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 2qvj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYWS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPDDST GGLTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N -2.442 117.470 119.914 -0.004 0.000 3.251 3 V HA 0.419 4.539 4.120 0.000 0.000 0.239 3 V C 0.430 176.522 176.094 -0.003 0.000 1.332 3 V CA 0.281 62.579 62.300 -0.004 0.000 1.224 3 V CB 0.085 31.906 31.823 -0.004 0.000 1.004 3 V HN 0.246 nan 8.190 nan 0.000 0.464 4 T N 3.145 117.698 114.554 -0.003 0.000 2.733 4 T HA 0.711 5.062 4.350 0.000 0.000 0.294 4 T C -0.382 174.316 174.700 -0.003 0.000 0.956 4 T CA -0.109 61.989 62.100 -0.003 0.000 0.987 4 T CB 1.676 70.542 68.868 -0.003 0.000 0.920 4 T HN 0.262 nan 8.240 nan 0.000 0.470 5 V N 4.333 124.246 119.914 -0.003 0.000 2.581 5 V HA 0.695 4.815 4.120 0.000 0.000 0.303 5 V C -0.108 175.984 176.094 -0.002 0.000 1.041 5 V CA -1.092 61.206 62.300 -0.002 0.000 0.907 5 V CB 1.567 33.389 31.823 -0.002 0.000 0.994 5 V HN 0.939 nan 8.190 nan 0.000 0.442 6 K N 2.438 122.837 120.400 -0.002 0.000 2.469 6 K HA 0.739 5.059 4.320 0.000 0.000 0.254 6 K C -0.821 175.778 176.600 -0.001 0.000 0.939 6 K CA -1.078 55.208 56.287 -0.002 0.000 0.812 6 K CB 2.423 34.922 32.500 -0.002 0.000 1.301 6 K HN 0.465 nan 8.250 nan 0.000 0.433 7 R N 2.288 122.787 120.500 -0.001 0.000 2.347 7 R HA 0.190 4.530 4.340 0.000 0.000 0.304 7 R C 0.598 176.897 176.300 -0.001 0.000 1.072 7 R CA -0.073 56.027 56.100 -0.001 0.000 0.980 7 R CB 0.236 30.535 30.300 -0.001 0.000 0.986 7 R HN 0.841 nan 8.270 nan 0.000 0.448 8 I N 4.385 124.954 120.570 -0.001 0.000 2.179 8 I HA -0.282 3.888 4.170 0.000 0.000 0.242 8 I C 2.078 178.194 176.117 -0.001 0.000 1.088 8 I CA 1.246 62.546 61.300 -0.001 0.000 1.357 8 I CB -0.193 37.807 38.000 -0.001 0.000 1.051 8 I HN 0.725 nan 8.210 nan 0.000 0.409 9 I N 0.497 121.066 120.570 -0.001 0.000 2.614 9 I HA -0.279 3.891 4.170 0.000 0.000 0.258 9 I C 1.306 177.423 176.117 -0.001 0.000 1.189 9 I CA 1.690 62.990 61.300 -0.001 0.000 1.462 9 I CB -0.056 37.944 38.000 -0.001 0.000 1.092 9 I HN 0.221 nan 8.210 nan 0.000 0.442 10 D N 0.205 120.604 120.400 -0.001 0.000 2.470 10 D HA 0.072 4.712 4.640 0.000 0.000 0.238 10 D C 0.065 176.365 176.300 -0.001 0.000 1.054 10 D CA 0.289 54.288 54.000 -0.001 0.000 0.896 10 D CB 0.187 40.987 40.800 -0.001 0.000 1.118 10 D HN 0.120 nan 8.370 nan 0.000 0.497 11 N N 1.012 119.712 118.700 -0.001 0.000 2.746 11 N HA -0.123 4.617 4.740 0.000 0.000 0.250 11 N C -0.864 174.646 175.510 -0.001 0.000 1.055 11 N CA 1.052 54.101 53.050 -0.001 0.000 0.699 11 N CB -1.964 36.522 38.487 -0.001 0.000 0.919 11 N HN 0.324 nan 8.380 nan 0.000 0.548 12 T N -3.748 110.805 114.554 -0.001 0.000 2.824 12 T HA 0.522 4.873 4.350 0.000 0.000 0.282 12 T C 0.305 175.005 174.700 -0.002 0.000 0.993 12 T CA -0.822 61.277 62.100 -0.001 0.000 0.967 12 T CB 2.636 71.503 68.868 -0.001 0.000 0.960 12 T HN 0.102 nan 8.240 nan 0.000 0.441 13 V N 4.911 124.824 119.914 -0.002 0.000 2.599 13 V HA 0.450 4.570 4.120 0.000 0.000 0.300 13 V C -0.074 176.019 176.094 -0.002 0.000 1.034 13 V CA -0.149 62.150 62.300 -0.002 0.000 1.115 13 V CB 0.009 31.831 31.823 -0.002 0.000 0.934 13 V HN 0.931 nan 8.190 nan 0.000 0.485 14 I N 6.609 127.178 120.570 -0.002 0.000 2.499 14 I HA 0.535 4.706 4.170 0.000 0.000 0.288 14 I C -0.929 175.187 176.117 -0.003 0.000 1.048 14 I CA -0.666 60.633 61.300 -0.002 0.000 1.062 14 I CB 1.982 39.980 38.000 -0.002 0.000 1.238 14 I HN 0.437 nan 8.210 nan 0.000 0.426 15 V N 8.405 128.318 119.914 -0.003 0.000 2.333 15 V HA 0.413 4.533 4.120 0.000 0.000 0.274 15 V C -2.126 173.966 176.094 -0.004 0.000 1.028 15 V CA -1.420 60.878 62.300 -0.003 0.000 0.851 15 V CB 0.654 32.474 31.823 -0.003 0.000 1.000 15 V HN 0.651 nan 8.190 nan 0.000 0.456 16 P HA 0.442 nan 4.420 nan 0.000 0.276 16 P C -0.656 176.641 177.300 -0.005 0.000 1.243 16 P CA -0.248 62.849 63.100 -0.005 0.000 0.768 16 P CB 0.579 32.276 31.700 -0.005 0.000 0.856 17 K N 2.172 122.568 120.400 -0.006 0.000 2.426 17 K HA 0.651 4.971 4.320 0.000 0.000 0.251 17 K C -1.155 175.441 176.600 -0.007 0.000 0.941 17 K CA -0.857 55.427 56.287 -0.006 0.000 0.808 17 K CB 1.713 34.210 32.500 -0.005 0.000 1.265 17 K HN 0.166 nan 8.250 nan 0.000 0.432 18 L N 2.553 123.771 121.223 -0.008 0.000 2.362 18 L HA 0.408 4.748 4.340 0.000 0.000 0.271 18 L C -1.675 175.190 176.870 -0.009 0.000 1.002 18 L CA -1.955 52.879 54.840 -0.009 0.000 0.818 18 L CB 1.245 43.297 42.059 -0.012 0.000 1.298 18 L HN 0.510 nan 8.230 nan 0.000 0.420 19 P HA -0.088 nan 4.420 nan 0.000 0.217 19 P C -0.336 176.958 177.300 -0.010 0.000 1.151 19 P CA 1.215 64.309 63.100 -0.009 0.000 0.849 19 P CB 0.007 31.702 31.700 -0.009 0.000 0.787 20 A N 0.720 123.533 122.820 -0.012 0.000 1.616 20 A HA -0.177 4.143 4.320 0.000 0.000 0.208 20 A C 0.090 177.667 177.584 -0.012 0.000 1.293 20 A CA 0.503 52.532 52.037 -0.012 0.000 0.657 20 A CB -2.388 16.605 19.000 -0.011 0.000 1.154 20 A HN 0.670 nan 8.150 nan 0.000 0.202 21 N N 0.876 119.567 118.700 -0.015 0.000 2.511 21 N HA 0.516 5.257 4.740 0.000 0.000 0.249 21 N C -0.399 175.102 175.510 -0.015 0.000 0.971 21 N CA -0.323 52.718 53.050 -0.014 0.000 0.938 21 N CB 1.143 39.620 38.487 -0.016 0.000 1.131 21 N HN 0.662 nan 8.380 nan 0.000 0.505 22 E N 1.278 121.471 120.200 -0.011 0.000 2.014 22 E HA 0.173 4.523 4.350 0.000 0.000 0.275 22 E C -1.328 175.267 176.600 -0.008 0.000 0.997 22 E CA -0.826 55.568 56.400 -0.010 0.000 0.804 22 E CB 0.598 30.294 29.700 -0.006 0.000 1.090 22 E HN 0.534 nan 8.360 nan 0.000 0.401 23 D N 3.547 123.941 120.400 -0.011 0.000 2.454 23 D HA 0.314 4.954 4.640 0.000 0.000 0.247 23 D C -2.470 173.824 176.300 -0.009 0.000 1.129 23 D CA -2.076 51.920 54.000 -0.007 0.000 0.877 23 D CB 1.121 41.916 40.800 -0.008 0.000 1.082 23 D HN 0.193 nan 8.370 nan 0.000 0.537 24 P HA 0.278 nan 4.420 nan 0.000 0.278 24 P C 0.238 177.523 177.300 -0.025 0.000 1.258 24 P CA -0.794 62.302 63.100 -0.007 0.000 0.811 24 P CB 0.935 32.641 31.700 0.010 0.000 1.063 25 V N -2.157 117.719 119.914 -0.063 0.000 3.083 25 V HA 0.417 4.538 4.120 0.000 0.000 0.306 25 V C -0.064 175.938 176.094 -0.154 0.000 1.077 25 V CA -0.382 61.827 62.300 -0.151 0.000 1.073 25 V CB 0.311 31.943 31.823 -0.319 0.000 1.081 25 V HN 0.445 nan 8.190 nan 0.000 0.474 26 E N 1.433 121.517 120.200 -0.192 0.000 2.235 26 E HA 0.400 4.750 4.350 0.000 0.000 0.252 26 E C -1.664 174.858 176.600 -0.130 0.000 0.886 26 E CA -0.414 55.931 56.400 -0.091 0.000 0.767 26 E CB 1.505 31.194 29.700 -0.018 0.000 1.205 26 E HN 0.751 nan 8.360 nan 0.000 0.421 27 Y N 2.323 122.645 120.300 0.037 0.000 2.346 27 Y HA 0.066 4.616 4.550 0.000 0.000 0.330 27 Y C -1.296 174.658 175.900 0.090 0.000 1.178 27 Y CA -1.806 56.346 58.100 0.086 0.000 1.331 27 Y CB 0.251 38.774 38.460 0.105 0.000 1.253 27 Y HN 0.496 nan 8.280 nan 0.000 0.529 28 P HA -0.236 nan 4.420 nan 0.000 0.218 28 P C 1.097 178.364 177.300 -0.054 0.000 1.148 28 P CA 2.206 65.329 63.100 0.037 0.000 0.822 28 P CB 0.124 31.859 31.700 0.059 0.000 0.784 29 A N -0.155 122.774 122.820 0.181 0.000 2.070 29 A HA -0.196 4.124 4.320 0.000 0.000 0.220 29 A C 1.824 179.537 177.584 0.215 0.000 1.159 29 A CA 1.781 53.995 52.037 0.295 0.000 0.656 29 A CB -1.145 18.108 19.000 0.422 0.000 0.800 29 A HN 0.114 nan 8.150 nan 0.000 0.453 30 D N -1.790 118.706 120.400 0.159 0.000 2.183 30 D HA -0.110 4.531 4.640 0.000 0.000 0.203 30 D C 1.563 177.873 176.300 0.017 0.000 0.969 30 D CA 1.132 55.191 54.000 0.097 0.000 0.842 30 D CB -0.397 40.468 40.800 0.107 0.000 0.957 30 D HN 0.660 nan 8.370 nan 0.000 0.484 31 Y N 0.668 120.853 120.300 -0.192 0.000 2.145 31 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 31 Y C 1.650 177.291 175.900 -0.432 0.000 1.145 31 Y CA 1.554 59.412 58.100 -0.403 0.000 1.148 31 Y CB -0.371 37.668 38.460 -0.702 0.000 0.981 31 Y HN -0.181 nan 8.280 nan 0.000 0.507 32 F N -0.328 119.642 119.950 0.033 0.000 2.802 32 F HA 0.105 4.633 4.527 0.000 0.000 0.300 32 F C 2.149 177.931 175.800 -0.031 0.000 1.168 32 F CA 0.508 58.500 58.000 -0.013 0.000 1.433 32 F CB -0.301 38.717 39.000 0.031 0.000 1.115 32 F HN -0.079 nan 8.300 nan 0.000 0.582 33 R N 0.426 120.974 120.500 0.079 0.000 2.240 33 R HA 0.031 4.371 4.340 0.000 0.000 0.203 33 R C 1.797 178.076 176.300 -0.035 0.000 1.011 33 R CA 1.081 57.206 56.100 0.042 0.000 1.007 33 R CB -0.007 30.318 30.300 0.043 0.000 0.911 33 R HN 0.119 nan 8.270 nan 0.000 0.468 34 K N -1.877 118.444 120.400 -0.133 0.000 2.464 34 K HA 0.226 4.547 4.320 0.000 0.000 0.206 34 K C -0.722 175.730 176.600 -0.246 0.000 1.186 34 K CA 0.033 56.213 56.287 -0.179 0.000 0.990 34 K CB 0.953 33.328 32.500 -0.209 0.000 1.003 34 K HN 0.014 nan 8.250 nan 0.000 0.562 35 S N -0.055 115.441 115.700 -0.341 0.000 2.536 35 S HA 0.356 4.826 4.470 0.000 0.000 0.271 35 S C -0.936 173.577 174.600 -0.144 0.000 1.134 35 S CA -0.695 57.301 58.200 -0.340 0.000 0.897 35 S CB 1.283 64.095 63.200 -0.647 0.000 1.094 35 S HN 0.010 nan 8.310 nan 0.000 0.473 36 K N 2.654 123.036 120.400 -0.030 0.000 2.514 36 K HA 0.254 4.574 4.320 0.000 0.000 0.207 36 K C -0.435 176.214 176.600 0.082 0.000 1.035 36 K CA 0.050 56.394 56.287 0.096 0.000 1.113 36 K CB 0.225 32.757 32.500 0.053 0.000 0.846 36 K HN 0.841 nan 8.250 nan 0.000 0.491 37 E N -0.444 119.788 120.200 0.054 0.000 2.390 37 E HA 0.398 4.748 4.350 0.000 0.000 0.280 37 E C -0.956 175.657 176.600 0.020 0.000 0.992 37 E CA -0.795 55.611 56.400 0.011 0.000 0.790 37 E CB 1.370 31.048 29.700 -0.037 0.000 1.248 37 E HN -0.086 nan 8.360 nan 0.000 0.447 38 I N 2.124 122.651 120.570 -0.073 0.000 2.359 38 I HA 0.319 4.489 4.170 0.000 0.000 0.284 38 I C -2.333 173.729 176.117 -0.092 0.000 1.018 38 I CA -2.328 58.909 61.300 -0.105 0.000 1.173 38 I CB 1.332 39.136 38.000 -0.328 0.000 1.326 38 I HN 0.292 nan 8.210 nan 0.000 0.462 39 P HA 0.200 nan 4.420 nan 0.000 0.281 39 P C -0.857 176.324 177.300 -0.198 0.000 1.252 39 P CA -0.426 62.548 63.100 -0.209 0.000 0.778 39 P CB 1.058 32.625 31.700 -0.222 0.000 0.895 40 L N 5.228 126.268 121.223 -0.305 0.000 2.366 40 L HA 0.391 4.731 4.340 0.000 0.000 0.266 40 L C -1.331 175.353 176.870 -0.309 0.000 1.010 40 L CA -0.804 53.916 54.840 -0.200 0.000 0.879 40 L CB -0.056 41.917 42.059 -0.142 0.000 1.228 40 L HN 0.223 nan 8.230 nan 0.000 0.439 41 Y N 6.387 126.624 120.300 -0.105 0.000 2.486 41 Y HA 0.502 5.052 4.550 0.000 0.000 0.348 41 Y C 0.383 176.203 175.900 -0.133 0.000 1.000 41 Y CA -0.263 57.769 58.100 -0.113 0.000 1.253 41 Y CB 0.305 38.719 38.460 -0.076 0.000 1.140 41 Y HN 0.445 nan 8.280 nan 0.000 0.526 42 I N 0.510 121.030 120.570 -0.082 0.000 2.534 42 I HA 0.326 4.496 4.170 0.000 0.000 0.286 42 I C -0.691 175.361 176.117 -0.107 0.000 1.094 42 I CA -1.153 60.074 61.300 -0.122 0.000 1.055 42 I CB 1.712 39.561 38.000 -0.253 0.000 1.225 42 I HN 0.417 nan 8.210 nan 0.000 0.435 43 N N 5.239 123.905 118.700 -0.055 0.000 2.423 43 N HA 0.031 4.771 4.740 0.000 0.000 0.275 43 N C 0.796 176.300 175.510 -0.011 0.000 1.283 43 N CA 0.564 53.592 53.050 -0.037 0.000 0.932 43 N CB 0.996 39.456 38.487 -0.046 0.000 1.185 43 N HN 0.913 nan 8.380 nan 0.000 0.483 44 T N 1.499 116.048 114.554 -0.009 0.000 3.127 44 T HA 0.026 4.377 4.350 0.000 0.000 0.207 44 T C 0.976 175.709 174.700 0.054 0.000 0.912 44 T CA 0.909 63.031 62.100 0.037 0.000 2.256 44 T CB -0.913 67.974 68.868 0.031 0.000 1.591 44 T HN 0.584 nan 8.240 nan 0.000 0.397 45 T N 1.122 115.702 114.554 0.043 0.000 1.373 45 T HA -0.202 4.148 4.350 0.000 0.000 0.770 45 T C 0.479 175.221 174.700 0.070 0.000 0.997 45 T CA 0.912 63.041 62.100 0.049 0.000 4.056 45 T CB -1.569 67.327 68.868 0.047 0.000 2.302 45 T HN 1.006 nan 8.240 nan 0.000 0.397 46 K N -0.178 120.273 120.400 0.086 0.000 2.147 46 K HA -0.142 4.178 4.320 0.000 0.000 0.260 46 K C 0.058 176.711 176.600 0.087 0.000 1.616 46 K CA 1.516 57.871 56.287 0.114 0.000 0.716 46 K CB -1.788 30.814 32.500 0.169 0.000 0.803 46 K HN 1.171 nan 8.250 nan 0.000 0.884 47 S N -0.807 114.952 115.700 0.099 0.000 2.547 47 S HA 0.352 4.823 4.470 0.000 0.000 0.270 47 S C 0.618 175.268 174.600 0.083 0.000 1.150 47 S CA -0.334 57.906 58.200 0.066 0.000 0.850 47 S CB 1.990 65.218 63.200 0.047 0.000 1.118 47 S HN 0.503 nan 8.310 nan 0.000 0.461 48 L N 2.898 124.152 121.223 0.052 0.000 2.012 48 L HA -0.120 4.220 4.340 0.000 0.000 0.210 48 L C 2.461 179.397 176.870 0.110 0.000 1.073 48 L CA 2.859 57.740 54.840 0.069 0.000 0.748 48 L CB -0.920 41.139 42.059 0.000 0.000 0.891 48 L HN 0.912 nan 8.230 nan 0.000 0.431 49 S N -1.892 113.843 115.700 0.058 0.000 2.382 49 S HA -0.215 4.256 4.470 0.000 0.000 0.228 49 S C 1.913 176.522 174.600 0.016 0.000 1.027 49 S CA 1.174 59.395 58.200 0.034 0.000 0.991 49 S CB -0.753 62.452 63.200 0.007 0.000 0.823 49 S HN 0.586 nan 8.310 nan 0.000 0.469 50 D N 1.482 121.900 120.400 0.030 0.000 2.149 50 D HA 0.054 4.694 4.640 0.000 0.000 0.201 50 D C 1.807 178.133 176.300 0.045 0.000 0.972 50 D CA 0.878 54.877 54.000 -0.002 0.000 0.835 50 D CB -0.323 40.510 40.800 0.056 0.000 0.966 50 D HN 0.460 nan 8.370 nan 0.000 0.476 51 L N -0.221 121.107 121.223 0.175 0.000 2.240 51 L HA 0.071 4.411 4.340 0.000 0.000 0.211 51 L C 2.580 179.545 176.870 0.158 0.000 1.106 51 L CA 0.328 55.328 54.840 0.267 0.000 0.793 51 L CB -0.185 42.069 42.059 0.325 0.000 0.927 51 L HN -0.056 nan 8.230 nan 0.000 0.446 52 R N 0.411 120.985 120.500 0.124 0.000 2.096 52 R HA -0.124 4.217 4.340 0.000 0.000 0.235 52 R C 2.245 178.504 176.300 -0.068 0.000 1.127 52 R CA 1.445 57.522 56.100 -0.039 0.000 0.968 52 R CB -0.391 29.947 30.300 0.062 0.000 0.861 52 R HN 0.344 nan 8.270 nan 0.000 0.440 53 G N -0.717 108.041 108.800 -0.070 0.000 2.408 53 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 53 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 53 G C 0.886 175.731 174.900 -0.092 0.000 1.150 53 G CA 0.517 45.556 45.100 -0.101 0.000 0.776 53 G HN 0.303 nan 8.290 nan 0.000 0.542 54 Y N 0.534 120.778 120.300 -0.093 0.000 2.224 54 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 54 Y C 2.977 178.827 175.900 -0.083 0.000 1.146 54 Y CA 0.779 58.777 58.100 -0.170 0.000 1.182 54 Y CB -0.496 37.677 38.460 -0.478 0.000 0.983 54 Y HN 0.056 nan 8.280 nan 0.000 0.524 55 V N -1.428 118.530 119.914 0.073 0.000 2.273 55 V HA -0.275 3.846 4.120 0.000 0.000 0.242 55 V C 1.955 178.100 176.094 0.085 0.000 1.035 55 V CA 1.723 64.046 62.300 0.039 0.000 1.013 55 V CB -1.071 30.647 31.823 -0.175 0.000 0.652 55 V HN 0.352 nan 8.190 nan 0.000 0.452 56 Y N 1.139 121.401 120.300 -0.062 0.000 2.102 56 Y HA -0.378 4.172 4.550 0.000 0.000 0.280 56 Y C 2.723 178.660 175.900 0.062 0.000 1.178 56 Y CA 2.644 60.748 58.100 0.007 0.000 1.146 56 Y CB -0.244 38.209 38.460 -0.013 0.000 0.968 56 Y HN 0.279 nan 8.280 nan 0.000 0.504 57 Q N -0.129 119.743 119.800 0.121 0.000 2.123 57 Q HA 0.005 4.346 4.340 0.000 0.000 0.199 57 Q C 2.453 178.478 176.000 0.043 0.000 0.966 57 Q CA 1.711 57.546 55.803 0.053 0.000 0.845 57 Q CB -0.858 27.939 28.738 0.097 0.000 0.907 57 Q HN 0.538 nan 8.270 nan 0.000 0.439 58 G N 0.458 109.314 108.800 0.094 0.000 2.418 58 G HA2 -0.228 3.733 3.960 0.000 0.000 0.217 58 G HA3 -0.228 3.733 3.960 0.000 0.000 0.217 58 G C 1.307 176.285 174.900 0.130 0.000 1.158 58 G CA 0.980 46.156 45.100 0.127 0.000 0.771 58 G HN 0.377 nan 8.290 nan 0.000 0.545 59 L N -0.025 121.281 121.223 0.139 0.000 2.046 59 L HA -0.063 4.277 4.340 0.000 0.000 0.208 59 L C 2.890 179.819 176.870 0.098 0.000 1.077 59 L CA 1.349 56.300 54.840 0.185 0.000 0.747 59 L CB -0.319 41.894 42.059 0.257 0.000 0.896 59 L HN 0.155 nan 8.230 nan 0.000 0.432 60 K N -0.944 119.452 120.400 -0.007 0.000 2.280 60 K HA -0.128 4.192 4.320 0.000 0.000 0.202 60 K C 2.220 178.827 176.600 0.012 0.000 1.047 60 K CA 1.295 57.562 56.287 -0.032 0.000 0.942 60 K CB -0.056 32.370 32.500 -0.125 0.000 0.739 60 K HN 0.118 nan 8.250 nan 0.000 0.457 61 S N -1.028 114.691 115.700 0.031 0.000 2.506 61 S HA 0.130 4.600 4.470 0.000 0.000 0.219 61 S C 0.685 175.306 174.600 0.034 0.000 1.031 61 S CA 0.615 58.836 58.200 0.034 0.000 0.911 61 S CB 0.478 63.703 63.200 0.042 0.000 0.812 61 S HN 0.458 nan 8.310 nan 0.000 0.497 62 G N 2.795 111.625 108.800 0.050 0.000 2.341 62 G HA2 -0.196 3.765 3.960 0.000 0.000 0.278 62 G HA3 -0.196 3.765 3.960 0.000 0.000 0.278 62 G C -0.058 174.865 174.900 0.039 0.000 1.111 62 G CA 0.361 45.477 45.100 0.028 0.000 0.982 62 G HN 0.734 nan 8.290 nan 0.000 0.502 63 N N -2.326 116.425 118.700 0.085 0.000 1.899 63 N HA 0.071 4.811 4.740 0.000 0.000 0.223 63 N C 0.379 175.972 175.510 0.138 0.000 1.411 63 N CA 0.499 53.604 53.050 0.093 0.000 0.737 63 N CB 0.193 38.723 38.487 0.072 0.000 1.100 63 N HN 0.921 nan 8.380 nan 0.000 0.527 64 V N 1.926 121.950 119.914 0.183 0.000 2.720 64 V HA 0.112 4.232 4.120 0.000 0.000 0.307 64 V C 0.618 176.840 176.094 0.213 0.000 1.071 64 V CA 0.265 62.697 62.300 0.219 0.000 1.199 64 V CB 0.568 32.544 31.823 0.254 0.000 0.900 64 V HN 0.492 nan 8.190 nan 0.000 0.494 65 S N 4.828 120.641 115.700 0.188 0.000 2.576 65 S HA 0.117 4.587 4.470 0.000 0.000 0.276 65 S C 0.835 175.431 174.600 -0.007 0.000 1.339 65 S CA 0.028 58.270 58.200 0.070 0.000 1.039 65 S CB 0.859 64.022 63.200 -0.062 0.000 0.902 65 S HN 0.787 nan 8.310 nan 0.000 0.516 66 I N 4.932 125.445 120.570 -0.096 0.000 2.439 66 I HA -0.007 4.163 4.170 0.000 0.000 0.251 66 I C 1.538 177.541 176.117 -0.190 0.000 1.139 66 I CA 1.288 62.420 61.300 -0.279 0.000 1.438 66 I CB -0.369 37.458 38.000 -0.288 0.000 1.085 66 I HN 0.793 nan 8.210 nan 0.000 0.427 67 I N 0.223 120.697 120.570 -0.160 0.000 2.208 67 I HA -0.337 3.833 4.170 0.000 0.000 0.245 67 I C 2.385 178.429 176.117 -0.123 0.000 1.097 67 I CA 1.894 63.095 61.300 -0.164 0.000 1.363 67 I CB -0.856 37.001 38.000 -0.240 0.000 1.051 67 I HN 0.286 nan 8.210 nan 0.000 0.413 68 H N -0.903 118.128 119.070 -0.066 0.000 2.353 68 H HA -0.116 4.440 4.556 0.000 0.000 0.300 68 H C 2.348 177.699 175.328 0.039 0.000 1.090 68 H CA 1.394 57.426 56.048 -0.026 0.000 1.327 68 H CB -0.059 29.671 29.762 -0.055 0.000 1.383 68 H HN 0.081 nan 8.280 nan 0.000 0.508 69 V N 1.326 121.293 119.914 0.088 0.000 2.255 69 V HA -0.305 3.815 4.120 0.000 0.000 0.247 69 V C 1.848 178.015 176.094 0.121 0.000 1.051 69 V CA 1.996 64.317 62.300 0.035 0.000 1.018 69 V CB -0.361 31.268 31.823 -0.322 0.000 0.641 69 V HN 0.549 nan 8.190 nan 0.000 0.445 70 N N 0.222 118.956 118.700 0.057 0.000 2.104 70 N HA -0.132 4.608 4.740 0.000 0.000 0.190 70 N C 2.058 177.636 175.510 0.114 0.000 1.024 70 N CA 1.772 54.874 53.050 0.087 0.000 0.853 70 N CB -0.541 37.968 38.487 0.037 0.000 1.008 70 N HN 0.412 nan 8.380 nan 0.000 0.424 71 S N 0.074 115.849 115.700 0.124 0.000 2.383 71 S HA -0.128 4.342 4.470 0.000 0.000 0.227 71 S C 1.770 176.489 174.600 0.197 0.000 1.026 71 S CA 0.629 58.923 58.200 0.156 0.000 0.981 71 S CB -0.360 62.934 63.200 0.156 0.000 0.818 71 S HN 0.481 nan 8.310 nan 0.000 0.472 72 Y N 2.143 122.506 120.300 0.105 0.000 2.200 72 Y HA 0.003 4.553 4.550 0.000 0.000 0.290 72 Y C 1.863 177.803 175.900 0.068 0.000 1.137 72 Y CA 1.127 59.277 58.100 0.083 0.000 1.163 72 Y CB -0.434 38.081 38.460 0.092 0.000 0.988 72 Y HN 0.114 nan 8.280 nan 0.000 0.518 73 L N -0.866 120.402 121.223 0.075 0.000 2.079 73 L HA -0.257 4.083 4.340 0.000 0.000 0.210 73 L C 2.315 179.192 176.870 0.011 0.000 1.081 73 L CA 1.805 56.644 54.840 -0.002 0.000 0.752 73 L CB -0.773 41.354 42.059 0.112 0.000 0.896 73 L HN 0.356 nan 8.230 nan 0.000 0.433 74 Y N 0.516 120.770 120.300 -0.076 0.000 2.293 74 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 74 Y C 2.169 177.960 175.900 -0.182 0.000 1.137 74 Y CA 1.221 59.219 58.100 -0.170 0.000 1.202 74 Y CB -0.523 37.745 38.460 -0.319 0.000 0.990 74 Y HN 0.030 nan 8.280 nan 0.000 0.537 75 G N -0.246 108.362 108.800 -0.320 0.000 2.394 75 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 75 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 75 G C 1.788 176.476 174.900 -0.354 0.000 1.176 75 G CA 0.726 45.599 45.100 -0.379 0.000 0.786 75 G HN 0.535 nan 8.290 nan 0.000 0.533 76 A N 0.126 122.695 122.820 -0.419 0.000 2.014 76 A HA 0.281 4.601 4.320 0.000 0.000 0.218 76 A C 2.103 179.551 177.584 -0.228 0.000 1.163 76 A CA 0.751 52.571 52.037 -0.362 0.000 0.652 76 A CB -0.189 18.470 19.000 -0.567 0.000 0.808 76 A HN 0.348 nan 8.150 nan 0.000 0.449 77 L N -1.338 119.755 121.223 -0.215 0.000 2.667 77 L HA 0.170 4.510 4.340 0.000 0.000 0.232 77 L C 1.974 178.790 176.870 -0.090 0.000 1.138 77 L CA 0.117 54.849 54.840 -0.179 0.000 0.921 77 L CB -0.039 41.881 42.059 -0.231 0.000 1.180 77 L HN 0.322 nan 8.230 nan 0.000 0.487 78 K N 0.983 121.296 120.400 -0.146 0.000 2.148 78 K HA -0.161 4.160 4.320 0.000 0.000 0.204 78 K C 0.641 177.165 176.600 -0.128 0.000 1.050 78 K CA 1.672 57.847 56.287 -0.186 0.000 0.942 78 K CB 0.220 32.458 32.500 -0.436 0.000 0.724 78 K HN 0.268 nan 8.250 nan 0.000 0.446 79 D N -0.071 120.258 120.400 -0.119 0.000 2.349 79 D HA 0.128 4.768 4.640 0.000 0.000 0.214 79 D C -0.245 176.016 176.300 -0.065 0.000 1.063 79 D CA 0.075 54.027 54.000 -0.081 0.000 0.847 79 D CB 0.334 41.099 40.800 -0.058 0.000 0.933 79 D HN 0.130 nan 8.370 nan 0.000 0.513 80 I N 2.292 122.798 120.570 -0.107 0.000 2.505 80 I HA 0.091 4.261 4.170 0.000 0.000 0.287 80 I C 0.462 176.452 176.117 -0.212 0.000 1.104 80 I CA 0.037 61.275 61.300 -0.103 0.000 1.387 80 I CB 0.218 38.140 38.000 -0.130 0.000 1.404 80 I HN -0.199 nan 8.210 nan 0.000 0.528 81 R N 4.798 125.256 120.500 -0.071 0.000 2.854 81 R HA 0.802 5.142 4.340 0.000 0.000 0.271 81 R C -0.266 175.968 176.300 -0.110 0.000 0.996 81 R CA -1.018 55.043 56.100 -0.064 0.000 0.961 81 R CB 2.036 32.320 30.300 -0.026 0.000 1.182 81 R HN 0.738 nan 8.270 nan 0.000 0.479 82 G N 0.664 109.310 108.800 -0.256 0.000 2.682 82 G HA2 0.360 4.320 3.960 0.000 0.000 0.300 82 G HA3 0.360 4.320 3.960 0.000 0.000 0.300 82 G C -1.338 173.347 174.900 -0.357 0.000 1.391 82 G CA -0.531 44.086 45.100 -0.805 0.000 0.990 82 G HN 0.272 nan 8.290 nan 0.000 0.501 83 K N 1.450 121.787 120.400 -0.105 0.000 2.183 83 K HA 0.505 4.825 4.320 0.000 0.000 0.274 83 K C -0.746 176.030 176.600 0.293 0.000 1.009 83 K CA -0.677 55.678 56.287 0.114 0.000 0.888 83 K CB 0.988 33.532 32.500 0.073 0.000 1.078 83 K HN 0.219 nan 8.250 nan 0.000 0.459 84 L N 4.202 125.559 121.223 0.224 0.000 2.292 84 L HA 0.159 4.499 4.340 0.000 0.000 0.284 84 L C 0.612 177.511 176.870 0.047 0.000 1.065 84 L CA 0.298 55.216 54.840 0.131 0.000 0.806 84 L CB 1.430 43.564 42.059 0.126 0.000 1.175 84 L HN 0.722 nan 8.230 nan 0.000 0.431 85 D N 0.824 121.213 120.400 -0.019 0.000 2.137 85 D HA 0.003 4.644 4.640 0.000 0.000 0.202 85 D C 0.399 176.682 176.300 -0.029 0.000 0.970 85 D CA 1.366 55.349 54.000 -0.027 0.000 0.837 85 D CB 0.358 41.123 40.800 -0.058 0.000 0.981 85 D HN 0.255 nan 8.370 nan 0.000 0.475 86 K N 0.588 120.955 120.400 -0.054 0.000 2.378 86 K HA 0.252 4.572 4.320 0.000 0.000 0.244 86 K C -1.008 175.590 176.600 -0.003 0.000 1.039 86 K CA -0.720 55.547 56.287 -0.035 0.000 0.863 86 K CB 1.218 33.683 32.500 -0.058 0.000 1.326 86 K HN -0.096 nan 8.250 nan 0.000 0.460 87 D N 0.483 120.898 120.400 0.025 0.000 2.423 87 D HA -0.018 4.622 4.640 0.000 0.000 0.238 87 D C -0.352 176.033 176.300 0.141 0.000 1.142 87 D CA 0.395 54.441 54.000 0.077 0.000 0.884 87 D CB 0.541 41.374 40.800 0.056 0.000 1.199 87 D HN 0.214 nan 8.370 nan 0.000 0.438 88 W N 1.738 123.009 121.300 -0.050 0.000 2.424 88 W HA 0.324 4.984 4.660 0.000 0.000 0.318 88 W C -1.156 175.325 176.519 -0.063 0.000 1.016 88 W CA -1.104 56.197 57.345 -0.073 0.000 1.268 88 W CB 0.575 29.984 29.460 -0.085 0.000 1.297 88 W HN 0.010 nan 8.180 nan 0.000 0.428 89 S N 3.353 119.161 115.700 0.179 0.000 2.557 89 S HA 0.625 5.095 4.470 0.000 0.000 0.291 89 S C -1.009 173.552 174.600 -0.065 0.000 1.116 89 S CA -0.699 57.491 58.200 -0.017 0.000 0.992 89 S CB 2.087 65.287 63.200 0.001 0.000 1.028 89 S HN 0.238 nan 8.310 nan 0.000 0.484 90 S N 1.551 117.168 115.700 -0.137 0.000 2.677 90 S HA 0.612 5.082 4.470 0.000 0.000 0.283 90 S C -0.714 173.852 174.600 -0.057 0.000 1.159 90 S CA -0.628 57.498 58.200 -0.124 0.000 1.001 90 S CB -0.199 62.937 63.200 -0.106 0.000 1.032 90 S HN 0.702 nan 8.310 nan 0.000 0.487 91 F N 3.048 122.894 119.950 -0.172 0.000 3.004 91 F HA -0.216 4.311 4.527 0.000 0.000 0.264 91 F C 1.603 177.275 175.800 -0.213 0.000 0.979 91 F CA 1.266 59.124 58.000 -0.237 0.000 0.896 91 F CB -1.617 37.052 39.000 -0.551 0.000 0.813 91 F HN 1.144 nan 8.300 nan 0.000 0.804 92 G N -1.074 107.712 108.800 -0.022 0.000 2.234 92 G HA2 -0.355 3.605 3.960 0.000 0.000 0.260 92 G HA3 -0.355 3.605 3.960 0.000 0.000 0.260 92 G C 0.200 175.087 174.900 -0.022 0.000 0.987 92 G CA 0.007 45.103 45.100 -0.007 0.000 0.625 92 G HN 0.443 nan 8.290 nan 0.000 0.532 93 I N 2.098 122.635 120.570 -0.055 0.000 2.471 93 I HA 0.239 4.409 4.170 0.000 0.000 0.286 93 I C -0.037 176.044 176.117 -0.060 0.000 1.079 93 I CA -0.523 60.748 61.300 -0.049 0.000 1.398 93 I CB 0.841 38.813 38.000 -0.046 0.000 1.403 93 I HN 0.032 nan 8.210 nan 0.000 0.530 94 N N 7.635 126.311 118.700 -0.040 0.000 2.602 94 N HA 0.263 5.003 4.740 0.000 0.000 0.238 94 N C 1.072 176.554 175.510 -0.047 0.000 1.084 94 N CA -0.096 52.935 53.050 -0.032 0.000 0.952 94 N CB 0.866 39.350 38.487 -0.004 0.000 1.244 94 N HN 0.559 nan 8.380 nan 0.000 0.512 95 I N -0.108 120.393 120.570 -0.115 0.000 2.315 95 I HA -0.042 4.129 4.170 0.000 0.000 0.248 95 I C 1.363 177.484 176.117 0.007 0.000 1.117 95 I CA 0.704 61.910 61.300 -0.156 0.000 1.404 95 I CB 0.041 37.717 38.000 -0.539 0.000 1.071 95 I HN 0.407 nan 8.210 nan 0.000 0.419 96 G N -0.032 108.821 108.800 0.087 0.000 2.547 96 G HA2 0.385 4.345 3.960 0.000 0.000 0.291 96 G HA3 0.385 4.345 3.960 0.000 0.000 0.291 96 G C -1.345 173.630 174.900 0.125 0.000 1.471 96 G CA -0.761 44.417 45.100 0.130 0.000 0.798 96 G HN -0.159 nan 8.290 nan 0.000 0.504 97 K N -0.290 120.167 120.400 0.095 0.000 2.210 97 K HA 0.721 5.041 4.320 0.000 0.000 0.236 97 K C 0.156 176.799 176.600 0.071 0.000 1.016 97 K CA -0.563 55.768 56.287 0.073 0.000 0.913 97 K CB 1.960 34.490 32.500 0.050 0.000 1.141 97 K HN 0.650 nan 8.250 nan 0.000 0.462 98 A N 0.667 123.516 122.820 0.048 0.000 2.410 98 A HA 0.457 4.777 4.320 0.000 0.000 0.292 98 A C 0.809 178.415 177.584 0.037 0.000 1.232 98 A CA 0.865 52.924 52.037 0.037 0.000 0.893 98 A CB -1.018 17.994 19.000 0.019 0.000 1.131 98 A HN 0.884 nan 8.150 nan 0.000 0.530 99 G N 2.508 111.336 108.800 0.046 0.000 3.330 99 G HA2 -0.155 3.805 3.960 0.000 0.000 0.197 99 G HA3 -0.155 3.805 3.960 0.000 0.000 0.197 99 G C -0.011 174.920 174.900 0.052 0.000 1.284 99 G CA 0.073 45.199 45.100 0.042 0.000 0.921 99 G HN 0.888 nan 8.290 nan 0.000 0.466 100 D N 1.919 122.355 120.400 0.059 0.000 2.383 100 D HA 0.509 5.149 4.640 0.000 0.000 0.248 100 D C 0.486 176.837 176.300 0.085 0.000 1.170 100 D CA 0.779 54.816 54.000 0.062 0.000 0.977 100 D CB 1.033 41.866 40.800 0.055 0.000 1.120 100 D HN 0.624 nan 8.370 nan 0.000 0.481 101 T N -2.461 112.137 114.554 0.074 0.000 2.940 101 T HA 0.715 5.065 4.350 0.000 0.000 0.288 101 T C 0.090 174.846 174.700 0.093 0.000 1.033 101 T CA -0.930 61.219 62.100 0.082 0.000 1.033 101 T CB 1.524 70.417 68.868 0.042 0.000 1.079 101 T HN 0.575 nan 8.240 nan 0.000 0.496 102 I N -0.364 120.279 120.570 0.122 0.000 3.004 102 I HA 0.647 4.817 4.170 0.000 0.000 0.305 102 I C 0.197 176.378 176.117 0.108 0.000 1.312 102 I CA -0.884 60.489 61.300 0.121 0.000 0.992 102 I CB 1.952 40.048 38.000 0.161 0.000 1.282 102 I HN 0.967 nan 8.210 nan 0.000 0.449 103 G N 3.294 112.089 108.800 -0.009 0.000 2.532 103 G HA2 0.382 4.342 3.960 0.000 0.000 0.291 103 G HA3 0.382 4.342 3.960 0.000 0.000 0.291 103 G C 0.651 175.246 174.900 -0.508 0.000 1.349 103 G CA -0.520 44.427 45.100 -0.255 0.000 1.038 103 G HN 0.647 nan 8.290 nan 0.000 0.518 104 I N -0.976 118.977 120.570 -1.028 0.000 2.756 104 I HA -0.018 4.152 4.170 0.000 0.000 0.262 104 I C 0.303 175.945 176.117 -0.793 0.000 1.225 104 I CA 0.711 61.248 61.300 -1.272 0.000 1.472 104 I CB -0.191 36.926 38.000 -1.472 0.000 1.094 104 I HN 0.073 nan 8.210 nan 0.000 0.454 105 F N 2.085 121.916 119.950 -0.198 0.000 2.441 105 F HA 0.117 4.645 4.527 0.000 0.000 0.337 105 F C 1.079 176.844 175.800 -0.058 0.000 1.182 105 F CA -1.018 56.933 58.000 -0.082 0.000 1.279 105 F CB -0.324 38.668 39.000 -0.013 0.000 1.614 105 F HN 0.069 nan 8.300 nan 0.000 0.574 106 D N -0.114 120.304 120.400 0.030 0.000 2.269 106 D HA -0.087 4.553 4.640 0.000 0.000 0.208 106 D C 0.704 177.004 176.300 0.001 0.000 0.963 106 D CA 0.519 54.517 54.000 -0.004 0.000 0.864 106 D CB -0.352 40.386 40.800 -0.104 0.000 0.936 106 D HN 0.267 nan 8.370 nan 0.000 0.505 107 L N -0.446 120.784 121.223 0.012 0.000 2.436 107 L HA 0.402 4.743 4.340 0.000 0.000 0.265 107 L C 0.080 176.940 176.870 -0.018 0.000 1.168 107 L CA -1.444 53.376 54.840 -0.034 0.000 0.815 107 L CB 0.401 42.409 42.059 -0.086 0.000 1.109 107 L HN -0.252 nan 8.230 nan 0.000 0.462 108 V N 1.584 121.459 119.914 -0.066 0.000 2.455 108 V HA 0.379 4.500 4.120 0.000 0.000 0.273 108 V C 0.653 176.651 176.094 -0.160 0.000 1.045 108 V CA -0.208 62.036 62.300 -0.092 0.000 0.976 108 V CB 0.399 32.167 31.823 -0.093 0.000 0.993 108 V HN 1.011 nan 8.190 nan 0.000 0.475 109 S N 6.701 122.285 115.700 -0.194 0.000 2.525 109 S HA 0.788 5.258 4.470 0.000 0.000 0.278 109 S C -0.651 173.753 174.600 -0.327 0.000 1.234 109 S CA -0.742 57.270 58.200 -0.313 0.000 1.058 109 S CB 1.042 63.973 63.200 -0.449 0.000 0.983 109 S HN 0.490 nan 8.310 nan 0.000 0.495 110 L N 1.451 122.423 121.223 -0.419 0.000 2.301 110 L HA 0.645 4.986 4.340 0.000 0.000 0.264 110 L C -0.199 176.505 176.870 -0.276 0.000 1.016 110 L CA -1.312 53.297 54.840 -0.385 0.000 0.821 110 L CB 1.393 43.087 42.059 -0.607 0.000 1.346 110 L HN 0.498 nan 8.230 nan 0.000 0.429 111 K N 1.202 121.518 120.400 -0.141 0.000 2.185 111 K HA 0.638 4.958 4.320 0.000 0.000 0.269 111 K C -0.202 176.416 176.600 0.031 0.000 0.987 111 K CA -0.400 55.845 56.287 -0.070 0.000 0.865 111 K CB 2.008 34.471 32.500 -0.060 0.000 1.090 111 K HN 0.697 nan 8.250 nan 0.000 0.450 112 A N 3.322 126.160 122.820 0.030 0.000 2.262 112 A HA 0.319 4.639 4.320 0.000 0.000 0.273 112 A C 0.964 178.557 177.584 0.015 0.000 1.202 112 A CA -0.460 51.609 52.037 0.052 0.000 0.811 112 A CB -0.042 18.966 19.000 0.013 0.000 1.159 112 A HN 0.688 nan 8.150 nan 0.000 0.505 113 L N -1.571 119.647 121.223 -0.009 0.000 2.469 113 L HA 0.220 4.560 4.340 0.000 0.000 0.172 113 L C 0.374 177.232 176.870 -0.020 0.000 1.042 113 L CA -0.038 54.790 54.840 -0.020 0.000 0.992 113 L CB -1.395 40.642 42.059 -0.037 0.000 1.556 113 L HN 0.601 nan 8.230 nan 0.000 0.497 114 D N -0.129 120.258 120.400 -0.022 0.000 2.289 114 D HA 0.165 4.805 4.640 0.000 0.000 0.266 114 D C 0.414 176.700 176.300 -0.022 0.000 1.243 114 D CA 0.469 54.458 54.000 -0.018 0.000 1.019 114 D CB -0.029 40.762 40.800 -0.016 0.000 1.126 114 D HN 0.749 nan 8.370 nan 0.000 0.541 115 G N -0.356 108.435 108.800 -0.016 0.000 2.287 115 G HA2 0.223 4.183 3.960 0.000 0.000 0.235 115 G HA3 0.223 4.183 3.960 0.000 0.000 0.235 115 G C 0.396 175.276 174.900 -0.033 0.000 1.258 115 G CA -0.308 44.783 45.100 -0.016 0.000 0.884 115 G HN 0.285 nan 8.290 nan 0.000 0.518 116 V N 2.698 122.585 119.914 -0.045 0.000 2.479 116 V HA 0.143 4.263 4.120 0.000 0.000 0.281 116 V C 1.532 177.583 176.094 -0.070 0.000 1.031 116 V CA -0.408 61.838 62.300 -0.090 0.000 1.038 116 V CB 0.499 32.232 31.823 -0.150 0.000 0.981 116 V HN 0.679 nan 8.190 nan 0.000 0.478 117 L N 3.427 124.605 121.223 -0.076 0.000 2.042 117 L HA 0.048 4.388 4.340 0.000 0.000 0.210 117 L C -0.817 176.031 176.870 -0.037 0.000 1.076 117 L CA 0.982 55.793 54.840 -0.047 0.000 0.749 117 L CB -1.221 40.812 42.059 -0.044 0.000 0.893 117 L HN 0.605 nan 8.230 nan 0.000 0.432 118 P HA -0.023 nan 4.420 nan 0.000 0.266 118 P C 0.045 177.362 177.300 0.027 0.000 1.215 118 P CA 0.419 63.509 63.100 -0.018 0.000 0.763 118 P CB 0.648 32.306 31.700 -0.070 0.000 0.806 119 D N 1.577 122.017 120.400 0.067 0.000 2.394 119 D HA 0.089 4.729 4.640 0.000 0.000 0.226 119 D C 0.992 177.402 176.300 0.182 0.000 0.990 119 D CA 0.911 54.967 54.000 0.093 0.000 0.902 119 D CB 0.813 41.659 40.800 0.077 0.000 1.038 119 D HN 0.497 nan 8.370 nan 0.000 0.499 120 G N -0.736 108.192 108.800 0.212 0.000 3.100 120 G HA2 0.399 4.359 3.960 0.000 0.000 0.174 120 G HA3 0.399 4.359 3.960 0.000 0.000 0.174 120 G C -0.772 174.312 174.900 0.308 0.000 1.136 120 G CA 0.245 45.538 45.100 0.322 0.000 0.881 120 G HN 0.097 nan 8.290 nan 0.000 0.616 121 V N 0.071 120.097 119.914 0.187 0.000 4.438 121 V HA 0.063 4.183 4.120 0.000 0.000 0.425 121 V C 0.047 176.219 176.094 0.129 0.000 0.682 121 V CA 0.958 63.341 62.300 0.138 0.000 1.725 121 V CB -1.590 30.311 31.823 0.130 0.000 2.088 121 V HN 1.496 nan 8.190 nan 0.000 0.484 122 S N 2.746 118.452 115.700 0.010 0.000 2.564 122 S HA 0.646 5.116 4.470 0.000 0.000 0.274 122 S C -1.319 173.244 174.600 -0.062 0.000 1.124 122 S CA -0.562 57.559 58.200 -0.131 0.000 0.869 122 S CB 2.415 65.344 63.200 -0.452 0.000 1.105 122 S HN 0.828 nan 8.310 nan 0.000 0.472 123 D N 2.394 122.768 120.400 -0.044 0.000 2.381 123 D HA 0.590 5.230 4.640 0.000 0.000 0.235 123 D C 0.884 177.146 176.300 -0.062 0.000 1.068 123 D CA -0.245 53.758 54.000 0.005 0.000 0.832 123 D CB 1.852 42.729 40.800 0.128 0.000 1.101 123 D HN 0.586 nan 8.370 nan 0.000 0.515 124 A N 2.839 125.625 122.820 -0.057 0.000 1.854 124 A HA -0.045 4.275 4.320 0.000 0.000 0.214 124 A C 1.199 178.747 177.584 -0.059 0.000 1.192 124 A CA 0.751 52.746 52.037 -0.069 0.000 0.611 124 A CB 0.002 18.972 19.000 -0.050 0.000 0.832 124 A HN 0.471 nan 8.150 nan 0.000 0.442 125 S N 1.344 117.016 115.700 -0.046 0.000 3.170 125 S HA 0.411 4.882 4.470 0.000 0.000 0.257 125 S C -0.321 174.237 174.600 -0.071 0.000 1.284 125 S CA -0.458 57.714 58.200 -0.046 0.000 0.973 125 S CB -0.110 63.072 63.200 -0.030 0.000 1.330 125 S HN 0.308 nan 8.310 nan 0.000 0.493 126 R N 1.473 121.920 120.500 -0.089 0.000 2.494 126 R HA 0.416 4.757 4.340 0.000 0.000 0.305 126 R C 0.459 176.709 176.300 -0.084 0.000 0.959 126 R CA -0.443 55.575 56.100 -0.136 0.000 0.864 126 R CB 1.497 31.683 30.300 -0.190 0.000 1.159 126 R HN 0.424 nan 8.270 nan 0.000 0.446 127 T N -0.172 114.339 114.554 -0.071 0.000 2.766 127 T HA -0.021 4.329 4.350 0.000 0.000 0.295 127 T C 1.154 175.851 174.700 -0.005 0.000 1.024 127 T CA 0.190 62.277 62.100 -0.022 0.000 1.018 127 T CB 0.616 69.486 68.868 0.004 0.000 1.002 127 T HN 0.505 nan 8.240 nan 0.000 0.532 128 S N 1.486 117.194 115.700 0.013 0.000 2.786 128 S HA 0.216 4.686 4.470 0.000 0.000 0.223 128 S C 1.130 175.752 174.600 0.036 0.000 0.956 128 S CA 0.094 58.306 58.200 0.020 0.000 0.961 128 S CB -0.965 62.246 63.200 0.018 0.000 0.784 128 S HN 0.752 nan 8.310 nan 0.000 0.519 129 A N 1.664 124.521 122.820 0.062 0.000 2.958 129 A HA 0.225 4.545 4.320 0.000 0.000 0.247 129 A C 0.858 178.396 177.584 -0.078 0.000 1.679 129 A CA 0.020 52.125 52.037 0.113 0.000 1.345 129 A CB -0.671 18.531 19.000 0.336 0.000 1.013 129 A HN 0.793 nan 8.150 nan 0.000 0.641 130 D N -0.450 119.917 120.400 -0.054 0.000 2.306 130 D HA -0.130 4.511 4.640 0.000 0.000 0.239 130 D C 1.504 177.775 176.300 -0.048 0.000 1.105 130 D CA 0.363 54.332 54.000 -0.051 0.000 0.950 130 D CB -0.453 40.395 40.800 0.080 0.000 1.036 130 D HN 0.224 nan 8.370 nan 0.000 0.428 131 D N 0.885 121.297 120.400 0.019 0.000 2.248 131 D HA -0.312 4.328 4.640 0.000 0.000 0.191 131 D C 1.703 178.127 176.300 0.206 0.000 1.013 131 D CA 1.532 55.608 54.000 0.127 0.000 0.883 131 D CB -0.008 40.861 40.800 0.115 0.000 0.915 131 D HN 0.221 nan 8.370 nan 0.000 0.448 132 K N -0.501 119.967 120.400 0.113 0.000 2.000 132 K HA -0.172 4.148 4.320 0.000 0.000 0.218 132 K C 2.278 178.986 176.600 0.179 0.000 1.053 132 K CA 2.101 58.478 56.287 0.149 0.000 0.946 132 K CB -0.411 32.237 32.500 0.247 0.000 0.723 132 K HN 0.532 nan 8.250 nan 0.000 0.446 133 W N -1.210 120.166 121.300 0.127 0.000 2.974 133 W HA 0.169 4.829 4.660 0.000 0.000 0.250 133 W C 1.329 177.995 176.519 0.246 0.000 1.074 133 W CA -0.341 57.078 57.345 0.124 0.000 1.410 133 W CB -0.638 28.864 29.460 0.070 0.000 0.846 133 W HN -0.080 nan 8.180 nan 0.000 0.680 134 L N 3.250 124.266 121.223 -0.346 0.000 2.056 134 L HA 0.082 4.422 4.340 0.000 0.000 0.207 134 L C -0.678 176.397 176.870 0.342 0.000 1.078 134 L CA 1.929 56.668 54.840 -0.169 0.000 0.749 134 L CB -1.853 39.881 42.059 -0.543 0.000 0.901 134 L HN -0.295 nan 8.230 nan 0.000 0.433 135 P HA -0.108 nan 4.420 nan 0.000 0.219 135 P C 2.071 179.705 177.300 0.557 0.000 1.150 135 P CA 1.086 64.469 63.100 0.471 0.000 0.814 135 P CB 0.063 31.967 31.700 0.340 0.000 0.787 136 L N -2.081 119.517 121.223 0.624 0.000 2.042 136 L HA -0.207 4.133 4.340 0.000 0.000 0.210 136 L C 2.548 179.686 176.870 0.446 0.000 1.076 136 L CA 1.737 56.872 54.840 0.492 0.000 0.749 136 L CB -1.193 41.020 42.059 0.256 0.000 0.893 136 L HN -0.068 nan 8.230 nan 0.000 0.432 137 Y N -0.177 120.331 120.300 0.347 0.000 2.114 137 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 137 Y C 2.250 178.345 175.900 0.325 0.000 1.143 137 Y CA 1.623 59.915 58.100 0.319 0.000 1.135 137 Y CB -0.298 38.385 38.460 0.372 0.000 0.980 137 Y HN 0.031 nan 8.280 nan 0.000 0.499 138 L N -0.644 120.805 121.223 0.376 0.000 2.017 138 L HA -0.264 4.076 4.340 0.000 0.000 0.208 138 L C 2.461 179.602 176.870 0.451 0.000 1.073 138 L CA 1.501 56.589 54.840 0.413 0.000 0.745 138 L CB -0.753 41.581 42.059 0.459 0.000 0.894 138 L HN 0.257 nan 8.230 nan 0.000 0.432 139 L N -0.508 120.934 121.223 0.364 0.000 2.141 139 L HA -0.107 4.233 4.340 0.000 0.000 0.209 139 L C 2.589 179.638 176.870 0.298 0.000 1.094 139 L CA 1.125 56.146 54.840 0.301 0.000 0.763 139 L CB -1.020 41.167 42.059 0.212 0.000 0.908 139 L HN 0.317 nan 8.230 nan 0.000 0.437 140 G N -0.085 108.848 108.800 0.221 0.000 2.471 140 G HA2 -0.141 3.819 3.960 0.000 0.000 0.219 140 G HA3 -0.141 3.819 3.960 0.000 0.000 0.219 140 G C 1.577 176.468 174.900 -0.015 0.000 1.125 140 G CA 0.257 45.433 45.100 0.127 0.000 0.775 140 G HN 0.271 nan 8.290 nan 0.000 0.548 141 L N -0.937 120.226 121.223 -0.100 0.000 2.313 141 L HA 0.071 4.411 4.340 0.000 0.000 0.214 141 L C 2.413 179.209 176.870 -0.122 0.000 1.119 141 L CA 0.343 54.927 54.840 -0.425 0.000 0.809 141 L CB -0.310 41.247 42.059 -0.837 0.000 0.933 141 L HN 0.267 nan 8.230 nan 0.000 0.449 142 Y N 1.046 121.419 120.300 0.121 0.000 2.200 142 Y HA -0.243 4.307 4.550 0.001 0.000 0.290 142 Y C 2.813 178.765 175.900 0.087 0.000 1.137 142 Y CA 1.540 59.777 58.100 0.229 0.000 1.163 142 Y CB -0.173 38.506 38.460 0.365 0.000 0.988 142 Y HN -0.015 nan 8.280 nan 0.000 0.518 143 R N -0.431 120.052 120.500 -0.028 0.000 2.075 143 R HA -0.102 4.238 4.340 0.000 0.000 0.232 143 R C 1.943 178.126 176.300 -0.195 0.000 1.126 143 R CA 1.715 57.734 56.100 -0.135 0.000 0.963 143 R CB -0.390 29.915 30.300 0.008 0.000 0.858 143 R HN 0.328 nan 8.270 nan 0.000 0.435 144 V N 0.203 120.002 119.914 -0.191 0.000 2.759 144 V HA -0.084 4.036 4.120 0.000 0.000 0.256 144 V C 2.265 178.194 176.094 -0.274 0.000 1.080 144 V CA 1.740 63.885 62.300 -0.259 0.000 1.101 144 V CB -0.464 31.226 31.823 -0.222 0.000 0.698 144 V HN 0.604 nan 8.190 nan 0.000 0.477 145 G N 1.604 110.305 108.800 -0.166 0.000 2.404 145 G HA2 -0.211 3.750 3.960 0.000 0.000 0.215 145 G HA3 -0.211 3.750 3.960 0.000 0.000 0.215 145 G C 1.326 176.175 174.900 -0.085 0.000 1.174 145 G CA 0.417 45.508 45.100 -0.016 0.000 0.780 145 G HN 0.637 nan 8.290 nan 0.000 0.537 146 R N 0.479 120.854 120.500 -0.207 0.000 3.081 146 R HA 0.260 4.600 4.340 0.000 0.000 0.280 146 R C -0.210 175.991 176.300 -0.164 0.000 1.372 146 R CA 0.079 56.073 56.100 -0.175 0.000 1.242 146 R CB -0.415 29.733 30.300 -0.255 0.000 1.316 146 R HN 0.129 nan 8.270 nan 0.000 0.585 147 T N -0.823 113.593 114.554 -0.232 0.000 2.893 147 T HA 0.183 4.534 4.350 0.000 0.000 0.291 147 T C -0.060 174.551 174.700 -0.148 0.000 1.028 147 T CA -0.504 61.459 62.100 -0.229 0.000 0.995 147 T CB 2.401 71.065 68.868 -0.339 0.000 1.051 147 T HN 0.254 nan 8.240 nan 0.000 0.470 148 Q N 2.489 122.304 119.800 0.024 0.000 2.431 148 Q HA 0.460 4.800 4.340 0.000 0.000 0.244 148 Q C 0.358 176.515 176.000 0.263 0.000 0.880 148 Q CA 0.573 56.491 55.803 0.193 0.000 0.954 148 Q CB 0.234 29.044 28.738 0.120 0.000 1.105 148 Q HN 0.754 nan 8.270 nan 0.000 0.558 149 M N 1.645 121.338 119.600 0.154 0.000 2.240 149 M HA 0.161 4.641 4.480 0.000 0.000 0.333 149 M C -1.791 174.647 176.300 0.231 0.000 1.110 149 M CA -1.608 53.779 55.300 0.146 0.000 1.173 149 M CB 0.597 33.244 32.600 0.079 0.000 1.458 149 M HN -0.119 nan 8.290 nan 0.000 0.458 150 P HA -0.112 nan 4.420 nan 0.000 0.310 150 P C 0.150 177.559 177.300 0.182 0.000 1.512 150 P CA 0.811 64.037 63.100 0.208 0.000 0.753 150 P CB -0.365 31.390 31.700 0.092 0.000 1.608 151 E N -1.518 118.772 120.200 0.149 0.000 2.511 151 E HA -0.132 4.218 4.350 0.000 0.000 0.196 151 E C 0.773 177.412 176.600 0.065 0.000 1.066 151 E CA 0.055 56.494 56.400 0.066 0.000 0.871 151 E CB -0.148 29.554 29.700 0.003 0.000 0.863 151 E HN 0.317 nan 8.360 nan 0.000 0.520 152 Y N 1.474 121.784 120.300 0.016 0.000 2.040 152 Y HA -0.352 4.198 4.550 0.000 0.000 0.275 152 Y C 2.629 178.542 175.900 0.022 0.000 1.171 152 Y CA 2.450 60.564 58.100 0.022 0.000 1.123 152 Y CB -0.261 38.220 38.460 0.035 0.000 0.963 152 Y HN 0.158 nan 8.280 nan 0.000 0.493 153 R N 0.392 121.011 120.500 0.198 0.000 2.159 153 R HA -0.187 4.153 4.340 0.000 0.000 0.237 153 R C 1.953 178.295 176.300 0.070 0.000 1.131 153 R CA 1.785 57.951 56.100 0.109 0.000 0.982 153 R CB -0.462 29.879 30.300 0.069 0.000 0.868 153 R HN 0.201 nan 8.270 nan 0.000 0.453 154 K N 1.466 121.901 120.400 0.058 0.000 2.002 154 K HA -0.064 4.256 4.320 0.000 0.000 0.209 154 K C 1.834 178.448 176.600 0.023 0.000 1.048 154 K CA 1.633 57.939 56.287 0.032 0.000 0.930 154 K CB 0.105 32.618 32.500 0.022 0.000 0.714 154 K HN 0.123 nan 8.250 nan 0.000 0.438 155 K N -0.117 120.291 120.400 0.014 0.000 2.296 155 K HA 0.032 4.353 4.320 0.000 0.000 0.200 155 K C 1.918 178.530 176.600 0.020 0.000 1.048 155 K CA 0.493 56.778 56.287 -0.002 0.000 0.966 155 K CB 0.081 32.552 32.500 -0.048 0.000 0.754 155 K HN 0.158 nan 8.250 nan 0.000 0.466 156 L N 0.404 121.659 121.223 0.054 0.000 2.240 156 L HA -0.073 4.268 4.340 0.000 0.000 0.211 156 L C 2.245 179.183 176.870 0.114 0.000 1.106 156 L CA 0.376 55.270 54.840 0.090 0.000 0.793 156 L CB 0.051 42.191 42.059 0.136 0.000 0.927 156 L HN 0.176 nan 8.230 nan 0.000 0.446 157 M N 0.023 119.674 119.600 0.085 0.000 2.254 157 M HA -0.178 4.302 4.480 0.000 0.000 0.265 157 M C 1.649 177.984 176.300 0.059 0.000 1.066 157 M CA 1.729 57.078 55.300 0.083 0.000 1.123 157 M CB -0.369 32.264 32.600 0.056 0.000 1.388 157 M HN 0.237 nan 8.290 nan 0.000 0.425 158 D N -0.796 119.623 120.400 0.031 0.000 2.126 158 D HA -0.168 4.472 4.640 0.000 0.000 0.190 158 D C 1.983 178.293 176.300 0.017 0.000 1.001 158 D CA 2.204 56.200 54.000 -0.007 0.000 0.841 158 D CB -0.719 40.071 40.800 -0.017 0.000 0.949 158 D HN 0.449 nan 8.370 nan 0.000 0.446 159 G N 0.257 109.104 108.800 0.078 0.000 2.459 159 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 159 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 159 G C 1.826 176.830 174.900 0.175 0.000 1.183 159 G CA 1.002 46.193 45.100 0.152 0.000 0.776 159 G HN 0.378 nan 8.290 nan 0.000 0.552 160 L N 0.485 121.813 121.223 0.174 0.000 2.042 160 L HA -0.126 4.214 4.340 0.000 0.000 0.210 160 L C 3.188 180.095 176.870 0.061 0.000 1.076 160 L CA 1.705 56.628 54.840 0.138 0.000 0.749 160 L CB -0.941 41.237 42.059 0.198 0.000 0.893 160 L HN 0.183 nan 8.230 nan 0.000 0.432 161 T N -0.740 113.840 114.554 0.043 0.000 2.788 161 T HA -0.119 4.231 4.350 0.000 0.000 0.268 161 T C 1.708 176.398 174.700 -0.017 0.000 1.044 161 T CA 1.274 63.374 62.100 0.000 0.000 1.139 161 T CB -0.245 68.610 68.868 -0.021 0.000 0.867 161 T HN 0.288 nan 8.240 nan 0.000 0.454 162 N N 0.952 119.647 118.700 -0.009 0.000 2.331 162 N HA -0.024 4.716 4.740 0.000 0.000 0.180 162 N C 1.976 177.516 175.510 0.049 0.000 1.019 162 N CA 0.786 53.838 53.050 0.004 0.000 0.881 162 N CB -0.192 38.308 38.487 0.020 0.000 0.972 162 N HN 0.363 nan 8.380 nan 0.000 0.435 163 Q N -0.265 119.577 119.800 0.070 0.000 2.187 163 Q HA 0.116 4.457 4.340 0.000 0.000 0.199 163 Q C 2.030 177.996 176.000 -0.057 0.000 0.957 163 Q CA 0.567 56.404 55.803 0.058 0.000 0.857 163 Q CB -0.237 28.539 28.738 0.063 0.000 0.929 163 Q HN 0.315 nan 8.270 nan 0.000 0.453 164 C N 0.690 119.952 119.300 -0.064 0.000 2.432 164 C HA -0.073 4.387 4.460 0.000 0.000 0.280 164 C C 1.811 176.761 174.990 -0.066 0.000 1.353 164 C CA 0.566 59.529 59.018 -0.091 0.000 1.766 164 C CB -0.563 27.137 27.740 -0.065 0.000 1.924 164 C HN 0.465 nan 8.230 nan 0.000 0.509 165 K N -0.281 120.098 120.400 -0.036 0.000 2.574 165 K HA -0.063 4.257 4.320 0.000 0.000 0.193 165 K C 1.510 178.100 176.600 -0.017 0.000 1.035 165 K CA 0.876 57.150 56.287 -0.022 0.000 0.982 165 K CB -0.031 32.463 32.500 -0.009 0.000 0.795 165 K HN 0.404 nan 8.250 nan 0.000 0.491 166 M N -0.733 118.851 119.600 -0.027 0.000 2.879 166 M HA 0.311 4.791 4.480 0.000 0.000 0.241 166 M C 0.473 176.740 176.300 -0.055 0.000 1.523 166 M CA 0.618 55.917 55.300 -0.002 0.000 1.195 166 M CB 0.866 33.517 32.600 0.084 0.000 1.277 166 M HN 0.049 nan 8.290 nan 0.000 0.557 167 I N -2.055 118.417 120.570 -0.163 0.000 3.511 167 I HA 0.295 4.465 4.170 0.000 0.000 0.314 167 I C -1.093 174.865 176.117 -0.265 0.000 1.231 167 I CA -1.102 60.064 61.300 -0.224 0.000 0.989 167 I CB 1.375 39.183 38.000 -0.321 0.000 1.331 167 I HN -0.021 nan 8.210 nan 0.000 0.465 168 N N 1.805 120.334 118.700 -0.285 0.000 2.416 168 N HA 0.096 4.836 4.740 0.000 0.000 0.246 168 N C -1.296 173.997 175.510 -0.362 0.000 1.260 168 N CA 0.082 52.972 53.050 -0.266 0.000 0.897 168 N CB 0.157 38.512 38.487 -0.220 0.000 1.110 168 N HN 0.312 nan 8.380 nan 0.000 0.439 169 E N 1.287 121.293 120.200 -0.322 0.000 2.351 169 E HA 0.040 4.390 4.350 0.000 0.000 0.266 169 E C -0.511 175.703 176.600 -0.643 0.000 1.031 169 E CA 0.274 56.408 56.400 -0.443 0.000 0.911 169 E CB 0.287 29.774 29.700 -0.354 0.000 0.986 169 E HN 0.346 nan 8.360 nan 0.000 0.446 170 Q N 2.911 122.264 119.800 -0.745 0.000 2.295 170 Q HA 0.266 4.606 4.340 0.000 0.000 0.259 170 Q C -1.353 174.266 176.000 -0.635 0.000 0.966 170 Q CA -0.490 54.892 55.803 -0.701 0.000 0.763 170 Q CB 1.169 29.639 28.738 -0.447 0.000 1.283 170 Q HN 0.435 nan 8.270 nan 0.000 0.445 171 F N 0.662 120.567 119.950 -0.074 0.000 2.404 171 F HA 0.394 4.921 4.527 0.001 0.000 0.339 171 F C 1.226 177.016 175.800 -0.017 0.000 1.105 171 F CA -0.551 57.438 58.000 -0.019 0.000 1.087 171 F CB 1.126 40.142 39.000 0.027 0.000 1.143 171 F HN 0.480 nan 8.300 nan 0.000 0.491 172 E N 1.042 121.363 120.200 0.200 0.000 2.354 172 E HA 0.142 4.492 4.350 0.000 0.000 0.203 172 E C -1.966 174.739 176.600 0.174 0.000 0.841 172 E CA -0.140 56.334 56.400 0.124 0.000 1.046 172 E CB -0.333 29.403 29.700 0.060 0.000 1.040 172 E HN 0.371 nan 8.360 nan 0.000 0.504 173 P HA 0.246 nan 4.420 nan 0.000 0.287 173 P C 0.011 177.375 177.300 0.106 0.000 1.296 173 P CA -0.418 62.793 63.100 0.185 0.000 0.811 173 P CB 1.026 32.887 31.700 0.269 0.000 1.211 174 L N -0.501 120.744 121.223 0.035 0.000 2.475 174 L HA 0.145 4.485 4.340 0.000 0.000 0.253 174 L C 2.039 178.903 176.870 -0.011 0.000 1.198 174 L CA -0.627 54.214 54.840 0.002 0.000 0.814 174 L CB -0.049 41.992 42.059 -0.030 0.000 1.134 174 L HN 0.109 nan 8.230 nan 0.000 0.478 175 V N 0.429 120.327 119.914 -0.027 0.000 2.256 175 V HA -0.074 4.047 4.120 0.000 0.000 0.240 175 V C -0.506 175.542 176.094 -0.075 0.000 1.036 175 V CA 1.380 63.655 62.300 -0.042 0.000 1.008 175 V CB -1.708 30.088 31.823 -0.045 0.000 0.648 175 V HN 0.828 nan 8.190 nan 0.000 0.453 176 P HA 0.007 nan 4.420 nan 0.000 0.217 176 P C 1.370 178.593 177.300 -0.127 0.000 1.153 176 P CA 0.936 63.975 63.100 -0.102 0.000 0.843 176 P CB 0.046 31.699 31.700 -0.078 0.000 0.794 177 E N -0.344 119.786 120.200 -0.117 0.000 2.371 177 E HA 0.029 4.379 4.350 0.000 0.000 0.194 177 E C 2.135 178.601 176.600 -0.223 0.000 1.012 177 E CA 0.586 56.901 56.400 -0.141 0.000 0.860 177 E CB -0.610 29.029 29.700 -0.102 0.000 0.811 177 E HN 0.236 nan 8.360 nan 0.000 0.502 178 G N 1.758 110.424 108.800 -0.223 0.000 2.440 178 G HA2 -0.303 3.657 3.960 0.000 0.000 0.218 178 G HA3 -0.303 3.657 3.960 0.000 0.000 0.218 178 G C 1.549 176.002 174.900 -0.744 0.000 1.154 178 G CA 0.472 45.360 45.100 -0.353 0.000 0.767 178 G HN 0.139 nan 8.290 nan 0.000 0.552 179 R N 0.353 120.589 120.500 -0.440 0.000 2.120 179 R HA -0.040 4.300 4.340 0.000 0.000 0.234 179 R C 2.010 178.062 176.300 -0.413 0.000 1.123 179 R CA 1.277 57.168 56.100 -0.348 0.000 0.975 179 R CB -0.190 29.956 30.300 -0.256 0.000 0.866 179 R HN 0.272 nan 8.270 nan 0.000 0.446 180 D N 0.990 121.161 120.400 -0.382 0.000 2.178 180 D HA -0.115 4.525 4.640 0.000 0.000 0.202 180 D C 1.654 177.755 176.300 -0.331 0.000 0.974 180 D CA 1.042 54.883 54.000 -0.266 0.000 0.841 180 D CB -0.058 40.631 40.800 -0.185 0.000 0.953 180 D HN 0.429 nan 8.370 nan 0.000 0.478 181 I N -3.347 116.874 120.570 -0.581 0.000 3.806 181 I HA 0.196 4.367 4.170 0.000 0.000 0.321 181 I C 0.874 176.437 176.117 -0.923 0.000 1.315 181 I CA 0.082 61.047 61.300 -0.558 0.000 1.148 181 I CB -0.540 37.224 38.000 -0.393 0.000 1.028 181 I HN -0.205 nan 8.210 nan 0.000 0.415 182 F N 0.531 120.125 119.950 -0.593 0.000 2.637 182 F HA 0.172 4.699 4.527 0.000 0.000 0.284 182 F C 1.860 177.494 175.800 -0.277 0.000 1.105 182 F CA -0.453 57.111 58.000 -0.726 0.000 1.356 182 F CB 0.001 38.745 39.000 -0.427 0.000 1.096 182 F HN 0.019 nan 8.300 nan 0.000 0.616 183 D N 1.029 121.436 120.400 0.011 0.000 2.144 183 D HA -0.130 4.510 4.640 0.000 0.000 0.199 183 D C 2.358 178.735 176.300 0.128 0.000 0.984 183 D CA 1.279 55.329 54.000 0.084 0.000 0.834 183 D CB -0.469 40.362 40.800 0.051 0.000 0.955 183 D HN 0.134 nan 8.370 nan 0.000 0.465 184 V N 0.342 120.329 119.914 0.122 0.000 2.548 184 V HA -0.179 3.941 4.120 0.000 0.000 0.249 184 V C 2.178 178.454 176.094 0.303 0.000 1.055 184 V CA 0.881 63.295 62.300 0.191 0.000 1.065 184 V CB -0.654 31.279 31.823 0.182 0.000 0.681 184 V HN 0.168 nan 8.190 nan 0.000 0.462 185 W N 1.331 122.628 121.300 -0.006 0.000 2.321 185 W HA -0.108 4.552 4.660 0.001 0.000 0.306 185 W C 2.582 179.140 176.519 0.065 0.000 1.217 185 W CA 1.378 58.618 57.345 -0.175 0.000 1.257 185 W CB -1.556 27.641 29.460 -0.438 0.000 1.145 185 W HN 0.317 nan 8.180 nan 0.000 0.509 186 G N 0.003 109.094 108.800 0.486 0.000 2.422 186 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 186 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 186 G C 1.399 176.495 174.900 0.327 0.000 1.146 186 G CA 1.048 46.462 45.100 0.524 0.000 0.769 186 G HN 0.193 nan 8.290 nan 0.000 0.547 187 N N 0.780 119.627 118.700 0.244 0.000 2.550 187 N HA -0.015 4.725 4.740 0.000 0.000 0.186 187 N C 0.082 175.677 175.510 0.141 0.000 1.110 187 N CA 0.330 53.481 53.050 0.168 0.000 0.912 187 N CB 0.031 38.599 38.487 0.135 0.000 0.968 187 N HN 0.426 nan 8.380 nan 0.000 0.448 188 D N -0.556 119.942 120.400 0.163 0.000 2.312 188 D HA 0.193 4.833 4.640 0.000 0.000 0.252 188 D C 0.652 177.031 176.300 0.132 0.000 1.150 188 D CA -0.072 54.002 54.000 0.123 0.000 0.870 188 D CB 0.863 41.722 40.800 0.099 0.000 1.153 188 D HN -0.159 nan 8.370 nan 0.000 0.457 189 S N 2.931 118.684 115.700 0.088 0.000 2.402 189 S HA -0.107 4.363 4.470 0.000 0.000 0.229 189 S C 1.471 176.118 174.600 0.079 0.000 1.021 189 S CA 0.550 58.797 58.200 0.078 0.000 0.974 189 S CB -0.067 63.171 63.200 0.063 0.000 0.800 189 S HN 0.578 nan 8.310 nan 0.000 0.484 190 N N 0.076 118.828 118.700 0.086 0.000 2.336 190 N HA 0.031 4.771 4.740 0.000 0.000 0.177 190 N C 1.480 177.025 175.510 0.057 0.000 1.018 190 N CA 0.559 53.654 53.050 0.074 0.000 0.878 190 N CB -0.309 38.221 38.487 0.073 0.000 0.997 190 N HN 0.442 nan 8.380 nan 0.000 0.433 191 Y N 2.342 122.614 120.300 -0.048 0.000 2.128 191 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 191 Y C 2.459 178.289 175.900 -0.117 0.000 1.154 191 Y CA 1.648 59.698 58.100 -0.083 0.000 1.149 191 Y CB -0.659 37.742 38.460 -0.099 0.000 0.976 191 Y HN -0.086 nan 8.280 nan 0.000 0.505 192 T N 0.452 114.974 114.554 -0.055 0.000 2.759 192 T HA -0.206 4.144 4.350 0.000 0.000 0.269 192 T C 1.822 176.341 174.700 -0.302 0.000 1.042 192 T CA 1.973 63.940 62.100 -0.221 0.000 1.140 192 T CB -0.169 68.682 68.868 -0.027 0.000 0.864 192 T HN 0.337 nan 8.240 nan 0.000 0.455 193 K N 0.188 120.494 120.400 -0.156 0.000 2.057 193 K HA 0.073 4.393 4.320 0.000 0.000 0.206 193 K C 2.161 178.683 176.600 -0.129 0.000 1.050 193 K CA 1.018 57.249 56.287 -0.094 0.000 0.935 193 K CB -0.217 32.341 32.500 0.098 0.000 0.715 193 K HN 0.324 nan 8.250 nan 0.000 0.439 194 I N 0.649 121.140 120.570 -0.132 0.000 2.163 194 I HA -0.323 3.848 4.170 0.000 0.000 0.243 194 I C 2.172 178.116 176.117 -0.289 0.000 1.085 194 I CA 1.123 62.348 61.300 -0.125 0.000 1.347 194 I CB -0.408 37.541 38.000 -0.085 0.000 1.044 194 I HN -0.061 nan 8.210 nan 0.000 0.408 195 V N 1.131 120.769 119.914 -0.460 0.000 2.252 195 V HA -0.379 3.741 4.120 0.000 0.000 0.249 195 V C 2.724 178.568 176.094 -0.418 0.000 1.056 195 V CA 2.301 64.315 62.300 -0.476 0.000 1.022 195 V CB -1.149 30.219 31.823 -0.759 0.000 0.641 195 V HN 0.552 nan 8.190 nan 0.000 0.445 196 A N -0.403 122.075 122.820 -0.570 0.000 1.933 196 A HA -0.072 4.248 4.320 0.000 0.000 0.218 196 A C 2.376 179.472 177.584 -0.812 0.000 1.175 196 A CA 2.059 53.544 52.037 -0.919 0.000 0.628 196 A CB -0.698 17.440 19.000 -1.436 0.000 0.814 196 A HN 0.605 nan 8.150 nan 0.000 0.444 197 A N -0.654 121.948 122.820 -0.363 0.000 1.930 197 A HA 0.071 4.391 4.320 0.000 0.000 0.217 197 A C 2.212 179.688 177.584 -0.180 0.000 1.175 197 A CA 1.577 53.576 52.037 -0.064 0.000 0.627 197 A CB -0.797 18.189 19.000 -0.022 0.000 0.815 197 A HN 0.335 nan 8.150 nan 0.000 0.443 198 V N 0.409 120.192 119.914 -0.218 0.000 2.295 198 V HA -0.269 3.852 4.120 0.000 0.000 0.246 198 V C 2.343 178.515 176.094 0.129 0.000 1.049 198 V CA 2.541 64.796 62.300 -0.075 0.000 1.024 198 V CB -0.785 31.021 31.823 -0.028 0.000 0.648 198 V HN 0.676 nan 8.190 nan 0.000 0.447 199 D N -0.800 119.604 120.400 0.007 0.000 2.117 199 D HA -0.230 4.410 4.640 0.000 0.000 0.197 199 D C 2.159 178.539 176.300 0.132 0.000 0.987 199 D CA 1.645 55.702 54.000 0.094 0.000 0.829 199 D CB -0.115 40.704 40.800 0.032 0.000 0.961 199 D HN 0.352 nan 8.370 nan 0.000 0.460 200 M N -1.036 118.521 119.600 -0.071 0.000 2.132 200 M HA -0.100 4.381 4.480 0.000 0.000 0.263 200 M C 1.792 178.256 176.300 0.273 0.000 1.065 200 M CA 1.122 56.498 55.300 0.127 0.000 1.122 200 M CB -0.171 32.452 32.600 0.038 0.000 1.365 200 M HN 0.117 nan 8.290 nan 0.000 0.411 201 F N 0.512 120.484 119.950 0.037 0.000 2.102 201 F HA -0.219 4.308 4.527 0.000 0.000 0.298 201 F C 1.352 177.123 175.800 -0.049 0.000 1.105 201 F CA 1.804 59.791 58.000 -0.022 0.000 1.239 201 F CB -0.359 38.419 39.000 -0.370 0.000 0.991 201 F HN 0.087 nan 8.300 nan 0.000 0.474 202 F N -1.093 118.982 119.950 0.209 0.000 2.661 202 F HA -0.041 4.487 4.527 0.000 0.000 0.298 202 F C 2.562 178.382 175.800 0.033 0.000 1.137 202 F CA 0.982 59.048 58.000 0.110 0.000 1.454 202 F CB -1.092 38.019 39.000 0.185 0.000 1.103 202 F HN 0.196 nan 8.300 nan 0.000 0.577 203 H N -0.567 118.559 119.070 0.094 0.000 2.428 203 H HA -0.131 4.425 4.556 0.000 0.000 0.296 203 H C 2.138 177.347 175.328 -0.198 0.000 1.062 203 H CA 1.389 57.438 56.048 0.003 0.000 1.350 203 H CB 0.169 29.973 29.762 0.070 0.000 1.403 203 H HN 0.266 nan 8.280 nan 0.000 0.533 204 M N 0.366 119.718 119.600 -0.414 0.000 2.123 204 M HA -0.027 4.453 4.480 0.000 0.000 0.263 204 M C -0.168 175.541 176.300 -0.985 0.000 1.069 204 M CA 1.455 56.193 55.300 -0.937 0.000 1.133 204 M CB -0.034 31.664 32.600 -1.503 0.000 1.356 204 M HN 0.064 nan 8.290 nan 0.000 0.415 205 F N 0.841 120.528 119.950 -0.437 0.000 2.344 205 F HA 0.361 4.888 4.527 0.000 0.000 0.344 205 F C 0.941 176.726 175.800 -0.025 0.000 1.140 205 F CA -0.510 57.326 58.000 -0.273 0.000 1.256 205 F CB -0.099 38.652 39.000 -0.416 0.000 1.573 205 F HN 0.037 nan 8.300 nan 0.000 0.547 206 K N 0.757 121.178 120.400 0.036 0.000 2.155 206 K HA -0.133 4.187 4.320 0.000 0.000 0.203 206 K C 1.666 178.327 176.600 0.101 0.000 1.052 206 K CA 1.107 57.428 56.287 0.056 0.000 0.948 206 K CB 0.018 32.490 32.500 -0.046 0.000 0.728 206 K HN 0.348 nan 8.250 nan 0.000 0.448 207 K N 0.103 120.569 120.400 0.110 0.000 2.444 207 K HA 0.015 4.335 4.320 0.000 0.000 0.193 207 K C 0.529 177.216 176.600 0.145 0.000 1.024 207 K CA 0.182 56.528 56.287 0.098 0.000 1.077 207 K CB -0.183 32.351 32.500 0.057 0.000 0.833 207 K HN 0.078 nan 8.250 nan 0.000 0.517 208 H N 2.445 121.604 119.070 0.149 0.000 2.790 208 H HA -0.035 4.521 4.556 0.000 0.000 0.358 208 H C 0.836 176.243 175.328 0.132 0.000 1.103 208 H CA 0.833 56.985 56.048 0.174 0.000 1.426 208 H CB 1.141 31.088 29.762 0.310 0.000 1.424 208 H HN 0.446 nan 8.280 nan 0.000 0.599 209 E N 2.655 122.689 120.200 -0.277 0.000 2.150 209 E HA -0.114 4.236 4.350 0.000 0.000 0.193 209 E C 1.428 178.034 176.600 0.010 0.000 0.985 209 E CA 0.851 57.179 56.400 -0.120 0.000 0.814 209 E CB -0.552 29.045 29.700 -0.171 0.000 0.752 209 E HN 0.390 nan 8.360 nan 0.000 0.466 210 C N 1.537 120.994 119.300 0.262 0.000 2.524 210 C HA 0.454 4.914 4.460 0.000 0.000 0.301 210 C C 2.276 177.122 174.990 -0.241 0.000 1.296 210 C CA 0.050 59.199 59.018 0.218 0.000 1.683 210 C CB -1.466 26.714 27.740 0.734 0.000 1.764 210 C HN 0.526 nan 8.230 nan 0.000 0.597 211 A N 1.361 124.073 122.820 -0.179 0.000 2.178 211 A HA -0.115 4.205 4.320 0.000 0.000 0.218 211 A C 2.253 179.547 177.584 -0.483 0.000 1.157 211 A CA 1.832 53.624 52.037 -0.408 0.000 0.689 211 A CB -0.429 18.541 19.000 -0.050 0.000 0.787 211 A HN 0.703 nan 8.150 nan 0.000 0.465 212 S N -1.082 114.401 115.700 -0.363 0.000 2.447 212 S HA -0.107 4.363 4.470 0.000 0.000 0.233 212 S C 1.492 175.958 174.600 -0.224 0.000 1.006 212 S CA 0.961 59.017 58.200 -0.240 0.000 0.957 212 S CB -0.798 62.369 63.200 -0.056 0.000 0.773 212 S HN 0.362 nan 8.310 nan 0.000 0.507 213 F N 2.179 121.955 119.950 -0.290 0.000 2.202 213 F HA 0.063 4.590 4.527 0.000 0.000 0.301 213 F C 2.593 178.324 175.800 -0.115 0.000 1.082 213 F CA 1.018 58.920 58.000 -0.164 0.000 1.313 213 F CB -0.458 38.409 39.000 -0.221 0.000 1.024 213 F HN 0.189 nan 8.300 nan 0.000 0.495 214 R N -1.118 119.316 120.500 -0.110 0.000 2.339 214 R HA -0.130 4.210 4.340 0.000 0.000 0.199 214 R C 1.507 177.781 176.300 -0.044 0.000 1.018 214 R CA 0.481 56.554 56.100 -0.046 0.000 1.036 214 R CB -0.301 29.953 30.300 -0.076 0.000 0.899 214 R HN 0.229 nan 8.270 nan 0.000 0.473 215 Y N -1.593 118.770 120.300 0.105 0.000 2.220 215 Y HA 0.065 4.615 4.550 0.000 0.000 0.291 215 Y C 2.391 178.360 175.900 0.114 0.000 1.129 215 Y CA 1.501 59.658 58.100 0.095 0.000 1.161 215 Y CB -0.467 38.034 38.460 0.068 0.000 0.997 215 Y HN 0.139 nan 8.280 nan 0.000 0.522 216 G N -2.490 106.481 108.800 0.286 0.000 2.623 216 G HA2 -0.131 3.830 3.960 0.000 0.000 0.214 216 G HA3 -0.131 3.830 3.960 0.000 0.000 0.214 216 G C 1.630 176.689 174.900 0.264 0.000 1.138 216 G CA 1.236 46.480 45.100 0.239 0.000 0.794 216 G HN 0.352 nan 8.290 nan 0.000 0.535 217 T N 0.011 114.703 114.554 0.229 0.000 3.060 217 T HA 0.098 4.448 4.350 0.000 0.000 0.249 217 T C 2.058 176.882 174.700 0.206 0.000 1.079 217 T CA -0.132 62.091 62.100 0.206 0.000 1.013 217 T CB -0.083 68.850 68.868 0.109 0.000 0.975 217 T HN 0.075 nan 8.240 nan 0.000 0.518 218 I N 1.129 121.815 120.570 0.193 0.000 2.454 218 I HA 0.024 4.194 4.170 0.000 0.000 0.254 218 I C 1.957 178.181 176.117 0.179 0.000 1.156 218 I CA 0.832 62.240 61.300 0.179 0.000 1.433 218 I CB -0.219 37.878 38.000 0.163 0.000 1.082 218 I HN 0.118 nan 8.210 nan 0.000 0.432 219 V N -0.788 119.238 119.914 0.186 0.000 3.510 219 V HA -0.087 4.033 4.120 0.000 0.000 0.270 219 V C 2.200 178.411 176.094 0.196 0.000 1.201 219 V CA 1.399 63.788 62.300 0.149 0.000 1.166 219 V CB -0.482 31.383 31.823 0.070 0.000 0.825 219 V HN 0.576 nan 8.190 nan 0.000 0.484 220 S N -0.065 115.791 115.700 0.260 0.000 2.439 220 S HA 0.064 4.535 4.470 0.000 0.000 0.224 220 S C 1.332 176.021 174.600 0.148 0.000 1.029 220 S CA -0.108 58.248 58.200 0.259 0.000 0.946 220 S CB -0.133 63.204 63.200 0.230 0.000 0.797 220 S HN 0.661 nan 8.310 nan 0.000 0.504 221 R N 0.274 120.833 120.500 0.098 0.000 2.421 221 R HA 0.085 4.426 4.340 0.000 0.000 0.305 221 R C -0.714 175.503 176.300 -0.138 0.000 1.039 221 R CA 0.289 56.215 56.100 -0.291 0.000 1.003 221 R CB -0.632 29.576 30.300 -0.153 0.000 0.959 221 R HN 0.344 nan 8.270 nan 0.000 0.427 222 F N 1.058 120.825 119.950 -0.305 0.000 3.074 222 F HA -0.291 4.236 4.527 0.001 0.000 0.289 222 F C 0.417 176.154 175.800 -0.105 0.000 0.863 222 F CA 1.107 58.996 58.000 -0.185 0.000 1.121 222 F CB -1.268 37.648 39.000 -0.141 0.000 1.169 222 F HN 0.606 nan 8.300 nan 0.000 0.570 223 K N 1.290 121.689 120.400 -0.001 0.000 2.447 223 K HA 0.111 4.432 4.320 0.000 0.000 0.281 223 K C 0.786 177.331 176.600 -0.092 0.000 1.031 223 K CA 0.765 57.042 56.287 -0.018 0.000 1.019 223 K CB 0.247 32.750 32.500 0.005 0.000 0.918 223 K HN 0.303 nan 8.250 nan 0.000 0.476 224 D N 1.871 122.159 120.400 -0.186 0.000 3.079 224 D HA -0.169 4.471 4.640 0.000 0.000 0.214 224 D C -0.525 175.729 176.300 -0.077 0.000 1.145 224 D CA 1.035 54.794 54.000 -0.403 0.000 0.958 224 D CB -1.644 38.738 40.800 -0.697 0.000 1.117 224 D HN 0.534 nan 8.370 nan 0.000 0.416 225 C N 0.209 119.563 119.300 0.089 0.000 2.395 225 C HA 0.662 5.122 4.460 0.000 0.000 0.315 225 C C 2.275 177.393 174.990 0.213 0.000 1.399 225 C CA -0.126 59.028 59.018 0.227 0.000 1.788 225 C CB -0.950 26.952 27.740 0.270 0.000 2.564 225 C HN 0.526 nan 8.230 nan 0.000 0.552 226 A N 1.208 124.166 122.820 0.231 0.000 1.978 226 A HA -0.017 4.303 4.320 0.000 0.000 0.220 226 A C 2.375 180.161 177.584 0.337 0.000 1.170 226 A CA 2.035 54.231 52.037 0.265 0.000 0.636 226 A CB -0.468 18.718 19.000 0.309 0.000 0.810 226 A HN 0.667 nan 8.150 nan 0.000 0.448 227 A N -0.359 122.703 122.820 0.404 0.000 1.978 227 A HA -0.056 4.264 4.320 0.000 0.000 0.220 227 A C 2.115 179.967 177.584 0.448 0.000 1.170 227 A CA 1.516 53.858 52.037 0.508 0.000 0.636 227 A CB -0.518 18.741 19.000 0.431 0.000 0.810 227 A HN 0.493 nan 8.150 nan 0.000 0.448 228 L N -1.201 120.189 121.223 0.278 0.000 2.156 228 L HA -0.101 4.239 4.340 0.000 0.000 0.208 228 L C 3.004 179.920 176.870 0.077 0.000 1.095 228 L CA 0.773 55.711 54.840 0.164 0.000 0.770 228 L CB -0.396 41.646 42.059 -0.027 0.000 0.914 228 L HN 0.438 nan 8.230 nan 0.000 0.439 229 A N -0.292 122.544 122.820 0.026 0.000 1.897 229 A HA -0.149 4.171 4.320 0.000 0.000 0.215 229 A C 2.349 179.906 177.584 -0.046 0.000 1.181 229 A CA 2.012 53.971 52.037 -0.130 0.000 0.620 229 A CB -0.808 18.167 19.000 -0.041 0.000 0.821 229 A HN 0.338 nan 8.150 nan 0.000 0.443 230 T N -0.342 114.365 114.554 0.255 0.000 2.684 230 T HA -0.169 4.181 4.350 0.000 0.000 0.267 230 T C 1.636 176.554 174.700 0.364 0.000 1.036 230 T CA 1.633 63.914 62.100 0.303 0.000 1.148 230 T CB -0.430 68.597 68.868 0.265 0.000 0.863 230 T HN 0.415 nan 8.240 nan 0.000 0.436 231 F N 2.240 122.434 119.950 0.406 0.000 2.126 231 F HA 0.022 4.549 4.527 0.000 0.000 0.299 231 F C 2.366 178.251 175.800 0.143 0.000 1.096 231 F CA 0.969 59.211 58.000 0.403 0.000 1.255 231 F CB -1.062 38.130 39.000 0.321 0.000 0.997 231 F HN 0.168 nan 8.300 nan 0.000 0.479 232 G N -0.844 107.914 108.800 -0.069 0.000 2.404 232 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 232 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 232 G C 1.618 176.394 174.900 -0.208 0.000 1.174 232 G CA 0.924 45.860 45.100 -0.273 0.000 0.780 232 G HN 0.441 nan 8.290 nan 0.000 0.537 233 H N -0.217 118.827 119.070 -0.043 0.000 2.387 233 H HA -0.032 4.525 4.556 0.001 0.000 0.299 233 H C 2.507 177.783 175.328 -0.086 0.000 1.099 233 H CA 1.237 57.248 56.048 -0.061 0.000 1.315 233 H CB -0.505 29.228 29.762 -0.049 0.000 1.380 233 H HN 0.282 nan 8.280 nan 0.000 0.513 234 L N 0.405 121.660 121.223 0.052 0.000 2.131 234 L HA -0.114 4.226 4.340 0.000 0.000 0.210 234 L C 2.388 179.231 176.870 -0.045 0.000 1.092 234 L CA 1.133 55.964 54.840 -0.016 0.000 0.759 234 L CB -0.641 41.447 42.059 0.049 0.000 0.903 234 L HN 0.196 nan 8.230 nan 0.000 0.435 235 C N -0.451 118.796 119.300 -0.089 0.000 2.446 235 C HA -0.091 4.370 4.460 0.000 0.000 0.277 235 C C 2.683 177.619 174.990 -0.091 0.000 1.275 235 C CA 0.412 59.361 59.018 -0.115 0.000 1.727 235 C CB -0.804 26.802 27.740 -0.224 0.000 2.010 235 C HN 0.449 nan 8.230 nan 0.000 0.486 236 K N 0.580 120.932 120.400 -0.079 0.000 2.103 236 K HA 0.032 4.352 4.320 0.000 0.000 0.204 236 K C 1.781 178.339 176.600 -0.070 0.000 1.052 236 K CA 1.041 57.292 56.287 -0.059 0.000 0.945 236 K CB -0.567 31.918 32.500 -0.025 0.000 0.722 236 K HN 0.555 nan 8.250 nan 0.000 0.443 237 I N 1.590 122.110 120.570 -0.084 0.000 2.617 237 I HA -0.203 3.967 4.170 0.000 0.000 0.256 237 I C 1.981 177.995 176.117 -0.172 0.000 1.167 237 I CA 1.239 62.466 61.300 -0.122 0.000 1.469 237 I CB 0.072 37.990 38.000 -0.137 0.000 1.098 237 I HN 0.220 nan 8.210 nan 0.000 0.436 238 T N -2.702 111.738 114.554 -0.190 0.000 3.044 238 T HA 0.206 4.556 4.350 0.000 0.000 0.255 238 T C 1.560 176.163 174.700 -0.162 0.000 1.073 238 T CA 0.501 62.452 62.100 -0.250 0.000 1.125 238 T CB 0.102 68.780 68.868 -0.318 0.000 0.908 238 T HN 0.464 nan 8.240 nan 0.000 0.480 239 G N 1.604 110.339 108.800 -0.107 0.000 2.160 239 G HA2 -0.217 3.743 3.960 0.000 0.000 0.244 239 G HA3 -0.217 3.743 3.960 0.000 0.000 0.244 239 G C -0.142 174.732 174.900 -0.044 0.000 1.022 239 G CA 0.326 45.382 45.100 -0.073 0.000 0.741 239 G HN 0.591 nan 8.290 nan 0.000 0.508 240 M N 1.128 120.713 119.600 -0.025 0.000 2.508 240 M HA 0.544 5.024 4.480 0.000 0.000 0.327 240 M C 0.976 177.292 176.300 0.027 0.000 1.160 240 M CA -0.448 54.870 55.300 0.030 0.000 0.980 240 M CB 2.002 34.660 32.600 0.095 0.000 1.693 240 M HN 0.460 nan 8.290 nan 0.000 0.452 241 S N -0.090 115.635 115.700 0.042 0.000 2.589 241 S HA 0.102 4.572 4.470 0.000 0.000 0.265 241 S C 1.329 175.960 174.600 0.053 0.000 1.342 241 S CA 0.026 58.240 58.200 0.024 0.000 1.005 241 S CB 0.682 63.903 63.200 0.036 0.000 0.909 241 S HN 0.905 nan 8.310 nan 0.000 0.555 242 T N -0.247 114.313 114.554 0.010 0.000 2.653 242 T HA -0.258 4.093 4.350 0.000 0.000 0.268 242 T C 1.301 176.153 174.700 0.254 0.000 1.035 242 T CA 1.934 64.091 62.100 0.094 0.000 1.154 242 T CB -1.040 67.893 68.868 0.109 0.000 0.862 242 T HN 0.703 nan 8.240 nan 0.000 0.441 243 E N 1.704 122.008 120.200 0.174 0.000 2.033 243 E HA -0.121 4.229 4.350 0.000 0.000 0.199 243 E C 2.252 178.962 176.600 0.183 0.000 1.011 243 E CA 1.770 58.266 56.400 0.160 0.000 0.815 243 E CB -0.595 29.171 29.700 0.110 0.000 0.755 243 E HN 0.571 nan 8.360 nan 0.000 0.451 244 D N -0.388 120.125 120.400 0.187 0.000 2.117 244 D HA -0.110 4.530 4.640 0.000 0.000 0.197 244 D C 2.003 178.507 176.300 0.340 0.000 0.987 244 D CA 0.851 54.997 54.000 0.243 0.000 0.829 244 D CB -0.310 40.627 40.800 0.229 0.000 0.961 244 D HN 0.023 nan 8.370 nan 0.000 0.460 245 V N 0.980 121.093 119.914 0.333 0.000 2.407 245 V HA -0.225 3.896 4.120 0.000 0.000 0.248 245 V C 2.389 178.741 176.094 0.429 0.000 1.055 245 V CA 1.894 64.443 62.300 0.414 0.000 1.049 245 V CB -0.809 31.276 31.823 0.435 0.000 0.662 245 V HN 0.239 nan 8.190 nan 0.000 0.455 246 T N 0.087 114.858 114.554 0.361 0.000 2.821 246 T HA -0.161 4.189 4.350 0.000 0.000 0.267 246 T C 1.995 176.774 174.700 0.131 0.000 1.046 246 T CA 1.880 64.121 62.100 0.234 0.000 1.139 246 T CB -0.487 68.486 68.868 0.175 0.000 0.871 246 T HN 0.760 nan 8.240 nan 0.000 0.454 247 T N -1.691 112.940 114.554 0.129 0.000 3.007 247 T HA -0.101 4.249 4.350 0.000 0.000 0.270 247 T C 1.374 176.025 174.700 -0.082 0.000 1.107 247 T CA 0.464 62.572 62.100 0.014 0.000 1.118 247 T CB -0.600 68.266 68.868 -0.002 0.000 0.889 247 T HN 0.534 nan 8.240 nan 0.000 0.506 248 W N 1.184 122.439 121.300 -0.075 0.000 3.290 248 W HA 0.490 5.151 4.660 0.000 0.000 0.287 248 W C 0.102 176.518 176.519 -0.171 0.000 1.288 248 W CA -1.072 56.156 57.345 -0.195 0.000 1.725 248 W CB -0.045 29.037 29.460 -0.631 0.000 1.103 248 W HN 0.179 nan 8.180 nan 0.000 0.670 249 I N 1.928 122.466 120.570 -0.053 0.000 2.587 249 I HA -0.103 4.068 4.170 0.000 0.000 0.284 249 I C 0.548 176.511 176.117 -0.257 0.000 1.134 249 I CA 0.238 61.309 61.300 -0.382 0.000 1.410 249 I CB 0.633 38.428 38.000 -0.341 0.000 1.392 249 I HN -0.183 nan 8.210 nan 0.000 0.545 250 L N 6.459 127.509 121.223 -0.288 0.000 2.906 250 L HA 0.328 4.668 4.340 0.000 0.000 0.255 250 L C -0.089 176.710 176.870 -0.119 0.000 1.166 250 L CA 0.237 54.998 54.840 -0.131 0.000 0.977 250 L CB -0.749 41.304 42.059 -0.009 0.000 1.313 250 L HN 0.545 nan 8.230 nan 0.000 0.549 251 N N -0.829 117.757 118.700 -0.190 0.000 2.225 251 N HA 0.286 5.026 4.740 0.000 0.000 0.298 251 N C 0.413 175.852 175.510 -0.118 0.000 1.076 251 N CA -0.731 52.245 53.050 -0.124 0.000 0.792 251 N CB 2.184 40.603 38.487 -0.113 0.000 1.498 251 N HN -0.228 nan 8.380 nan 0.000 0.474 252 R N 1.146 121.602 120.500 -0.074 0.000 2.081 252 R HA -0.121 4.219 4.340 0.000 0.000 0.235 252 R C 1.514 177.778 176.300 -0.061 0.000 1.131 252 R CA 1.526 57.588 56.100 -0.063 0.000 0.960 252 R CB -0.275 29.999 30.300 -0.043 0.000 0.856 252 R HN 0.667 nan 8.270 nan 0.000 0.436 253 E N 0.235 120.403 120.200 -0.053 0.000 2.077 253 E HA -0.100 4.250 4.350 0.000 0.000 0.193 253 E C 1.870 178.452 176.600 -0.031 0.000 0.989 253 E CA 1.166 57.543 56.400 -0.038 0.000 0.800 253 E CB -0.088 29.592 29.700 -0.033 0.000 0.746 253 E HN 0.078 nan 8.360 nan 0.000 0.452 254 V N 0.616 120.497 119.914 -0.056 0.000 2.515 254 V HA -0.165 3.956 4.120 0.000 0.000 0.250 254 V C 2.337 178.377 176.094 -0.090 0.000 1.058 254 V CA 1.561 63.832 62.300 -0.047 0.000 1.064 254 V CB -0.926 30.781 31.823 -0.193 0.000 0.675 254 V HN 0.392 nan 8.190 nan 0.000 0.461 255 A N 0.210 122.961 122.820 -0.116 0.000 1.898 255 A HA -0.204 4.116 4.320 0.000 0.000 0.216 255 A C 1.993 179.525 177.584 -0.085 0.000 1.181 255 A CA 1.795 53.767 52.037 -0.110 0.000 0.620 255 A CB -0.574 18.367 19.000 -0.098 0.000 0.819 255 A HN 0.505 nan 8.150 nan 0.000 0.442 256 D N -0.017 120.345 120.400 -0.062 0.000 2.123 256 D HA -0.154 4.486 4.640 0.000 0.000 0.196 256 D C 1.857 178.128 176.300 -0.048 0.000 0.992 256 D CA 1.619 55.592 54.000 -0.045 0.000 0.833 256 D CB -0.401 40.380 40.800 -0.032 0.000 0.954 256 D HN 0.666 nan 8.370 nan 0.000 0.455 257 E N -0.448 119.722 120.200 -0.051 0.000 2.107 257 E HA -0.119 4.232 4.350 0.000 0.000 0.191 257 E C 1.884 178.394 176.600 -0.151 0.000 0.982 257 E CA 0.454 56.819 56.400 -0.058 0.000 0.809 257 E CB -0.028 29.680 29.700 0.012 0.000 0.756 257 E HN 0.080 nan 8.360 nan 0.000 0.459 258 M N 0.937 120.412 119.600 -0.208 0.000 2.175 258 M HA -0.118 4.362 4.480 0.000 0.000 0.264 258 M C 2.222 178.407 176.300 -0.192 0.000 1.063 258 M CA 1.231 56.343 55.300 -0.315 0.000 1.119 258 M CB -0.151 32.260 32.600 -0.315 0.000 1.377 258 M HN 0.108 nan 8.290 nan 0.000 0.415 259 V N -1.388 118.459 119.914 -0.112 0.000 2.548 259 V HA -0.187 3.933 4.120 0.000 0.000 0.249 259 V C 2.116 178.201 176.094 -0.014 0.000 1.055 259 V CA 1.973 64.237 62.300 -0.059 0.000 1.065 259 V CB -1.316 30.481 31.823 -0.043 0.000 0.681 259 V HN 0.695 nan 8.190 nan 0.000 0.462 260 Q N -0.286 119.511 119.800 -0.005 0.000 2.079 260 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 260 Q C 2.233 178.287 176.000 0.090 0.000 0.974 260 Q CA 2.301 58.145 55.803 0.068 0.000 0.840 260 Q CB -0.154 28.595 28.738 0.018 0.000 0.898 260 Q HN 0.697 nan 8.270 nan 0.000 0.430 261 M N -0.530 119.069 119.600 -0.002 0.000 2.175 261 M HA -0.095 4.385 4.480 0.000 0.000 0.264 261 M C 1.205 177.618 176.300 0.189 0.000 1.063 261 M CA 1.037 56.377 55.300 0.066 0.000 1.119 261 M CB 0.214 32.751 32.600 -0.104 0.000 1.377 261 M HN 0.178 nan 8.290 nan 0.000 0.415 262 M N 0.355 119.995 119.600 0.067 0.000 2.637 262 M HA 0.246 4.726 4.480 0.000 0.000 0.286 262 M C -0.412 175.932 176.300 0.074 0.000 1.246 262 M CA -0.308 55.036 55.300 0.074 0.000 0.978 262 M CB -0.909 31.685 32.600 -0.010 0.000 1.417 262 M HN 0.133 nan 8.290 nan 0.000 0.487 263 L N 3.465 124.741 121.223 0.090 0.000 2.540 263 L HA 0.108 4.449 4.340 0.000 0.000 0.276 263 L C -1.995 174.878 176.870 0.004 0.000 1.212 263 L CA -0.600 54.218 54.840 -0.035 0.000 0.893 263 L CB 0.195 42.071 42.059 -0.305 0.000 1.138 263 L HN 0.060 nan 8.230 nan 0.000 0.491 264 P HA 0.290 nan 4.420 nan 0.000 0.274 264 P C 0.294 177.606 177.300 0.022 0.000 1.237 264 P CA 0.302 63.410 63.100 0.014 0.000 0.793 264 P CB 0.789 32.489 31.700 0.000 0.000 0.977 265 G N 0.647 109.474 108.800 0.045 0.000 2.136 265 G HA2 -0.208 3.752 3.960 0.000 0.000 0.242 265 G HA3 -0.208 3.752 3.960 0.000 0.000 0.242 265 G C 0.575 175.560 174.900 0.141 0.000 0.989 265 G CA -0.195 44.940 45.100 0.059 0.000 0.682 265 G HN 0.507 nan 8.290 nan 0.000 0.522 266 Q N -0.001 119.909 119.800 0.184 0.000 2.219 266 Q HA 0.234 4.574 4.340 0.000 0.000 0.209 266 Q C 0.857 177.002 176.000 0.242 0.000 0.854 266 Q CA 0.536 56.559 55.803 0.366 0.000 0.960 266 Q CB 0.149 29.174 28.738 0.480 0.000 1.116 266 Q HN 0.840 nan 8.270 nan 0.000 0.500 267 E N 0.751 120.963 120.200 0.020 0.000 2.389 267 E HA -0.210 4.141 4.350 0.000 0.000 0.243 267 E C 0.535 177.164 176.600 0.048 0.000 1.154 267 E CA 0.109 56.469 56.400 -0.067 0.000 0.723 267 E CB -1.027 28.474 29.700 -0.332 0.000 1.261 267 E HN 0.240 nan 8.360 nan 0.000 0.390 268 I N 0.440 121.063 120.570 0.089 0.000 2.286 268 I HA -0.165 4.006 4.170 0.000 0.000 0.245 268 I C 2.107 178.285 176.117 0.102 0.000 1.104 268 I CA 2.098 63.458 61.300 0.101 0.000 1.397 268 I CB -0.984 37.075 38.000 0.097 0.000 1.072 268 I HN 0.249 nan 8.210 nan 0.000 0.417 269 D N 0.551 120.994 120.400 0.072 0.000 2.328 269 D HA -0.043 4.597 4.640 0.000 0.000 0.221 269 D C 0.928 177.258 176.300 0.049 0.000 1.072 269 D CA -0.096 53.939 54.000 0.058 0.000 0.850 269 D CB -0.219 40.608 40.800 0.044 0.000 0.922 269 D HN 0.145 nan 8.370 nan 0.000 0.516 270 K N -0.028 120.398 120.400 0.044 0.000 2.295 270 K HA 0.390 4.710 4.320 0.000 0.000 0.270 270 K C 1.121 177.758 176.600 0.061 0.000 1.011 270 K CA -0.037 56.266 56.287 0.027 0.000 0.953 270 K CB 1.104 33.598 32.500 -0.010 0.000 0.956 270 K HN 0.000 nan 8.250 nan 0.000 0.477 271 A N 3.878 126.726 122.820 0.048 0.000 1.873 271 A HA -0.071 4.250 4.320 0.000 0.000 0.215 271 A C 0.076 177.747 177.584 0.144 0.000 1.186 271 A CA 1.388 53.470 52.037 0.074 0.000 0.616 271 A CB 0.019 19.011 19.000 -0.014 0.000 0.823 271 A HN 0.828 nan 8.150 nan 0.000 0.442 272 D N -0.245 120.224 120.400 0.114 0.000 2.378 272 D HA 0.386 5.026 4.640 0.000 0.000 0.265 272 D C -1.169 175.299 176.300 0.279 0.000 1.229 272 D CA 0.146 54.282 54.000 0.227 0.000 0.914 272 D CB 1.179 42.034 40.800 0.092 0.000 1.140 272 D HN 0.171 nan 8.370 nan 0.000 0.516 273 S N 0.841 116.637 115.700 0.159 0.000 2.638 273 S HA 0.310 4.780 4.470 0.000 0.000 0.302 273 S C 0.529 175.240 174.600 0.185 0.000 1.096 273 S CA -0.430 57.839 58.200 0.115 0.000 0.953 273 S CB 1.058 64.312 63.200 0.090 0.000 1.107 273 S HN 0.243 nan 8.310 nan 0.000 0.503 274 Y N 1.743 122.255 120.300 0.353 0.000 2.509 274 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 274 Y C 2.361 178.505 175.900 0.406 0.000 1.133 274 Y CA 0.900 59.262 58.100 0.436 0.000 1.283 274 Y CB -0.172 38.484 38.460 0.327 0.000 1.001 274 Y HN 0.617 nan 8.280 nan 0.000 0.555 275 M N 1.243 121.143 119.600 0.500 0.000 2.088 275 M HA -0.195 4.286 4.480 0.000 0.000 0.256 275 M C -1.020 175.242 176.300 -0.063 0.000 1.071 275 M CA 2.179 57.653 55.300 0.290 0.000 1.097 275 M CB -1.686 31.087 32.600 0.288 0.000 1.315 275 M HN 0.032 nan 8.290 nan 0.000 0.406 276 P HA -0.125 nan 4.420 nan 0.000 0.223 276 P C -0.099 176.677 177.300 -0.872 0.000 1.144 276 P CA 1.350 63.771 63.100 -1.132 0.000 0.783 276 P CB -0.344 30.228 31.700 -1.880 0.000 0.771 277 Y N -1.394 118.836 120.300 -0.117 0.000 2.720 277 Y HA 0.255 4.805 4.550 0.000 0.000 0.268 277 Y C 1.741 177.639 175.900 -0.003 0.000 1.142 277 Y CA -0.640 57.386 58.100 -0.123 0.000 1.193 277 Y CB -1.060 37.212 38.460 -0.313 0.000 1.176 277 Y HN -0.134 nan 8.280 nan 0.000 0.542 278 L N -1.768 119.523 121.223 0.115 0.000 2.187 278 L HA -0.125 4.215 4.340 0.000 0.000 0.213 278 L C 1.911 178.797 176.870 0.028 0.000 1.100 278 L CA 1.523 56.419 54.840 0.093 0.000 0.765 278 L CB -0.201 41.921 42.059 0.104 0.000 0.904 278 L HN 0.322 nan 8.230 nan 0.000 0.437 279 I N 0.498 121.074 120.570 0.010 0.000 2.339 279 I HA -0.083 4.087 4.170 0.000 0.000 0.245 279 I C 1.816 177.928 176.117 -0.008 0.000 1.096 279 I CA 1.404 62.695 61.300 -0.014 0.000 1.408 279 I CB -0.290 37.678 38.000 -0.054 0.000 1.092 279 I HN 0.123 nan 8.210 nan 0.000 0.423 280 D N -0.059 120.325 120.400 -0.027 0.000 2.149 280 D HA -0.087 4.553 4.640 0.000 0.000 0.201 280 D C 1.885 178.129 176.300 -0.093 0.000 0.972 280 D CA 1.228 55.175 54.000 -0.089 0.000 0.835 280 D CB -0.145 40.548 40.800 -0.179 0.000 0.966 280 D HN 0.295 nan 8.370 nan 0.000 0.476 281 F N 0.193 120.123 119.950 -0.034 0.000 2.661 281 F HA 0.190 4.717 4.527 0.001 0.000 0.298 281 F C 1.886 177.560 175.800 -0.209 0.000 1.137 281 F CA 0.670 58.603 58.000 -0.112 0.000 1.454 281 F CB -0.242 38.695 39.000 -0.105 0.000 1.103 281 F HN 0.028 nan 8.300 nan 0.000 0.577 282 G N 0.284 109.082 108.800 -0.003 0.000 2.149 282 G HA2 -0.277 3.683 3.960 0.000 0.000 0.235 282 G HA3 -0.277 3.683 3.960 0.000 0.000 0.235 282 G C 0.981 175.738 174.900 -0.238 0.000 1.018 282 G CA 0.410 45.469 45.100 -0.067 0.000 0.728 282 G HN 0.417 nan 8.290 nan 0.000 0.508 283 L N -0.547 120.470 121.223 -0.345 0.000 2.418 283 L HA 0.384 4.724 4.340 0.000 0.000 0.218 283 L C 1.323 178.106 176.870 -0.144 0.000 1.125 283 L CA 1.145 55.667 54.840 -0.529 0.000 0.835 283 L CB 0.225 41.969 42.059 -0.525 0.000 0.953 283 L HN 0.359 nan 8.230 nan 0.000 0.454 284 S N -1.363 114.298 115.700 -0.065 0.000 2.533 284 S HA 0.356 4.827 4.470 0.000 0.000 0.271 284 S C 0.482 175.084 174.600 0.003 0.000 1.143 284 S CA -0.164 58.028 58.200 -0.012 0.000 0.891 284 S CB 1.790 64.987 63.200 -0.006 0.000 1.105 284 S HN 0.160 nan 8.310 nan 0.000 0.468 285 S N 2.867 118.579 115.700 0.020 0.000 2.514 285 S HA 0.402 4.872 4.470 0.000 0.000 0.223 285 S C 0.088 174.728 174.600 0.068 0.000 1.046 285 S CA -0.205 58.019 58.200 0.039 0.000 0.914 285 S CB -0.098 63.127 63.200 0.042 0.000 0.807 285 S HN 0.584 nan 8.310 nan 0.000 0.497 286 K N 2.375 122.810 120.400 0.059 0.000 2.616 286 K HA 0.389 4.709 4.320 0.000 0.000 0.241 286 K C -1.085 175.546 176.600 0.052 0.000 0.961 286 K CA -0.099 56.256 56.287 0.114 0.000 0.942 286 K CB 1.793 34.346 32.500 0.089 0.000 1.153 286 K HN 0.213 nan 8.250 nan 0.000 0.452 287 S N 2.688 118.436 115.700 0.080 0.000 2.549 287 S HA 0.158 4.629 4.470 0.000 0.000 0.279 287 S C -1.649 172.902 174.600 -0.081 0.000 1.321 287 S CA -1.143 57.055 58.200 -0.003 0.000 1.054 287 S CB 0.607 63.820 63.200 0.022 0.000 0.899 287 S HN 0.287 nan 8.310 nan 0.000 0.497 288 P HA 0.042 nan 4.420 nan 0.000 0.230 288 P C -0.373 176.595 177.300 -0.553 0.000 1.158 288 P CA 0.941 63.628 63.100 -0.688 0.000 0.769 288 P CB -0.057 30.862 31.700 -1.301 0.000 0.807 289 Y N -4.555 115.800 120.300 0.092 0.000 2.531 289 Y HA 0.266 4.817 4.550 0.000 0.000 0.249 289 Y C 0.870 176.916 175.900 0.243 0.000 1.168 289 Y CA -1.444 56.746 58.100 0.150 0.000 1.226 289 Y CB -0.904 37.641 38.460 0.142 0.000 1.177 289 Y HN -0.106 nan 8.280 nan 0.000 0.527 290 W N 2.713 124.086 121.300 0.123 0.000 2.343 290 W HA -0.037 4.623 4.660 0.000 0.000 0.337 290 W C 1.514 178.092 176.519 0.098 0.000 1.320 290 W CA 0.392 57.793 57.345 0.093 0.000 1.290 290 W CB 1.123 30.601 29.460 0.030 0.000 1.206 290 W HN 0.195 nan 8.180 nan 0.000 0.565 291 S N 1.854 118.016 115.700 0.770 0.000 2.423 291 S HA -0.215 4.256 4.470 0.000 0.000 0.231 291 S C 1.579 176.175 174.600 -0.007 0.000 1.014 291 S CA 1.192 59.594 58.200 0.337 0.000 0.965 291 S CB -0.789 62.551 63.200 0.234 0.000 0.785 291 S HN 0.692 nan 8.310 nan 0.000 0.495 292 V N -1.023 118.691 119.914 -0.332 0.000 2.719 292 V HA 0.168 4.288 4.120 0.000 0.000 0.252 292 V C 1.714 177.628 176.094 -0.300 0.000 1.065 292 V CA 1.039 63.018 62.300 -0.535 0.000 1.086 292 V CB -0.619 30.594 31.823 -1.016 0.000 0.700 292 V HN 0.163 nan 8.190 nan 0.000 0.467 293 K N 1.449 121.756 120.400 -0.154 0.000 2.444 293 K HA 0.183 4.503 4.320 0.000 0.000 0.193 293 K C -0.126 176.494 176.600 0.033 0.000 1.024 293 K CA 0.327 56.590 56.287 -0.040 0.000 1.077 293 K CB -0.336 32.181 32.500 0.028 0.000 0.833 293 K HN 0.655 nan 8.250 nan 0.000 0.517 294 N N 0.285 119.045 118.700 0.100 0.000 2.765 294 N HA 0.144 4.884 4.740 0.000 0.000 0.277 294 N C -2.374 173.279 175.510 0.238 0.000 1.750 294 N CA -1.177 51.983 53.050 0.183 0.000 0.827 294 N CB 1.539 40.194 38.487 0.280 0.000 1.200 294 N HN -0.150 nan 8.380 nan 0.000 0.494 295 P HA -0.097 nan 4.420 nan 0.000 0.215 295 P C 1.201 178.632 177.300 0.218 0.000 1.157 295 P CA 0.950 64.124 63.100 0.124 0.000 0.859 295 P CB 0.369 32.072 31.700 0.005 0.000 0.786 296 A N -0.701 122.224 122.820 0.175 0.000 1.877 296 A HA -0.201 4.119 4.320 0.000 0.000 0.216 296 A C 2.168 179.975 177.584 0.372 0.000 1.186 296 A CA 1.543 53.706 52.037 0.210 0.000 0.620 296 A CB -1.916 17.150 19.000 0.110 0.000 0.822 296 A HN 0.175 nan 8.150 nan 0.000 0.443 297 F N 0.217 120.315 119.950 0.246 0.000 2.171 297 F HA -0.177 4.350 4.527 0.001 0.000 0.300 297 F C 2.129 178.159 175.800 0.384 0.000 1.090 297 F CA 2.206 60.408 58.000 0.336 0.000 1.293 297 F CB -0.538 38.602 39.000 0.234 0.000 1.013 297 F HN 0.508 nan 8.300 nan 0.000 0.486 298 H N -0.730 118.456 119.070 0.194 0.000 2.290 298 H HA -0.247 4.309 4.556 0.000 0.000 0.298 298 H C 2.098 177.459 175.328 0.054 0.000 1.087 298 H CA 2.547 58.645 56.048 0.083 0.000 1.291 298 H CB -0.836 29.037 29.762 0.186 0.000 1.369 298 H HN 0.355 nan 8.280 nan 0.000 0.492 299 F N -0.509 119.470 119.950 0.049 0.000 2.075 299 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 299 F C 2.261 178.052 175.800 -0.015 0.000 1.113 299 F CA 1.842 59.837 58.000 -0.009 0.000 1.218 299 F CB -0.812 38.232 39.000 0.072 0.000 0.984 299 F HN 0.360 nan 8.300 nan 0.000 0.472 300 W N 1.361 122.657 121.300 -0.006 0.000 2.335 300 W HA -0.060 4.601 4.660 0.001 0.000 0.311 300 W C 2.380 178.767 176.519 -0.219 0.000 1.213 300 W CA 2.473 59.774 57.345 -0.073 0.000 1.274 300 W CB -1.061 28.448 29.460 0.082 0.000 1.148 300 W HN 0.098 nan 8.180 nan 0.000 0.498 301 G N -0.214 108.339 108.800 -0.412 0.000 2.421 301 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 301 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 301 G C 1.409 175.987 174.900 -0.536 0.000 1.171 301 G CA 1.166 45.868 45.100 -0.665 0.000 0.775 301 G HN 0.286 nan 8.290 nan 0.000 0.543 302 Q N -0.268 119.236 119.800 -0.493 0.000 2.079 302 Q HA 0.019 4.360 4.340 0.000 0.000 0.200 302 Q C 2.588 178.346 176.000 -0.403 0.000 0.974 302 Q CA 0.697 56.250 55.803 -0.417 0.000 0.840 302 Q CB -0.618 27.848 28.738 -0.455 0.000 0.898 302 Q HN 0.462 nan 8.270 nan 0.000 0.430 303 L N 0.804 121.720 121.223 -0.512 0.000 2.046 303 L HA -0.126 4.214 4.340 0.000 0.000 0.208 303 L C 2.060 178.728 176.870 -0.337 0.000 1.077 303 L CA 1.805 56.376 54.840 -0.448 0.000 0.747 303 L CB -0.782 40.873 42.059 -0.674 0.000 0.896 303 L HN 0.119 nan 8.230 nan 0.000 0.432 304 T N -0.138 114.151 114.554 -0.442 0.000 2.674 304 T HA -0.164 4.186 4.350 0.000 0.000 0.265 304 T C 1.924 176.406 174.700 -0.363 0.000 1.039 304 T CA 1.431 63.276 62.100 -0.425 0.000 1.150 304 T CB -0.643 67.860 68.868 -0.609 0.000 0.864 304 T HN 0.514 nan 8.240 nan 0.000 0.427 305 A N 1.376 123.981 122.820 -0.358 0.000 1.908 305 A HA -0.058 4.262 4.320 0.000 0.000 0.218 305 A C 2.276 179.727 177.584 -0.223 0.000 1.181 305 A CA 1.561 53.431 52.037 -0.278 0.000 0.627 305 A CB -0.868 17.987 19.000 -0.241 0.000 0.818 305 A HN 0.428 nan 8.150 nan 0.000 0.445 306 L N -0.238 120.859 121.223 -0.210 0.000 2.017 306 L HA -0.106 4.235 4.340 0.000 0.000 0.208 306 L C 2.177 178.961 176.870 -0.142 0.000 1.073 306 L CA 1.783 56.530 54.840 -0.156 0.000 0.745 306 L CB -0.466 41.516 42.059 -0.130 0.000 0.894 306 L HN 0.387 nan 8.230 nan 0.000 0.432 307 L N -0.819 120.314 121.223 -0.150 0.000 2.265 307 L HA -0.152 4.188 4.340 0.000 0.000 0.215 307 L C 1.595 178.387 176.870 -0.129 0.000 1.117 307 L CA 0.670 55.430 54.840 -0.133 0.000 0.782 307 L CB -0.370 41.620 42.059 -0.115 0.000 0.914 307 L HN 0.279 nan 8.230 nan 0.000 0.441 308 L N 0.402 121.527 121.223 -0.163 0.000 2.851 308 L HA 0.182 4.522 4.340 0.000 0.000 0.237 308 L C 0.289 177.070 176.870 -0.149 0.000 1.257 308 L CA -0.271 54.473 54.840 -0.160 0.000 1.061 308 L CB -0.084 41.839 42.059 -0.228 0.000 1.372 308 L HN 0.230 nan 8.230 nan 0.000 0.493 309 R N -1.726 118.689 120.500 -0.141 0.000 3.872 309 R HA -0.147 4.193 4.340 0.000 0.000 0.341 309 R C 0.454 176.684 176.300 -0.117 0.000 1.172 309 R CA 0.668 56.694 56.100 -0.124 0.000 0.901 309 R CB -2.568 27.664 30.300 -0.114 0.000 1.422 309 R HN 0.385 nan 8.270 nan 0.000 0.523 310 S N 0.288 115.910 115.700 -0.130 0.000 2.585 310 S HA 0.304 4.774 4.470 0.000 0.000 0.273 310 S C 1.621 176.153 174.600 -0.114 0.000 1.339 310 S CA 0.586 58.707 58.200 -0.132 0.000 1.028 310 S CB 1.131 64.236 63.200 -0.159 0.000 0.906 310 S HN 0.427 nan 8.310 nan 0.000 0.528 311 T N 1.620 116.106 114.554 -0.113 0.000 2.990 311 T HA 0.227 4.577 4.350 0.000 0.000 0.249 311 T C 1.594 176.237 174.700 -0.095 0.000 1.039 311 T CA -0.273 61.773 62.100 -0.090 0.000 1.036 311 T CB -0.106 68.717 68.868 -0.075 0.000 0.994 311 T HN 0.606 nan 8.240 nan 0.000 0.489 312 R N 1.464 121.883 120.500 -0.135 0.000 2.075 312 R HA 0.233 4.573 4.340 0.000 0.000 0.232 312 R C 2.793 179.028 176.300 -0.107 0.000 1.126 312 R CA 1.316 57.332 56.100 -0.141 0.000 0.963 312 R CB -0.555 29.590 30.300 -0.258 0.000 0.858 312 R HN 0.478 nan 8.270 nan 0.000 0.435 313 A N 1.333 124.075 122.820 -0.129 0.000 2.121 313 A HA -0.088 4.232 4.320 0.000 0.000 0.218 313 A C 1.873 179.409 177.584 -0.081 0.000 1.154 313 A CA 0.704 52.666 52.037 -0.126 0.000 0.679 313 A CB -0.243 18.655 19.000 -0.170 0.000 0.795 313 A HN 0.144 nan 8.150 nan 0.000 0.458 314 R N 0.078 120.540 120.500 -0.063 0.000 2.117 314 R HA -0.123 4.217 4.340 0.000 0.000 0.243 314 R C 0.385 176.683 176.300 -0.004 0.000 1.143 314 R CA 1.527 57.608 56.100 -0.032 0.000 0.968 314 R CB -0.408 29.873 30.300 -0.032 0.000 0.863 314 R HN 0.466 nan 8.270 nan 0.000 0.444 315 N N -0.393 118.308 118.700 0.002 0.000 2.187 315 N HA 0.139 4.879 4.740 0.000 0.000 0.212 315 N C -0.414 175.133 175.510 0.061 0.000 1.152 315 N CA 0.032 53.100 53.050 0.031 0.000 0.872 315 N CB 0.776 39.279 38.487 0.027 0.000 1.025 315 N HN 0.118 nan 8.380 nan 0.000 0.514 316 A N 1.474 124.328 122.820 0.056 0.000 2.531 316 A HA 0.191 4.511 4.320 0.000 0.000 0.236 316 A C 0.539 178.241 177.584 0.197 0.000 1.062 316 A CA -0.298 51.816 52.037 0.128 0.000 0.760 316 A CB 0.062 19.084 19.000 0.036 0.000 0.995 316 A HN 0.411 nan 8.150 nan 0.000 0.501 317 R N 1.832 122.508 120.500 0.294 0.000 2.623 317 R HA 0.205 4.545 4.340 0.000 0.000 0.271 317 R C 0.058 176.551 176.300 0.321 0.000 1.043 317 R CA -0.064 56.183 56.100 0.244 0.000 1.083 317 R CB 0.398 30.785 30.300 0.143 0.000 0.974 317 R HN 0.703 nan 8.270 nan 0.000 0.436 318 Q N 3.419 123.358 119.800 0.231 0.000 2.360 318 Q HA 0.274 4.614 4.340 0.000 0.000 0.254 318 Q C -2.174 173.957 176.000 0.219 0.000 0.975 318 Q CA -2.368 53.596 55.803 0.269 0.000 0.912 318 Q CB 1.158 30.022 28.738 0.211 0.000 1.212 318 Q HN 0.509 nan 8.270 nan 0.000 0.452 319 P HA 0.146 nan 4.420 nan 0.000 0.272 319 P C -1.132 176.222 177.300 0.089 0.000 1.230 319 P CA -0.192 62.972 63.100 0.107 0.000 0.788 319 P CB 0.768 32.527 31.700 0.098 0.000 0.949 320 D N 0.033 120.445 120.400 0.019 0.000 2.326 320 D HA 0.231 4.871 4.640 0.000 0.000 0.248 320 D C -0.423 175.813 176.300 -0.105 0.000 1.001 320 D CA 0.036 54.043 54.000 0.011 0.000 0.961 320 D CB 0.292 41.111 40.800 0.032 0.000 1.183 320 D HN 0.334 nan 8.370 nan 0.000 0.502 321 D N 0.152 120.468 120.400 -0.139 0.000 2.760 321 D HA -0.141 4.499 4.640 0.000 0.000 0.244 321 D C -0.308 175.841 176.300 -0.252 0.000 1.123 321 D CA 0.696 54.597 54.000 -0.166 0.000 0.719 321 D CB -1.355 39.385 40.800 -0.100 0.000 1.045 321 D HN 0.437 nan 8.370 nan 0.000 0.426 322 I N -4.218 116.071 120.570 -0.470 0.000 3.191 322 I HA 0.424 4.594 4.170 0.000 0.000 0.313 322 I C -0.031 175.710 176.117 -0.627 0.000 1.193 322 I CA -1.188 59.812 61.300 -0.500 0.000 0.968 322 I CB 1.778 39.471 38.000 -0.512 0.000 1.262 322 I HN -0.295 nan 8.210 nan 0.000 0.456 323 E N 2.079 122.045 120.200 -0.389 0.000 1.852 323 E HA 0.112 4.463 4.350 0.000 0.000 0.276 323 E C -0.357 176.106 176.600 -0.228 0.000 1.163 323 E CA -0.156 56.098 56.400 -0.243 0.000 1.117 323 E CB -0.037 29.609 29.700 -0.091 0.000 1.124 323 E HN 0.510 nan 8.360 nan 0.000 0.458 324 Y N 1.027 121.209 120.300 -0.196 0.000 2.069 324 Y HA -0.343 4.208 4.550 0.001 0.000 0.278 324 Y C 3.006 178.938 175.900 0.052 0.000 1.175 324 Y CA 1.950 59.901 58.100 -0.248 0.000 1.134 324 Y CB -1.125 37.244 38.460 -0.152 0.000 0.965 324 Y HN 0.458 nan 8.280 nan 0.000 0.498 325 T N -3.486 111.217 114.554 0.249 0.000 2.708 325 T HA -0.190 4.160 4.350 0.000 0.000 0.266 325 T C 2.123 176.963 174.700 0.234 0.000 1.037 325 T CA 1.774 64.015 62.100 0.235 0.000 1.146 325 T CB -0.928 68.040 68.868 0.167 0.000 0.865 325 T HN 0.235 nan 8.240 nan 0.000 0.435 326 S N 1.458 117.264 115.700 0.177 0.000 2.371 326 S HA 0.194 4.665 4.470 0.000 0.000 0.224 326 S C 2.010 176.747 174.600 0.228 0.000 1.029 326 S CA 0.878 59.182 58.200 0.174 0.000 0.978 326 S CB -0.516 62.748 63.200 0.107 0.000 0.833 326 S HN 0.412 nan 8.310 nan 0.000 0.466 327 L N 1.463 122.841 121.223 0.259 0.000 2.141 327 L HA -0.108 4.232 4.340 0.000 0.000 0.209 327 L C 2.881 180.084 176.870 0.555 0.000 1.094 327 L CA 1.483 56.567 54.840 0.406 0.000 0.763 327 L CB -1.172 41.161 42.059 0.457 0.000 0.908 327 L HN 0.478 nan 8.230 nan 0.000 0.437 328 T N -4.392 110.493 114.554 0.550 0.000 2.737 328 T HA -0.162 4.188 4.350 0.000 0.000 0.265 328 T C 1.852 176.800 174.700 0.414 0.000 1.038 328 T CA 1.620 64.035 62.100 0.525 0.000 1.144 328 T CB -0.805 68.413 68.868 0.584 0.000 0.866 328 T HN 0.180 nan 8.240 nan 0.000 0.434 329 T N 2.467 117.234 114.554 0.355 0.000 2.665 329 T HA -0.015 4.335 4.350 0.000 0.000 0.268 329 T C 2.470 177.287 174.700 0.196 0.000 1.035 329 T CA 1.513 63.775 62.100 0.270 0.000 1.151 329 T CB -0.925 68.102 68.868 0.265 0.000 0.862 329 T HN 0.609 nan 8.240 nan 0.000 0.438 330 A N 1.418 124.397 122.820 0.265 0.000 1.902 330 A HA 0.126 4.447 4.320 0.000 0.000 0.217 330 A C 2.674 180.539 177.584 0.468 0.000 1.181 330 A CA 1.848 54.082 52.037 0.328 0.000 0.623 330 A CB -1.386 17.808 19.000 0.324 0.000 0.818 330 A HN 0.521 nan 8.150 nan 0.000 0.443 331 G N -0.279 108.802 108.800 0.469 0.000 2.422 331 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 331 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 331 G C 1.488 176.437 174.900 0.082 0.000 1.146 331 G CA 1.210 46.432 45.100 0.204 0.000 0.769 331 G HN 0.530 nan 8.290 nan 0.000 0.547 332 L N 0.077 121.375 121.223 0.126 0.000 2.056 332 L HA 0.143 4.484 4.340 0.000 0.000 0.207 332 L C 2.475 179.350 176.870 0.007 0.000 1.078 332 L CA 1.471 56.335 54.840 0.039 0.000 0.749 332 L CB -0.605 41.503 42.059 0.082 0.000 0.901 332 L HN 0.160 nan 8.230 nan 0.000 0.433 333 L N -1.403 119.842 121.223 0.037 0.000 2.046 333 L HA -0.221 4.119 4.340 0.000 0.000 0.208 333 L C 2.393 179.243 176.870 -0.034 0.000 1.077 333 L CA 1.780 56.636 54.840 0.027 0.000 0.747 333 L CB -1.014 41.024 42.059 -0.035 0.000 0.896 333 L HN 0.460 nan 8.230 nan 0.000 0.432 334 Y N 0.228 120.407 120.300 -0.202 0.000 2.163 334 Y HA -0.158 4.392 4.550 0.001 0.000 0.288 334 Y C 2.409 177.900 175.900 -0.682 0.000 1.136 334 Y CA 1.314 59.003 58.100 -0.684 0.000 1.147 334 Y CB -0.910 37.322 38.460 -0.381 0.000 0.987 334 Y HN 0.241 nan 8.280 nan 0.000 0.509 335 A N -0.819 121.733 122.820 -0.447 0.000 1.902 335 A HA -0.252 4.068 4.320 0.000 0.000 0.217 335 A C 2.206 179.500 177.584 -0.482 0.000 1.181 335 A CA 1.635 53.393 52.037 -0.464 0.000 0.623 335 A CB -1.585 17.273 19.000 -0.238 0.000 0.818 335 A HN 0.647 nan 8.150 nan 0.000 0.443 336 Y N 0.551 120.500 120.300 -0.584 0.000 2.293 336 Y HA -0.040 4.510 4.550 0.000 0.000 0.291 336 Y C 2.531 177.950 175.900 -0.801 0.000 1.137 336 Y CA 1.011 58.647 58.100 -0.774 0.000 1.202 336 Y CB -0.320 37.863 38.460 -0.461 0.000 0.990 336 Y HN 0.305 nan 8.280 nan 0.000 0.537 337 A N -1.119 121.125 122.820 -0.960 0.000 1.929 337 A HA -0.057 4.263 4.320 0.000 0.000 0.216 337 A C 2.259 179.361 177.584 -0.803 0.000 1.176 337 A CA 1.631 52.837 52.037 -1.386 0.000 0.628 337 A CB -1.041 16.853 19.000 -1.844 0.000 0.816 337 A HN 0.300 nan 8.150 nan 0.000 0.444 338 V N -0.347 119.114 119.914 -0.755 0.000 2.346 338 V HA -0.082 4.038 4.120 0.000 0.000 0.244 338 V C 2.799 178.645 176.094 -0.413 0.000 1.037 338 V CA 1.840 63.807 62.300 -0.555 0.000 1.029 338 V CB -1.284 30.144 31.823 -0.658 0.000 0.663 338 V HN 0.564 nan 8.190 nan 0.000 0.454 339 G N -0.827 107.704 108.800 -0.449 0.000 2.422 339 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 339 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 339 G C 1.830 176.536 174.900 -0.323 0.000 1.140 339 G CA 1.171 46.102 45.100 -0.282 0.000 0.775 339 G HN 0.492 nan 8.290 nan 0.000 0.545 340 S N -0.214 115.155 115.700 -0.551 0.000 2.362 340 S HA 0.035 4.505 4.470 0.000 0.000 0.221 340 S C 1.661 176.128 174.600 -0.222 0.000 1.032 340 S CA 0.625 58.561 58.200 -0.440 0.000 0.973 340 S CB -0.063 62.725 63.200 -0.687 0.000 0.849 340 S HN 0.275 nan 8.310 nan 0.000 0.465 341 S N 1.417 117.008 115.700 -0.182 0.000 3.363 341 S HA 0.516 4.986 4.470 0.000 0.000 0.267 341 S C 0.919 175.464 174.600 -0.093 0.000 1.288 341 S CA -0.243 57.915 58.200 -0.070 0.000 0.948 341 S CB 0.165 63.396 63.200 0.052 0.000 1.397 341 S HN 0.387 nan 8.310 nan 0.000 0.493 342 A N 3.586 126.354 122.820 -0.087 0.000 2.015 342 A HA 0.065 4.386 4.320 0.000 0.000 0.219 342 A C 0.562 178.112 177.584 -0.056 0.000 1.163 342 A CA 0.757 52.748 52.037 -0.077 0.000 0.646 342 A CB -0.891 18.070 19.000 -0.064 0.000 0.806 342 A HN 0.980 nan 8.150 nan 0.000 0.448 343 D N -1.007 119.368 120.400 -0.043 0.000 4.267 343 D HA -0.085 4.555 4.640 0.000 0.000 0.190 343 D C -0.572 175.707 176.300 -0.035 0.000 1.151 343 D CA 0.832 54.812 54.000 -0.033 0.000 0.948 343 D CB -1.716 39.071 40.800 -0.021 0.000 0.951 343 D HN 0.408 nan 8.370 nan 0.000 0.510 344 L N 0.251 121.454 121.223 -0.034 0.000 2.297 344 L HA 0.646 4.986 4.340 0.000 0.000 0.277 344 L C 0.914 177.766 176.870 -0.030 0.000 1.040 344 L CA -1.089 53.733 54.840 -0.030 0.000 0.867 344 L CB 0.942 42.986 42.059 -0.025 0.000 1.244 344 L HN 0.542 nan 8.230 nan 0.000 0.433 345 A N 3.156 125.954 122.820 -0.036 0.000 2.332 345 A HA 0.496 4.816 4.320 0.000 0.000 0.258 345 A C 0.137 177.699 177.584 -0.037 0.000 1.087 345 A CA -0.377 51.636 52.037 -0.040 0.000 0.802 345 A CB 0.509 19.479 19.000 -0.050 0.000 1.042 345 A HN 0.761 nan 8.150 nan 0.000 0.489 346 Q N -0.246 119.533 119.800 -0.034 0.000 2.260 346 Q HA 0.547 4.887 4.340 0.000 0.000 0.238 346 Q C -0.418 175.528 176.000 -0.091 0.000 0.948 346 Q CA -0.364 55.421 55.803 -0.030 0.000 0.895 346 Q CB 0.804 29.544 28.738 0.002 0.000 1.218 346 Q HN 0.626 nan 8.270 nan 0.000 0.470 347 Q N -0.137 119.574 119.800 -0.149 0.000 2.342 347 Q HA 0.349 4.690 4.340 0.000 0.000 0.261 347 Q C -1.010 174.602 176.000 -0.646 0.000 0.841 347 Q CA 0.392 55.937 55.803 -0.430 0.000 0.969 347 Q CB 0.963 29.341 28.738 -0.600 0.000 1.136 347 Q HN 0.611 nan 8.270 nan 0.000 0.528 348 F N -0.178 119.772 119.950 -0.000 0.000 2.563 348 F HA 0.639 5.167 4.527 0.000 0.000 0.316 348 F C -0.081 175.720 175.800 0.003 0.000 1.076 348 F CA -1.342 56.658 58.000 0.001 0.000 0.921 348 F CB 1.647 40.646 39.000 -0.001 0.000 1.209 348 F HN 0.032 nan 8.300 nan 0.000 0.462 349 C N -0.652 118.759 119.300 0.185 0.000 3.332 349 C HA 0.856 5.316 4.460 0.000 0.000 0.329 349 C C -0.310 174.730 174.990 0.085 0.000 1.434 349 C CA -1.016 58.066 59.018 0.106 0.000 1.314 349 C CB 1.329 29.108 27.740 0.065 0.000 1.664 349 C HN 0.925 nan 8.230 nan 0.000 0.457 350 V N -0.871 119.076 119.914 0.056 0.000 2.592 350 V HA 0.769 4.890 4.120 0.000 0.000 0.278 350 V C 1.004 177.116 176.094 0.031 0.000 1.087 350 V CA 0.549 62.873 62.300 0.040 0.000 1.282 350 V CB -0.467 31.374 31.823 0.030 0.000 1.543 350 V HN 2.722 nan 8.190 nan 0.000 0.606 351 G N 1.540 110.359 108.800 0.031 0.000 2.205 351 G HA2 -0.290 3.671 3.960 0.000 0.000 0.261 351 G HA3 -0.290 3.671 3.960 0.000 0.000 0.261 351 G C -0.027 174.887 174.900 0.023 0.000 0.980 351 G CA 0.529 45.643 45.100 0.024 0.000 0.632 351 G HN 0.936 nan 8.290 nan 0.000 0.533 352 D N 0.838 121.254 120.400 0.027 0.000 2.453 352 D HA 0.564 5.204 4.640 0.000 0.000 0.238 352 D C 0.078 176.399 176.300 0.034 0.000 1.088 352 D CA -0.646 53.371 54.000 0.027 0.000 0.854 352 D CB 0.225 41.040 40.800 0.025 0.000 1.076 352 D HN 0.239 nan 8.370 nan 0.000 0.533 353 N N 1.925 120.647 118.700 0.037 0.000 2.459 353 N HA 0.362 5.102 4.740 0.000 0.000 0.288 353 N C -0.769 174.775 175.510 0.058 0.000 1.186 353 N CA -0.755 52.322 53.050 0.045 0.000 0.917 353 N CB 1.324 39.841 38.487 0.050 0.000 1.219 353 N HN 0.141 nan 8.380 nan 0.000 0.525 354 K N 1.933 122.368 120.400 0.057 0.000 2.347 354 K HA 0.157 4.477 4.320 0.000 0.000 0.262 354 K C -1.340 175.314 176.600 0.090 0.000 1.052 354 K CA -0.432 55.893 56.287 0.064 0.000 0.946 354 K CB 0.082 32.600 32.500 0.029 0.000 1.220 354 K HN 0.582 nan 8.250 nan 0.000 0.450 355 Y N 3.071 123.369 120.300 -0.003 0.000 2.496 355 Y HA -0.017 4.534 4.550 0.001 0.000 0.334 355 Y C 1.216 177.113 175.900 -0.004 0.000 1.080 355 Y CA 1.008 59.106 58.100 -0.004 0.000 1.355 355 Y CB 1.220 39.678 38.460 -0.003 0.000 1.193 355 Y HN 0.662 nan 8.280 nan 0.000 0.523 356 T N 4.753 119.031 114.554 -0.460 0.000 2.999 356 T HA 0.238 4.588 4.350 0.000 0.000 0.247 356 T C -1.599 172.859 174.700 -0.404 0.000 1.012 356 T CA -0.121 61.786 62.100 -0.322 0.000 1.048 356 T CB -0.427 68.335 68.868 -0.177 0.000 1.020 356 T HN 0.471 nan 8.240 nan 0.000 0.478 357 P HA 0.222 nan 4.420 nan 0.000 0.277 357 P C -1.048 176.099 177.300 -0.255 0.000 1.617 357 P CA 0.094 62.972 63.100 -0.370 0.000 0.829 357 P CB -0.793 30.709 31.700 -0.330 0.000 1.774 358 D N -0.996 119.287 120.400 -0.195 0.000 2.498 358 D HA 0.183 4.823 4.640 0.000 0.000 0.247 358 D C -0.699 175.585 176.300 -0.027 0.000 1.070 358 D CA -0.565 53.414 54.000 -0.034 0.000 0.842 358 D CB 1.121 41.971 40.800 0.082 0.000 1.361 358 D HN -0.185 nan 8.370 nan 0.000 0.484 359 D N 0.742 121.139 120.400 -0.005 0.000 3.908 359 D HA -0.130 4.511 4.640 0.000 0.000 0.237 359 D C -0.897 175.388 176.300 -0.024 0.000 1.091 359 D CA 0.854 54.849 54.000 -0.008 0.000 1.147 359 D CB -1.052 39.748 40.800 -0.000 0.000 0.857 359 D HN 0.563 nan 8.370 nan 0.000 0.410 360 S N 0.302 115.987 115.700 -0.025 0.000 2.461 360 S HA 0.593 5.063 4.470 0.000 0.000 0.216 360 S C -0.331 174.250 174.600 -0.033 0.000 1.201 360 S CA -0.316 57.863 58.200 -0.035 0.000 1.171 360 S CB 2.619 65.793 63.200 -0.043 0.000 1.169 360 S HN 0.424 nan 8.310 nan 0.000 0.456 361 T N 1.113 115.647 114.554 -0.032 0.000 2.590 361 T HA 0.725 5.076 4.350 0.000 0.000 0.282 361 T C 0.075 174.754 174.700 -0.035 0.000 0.989 361 T CA -0.056 62.027 62.100 -0.028 0.000 1.091 361 T CB 0.950 69.810 68.868 -0.014 0.000 1.460 361 T HN 0.986 nan 8.240 nan 0.000 0.499 362 G N 0.510 109.297 108.800 -0.021 0.000 2.508 362 G HA2 0.432 4.392 3.960 0.000 0.000 0.301 362 G HA3 0.432 4.392 3.960 0.000 0.000 0.301 362 G C 1.095 175.992 174.900 -0.005 0.000 0.965 362 G CA 0.232 45.325 45.100 -0.013 0.000 1.339 362 G HN 0.904 nan 8.290 nan 0.000 0.455 363 G N 2.482 111.274 108.800 -0.014 0.000 2.453 363 G HA2 -0.154 3.806 3.960 0.000 0.000 0.215 363 G HA3 -0.154 3.806 3.960 0.000 0.000 0.215 363 G C 0.915 175.821 174.900 0.011 0.000 1.201 363 G CA 0.245 45.342 45.100 -0.005 0.000 0.784 363 G HN 0.602 nan 8.290 nan 0.000 0.545 364 L N 2.061 123.297 121.223 0.022 0.000 2.389 364 L HA 0.367 4.707 4.340 0.000 0.000 0.265 364 L C 1.265 178.162 176.870 0.045 0.000 1.167 364 L CA 0.753 55.616 54.840 0.038 0.000 1.045 364 L CB -0.553 41.539 42.059 0.055 0.000 1.351 364 L HN 0.425 nan 8.230 nan 0.000 0.419 365 T N 1.533 116.107 114.554 0.033 0.000 5.178 365 T HA -0.409 3.941 4.350 0.000 0.000 0.162 365 T C 1.277 176.002 174.700 0.042 0.000 1.670 365 T CA 2.803 64.922 62.100 0.032 0.000 1.037 365 T CB -1.082 67.804 68.868 0.031 0.000 1.208 365 T HN 0.812 nan 8.240 nan 0.000 0.400 366 T N -0.331 114.253 114.554 0.050 0.000 3.144 366 T HA 0.270 4.620 4.350 0.000 0.000 0.249 366 T C 1.447 176.215 174.700 0.112 0.000 1.089 366 T CA 0.735 62.875 62.100 0.065 0.000 0.989 366 T CB -0.147 68.748 68.868 0.045 0.000 0.992 366 T HN 0.550 nan 8.240 nan 0.000 0.540 367 N N 1.989 120.762 118.700 0.121 0.000 2.395 367 N HA 0.234 4.974 4.740 0.000 0.000 0.175 367 N C 0.970 176.655 175.510 0.291 0.000 1.029 367 N CA 0.370 53.533 53.050 0.188 0.000 0.897 367 N CB -0.182 38.388 38.487 0.137 0.000 0.991 367 N HN 0.596 nan 8.380 nan 0.000 0.441 368 A N 2.760 125.675 122.820 0.158 0.000 2.511 368 A HA 0.319 4.640 4.320 0.000 0.000 0.242 368 A C -2.100 175.425 177.584 -0.098 0.000 1.069 368 A CA -0.703 51.369 52.037 0.058 0.000 0.763 368 A CB -0.260 18.737 19.000 -0.005 0.000 1.001 368 A HN 0.018 nan 8.150 nan 0.000 0.498 369 P HA 0.353 nan 4.420 nan 0.000 0.274 369 P C -2.511 174.282 177.300 -0.845 0.000 1.237 369 P CA -1.213 61.212 63.100 -1.125 0.000 0.793 369 P CB -0.324 30.759 31.700 -1.028 0.000 0.977 370 P HA -0.050 nan 4.420 nan 0.000 0.268 370 P C 0.871 177.895 177.300 -0.461 0.000 1.208 370 P CA 0.009 62.653 63.100 -0.759 0.000 0.777 370 P CB 0.351 31.423 31.700 -1.047 0.000 0.875 371 Q N 1.699 121.368 119.800 -0.218 0.000 2.172 371 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 371 Q C 0.843 176.849 176.000 0.010 0.000 0.964 371 Q CA 1.926 57.672 55.803 -0.094 0.000 0.855 371 Q CB -0.847 27.848 28.738 -0.073 0.000 0.918 371 Q HN 0.480 nan 8.270 nan 0.000 0.444 372 G N 0.316 109.158 108.800 0.071 0.000 3.019 372 G HA2 0.470 4.430 3.960 0.000 0.000 0.152 372 G HA3 0.470 4.430 3.960 0.000 0.000 0.152 372 G C 0.071 175.221 174.900 0.418 0.000 1.320 372 G CA -0.669 44.534 45.100 0.172 0.000 1.013 372 G HN 0.200 nan 8.290 nan 0.000 0.593 373 R N -0.374 120.368 120.500 0.403 0.000 2.629 373 R HA 0.205 4.545 4.340 0.000 0.000 0.408 373 R C -0.863 175.853 176.300 0.693 0.000 1.057 373 R CA -0.287 56.130 56.100 0.529 0.000 1.119 373 R CB 0.683 31.141 30.300 0.263 0.000 1.403 373 R HN 0.449 nan 8.270 nan 0.000 0.576 374 D N 0.713 121.444 120.400 0.551 0.000 2.358 374 D HA -0.042 4.598 4.640 0.000 0.000 0.258 374 D C 1.235 177.757 176.300 0.371 0.000 1.223 374 D CA 0.091 54.312 54.000 0.368 0.000 0.886 374 D CB 1.515 42.432 40.800 0.194 0.000 1.120 374 D HN -0.154 nan 8.370 nan 0.000 0.482 375 V N 4.439 124.333 119.914 -0.034 0.000 2.490 375 V HA -0.209 3.911 4.120 0.000 0.000 0.250 375 V C 1.817 177.771 176.094 -0.233 0.000 1.061 375 V CA 1.734 63.637 62.300 -0.661 0.000 1.064 375 V CB -0.066 30.908 31.823 -1.415 0.000 0.670 375 V HN 0.610 nan 8.190 nan 0.000 0.461 376 V N -0.125 119.737 119.914 -0.086 0.000 2.427 376 V HA -0.211 3.909 4.120 0.000 0.000 0.248 376 V C 2.434 178.559 176.094 0.052 0.000 1.051 376 V CA 2.269 64.557 62.300 -0.019 0.000 1.048 376 V CB -0.672 31.143 31.823 -0.013 0.000 0.666 376 V HN 0.622 nan 8.190 nan 0.000 0.456 377 E N -1.002 119.242 120.200 0.073 0.000 2.077 377 E HA -0.249 4.101 4.350 0.000 0.000 0.193 377 E C 2.072 178.719 176.600 0.077 0.000 0.989 377 E CA 1.775 58.193 56.400 0.029 0.000 0.800 377 E CB -0.203 29.462 29.700 -0.058 0.000 0.746 377 E HN 0.723 nan 8.360 nan 0.000 0.452 378 W N 0.911 122.310 121.300 0.164 0.000 2.388 378 W HA -0.048 4.612 4.660 -0.000 0.000 0.294 378 W C 2.087 178.827 176.519 0.368 0.000 1.212 378 W CA 0.378 57.916 57.345 0.323 0.000 1.271 378 W CB -0.316 29.383 29.460 0.398 0.000 1.126 378 W HN 0.043 nan 8.180 nan 0.000 0.535 379 L N -0.195 121.248 121.223 0.367 0.000 2.046 379 L HA -0.140 4.200 4.340 0.000 0.000 0.208 379 L C 2.697 179.731 176.870 0.273 0.000 1.077 379 L CA 1.587 56.599 54.840 0.286 0.000 0.747 379 L CB -1.354 40.774 42.059 0.115 0.000 0.896 379 L HN 0.133 nan 8.230 nan 0.000 0.432 380 G N -0.821 108.104 108.800 0.208 0.000 2.446 380 G HA2 -0.344 3.616 3.960 0.000 0.000 0.217 380 G HA3 -0.344 3.616 3.960 0.000 0.000 0.217 380 G C 1.270 176.289 174.900 0.198 0.000 1.168 380 G CA 0.753 45.946 45.100 0.156 0.000 0.771 380 G HN 0.554 nan 8.290 nan 0.000 0.551 381 W N 0.448 121.800 121.300 0.087 0.000 2.381 381 W HA 0.084 4.743 4.660 -0.000 0.000 0.301 381 W C 2.030 178.667 176.519 0.196 0.000 1.205 381 W CA 1.093 58.491 57.345 0.088 0.000 1.285 381 W CB -0.381 29.080 29.460 0.001 0.000 1.133 381 W HN 0.090 nan 8.180 nan 0.000 0.521 382 F N 1.716 121.713 119.950 0.077 0.000 2.186 382 F HA -0.091 4.436 4.527 -0.000 0.000 0.299 382 F C 2.216 177.908 175.800 -0.180 0.000 1.090 382 F CA 2.161 60.054 58.000 -0.177 0.000 1.307 382 F CB -0.568 38.541 39.000 0.181 0.000 1.019 382 F HN -0.076 nan 8.300 nan 0.000 0.489 383 E N -0.362 119.796 120.200 -0.070 0.000 2.268 383 E HA -0.194 4.156 4.350 0.000 0.000 0.195 383 E C 1.435 177.913 176.600 -0.203 0.000 0.995 383 E CA 1.237 57.546 56.400 -0.150 0.000 0.836 383 E CB -0.204 29.486 29.700 -0.016 0.000 0.763 383 E HN 0.490 nan 8.360 nan 0.000 0.491 384 D N 0.455 120.728 120.400 -0.211 0.000 2.183 384 D HA -0.094 4.546 4.640 0.000 0.000 0.203 384 D C 1.235 177.347 176.300 -0.313 0.000 0.969 384 D CA 0.643 54.514 54.000 -0.215 0.000 0.842 384 D CB 0.185 40.889 40.800 -0.160 0.000 0.957 384 D HN -0.032 nan 8.370 nan 0.000 0.484 385 Q N 0.663 120.160 119.800 -0.505 0.000 2.329 385 Q HA 0.072 4.412 4.340 0.000 0.000 0.208 385 Q C -0.006 175.731 176.000 -0.438 0.000 0.934 385 Q CA 0.087 55.582 55.803 -0.514 0.000 0.951 385 Q CB -0.234 28.069 28.738 -0.724 0.000 1.017 385 Q HN 0.263 nan 8.270 nan 0.000 0.490 386 N N 1.034 119.516 118.700 -0.363 0.000 2.741 386 N HA -0.240 4.500 4.740 0.000 0.000 0.251 386 N C -0.399 174.885 175.510 -0.376 0.000 1.112 386 N CA 1.068 53.946 53.050 -0.288 0.000 0.750 386 N CB -0.785 37.588 38.487 -0.190 0.000 1.119 386 N HN 0.448 nan 8.380 nan 0.000 0.561 387 R N -1.866 118.227 120.500 -0.680 0.000 3.875 387 R HA -0.256 4.084 4.340 0.000 0.000 0.321 387 R C -0.246 175.652 176.300 -0.670 0.000 1.196 387 R CA 2.021 57.563 56.100 -0.931 0.000 0.868 387 R CB -1.323 28.777 30.300 -0.333 0.000 1.333 387 R HN 0.706 nan 8.270 nan 0.000 0.522 388 K N -0.591 119.493 120.400 -0.528 0.000 2.324 388 K HA 0.567 4.887 4.320 0.000 0.000 0.253 388 K C -2.809 173.803 176.600 0.020 0.000 0.932 388 K CA -2.284 53.940 56.287 -0.105 0.000 0.799 388 K CB 2.039 34.508 32.500 -0.052 0.000 1.154 388 K HN -0.322 nan 8.250 nan 0.000 0.425 389 P HA -0.081 nan 4.420 nan 0.000 0.261 389 P C -0.372 177.002 177.300 0.124 0.000 1.173 389 P CA 0.207 63.475 63.100 0.281 0.000 0.760 389 P CB 0.380 32.231 31.700 0.252 0.000 0.783 390 T N 1.705 116.313 114.554 0.090 0.000 2.898 390 T HA 0.166 4.516 4.350 0.000 0.000 0.301 390 T C -1.724 173.017 174.700 0.067 0.000 1.049 390 T CA -1.555 60.578 62.100 0.056 0.000 1.095 390 T CB 0.151 69.075 68.868 0.093 0.000 0.976 390 T HN 0.178 nan 8.240 nan 0.000 0.539 391 P HA -0.044 nan 4.420 nan 0.000 0.223 391 P C 0.853 178.209 177.300 0.094 0.000 1.144 391 P CA 0.886 64.032 63.100 0.078 0.000 0.783 391 P CB 0.045 31.787 31.700 0.070 0.000 0.771 392 D N -1.575 118.890 120.400 0.108 0.000 2.183 392 D HA -0.040 4.601 4.640 0.000 0.000 0.205 392 D C 1.889 178.266 176.300 0.129 0.000 0.962 392 D CA 0.907 54.998 54.000 0.152 0.000 0.849 392 D CB -0.369 40.565 40.800 0.223 0.000 0.978 392 D HN -0.017 nan 8.370 nan 0.000 0.488 393 M N -0.542 119.024 119.600 -0.057 0.000 2.175 393 M HA -0.109 4.371 4.480 0.000 0.000 0.264 393 M C 1.841 178.146 176.300 0.008 0.000 1.063 393 M CA 0.866 56.043 55.300 -0.205 0.000 1.119 393 M CB -0.088 32.310 32.600 -0.337 0.000 1.377 393 M HN 0.153 nan 8.290 nan 0.000 0.415 394 M N -0.450 119.183 119.600 0.055 0.000 2.175 394 M HA -0.185 4.295 4.480 0.000 0.000 0.264 394 M C 2.059 178.407 176.300 0.079 0.000 1.063 394 M CA 1.664 57.020 55.300 0.093 0.000 1.119 394 M CB -1.190 31.494 32.600 0.139 0.000 1.377 394 M HN 0.235 nan 8.290 nan 0.000 0.415 395 Q N -0.506 119.353 119.800 0.099 0.000 2.123 395 Q HA -0.156 4.184 4.340 0.000 0.000 0.199 395 Q C 1.913 177.961 176.000 0.080 0.000 0.966 395 Q CA 1.456 57.312 55.803 0.089 0.000 0.845 395 Q CB -0.454 28.347 28.738 0.104 0.000 0.907 395 Q HN 0.515 nan 8.270 nan 0.000 0.439 396 Y N -0.203 120.110 120.300 0.022 0.000 2.145 396 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 396 Y C 1.982 177.828 175.900 -0.089 0.000 1.145 396 Y CA 1.954 60.066 58.100 0.019 0.000 1.148 396 Y CB -0.455 38.100 38.460 0.159 0.000 0.981 396 Y HN 0.188 nan 8.280 nan 0.000 0.507 397 A N -0.078 122.685 122.820 -0.094 0.000 1.929 397 A HA -0.154 4.167 4.320 0.000 0.000 0.216 397 A C 2.127 179.569 177.584 -0.236 0.000 1.176 397 A CA 1.667 53.475 52.037 -0.381 0.000 0.628 397 A CB -0.677 17.673 19.000 -1.084 0.000 0.816 397 A HN 0.468 nan 8.150 nan 0.000 0.444 398 K N 0.322 120.667 120.400 -0.091 0.000 2.020 398 K HA -0.165 4.155 4.320 0.000 0.000 0.212 398 K C 2.059 178.629 176.600 -0.051 0.000 1.050 398 K CA 2.026 58.318 56.287 0.007 0.000 0.929 398 K CB -0.311 32.212 32.500 0.038 0.000 0.714 398 K HN 0.440 nan 8.250 nan 0.000 0.443 399 R N -0.470 119.961 120.500 -0.115 0.000 2.115 399 R HA 0.010 4.351 4.340 0.000 0.000 0.230 399 R C 2.273 178.458 176.300 -0.193 0.000 1.111 399 R CA 1.020 57.031 56.100 -0.149 0.000 0.976 399 R CB -0.301 29.887 30.300 -0.187 0.000 0.870 399 R HN 0.323 nan 8.270 nan 0.000 0.445 400 A N 0.604 123.267 122.820 -0.261 0.000 2.066 400 A HA -0.069 4.252 4.320 0.000 0.000 0.218 400 A C 2.115 179.622 177.584 -0.127 0.000 1.157 400 A CA 1.408 53.298 52.037 -0.244 0.000 0.670 400 A CB -0.083 18.734 19.000 -0.304 0.000 0.804 400 A HN 0.255 nan 8.150 nan 0.000 0.453 401 V N -2.721 117.150 119.914 -0.071 0.000 3.212 401 V HA 0.256 4.377 4.120 0.000 0.000 0.244 401 V C 1.216 177.304 176.094 -0.011 0.000 1.151 401 V CA 0.406 62.700 62.300 -0.010 0.000 1.119 401 V CB -1.114 30.754 31.823 0.075 0.000 0.838 401 V HN 0.557 nan 8.190 nan 0.000 0.470 402 M N 1.934 121.524 119.600 -0.018 0.000 2.232 402 M HA 0.354 4.834 4.480 0.000 0.000 0.321 402 M C 1.081 177.363 176.300 -0.029 0.000 1.101 402 M CA 1.079 56.369 55.300 -0.016 0.000 1.181 402 M CB 0.664 33.255 32.600 -0.015 0.000 1.432 402 M HN 0.990 nan 8.290 nan 0.000 0.457 403 S N -0.091 115.595 115.700 -0.022 0.000 3.270 403 S HA -0.175 4.295 4.470 0.000 0.000 0.293 403 S C -0.319 174.265 174.600 -0.026 0.000 1.278 403 S CA 0.953 59.138 58.200 -0.025 0.000 1.038 403 S CB -2.456 60.725 63.200 -0.032 0.000 1.218 403 S HN 0.822 nan 8.310 nan 0.000 0.659 404 L N 2.002 123.212 121.223 -0.023 0.000 2.305 404 L HA 0.458 4.798 4.340 0.000 0.000 0.281 404 L C 0.529 177.391 176.870 -0.013 0.000 1.085 404 L CA -0.339 54.489 54.840 -0.020 0.000 0.813 404 L CB 1.007 43.057 42.059 -0.016 0.000 1.157 404 L HN 0.605 nan 8.230 nan 0.000 0.436 405 Q N 3.512 123.304 119.800 -0.013 0.000 2.337 405 Q HA 0.595 4.935 4.340 0.000 0.000 0.266 405 Q C 0.024 176.021 176.000 -0.005 0.000 1.023 405 Q CA -0.644 55.154 55.803 -0.009 0.000 0.829 405 Q CB 1.811 30.543 28.738 -0.011 0.000 1.306 405 Q HN 0.795 nan 8.270 nan 0.000 0.449 406 G N 2.756 111.555 108.800 -0.002 0.000 2.330 406 G HA2 -0.226 3.734 3.960 0.000 0.000 0.239 406 G HA3 -0.226 3.734 3.960 0.000 0.000 0.239 406 G C -0.727 174.176 174.900 0.005 0.000 0.818 406 G CA -0.173 44.928 45.100 0.002 0.000 1.189 406 G HN 0.520 nan 8.290 nan 0.000 0.337 407 L N 1.615 122.843 121.223 0.009 0.000 2.331 407 L HA 0.608 4.948 4.340 0.000 0.000 0.275 407 L C 1.273 178.155 176.870 0.021 0.000 1.022 407 L CA -1.136 53.713 54.840 0.015 0.000 0.812 407 L CB 1.401 43.471 42.059 0.018 0.000 1.257 407 L HN 0.470 nan 8.230 nan 0.000 0.435 408 R N 0.675 121.192 120.500 0.028 0.000 2.637 408 R HA 0.218 4.559 4.340 0.000 0.000 0.269 408 R C -0.466 175.857 176.300 0.039 0.000 1.089 408 R CA -0.717 55.403 56.100 0.033 0.000 1.177 408 R CB 0.638 30.962 30.300 0.039 0.000 1.091 408 R HN 0.420 nan 8.270 nan 0.000 0.540 409 E N 1.616 121.838 120.200 0.038 0.000 2.383 409 E HA -0.026 4.324 4.350 0.000 0.000 0.264 409 E C -0.597 176.035 176.600 0.054 0.000 1.050 409 E CA 0.078 56.502 56.400 0.040 0.000 0.896 409 E CB 0.470 30.189 29.700 0.032 0.000 0.982 409 E HN 0.202 nan 8.360 nan 0.000 0.424 410 K N 1.800 122.236 120.400 0.061 0.000 3.653 410 K HA -0.149 4.172 4.320 0.000 0.000 0.275 410 K C -1.269 175.392 176.600 0.102 0.000 0.962 410 K CA 0.927 57.262 56.287 0.079 0.000 0.773 410 K CB -1.741 30.800 32.500 0.068 0.000 1.463 410 K HN 0.648 nan 8.250 nan 0.000 0.450 411 T N 1.228 115.852 114.554 0.116 0.000 2.916 411 T HA 0.378 4.729 4.350 0.000 0.000 0.305 411 T C 1.707 176.496 174.700 0.150 0.000 1.119 411 T CA -0.899 61.272 62.100 0.119 0.000 1.008 411 T CB 1.642 70.561 68.868 0.085 0.000 1.129 411 T HN -0.016 nan 8.240 nan 0.000 0.480 412 I N 1.501 122.143 120.570 0.120 0.000 2.127 412 I HA -0.118 4.052 4.170 0.000 0.000 0.241 412 I C 2.661 178.846 176.117 0.114 0.000 1.075 412 I CA 2.020 63.372 61.300 0.086 0.000 1.334 412 I CB -1.592 36.376 38.000 -0.053 0.000 1.040 412 I HN 0.888 nan 8.210 nan 0.000 0.405 413 G N 1.218 110.058 108.800 0.066 0.000 2.491 413 G HA2 -0.362 3.598 3.960 0.000 0.000 0.218 413 G HA3 -0.362 3.598 3.960 0.000 0.000 0.218 413 G C 1.740 176.688 174.900 0.080 0.000 1.180 413 G CA 1.429 46.563 45.100 0.057 0.000 0.774 413 G HN 0.321 nan 8.290 nan 0.000 0.562 414 K N 0.009 120.460 120.400 0.084 0.000 2.032 414 K HA -0.176 4.144 4.320 0.000 0.000 0.209 414 K C 2.140 178.786 176.600 0.078 0.000 1.048 414 K CA 1.627 57.955 56.287 0.067 0.000 0.927 414 K CB -0.891 31.646 32.500 0.063 0.000 0.712 414 K HN 0.392 nan 8.250 nan 0.000 0.441 415 Y N 0.421 120.730 120.300 0.016 0.000 2.097 415 Y HA -0.241 4.310 4.550 0.002 0.000 0.282 415 Y C 2.073 177.972 175.900 -0.002 0.000 1.152 415 Y CA 2.474 60.578 58.100 0.007 0.000 1.136 415 Y CB -0.764 37.744 38.460 0.080 0.000 0.975 415 Y HN 0.159 nan 8.280 nan 0.000 0.498 416 A N 0.287 123.257 122.820 0.251 0.000 1.908 416 A HA -0.268 4.053 4.320 0.000 0.000 0.218 416 A C 2.300 179.951 177.584 0.112 0.000 1.181 416 A CA 2.168 54.341 52.037 0.227 0.000 0.627 416 A CB -0.823 18.328 19.000 0.252 0.000 0.818 416 A HN 0.574 nan 8.150 nan 0.000 0.445 417 K N -0.703 119.729 120.400 0.052 0.000 2.103 417 K HA -0.078 4.242 4.320 0.000 0.000 0.204 417 K C 2.331 178.903 176.600 -0.047 0.000 1.052 417 K CA 1.294 57.597 56.287 0.026 0.000 0.945 417 K CB -0.193 32.317 32.500 0.017 0.000 0.722 417 K HN 0.414 nan 8.250 nan 0.000 0.443 418 S N 0.542 116.169 115.700 -0.121 0.000 2.382 418 S HA -0.175 4.295 4.470 0.000 0.000 0.228 418 S C 1.837 176.270 174.600 -0.279 0.000 1.027 418 S CA 1.691 59.782 58.200 -0.182 0.000 0.991 418 S CB -0.180 62.896 63.200 -0.207 0.000 0.823 418 S HN 0.418 nan 8.310 nan 0.000 0.469 419 E N -0.386 119.540 120.200 -0.457 0.000 2.051 419 E HA 0.044 4.394 4.350 0.000 0.000 0.189 419 E C 1.280 177.550 176.600 -0.549 0.000 0.979 419 E CA 1.373 57.370 56.400 -0.672 0.000 0.803 419 E CB -0.215 28.815 29.700 -1.116 0.000 0.761 419 E HN 0.621 nan 8.360 nan 0.000 0.451 420 F N -0.254 119.654 119.950 -0.069 0.000 2.559 420 F HA 0.222 4.749 4.527 -0.001 0.000 0.286 420 F C 0.748 176.535 175.800 -0.023 0.000 1.108 420 F CA 0.006 57.992 58.000 -0.023 0.000 1.436 420 F CB 0.048 39.049 39.000 0.002 0.000 1.130 420 F HN -0.112 nan 8.300 nan 0.000 0.584 421 D N 1.861 122.335 120.400 0.123 0.000 2.551 421 D HA 0.076 4.716 4.640 0.000 0.000 0.223 421 D C 0.117 176.431 176.300 0.023 0.000 1.144 421 D CA 0.192 54.229 54.000 0.061 0.000 1.025 421 D CB -0.155 40.666 40.800 0.035 0.000 1.085 421 D HN 0.054 nan 8.370 nan 0.000 0.506 422 K N 0.000 120.419 120.400 0.032 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.293 56.287 0.010 0.000 0.838 422 K CB 0.000 32.513 32.500 0.021 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543