000 1.233 71 P CA -0.213 62.578 63.100 -0.515 0.000 0.789 71 P CB 0.552 31.549 31.700 -1.170 0.000 0.951 72 L N 2.067 123.325 121.223 0.058 0.000 2.362 72 L HA 0.555 4.897 4.340 0.003 0.000 0.275 72 L C -1.090 175.870 176.870 0.149 0.000 0.998 72 L CA -0.310 54.575 54.840 0.075 0.000 0.820 72 L CB 0.844 42.924 42.059 0.036 0.000 1.270 72 L HN 0.232 nan 8.230 nan 0.000 0.415 73 I N 5.233 125.914 120.570 0.185 0.000 2.646 73 I HA 0.490 4.662 4.170 0.003 0.000 0.299 73 I C -0.857 175.410 176.117 0.250 0.000 1.036 73 I CA -0.711 60.745 61.300 0.260 0.000 1.074 73 I CB 2.274 40.494 38.000 0.367 0.000 1.258 73 I HN 0.510 nan 8.210 nan 0.000 0.430 74 I N 4.205 124.922 120.570 0.246 0.000 2.582 74 I HA 0.303 4.475 4.170 0.003 0.000 0.292 74 I C -0.618 175.652 176.117 0.254 0.000 1.066 74 I CA -0.312 61.128 61.300 0.235 0.000 1.053 74 I CB 2.096 40.188 38.000 0.153 0.000 1.241 74 I HN 0.555 nan 8.210 nan 0.000 0.421 75 N N 4.167 123.029 118.700 0.271 0.000 2.354 75 N HA 0.349 5.091 4.740 0.003 0.000 0.287 75 N C -1.373 174.286 175.510 0.249 0.000 1.016 75 N CA -0.554 52.642 53.050 0.244 0.000 0.871 75 N CB 1.348 39.947 38.487 0.187 0.000 1.299 75 N HN 0.663 nan 8.380 nan 0.000 0.482 76 D N 1.899 122.428 120.400 0.215 0.000 2.804 76 D HA 0.159 4.801 4.640 0.003 0.000 0.308 76 D C -0.485 175.900 176.300 0.142 0.000 1.371 76 D CA -0.372 53.735 54.000 0.179 0.000 0.823 76 D CB 0.238 41.135 40.800 0.161 0.000 1.126 76 D HN 0.227 nan 8.370 nan 0.000 0.467 77 R N 0.876 121.463 120.500 0.144 0.000 2.565 77 R HA 0.276 4.618 4.340 0.003 0.000 0.286 77 R C 0.447 176.761 176.300 0.024 0.000 1.256 77 R CA -0.474 55.672 56.100 0.076 0.000 1.238 77 R CB 0.380 30.711 30.300 0.052 0.000 1.153 77 R HN 0.142 nan 8.270 nan 0.000 0.553 78 I N 1.871 122.461 120.570 0.034 0.000 2.185 78 I HA -0.393 3.779 4.170 0.003 0.000 0.246 78 I C 2.008 178.121 176.117 -0.006 0.000 1.088 78 I CA 1.731 63.042 61.300 0.019 0.000 1.347 78 I CB -0.334 37.676 38.000 0.016 0.000 1.041 78 I HN 0.553 nan 8.210 nan 0.000 0.415 79 D N 0.674 121.065 120.400 -0.016 0.000 2.092 79 D HA -0.163 4.479 4.640 0.003 0.000 0.193 79 D C 2.087 178.345 176.300 -0.071 0.000 0.994 79 D CA 1.596 55.577 54.000 -0.032 0.000 0.828 79 D CB -1.232 39.555 40.800 -0.023 0.000 0.963 79 D HN 0.230 nan 8.370 nan 0.000 0.450 80 V N 0.999 120.834 119.914 -0.131 0.000 2.453 80 V HA -0.235 3.887 4.120 0.003 0.000 0.252 80 V C 2.697 178.689 176.094 -0.171 0.000 1.068 80 V CA 1.899 64.053 62.300 -0.242 0.000 1.070 80 V CB -1.105 30.390 31.823 -0.546 0.000 0.664 80 V HN 0.458 nan 8.190 nan 0.000 0.461 81 A N -0.544 122.219 122.820 -0.096 0.000 1.840 81 A HA -0.165 4.157 4.320 0.003 0.000 0.214 81 A C 2.239 179.816 177.584 -0.012 0.000 1.198 81 A CA 1.942 53.960 52.037 -0.032 0.000 0.608 81 A CB -0.474 18.537 19.000 0.019 0.000 0.839 81 A HN 0.436 nan 8.150 nan 0.000 0.443 82 M N -0.246 119.349 119.600 -0.009 0.000 2.106 82 M HA -0.217 4.265 4.480 0.003 0.000 0.259 82 M C 2.490 178.784 176.300 -0.010 0.000 1.068 82 M CA 1.575 56.875 55.300 -0.001 0.000 1.100 82 M CB -0.447 32.151 32.600 -0.003 0.000 1.351 82 M HN 0.514 nan 8.290 nan 0.000 0.404 83 A N 0.898 123.700 122.820 -0.031 0.000 1.865 83 A HA -0.165 4.157 4.320 0.003 0.000 0.217 83 A C 1.887 179.452 177.584 -0.031 0.000 1.191 83 A CA 1.941 53.957 52.037 -0.036 0.000 0.623 83 A CB -1.033 17.931 19.000 -0.059 0.000 0.826 83 A HN 0.712 nan 8.150 nan 0.000 0.444 84 I N -3.698 116.845 120.570 -0.045 0.000 3.810 84 I HA 0.492 4.664 4.170 0.003 0.000 0.322 84 I C 0.973 177.086 176.117 -0.007 0.000 1.288 84 I CA 0.366 61.644 61.300 -0.036 0.000 1.143 84 I CB -0.523 37.438 38.000 -0.065 0.000 1.012 84 I HN 0.381 nan 8.210 nan 0.000 0.423 85 G N 1.909 110.717 108.800 0.014 0.000 2.350 85 G HA2 -0.166 3.796 3.960 0.003 0.000 0.298 85 G HA3 -0.166 3.796 3.960 0.003 0.000 0.298 85 G C 0.307 175.256 174.900 0.082 0.000 1.037 85 G CA 0.151 45.282 45.100 0.051 0.000 1.074 85 G HN 0.973 nan 8.290 nan 0.000 0.511 86 A N -0.431 122.431 122.820 0.071 0.000 2.332 86 A HA 0.621 4.943 4.320 0.003 0.000 0.258 86 A C 1.196 178.885 177.584 0.176 0.000 1.087 86 A CA 0.329 52.429 52.037 0.105 0.000 0.802 86 A CB 0.499 19.547 19.000 0.079 0.000 1.042 86 A HN 0.285 nan 8.150 nan 0.000 0.489 87 D N 0.228 120.775 120.400 0.245 0.000 2.333 87 D HA 0.233 4.875 4.640 0.003 0.000 0.208 87 D C 0.784 177.294 176.300 0.351 0.000 0.984 87 D CA 1.598 55.807 54.000 0.347 0.000 0.873 87 D CB 0.445 41.492 40.800 0.413 0.000 0.935 87 D HN 0.738 nan 8.370 nan 0.000 0.521 88 G N 0.570 109.532 108.800 0.270 0.000 2.523 88 G HA2 0.511 4.473 3.960 0.003 0.000 0.291 88 G HA3 0.511 4.473 3.960 0.003 0.000 0.291 88 G C -1.605 173.426 174.900 0.217 0.000 1.450 88 G CA -0.811 44.427 45.100 0.231 0.000 0.790 88 G HN 0.085 nan 8.290 nan 0.000 0.496 89 I N -1.571 119.114 120.570 0.192 0.000 2.619 89 I HA 0.623 4.795 4.170 0.003 0.000 0.292 89 I C -1.429 174.814 176.117 0.211 0.000 1.100 89 I CA -0.996 60.420 61.300 0.193 0.000 1.043 89 I CB 2.642 40.711 38.000 0.116 0.000 1.239 89 I HN 0.565 nan 8.210 nan 0.000 0.420 90 H N 6.327 125.510 119.070 0.189 0.000 2.519 90 H HA 0.640 5.198 4.556 0.003 0.000 0.316 90 H C -1.184 174.227 175.328 0.137 0.000 1.065 90 H CA -0.287 55.863 56.048 0.169 0.000 1.264 90 H CB 2.017 31.931 29.762 0.255 0.000 1.413 90 H HN 0.712 nan 8.280 nan 0.000 0.465 91 V N 2.734 122.672 119.914 0.040 0.000 3.046 91 V HA 0.869 4.991 4.120 0.003 0.000 0.316 91 V C 0.224 176.431 176.094 0.187 0.000 1.104 91 V CA -0.369 62.030 62.300 0.164 0.000 1.006 91 V CB 1.631 33.538 31.823 0.140 0.000 1.058 91 V HN 0.755 nan 8.190 nan 0.000 0.440 92 G N 0.568 109.480 108.800 0.186 0.000 2.568 92 G HA2 0.435 4.397 3.960 0.003 0.000 0.293 92 G HA3 0.435 4.397 3.960 0.003 0.000 0.293 92 G C 0.040 174.979 174.900 0.066 0.000 1.347 92 G CA -0.100 45.052 45.100 0.087 0.000 1.039 92 G HN 0.820 nan 8.290 nan 0.000 0.523 93 Q N -1.074 118.677 119.800 -0.082 0.000 2.230 93 Q HA 0.000 4.342 4.340 0.003 0.000 0.202 93 Q C 1.273 177.319 176.000 0.076 0.000 0.963 93 Q CA 1.404 57.165 55.803 -0.070 0.000 0.866 93 Q CB 0.168 28.798 28.738 -0.180 0.000 0.931 93 Q HN 0.511 nan 8.270 nan 0.000 0.452 94 D N 0.103 120.539 120.400 0.059 0.000 2.349 94 D HA 0.048 4.690 4.640 0.003 0.000 0.214 94 D C -0.384 175.966 176.300 0.084 0.000 1.063 94 D CA 0.142 54.181 54.000 0.065 0.000 0.847 94 D CB 0.236 41.061 40.800 0.042 0.000 0.933 94 D HN 0.227 nan 8.370 nan 0.000 0.513 95 D N -0.027 120.442 120.400 0.115 0.000 2.511 95 D HA 0.102 4.744 4.640 0.003 0.000 0.276 95 D C 0.657 177.024 176.300 0.112 0.000 1.220 95 D CA -0.579 53.489 54.000 0.112 0.000 1.077 95 D CB 0.807 41.683 40.800 0.127 0.000 1.126 95 D HN -0.067 nan 8.370 nan 0.000 0.583 96 M N 1.252 120.901 119.600 0.082 0.000 2.290 96 M HA 0.056 4.538 4.480 0.003 0.000 0.356 96 M C -2.225 174.096 176.300 0.036 0.000 1.448 96 M CA -0.573 54.756 55.300 0.050 0.000 0.993 96 M CB 0.412 33.030 32.600 0.029 0.000 1.934 96 M HN -0.075 nan 8.290 nan 0.000 0.461 97 P HA -0.113 nan 4.420 nan 0.000 0.264 97 P C 0.557 177.792 177.300 -0.109 0.000 1.179 97 P CA -0.013 63.072 63.100 -0.025 0.000 0.763 97 P CB 0.315 32.003 31.700 -0.020 0.000 0.806 98 I N 5.352 125.779 120.570 -0.238 0.000 2.202 98 I HA -0.109 4.063 4.170 0.003 0.000 0.242 98 I C -0.577 175.414 176.117 -0.210 0.000 1.091 98 I CA 1.778 62.889 61.300 -0.315 0.000 1.368 98 I CB -2.724 34.928 38.000 -0.580 0.000 1.058 98 I HN 0.372 nan 8.210 nan 0.000 0.410 99 P HA -0.274 nan 4.420 nan 0.000 0.217 99 P C 2.100 179.342 177.300 -0.096 0.000 1.158 99 P CA 2.950 65.973 63.100 -0.129 0.000 0.887 99 P CB -0.326 31.311 31.700 -0.106 0.000 0.792 100 M N -0.600 118.952 119.600 -0.080 0.000 2.108 100 M HA -0.155 4.327 4.480 0.003 0.000 0.261 100 M C 2.527 178.795 176.300 -0.053 0.000 1.066 100 M CA 2.049 57.316 55.300 -0.054 0.000 1.107 100 M CB -2.357 30.221 32.600 -0.037 0.000 1.356 100 M HN -0.124 nan 8.290 nan 0.000 0.406 101 I N -0.785 119.744 120.570 -0.067 0.000 2.179 101 I HA -0.254 3.918 4.170 0.003 0.000 0.242 101 I C 2.755 178.837 176.117 -0.059 0.000 1.088 101 I CA 1.710 62.976 61.300 -0.058 0.000 1.357 101 I CB -0.587 37.370 38.000 -0.073 0.000 1.051 101 I HN 0.504 nan 8.210 nan 0.000 0.409 102 R N 1.739 122.190 120.500 -0.082 0.000 2.083 102 R HA -0.188 4.154 4.340 0.003 0.000 0.237 102 R C 2.156 178.422 176.300 -0.056 0.000 1.137 102 R CA 1.696 57.751 56.100 -0.076 0.000 0.951 102 R CB -0.599 29.640 30.300 -0.101 0.000 0.851 102 R HN 0.188 nan 8.270 nan 0.000 0.434 103 K N -0.046 120.321 120.400 -0.055 0.000 2.089 103 K HA -0.164 4.158 4.320 0.003 0.000 0.210 103 K C 1.927 178.509 176.600 -0.030 0.000 1.048 103 K CA 1.887 58.149 56.287 -0.042 0.000 0.926 103 K CB -0.178 32.298 32.500 -0.040 0.000 0.714 103 K HN 0.243 nan 8.250 nan 0.000 0.448 104 L N 0.157 121.364 121.223 -0.027 0.000 2.068 104 L HA -0.105 4.237 4.340 0.003 0.000 0.204 104 L C 2.298 179.161 176.870 -0.012 0.000 1.076 104 L CA 0.766 55.595 54.840 -0.017 0.000 0.753 104 L CB -0.450 41.601 42.059 -0.014 0.000 0.910 104 L HN 0.054 nan 8.230 nan 0.000 0.439 105 V N -2.484 117.422 119.914 -0.013 0.000 3.406 105 V HA 0.370 4.491 4.120 0.003 0.000 0.263 105 V C 1.186 177.278 176.094 -0.003 0.000 1.172 105 V CA 0.055 62.353 62.300 -0.003 0.000 1.140 105 V CB -1.447 30.378 31.823 0.003 0.000 0.784 105 V HN 0.483 nan 8.190 nan 0.000 0.467 106 G N 1.086 109.877 108.800 -0.015 0.000 2.953 106 G HA2 -0.166 3.796 3.960 0.003 0.000 0.421 106 G HA3 -0.166 3.796 3.960 0.003 0.000 0.421 106 G C -2.110 172.780 174.900 -0.016 0.000 1.531 106 G CA -0.220 44.869 45.100 -0.018 0.000 0.971 106 G HN 0.525 nan 8.290 nan 0.000 0.558 107 P HA 0.323 nan 4.420 nan 0.000 0.285 107 P C 0.540 177.845 177.300 0.009 0.000 1.282 107 P CA 0.766 63.857 63.100 -0.016 0.000 0.778 107 P CB 0.207 31.894 31.700 -0.023 0.000 1.222 108 D N -4.618 115.796 120.400 0.024 0.000 2.202 108 D HA -0.149 4.493 4.640 0.003 0.000 0.165 108 D C 0.165 176.517 176.300 0.088 0.000 1.170 108 D CA 1.333 55.367 54.000 0.057 0.000 1.110 108 D CB -1.346 39.484 40.800 0.051 0.000 1.160 108 D HN 0.338 nan 8.370 nan 0.000 0.496 109 M N 1.332 120.970 119.600 0.063 0.000 2.436 109 M HA 0.438 4.920 4.480 0.003 0.000 0.331 109 M C -0.624 175.696 176.300 0.033 0.000 1.135 109 M CA -0.783 54.566 55.300 0.082 0.000 0.987 109 M CB 1.915 34.561 32.600 0.076 0.000 1.687 109 M HN -0.206 nan 8.290 nan 0.000 0.445 110 V N 5.941 125.864 119.914 0.015 0.000 2.555 110 V HA 0.213 4.335 4.120 0.003 0.000 0.286 110 V C 0.026 176.128 176.094 0.014 0.000 1.044 110 V CA 0.105 62.363 62.300 -0.070 0.000 1.026 110 V CB 0.815 32.431 31.823 -0.345 0.000 0.981 110 V HN 0.680 nan 8.190 nan 0.000 0.480 111 I N 4.517 125.066 120.570 -0.036 0.000 2.355 111 I HA 0.465 4.637 4.170 0.003 0.000 0.288 111 I C 0.765 176.698 176.117 -0.307 0.000 0.999 111 I CA -0.181 61.056 61.300 -0.106 0.000 1.163 111 I CB 1.548 39.467 38.000 -0.136 0.000 1.316 111 I HN 0.702 nan 8.210 nan 0.000 0.454 112 G N 5.401 113.916 108.800 -0.474 0.000 2.348 112 G HA2 0.387 4.349 3.960 0.003 0.000 0.312 112 G HA3 0.387 4.349 3.960 0.003 0.000 0.312 112 G C -1.899 172.506 174.900 -0.825 0.000 1.126 112 G CA -0.188 44.181 45.100 -1.218 0.000 0.865 112 G HN 0.515 nan 8.290 nan 0.000 0.474 113 W N 1.535 122.309 121.300 -0.876 0.000 2.819 113 W HA 0.591 5.253 4.660 0.003 0.000 0.337 113 W C -0.306 176.005 176.519 -0.347 0.000 1.077 113 W CA -1.294 55.736 57.345 -0.527 0.000 1.226 113 W CB 2.185 31.471 29.460 -0.290 0.000 1.419 113 W HN 0.377 nan 8.180 nan 0.000 0.502 114 S N 3.356 118.854 115.700 -0.336 0.000 2.409 114 S HA 0.420 4.892 4.470 0.003 0.000 0.308 114 S C -0.452 173.887 174.600 -0.436 0.000 1.080 114 S CA -0.483 57.599 58.200 -0.197 0.000 1.081 114 S CB 0.159 63.348 63.200 -0.018 0.000 1.009 114 S HN 0.208 nan 8.310 nan 0.000 0.502 115 V N 2.716 122.436 119.914 -0.323 0.000 2.532 115 V HA 0.665 4.787 4.120 0.003 0.000 0.295 115 V C 1.107 177.055 176.094 -0.243 0.000 1.041 115 V CA -0.300 61.799 62.300 -0.335 0.000 0.926 115 V CB 1.777 33.459 31.823 -0.234 0.000 0.992 115 V HN 0.915 nan 8.190 nan 0.000 0.457 116 G N 2.812 111.464 108.800 -0.246 0.000 2.989 116 G HA2 0.314 4.276 3.960 0.003 0.000 0.221 116 G HA3 0.314 4.276 3.960 0.003 0.000 0.221 116 G C -0.221 174.228 174.900 -0.753 0.000 1.050 116 G CA 0.125 44.939 45.100 -0.477 0.000 0.913 116 G HN 0.448 nan 8.290 nan 0.000 0.587 117 F N -0.778 119.092 119.950 -0.134 0.000 2.588 117 F HA 0.455 4.984 4.527 0.003 0.000 0.314 117 F C -1.874 173.874 175.800 -0.087 0.000 1.069 117 F CA -2.296 55.644 58.000 -0.099 0.000 0.931 117 F CB 2.149 41.097 39.000 -0.087 0.000 1.260 117 F HN -0.242 nan 8.300 nan 0.000 0.465 118 P HA -0.162 nan 4.420 nan 0.000 0.216 118 P C 1.020 178.359 177.300 0.064 0.000 1.153 118 P CA 1.638 64.771 63.100 0.054 0.000 0.858 118 P CB 0.260 31.987 31.700 0.044 0.000 0.789 119 E N 0.004 120.250 120.200 0.077 0.000 2.147 119 E HA -0.226 4.126 4.350 0.003 0.000 0.199 119 E C 1.792 178.433 176.600 0.068 0.000 1.005 119 E CA 1.437 57.866 56.400 0.049 0.000 0.810 119 E CB -0.873 28.830 29.700 0.005 0.000 0.736 119 E HN 0.488 nan 8.360 nan 0.000 0.460 120 E N -0.346 119.895 120.200 0.068 0.000 2.285 120 E HA -0.061 4.291 4.350 0.003 0.000 0.194 120 E C 1.780 178.479 176.600 0.164 0.000 0.997 120 E CA 0.620 57.062 56.400 0.070 0.000 0.845 120 E CB 0.222 29.842 29.700 -0.135 0.000 0.782 120 E HN 0.097 nan 8.360 nan 0.000 0.491 121 V N 1.634 121.606 119.914 0.097 0.000 2.488 121 V HA -0.181 3.941 4.120 0.003 0.000 0.246 121 V C 1.567 177.720 176.094 0.098 0.000 1.046 121 V CA 1.473 63.827 62.300 0.089 0.000 1.053 121 V CB -0.321 31.510 31.823 0.014 0.000 0.679 121 V HN 0.175 nan 8.190 nan 0.000 0.458 122 D N 0.537 120.988 120.400 0.085 0.000 2.104 122 D HA -0.193 4.449 4.640 0.003 0.000 0.194 122 D C 2.161 178.525 176.300 0.106 0.000 0.994 122 D CA 1.563 55.610 54.000 0.078 0.000 0.830 122 D CB -0.147 40.689 40.800 0.059 0.000 0.959 122 D HN 0.555 nan 8.370 nan 0.000 0.452 123 E N 0.557 120.841 120.200 0.141 0.000 2.051 123 E HA -0.132 4.220 4.350 0.003 0.000 0.192 123 E C 2.336 179.018 176.600 0.137 0.000 0.991 123 E CA 0.292 56.782 56.400 0.150 0.000 0.799 123 E CB -0.258 29.579 29.700 0.229 0.000 0.748 123 E HN 0.217 nan 8.360 nan 0.000 0.449 124 L N 0.781 122.139 121.223 0.225 0.000 2.189 124 L HA -0.226 4.116 4.340 0.003 0.000 0.214 124 L C 1.975 178.979 176.870 0.223 0.000 1.097 124 L CA 1.345 56.291 54.840 0.177 0.000 0.764 124 L CB -0.029 42.209 42.059 0.299 0.000 0.900 124 L HN 0.028 nan 8.230 nan 0.000 0.436 125 S N -0.416 115.411 115.700 0.211 0.000 2.421 125 S HA -0.034 4.438 4.470 0.003 0.000 0.224 125 S C 1.667 176.399 174.600 0.221 0.000 1.035 125 S CA 0.607 58.987 58.200 0.300 0.000 0.953 125 S CB 0.055 63.357 63.200 0.171 0.000 0.810 125 S HN 0.420 nan 8.310 nan 0.000 0.497 126 K N 1.192 121.663 120.400 0.120 0.000 2.442 126 K HA 0.090 4.412 4.320 0.003 0.000 0.198 126 K C 1.405 178.016 176.600 0.019 0.000 1.044 126 K CA 0.842 57.166 56.287 0.062 0.000 0.948 126 K CB -0.193 32.333 32.500 0.042 0.000 0.762 126 K HN 0.413 nan 8.250 nan 0.000 0.472 127 M N -0.117 119.492 119.600 0.015 0.000 2.441 127 M HA 0.125 4.607 4.480 0.003 0.000 0.244 127 M C 0.872 177.082 176.300 -0.151 0.000 1.122 127 M CA 0.143 55.402 55.300 -0.068 0.000 1.041 127 M CB 0.275 32.813 32.600 -0.103 0.000 1.438 127 M HN 0.226 nan 8.290 nan 0.000 0.484 128 G N 1.820 110.524 108.800 -0.161 0.000 2.749 128 G HA2 -0.206 3.756 3.960 0.003 0.000 0.242 128 G HA3 -0.206 3.756 3.960 0.003 0.000 0.242 128 G C -3.008 171.230 174.900 -1.103 0.000 1.364 128 G CA -1.106 43.659 45.100 -0.557 0.000 0.888 128 G HN 0.162 nan 8.290 nan 0.000 0.566 129 P HA 0.350 nan 4.420 nan 0.000 0.277 129 P C -0.255 176.658 177.300 -0.644 0.000 1.271 129 P CA 0.025 62.240 63.100 -1.474 0.000 0.795 129 P CB 0.291 31.370 31.700 -1.035 0.000 1.101 130 D N -0.540 119.612 120.400 -0.414 0.000 3.071 130 D HA 0.147 4.789 4.640 0.003 0.000 0.259 130 D C 1.053 177.236 176.300 -0.196 0.000 1.331 130 D CA -0.346 53.452 54.000 -0.336 0.000 0.861 130 D CB -0.469 40.247 40.800 -0.140 0.000 1.059 130 D HN -0.076 nan 8.370 nan 0.000 0.486 131 M N 0.321 119.776 119.600 -0.242 0.000 4.854 131 M HA -0.146 4.336 4.480 0.003 0.000 0.317 131 M C 0.594 176.818 176.300 -0.127 0.000 1.008 131 M CA 1.142 56.333 55.300 -0.182 0.000 1.043 131 M CB -0.927 31.556 32.600 -0.196 0.000 1.152 131 M HN 0.098 nan 8.290 nan 0.000 0.767 132 V N 1.752 121.633 119.914 -0.056 0.000 2.555 132 V HA -0.001 4.121 4.120 0.003 0.000 0.286 132 V C 0.692 176.865 176.094 0.131 0.000 1.044 132 V CA -0.002 62.286 62.300 -0.021 0.000 1.026 132 V CB 0.752 32.577 31.823 0.004 0.000 0.981 132 V HN 0.398 nan 8.190 nan 0.000 0.480 133 D N 2.538 122.961 120.400 0.038 0.000 2.417 133 D HA 0.174 4.816 4.640 0.003 0.000 0.207 133 D C -0.268 176.128 176.300 0.161 0.000 1.075 133 D CA 0.727 54.805 54.000 0.129 0.000 0.851 133 D CB 0.718 41.561 40.800 0.071 0.000 0.976 133 D HN 0.702 nan 8.370 nan 0.000 0.505 134 Y N -0.251 120.031 120.300 -0.030 0.000 2.583 134 Y HA 0.379 4.931 4.550 0.003 0.000 0.330 134 Y C -1.976 173.899 175.900 -0.041 0.000 1.185 134 Y CA -1.784 56.235 58.100 -0.135 0.000 1.107 134 Y CB 0.172 38.433 38.460 -0.332 0.000 1.344 134 Y HN -0.170 nan 8.280 nan 0.000 0.463 135 I N 0.889 121.476 120.570 0.028 0.000 2.646 135 I HA 1.005 5.177 4.170 0.003 0.000 0.299 135 I C -0.029 176.208 176.117 0.199 0.000 1.036 135 I CA -1.268 60.033 61.300 0.002 0.000 1.074 135 I CB 2.505 40.504 38.000 -0.001 0.000 1.258 135 I HN 1.061 nan 8.210 nan 0.000 0.430 136 G N 4.302 113.242 108.800 0.233 0.000 2.320 136 G HA2 0.504 4.466 3.960 0.003 0.000 0.300 136 G HA3 0.504 4.466 3.960 0.003 0.000 0.300 136 G C -0.179 174.741 174.900 0.034 0.000 1.126 136 G CA -0.576 44.656 45.100 0.220 0.000 0.896 136 G HN 0.750 nan 8.290 nan 0.000 0.436 137 V N 2.656 122.554 119.914 -0.027 0.000 2.405 137 V HA 0.686 4.808 4.120 0.003 0.000 0.264 137 V C 1.227 177.228 176.094 -0.155 0.000 1.048 137 V CA -0.146 62.090 62.300 -0.107 0.000 0.966 137 V CB -0.158 31.594 31.823 -0.120 0.000 1.015 137 V HN 1.569 nan 8.190 nan 0.000 0.477 138 G N 5.274 113.956 108.800 -0.197 0.000 2.522 138 G HA2 -0.226 3.736 3.960 0.003 0.000 0.436 138 G HA3 -0.226 3.736 3.960 0.003 0.000 0.436 138 G C 0.136 174.923 174.900 -0.187 0.000 1.353 138 G CA 0.321 45.278 45.100 -0.239 0.000 0.917 138 G HN 1.384 nan 8.290 nan 0.000 0.527 139 T N 1.336 115.774 114.554 -0.193 0.000 2.801 139 T HA 0.511 4.863 4.350 0.003 0.000 0.306 139 T C 1.795 176.357 174.700 -0.230 0.000 1.020 139 T CA -0.327 61.679 62.100 -0.156 0.000 0.948 139 T CB 1.237 70.050 68.868 -0.092 0.000 0.962 139 T HN 0.506 nan 8.240 nan 0.000 0.465 140 L N 1.741 122.777 121.223 -0.312 0.000 2.012 140 L HA 0.042 4.384 4.340 0.003 0.000 0.210 140 L C 0.078 176.465 176.870 -0.804 0.000 1.073 140 L CA 1.609 56.066 54.840 -0.638 0.000 0.748 140 L CB -0.169 41.420 42.059 -0.783 0.000 0.891 140 L HN 0.480 nan 8.230 nan 0.000 0.431 141 F N -1.925 118.003 119.950 -0.037 0.000 2.577 141 F HA 0.471 5.000 4.527 0.003 0.000 0.318 141 F C -2.182 173.621 175.800 0.006 0.000 1.065 141 F CA -3.062 54.938 58.000 -0.000 0.000 0.929 141 F CB 0.202 39.215 39.000 0.021 0.000 1.237 141 F HN -0.357 nan 8.300 nan 0.000 0.468 142 P HA 0.196 nan 4.420 nan 0.000 0.269 142 P C -0.362 177.011 177.300 0.122 0.000 1.209 142 P CA 0.070 63.247 63.100 0.128 0.000 0.776 142 P CB 0.870 32.642 31.700 0.120 0.000 0.876 155 G N 1.700 110.295 108.800 -0.342 0.000 2.740 155 G HA2 -0.330 3.632 3.960 0.003 0.000 0.250 155 G HA3 -0.330 3.632 3.960 0.003 0.000 0.250 155 G C 0.528 175.214 174.900 -0.357 0.000 1.358 155 G CA 1.424 46.257 45.100 -0.445 0.000 0.897 155 G HN 1.134 nan 8.290 nan 0.000 0.567 156 T N -1.784 112.610 114.554 -0.268 0.000 2.759 156 T HA 0.046 4.398 4.350 0.003 0.000 0.269 156 T C 2.722 177.321 174.700 -0.168 0.000 1.042 156 T CA 3.024 65.009 62.100 -0.191 0.000 1.140 156 T CB -0.686 68.114 68.868 -0.113 0.000 0.864 156 T HN 2.067 nan 8.240 nan 0.000 0.455 157 A N 2.084 124.838 122.820 -0.110 0.000 1.892 157 A HA 0.115 4.437 4.320 0.003 0.000 0.218 157 A C 2.767 180.276 177.584 -0.125 0.000 1.188 157 A CA 1.962 53.940 52.037 -0.099 0.000 0.631 157 A CB -1.643 17.382 19.000 0.043 0.000 0.822 157 A HN 0.645 nan 8.150 nan 0.000 0.447 158 G N -1.215 107.497 108.800 -0.147 0.000 2.448 158 G HA2 0.132 4.094 3.960 0.003 0.000 0.218 158 G HA3 0.132 4.094 3.960 0.003 0.000 0.218 158 G C 1.637 176.416 174.900 -0.201 0.000 1.135 158 G CA 1.247 46.240 45.100 -0.178 0.000 0.784 158 G HN 0.788 nan 8.290 nan 0.000 0.543 159 A N 0.975 123.670 122.820 -0.208 0.000 1.873 159 A HA 0.080 4.402 4.320 0.003 0.000 0.215 159 A C 2.339 179.834 177.584 -0.147 0.000 1.186 159 A CA 1.116 53.040 52.037 -0.188 0.000 0.616 159 A CB -0.380 18.503 19.000 -0.194 0.000 0.823 159 A HN 0.326 nan 8.150 nan 0.000 0.442 160 I N -0.641 119.842 120.570 -0.146 0.000 2.151 160 I HA -0.341 3.831 4.170 0.003 0.000 0.243 160 I C 2.743 178.802 176.117 -0.096 0.000 1.080 160 I CA 1.700 62.927 61.300 -0.122 0.000 1.339 160 I CB -0.314 37.596 38.000 -0.150 0.000 1.039 160 I HN 0.292 nan 8.210 nan 0.000 0.409 161 R N -0.117 120.325 120.500 -0.097 0.000 2.139 161 R HA -0.160 4.182 4.340 0.003 0.000 0.243 161 R C 2.214 178.476 176.300 -0.064 0.000 1.145 161 R CA 1.309 57.368 56.100 -0.069 0.000 0.976 161 R CB -0.325 29.941 30.300 -0.057 0.000 0.866 161 R HN 0.277 nan 8.270 nan 0.000 0.449 162 V N 1.060 120.921 119.914 -0.088 0.000 2.273 162 V HA -0.191 3.931 4.120 0.003 0.000 0.242 162 V C 2.251 178.299 176.094 -0.076 0.000 1.035 162 V CA 1.467 63.718 62.300 -0.083 0.000 1.013 162 V CB -0.339 31.417 31.823 -0.112 0.000 0.652 162 V HN 0.274 nan 8.190 nan 0.000 0.452 163 L N 0.026 121.200 121.223 -0.081 0.000 2.137 163 L HA -0.267 4.075 4.340 0.003 0.000 0.213 163 L C 2.276 179.111 176.870 -0.060 0.000 1.085 163 L CA 1.675 56.472 54.840 -0.071 0.000 0.760 163 L CB -0.798 41.223 42.059 -0.063 0.000 0.893 163 L HN 0.375 nan 8.230 nan 0.000 0.434 164 D N -0.033 120.335 120.400 -0.053 0.000 2.144 164 D HA -0.108 4.534 4.640 0.003 0.000 0.200 164 D C 2.230 178.505 176.300 -0.041 0.000 0.978 164 D CA 1.430 55.405 54.000 -0.042 0.000 0.833 164 D CB 0.045 40.822 40.800 -0.037 0.000 0.961 164 D HN 0.310 nan 8.370 nan 0.000 0.470 165 A N 0.286 123.081 122.820 -0.042 0.000 1.968 165 A HA -0.030 4.292 4.320 0.003 0.000 0.217 165 A C 2.207 179.757 177.584 -0.057 0.000 1.169 165 A CA 0.482 52.498 52.037 -0.035 0.000 0.638 165 A CB -0.583 18.404 19.000 -0.021 0.000 0.812 165 A HN 0.224 nan 8.150 nan 0.000 0.446 166 L N -1.107 120.068 121.223 -0.081 0.000 2.549 166 L HA -0.111 4.230 4.340 0.003 0.000 0.229 166 L C 2.306 179.102 176.870 -0.122 0.000 1.158 166 L CA 1.224 55.985 54.840 -0.132 0.000 0.842 166 L CB -0.084 41.888 42.059 -0.145 0.000 0.952 166 L HN 0.448 nan 8.230 nan 0.000 0.452 167 E N -0.235 119.920 120.200 -0.075 0.000 2.228 167 E HA -0.073 4.279 4.350 0.003 0.000 0.197 167 E C 2.118 178.696 176.600 -0.035 0.000 0.909 167 E CA 0.156 56.524 56.400 -0.053 0.000 0.911 167 E CB 0.127 29.802 29.700 -0.041 0.000 0.887 167 E HN 0.116 nan 8.360 nan 0.000 0.481 168 R N 0.359 120.841 120.500 -0.031 0.000 2.159 168 R HA -0.063 4.279 4.340 0.003 0.000 0.237 168 R C 0.749 177.044 176.300 -0.007 0.000 1.131 168 R CA 1.770 57.860 56.100 -0.017 0.000 0.982 168 R CB -0.197 30.095 30.300 -0.014 0.000 0.868 168 R HN 0.068 nan 8.270 nan 0.000 0.453 169 N N 0.441 119.129 118.700 -0.020 0.000 2.280 169 N HA -0.038 4.704 4.740 0.003 0.000 0.192 169 N C -0.629 174.880 175.510 -0.002 0.000 1.109 169 N CA 0.052 53.098 53.050 -0.006 0.000 0.855 169 N CB 0.287 38.761 38.487 -0.022 0.000 0.974 169 N HN 0.195 nan 8.380 nan 0.000 0.482 170 N N 0.966 119.656 118.700 -0.016 0.000 2.666 170 N HA -0.249 4.492 4.740 0.003 0.000 0.274 170 N C -0.793 174.683 175.510 -0.057 0.000 1.043 170 N CA 0.565 53.623 53.050 0.014 0.000 0.782 170 N CB -0.878 37.667 38.487 0.097 0.000 0.912 170 N HN 0.285 nan 8.380 nan 0.000 0.556 171 A N 3.160 125.773 122.820 -0.345 0.000 3.258 171 A HA 0.135 4.457 4.320 0.003 0.000 0.275 171 A C 1.571 178.651 177.584 -0.840 0.000 1.452 171 A CA 0.098 51.506 52.037 -1.049 0.000 1.120 171 A CB -0.568 17.755 19.000 -1.128 0.000 1.107 171 A HN 0.730 nan 8.150 nan 0.000 0.651 172 H N -1.064 117.850 119.070 -0.260 0.000 2.472 172 H HA -0.272 4.286 4.556 0.003 0.000 0.296 172 H C 1.416 176.735 175.328 -0.016 0.000 1.120 172 H CA 2.042 58.051 56.048 -0.065 0.000 1.250 172 H CB -0.489 29.321 29.762 0.080 0.000 1.366 172 H HN 0.914 nan 8.280 nan 0.000 0.524 173 W N 1.060 122.063 121.300 -0.495 0.000 2.863 173 W HA 0.293 4.955 4.660 0.003 0.000 0.258 173 W C 0.361 176.809 176.519 -0.119 0.000 1.298 173 W CA -0.638 56.528 57.345 -0.298 0.000 1.451 173 W CB -0.585 28.623 29.460 -0.420 0.000 1.107 173 W HN 0.167 nan 8.180 nan 0.000 0.641 174 C N 5.478 124.420 119.300 -0.597 0.000 2.239 174 C HA 0.510 4.971 4.460 0.003 0.000 0.325 174 C C 0.759 175.630 174.990 -0.200 0.000 1.231 174 C CA -1.201 57.598 59.018 -0.366 0.000 1.652 174 C CB -0.559 26.820 27.740 -0.601 0.000 2.284 174 C HN 0.180 nan 8.230 nan 0.000 0.499 175 R N 3.346 123.783 120.500 -0.104 0.000 2.580 175 R HA 0.619 4.961 4.340 0.003 0.000 0.267 175 R C 0.192 176.385 176.300 -0.179 0.000 1.125 175 R CA -0.087 55.912 56.100 -0.168 0.000 1.188 175 R CB 0.485 30.603 30.300 -0.303 0.000 1.155 175 R HN 0.847 nan 8.270 nan 0.000 0.586 176 T N -2.576 111.860 114.554 -0.197 0.000 2.916 176 T HA 0.551 4.903 4.350 0.003 0.000 0.298 176 T C -0.239 174.403 174.700 -0.097 0.000 1.031 176 T CA -0.948 61.091 62.100 -0.102 0.000 0.993 176 T CB 1.520 70.345 68.868 -0.071 0.000 1.045 176 T HN 0.402 nan 8.240 nan 0.000 0.454 177 V N -0.527 119.389 119.914 0.005 0.000 2.735 177 V HA 0.993 5.115 4.120 0.003 0.000 0.310 177 V C 0.436 176.548 176.094 0.030 0.000 1.061 177 V CA -0.879 61.451 62.300 0.050 0.000 0.913 177 V CB 1.434 33.363 31.823 0.176 0.000 1.005 177 V HN 1.286 nan 8.190 nan 0.000 0.428 178 G N 2.553 111.350 108.800 -0.005 0.000 2.415 178 G HA2 0.663 4.625 3.960 0.003 0.000 0.269 178 G HA3 0.663 4.625 3.960 0.003 0.000 0.269 178 G C -0.942 173.924 174.900 -0.056 0.000 1.209 178 G CA -0.497 44.574 45.100 -0.049 0.000 0.835 178 G HN 1.081 nan 8.290 nan 0.000 0.534 179 I N 0.141 120.660 120.570 -0.086 0.000 2.827 179 I HA 0.649 4.821 4.170 0.003 0.000 0.298 179 I C -0.142 175.916 176.117 -0.098 0.000 1.235 179 I CA -0.276 60.965 61.300 -0.100 0.000 1.021 179 I CB 2.193 40.124 38.000 -0.115 0.000 1.259 179 I HN 1.178 nan 8.210 nan 0.000 0.427 180 G N 4.319 113.073 108.800 -0.077 0.000 2.768 180 G HA2 0.387 4.349 3.960 0.003 0.000 0.666 180 G HA3 0.387 4.349 3.960 0.003 0.000 0.666 180 G C 0.343 175.280 174.900 0.062 0.000 1.162 180 G CA -0.357 44.721 45.100 -0.036 0.000 1.226 180 G HN 1.821 nan 8.290 nan 0.000 0.535 181 G N -0.671 108.149 108.800 0.033 0.000 2.182 181 G HA2 0.017 3.979 3.960 0.003 0.000 0.248 181 G HA3 0.017 3.979 3.960 0.003 0.000 0.248 181 G C 0.294 175.233 174.900 0.065 0.000 1.042 181 G CA 0.408 45.581 45.100 0.121 0.000 0.775 181 G HN 1.561 nan 8.290 nan 0.000 0.501 182 L N 1.864 122.991 121.223 -0.160 0.000 2.281 182 L HA 0.603 4.945 4.340 0.003 0.000 0.285 182 L C 0.656 177.220 176.870 -0.510 0.000 1.074 182 L CA -0.424 54.314 54.840 -0.170 0.000 0.817 182 L CB 0.531 42.529 42.059 -0.102 0.000 1.168 182 L HN 0.345 nan 8.230 nan 0.000 0.434 183 H N 3.624 122.659 119.070 -0.057 0.000 2.931 183 H HA 0.342 4.899 4.556 0.003 0.000 0.331 183 H C -1.918 173.360 175.328 -0.082 0.000 1.273 183 H CA -1.576 54.431 56.048 -0.069 0.000 1.171 183 H CB 1.194 30.907 29.762 -0.082 0.000 1.898 183 H HN 0.186 nan 8.280 nan 0.000 0.562 184 P HA -0.122 nan 4.420 nan 0.000 0.220 184 P C 0.559 177.841 177.300 -0.031 0.000 1.148 184 P CA 1.553 64.652 63.100 -0.001 0.000 0.803 184 P CB -0.038 31.666 31.700 0.007 0.000 0.782 185 D N -1.393 118.992 120.400 -0.025 0.000 2.352 185 D HA -0.081 4.561 4.640 0.003 0.000 0.232 185 D C 0.809 177.044 176.300 -0.108 0.000 1.055 185 D CA 0.334 54.296 54.000 -0.064 0.000 0.891 185 D CB -0.878 39.872 40.800 -0.084 0.000 0.897 185 D HN 0.201 nan 8.370 nan 0.000 0.529 186 N N -0.808 117.817 118.700 -0.125 0.000 1.903 186 N HA -0.034 4.707 4.740 0.003 0.000 0.220 186 N C 0.565 175.986 175.510 -0.148 0.000 1.427 186 N CA -0.301 52.644 53.050 -0.175 0.000 0.697 186 N CB -1.112 37.181 38.487 -0.323 0.000 1.097 186 N HN 0.248 nan 8.380 nan 0.000 0.564 187 I N 1.713 122.194 120.570 -0.149 0.000 2.286 187 I HA -0.173 3.999 4.170 0.003 0.000 0.245 187 I C 2.100 178.035 176.117 -0.304 0.000 1.104 187 I CA 1.500 62.706 61.300 -0.157 0.000 1.397 187 I CB 0.085 38.016 38.000 -0.115 0.000 1.072 187 I HN 0.258 nan 8.210 nan 0.000 0.417 188 E N 0.840 120.770 120.200 -0.449 0.000 2.106 188 E HA -0.287 4.065 4.350 0.003 0.000 0.192 188 E C 2.174 178.248 176.600 -0.877 0.000 0.984 188 E CA 0.921 56.835 56.400 -0.810 0.000 0.806 188 E CB -0.475 28.705 29.700 -0.865 0.000 0.750 188 E HN 0.459 nan 8.360 nan 0.000 0.458 189 R N 1.530 121.630 120.500 -0.667 0.000 2.096 189 R HA -0.105 4.237 4.340 0.003 0.000 0.235 189 R C 2.204 178.437 176.300 -0.111 0.000 1.127 189 R CA 1.074 57.037 56.100 -0.229 0.000 0.968 189 R CB -0.153 30.122 30.300 -0.042 0.000 0.861 189 R HN 0.068 nan 8.270 nan 0.000 0.440 190 V N 1.027 120.863 119.914 -0.129 0.000 2.307 190 V HA -0.210 3.912 4.120 0.003 0.000 0.245 190 V C 2.239 178.254 176.094 -0.132 0.000 1.045 190 V CA 1.238 63.497 62.300 -0.068 0.000 1.024 190 V CB -0.395 31.432 31.823 0.006 0.000 0.651 190 V HN 0.280 nan 8.190 nan 0.000 0.449 191 L N -0.815 120.270 121.223 -0.230 0.000 2.042 191 L HA -0.213 4.129 4.340 0.003 0.000 0.210 191 L C 2.216 179.015 176.870 -0.118 0.000 1.076 191 L CA 2.083 56.787 54.840 -0.227 0.000 0.749 191 L CB -1.200 40.583 42.059 -0.459 0.000 0.893 191 L HN 0.517 nan 8.230 nan 0.000 0.432 192 Y N 0.454 120.550 120.300 -0.340 0.000 2.184 192 Y HA -0.266 4.286 4.550 0.003 0.000 0.290 192 Y C 2.418 178.272 175.900 -0.077 0.000 1.129 192 Y CA 1.558 59.600 58.100 -0.098 0.000 1.144 192 Y CB 0.237 38.692 38.460 -0.009 0.000 0.995 192 Y HN 0.447 nan 8.280 nan 0.000 0.513 193 Q N -1.616 118.015 119.800 -0.281 0.000 2.319 193 Q HA 0.145 4.487 4.340 0.003 0.000 0.209 193 Q C 0.390 176.223 176.000 -0.278 0.000 0.884 193 Q CA 0.079 55.627 55.803 -0.425 0.000 0.938 193 Q CB -0.094 28.386 28.738 -0.430 0.000 1.098 193 Q HN 0.261 nan 8.270 nan 0.000 0.517 194 C N 3.334 122.528 119.300 -0.176 0.000 2.756 194 C HA 0.418 4.880 4.460 0.003 0.000 0.504 194 C C 0.371 175.304 174.990 -0.094 0.000 1.028 194 C CA -0.891 58.045 59.018 -0.136 0.000 1.167 194 C CB -1.714 25.960 27.740 -0.111 0.000 1.444 194 C HN 0.379 nan 8.230 nan 0.000 0.577 195 V N 0.488 120.341 119.914 -0.101 0.000 2.914 195 V HA 0.722 4.844 4.120 0.003 0.000 0.314 195 V C 0.119 176.231 176.094 0.030 0.000 1.084 195 V CA -0.557 61.732 62.300 -0.018 0.000 0.963 195 V CB 1.584 33.413 31.823 0.009 0.000 1.025 195 V HN 0.373 nan 8.190 nan 0.000 0.432 196 S N 1.710 117.444 115.700 0.055 0.000 2.576 196 S HA 0.130 4.602 4.470 0.003 0.000 0.272 196 S C 1.347 176.021 174.600 0.123 0.000 1.352 196 S CA 0.505 58.733 58.200 0.046 0.000 1.021 196 S CB 0.969 64.180 63.200 0.018 0.000 0.887 196 S HN 0.993 nan 8.310 nan 0.000 0.542 197 S N 1.814 117.547 115.700 0.054 0.000 2.481 197 S HA -0.059 4.413 4.470 0.003 0.000 0.231 197 S C 1.247 175.764 174.600 -0.139 0.000 0.996 197 S CA 0.990 59.205 58.200 0.025 0.000 0.942 197 S CB -0.507 62.682 63.200 -0.018 0.000 0.768 197 S HN 0.870 nan 8.310 nan 0.000 0.520 198 N N 0.305 118.952 118.700 -0.088 0.000 2.276 198 N HA 0.237 4.979 4.740 0.003 0.000 0.212 198 N C 0.993 176.448 175.510 -0.092 0.000 1.127 198 N CA 0.637 53.612 53.050 -0.126 0.000 0.834 198 N CB -0.294 38.147 38.487 -0.078 0.000 1.014 198 N HN 0.196 nan 8.380 nan 0.000 0.491 199 G N 0.630 109.420 108.800 -0.017 0.000 2.270 199 G HA2 -0.431 3.531 3.960 0.003 0.000 0.268 199 G HA3 -0.431 3.531 3.960 0.003 0.000 0.268 199 G C 1.015 175.959 174.900 0.074 0.000 0.982 199 G CA 0.801 45.962 45.100 0.102 0.000 0.628 199 G HN 0.486 nan 8.290 nan 0.000 0.544 200 K N -0.204 120.214 120.400 0.030 0.000 2.432 200 K HA 0.082 4.404 4.320 0.003 0.000 0.196 200 K C 1.201 177.818 176.600 0.028 0.000 1.038 200 K CA 0.498 56.799 56.287 0.023 0.000 0.986 200 K CB 0.180 32.683 32.500 0.005 0.000 0.782 200 K HN 0.426 nan 8.250 nan 0.000 0.485 201 R N 0.636 121.155 120.500 0.031 0.000 2.522 201 R HA 0.127 4.469 4.340 0.003 0.000 0.283 201 R C -1.069 175.245 176.300 0.023 0.000 1.074 201 R CA -0.221 55.891 56.100 0.019 0.000 0.925 201 R CB 1.644 31.939 30.300 -0.009 0.000 1.205 201 R HN 0.028 nan 8.270 nan 0.000 0.436 202 S N 3.962 119.677 115.700 0.027 0.000 2.837 202 S HA 0.543 5.015 4.470 0.003 0.000 0.314 202 S C -0.131 174.473 174.600 0.005 0.000 1.098 202 S CA -0.946 57.266 58.200 0.020 0.000 0.903 202 S CB 0.767 63.998 63.200 0.052 0.000 1.310 202 S HN 0.468 nan 8.310 nan 0.000 0.581 203 L N 1.398 122.623 121.223 0.003 0.000 2.410 203 L HA 0.251 4.593 4.340 0.003 0.000 0.273 203 L C 0.272 177.155 176.870 0.021 0.000 1.152 203 L CA -0.114 54.723 54.840 -0.005 0.000 0.855 203 L CB 0.210 42.260 42.059 -0.014 0.000 1.129 203 L HN 0.762 nan 8.230 nan 0.000 0.463 204 D N 1.464 121.868 120.400 0.007 0.000 2.317 204 D HA 0.130 4.772 4.640 0.003 0.000 0.211 204 D C 0.784 177.142 176.300 0.097 0.000 0.966 204 D CA 0.739 54.767 54.000 0.046 0.000 0.876 204 D CB 0.441 41.243 40.800 0.004 0.000 0.927 204 D HN 0.721 nan 8.370 nan 0.000 0.519 205 G N -0.697 108.149 108.800 0.077 0.000 2.430 205 G HA2 0.476 4.438 3.960 0.003 0.000 0.300 205 G HA3 0.476 4.438 3.960 0.003 0.000 0.300 205 G C -1.841 173.106 174.900 0.079 0.000 1.330 205 G CA -0.855 44.308 45.100 0.106 0.000 0.813 205 G HN 0.009 nan 8.290 nan 0.000 0.487 206 I N -0.121 120.497 120.570 0.081 0.000 2.465 206 I HA 0.365 4.537 4.170 0.003 0.000 0.291 206 I C -0.513 175.626 176.117 0.037 0.000 1.014 206 I CA -0.645 60.675 61.300 0.034 0.000 1.093 206 I CB 2.186 40.187 38.000 0.001 0.000 1.267 206 I HN 0.447 nan 8.210 nan 0.000 0.431 207 C N 6.811 126.092 119.300 -0.030 0.000 2.246 207 C HA 0.442 4.904 4.460 0.003 0.000 0.329 207 C C 0.373 175.281 174.990 -0.138 0.000 1.221 207 C CA -0.708 58.235 59.018 -0.124 0.000 1.697 207 C CB -0.094 27.496 27.740 -0.249 0.000 2.312 207 C HN 0.472 nan 8.230 nan 0.000 0.509 208 V N 4.028 123.870 119.914 -0.120 0.000 2.532 208 V HA 0.836 4.958 4.120 0.003 0.000 0.295 208 V C -0.096 175.918 176.094 -0.132 0.000 1.041 208 V CA -0.191 62.025 62.300 -0.141 0.000 0.926 208 V CB 1.370 33.128 31.823 -0.108 0.000 0.992 208 V HN 0.606 nan 8.190 nan 0.000 0.457 209 V N 2.446 122.280 119.914 -0.134 0.000 4.213 209 V HA 0.079 4.201 4.120 0.003 0.000 0.179 209 V C 2.245 178.308 176.094 -0.052 0.000 1.148 209 V CA 1.062 63.305 62.300 -0.094 0.000 1.346 209 V CB 0.011 31.778 31.823 -0.094 0.000 1.703 209 V HN 0.970 nan 8.190 nan 0.000 0.525 210 S N 0.188 115.875 115.700 -0.023 0.000 2.537 210 S HA -0.192 4.280 4.470 0.003 0.000 0.240 210 S C 1.197 175.839 174.600 0.070 0.000 0.981 210 S CA 1.847 60.072 58.200 0.041 0.000 0.948 210 S CB -0.432 62.829 63.200 0.102 0.000 0.759 210 S HN 0.650 nan 8.310 nan 0.000 0.531 211 D N 0.569 120.988 120.400 0.032 0.000 2.327 211 D HA 0.269 4.911 4.640 0.003 0.000 0.205 211 D C 1.502 177.815 176.300 0.022 0.000 0.989 211 D CA 0.538 54.576 54.000 0.063 0.000 0.873 211 D CB 0.099 40.920 40.800 0.034 0.000 0.955 211 D HN 0.466 nan 8.370 nan 0.000 0.515 212 I N -0.416 120.151 120.570 -0.005 0.000 3.443 212 I HA -0.034 4.138 4.170 0.003 0.000 0.277 212 I C 1.572 177.684 176.117 -0.008 0.000 1.169 212 I CA -0.100 61.194 61.300 -0.010 0.000 1.419 212 I CB 0.314 38.301 38.000 -0.023 0.000 1.331 212 I HN -0.051 nan 8.210 nan 0.000 0.458 213 I N 1.919 122.483 120.570 -0.011 0.000 2.127 213 I HA -0.245 3.926 4.170 0.003 0.000 0.241 213 I C 2.579 178.697 176.117 0.001 0.000 1.075 213 I CA 1.916 63.211 61.300 -0.008 0.000 1.334 213 I CB -1.329 36.663 38.000 -0.013 0.000 1.040 213 I HN 0.150 nan 8.210 nan 0.000 0.405 214 A N -0.190 122.635 122.820 0.007 0.000 2.238 214 A HA 0.028 4.349 4.320 0.003 0.000 0.208 214 A C 1.387 178.976 177.584 0.009 0.000 1.177 214 A CA 0.176 52.219 52.037 0.010 0.000 0.804 214 A CB -0.441 18.567 19.000 0.015 0.000 0.823 214 A HN 0.334 nan 8.150 nan 0.000 0.482 215 S N -0.383 115.323 115.700 0.009 0.000 2.533 215 S HA 0.308 4.780 4.470 0.003 0.000 0.282 215 S C 1.052 175.655 174.600 0.005 0.000 1.304 215 S CA -0.486 57.718 58.200 0.007 0.000 1.063 215 S CB 0.188 63.392 63.200 0.006 0.000 0.881 215 S HN 0.383 nan 8.310 nan 0.000 0.493 216 L N 2.964 124.189 121.223 0.003 0.000 2.291 216 L HA 0.155 4.497 4.340 0.003 0.000 0.214 216 L C 0.772 177.644 176.870 0.005 0.000 1.120 216 L CA 0.738 55.581 54.840 0.004 0.000 0.799 216 L CB -0.025 42.034 42.059 0.001 0.000 0.925 216 L HN 0.576 nan 8.230 nan 0.000 0.446 217 D N -0.649 119.753 120.400 0.003 0.000 2.400 217 D HA 0.296 4.938 4.640 0.003 0.000 0.272 217 D C 0.788 177.090 176.300 0.002 0.000 1.220 217 D CA -0.008 53.994 54.000 0.004 0.000 0.897 217 D CB 1.286 42.088 40.800 0.003 0.000 1.134 217 D HN 0.017 nan 8.370 nan 0.000 0.507 218 A N 2.364 125.185 122.820 0.000 0.000 2.019 218 A HA 0.053 4.375 4.320 0.003 0.000 0.219 218 A C 2.132 179.712 177.584 -0.008 0.000 1.164 218 A CA 1.653 53.686 52.037 -0.005 0.000 0.644 218 A CB -0.256 18.738 19.000 -0.010 0.000 0.805 218 A HN 0.536 nan 8.150 nan 0.000 0.449 219 A N -0.066 122.752 122.820 -0.005 0.000 1.902 219 A HA -0.167 4.155 4.320 0.003 0.000 0.217 219 A C 2.133 179.716 177.584 -0.001 0.000 1.181 219 A CA 1.967 54.002 52.037 -0.004 0.000 0.623 219 A CB -0.412 18.589 19.000 0.002 0.000 0.818 219 A HN 0.555 nan 8.150 nan 0.000 0.443 220 K N -0.429 119.972 120.400 0.001 0.000 2.001 220 K HA -0.086 4.236 4.320 0.003 0.000 0.208 220 K C 2.239 178.840 176.600 0.002 0.000 1.048 220 K CA 1.472 57.760 56.287 0.002 0.000 0.932 220 K CB -0.264 32.237 32.500 0.002 0.000 0.715 220 K HN 0.366 nan 8.250 nan 0.000 0.437 221 S N 0.197 115.898 115.700 0.002 0.000 2.402 221 S HA -0.136 4.336 4.470 0.003 0.000 0.233 221 S C 1.743 176.343 174.600 0.000 0.000 1.030 221 S CA 1.861 60.063 58.200 0.003 0.000 1.003 221 S CB -0.294 62.909 63.200 0.006 0.000 0.813 221 S HN 0.472 nan 8.310 nan 0.000 0.477 222 T N 1.524 116.075 114.554 -0.004 0.000 2.851 222 T HA 0.043 4.395 4.350 0.003 0.000 0.262 222 T C 1.767 176.465 174.700 -0.002 0.000 1.043 222 T CA 0.787 62.883 62.100 -0.007 0.000 1.140 222 T CB -0.094 68.764 68.868 -0.015 0.000 0.872 222 T HN 0.364 nan 8.240 nan 0.000 0.446 223 K N 0.795 121.195 120.400 0.000 0.000 2.103 223 K HA -0.011 4.311 4.320 0.003 0.000 0.207 223 K C 2.129 178.733 176.600 0.007 0.000 1.048 223 K CA 1.131 57.420 56.287 0.004 0.000 0.930 223 K CB -0.313 32.190 32.500 0.005 0.000 0.716 223 K HN 0.320 nan 8.250 nan 0.000 0.444 224 I N 0.966 121.539 120.570 0.006 0.000 2.142 224 I HA -0.304 3.868 4.170 0.003 0.000 0.240 224 I C 2.093 178.215 176.117 0.008 0.000 1.078 224 I CA 1.336 62.640 61.300 0.007 0.000 1.343 224 I CB -0.217 37.787 38.000 0.006 0.000 1.046 224 I HN 0.138 nan 8.210 nan 0.000 0.405 225 L N -0.229 120.996 121.223 0.004 0.000 2.201 225 L HA -0.163 4.178 4.340 0.003 0.000 0.212 225 L C 2.686 179.562 176.870 0.010 0.000 1.105 225 L CA 0.680 55.521 54.840 0.001 0.000 0.775 225 L CB -0.594 41.460 42.059 -0.007 0.000 0.913 225 L HN 0.208 nan 8.230 nan 0.000 0.440 226 R N 0.581 121.088 120.500 0.012 0.000 2.066 226 R HA -0.057 4.285 4.340 0.003 0.000 0.232 226 R C 2.304 178.620 176.300 0.027 0.000 1.131 226 R CA 1.415 57.526 56.100 0.018 0.000 0.955 226 R CB -1.220 29.087 30.300 0.012 0.000 0.851 226 R HN 0.370 nan 8.270 nan 0.000 0.432 227 G N 0.941 109.755 108.800 0.023 0.000 2.503 227 G HA2 -0.246 3.716 3.960 0.003 0.000 0.221 227 G HA3 -0.246 3.716 3.960 0.003 0.000 0.221 227 G C 1.322 176.251 174.900 0.047 0.000 1.131 227 G CA 0.691 45.808 45.100 0.028 0.000 0.756 227 G HN 0.191 nan 8.290 nan 0.000 0.572 228 L N 0.240 121.492 121.223 0.049 0.000 2.072 228 L HA 0.205 4.547 4.340 0.003 0.000 0.205 228 L C 2.767 179.715 176.870 0.130 0.000 1.079 228 L CA 0.864 55.748 54.840 0.074 0.000 0.752 228 L CB -0.462 41.607 42.059 0.017 0.000 0.906 228 L HN 0.205 nan 8.230 nan 0.000 0.436 229 I N 0.059 120.683 120.570 0.090 0.000 2.439 229 I HA -0.209 3.963 4.170 0.003 0.000 0.251 229 I C 1.063 177.264 176.117 0.139 0.000 1.139 229 I CA 1.178 62.546 61.300 0.114 0.000 1.438 229 I CB -0.227 37.811 38.000 0.063 0.000 1.085 229 I HN 0.388 nan 8.210 nan 0.000 0.427 230 D N -0.282 120.170 120.400 0.086 0.000 2.402 230 D HA 0.048 4.690 4.640 0.003 0.000 0.216 230 D C 0.666 176.972 176.300 0.011 0.000 1.128 230 D CA -0.272 53.757 54.000 0.049 0.000 0.833 230 D CB -0.052 40.766 40.800 0.030 0.000 0.971 230 D HN 0.064 nan 8.370 nan 0.000 0.503 231 K N 0.013 120.427 120.400 0.023 0.000 2.132 231 K HA 0.320 4.642 4.320 0.003 0.000 0.240 231 K C 0.512 176.944 176.600 -0.279 0.000 1.036 231 K CA 0.283 56.536 56.287 -0.056 0.000 0.888 231 K CB 0.612 33.128 32.500 0.027 0.000 1.071 231 K HN 0.082 nan 8.250 nan 0.000 0.502 232 T N -2.295 112.021 114.554 -0.398 0.000 3.130 232 T HA 0.213 4.565 4.350 0.003 0.000 0.288 232 T C -0.853 173.478 174.700 -0.615 0.000 0.936 232 T CA -0.589 61.121 62.100 -0.649 0.000 0.897 232 T CB 0.189 68.873 68.868 -0.307 0.000 1.178 232 T HN 0.399 nan 8.240 nan 0.000 0.543 233 D N 1.780 121.954 120.400 -0.377 0.000 2.425 233 D HA 0.233 4.875 4.640 0.003 0.000 0.240 233 D C -1.564 174.799 176.300 0.105 0.000 1.080 233 D CA -0.452 53.465 54.000 -0.138 0.000 0.836 233 D CB 1.563 42.320 40.800 -0.071 0.000 1.125 233 D HN 0.131 nan 8.370 nan 0.000 0.525 234 Y N 2.874 123.173 120.300 -0.002 0.000 2.804 234 Y HA 0.132 4.684 4.550 0.003 0.000 0.330 234 Y C 0.042 175.915 175.900 -0.046 0.000 1.092 234 Y CA -0.991 57.131 58.100 0.037 0.000 1.315 234 Y CB 0.291 38.688 38.460 -0.104 0.000 1.188 234 Y HN -0.015 nan 8.280 nan 0.000 0.512 235 K N 7.000 127.388 120.400 -0.021 0.000 2.121 235 K HA -0.001 4.320 4.320 0.003 0.000 0.235 235 K C 0.599 176.988 176.600 -0.351 0.000 1.200 235 K CA 0.057 56.204 56.287 -0.233 0.000 1.115 235 K CB -0.851 31.578 32.500 -0.118 0.000 1.474 235 K HN 0.739 nan 8.250 nan 0.000 0.295 236 F N -0.338 119.234 119.950 -0.630 0.000 2.615 236 F HA 0.108 4.637 4.527 0.003 0.000 0.297 236 F C 0.571 176.212 175.800 -0.264 0.000 1.124 236 F CA -0.480 57.098 58.000 -0.704 0.000 1.451 236 F CB 0.234 38.553 39.000 -1.134 0.000 1.103 236 F HN -0.063 nan 8.300 nan 0.000 0.569 237 V N 1.481 121.022 119.914 -0.621 0.000 2.760 237 V HA 0.348 4.470 4.120 0.003 0.000 0.309 237 V C -0.810 175.125 176.094 -0.264 0.000 1.077 237 V CA -0.971 61.144 62.300 -0.309 0.000 0.910 237 V CB 1.750 33.418 31.823 -0.258 0.000 1.008 237 V HN 0.177 nan 8.190 nan 0.000 0.424 238 N N 5.745 124.369 118.700 -0.126 0.000 3.210 238 N HA 0.357 5.099 4.740 0.003 0.000 0.314 238 N C -0.766 174.699 175.510 -0.076 0.000 1.291 238 N CA 0.353 53.344 53.050 -0.098 0.000 1.202 238 N CB -0.756 37.691 38.487 -0.066 0.000 1.475 238 N HN 0.611 nan 8.380 nan 0.000 0.554 239 I N -1.181 119.322 120.570 -0.110 0.000 2.913 239 I HA 0.347 4.519 4.170 0.003 0.000 0.302 239 I C 0.704 176.766 176.117 -0.092 0.000 1.246 239 I CA -1.602 59.658 61.300 -0.066 0.000 1.010 239 I CB 2.031 40.007 38.000 -0.039 0.000 1.259 239 I HN 0.079 nan 8.210 nan 0.000 0.434 240 G N 3.358 112.132 108.800 -0.044 0.000 2.414 240 G HA2 0.316 4.278 3.960 0.003 0.000 0.236 240 G HA3 0.316 4.278 3.960 0.003 0.000 0.236 240 G C 0.180 175.047 174.900 -0.054 0.000 1.293 240 G CA -0.037 45.037 45.100 -0.042 0.000 0.869 240 G HN 0.613 nan 8.290 nan 0.000 0.556 241 L N 1.665 122.849 121.223 -0.066 0.000 2.906 241 L HA 0.144 4.486 4.340 0.003 0.000 0.255 241 L C 1.059 177.921 176.870 -0.013 0.000 1.166 241 L CA -0.227 54.584 54.840 -0.049 0.000 0.977 241 L CB 0.190 42.190 42.059 -0.098 0.000 1.313 241 L HN 0.385 nan 8.230 nan 0.000 0.549 242 S N 0.557 116.249 115.700 -0.012 0.000 2.561 242 S HA -0.009 4.463 4.470 0.003 0.000 0.294 242 S C 0.559 175.155 174.600 -0.007 0.000 1.294 242 S CA 0.189 58.388 58.200 -0.002 0.000 1.055 242 S CB 0.387 63.591 63.200 0.007 0.000 0.819 242 S HN 0.166 nan 8.310 nan 0.000 0.503 243 T N 5.196 119.747 114.554 -0.006 0.000 2.779 243 T HA 0.187 4.539 4.350 0.003 0.000 0.296 243 T C 0.034 174.733 174.700 -0.001 0.000 0.938 243 T CA -0.434 61.649 62.100 -0.028 0.000 1.119 243 T CB 0.177 69.033 68.868 -0.020 0.000 0.891 243 T HN 0.277 nan 8.240 nan 0.000 0.526 244 K N 3.778 124.178 120.400 -0.001 0.000 2.307 244 K HA 0.358 4.680 4.320 0.003 0.000 0.263 244 K C 0.471 177.174 176.600 0.171 0.000 0.973 244 K CA -0.684 55.659 56.287 0.094 0.000 0.846 244 K CB 1.489 33.997 32.500 0.013 0.000 1.100 244 K HN 0.448 nan 8.250 nan 0.000 0.438 245 N N 0.235 119.044 118.700 0.183 0.000 2.348 245 N HA -0.008 4.734 4.740 0.003 0.000 0.183 245 N C -0.218 175.483 175.510 0.319 0.000 1.094 245 N CA 0.028 53.218 53.050 0.233 0.000 0.885 245 N CB 0.521 39.096 38.487 0.148 0.000 1.065 245 N HN 0.269 nan 8.380 nan 0.000 0.472 246 S N 2.404 118.259 115.700 0.258 0.000 2.498 246 S HA 0.104 4.576 4.470 0.003 0.000 0.281 246 S C 0.385 175.129 174.600 0.240 0.000 1.265 246 S CA -0.460 57.882 58.200 0.236 0.000 1.071 246 S CB 0.369 63.672 63.200 0.173 0.000 0.894 246 S HN 0.100 nan 8.310 nan 0.000 0.491 247 L N 3.637 124.953 121.223 0.155 0.000 2.605 247 L HA -0.030 4.312 4.340 0.003 0.000 0.296 247 L C 1.123 178.004 176.870 0.018 0.000 1.255 247 L CA 0.883 55.742 54.840 0.032 0.000 0.879 247 L CB -0.545 41.478 42.059 -0.059 0.000 1.124 247 L HN 0.600 nan 8.230 nan 0.000 0.507 248 T N 2.671 117.205 114.554 -0.033 0.000 2.793 248 T HA 0.175 4.527 4.350 0.003 0.000 0.289 248 T C 0.617 175.193 174.700 -0.208 0.000 0.956 248 T CA -0.181 61.778 62.100 -0.234 0.000 1.177 248 T CB -0.302 68.450 68.868 -0.192 0.000 0.897 248 T HN 0.805 nan 8.240 nan 0.000 0.533 249 T N 1.283 115.691 114.554 -0.245 0.000 2.868 249 T HA 0.142 4.494 4.350 0.003 0.000 0.292 249 T C 1.731 176.316 174.700 -0.193 0.000 1.028 249 T CA -0.659 61.340 62.100 -0.169 0.000 1.059 249 T CB 0.865 69.653 68.868 -0.134 0.000 0.991 249 T HN 0.410 nan 8.240 nan 0.000 0.531 250 T N 1.390 115.837 114.554 -0.179 0.000 2.665 250 T HA -0.144 4.208 4.350 0.003 0.000 0.268 250 T C 1.436 176.006 174.700 -0.216 0.000 1.035 250 T CA 1.990 63.953 62.100 -0.230 0.000 1.151 250 T CB -0.648 68.091 68.868 -0.215 0.000 0.862 250 T HN 0.718 nan 8.240 nan 0.000 0.438 251 D N 0.532 120.835 120.400 -0.163 0.000 2.178 251 D HA -0.042 4.600 4.640 0.003 0.000 0.201 251 D C 2.206 178.425 176.300 -0.135 0.000 0.980 251 D CA 0.888 54.808 54.000 -0.134 0.000 0.842 251 D CB -0.209 40.532 40.800 -0.098 0.000 0.948 251 D HN 0.530 nan 8.370 nan 0.000 0.472 252 E N 0.119 120.220 120.200 -0.165 0.000 2.028 252 E HA -0.066 4.286 4.350 0.003 0.000 0.191 252 E C 2.325 178.834 176.600 -0.152 0.000 0.988 252 E CA 0.380 56.674 56.400 -0.177 0.000 0.799 252 E CB 0.003 29.509 29.700 -0.323 0.000 0.755 252 E HN 0.239 nan 8.360 nan 0.000 0.447 253 I N 1.143 121.604 120.570 -0.181 0.000 2.194 253 I HA -0.364 3.808 4.170 0.003 0.000 0.246 253 I C 2.748 178.789 176.117 -0.127 0.000 1.093 253 I CA 1.387 62.599 61.300 -0.147 0.000 1.355 253 I CB -0.337 37.527 38.000 -0.227 0.000 1.046 253 I HN 0.229 nan 8.210 nan 0.000 0.413 254 Q N 0.258 119.957 119.800 -0.170 0.000 2.084 254 Q HA -0.229 4.113 4.340 0.003 0.000 0.202 254 Q C 2.323 178.280 176.000 -0.072 0.000 0.978 254 Q CA 2.120 57.844 55.803 -0.132 0.000 0.844 254 Q CB -0.027 28.622 28.738 -0.147 0.000 0.898 254 Q HN 0.330 nan 8.270 nan 0.000 0.426 255 S N -0.424 115.235 115.700 -0.068 0.000 2.406 255 S HA -0.032 4.440 4.470 0.003 0.000 0.228 255 S C 1.812 176.398 174.600 -0.024 0.000 1.020 255 S CA 0.617 58.791 58.200 -0.042 0.000 0.965 255 S CB -0.148 63.030 63.200 -0.038 0.000 0.798 255 S HN 0.406 nan 8.310 nan 0.000 0.488 256 I N 1.749 122.307 120.570 -0.020 0.000 2.099 256 I HA -0.202 3.970 4.170 0.003 0.000 0.239 256 I C 2.201 178.323 176.117 0.007 0.000 1.066 256 I CA 1.555 62.857 61.300 0.004 0.000 1.324 256 I CB -1.230 36.780 38.000 0.017 0.000 1.037 256 I HN 0.342 nan 8.210 nan 0.000 0.401 257 I N 0.566 121.147 120.570 0.018 0.000 2.226 257 I HA -0.264 3.908 4.170 0.003 0.000 0.245 257 I C 2.739 178.855 176.117 -0.001 0.000 1.100 257 I CA 1.166 62.483 61.300 0.029 0.000 1.374 257 I CB -0.393 37.651 38.000 0.074 0.000 1.057 257 I HN 0.164 nan 8.210 nan 0.000 0.413 258 S N 0.733 116.425 115.700 -0.014 0.000 2.370 258 S HA -0.177 4.295 4.470 0.003 0.000 0.226 258 S C 1.833 176.412 174.600 -0.035 0.000 1.033 258 S CA 1.371 59.556 58.200 -0.025 0.000 1.011 258 S CB -0.367 62.816 63.200 -0.028 0.000 0.852 258 S HN 0.445 nan 8.310 nan 0.000 0.457 259 N N 0.692 119.371 118.700 -0.035 0.000 2.084 259 N HA -0.106 4.636 4.740 0.003 0.000 0.190 259 N C 2.101 177.558 175.510 -0.089 0.000 1.030 259 N CA 1.812 54.828 53.050 -0.058 0.000 0.849 259 N CB -0.726 37.737 38.487 -0.040 0.000 1.012 259 N HN 0.553 nan 8.380 nan 0.000 0.423 260 T N 0.515 115.036 114.554 -0.055 0.000 2.867 260 T HA 0.014 4.366 4.350 0.003 0.000 0.268 260 T C 2.143 176.814 174.700 -0.050 0.000 1.057 260 T CA 0.536 62.604 62.100 -0.053 0.000 1.136 260 T CB -0.086 68.774 68.868 -0.013 0.000 0.874 260 T HN 0.087 nan 8.240 nan 0.000 0.466 261 L N 0.185 121.383 121.223 -0.042 0.000 2.072 261 L HA 0.094 4.436 4.340 0.003 0.000 0.205 261 L C 2.988 179.832 176.870 -0.044 0.000 1.079 261 L CA 1.520 56.337 54.840 -0.038 0.000 0.752 261 L CB -0.452 41.583 42.059 -0.040 0.000 0.906 261 L HN 0.268 nan 8.230 nan 0.000 0.436 262 K N 0.334 120.701 120.400 -0.056 0.000 2.211 262 K HA -0.116 4.206 4.320 0.003 0.000 0.203 262 K C 1.817 178.367 176.600 -0.083 0.000 1.050 262 K CA 1.203 57.456 56.287 -0.057 0.000 0.945 262 K CB 0.088 32.556 32.500 -0.053 0.000 0.732 262 K HN 0.270 nan 8.250 nan 0.000 0.451 263 A N 0.852 123.584 122.820 -0.147 0.000 2.195 263 A HA 0.040 4.362 4.320 0.003 0.000 0.210 263 A C 0.673 178.186 177.584 -0.118 0.000 1.165 263 A CA 0.276 52.161 52.037 -0.254 0.000 0.806 263 A CB -0.190 18.415 19.000 -0.659 0.000 0.847 263 A HN 0.484 nan 8.150 nan 0.000 0.482 264 R N -0.592 119.874 120.500 -0.057 0.000 3.092 264 R HA -0.137 4.205 4.340 0.003 0.000 0.245 264 R C -2.545 173.774 176.300 0.031 0.000 0.881 264 R CA 0.351 56.450 56.100 -0.001 0.000 0.614 264 R CB -1.608 28.701 30.300 0.015 0.000 1.128 264 R HN 0.251 nan 8.270 nan 0.000 0.483 265 P HA -0.020 nan 4.420 nan 0.000 0.268 265 P C -0.572 176.786 177.300 0.097 0.000 1.205 265 P CA -0.329 62.825 63.100 0.089 0.000 0.771 265 P CB 0.573 32.319 31.700 0.077 0.000 0.858 266 L N 5.106 126.401 121.223 0.120 0.000 2.261 266 L HA 0.303 4.645 4.340 0.003 0.000 0.289 266 L C -0.976 175.974 176.870 0.134 0.000 1.059 266 L CA -0.208 54.704 54.840 0.120 0.000 0.816 266 L CB 0.453 42.582 42.059 0.117 0.000 1.191 266 L HN 0.028 nan 8.230 nan 0.000 0.431 267 V N 5.848 125.840 119.914 0.130 0.000 2.294 267 V HA 0.304 4.426 4.120 0.003 0.000 0.272 267 V C 0.251 176.431 176.094 0.142 0.000 1.027 267 V CA -0.505 61.854 62.300 0.098 0.000 0.823 267 V CB 0.774 32.646 31.823 0.083 0.000 1.030 267 V HN 0.861 nan 8.190 nan 0.000 0.457 268 Q N 3.726 123.579 119.800 0.088 0.000 2.293 268 Q HA 0.181 4.523 4.340 0.003 0.000 0.263 268 Q C -0.848 175.155 176.000 0.006 0.000 1.002 268 Q CA -0.183 55.686 55.803 0.111 0.000 0.910 268 Q CB 0.370 29.195 28.738 0.146 0.000 1.185 268 Q HN 0.780 nan 8.270 nan 0.000 0.401 269 H N 4.065 123.145 119.070 0.016 0.000 2.556 269 H HA 0.351 4.909 4.556 0.003 0.000 0.310 269 H C -0.769 174.569 175.328 0.016 0.000 1.057 269 H CA -0.325 55.724 56.048 0.002 0.000 1.264 269 H CB 0.715 30.482 29.762 0.008 0.000 1.404 269 H HN 0.562 nan 8.280 nan 0.000 0.462 270 I N 3.750 124.362 120.570 0.069 0.000 2.388 270 I HA 0.269 4.441 4.170 0.003 0.000 0.281 270 I C 0.222 176.376 176.117 0.060 0.000 1.046 270 I CA -0.101 61.241 61.300 0.071 0.000 1.187 270 I CB 0.732 38.766 38.000 0.058 0.000 1.351 270 I HN 0.525 nan 8.210 nan 0.000 0.472 271 T N 3.442 118.051 114.554 0.092 0.000 2.731 271 T HA 0.403 4.755 4.350 0.003 0.000 0.300 271 T C -0.584 174.182 174.700 0.111 0.000 1.283 271 T CA -0.764 61.394 62.100 0.095 0.000 1.005 271 T CB 1.127 70.072 68.868 0.128 0.000 1.420 271 T HN 0.570 nan 8.240 nan 0.000 0.503 272 N N 0.689 119.477 118.700 0.146 0.000 2.288 272 N HA 0.398 5.140 4.740 0.003 0.000 0.237 272 N C 1.705 177.256 175.510 0.068 0.000 1.311 272 N CA -0.087 53.026 53.050 0.104 0.000 0.909 272 N CB 0.311 38.867 38.487 0.115 0.000 1.167 272 N HN 0.774 nan 8.380 nan 0.000 0.476 273 K N 0.257 120.674 120.400 0.029 0.000 2.089 273 K HA -0.176 4.146 4.320 0.003 0.000 0.210 273 K C 2.026 178.616 176.600 -0.016 0.000 1.048 273 K CA 2.496 58.788 56.287 0.008 0.000 0.926 273 K CB -1.728 30.770 32.500 -0.004 0.000 0.714 273 K HN 0.506 nan 8.250 nan 0.000 0.448 274 V N -1.619 118.247 119.914 -0.080 0.000 2.323 274 V HA -0.145 3.977 4.120 0.003 0.000 0.244 274 V C 2.210 178.213 176.094 -0.151 0.000 1.041 274 V CA 1.931 64.126 62.300 -0.176 0.000 1.025 274 V CB -1.122 30.491 31.823 -0.350 0.000 0.656 274 V HN 0.738 nan 8.190 nan 0.000 0.451 275 H N -0.135 118.989 119.070 0.091 0.000 2.551 275 H HA 0.103 4.661 4.556 0.003 0.000 0.266 275 H C 2.275 177.648 175.328 0.075 0.000 0.977 275 H CA 0.605 56.726 56.048 0.121 0.000 1.163 275 H CB -0.024 29.792 29.762 0.090 0.000 1.381 275 H HN 0.404 nan 8.280 nan 0.000 0.581 276 Q N 0.953 120.827 119.800 0.123 0.000 1.935 276 Q HA -0.216 4.126 4.340 0.003 0.000 0.212 276 Q C 2.003 178.020 176.000 0.027 0.000 1.008 276 Q CA 1.625 57.460 55.803 0.053 0.000 0.868 276 Q CB -0.628 28.131 28.738 0.036 0.000 0.946 276 Q HN 0.420 nan 8.270 nan 0.000 0.418 277 N N 0.156 118.887 118.700 0.052 0.000 2.043 277 N HA -0.157 4.585 4.740 0.003 0.000 0.193 277 N C 1.521 177.115 175.510 0.139 0.000 1.037 277 N CA 1.049 54.135 53.050 0.061 0.000 0.851 277 N CB -0.435 38.083 38.487 0.050 0.000 1.027 277 N HN 0.125 nan 8.380 nan 0.000 0.422 278 F N 1.006 120.955 119.950 -0.003 0.000 2.069 278 F HA 0.016 4.545 4.527 0.003 0.000 0.298 278 F C 2.251 178.067 175.800 0.026 0.000 1.113 278 F CA 1.731 59.748 58.000 0.027 0.000 1.214 278 F CB -1.097 37.945 39.000 0.070 0.000 0.978 278 F HN 0.110 nan 8.300 nan 0.000 0.474 279 G N -0.678 108.105 108.800 -0.029 0.000 2.432 279 G HA2 -0.168 3.794 3.960 0.003 0.000 0.219 279 G HA3 -0.168 3.794 3.960 0.003 0.000 0.219 279 G C 1.796 176.534 174.900 -0.271 0.000 1.135 279 G CA 0.863 45.854 45.100 -0.181 0.000 0.767 279 G HN 0.612 nan 8.290 nan 0.000 0.550 280 A N 0.720 123.381 122.820 -0.265 0.000 2.014 280 A HA 0.031 4.353 4.320 0.003 0.000 0.218 280 A C 2.114 179.641 177.584 -0.095 0.000 1.163 280 A CA 1.542 53.434 52.037 -0.242 0.000 0.652 280 A CB -0.385 18.512 19.000 -0.171 0.000 0.808 280 A HN 0.496 nan 8.150 nan 0.000 0.449 281 N N -0.381 118.295 118.700 -0.040 0.000 2.207 281 N HA -0.068 4.674 4.740 0.003 0.000 0.182 281 N C 1.522 177.026 175.510 -0.010 0.000 1.020 281 N CA 1.101 54.158 53.050 0.013 0.000 0.858 281 N CB -0.103 38.447 38.487 0.107 0.000 0.991 281 N HN 0.221 nan 8.380 nan 0.000 0.427 282 V N 0.984 120.842 119.914 -0.093 0.000 2.332 282 V HA -0.245 3.877 4.120 0.003 0.000 0.248 282 V C 2.143 178.225 176.094 -0.021 0.000 1.055 282 V CA 1.805 64.048 62.300 -0.095 0.000 1.038 282 V CB -0.845 30.850 31.823 -0.214 0.000 0.651 282 V HN 0.401 nan 8.190 nan 0.000 0.450 283 T N 0.271 114.818 114.554 -0.012 0.000 2.708 283 T HA -0.145 4.207 4.350 0.003 0.000 0.266 283 T C 1.882 176.606 174.700 0.040 0.000 1.037 283 T CA 1.375 63.501 62.100 0.042 0.000 1.146 283 T CB -0.342 68.580 68.868 0.091 0.000 0.865 283 T HN 0.182 nan 8.240 nan 0.000 0.435 284 L N 1.292 122.531 121.223 0.027 0.000 2.141 284 L HA 0.184 4.525 4.340 0.003 0.000 0.209 284 L C 2.571 179.489 176.870 0.081 0.000 1.094 284 L CA 1.292 56.158 54.840 0.043 0.000 0.763 284 L CB -1.367 40.707 42.059 0.024 0.000 0.908 284 L HN 0.249 nan 8.230 nan 0.000 0.437 285 A N -1.221 121.651 122.820 0.087 0.000 2.014 285 A HA -0.067 4.255 4.320 0.003 0.000 0.218 285 A C 1.973 179.636 177.584 0.132 0.000 1.163 285 A CA 0.880 53.018 52.037 0.169 0.000 0.652 285 A CB -0.516 18.562 19.000 0.131 0.000 0.808 285 A HN 0.406 nan 8.150 nan 0.000 0.449 286 L N -0.337 120.923 121.223 0.063 0.000 2.645 286 L HA 0.191 4.533 4.340 0.003 0.000 0.234 286 L C 1.391 178.275 176.870 0.022 0.000 1.165 286 L CA 0.338 55.194 54.840 0.026 0.000 0.944 286 L CB -0.551 41.522 42.059 0.022 0.000 1.149 286 L HN 0.543 nan 8.230 nan 0.000 0.446 287 G N 0.713 109.542 108.800 0.048 0.000 2.273 287 G HA2 -0.270 3.692 3.960 0.003 0.000 0.280 287 G HA3 -0.270 3.692 3.960 0.003 0.000 0.280 287 G C 0.031 174.951 174.900 0.034 0.000 1.047 287 G CA 0.493 45.618 45.100 0.041 0.000 0.869 287 G HN 0.480 nan 8.290 nan 0.000 0.502 288 S N -1.097 114.630 115.700 0.045 0.000 2.547 288 S HA 0.769 5.241 4.470 0.003 0.000 0.281 288 S C -0.227 174.408 174.600 0.060 0.000 1.118 288 S CA -0.079 58.151 58.200 0.049 0.000 0.947 288 S CB 2.042 65.272 63.200 0.050 0.000 1.053 288 S HN 1.361 nan 8.310 nan 0.000 0.482 289 S N 2.573 118.311 115.700 0.062 0.000 2.499 289 S HA 0.539 5.011 4.470 0.003 0.000 0.275 289 S C -2.595 172.054 174.600 0.083 0.000 1.257 289 S CA -1.050 57.188 58.200 0.062 0.000 1.050 289 S CB 0.078 63.312 63.200 0.056 0.000 0.937 289 S HN 0.642 nan 8.310 nan 0.000 0.490 290 P HA 0.538 nan 4.420 nan 0.000 0.296 290 P C -0.946 176.405 177.300 0.085 0.000 1.301 290 P CA -0.682 62.478 63.100 0.100 0.000 0.862 290 P CB 1.047 32.735 31.700 -0.021 0.000 1.046 291 I N 4.050 124.702 120.570 0.138 0.000 2.465 291 I HA 0.294 4.466 4.170 0.003 0.000 0.291 291 I C 1.040 177.234 176.117 0.128 0.000 1.014 291 I CA -0.958 60.407 61.300 0.108 0.000 1.093 291 I CB 2.394 40.459 38.000 0.108 0.000 1.267 291 I HN 0.150 nan 8.210 nan 0.000 0.431 292 M N 3.935 123.587 119.600 0.087 0.000 2.756 292 M HA 0.127 4.609 4.480 0.003 0.000 0.320 292 M C 0.558 176.908 176.300 0.083 0.000 1.245 292 M CA 0.001 55.355 55.300 0.092 0.000 0.972 292 M CB -0.433 32.198 32.600 0.053 0.000 1.327 292 M HN 0.460 nan 8.290 nan 0.000 0.505 293 S N 1.727 117.479 115.700 0.087 0.000 2.488 293 S HA 0.112 4.584 4.470 0.003 0.000 0.278 293 S C 0.601 175.249 174.600 0.080 0.000 1.259 293 S CA 0.096 58.341 58.200 0.076 0.000 1.061 293 S CB 0.360 63.606 63.200 0.077 0.000 0.910 293 S HN 0.503 nan 8.310 nan 0.000 0.491 294 E N 4.338 124.578 120.200 0.066 0.000 2.609 294 E HA 0.270 4.622 4.350 0.003 0.000 0.208 294 E C -0.648 175.985 176.600 0.054 0.000 1.013 294 E CA -0.072 56.367 56.400 0.065 0.000 1.093 294 E CB 0.369 30.105 29.700 0.060 0.000 1.129 294 E HN 0.642 nan 8.360 nan 0.000 0.450 295 I N 1.660 122.262 120.570 0.052 0.000 2.315 295 I HA 0.038 4.210 4.170 0.003 0.000 0.291 295 I C 1.496 177.636 176.117 0.039 0.000 1.006 295 I CA -0.159 61.165 61.300 0.040 0.000 1.265 295 I CB 1.385 39.406 38.000 0.035 0.000 1.387 295 I HN 0.086 nan 8.210 nan 0.000 0.475 296 Q N 2.706 122.523 119.800 0.028 0.000 2.084 296 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 296 Q C 2.074 178.082 176.000 0.012 0.000 0.978 296 Q CA 2.082 57.897 55.803 0.020 0.000 0.844 296 Q CB 0.167 28.909 28.738 0.007 0.000 0.898 296 Q HN 0.886 nan 8.270 nan 0.000 0.426 297 S N 0.604 116.309 115.700 0.009 0.000 2.383 297 S HA -0.148 4.324 4.470 0.003 0.000 0.227 297 S C 1.616 176.218 174.600 0.003 0.000 1.026 297 S CA 0.940 59.141 58.200 0.002 0.000 0.981 297 S CB -0.254 62.946 63.200 0.001 0.000 0.818 297 S HN 0.337 nan 8.310 nan 0.000 0.472 298 E N 0.729 120.938 120.200 0.014 0.000 2.150 298 E HA -0.044 4.308 4.350 0.003 0.000 0.193 298 E C 1.961 178.570 176.600 0.016 0.000 0.985 298 E CA 0.658 57.069 56.400 0.017 0.000 0.814 298 E CB -0.262 29.457 29.700 0.032 0.000 0.752 298 E HN 0.299 nan 8.360 nan 0.000 0.466 299 V N 1.983 121.914 119.914 0.027 0.000 2.370 299 V HA -0.312 3.810 4.120 0.003 0.000 0.252 299 V C 1.975 178.051 176.094 -0.031 0.000 1.068 299 V CA 1.702 64.027 62.300 0.042 0.000 1.061 299 V CB -0.359 31.504 31.823 0.068 0.000 0.656 299 V HN 0.329 nan 8.190 nan 0.000 0.455 300 N N -0.228 118.445 118.700 -0.046 0.000 2.207 300 N HA -0.106 4.636 4.740 0.003 0.000 0.182 300 N C 1.518 176.970 175.510 -0.096 0.000 1.020 300 N CA 1.479 54.477 53.050 -0.087 0.000 0.858 300 N CB -0.293 38.156 38.487 -0.064 0.000 0.991 300 N HN 0.517 nan 8.380 nan 0.000 0.427 301 D N 0.810 121.176 120.400 -0.057 0.000 2.144 301 D HA -0.123 4.519 4.640 0.003 0.000 0.199 301 D C 1.972 178.242 176.300 -0.050 0.000 0.984 301 D CA 0.408 54.381 54.000 -0.045 0.000 0.834 301 D CB -0.138 40.649 40.800 -0.021 0.000 0.955 301 D HN 0.116 nan 8.370 nan 0.000 0.465 302 L N 1.159 122.356 121.223 -0.044 0.000 2.027 302 L HA -0.023 4.319 4.340 0.003 0.000 0.206 302 L C 2.278 179.093 176.870 -0.090 0.000 1.074 302 L CA 1.267 56.096 54.840 -0.017 0.000 0.745 302 L CB -1.093 40.997 42.059 0.052 0.000 0.898 302 L HN -0.046 nan 8.230 nan 0.000 0.433 303 A N -1.482 121.160 122.820 -0.297 0.000 2.209 303 A HA 0.124 4.446 4.320 0.003 0.000 0.212 303 A C 2.291 179.701 177.584 -0.290 0.000 1.158 303 A CA 1.117 52.798 52.037 -0.593 0.000 0.742 303 A CB -0.624 17.639 19.000 -1.228 0.000 0.790 303 A HN 0.402 nan 8.150 nan 0.000 0.472 304 A N -0.152 122.567 122.820 -0.168 0.000 1.975 304 A HA 0.262 4.584 4.320 0.003 0.000 0.215 304 A C 0.960 178.504 177.584 -0.065 0.000 1.170 304 A CA 0.040 52.014 52.037 -0.105 0.000 0.656 304 A CB -0.349 18.604 19.000 -0.078 0.000 0.821 304 A HN 0.436 nan 8.150 nan 0.000 0.449 305 I N 1.578 122.123 120.570 -0.041 0.000 2.775 305 I HA 0.022 4.194 4.170 0.003 0.000 0.290 305 I C -2.051 174.068 176.117 0.004 0.000 1.203 305 I CA -1.293 60.005 61.300 -0.004 0.000 1.433 305 I CB 0.514 38.528 38.000 0.024 0.000 1.354 305 I HN 0.122 nan 8.210 nan 0.000 0.579 306 P HA 0.008 nan 4.420 nan 0.000 0.267 306 P C -0.551 176.791 177.300 0.070 0.000 1.200 306 P CA 0.142 63.232 63.100 -0.016 0.000 0.772 306 P CB 0.166 31.884 31.700 0.030 0.000 0.855 307 H N -1.484 117.607 119.070 0.035 0.000 2.594 307 H HA -0.150 4.408 4.556 0.003 0.000 0.316 307 H C 0.461 175.833 175.328 0.073 0.000 1.107 307 H CA 0.448 56.525 56.048 0.048 0.000 1.133 307 H CB -1.745 28.041 29.762 0.039 0.000 1.459 307 H HN 0.502 nan 8.280 nan 0.000 0.411 308 A N 0.282 123.192 122.820 0.151 0.000 2.287 308 A HA 0.728 5.050 4.320 0.003 0.000 0.273 308 A C 0.602 178.350 177.584 0.273 0.000 1.091 308 A CA 0.432 52.590 52.037 0.203 0.000 0.817 308 A CB 1.020 20.126 19.000 0.175 0.000 1.069 308 A HN 0.319 nan 8.150 nan 0.000 0.492 309 T N 0.413 115.149 114.554 0.303 0.000 3.159 309 T HA 0.404 4.756 4.350 0.003 0.000 0.343 309 T C -1.491 173.127 174.700 -0.135 0.000 1.364 309 T CA -0.369 61.806 62.100 0.124 0.000 1.102 309 T CB 1.073 69.978 68.868 0.062 0.000 1.263 309 T HN 0.690 nan 8.240 nan 0.000 0.477 310 L N 3.968 124.920 121.223 -0.452 0.000 2.287 310 L HA 0.678 5.020 4.340 0.003 0.000 0.287 310 L C -0.976 175.711 176.870 -0.306 0.000 1.022 310 L CA -0.691 53.785 54.840 -0.608 0.000 0.814 310 L CB 0.896 42.314 42.059 -1.068 0.000 1.217 310 L HN 0.594 nan 8.230 nan 0.000 0.420 311 L N 6.827 127.869 121.223 -0.303 0.000 2.296 311 L HA 0.513 4.854 4.340 0.003 0.000 0.286 311 L C -1.566 175.177 176.870 -0.212 0.000 1.023 311 L CA -0.558 54.105 54.840 -0.296 0.000 0.812 311 L CB 1.596 43.347 42.059 -0.514 0.000 1.223 311 L HN 0.690 nan 8.230 nan 0.000 0.421 312 L N 5.159 126.288 121.223 -0.157 0.000 2.372 312 L HA 0.418 4.760 4.340 0.003 0.000 0.273 312 L C -0.890 175.873 176.870 -0.177 0.000 0.989 312 L CA -0.411 54.382 54.840 -0.078 0.000 0.841 312 L CB 1.898 44.000 42.059 0.071 0.000 1.225 312 L HN 0.652 nan 8.230 nan 0.000 0.414 313 N N 1.162 119.782 118.700 -0.133 0.000 2.443 313 N HA 0.474 5.215 4.740 0.003 0.000 0.295 313 N C -0.638 174.802 175.510 -0.116 0.000 1.076 313 N CA -0.248 52.691 53.050 -0.185 0.000 0.919 313 N CB 1.823 40.246 38.487 -0.106 0.000 1.176 313 N HN 0.391 nan 8.380 nan 0.000 0.487 314 T N -0.006 114.440 114.554 -0.179 0.000 2.902 314 T HA 0.493 4.845 4.350 0.003 0.000 0.280 314 T C 1.121 175.800 174.700 -0.035 0.000 0.992 314 T CA 0.346 62.404 62.100 -0.070 0.000 1.015 314 T CB 1.005 69.818 68.868 -0.092 0.000 1.044 314 T HN 0.708 nan 8.240 nan 0.000 0.520 315 G N 1.174 109.977 108.800 0.005 0.000 2.148 315 G HA2 -0.260 3.702 3.960 0.003 0.000 0.254 315 G HA3 -0.260 3.702 3.960 0.003 0.000 0.254 315 G C 0.377 175.299 174.900 0.036 0.000 0.981 315 G CA 0.376 45.489 45.100 0.020 0.000 0.670 315 G HN 0.921 nan 8.290 nan 0.000 0.528 316 S N -1.346 114.377 115.700 0.039 0.000 2.600 316 S HA 0.449 4.920 4.470 0.003 0.000 0.265 316 S C 1.593 176.223 174.600 0.051 0.000 1.325 316 S CA 0.494 58.725 58.200 0.051 0.000 1.002 316 S CB 1.654 64.888 63.200 0.056 0.000 0.921 316 S HN 1.366 nan 8.310 nan 0.000 0.554 317 V N 2.868 122.812 119.914 0.050 0.000 3.406 317 V HA 0.421 4.542 4.120 0.003 0.000 0.263 317 V C 0.902 177.025 176.094 0.049 0.000 1.172 317 V CA 0.926 63.253 62.300 0.045 0.000 1.140 317 V CB -0.844 31.002 31.823 0.038 0.000 0.784 317 V HN 0.919 nan 8.190 nan 0.000 0.467 318 A N 1.853 124.708 122.820 0.058 0.000 2.407 318 A HA 0.625 4.946 4.320 0.003 0.000 0.248 318 A C -2.374 175.251 177.584 0.069 0.000 1.082 318 A CA -1.080 50.994 52.037 0.061 0.000 0.785 318 A CB -0.223 18.818 19.000 0.068 0.000 1.020 318 A HN 0.450 nan 8.150 nan 0.000 0.489 319 P HA 0.255 nan 4.420 nan 0.000 0.276 319 P C -2.107 175.245 177.300 0.087 0.000 1.230 319 P CA -1.389 61.750 63.100 0.065 0.000 0.776 319 P CB 0.306 32.033 31.700 0.045 0.000 0.888 320 P HA -0.307 nan 4.420 nan 0.000 0.220 320 P C 1.620 178.976 177.300 0.093 0.000 1.155 320 P CA 2.555 65.771 63.100 0.193 0.000 0.880 320 P CB -0.445 31.387 31.700 0.219 0.000 0.790 321 E N -0.500 119.716 120.200 0.027 0.000 2.209 321 E HA -0.249 4.103 4.350 0.003 0.000 0.196 321 E C 1.723 178.279 176.600 -0.073 0.000 0.993 321 E CA 2.147 58.512 56.400 -0.057 0.000 0.819 321 E CB -1.420 28.261 29.700 -0.031 0.000 0.745 321 E HN 0.479 nan 8.360 nan 0.000 0.477 322 M N -1.004 118.590 119.600 -0.010 0.000 2.447 322 M HA 0.246 4.728 4.480 0.003 0.000 0.266 322 M C 2.200 178.517 176.300 0.028 0.000 1.120 322 M CA 1.075 56.378 55.300 0.005 0.000 1.166 322 M CB 0.090 32.709 32.600 0.031 0.000 1.349 322 M HN 0.191 nan 8.290 nan 0.000 0.463 323 L N 1.106 122.375 121.223 0.076 0.000 1.989 323 L HA -0.186 4.156 4.340 0.003 0.000 0.211 323 L C 3.172 180.099 176.870 0.096 0.000 1.071 323 L CA 2.213 57.142 54.840 0.149 0.000 0.749 323 L CB -1.745 40.470 42.059 0.259 0.000 0.890 323 L HN 0.553 nan 8.230 nan 0.000 0.431 324 K N 0.505 120.814 120.400 -0.153 0.000 2.020 324 K HA -0.187 4.135 4.320 0.003 0.000 0.212 324 K C 2.275 178.730 176.600 -0.243 0.000 1.050 324 K CA 1.899 57.823 56.287 -0.605 0.000 0.929 324 K CB -1.581 30.139 32.500 -1.299 0.000 0.714 324 K HN 0.443 nan 8.250 nan 0.000 0.443 325 A N 0.831 123.554 122.820 -0.162 0.000 1.927 325 A HA 0.093 4.415 4.320 0.003 0.000 0.220 325 A C 2.753 180.338 177.584 0.002 0.000 1.185 325 A CA 2.850 54.840 52.037 -0.078 0.000 0.639 325 A CB -0.857 18.116 19.000 -0.046 0.000 0.820 325 A HN 1.043 nan 8.150 nan 0.000 0.451 326 A N -0.430 122.428 122.820 0.064 0.000 1.850 326 A HA 0.131 4.453 4.320 0.003 0.000 0.212 326 A C 2.052 179.778 177.584 0.237 0.000 1.208 326 A CA 0.999 53.144 52.037 0.179 0.000 0.609 326 A CB -0.607 18.508 19.000 0.191 0.000 0.860 326 A HN 0.422 nan 8.150 nan 0.000 0.448 327 I N -0.268 120.411 120.570 0.182 0.000 2.181 327 I HA -0.370 3.801 4.170 0.003 0.000 0.247 327 I C 2.715 178.904 176.117 0.120 0.000 1.081 327 I CA 2.178 63.583 61.300 0.176 0.000 1.340 327 I CB -0.286 37.831 38.000 0.194 0.000 1.036 327 I HN 0.406 nan 8.210 nan 0.000 0.417 328 R N 1.463 121.997 120.500 0.056 0.000 2.066 328 R HA -0.094 4.248 4.340 0.003 0.000 0.232 328 R C 2.324 178.652 176.300 0.047 0.000 1.131 328 R CA 1.719 57.828 56.100 0.014 0.000 0.955 328 R CB -0.636 29.630 30.300 -0.057 0.000 0.851 328 R HN 0.299 nan 8.270 nan 0.000 0.432 329 A N -0.441 122.414 122.820 0.058 0.000 1.948 329 A HA -0.203 4.119 4.320 0.003 0.000 0.220 329 A C 1.993 179.552 177.584 -0.041 0.000 1.177 329 A CA 1.661 53.698 52.037 -0.001 0.000 0.636 329 A CB -0.852 18.139 19.000 -0.015 0.000 0.815 329 A HN 0.555 nan 8.150 nan 0.000 0.449 330 Y N -0.440 119.876 120.300 0.027 0.000 2.314 330 Y HA -0.059 4.492 4.550 0.003 0.000 0.294 330 Y C 2.334 178.261 175.900 0.044 0.000 1.119 330 Y CA 1.446 59.571 58.100 0.041 0.000 1.179 330 Y CB -0.456 38.043 38.460 0.066 0.000 1.025 330 Y HN 0.405 nan 8.280 nan 0.000 0.541 331 N N -0.063 118.749 118.700 0.186 0.000 2.223 331 N HA -0.186 4.556 4.740 0.003 0.000 0.185 331 N C 1.009 176.577 175.510 0.097 0.000 1.016 331 N CA 1.111 54.242 53.050 0.135 0.000 0.863 331 N CB -0.074 38.477 38.487 0.106 0.000 0.983 331 N HN 0.280 nan 8.380 nan 0.000 0.429 332 D N 0.292 120.724 120.400 0.053 0.000 2.097 332 D HA -0.082 4.559 4.640 0.003 0.000 0.195 332 D C 1.638 177.944 176.300 0.010 0.000 0.989 332 D CA 0.892 54.906 54.000 0.023 0.000 0.827 332 D CB -0.143 40.650 40.800 -0.011 0.000 0.966 332 D HN 0.058 nan 8.370 nan 0.000 0.456 333 V N 0.156 120.062 119.914 -0.013 0.000 3.623 333 V HA 0.028 4.149 4.120 0.003 0.000 0.271 333 V C 0.645 176.736 176.094 -0.006 0.000 1.248 333 V CA 0.129 62.409 62.300 -0.033 0.000 1.156 333 V CB -0.809 30.958 31.823 -0.092 0.000 0.870 333 V HN 0.273 nan 8.190 nan 0.000 0.453 334 K N -0.033 120.387 120.400 0.032 0.000 3.129 334 K HA -0.180 4.142 4.320 0.003 0.000 0.273 334 K C 0.286 176.912 176.600 0.043 0.000 1.123 334 K CA 0.416 56.722 56.287 0.032 0.000 0.800 334 K CB -0.645 31.849 32.500 -0.011 0.000 1.238 334 K HN 0.389 nan 8.250 nan 0.000 0.492 335 R N 0.022 120.586 120.500 0.107 0.000 2.573 335 R HA 0.360 4.702 4.340 0.003 0.000 0.272 335 R C -2.518 173.919 176.300 0.228 0.000 1.009 335 R CA -2.113 54.088 56.100 0.168 0.000 1.059 335 R CB 0.587 31.031 30.300 0.240 0.000 1.112 335 R HN -0.116 nan 8.270 nan 0.000 0.517 336 P HA 0.315 nan 4.420 nan 0.000 0.286 336 P C -0.461 176.912 177.300 0.122 0.000 1.269 336 P CA -0.060 63.140 63.100 0.168 0.000 0.787 336 P CB 0.554 32.329 31.700 0.125 0.000 0.920 337 I N 2.892 123.562 120.570 0.167 0.000 2.354 337 I HA 0.309 4.481 4.170 0.003 0.000 0.292 337 I C -0.206 176.010 176.117 0.165 0.000 0.989 337 I CA -1.064 60.319 61.300 0.139 0.000 1.188 337 I CB 1.833 40.032 38.000 0.331 0.000 1.342 337 I HN -0.040 nan 8.210 nan 0.000 0.457 338 V N 6.701 126.635 119.914 0.033 0.000 2.370 338 V HA 0.301 4.423 4.120 0.003 0.000 0.283 338 V C -0.584 175.465 176.094 -0.075 0.000 1.023 338 V CA -0.538 61.759 62.300 -0.006 0.000 0.857 338 V CB 1.499 33.284 31.823 -0.063 0.000 0.985 338 V HN 0.410 nan 8.190 nan 0.000 0.443 339 F N 4.524 124.264 119.950 -0.351 0.000 2.427 339 F HA 0.595 5.124 4.527 0.003 0.000 0.346 339 F C -0.188 175.398 175.800 -0.358 0.000 1.120 339 F CA -0.948 56.722 58.000 -0.550 0.000 1.033 339 F CB 1.404 39.729 39.000 -1.125 0.000 1.126 339 F HN 0.492 nan 8.300 nan 0.000 0.462 340 D N 8.301 128.197 120.400 -0.839 0.000 2.438 340 D HA 0.343 4.985 4.640 0.003 0.000 0.257 340 D C -2.895 172.889 176.300 -0.860 0.000 1.148 340 D CA -2.372 51.224 54.000 -0.674 0.000 0.902 340 D CB 1.539 42.083 40.800 -0.427 0.000 1.062 340 D HN 0.152 nan 8.370 nan 0.000 0.518 341 P HA 0.084 nan 4.420 nan 0.000 0.268 341 P C 0.781 177.885 177.300 -0.326 0.000 1.541 341 P CA -0.232 62.472 63.100 -0.661 0.000 1.093 341 P CB 0.918 32.343 31.700 -0.458 0.000 1.551 342 V N 2.047 121.805 119.914 -0.261 0.000 3.646 342 V HA 0.245 4.367 4.120 0.003 0.000 0.277 342 V C 1.241 177.287 176.094 -0.081 0.000 1.274 342 V CA 0.411 62.625 62.300 -0.143 0.000 1.164 342 V CB -0.659 31.102 31.823 -0.104 0.000 0.926 342 V HN 0.489 nan 8.190 nan 0.000 0.442 346 A N 2.917 125.738 122.820 0.002 0.000 2.990 346 A HA 0.675 4.997 4.320 0.003 0.000 0.282 346 A C 0.572 178.160 177.584 0.006 0.000 1.688 346 A CA 0.648 52.688 52.037 0.005 0.000 1.391 346 A CB -1.711 17.291 19.000 0.004 0.000 1.112 346 A HN 2.016 nan 8.150 nan 0.000 0.588 347 T N -2.358 112.201 114.554 0.008 0.000 3.110 347 T HA -0.046 4.306 4.350 0.003 0.000 0.349 347 T C 0.104 174.811 174.700 0.011 0.000 1.756 347 T CA -0.101 62.005 62.100 0.010 0.000 1.010 347 T CB -0.126 68.748 68.868 0.010 0.000 1.937 347 T HN 0.244 nan 8.240 nan 0.000 0.530 348 E N 0.799 121.007 120.200 0.012 0.000 2.106 348 E HA -0.066 4.286 4.350 0.003 0.000 0.192 348 E C 1.971 178.581 176.600 0.016 0.000 0.984 348 E CA 2.035 58.444 56.400 0.014 0.000 0.806 348 E CB -0.410 29.298 29.700 0.014 0.000 0.750 348 E HN 0.780 nan 8.360 nan 0.000 0.458 349 T N 0.537 115.101 114.554 0.017 0.000 2.788 349 T HA -0.106 4.246 4.350 0.003 0.000 0.268 349 T C 1.985 176.698 174.700 0.022 0.000 1.044 349 T CA 1.047 63.159 62.100 0.020 0.000 1.139 349 T CB -0.033 68.848 68.868 0.021 0.000 0.867 349 T HN 0.109 nan 8.240 nan 0.000 0.454 350 R N 0.065 120.575 120.500 0.017 0.000 2.062 350 R HA 0.121 4.463 4.340 0.003 0.000 0.226 350 R C 2.421 178.731 176.300 0.017 0.000 1.125 350 R CA 0.717 56.827 56.100 0.016 0.000 0.966 350 R CB -0.570 29.734 30.300 0.007 0.000 0.861 350 R HN 0.231 nan 8.270 nan 0.000 0.433 351 L N 1.016 122.247 121.223 0.014 0.000 2.021 351 L HA -0.259 4.083 4.340 0.003 0.000 0.215 351 L C 2.013 178.893 176.870 0.015 0.000 1.074 351 L CA 1.747 56.596 54.840 0.016 0.000 0.760 351 L CB -0.515 41.555 42.059 0.017 0.000 0.889 351 L HN 0.204 nan 8.230 nan 0.000 0.433 352 L N -0.930 120.302 121.223 0.016 0.000 1.989 352 L HA -0.217 4.125 4.340 0.003 0.000 0.211 352 L C 2.575 179.447 176.870 0.005 0.000 1.071 352 L CA 2.102 56.950 54.840 0.013 0.000 0.749 352 L CB -1.159 40.912 42.059 0.020 0.000 0.890 352 L HN 0.479 nan 8.230 nan 0.000 0.431 353 L N 0.428 121.662 121.223 0.017 0.000 2.046 353 L HA -0.203 4.139 4.340 0.003 0.000 0.208 353 L C 2.200 179.073 176.870 0.005 0.000 1.077 353 L CA 1.692 56.545 54.840 0.023 0.000 0.747 353 L CB -0.940 41.148 42.059 0.048 0.000 0.896 353 L HN 0.274 nan 8.230 nan 0.000 0.432 354 N N 0.402 119.122 118.700 0.033 0.000 2.058 354 N HA -0.179 4.563 4.740 0.003 0.000 0.191 354 N C 1.642 177.129 175.510 -0.038 0.000 1.037 354 N CA 1.945 55.041 53.050 0.078 0.000 0.848 354 N CB -0.676 37.872 38.487 0.102 0.000 1.021 354 N HN 0.540 nan 8.380 nan 0.000 0.422 355 N N 0.452 119.125 118.700 -0.044 0.000 2.205 355 N HA -0.146 4.596 4.740 0.003 0.000 0.186 355 N C 1.615 177.031 175.510 -0.156 0.000 1.015 355 N CA 0.807 53.816 53.050 -0.069 0.000 0.862 355 N CB 0.011 38.483 38.487 -0.024 0.000 0.986 355 N HN 0.290 nan 8.380 nan 0.000 0.429 356 K N 1.076 121.356 120.400 -0.200 0.000 2.057 356 K HA -0.035 4.287 4.320 0.003 0.000 0.206 356 K C 1.840 177.884 176.600 -0.927 0.000 1.050 356 K CA 0.746 56.802 56.287 -0.385 0.000 0.935 356 K CB 0.056 32.424 32.500 -0.219 0.000 0.715 356 K HN 0.129 nan 8.250 nan 0.000 0.439 357 L N 0.797 121.622 121.223 -0.663 0.000 2.093 357 L HA -0.139 4.203 4.340 0.003 0.000 0.208 357 L C 2.079 178.696 176.870 -0.422 0.000 1.085 357 L CA 0.820 55.278 54.840 -0.636 0.000 0.755 357 L CB -0.258 41.697 42.059 -0.172 0.000 0.904 357 L HN 0.198 nan 8.230 nan 0.000 0.435 358 L N -0.210 120.811 121.223 -0.338 0.000 2.642 358 L HA -0.116 4.225 4.340 0.003 0.000 0.236 358 L C 1.943 178.737 176.870 -0.127 0.000 1.169 358 L CA 1.209 55.931 54.840 -0.196 0.000 0.851 358 L CB -0.660 41.240 42.059 -0.265 0.000 0.968 358 L HN 0.455 nan 8.230 nan 0.000 0.453 359 T N -6.072 108.377 114.554 -0.174 0.000 3.084 359 T HA 0.145 4.497 4.350 0.003 0.000 0.270 359 T C 1.177 175.984 174.700 0.178 0.000 1.008 359 T CA -0.243 61.883 62.100 0.045 0.000 0.900 359 T CB -0.236 68.698 68.868 0.110 0.000 1.084 359 T HN 0.175 nan 8.240 nan 0.000 0.538 360 F N 1.640 121.562 119.950 -0.046 0.000 2.569 360 F HA 0.464 4.993 4.527 0.003 0.000 0.295 360 F C 1.722 177.407 175.800 -0.192 0.000 1.115 360 F CA -0.082 57.860 58.000 -0.096 0.000 1.450 360 F CB 0.515 39.485 39.000 -0.049 0.000 1.107 360 F HN 0.524 nan 8.300 nan 0.000 0.563 361 G N -0.776 107.932 108.800 -0.154 0.000 2.490 361 G HA2 0.223 4.185 3.960 0.003 0.000 0.308 361 G HA3 0.223 4.185 3.960 0.003 0.000 0.308 361 G C -1.935 172.627 174.900 -0.564 0.000 1.286 361 G CA -0.592 44.334 45.100 -0.291 0.000 0.825 361 G HN -0.275 nan 8.290 nan 0.000 0.479 362 Q N 0.186 119.713 119.800 -0.454 0.000 2.314 362 Q HA 0.502 4.844 4.340 0.003 0.000 0.259 362 Q C -1.213 174.455 176.000 -0.552 0.000 0.951 362 Q CA -0.311 55.184 55.803 -0.513 0.000 0.909 362 Q CB 1.232 29.723 28.738 -0.412 0.000 1.236 362 Q HN 0.357 nan 8.270 nan 0.000 0.444 363 F N 0.549 120.395 119.950 -0.174 0.000 2.404 363 F HA 0.175 4.704 4.527 0.003 0.000 0.345 363 F C 1.656 177.469 175.800 0.021 0.000 1.110 363 F CA -0.381 57.582 58.000 -0.062 0.000 1.130 363 F CB 1.346 40.306 39.000 -0.066 0.000 1.129 363 F HN 0.463 nan 8.300 nan 0.000 0.500 364 S N 0.828 116.748 115.700 0.366 0.000 2.428 364 S HA -0.090 4.381 4.470 0.003 0.000 0.230 364 S C 0.188 174.961 174.600 0.288 0.000 1.014 364 S CA 0.369 58.811 58.200 0.403 0.000 0.957 364 S CB 0.010 63.408 63.200 0.330 0.000 0.784 364 S HN 0.686 nan 8.310 nan 0.000 0.499 365 C N 1.093 120.534 119.300 0.235 0.000 2.811 365 C HA 0.609 5.071 4.460 0.003 0.000 0.352 365 C C -1.425 173.635 174.990 0.117 0.000 1.098 365 C CA -1.185 57.935 59.018 0.169 0.000 1.295 365 C CB -0.051 27.762 27.740 0.122 0.000 1.758 365 C HN 0.395 nan 8.230 nan 0.000 0.488 366 I N 5.528 126.166 120.570 0.113 0.000 2.354 366 I HA 0.471 4.643 4.170 0.003 0.000 0.292 366 I C -0.190 175.939 176.117 0.019 0.000 0.989 366 I CA -0.212 61.127 61.300 0.065 0.000 1.188 366 I CB 1.406 39.469 38.000 0.105 0.000 1.342 366 I HN 0.575 nan 8.210 nan 0.000 0.457 367 K N 5.392 125.749 120.400 -0.070 0.000 2.376 367 K HA 0.776 5.098 4.320 0.003 0.000 0.257 367 K C -0.851 175.680 176.600 -0.115 0.000 0.939 367 K CA -0.366 55.872 56.287 -0.080 0.000 0.809 367 K CB 2.148 34.574 32.500 -0.122 0.000 1.121 367 K HN 0.853 nan 8.250 nan 0.000 0.425 368 G N 1.930 110.695 108.800 -0.058 0.000 2.721 368 G HA2 0.322 4.284 3.960 0.003 0.000 0.296 368 G HA3 0.322 4.284 3.960 0.003 0.000 0.296 368 G C -1.620 173.272 174.900 -0.013 0.000 1.383 368 G CA -0.806 44.259 45.100 -0.059 0.000 0.788 368 G HN 0.716 nan 8.290 nan 0.000 0.500 369 N N -1.457 117.240 118.700 -0.005 0.000 2.402 369 N HA 0.338 5.080 4.740 0.003 0.000 0.294 369 N C 1.457 176.994 175.510 0.046 0.000 1.203 369 N CA 0.240 53.307 53.050 0.028 0.000 0.838 369 N CB 1.549 40.047 38.487 0.017 0.000 1.306 369 N HN 0.866 nan 8.380 nan 0.000 0.510 370 S N 1.343 117.087 115.700 0.072 0.000 2.507 370 S HA -0.380 4.092 4.470 0.003 0.000 0.327 370 S C 1.688 176.318 174.600 0.050 0.000 1.255 370 S CA 2.509 60.753 58.200 0.074 0.000 1.276 370 S CB -1.529 61.714 63.200 0.073 0.000 1.296 370 S HN 0.664 nan 8.310 nan 0.000 0.459 371 S N 2.397 118.118 115.700 0.035 0.000 2.343 371 S HA -0.129 4.343 4.470 0.003 0.000 0.219 371 S C 2.007 176.619 174.600 0.021 0.000 1.033 371 S CA 1.537 59.752 58.200 0.025 0.000 1.014 371 S CB -0.653 62.557 63.200 0.017 0.000 0.915 371 S HN 0.792 nan 8.310 nan 0.000 0.435 372 E N 0.629 120.834 120.200 0.010 0.000 2.153 372 E HA -0.090 4.262 4.350 0.003 0.000 0.194 372 E C 1.811 178.423 176.600 0.019 0.000 0.988 372 E CA 0.793 57.192 56.400 -0.002 0.000 0.811 372 E CB -0.179 29.498 29.700 -0.037 0.000 0.746 372 E HN 0.367 nan 8.360 nan 0.000 0.466 373 I N 0.890 121.481 120.570 0.036 0.000 2.406 373 I HA -0.150 4.022 4.170 0.003 0.000 0.249 373 I C 2.326 178.481 176.117 0.064 0.000 1.122 373 I CA 0.948 62.285 61.300 0.060 0.000 1.431 373 I CB -0.709 37.338 38.000 0.079 0.000 1.087 373 I HN 0.157 nan 8.210 nan 0.000 0.424 374 L N 0.456 121.710 121.223 0.052 0.000 2.046 374 L HA -0.124 4.218 4.340 0.003 0.000 0.208 374 L C 2.664 179.562 176.870 0.046 0.000 1.077 374 L CA 1.552 56.418 54.840 0.044 0.000 0.747 374 L CB -1.155 40.925 42.059 0.034 0.000 0.896 374 L HN 0.263 nan 8.230 nan 0.000 0.432 375 G N 0.057 108.883 108.800 0.043 0.000 2.446 375 G HA2 -0.233 3.729 3.960 0.003 0.000 0.217 375 G HA3 -0.233 3.729 3.960 0.003 0.000 0.217 375 G C 1.647 176.587 174.900 0.067 0.000 1.168 375 G CA 0.556 45.683 45.100 0.044 0.000 0.771 375 G HN 0.222 nan 8.290 nan 0.000 0.551 376 L N 0.545 121.818 121.223 0.083 0.000 2.141 376 L HA 0.011 4.353 4.340 0.003 0.000 0.209 376 L C 3.207 180.191 176.870 0.190 0.000 1.094 376 L CA 0.860 55.785 54.840 0.142 0.000 0.763 376 L CB -0.128 42.010 42.059 0.131 0.000 0.908 376 L HN 0.326 nan 8.230 nan 0.000 0.437 377 A N -0.978 121.918 122.820 0.126 0.000 2.119 377 A HA -0.068 4.254 4.320 0.003 0.000 0.216 377 A C 0.689 178.310 177.584 0.061 0.000 1.152 377 A CA 0.227 52.321 52.037 0.095 0.000 0.708 377 A CB -0.112 18.928 19.000 0.067 0.000 0.805 377 A HN 0.506 nan 8.150 nan 0.000 0.460 378 E N -2.354 117.883 120.200 0.061 0.000 2.266 378 E HA -0.166 4.185 4.350 0.003 0.000 0.209 378 E C 0.361 176.977 176.600 0.026 0.000 1.286 378 E CA 0.020 56.445 56.400 0.042 0.000 0.677 378 E CB -2.755 26.967 29.700 0.036 0.000 1.173 378 E HN 1.057 nan 8.360 nan 0.000 0.384 395 N N -0.193 118.498 118.700 -0.016 0.000 2.372 395 N HA 0.311 5.052 4.740 0.003 0.000 0.242 395 N C 0.965 176.381 175.510 -0.156 0.000 1.124 395 N CA 0.650 53.679 53.050 -0.035 0.000 0.824 395 N CB 0.259 38.714 38.487 -0.053 0.000 1.468 395 N HN 0.569 nan 8.380 nan 0.000 0.470 396 E N 0.235 120.353 120.200 -0.137 0.000 2.208 396 E HA -0.086 4.265 4.350 0.003 0.000 0.193 396 E C 1.421 177.918 176.600 -0.171 0.000 0.988 396 E CA 0.521 56.818 56.400 -0.172 0.000 0.828 396 E CB 0.156 29.791 29.700 -0.109 0.000 0.763 396 E HN 0.182 nan 8.360 nan 0.000 0.478 397 L N 0.978 122.132 121.223 -0.115 0.000 2.056 397 L HA -0.127 4.215 4.340 0.003 0.000 0.207 397 L C 1.978 178.786 176.870 -0.103 0.000 1.078 397 L CA 1.472 56.261 54.840 -0.085 0.000 0.749 397 L CB -0.256 41.778 42.059 -0.042 0.000 0.901 397 L HN 0.116 nan 8.230 nan 0.000 0.433 398 L N -0.914 120.240 121.223 -0.114 0.000 2.079 398 L HA -0.262 4.080 4.340 0.003 0.000 0.210 398 L C 2.533 179.235 176.870 -0.279 0.000 1.081 398 L CA 1.368 56.148 54.840 -0.100 0.000 0.752 398 L CB -0.525 41.564 42.059 0.051 0.000 0.896 398 L HN 0.319 nan 8.230 nan 0.000 0.433 399 I N -0.668 119.570 120.570 -0.553 0.000 2.179 399 I HA -0.316 3.856 4.170 0.003 0.000 0.242 399 I C 2.667 178.640 176.117 -0.240 0.000 1.088 399 I CA 1.369 62.321 61.300 -0.579 0.000 1.357 399 I CB -0.435 37.205 38.000 -0.601 0.000 1.051 399 I HN 0.444 nan 8.210 nan 0.000 0.409 400 Q N 1.028 120.723 119.800 -0.176 0.000 2.050 400 Q HA -0.227 4.115 4.340 0.003 0.000 0.202 400 Q C 2.352 178.317 176.000 -0.059 0.000 0.980 400 Q CA 2.126 57.869 55.803 -0.100 0.000 0.840 400 Q CB -0.038 28.650 28.738 -0.083 0.000 0.898 400 Q HN 0.535 nan 8.270 nan 0.000 0.424 401 A N -0.037 122.755 122.820 -0.048 0.000 1.902 401 A HA -0.170 4.152 4.320 0.003 0.000 0.217 401 A C 2.220 179.824 177.584 0.033 0.000 1.181 401 A CA 1.957 53.995 52.037 0.001 0.000 0.623 401 A CB -0.996 18.012 19.000 0.014 0.000 0.818 401 A HN 0.469 nan 8.150 nan 0.000 0.443 402 T N 0.198 114.768 114.554 0.027 0.000 2.759 402 T HA -0.149 4.203 4.350 0.003 0.000 0.269 402 T C 1.888 176.640 174.700 0.087 0.000 1.042 402 T CA 1.708 63.857 62.100 0.082 0.000 1.140 402 T CB -0.201 68.737 68.868 0.117 0.000 0.864 402 T HN 0.527 nan 8.240 nan 0.000 0.455 403 K N 0.552 120.979 120.400 0.044 0.000 2.057 403 K HA 0.057 4.379 4.320 0.003 0.000 0.206 403 K C 2.275 178.922 176.600 0.078 0.000 1.050 403 K CA 1.003 57.321 56.287 0.051 0.000 0.935 403 K CB -0.371 32.128 32.500 -0.002 0.000 0.715 403 K HN 0.347 nan 8.250 nan 0.000 0.439 404 I N 0.954 121.554 120.570 0.050 0.000 2.163 404 I HA -0.291 3.881 4.170 0.003 0.000 0.243 404 I C 2.350 178.532 176.117 0.108 0.000 1.085 404 I CA 1.127 62.464 61.300 0.061 0.000 1.347 404 I CB -0.318 37.699 38.000 0.029 0.000 1.044 404 I HN -0.091 nan 8.210 nan 0.000 0.408 405 V N 0.877 120.871 119.914 0.133 0.000 2.295 405 V HA -0.293 3.828 4.120 0.003 0.000 0.246 405 V C 2.709 178.937 176.094 0.224 0.000 1.049 405 V CA 1.975 64.404 62.300 0.215 0.000 1.024 405 V CB -0.996 30.962 31.823 0.225 0.000 0.648 405 V HN 0.501 nan 8.190 nan 0.000 0.447 406 A N -0.543 122.388 122.820 0.183 0.000 1.883 406 A HA -0.283 4.038 4.320 0.003 0.000 0.217 406 A C 2.148 179.814 177.584 0.137 0.000 1.186 406 A CA 2.319 54.458 52.037 0.169 0.000 0.624 406 A CB -0.801 18.290 19.000 0.153 0.000 0.822 406 A HN 0.525 nan 8.150 nan 0.000 0.444 407 F N 0.293 120.239 119.950 -0.007 0.000 2.075 407 F HA -0.144 4.385 4.527 0.003 0.000 0.297 407 F C 2.284 178.001 175.800 -0.138 0.000 1.113 407 F CA 2.306 60.270 58.000 -0.060 0.000 1.218 407 F CB -0.138 38.825 39.000 -0.062 0.000 0.984 407 F HN 0.180 nan 8.300 nan 0.000 0.472 408 K N -0.148 120.210 120.400 -0.071 0.000 2.034 408 K HA -0.247 4.075 4.320 0.003 0.000 0.214 408 K C 1.305 177.542 176.600 -0.606 0.000 1.051 408 K CA 2.258 58.310 56.287 -0.392 0.000 0.931 408 K CB -0.683 31.481 32.500 -0.561 0.000 0.715 408 K HN 0.450 nan 8.250 nan 0.000 0.446 409 Y N 0.968 121.193 120.300 -0.126 0.000 2.532 409 Y HA 0.229 4.781 4.550 0.003 0.000 0.283 409 Y C -0.390 175.373 175.900 -0.229 0.000 1.181 409 Y CA -0.545 57.468 58.100 -0.145 0.000 1.256 409 Y CB 0.450 38.896 38.460 -0.024 0.000 1.112 409 Y HN -0.129 nan 8.280 nan 0.000 0.521 410 K N 1.602 121.840 120.400 -0.270 0.000 4.418 410 K HA -0.222 4.100 4.320 0.003 0.000 0.285 410 K C -0.204 176.359 176.600 -0.062 0.000 0.874 410 K CA 1.083 57.170 56.287 -0.332 0.000 0.844 410 K CB -1.370 30.604 32.500 -0.878 0.000 1.691 410 K HN 0.471 nan 8.250 nan 0.000 0.433 411 T N -1.618 112.978 114.554 0.070 0.000 2.786 411 T HA 0.373 4.725 4.350 0.003 0.000 0.316 411 T C -1.034 173.780 174.700 0.190 0.000 1.503 411 T CA -0.567 61.635 62.100 0.170 0.000 1.019 411 T CB 1.445 70.420 68.868 0.177 0.000 1.415 411 T HN -0.019 nan 8.240 nan 0.000 0.496 412 V N 2.936 122.986 119.914 0.227 0.000 2.439 412 V HA 0.591 4.713 4.120 0.003 0.000 0.271 412 V C 0.781 176.997 176.094 0.203 0.000 1.040 412 V CA -0.196 62.244 62.300 0.234 0.000 1.002 412 V CB 0.217 32.213 31.823 0.289 0.000 1.000 412 V HN 0.982 nan 8.190 nan 0.000 0.477 413 A N 5.578 128.515 122.820 0.194 0.000 2.304 413 A HA 0.779 5.101 4.320 0.003 0.000 0.323 413 A C -0.583 177.102 177.584 0.168 0.000 1.195 413 A CA -0.500 51.638 52.037 0.167 0.000 0.826 413 A CB 1.287 20.388 19.000 0.168 0.000 1.184 413 A HN 0.619 nan 8.150 nan 0.000 0.496 414 V N 1.767 121.756 119.914 0.124 0.000 2.459 414 V HA 0.418 4.540 4.120 0.003 0.000 0.295 414 V C -0.286 175.869 176.094 0.102 0.000 1.029 414 V CA -0.534 61.835 62.300 0.114 0.000 0.874 414 V CB 1.338 33.196 31.823 0.058 0.000 0.985 414 V HN 1.016 nan 8.190 nan 0.000 0.438 415 C N 5.913 125.304 119.300 0.151 0.000 2.321 415 C HA 0.673 5.135 4.460 0.003 0.000 0.323 415 C C 0.761 175.819 174.990 0.114 0.000 1.191 415 C CA -0.439 58.672 59.018 0.155 0.000 1.455 415 C CB -0.229 27.665 27.740 0.257 0.000 2.083 415 C HN 1.025 nan 8.230 nan 0.000 0.442 416 T N 3.343 117.928 114.554 0.052 0.000 2.910 416 T HA 0.776 5.128 4.350 0.003 0.000 0.293 416 T C 0.545 175.272 174.700 0.044 0.000 1.015 416 T CA 0.379 62.491 62.100 0.021 0.000 1.094 416 T CB 1.608 70.472 68.868 -0.007 0.000 0.968 416 T HN 1.486 nan 8.240 nan 0.000 0.521 417 G N 0.907 109.722 108.800 0.025 0.000 2.474 417 G HA2 0.270 4.231 3.960 0.003 0.000 0.234 417 G HA3 0.270 4.231 3.960 0.003 0.000 0.234 417 G C 0.185 175.093 174.900 0.014 0.000 1.204 417 G CA -0.009 45.121 45.100 0.050 0.000 0.939 417 G HN 0.671 nan 8.290 nan 0.000 0.491 418 E N -0.907 119.316 120.200 0.039 0.000 2.031 418 E HA 0.062 4.414 4.350 0.003 0.000 0.193 418 E C 0.050 176.495 176.600 -0.258 0.000 0.994 418 E CA 0.783 57.135 56.400 -0.080 0.000 0.800 418 E CB -0.104 29.583 29.700 -0.022 0.000 0.752 418 E HN 0.279 nan 8.360 nan 0.000 0.447 419 F N 1.430 121.280 119.950 -0.168 0.000 2.404 419 F HA 0.269 4.798 4.527 0.003 0.000 0.339 419 F C 0.045 175.497 175.800 -0.581 0.000 1.105 419 F CA -1.108 56.661 58.000 -0.385 0.000 1.087 419 F CB 1.061 39.737 39.000 -0.539 0.000 1.143 419 F HN -0.159 nan 8.300 nan 0.000 0.491 420 D N 3.166 123.367 120.400 -0.332 0.000 2.193 420 D HA 0.288 4.930 4.640 0.003 0.000 0.244 420 D C -0.817 175.252 176.300 -0.385 0.000 1.064 420 D CA -0.046 53.785 54.000 -0.280 0.000 0.845 420 D CB 1.475 42.226 40.800 -0.082 0.000 1.148 420 D HN 0.210 nan 8.370 nan 0.000 0.464 421 F N 1.510 121.540 119.950 0.134 0.000 2.458 421 F HA 0.467 4.995 4.527 0.003 0.000 0.336 421 F C 0.313 176.192 175.800 0.133 0.000 1.114 421 F CA -1.039 57.039 58.000 0.130 0.000 0.987 421 F CB 1.286 40.351 39.000 0.107 0.000 1.130 421 F HN 0.041 nan 8.300 nan 0.000 0.458 422 I N 2.959 123.733 120.570 0.340 0.000 2.418 422 I HA 0.620 4.792 4.170 0.003 0.000 0.287 422 I C -0.437 175.912 176.117 0.388 0.000 1.008 422 I CA -0.407 61.089 61.300 0.327 0.000 1.104 422 I CB 1.779 39.951 38.000 0.287 0.000 1.264 422 I HN 0.667 nan 8.210 nan 0.000 0.438 423 A N 3.939 126.939 122.820 0.301 0.000 2.355 423 A HA 0.650 4.972 4.320 0.003 0.000 0.317 423 A C -1.109 176.537 177.584 0.105 0.000 1.094 423 A CA -0.538 51.607 52.037 0.180 0.000 0.764 423 A CB 1.050 20.130 19.000 0.133 0.000 1.230 423 A HN 0.603 nan 8.150 nan 0.000 0.448 424 D N 2.304 122.609 120.400 -0.159 0.000 2.412 424 D HA 0.445 5.087 4.640 0.003 0.000 0.224 424 D C 0.841 177.115 176.300 -0.043 0.000 1.093 424 D CA 0.292 54.168 54.000 -0.207 0.000 0.850 424 D CB 1.180 41.552 40.800 -0.715 0.000 1.046 424 D HN 0.522 nan 8.370 nan 0.000 0.507 425 G N 2.007 110.849 108.800 0.069 0.000 3.393 425 G HA2 -0.056 3.906 3.960 0.003 0.000 0.255 425 G HA3 -0.056 3.906 3.960 0.003 0.000 0.255 425 G C 1.268 176.222 174.900 0.089 0.000 1.097 425 G CA 0.297 45.468 45.100 0.117 0.000 0.780 425 G HN 0.532 nan 8.290 nan 0.000 0.540 426 T N -0.817 113.823 114.554 0.144 0.000 2.995 426 T HA 0.016 4.368 4.350 0.003 0.000 0.269 426 T C 1.591 176.456 174.700 0.275 0.000 1.091 426 T CA 0.391 62.658 62.100 0.278 0.000 1.128 426 T CB -0.345 68.727 68.868 0.341 0.000 0.891 426 T HN 0.559 nan 8.240 nan 0.000 0.492 427 I N 1.968 122.639 120.570 0.167 0.000 6.572 427 I HA -0.295 3.877 4.170 0.003 0.000 0.126 427 I C 0.408 176.613 176.117 0.148 0.000 1.771 427 I CA 0.912 62.306 61.300 0.158 0.000 2.241 427 I CB -2.237 35.881 38.000 0.197 0.000 3.401 427 I HN 0.513 nan 8.210 nan 0.000 0.227 428 E N -0.952 119.311 120.200 0.106 0.000 3.170 428 E HA -0.303 4.049 4.350 0.003 0.000 0.284 428 E C 1.213 177.835 176.600 0.037 0.000 0.967 428 E CA 0.747 57.178 56.400 0.051 0.000 0.919 428 E CB -1.636 28.081 29.700 0.029 0.000 1.469 428 E HN 1.261 nan 8.360 nan 0.000 0.444 429 G N 0.398 109.263 108.800 0.108 0.000 2.160 429 G HA2 -0.342 3.620 3.960 0.003 0.000 0.251 429 G HA3 -0.342 3.620 3.960 0.003 0.000 0.251 429 G C 0.069 174.951 174.900 -0.030 0.000 1.008 429 G CA 0.611 45.690 45.100 -0.034 0.000 0.724 429 G HN 0.082 nan 8.290 nan 0.000 0.514 430 K N 0.126 120.600 120.400 0.123 0.000 2.297 430 K HA 0.493 4.815 4.320 0.003 0.000 0.286 430 K C 0.089 176.845 176.600 0.261 0.000 1.053 430 K CA -0.220 56.121 56.287 0.089 0.000 0.940 430 K CB 0.789 33.337 32.500 0.080 0.000 1.019 430 K HN 0.668 nan 8.250 nan 0.000 0.475 431 Y N -1.558 118.821 120.300 0.132 0.000 2.581 431 Y HA 0.645 5.197 4.550 0.003 0.000 0.345 431 Y C -0.427 175.525 175.900 0.087 0.000 1.036 431 Y CA -1.121 57.072 58.100 0.155 0.000 1.042 431 Y CB 1.723 40.301 38.460 0.197 0.000 1.289 431 Y HN 0.549 nan 8.280 nan 0.000 0.471 432 S N 1.852 117.713 115.700 0.268 0.000 2.588 432 S HA 0.668 5.140 4.470 0.003 0.000 0.269 432 S C -1.700 173.004 174.600 0.173 0.000 1.157 432 S CA -1.149 57.146 58.200 0.159 0.000 0.824 432 S CB 1.110 64.350 63.200 0.066 0.000 1.126 432 S HN 0.888 nan 8.310 nan 0.000 0.464 433 L N 2.171 123.473 121.223 0.132 0.000 2.371 433 L HA 0.524 4.866 4.340 0.003 0.000 0.272 433 L C 1.321 178.240 176.870 0.081 0.000 1.124 433 L CA -0.170 54.733 54.840 0.106 0.000 0.816 433 L CB 1.033 43.151 42.059 0.098 0.000 1.129 433 L HN 1.117 nan 8.230 nan 0.000 0.448 434 S N -0.123 115.618 115.700 0.068 0.000 3.270 434 S HA -0.297 4.175 4.470 0.003 0.000 0.330 434 S C 0.661 175.293 174.600 0.053 0.000 1.222 434 S CA 1.959 60.192 58.200 0.054 0.000 0.971 434 S CB -0.670 62.569 63.200 0.065 0.000 1.007 434 S HN 0.921 nan 8.310 nan 0.000 0.614 435 K N -1.021 119.415 120.400 0.059 0.000 4.224 435 K HA 0.832 5.154 4.320 0.003 0.000 0.207 435 K C 1.401 178.035 176.600 0.058 0.000 1.175 435 K CA 0.832 57.152 56.287 0.056 0.000 1.769 435 K CB -0.886 31.648 32.500 0.058 0.000 2.478 435 K HN 1.003 nan 8.250 nan 0.000 0.507 436 G N -1.212 107.632 108.800 0.073 0.000 3.420 436 G HA2 0.264 4.226 3.960 0.003 0.000 0.142 436 G HA3 0.264 4.226 3.960 0.003 0.000 0.142 436 G C 0.014 174.984 174.900 0.117 0.000 1.209 436 G CA 0.636 45.791 45.100 0.092 0.000 1.454 436 G HN 0.605 nan 8.290 nan 0.000 0.728 437 T N 2.967 117.606 114.554 0.141 0.000 2.517 437 T HA -0.007 4.345 4.350 0.003 0.000 0.229 437 T C 0.010 174.770 174.700 0.101 0.000 1.039 437 T CA 0.386 62.575 62.100 0.148 0.000 1.186 437 T CB -0.396 68.616 68.868 0.240 0.000 1.016 437 T HN 0.344 nan 8.240 nan 0.000 0.475 438 N N 3.705 122.457 118.700 0.086 0.000 2.605 438 N HA 0.076 4.818 4.740 0.003 0.000 0.282 438 N C 0.851 176.388 175.510 0.045 0.000 1.206 438 N CA -0.003 53.082 53.050 0.057 0.000 1.074 438 N CB 0.482 38.998 38.487 0.048 0.000 1.434 438 N HN 0.730 nan 8.380 nan 0.000 0.506 439 G N 1.366 110.185 108.800 0.032 0.000 2.726 439 G HA2 -0.007 3.955 3.960 0.003 0.000 0.283 439 G HA3 -0.007 3.955 3.960 0.003 0.000 0.283 439 G C 0.167 175.072 174.900 0.008 0.000 0.689 439 G CA -0.226 44.889 45.100 0.025 0.000 2.087 439 G HN 0.226 nan 8.290 nan 0.000 0.546 440 T N 1.674 116.251 114.554 0.038 0.000 2.863 440 T HA 0.387 4.739 4.350 0.003 0.000 0.299 440 T C 0.960 175.614 174.700 -0.077 0.000 0.973 440 T CA -0.262 61.852 62.100 0.023 0.000 0.994 440 T CB 0.630 69.561 68.868 0.105 0.000 0.961 440 T HN 0.602 nan 8.240 nan 0.000 0.552 441 S N 2.330 117.901 115.700 -0.215 0.000 2.707 441 S HA 0.360 4.832 4.470 0.003 0.000 0.276 441 S C 1.651 175.831 174.600 -0.701 0.000 1.179 441 S CA -0.878 57.032 58.200 -0.483 0.000 0.992 441 S CB 0.831 63.855 63.200 -0.294 0.000 1.030 441 S HN 0.221 nan 8.310 nan 0.000 0.554 442 V N 1.735 121.095 119.914 -0.923 0.000 2.363 442 V HA -0.199 3.923 4.120 0.003 0.000 0.254 442 V C 2.681 178.609 176.094 -0.278 0.000 1.074 442 V CA 2.445 64.394 62.300 -0.584 0.000 1.069 442 V CB -1.028 30.584 31.823 -0.353 0.000 0.659 442 V HN 0.842 nan 8.190 nan 0.000 0.455 443 E N 0.710 120.772 120.200 -0.230 0.000 2.110 443 E HA -0.168 4.184 4.350 0.003 0.000 0.193 443 E C 1.258 177.797 176.600 -0.101 0.000 0.988 443 E CA 1.559 57.878 56.400 -0.136 0.000 0.804 443 E CB -0.355 29.276 29.700 -0.115 0.000 0.745 443 E HN 0.950 nan 8.360 nan 0.000 0.458 444 D N 0.010 120.345 120.400 -0.108 0.000 2.593 444 D HA 0.135 4.777 4.640 0.003 0.000 0.241 444 D C 0.724 177.000 176.300 -0.040 0.000 1.257 444 D CA -0.339 53.624 54.000 -0.063 0.000 0.828 444 D CB -0.775 39.992 40.800 -0.056 0.000 1.049 444 D HN 0.166 nan 8.370 nan 0.000 0.490 445 I N -2.739 117.809 120.570 -0.037 0.000 2.612 445 I HA 0.474 4.646 4.170 0.003 0.000 0.295 445 I C -2.147 173.956 176.117 -0.023 0.000 1.011 445 I CA -2.510 58.782 61.300 -0.013 0.000 1.326 445 I CB 0.359 38.377 38.000 0.030 0.000 1.427 445 I HN -0.302 nan 8.210 nan 0.000 0.537 446 P HA -0.020 nan 4.420 nan 0.000 0.262 446 P C -0.847 176.439 177.300 -0.024 0.000 1.199 446 P CA -0.053 63.010 63.100 -0.062 0.000 0.763 446 P CB 0.440 31.988 31.700 -0.254 0.000 0.790 447 C N 5.483 124.853 119.300 0.117 0.000 2.432 447 C HA 0.528 4.990 4.460 0.003 0.000 0.334 447 C C -0.060 175.088 174.990 0.264 0.000 1.155 447 C CA -0.386 58.744 59.018 0.187 0.000 1.335 447 C CB 0.314 28.125 27.740 0.119 0.000 1.964 447 C HN 0.552 nan 8.230 nan 0.000 0.444 448 V N 3.832 123.942 119.914 0.326 0.000 2.975 448 V HA 1.032 5.154 4.120 0.003 0.000 0.318 448 V C 0.100 176.372 176.094 0.296 0.000 1.077 448 V CA -0.194 62.258 62.300 0.253 0.000 1.000 448 V CB 1.557 33.489 31.823 0.182 0.000 1.066 448 V HN 1.333 nan 8.190 nan 0.000 0.452 449 A N 1.702 124.667 122.820 0.241 0.000 2.380 449 A HA 0.900 5.222 4.320 0.003 0.000 0.315 449 A C -0.930 176.721 177.584 0.112 0.000 1.101 449 A CA -0.720 51.454 52.037 0.228 0.000 0.771 449 A CB 2.036 21.245 19.000 0.347 0.000 1.287 449 A HN 1.439 nan 8.150 nan 0.000 0.436 450 V N 2.371 122.306 119.914 0.036 0.000 2.488 450 V HA 0.446 4.568 4.120 0.003 0.000 0.293 450 V C -0.911 175.159 176.094 -0.039 0.000 1.027 450 V CA -0.407 61.904 62.300 0.017 0.000 0.862 450 V CB 1.264 33.093 31.823 0.011 0.000 1.008 450 V HN 1.072 nan 8.190 nan 0.000 0.428 451 E N 3.808 123.979 120.200 -0.048 0.000 2.299 451 E HA 0.916 5.268 4.350 0.003 0.000 0.265 451 E C -0.202 176.303 176.600 -0.159 0.000 0.911 451 E CA -0.887 55.377 56.400 -0.228 0.000 0.789 451 E CB 2.447 31.885 29.700 -0.436 0.000 1.246 451 E HN 0.596 nan 8.360 nan 0.000 0.427 452 A N 1.616 124.313 122.820 -0.204 0.000 2.758 452 A HA 0.659 4.981 4.320 0.003 0.000 0.223 452 A C 0.661 178.165 177.584 -0.132 0.000 0.877 452 A CA -0.048 51.917 52.037 -0.118 0.000 1.152 452 A CB -0.583 18.375 19.000 -0.071 0.000 1.239 452 A HN 1.321 nan 8.150 nan 0.000 0.470 453 G N 0.999 109.681 108.800 -0.196 0.000 2.806 453 G HA2 -0.108 3.854 3.960 0.003 0.000 0.236 453 G HA3 -0.108 3.854 3.960 0.003 0.000 0.236 453 G C -2.250 172.561 174.900 -0.149 0.000 1.387 453 G CA -0.295 44.709 45.100 -0.160 0.000 0.884 453 G HN 0.609 nan 8.290 nan 0.000 0.560 454 P HA 0.536 nan 4.420 nan 0.000 0.269 454 P C 0.151 177.416 177.300 -0.058 0.000 1.215 454 P CA 0.105 63.162 63.100 -0.072 0.000 0.780 454 P CB 0.843 32.517 31.700 -0.044 0.000 0.898 466 C N 2.270 121.485 119.300 -0.141 0.000 2.576 466 C HA 0.378 4.840 4.460 0.003 0.000 0.267 466 C C 2.731 177.570 174.990 -0.252 0.000 1.364 466 C CA 0.983 59.813 59.018 -0.314 0.000 1.723 466 C CB -0.812 26.474 27.740 -0.756 0.000 1.778 466 C HN 0.421 nan 8.230 nan 0.000 0.572 467 S N 1.075 116.650 115.700 -0.208 0.000 2.425 467 S HA -0.058 4.414 4.470 0.003 0.000 0.225 467 S C 1.719 176.082 174.600 -0.394 0.000 1.024 467 S CA 0.492 58.528 58.200 -0.273 0.000 0.951 467 S CB -0.198 62.952 63.200 -0.084 0.000 0.796 467 S HN 0.587 nan 8.310 nan 0.000 0.498 468 L N 2.547 123.303 121.223 -0.778 0.000 2.083 468 L HA 0.031 4.373 4.340 0.003 0.000 0.209 468 L C 2.165 178.810 176.870 -0.375 0.000 1.083 468 L CA 1.908 56.245 54.840 -0.837 0.000 0.752 468 L CB -1.338 40.213 42.059 -0.846 0.000 0.899 468 L HN 0.286 nan 8.230 nan 0.000 0.433 469 G N -1.249 107.366 108.800 -0.308 0.000 2.491 469 G HA2 -0.304 3.658 3.960 0.003 0.000 0.218 469 G HA3 -0.304 3.658 3.960 0.003 0.000 0.218 469 G C 1.533 176.328 174.900 -0.174 0.000 1.180 469 G CA 1.026 45.991 45.100 -0.226 0.000 0.774 469 G HN 0.506 nan 8.290 nan 0.000 0.562 470 S N 0.202 115.818 115.700 -0.140 0.000 2.399 470 S HA -0.096 4.376 4.470 0.003 0.000 0.231 470 S C 2.437 177.014 174.600 -0.039 0.000 1.022 470 S CA 1.635 59.811 58.200 -0.041 0.000 0.983 470 S CB -0.369 62.884 63.200 0.090 0.000 0.803 470 S HN 0.469 nan 8.310 nan 0.000 0.480 471 T N 2.982 117.495 114.554 -0.068 0.000 2.639 471 T HA 0.081 4.433 4.350 0.003 0.000 0.261 471 T C 1.794 176.481 174.700 -0.022 0.000 1.053 471 T CA 1.061 63.148 62.100 -0.022 0.000 1.158 471 T CB -0.499 68.377 68.868 0.013 0.000 0.863 471 T HN 0.291 nan 8.240 nan 0.000 0.413 472 I N 1.739 122.279 120.570 -0.051 0.000 2.185 472 I HA -0.298 3.874 4.170 0.003 0.000 0.246 472 I C 2.915 179.022 176.117 -0.017 0.000 1.088 472 I CA 1.356 62.639 61.300 -0.029 0.000 1.347 472 I CB -0.596 37.377 38.000 -0.046 0.000 1.041 472 I HN 0.224 nan 8.210 nan 0.000 0.415 473 A N -0.085 122.708 122.820 -0.044 0.000 1.908 473 A HA -0.248 4.073 4.320 0.003 0.000 0.218 473 A C 2.432 180.015 177.584 -0.002 0.000 1.181 473 A CA 2.054 54.066 52.037 -0.042 0.000 0.627 473 A CB -1.193 17.741 19.000 -0.109 0.000 0.818 473 A HN 0.573 nan 8.150 nan 0.000 0.445 474 C N -0.874 118.431 119.300 0.008 0.000 2.450 474 C HA -0.050 4.412 4.460 0.003 0.000 0.279 474 C C 2.886 177.894 174.990 0.029 0.000 1.335 474 C CA 1.116 60.150 59.018 0.027 0.000 1.749 474 C CB -0.985 26.773 27.740 0.030 0.000 1.963 474 C HN 0.568 nan 8.230 nan 0.000 0.501 475 M N 0.709 120.326 119.600 0.029 0.000 2.077 475 M HA -0.019 4.462 4.480 0.003 0.000 0.261 475 M C 2.031 178.357 176.300 0.044 0.000 1.070 475 M CA 1.712 57.034 55.300 0.036 0.000 1.125 475 M CB -1.309 31.315 32.600 0.040 0.000 1.339 475 M HN 0.327 nan 8.290 nan 0.000 0.409 476 I N -0.033 120.566 120.570 0.048 0.000 2.361 476 I HA -0.186 3.986 4.170 0.003 0.000 0.251 476 I C 2.542 178.706 176.117 0.077 0.000 1.133 476 I CA 1.254 62.592 61.300 0.064 0.000 1.413 476 I CB -1.053 36.988 38.000 0.068 0.000 1.073 476 I HN 0.341 nan 8.210 nan 0.000 0.424 477 G N 0.673 109.517 108.800 0.073 0.000 2.422 477 G HA2 -0.177 3.784 3.960 0.003 0.000 0.218 477 G HA3 -0.177 3.784 3.960 0.003 0.000 0.218 477 G C 1.690 176.664 174.900 0.123 0.000 1.146 477 G CA 0.822 45.984 45.100 0.103 0.000 0.769 477 G HN 0.502 nan 8.290 nan 0.000 0.547 478 G N -0.513 108.316 108.800 0.048 0.000 2.511 478 G HA2 0.044 4.006 3.960 0.003 0.000 0.217 478 G HA3 0.044 4.006 3.960 0.003 0.000 0.217 478 G C 0.873 175.775 174.900 0.003 0.000 1.133 478 G CA -0.108 44.967 45.100 -0.042 0.000 0.792 478 G HN 0.298 nan 8.290 nan 0.000 0.539 479 Q N 1.223 121.066 119.800 0.073 0.000 2.304 479 Q HA 0.151 4.493 4.340 0.003 0.000 0.301 479 Q C -2.127 173.965 176.000 0.154 0.000 1.063 479 Q CA -0.721 55.134 55.803 0.087 0.000 0.947 479 Q CB 1.036 29.820 28.738 0.076 0.000 1.201 479 Q HN 0.248 nan 8.270 nan 0.000 0.389 480 P HA 0.236 nan 4.420 nan 0.000 0.286 480 P C 0.526 177.868 177.300 0.071 0.000 1.292 480 P CA -0.568 62.624 63.100 0.154 0.000 0.842 480 P CB 0.742 32.515 31.700 0.123 0.000 1.207 481 S N -0.160 115.565 115.700 0.041 0.000 2.393 481 S HA -0.253 4.219 4.470 0.003 0.000 0.234 481 S C 1.158 175.762 174.600 0.007 0.000 1.064 481 S CA 2.162 60.366 58.200 0.006 0.000 1.088 481 S CB -0.881 62.318 63.200 -0.001 0.000 0.939 481 S HN 0.564 nan 8.310 nan 0.000 0.448 482 E N 0.659 120.871 120.200 0.021 0.000 2.489 482 E HA 0.272 4.623 4.350 0.003 0.000 0.193 482 E C 1.123 177.742 176.600 0.030 0.000 1.057 482 E CA 0.322 56.734 56.400 0.020 0.000 0.866 482 E CB -0.393 29.321 29.700 0.022 0.000 0.916 482 E HN 0.473 nan 8.360 nan 0.000 0.500 483 G N 1.002 109.824 108.800 0.037 0.000 2.479 483 G HA2 0.074 4.036 3.960 0.003 0.000 0.275 483 G HA3 0.074 4.036 3.960 0.003 0.000 0.275 483 G C -0.359 174.573 174.900 0.053 0.000 1.421 483 G CA -0.394 44.736 45.100 0.051 0.000 1.059 483 G HN 0.257 nan 8.290 nan 0.000 0.535 484 N N -1.925 116.819 118.700 0.073 0.000 2.478 484 N HA 0.234 4.976 4.740 0.003 0.000 0.291 484 N C 0.583 176.137 175.510 0.072 0.000 1.090 484 N CA -0.661 52.426 53.050 0.062 0.000 0.911 484 N CB 1.723 40.250 38.487 0.068 0.000 1.546 484 N HN 0.291 nan 8.380 nan 0.000 0.500 485 L N 4.187 125.449 121.223 0.065 0.000 2.046 485 L HA 0.123 4.465 4.340 0.003 0.000 0.208 485 L C 1.528 178.491 176.870 0.154 0.000 1.077 485 L CA 1.816 56.715 54.840 0.097 0.000 0.747 485 L CB -0.774 41.339 42.059 0.090 0.000 0.896 485 L HN 0.744 nan 8.230 nan 0.000 0.432 486 F N -0.136 119.804 119.950 -0.017 0.000 2.102 486 F HA -0.225 4.304 4.527 0.003 0.000 0.298 486 F C 2.583 178.401 175.800 0.031 0.000 1.105 486 F CA 1.963 59.953 58.000 -0.016 0.000 1.239 486 F CB -0.686 38.261 39.000 -0.087 0.000 0.991 486 F HN 0.267 nan 8.300 nan 0.000 0.474 487 H N 0.111 119.115 119.070 -0.111 0.000 2.353 487 H HA -0.048 4.510 4.556 0.003 0.000 0.300 487 H C 2.419 177.661 175.328 -0.143 0.000 1.090 487 H CA 1.289 57.211 56.048 -0.210 0.000 1.327 487 H CB -1.148 28.573 29.762 -0.068 0.000 1.383 487 H HN 0.360 nan 8.280 nan 0.000 0.508 488 A N 0.680 123.546 122.820 0.076 0.000 1.892 488 A HA -0.168 4.154 4.320 0.003 0.000 0.218 488 A C 2.874 180.471 177.584 0.022 0.000 1.188 488 A CA 2.176 54.244 52.037 0.052 0.000 0.631 488 A CB -0.989 18.050 19.000 0.064 0.000 0.822 488 A HN 0.233 nan 8.150 nan 0.000 0.447 489 V N -0.435 119.485 119.914 0.010 0.000 2.295 489 V HA -0.247 3.875 4.120 0.003 0.000 0.246 489 V C 2.559 178.631 176.094 -0.036 0.000 1.049 489 V CA 2.003 64.309 62.300 0.009 0.000 1.024 489 V CB -1.008 30.855 31.823 0.067 0.000 0.648 489 V HN 0.370 nan 8.190 nan 0.000 0.447 490 V N 0.400 120.226 119.914 -0.147 0.000 2.287 490 V HA -0.299 3.823 4.120 0.003 0.000 0.248 490 V C 2.775 178.853 176.094 -0.026 0.000 1.053 490 V CA 2.091 64.311 62.300 -0.134 0.000 1.027 490 V CB -1.291 30.364 31.823 -0.280 0.000 0.646 490 V HN 0.565 nan 8.190 nan 0.000 0.447 491 A N 0.622 123.438 122.820 -0.007 0.000 1.884 491 A HA -0.222 4.100 4.320 0.003 0.000 0.219 491 A C 2.465 180.116 177.584 0.111 0.000 1.197 491 A CA 2.404 54.482 52.037 0.069 0.000 0.637 491 A CB -1.483 17.551 19.000 0.057 0.000 0.827 491 A HN 0.557 nan 8.150 nan 0.000 0.450 492 G N -0.789 108.051 108.800 0.066 0.000 2.476 492 G HA2 -0.171 3.791 3.960 0.003 0.000 0.218 492 G HA3 -0.171 3.791 3.960 0.003 0.000 0.218 492 G C 1.494 176.438 174.900 0.073 0.000 1.164 492 G CA 1.430 46.566 45.100 0.060 0.000 0.768 492 G HN 0.410 nan 8.290 nan 0.000 0.560 493 V N 1.185 121.131 119.914 0.054 0.000 2.515 493 V HA -0.142 3.979 4.120 0.003 0.000 0.250 493 V C 2.913 179.067 176.094 0.100 0.000 1.058 493 V CA 1.577 63.916 62.300 0.065 0.000 1.064 493 V CB -0.318 31.526 31.823 0.035 0.000 0.675 493 V HN 0.308 nan 8.190 nan 0.000 0.461 494 M N -0.775 118.892 119.600 0.112 0.000 2.064 494 M HA -0.126 4.355 4.480 0.003 0.000 0.260 494 M C 2.324 178.683 176.300 0.098 0.000 1.073 494 M CA 1.800 57.198 55.300 0.163 0.000 1.124 494 M CB -1.018 31.747 32.600 0.275 0.000 1.326 494 M HN 0.275 nan 8.290 nan 0.000 0.410 495 L N -0.704 120.569 121.223 0.082 0.000 2.051 495 L HA -0.304 4.038 4.340 0.003 0.000 0.214 495 L C 2.620 179.359 176.870 -0.219 0.000 1.076 495 L CA 1.983 56.661 54.840 -0.270 0.000 0.758 495 L CB -0.556 41.453 42.059 -0.083 0.000 0.890 495 L HN 0.228 nan 8.230 nan 0.000 0.433 496 Y N 0.638 120.852 120.300 -0.143 0.000 2.109 496 Y HA -0.309 4.243 4.550 0.003 0.000 0.285 496 Y C 2.662 178.501 175.900 -0.101 0.000 1.131 496 Y CA 2.044 60.076 58.100 -0.114 0.000 1.121 496 Y CB -0.132 38.289 38.460 -0.065 0.000 0.987 496 Y HN -0.007 nan 8.280 nan 0.000 0.495 497 K N 0.520 120.958 120.400 0.063 0.000 2.160 497 K HA -0.173 4.149 4.320 0.003 0.000 0.206 497 K C 2.096 178.621 176.600 -0.124 0.000 1.047 497 K CA 1.394 57.675 56.287 -0.010 0.000 0.930 497 K CB -0.715 31.806 32.500 0.034 0.000 0.720 497 K HN 0.447 nan 8.250 nan 0.000 0.450 498 A N 0.131 122.841 122.820 -0.184 0.000 1.873 498 A HA 0.006 4.328 4.320 0.003 0.000 0.215 498 A C 2.270 179.653 177.584 -0.335 0.000 1.186 498 A CA 1.751 53.626 52.037 -0.270 0.000 0.616 498 A CB -0.951 17.751 19.000 -0.497 0.000 0.823 498 A HN 0.327 nan 8.150 nan 0.000 0.442 499 A N -0.606 121.964 122.820 -0.417 0.000 2.178 499 A HA 0.200 4.522 4.320 0.003 0.000 0.218 499 A C 2.132 179.491 177.584 -0.374 0.000 1.157 499 A CA 1.646 53.447 52.037 -0.393 0.000 0.689 499 A CB -0.971 17.788 19.000 -0.402 0.000 0.787 499 A HN 0.647 nan 8.150 nan 0.000 0.465 500 G N -0.555 108.044 108.800 -0.336 0.000 2.395 500 G HA2 0.069 4.031 3.960 0.003 0.000 0.214 500 G HA3 0.069 4.031 3.960 0.003 0.000 0.214 500 G C 1.769 176.640 174.900 -0.049 0.000 1.177 500 G CA 1.481 46.471 45.100 -0.184 0.000 0.794 500 G HN 0.717 nan 8.290 nan 0.000 0.532 501 K N 1.101 121.457 120.400 -0.074 0.000 2.009 501 K HA 0.031 4.353 4.320 0.003 0.000 0.210 501 K C 2.360 178.930 176.600 -0.049 0.000 1.049 501 K CA 1.528 57.792 56.287 -0.039 0.000 0.929 501 K CB -0.930 31.541 32.500 -0.048 0.000 0.714 501 K HN 0.388 nan 8.250 nan 0.000 0.440 502 I N 0.618 121.124 120.570 -0.106 0.000 2.163 502 I HA -0.279 3.892 4.170 0.003 0.000 0.243 502 I C 3.040 179.086 176.117 -0.118 0.000 1.085 502 I CA 1.369 62.603 61.300 -0.109 0.000 1.347 502 I CB -0.405 37.507 38.000 -0.147 0.000 1.044 502 I HN 0.456 nan 8.210 nan 0.000 0.408 503 A N 0.717 123.414 122.820 -0.205 0.000 1.877 503 A HA -0.247 4.075 4.320 0.003 0.000 0.216 503 A C 2.501 180.036 177.584 -0.081 0.000 1.186 503 A CA 2.256 54.111 52.037 -0.303 0.000 0.620 503 A CB -0.974 17.567 19.000 -0.766 0.000 0.822 503 A HN 0.532 nan 8.150 nan 0.000 0.443 504 S N -0.070 115.718 115.700 0.146 0.000 2.419 504 S HA -0.228 4.244 4.470 0.003 0.000 0.235 504 S C 1.596 176.265 174.600 0.116 0.000 1.019 504 S CA 1.708 60.089 58.200 0.301 0.000 0.982 504 S CB -0.420 62.929 63.200 0.248 0.000 0.789 504 S HN 0.678 nan 8.310 nan 0.000 0.490 505 E N 1.203 121.429 120.200 0.044 0.000 2.051 505 E HA 0.053 4.404 4.350 0.003 0.000 0.189 505 E C 1.760 178.364 176.600 0.007 0.000 0.979 505 E CA 0.865 57.275 56.400 0.016 0.000 0.803 505 E CB -0.046 29.652 29.700 -0.003 0.000 0.761 505 E HN 0.554 nan 8.360 nan 0.000 0.451 506 K N 0.549 120.941 120.400 -0.013 0.000 2.569 506 K HA 0.057 4.379 4.320 0.003 0.000 0.193 506 K C 0.160 176.751 176.600 -0.014 0.000 1.026 506 K CA -0.072 56.201 56.287 -0.023 0.000 1.093 506 K CB -0.244 32.227 32.500 -0.048 0.000 0.849 506 K HN 0.211 nan 8.250 nan 0.000 0.509 507 C N -1.507 117.803 119.300 0.015 0.000 2.667 507 C HA 0.459 4.921 4.460 0.003 0.000 0.323 507 C C 0.581 175.593 174.990 0.037 0.000 1.214 507 C CA -1.034 58.003 59.018 0.032 0.000 1.721 507 C CB 1.293 29.087 27.740 0.090 0.000 2.275 507 C HN 0.245 nan 8.230 nan 0.000 0.491 508 N N 0.546 119.263 118.700 0.029 0.000 2.187 508 N HA 0.414 5.156 4.740 0.003 0.000 0.212 508 N C 0.441 175.962 175.510 0.017 0.000 1.152 508 N CA 0.884 53.944 53.050 0.017 0.000 0.872 508 N CB 1.323 39.812 38.487 0.004 0.000 1.025 508 N HN 1.164 nan 8.380 nan 0.000 0.514 509 G N -0.615 108.207 108.800 0.036 0.000 2.327 509 G HA2 0.026 3.988 3.960 0.003 0.000 0.291 509 G HA3 0.026 3.988 3.960 0.003 0.000 0.291 509 G C 0.137 175.064 174.900 0.045 0.000 1.290 509 G CA -0.387 44.726 45.100 0.021 0.000 0.857 509 G HN -0.093 nan 8.290 nan 0.000 0.520 510 S N -0.387 115.315 115.700 0.004 0.000 2.365 510 S HA -0.118 4.353 4.470 0.003 0.000 0.225 510 S C 2.568 177.194 174.600 0.043 0.000 1.039 510 S CA 2.693 60.895 58.200 0.003 0.000 1.033 510 S CB -0.825 62.352 63.200 -0.038 0.000 0.887 510 S HN 1.369 nan 8.310 nan 0.000 0.447 511 G N 1.703 110.506 108.800 0.006 0.000 2.511 511 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 511 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 511 G C 1.713 176.610 174.900 -0.005 0.000 1.218 511 G CA 1.621 46.711 45.100 -0.017 0.000 0.788 511 G HN 0.673 nan 8.290 nan 0.000 0.560 512 S N 0.279 115.987 115.700 0.013 0.000 2.402 512 S HA -0.069 4.403 4.470 0.003 0.000 0.229 512 S C 2.107 176.712 174.600 0.008 0.000 1.021 512 S CA 1.261 59.460 58.200 -0.001 0.000 0.974 512 S CB -0.550 62.648 63.200 -0.003 0.000 0.800 512 S HN 0.369 nan 8.310 nan 0.000 0.484 513 F N 2.290 122.205 119.950 -0.058 0.000 2.154 513 F HA -0.166 4.363 4.527 0.003 0.000 0.301 513 F C 2.639 178.408 175.800 -0.052 0.000 1.087 513 F CA 1.992 59.960 58.000 -0.053 0.000 1.274 513 F CB -0.400 38.570 39.000 -0.050 0.000 1.009 513 F HN 0.262 nan 8.300 nan 0.000 0.485 514 Q N -0.236 119.591 119.800 0.046 0.000 2.016 514 Q HA -0.181 4.161 4.340 0.003 0.000 0.200 514 Q C 2.453 178.390 176.000 -0.104 0.000 0.978 514 Q CA 1.995 57.752 55.803 -0.077 0.000 0.833 514 Q CB -0.467 28.126 28.738 -0.243 0.000 0.895 514 Q HN 0.431 nan 8.270 nan 0.000 0.427 515 V N 0.589 120.447 119.914 -0.094 0.000 2.490 515 V HA -0.193 3.929 4.120 0.003 0.000 0.250 515 V C 1.717 177.755 176.094 -0.093 0.000 1.061 515 V CA 1.905 64.168 62.300 -0.063 0.000 1.064 515 V CB -0.314 31.474 31.823 -0.057 0.000 0.670 515 V HN 0.362 nan 8.190 nan 0.000 0.461 516 E N 0.019 120.125 120.200 -0.156 0.000 2.208 516 E HA -0.107 4.245 4.350 0.003 0.000 0.193 516 E C 2.086 178.529 176.600 -0.261 0.000 0.988 516 E CA 1.372 57.656 56.400 -0.193 0.000 0.828 516 E CB -0.198 29.377 29.700 -0.209 0.000 0.763 516 E HN 0.679 nan 8.360 nan 0.000 0.478 517 L N 0.485 121.492 121.223 -0.360 0.000 2.027 517 L HA -0.123 4.219 4.340 0.003 0.000 0.206 517 L C 2.300 179.076 176.870 -0.157 0.000 1.074 517 L CA 0.880 55.501 54.840 -0.365 0.000 0.745 517 L CB -0.150 41.664 42.059 -0.408 0.000 0.898 517 L HN 0.074 nan 8.230 nan 0.000 0.433 518 I N 0.024 120.577 120.570 -0.028 0.000 2.163 518 I HA -0.343 3.829 4.170 0.003 0.000 0.243 518 I C 2.093 178.211 176.117 0.001 0.000 1.085 518 I CA 1.389 62.703 61.300 0.024 0.000 1.347 518 I CB -0.496 37.559 38.000 0.092 0.000 1.044 518 I HN 0.296 nan 8.210 nan 0.000 0.408 519 D N 1.120 121.501 120.400 -0.033 0.000 2.106 519 D HA -0.197 4.445 4.640 0.003 0.000 0.191 519 D C 2.275 178.579 176.300 0.007 0.000 0.997 519 D CA 1.825 55.816 54.000 -0.014 0.000 0.834 519 D CB -0.317 40.452 40.800 -0.053 0.000 0.956 519 D HN 0.355 nan 8.370 nan 0.000 0.448 520 A N 0.423 123.193 122.820 -0.084 0.000 1.940 520 A HA -0.146 4.176 4.320 0.003 0.000 0.219 520 A C 2.422 179.921 177.584 -0.143 0.000 1.176 520 A CA 0.990 52.949 52.037 -0.130 0.000 0.631 520 A CB -0.767 18.105 19.000 -0.213 0.000 0.814 520 A HN 0.240 nan 8.150 nan 0.000 0.446 521 L N -2.310 118.840 121.223 -0.122 0.000 2.046 521 L HA -0.199 4.142 4.340 0.003 0.000 0.208 521 L C 2.581 179.425 176.870 -0.042 0.000 1.077 521 L CA 1.887 56.660 54.840 -0.111 0.000 0.747 521 L CB -0.605 41.413 42.059 -0.068 0.000 0.896 521 L HN 0.613 nan 8.230 nan 0.000 0.432 522 Y N 0.830 121.082 120.300 -0.081 0.000 2.114 522 Y HA -0.265 4.287 4.550 0.003 0.000 0.284 522 Y C 2.830 178.705 175.900 -0.042 0.000 1.143 522 Y CA 1.605 59.676 58.100 -0.049 0.000 1.135 522 Y CB -0.122 38.315 38.460 -0.039 0.000 0.980 522 Y HN -0.037 nan 8.280 nan 0.000 0.499 523 R N -0.693 119.850 120.500 0.071 0.000 2.070 523 R HA -0.170 4.172 4.340 0.003 0.000 0.233 523 R C 2.083 178.340 176.300 -0.071 0.000 1.137 523 R CA 1.439 57.539 56.100 -0.000 0.000 0.945 523 R CB -0.712 29.614 30.300 0.043 0.000 0.845 523 R HN 0.290 nan 8.270 nan 0.000 0.430 524 L N 0.800 121.964 121.223 -0.099 0.000 2.081 524 L HA -0.200 4.142 4.340 0.003 0.000 0.212 524 L C 2.499 179.392 176.870 0.038 0.000 1.080 524 L CA 2.300 57.081 54.840 -0.098 0.000 0.754 524 L CB -1.184 40.639 42.059 -0.394 0.000 0.893 524 L HN 0.409 nan 8.230 nan 0.000 0.433 525 T N -5.479 109.043 114.554 -0.053 0.000 3.054 525 T HA -0.037 4.315 4.350 0.003 0.000 0.259 525 T C 1.986 176.637 174.700 -0.082 0.000 1.092 525 T CA 0.043 62.134 62.100 -0.015 0.000 1.121 525 T CB -0.020 68.818 68.868 -0.050 0.000 0.912 525 T HN -0.019 nan 8.240 nan 0.000 0.489 526 R N 2.510 122.896 120.500 -0.190 0.000 2.189 526 R HA 0.130 4.472 4.340 0.003 0.000 0.218 526 R C 0.596 176.850 176.300 -0.076 0.000 1.074 526 R CA 0.654 56.636 56.100 -0.196 0.000 0.991 526 R CB -0.290 29.815 30.300 -0.325 0.000 0.883 526 R HN 0.844 nan 8.270 nan 0.000 0.457 527 E N -0.080 120.108 120.200 -0.020 0.000 2.255 527 E HA 0.265 4.617 4.350 0.003 0.000 0.245 527 E C -1.182 175.463 176.600 0.075 0.000 0.909 527 E CA -0.686 55.727 56.400 0.022 0.000 0.747 527 E CB 0.506 30.226 29.700 0.034 0.000 1.215 527 E HN -0.156 nan 8.360 nan 0.000 0.424 528 N N 2.377 121.099 118.700 0.037 0.000 2.410 528 N HA 0.026 4.768 4.740 0.003 0.000 0.281 528 N C -0.512 174.966 175.510 -0.054 0.000 1.241 528 N CA 0.213 53.274 53.050 0.019 0.000 0.998 528 N CB 0.692 39.159 38.487 -0.034 0.000 1.376 528 N HN 0.618 nan 8.380 nan 0.000 0.490 529 T N -1.970 112.555 114.554 -0.049 0.000 3.483 529 T HA 0.302 4.654 4.350 0.003 0.000 0.258 529 T C -2.012 172.443 174.700 -0.408 0.000 1.013 529 T CA -1.550 60.467 62.100 -0.138 0.000 1.078 529 T CB 0.871 69.730 68.868 -0.014 0.000 1.111 529 T HN 0.028 nan 8.240 nan 0.000 0.538 530 P HA -0.044 nan 4.420 nan 0.000 0.219 530 P C 2.002 178.848 177.300 -0.758 0.000 1.144 530 P CA 1.073 63.273 63.100 -1.500 0.000 0.806 530 P CB -0.214 30.782 31.700 -1.174 0.000 0.771 531 V N -1.008 118.665 119.914 -0.403 0.000 2.469 531 V HA -0.305 3.817 4.120 0.003 0.000 0.251 531 V C 2.387 178.411 176.094 -0.117 0.000 1.064 531 V CA 2.896 65.072 62.300 -0.206 0.000 1.066 531 V CB -1.828 29.913 31.823 -0.138 0.000 0.667 531 V HN 0.110 nan 8.190 nan 0.000 0.461 532 T N -0.603 113.894 114.554 -0.095 0.000 2.720 532 T HA -0.094 4.257 4.350 0.003 0.000 0.268 532 T C 0.525 175.348 174.700 0.205 0.000 1.037 532 T CA 0.943 63.085 62.100 0.070 0.000 1.144 532 T CB -0.341 68.629 68.868 0.170 0.000 0.864 532 T HN 0.719 nan 8.240 nan 0.000 0.444 533 W N 1.032 122.314 121.300 -0.029 0.000 2.210 533 W HA 0.516 5.178 4.660 0.003 0.000 0.330 533 W C 1.513 178.015 176.519 -0.029 0.000 1.334 533 W CA -1.581 55.745 57.345 -0.031 0.000 1.227 533 W CB -0.572 28.867 29.460 -0.035 0.000 1.178 533 W HN 0.163 nan 8.180 nan 0.000 0.560 534 A N 4.937 127.868 122.820 0.185 0.000 1.986 534 A HA -0.107 4.215 4.320 0.003 0.000 0.220 534 A C -0.993 176.632 177.584 0.069 0.000 1.171 534 A CA 0.984 53.072 52.037 0.084 0.000 0.640 534 A CB -2.110 16.906 19.000 0.026 0.000 0.811 534 A HN 0.425 nan 8.150 nan 0.000 0.451 535 P HA 0.289 nan 4.420 nan 0.000 0.281 535 P C -1.195 176.142 177.300 0.061 0.000 1.252 535 P CA -0.128 63.007 63.100 0.057 0.000 0.778 535 P CB 0.900 32.640 31.700 0.067 0.000 0.895 536 K N 2.652 123.073 120.400 0.035 0.000 2.248 536 K HA 0.359 4.681 4.320 0.003 0.000 0.281 536 K C -0.228 176.400 176.600 0.046 0.000 1.054 536 K CA -0.855 55.457 56.287 0.040 0.000 0.903 536 K CB 0.848 33.373 32.500 0.041 0.000 1.077 536 K HN 0.326 nan 8.250 nan 0.000 0.474 537 L N 4.017 125.262 121.223 0.037 0.000 2.287 537 L HA 0.187 4.529 4.340 0.003 0.000 0.280 537 L C -0.016 176.866 176.870 0.021 0.000 1.055 537 L CA 0.157 55.014 54.840 0.027 0.000 0.863 537 L CB 0.461 42.521 42.059 0.001 0.000 1.245 537 L HN 0.755 nan 8.230 nan 0.000 0.432 538 T N 0.573 115.163 114.554 0.060 0.000 2.888 538 T HA 0.461 4.813 4.350 0.003 0.000 0.283 538 T C 0.315 175.035 174.700 0.032 0.000 1.013 538 T CA -0.564 61.584 62.100 0.079 0.000 0.938 538 T CB 0.627 69.582 68.868 0.146 0.000 1.298 538 T HN 0.471 nan 8.240 nan 0.000 0.580 539 H N -0.196 118.950 119.070 0.127 0.000 2.508 539 H HA 0.610 5.168 4.556 0.003 0.000 0.344 539 H C 0.865 176.274 175.328 0.135 0.000 1.192 539 H CA 0.058 56.185 56.048 0.132 0.000 1.290 539 H CB 1.311 31.133 29.762 0.100 0.000 1.571 539 H HN 1.078 nan 8.280 nan 0.000 0.555 540 T N 0.000 114.721 114.554 0.278 0.000 3.816 540 T HA 0.000 4.352 4.350 0.003 0.000 0.228 540 T CA 0.000 62.205 62.100 0.176 0.000 1.349 540 T CB 0.000 68.962 68.868 0.157 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658