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 3hhw_1_M 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 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 V N 2.704 122.618 119.914 0.000 0.000 3.658 3 V HA 0.319 4.438 4.120 -0.000 0.000 0.197 3 V C 0.792 176.886 176.094 0.000 0.000 1.295 3 V CA 0.771 63.071 62.300 0.000 0.000 1.298 3 V CB -0.016 31.807 31.823 -0.000 0.000 1.347 3 V HN 0.924 nan 8.190 nan 0.000 0.548 4 T N 0.994 115.549 114.554 0.000 0.000 2.794 4 T HA 0.617 4.967 4.350 -0.000 0.000 0.296 4 T C -0.636 174.065 174.700 0.001 0.000 0.949 4 T CA -0.232 61.868 62.100 0.001 0.000 1.101 4 T CB 1.233 70.101 68.868 0.000 0.000 0.905 4 T HN 0.063 nan 8.240 nan 0.000 0.516 5 V N 3.817 123.732 119.914 0.001 0.000 2.409 5 V HA 0.449 4.568 4.120 -0.000 0.000 0.291 5 V C -0.075 176.020 176.094 0.001 0.000 1.020 5 V CA -0.999 61.302 62.300 0.001 0.000 0.848 5 V CB 1.287 33.111 31.823 0.002 0.000 0.990 5 V HN 0.822 nan 8.190 nan 0.000 0.430 6 K N 3.178 123.578 120.400 0.001 0.000 2.110 6 K HA 0.575 4.895 4.320 -0.000 0.000 0.263 6 K C -0.098 176.503 176.600 0.001 0.000 0.975 6 K CA -0.613 55.674 56.287 0.001 0.000 0.895 6 K CB 1.446 33.947 32.500 0.001 0.000 1.060 6 K HN 0.569 nan 8.250 nan 0.000 0.448 7 R N 2.501 123.002 120.500 0.001 0.000 2.265 7 R HA 0.102 4.442 4.340 -0.000 0.000 0.314 7 R C 1.042 177.343 176.300 0.001 0.000 1.053 7 R CA -0.244 55.857 56.100 0.002 0.000 0.931 7 R CB 0.351 30.652 30.300 0.002 0.000 1.024 7 R HN 0.793 nan 8.270 nan 0.000 0.457 8 I N 2.921 123.492 120.570 0.002 0.000 2.493 8 I HA -0.132 4.038 4.170 -0.000 0.000 0.254 8 I C 0.967 177.084 176.117 0.001 0.000 1.160 8 I CA 1.297 62.598 61.300 0.001 0.000 1.445 8 I CB -0.120 37.881 38.000 0.001 0.000 1.086 8 I HN 0.586 nan 8.210 nan 0.000 0.433 9 I N 2.321 122.891 120.570 0.001 0.000 2.162 9 I HA -0.177 3.993 4.170 -0.000 0.000 0.238 9 I C 1.728 177.845 176.117 0.001 0.000 1.076 9 I CA 1.858 63.159 61.300 0.001 0.000 1.353 9 I CB -0.741 37.260 38.000 0.001 0.000 1.063 9 I HN 0.432 nan 8.210 nan 0.000 0.408 10 D N -1.635 118.765 120.400 0.001 0.000 2.433 10 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 10 D C 0.458 176.759 176.300 0.001 0.000 1.114 10 D CA -0.241 53.760 54.000 0.001 0.000 0.837 10 D CB -0.616 40.184 40.800 0.001 0.000 0.984 10 D HN 0.186 nan 8.370 nan 0.000 0.505 11 N N 0.032 118.732 118.700 0.001 0.000 2.740 11 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 11 N C -1.175 174.335 175.510 0.001 0.000 1.062 11 N CA 0.956 54.007 53.050 0.001 0.000 0.704 11 N CB -1.716 36.772 38.487 0.001 0.000 0.968 11 N HN 0.272 nan 8.380 nan 0.000 0.547 12 T N -0.416 114.139 114.554 0.001 0.000 2.909 12 T HA 0.483 4.833 4.350 -0.000 0.000 0.286 12 T C 0.483 175.184 174.700 0.001 0.000 1.002 12 T CA -0.595 61.505 62.100 0.001 0.000 1.074 12 T CB 1.794 70.662 68.868 0.001 0.000 0.984 12 T HN 0.029 nan 8.240 nan 0.000 0.495 13 V N 3.696 123.610 119.914 0.001 0.000 2.461 13 V HA 0.382 4.502 4.120 -0.000 0.000 0.275 13 V C 0.170 176.265 176.094 0.001 0.000 1.047 13 V CA -0.576 61.725 62.300 0.001 0.000 0.955 13 V CB 0.866 32.689 31.823 0.001 0.000 0.988 13 V HN 0.750 nan 8.190 nan 0.000 0.471 14 I N 5.157 125.728 120.570 0.001 0.000 2.441 14 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 14 I C -0.712 175.405 176.117 0.001 0.000 0.994 14 I CA -0.580 60.721 61.300 0.001 0.000 1.144 14 I CB 1.867 39.868 38.000 0.002 0.000 1.314 14 I HN 0.366 nan 8.210 nan 0.000 0.445 15 V N 8.313 128.228 119.914 0.001 0.000 2.275 15 V HA 0.346 4.466 4.120 -0.000 0.000 0.272 15 V C -2.185 173.910 176.094 0.001 0.000 1.028 15 V CA -1.426 60.874 62.300 0.001 0.000 0.810 15 V CB 0.494 32.317 31.823 0.001 0.000 1.043 15 V HN 0.653 nan 8.190 nan 0.000 0.453 16 P HA 0.391 nan 4.420 nan 0.000 0.271 16 P C -0.414 176.887 177.300 0.001 0.000 1.233 16 P CA 0.034 63.135 63.100 0.002 0.000 0.764 16 P CB 0.628 32.329 31.700 0.002 0.000 0.825 17 K N 2.017 122.417 120.400 0.001 0.000 2.480 17 K HA 0.689 5.009 4.320 -0.000 0.000 0.258 17 K C -0.908 175.693 176.600 0.001 0.000 0.990 17 K CA -0.875 55.413 56.287 0.001 0.000 0.857 17 K CB 2.019 34.520 32.500 0.001 0.000 1.384 17 K HN 0.271 nan 8.250 nan 0.000 0.446 18 L N 1.351 122.575 121.223 0.001 0.000 2.376 18 L HA 0.484 4.823 4.340 -0.000 0.000 0.258 18 L C -2.242 174.629 176.870 0.002 0.000 1.013 18 L CA -2.143 52.698 54.840 0.001 0.000 0.822 18 L CB 1.884 43.943 42.059 0.001 0.000 1.388 18 L HN 0.492 nan 8.230 nan 0.000 0.413 19 P HA 0.136 nan 4.420 nan 0.000 0.264 19 P C -0.803 176.498 177.300 0.002 0.000 1.183 19 P CA -0.196 62.906 63.100 0.002 0.000 0.763 19 P CB 0.535 32.237 31.700 0.003 0.000 0.807 20 A N 2.978 125.800 122.820 0.003 0.000 2.347 20 A HA 0.169 4.489 4.320 -0.000 0.000 0.287 20 A C 0.316 177.902 177.584 0.004 0.000 1.199 20 A CA -0.311 51.728 52.037 0.003 0.000 0.851 20 A CB -0.410 18.591 19.000 0.003 0.000 1.118 20 A HN 0.650 nan 8.150 nan 0.000 0.525 21 N N 3.072 121.774 118.700 0.004 0.000 2.706 21 N HA 0.228 4.967 4.740 -0.000 0.000 0.240 21 N C -1.327 174.187 175.510 0.006 0.000 1.039 21 N CA -0.003 53.050 53.050 0.006 0.000 0.888 21 N CB 0.587 39.078 38.487 0.006 0.000 1.128 21 N HN 0.725 nan 8.380 nan 0.000 0.512 22 E N 2.027 122.231 120.200 0.007 0.000 2.373 22 E HA 0.165 4.515 4.350 -0.000 0.000 0.251 22 E C -1.524 175.080 176.600 0.007 0.000 0.923 22 E CA -0.704 55.700 56.400 0.006 0.000 0.798 22 E CB 1.316 31.019 29.700 0.004 0.000 1.303 22 E HN 0.402 nan 8.360 nan 0.000 0.412 23 D N 3.682 124.086 120.400 0.008 0.000 2.461 23 D HA 0.263 4.903 4.640 -0.000 0.000 0.240 23 D C -2.380 173.916 176.300 -0.007 0.000 1.094 23 D CA -1.860 52.144 54.000 0.007 0.000 0.868 23 D CB 1.231 42.042 40.800 0.019 0.000 1.062 23 D HN 0.104 nan 8.370 nan 0.000 0.530 24 P HA 0.047 nan 4.420 nan 0.000 0.267 24 P C 0.260 177.519 177.300 -0.068 0.000 1.209 24 P CA -0.469 62.616 63.100 -0.025 0.000 0.763 24 P CB 0.877 32.574 31.700 -0.005 0.000 0.816 25 V N 3.387 123.225 119.914 -0.128 0.000 2.901 25 V HA -0.061 4.059 4.120 -0.000 0.000 0.307 25 V C 0.718 176.622 176.094 -0.317 0.000 1.084 25 V CA 0.471 62.606 62.300 -0.274 0.000 1.184 25 V CB 0.207 31.782 31.823 -0.414 0.000 0.941 25 V HN 0.554 nan 8.190 nan 0.000 0.493 26 E N 4.023 124.003 120.200 -0.366 0.000 2.114 26 E HA 0.318 4.668 4.350 -0.000 0.000 0.266 26 E C -1.528 174.888 176.600 -0.307 0.000 0.896 26 E CA -0.345 55.907 56.400 -0.246 0.000 0.750 26 E CB 1.165 30.775 29.700 -0.149 0.000 1.121 26 E HN 0.589 nan 8.360 nan 0.000 0.413 27 Y N 2.774 123.030 120.300 -0.074 0.000 2.304 27 Y HA 0.105 4.655 4.550 -0.000 0.000 0.327 27 Y C -1.349 174.551 175.900 -0.001 0.000 1.209 27 Y CA -2.017 56.067 58.100 -0.027 0.000 1.299 27 Y CB 0.396 38.868 38.460 0.020 0.000 1.249 27 Y HN 0.506 nan 8.280 nan 0.000 0.519 28 P HA -0.203 nan 4.420 nan 0.000 0.216 28 P C 1.130 178.358 177.300 -0.121 0.000 1.153 28 P CA 2.232 65.330 63.100 -0.005 0.000 0.848 28 P CB 0.109 31.834 31.700 0.042 0.000 0.787 29 A N 0.151 122.993 122.820 0.036 0.000 1.972 29 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 29 A C 1.798 179.505 177.584 0.205 0.000 1.169 29 A CA 1.950 54.089 52.037 0.169 0.000 0.635 29 A CB -1.378 17.837 19.000 0.358 0.000 0.810 29 A HN 0.110 nan 8.150 nan 0.000 0.446 30 D N -1.767 118.723 120.400 0.149 0.000 2.264 30 D HA -0.136 4.503 4.640 -0.000 0.000 0.208 30 D C 1.478 177.800 176.300 0.037 0.000 0.966 30 D CA 1.126 55.187 54.000 0.101 0.000 0.864 30 D CB -0.429 40.433 40.800 0.104 0.000 0.933 30 D HN 0.692 nan 8.370 nan 0.000 0.499 31 Y N 0.452 120.659 120.300 -0.156 0.000 2.181 31 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 31 Y C 1.428 177.083 175.900 -0.409 0.000 1.146 31 Y CA 1.402 59.282 58.100 -0.366 0.000 1.164 31 Y CB -0.347 37.726 38.460 -0.645 0.000 0.982 31 Y HN -0.160 nan 8.280 nan 0.000 0.515 32 F N -0.196 119.761 119.950 0.011 0.000 2.804 32 F HA 0.179 4.705 4.527 -0.000 0.000 0.303 32 F C 2.193 177.967 175.800 -0.043 0.000 1.154 32 F CA 0.343 58.331 58.000 -0.019 0.000 1.401 32 F CB -0.284 38.769 39.000 0.089 0.000 1.106 32 F HN -0.065 nan 8.300 nan 0.000 0.568 33 R N 0.311 120.838 120.500 0.046 0.000 2.210 33 R HA 0.035 4.375 4.340 -0.000 0.000 0.203 33 R C 1.479 177.749 176.300 -0.049 0.000 1.010 33 R CA 0.872 56.985 56.100 0.022 0.000 1.008 33 R CB 0.216 30.530 30.300 0.025 0.000 0.923 33 R HN 0.214 nan 8.270 nan 0.000 0.469 34 K N -1.792 118.520 120.400 -0.148 0.000 2.424 34 K HA 0.170 4.490 4.320 -0.000 0.000 0.198 34 K C 0.254 176.718 176.600 -0.226 0.000 1.190 34 K CA 0.032 56.214 56.287 -0.175 0.000 0.935 34 K CB 1.115 33.496 32.500 -0.199 0.000 1.087 34 K HN -0.136 nan 8.250 nan 0.000 0.524 35 S N 0.320 115.793 115.700 -0.378 0.000 2.566 35 S HA 0.370 4.840 4.470 -0.000 0.000 0.298 35 S C -0.335 174.149 174.600 -0.194 0.000 1.083 35 S CA -0.673 57.309 58.200 -0.362 0.000 0.978 35 S CB 1.480 64.308 63.200 -0.621 0.000 1.073 35 S HN 0.067 nan 8.310 nan 0.000 0.491 36 K N 1.187 121.550 120.400 -0.063 0.000 2.402 36 K HA 0.230 4.549 4.320 -0.000 0.000 0.204 36 K C -0.452 176.201 176.600 0.088 0.000 1.056 36 K CA -0.031 56.299 56.287 0.072 0.000 1.069 36 K CB 0.524 33.052 32.500 0.047 0.000 0.888 36 K HN 0.760 nan 8.250 nan 0.000 0.546 37 E N 0.348 120.567 120.200 0.032 0.000 2.343 37 E HA 0.309 4.659 4.350 -0.000 0.000 0.278 37 E C -1.024 175.580 176.600 0.007 0.000 0.910 37 E CA -0.786 55.622 56.400 0.014 0.000 0.757 37 E CB 1.433 31.117 29.700 -0.026 0.000 1.218 37 E HN -0.057 nan 8.360 nan 0.000 0.435 38 I N 3.003 123.530 120.570 -0.071 0.000 2.287 38 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 38 I C -2.202 173.832 176.117 -0.138 0.000 1.069 38 I CA -2.181 59.039 61.300 -0.133 0.000 1.237 38 I CB 0.696 38.472 38.000 -0.373 0.000 1.418 38 I HN 0.312 nan 8.210 nan 0.000 0.481 39 P HA 0.160 nan 4.420 nan 0.000 0.276 39 P C -0.585 176.506 177.300 -0.347 0.000 1.235 39 P CA -0.262 62.628 63.100 -0.349 0.000 0.772 39 P CB 0.942 32.331 31.700 -0.517 0.000 0.871 40 L N 4.911 125.921 121.223 -0.355 0.000 2.371 40 L HA 0.343 4.683 4.340 -0.000 0.000 0.262 40 L C -0.574 176.127 176.870 -0.283 0.000 1.054 40 L CA -0.936 53.779 54.840 -0.208 0.000 0.924 40 L CB -0.102 41.899 42.059 -0.096 0.000 1.295 40 L HN 0.363 nan 8.230 nan 0.000 0.441 41 Y N 4.165 124.422 120.300 -0.071 0.000 2.517 41 Y HA -0.067 4.482 4.550 -0.000 0.000 0.341 41 Y C 1.204 177.024 175.900 -0.133 0.000 1.247 41 Y CA -0.042 58.002 58.100 -0.095 0.000 1.774 41 Y CB 0.140 38.564 38.460 -0.060 0.000 1.641 41 Y HN 0.596 nan 8.280 nan 0.000 0.457 42 I N 1.470 121.957 120.570 -0.138 0.000 3.428 42 I HA -0.163 4.007 4.170 -0.000 0.000 0.286 42 I C 0.833 176.845 176.117 -0.175 0.000 1.287 42 I CA 0.455 61.609 61.300 -0.243 0.000 1.396 42 I CB -0.597 37.044 38.000 -0.598 0.000 1.062 42 I HN 0.654 nan 8.210 nan 0.000 0.471 43 N N -0.172 118.468 118.700 -0.101 0.000 1.149 43 N HA -0.279 4.461 4.740 -0.000 0.000 0.118 43 N C 0.472 175.919 175.510 -0.104 0.000 0.756 43 N CA 1.798 54.800 53.050 -0.080 0.000 0.861 43 N CB -1.840 36.603 38.487 -0.073 0.000 1.099 43 N HN 0.214 nan 8.380 nan 0.000 0.597 44 T N 0.847 115.343 114.554 -0.096 0.000 2.923 44 T HA 0.198 4.548 4.350 -0.000 0.000 0.304 44 T C 0.861 175.526 174.700 -0.058 0.000 1.044 44 T CA 1.285 63.339 62.100 -0.077 0.000 1.141 44 T CB 0.046 68.855 68.868 -0.100 0.000 1.023 44 T HN 0.555 nan 8.240 nan 0.000 0.533 45 T N 4.163 118.703 114.554 -0.023 0.000 3.631 45 T HA 0.330 4.680 4.350 -0.000 0.000 0.256 45 T C -0.959 173.762 174.700 0.035 0.000 1.187 45 T CA -0.801 61.308 62.100 0.015 0.000 1.667 45 T CB -0.341 68.534 68.868 0.012 0.000 0.804 45 T HN 0.557 nan 8.240 nan 0.000 0.639 46 K N 1.796 122.228 120.400 0.053 0.000 2.604 46 K HA 0.582 4.902 4.320 -0.000 0.000 0.247 46 K C -0.622 176.035 176.600 0.094 0.000 0.956 46 K CA -0.811 55.514 56.287 0.062 0.000 0.896 46 K CB 1.653 34.186 32.500 0.056 0.000 1.131 46 K HN 0.338 nan 8.250 nan 0.000 0.440 47 S N 2.463 118.209 115.700 0.075 0.000 3.179 47 S HA -0.128 4.342 4.470 -0.000 0.000 0.739 47 S C 0.449 175.111 174.600 0.103 0.000 0.754 47 S CA -0.133 58.114 58.200 0.078 0.000 1.436 47 S CB -0.376 62.874 63.200 0.082 0.000 1.035 47 S HN 0.699 nan 8.310 nan 0.000 0.743 48 L N 5.305 126.573 121.223 0.074 0.000 2.093 48 L HA 0.085 4.424 4.340 -0.000 0.000 0.208 48 L C 2.419 179.367 176.870 0.131 0.000 1.085 48 L CA 2.650 57.547 54.840 0.094 0.000 0.755 48 L CB -0.682 41.385 42.059 0.013 0.000 0.904 48 L HN 0.843 nan 8.230 nan 0.000 0.435 49 S N -0.908 114.836 115.700 0.073 0.000 2.382 49 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 49 S C 1.666 176.274 174.600 0.014 0.000 1.027 49 S CA 1.501 59.725 58.200 0.040 0.000 0.991 49 S CB -0.337 62.869 63.200 0.010 0.000 0.823 49 S HN 0.539 nan 8.310 nan 0.000 0.469 50 D N 1.218 121.639 120.400 0.036 0.000 2.084 50 D HA -0.021 4.618 4.640 -0.000 0.000 0.196 50 D C 2.025 178.363 176.300 0.062 0.000 0.985 50 D CA 0.938 54.930 54.000 -0.013 0.000 0.826 50 D CB -0.498 40.371 40.800 0.114 0.000 0.978 50 D HN 0.361 nan 8.370 nan 0.000 0.456 51 L N 0.634 122.010 121.223 0.255 0.000 2.042 51 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 51 L C 2.651 179.618 176.870 0.161 0.000 1.076 51 L CA 1.045 56.090 54.840 0.342 0.000 0.749 51 L CB -0.338 41.962 42.059 0.400 0.000 0.893 51 L HN -0.014 nan 8.230 nan 0.000 0.432 52 R N 0.221 120.805 120.500 0.141 0.000 2.096 52 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 52 R C 2.236 178.466 176.300 -0.118 0.000 1.139 52 R CA 1.784 57.844 56.100 -0.066 0.000 0.952 52 R CB -0.560 29.787 30.300 0.079 0.000 0.854 52 R HN 0.387 nan 8.270 nan 0.000 0.436 53 G N -0.888 107.842 108.800 -0.117 0.000 2.403 53 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 53 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 53 G C 0.912 175.729 174.900 -0.139 0.000 1.154 53 G CA 0.545 45.550 45.100 -0.158 0.000 0.784 53 G HN 0.325 nan 8.290 nan 0.000 0.538 54 Y N 0.592 120.827 120.300 -0.108 0.000 2.181 54 Y HA -0.063 4.486 4.550 -0.001 0.000 0.288 54 Y C 2.999 178.804 175.900 -0.160 0.000 1.146 54 Y CA 0.697 58.671 58.100 -0.210 0.000 1.164 54 Y CB -0.617 37.550 38.460 -0.488 0.000 0.982 54 Y HN 0.049 nan 8.280 nan 0.000 0.515 55 V N -1.355 118.566 119.914 0.011 0.000 2.323 55 V HA -0.297 3.822 4.120 -0.000 0.000 0.244 55 V C 1.970 178.072 176.094 0.014 0.000 1.041 55 V CA 1.791 64.071 62.300 -0.033 0.000 1.025 55 V CB -0.934 30.756 31.823 -0.221 0.000 0.656 55 V HN 0.367 nan 8.190 nan 0.000 0.451 56 Y N 0.675 120.901 120.300 -0.123 0.000 2.114 56 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 56 Y C 2.738 178.636 175.900 -0.004 0.000 1.165 56 Y CA 2.033 60.093 58.100 -0.066 0.000 1.148 56 Y CB -0.049 38.363 38.460 -0.080 0.000 0.972 56 Y HN 0.193 nan 8.280 nan 0.000 0.504 57 Q N -0.754 119.113 119.800 0.111 0.000 2.245 57 Q HA -0.026 4.313 4.340 -0.000 0.000 0.201 57 Q C 2.481 178.500 176.000 0.031 0.000 0.955 57 Q CA 1.058 56.892 55.803 0.052 0.000 0.870 57 Q CB -0.623 28.158 28.738 0.072 0.000 0.945 57 Q HN 0.633 nan 8.270 nan 0.000 0.461 58 G N 0.578 109.409 108.800 0.052 0.000 2.422 58 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 58 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 58 G C 1.494 176.452 174.900 0.097 0.000 1.146 58 G CA 0.362 45.508 45.100 0.077 0.000 0.769 58 G HN 0.262 nan 8.290 nan 0.000 0.547 59 L N -0.433 120.844 121.223 0.089 0.000 2.131 59 L HA 0.103 4.443 4.340 -0.000 0.000 0.206 59 L C 2.867 179.774 176.870 0.061 0.000 1.087 59 L CA 0.803 55.723 54.840 0.134 0.000 0.767 59 L CB -0.173 41.988 42.059 0.170 0.000 0.917 59 L HN 0.108 nan 8.230 nan 0.000 0.441 60 K N -0.382 119.998 120.400 -0.033 0.000 2.057 60 K HA -0.048 4.271 4.320 -0.000 0.000 0.206 60 K C 2.018 178.618 176.600 -0.001 0.000 1.050 60 K CA 1.358 57.615 56.287 -0.050 0.000 0.935 60 K CB -0.009 32.421 32.500 -0.117 0.000 0.715 60 K HN 0.110 nan 8.250 nan 0.000 0.439 61 S N -0.461 115.248 115.700 0.014 0.000 2.593 61 S HA 0.079 4.548 4.470 -0.000 0.000 0.217 61 S C 0.875 175.491 174.600 0.027 0.000 0.966 61 S CA 0.559 58.772 58.200 0.022 0.000 0.914 61 S CB 0.688 63.905 63.200 0.028 0.000 0.776 61 S HN 0.578 nan 8.310 nan 0.000 0.523 62 G N 2.427 111.251 108.800 0.040 0.000 2.221 62 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.265 62 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.265 62 G C -0.150 174.773 174.900 0.038 0.000 1.041 62 G CA 0.216 45.335 45.100 0.032 0.000 0.807 62 G HN 0.483 nan 8.290 nan 0.000 0.502 63 N N -0.947 117.793 118.700 0.067 0.000 2.732 63 N HA 0.435 5.175 4.740 -0.000 0.000 0.247 63 N C -1.123 174.449 175.510 0.104 0.000 1.305 63 N CA 0.005 53.099 53.050 0.074 0.000 0.762 63 N CB 1.561 40.078 38.487 0.050 0.000 1.361 63 N HN 0.497 nan 8.380 nan 0.000 0.545 64 V N 1.765 121.772 119.914 0.154 0.000 2.588 64 V HA 0.611 4.730 4.120 -0.000 0.000 0.304 64 V C -0.242 175.956 176.094 0.173 0.000 1.042 64 V CA -0.571 61.829 62.300 0.167 0.000 0.877 64 V CB 1.773 33.719 31.823 0.205 0.000 0.996 64 V HN 0.591 nan 8.190 nan 0.000 0.425 65 S N 4.827 120.626 115.700 0.165 0.000 2.549 65 S HA 0.149 4.619 4.470 -0.000 0.000 0.279 65 S C 0.988 175.607 174.600 0.032 0.000 1.321 65 S CA -0.075 58.198 58.200 0.122 0.000 1.054 65 S CB 0.811 64.106 63.200 0.159 0.000 0.899 65 S HN 0.794 nan 8.310 nan 0.000 0.497 66 I N 6.036 126.577 120.570 -0.048 0.000 2.493 66 I HA -0.066 4.104 4.170 -0.000 0.000 0.254 66 I C 1.631 177.667 176.117 -0.134 0.000 1.160 66 I CA 1.310 62.492 61.300 -0.197 0.000 1.445 66 I CB -0.247 37.645 38.000 -0.179 0.000 1.086 66 I HN 0.834 nan 8.210 nan 0.000 0.433 67 I N -0.384 120.121 120.570 -0.109 0.000 2.179 67 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 67 I C 2.325 178.360 176.117 -0.136 0.000 1.088 67 I CA 1.653 62.867 61.300 -0.144 0.000 1.357 67 I CB -0.825 37.046 38.000 -0.214 0.000 1.051 67 I HN 0.267 nan 8.210 nan 0.000 0.409 68 H N -0.070 118.963 119.070 -0.061 0.000 2.352 68 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 68 H C 2.348 177.687 175.328 0.018 0.000 1.097 68 H CA 1.702 57.736 56.048 -0.024 0.000 1.311 68 H CB -0.072 29.668 29.762 -0.036 0.000 1.377 68 H HN 0.070 nan 8.280 nan 0.000 0.504 69 V N 1.040 120.991 119.914 0.061 0.000 2.295 69 V HA -0.267 3.852 4.120 -0.000 0.000 0.246 69 V C 1.857 177.992 176.094 0.068 0.000 1.049 69 V CA 1.859 64.152 62.300 -0.012 0.000 1.024 69 V CB -0.362 31.261 31.823 -0.334 0.000 0.648 69 V HN 0.518 nan 8.190 nan 0.000 0.447 70 N N 0.480 119.192 118.700 0.021 0.000 2.084 70 N HA -0.132 4.607 4.740 -0.000 0.000 0.190 70 N C 2.081 177.627 175.510 0.060 0.000 1.030 70 N CA 1.862 54.944 53.050 0.053 0.000 0.849 70 N CB -0.534 37.958 38.487 0.008 0.000 1.012 70 N HN 0.423 nan 8.380 nan 0.000 0.423 71 S N -0.100 115.633 115.700 0.055 0.000 2.383 71 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 71 S C 1.772 176.457 174.600 0.142 0.000 1.026 71 S CA 0.602 58.845 58.200 0.071 0.000 0.981 71 S CB -0.399 62.835 63.200 0.057 0.000 0.818 71 S HN 0.449 nan 8.310 nan 0.000 0.472 72 Y N 2.216 122.557 120.300 0.068 0.000 2.163 72 Y HA -0.036 4.514 4.550 -0.000 0.000 0.288 72 Y C 1.929 177.861 175.900 0.054 0.000 1.136 72 Y CA 1.219 59.357 58.100 0.063 0.000 1.147 72 Y CB -0.470 38.029 38.460 0.065 0.000 0.987 72 Y HN 0.106 nan 8.280 nan 0.000 0.509 73 L N -1.073 120.228 121.223 0.131 0.000 2.079 73 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 73 L C 2.287 179.178 176.870 0.035 0.000 1.081 73 L CA 1.679 56.560 54.840 0.069 0.000 0.752 73 L CB -0.787 41.378 42.059 0.178 0.000 0.896 73 L HN 0.322 nan 8.230 nan 0.000 0.433 74 Y N 0.753 120.965 120.300 -0.148 0.000 2.114 74 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 74 Y C 2.347 178.087 175.900 -0.267 0.000 1.143 74 Y CA 1.640 59.506 58.100 -0.390 0.000 1.135 74 Y CB -0.784 37.379 38.460 -0.494 0.000 0.980 74 Y HN 0.079 nan 8.280 nan 0.000 0.499 75 G N -0.847 107.826 108.800 -0.212 0.000 2.471 75 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 75 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 75 G C 1.657 176.387 174.900 -0.284 0.000 1.125 75 G CA 0.779 45.722 45.100 -0.261 0.000 0.775 75 G HN 0.597 nan 8.290 nan 0.000 0.548 76 A N 0.118 122.743 122.820 -0.325 0.000 1.984 76 A HA 0.372 4.692 4.320 -0.000 0.000 0.214 76 A C 2.111 179.589 177.584 -0.177 0.000 1.173 76 A CA 0.571 52.435 52.037 -0.289 0.000 0.673 76 A CB -0.049 18.706 19.000 -0.410 0.000 0.830 76 A HN 0.318 nan 8.150 nan 0.000 0.453 77 L N -1.222 119.913 121.223 -0.147 0.000 2.616 77 L HA 0.148 4.488 4.340 -0.000 0.000 0.229 77 L C 1.971 178.801 176.870 -0.067 0.000 1.110 77 L CA 0.215 54.977 54.840 -0.130 0.000 0.884 77 L CB -0.025 41.932 42.059 -0.170 0.000 1.115 77 L HN 0.144 nan 8.230 nan 0.000 0.481 78 K N 1.303 121.616 120.400 -0.145 0.000 2.107 78 K HA -0.233 4.087 4.320 -0.000 0.000 0.211 78 K C 1.256 177.755 176.600 -0.168 0.000 1.049 78 K CA 1.935 58.048 56.287 -0.290 0.000 0.927 78 K CB -0.136 32.067 32.500 -0.496 0.000 0.714 78 K HN 0.208 nan 8.250 nan 0.000 0.452 79 D N -0.241 120.077 120.400 -0.136 0.000 2.360 79 D HA 0.044 4.683 4.640 -0.000 0.000 0.210 79 D C -0.029 176.225 176.300 -0.076 0.000 1.047 79 D CA -0.065 53.880 54.000 -0.091 0.000 0.854 79 D CB 0.096 40.861 40.800 -0.059 0.000 0.936 79 D HN 0.114 nan 8.370 nan 0.000 0.514 80 I N 2.491 122.985 120.570 -0.127 0.000 2.828 80 I HA -0.086 4.084 4.170 -0.000 0.000 0.292 80 I C 0.770 176.775 176.117 -0.187 0.000 1.206 80 I CA 0.667 61.882 61.300 -0.142 0.000 1.420 80 I CB -0.217 37.590 38.000 -0.321 0.000 1.368 80 I HN -0.250 nan 8.210 nan 0.000 0.556 81 R N 4.633 125.133 120.500 -0.000 0.000 2.740 81 R HA 0.749 5.088 4.340 -0.000 0.000 0.282 81 R C -0.126 176.191 176.300 0.028 0.000 0.969 81 R CA -0.835 55.272 56.100 0.011 0.000 0.918 81 R CB 2.273 32.585 30.300 0.019 0.000 1.175 81 R HN 0.788 nan 8.270 nan 0.000 0.464 82 G N 1.259 109.936 108.800 -0.204 0.000 2.687 82 G HA2 0.322 4.282 3.960 -0.000 0.000 0.301 82 G HA3 0.322 4.282 3.960 -0.000 0.000 0.301 82 G C -1.178 173.498 174.900 -0.374 0.000 1.416 82 G CA -0.514 44.132 45.100 -0.757 0.000 1.005 82 G HN 0.287 nan 8.290 nan 0.000 0.509 83 K N 2.932 123.298 120.400 -0.058 0.000 2.248 83 K HA 0.419 4.739 4.320 -0.000 0.000 0.281 83 K C -0.005 176.778 176.600 0.305 0.000 1.054 83 K CA -0.507 55.856 56.287 0.128 0.000 0.903 83 K CB 0.680 33.229 32.500 0.081 0.000 1.077 83 K HN 0.371 nan 8.250 nan 0.000 0.474 84 L N 3.951 125.341 121.223 0.278 0.000 2.417 84 L HA 0.066 4.406 4.340 -0.000 0.000 0.268 84 L C 0.955 177.867 176.870 0.069 0.000 1.158 84 L CA -0.292 54.656 54.840 0.180 0.000 0.819 84 L CB 0.882 43.035 42.059 0.156 0.000 1.112 84 L HN 0.772 nan 8.230 nan 0.000 0.458 85 D N 0.837 121.230 120.400 -0.012 0.000 2.414 85 D HA 0.084 4.723 4.640 -0.000 0.000 0.237 85 D C 0.520 176.798 176.300 -0.036 0.000 0.975 85 D CA 0.925 54.910 54.000 -0.025 0.000 0.917 85 D CB 0.502 41.270 40.800 -0.054 0.000 1.061 85 D HN 0.401 nan 8.370 nan 0.000 0.480 86 K N 0.884 121.238 120.400 -0.077 0.000 2.267 86 K HA 0.209 4.529 4.320 -0.000 0.000 0.236 86 K C -0.250 176.331 176.600 -0.032 0.000 1.030 86 K CA -0.734 55.515 56.287 -0.064 0.000 0.930 86 K CB 1.242 33.681 32.500 -0.103 0.000 1.182 86 K HN -0.100 nan 8.250 nan 0.000 0.474 87 D N 0.207 120.604 120.400 -0.005 0.000 2.382 87 D HA 0.013 4.653 4.640 -0.000 0.000 0.240 87 D C -0.780 175.580 176.300 0.100 0.000 1.146 87 D CA 0.505 54.535 54.000 0.051 0.000 0.897 87 D CB 0.591 41.416 40.800 0.040 0.000 1.197 87 D HN 0.255 nan 8.370 nan 0.000 0.432 88 W N 1.557 122.816 121.300 -0.068 0.000 2.499 88 W HA 0.293 4.953 4.660 -0.001 0.000 0.320 88 W C -1.223 175.245 176.519 -0.084 0.000 1.010 88 W CA -0.898 56.389 57.345 -0.097 0.000 1.267 88 W CB 0.622 30.016 29.460 -0.109 0.000 1.316 88 W HN -0.011 nan 8.180 nan 0.000 0.431 89 S N 2.826 118.671 115.700 0.241 0.000 2.548 89 S HA 0.688 5.157 4.470 -0.000 0.000 0.286 89 S C -1.050 173.539 174.600 -0.018 0.000 1.098 89 S CA -0.633 57.587 58.200 0.033 0.000 0.930 89 S CB 2.327 65.534 63.200 0.013 0.000 1.070 89 S HN 0.213 nan 8.310 nan 0.000 0.480 90 S N 1.106 116.739 115.700 -0.111 0.000 2.614 90 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 90 S C -0.982 173.531 174.600 -0.145 0.000 1.161 90 S CA -0.603 57.497 58.200 -0.166 0.000 0.969 90 S CB -0.112 62.997 63.200 -0.152 0.000 1.059 90 S HN 0.700 nan 8.310 nan 0.000 0.482 91 F N 3.083 122.905 119.950 -0.213 0.000 3.004 91 F HA -0.205 4.321 4.527 -0.000 0.000 0.264 91 F C 1.642 177.260 175.800 -0.303 0.000 0.979 91 F CA 1.345 59.145 58.000 -0.333 0.000 0.896 91 F CB -1.695 36.849 39.000 -0.761 0.000 0.813 91 F HN 1.158 nan 8.300 nan 0.000 0.804 92 G N -1.172 107.596 108.800 -0.053 0.000 2.458 92 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.237 92 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.237 92 G C 0.282 175.171 174.900 -0.017 0.000 1.113 92 G CA -0.044 45.047 45.100 -0.014 0.000 0.655 92 G HN 0.416 nan 8.290 nan 0.000 0.513 93 I N 2.761 123.304 120.570 -0.045 0.000 2.505 93 I HA 0.128 4.298 4.170 -0.000 0.000 0.287 93 I C 0.396 176.505 176.117 -0.014 0.000 1.104 93 I CA -0.471 60.828 61.300 -0.001 0.000 1.387 93 I CB -0.247 37.777 38.000 0.040 0.000 1.404 93 I HN 0.215 nan 8.210 nan 0.000 0.528 94 N N 7.191 125.889 118.700 -0.004 0.000 2.420 94 N HA 0.189 4.929 4.740 -0.000 0.000 0.262 94 N C 1.041 176.534 175.510 -0.029 0.000 1.144 94 N CA -0.143 52.902 53.050 -0.009 0.000 0.952 94 N CB 1.913 40.407 38.487 0.012 0.000 1.081 94 N HN 0.491 nan 8.380 nan 0.000 0.480 95 I N 0.829 121.348 120.570 -0.085 0.000 2.385 95 I HA 0.088 4.258 4.170 -0.000 0.000 0.244 95 I C 1.446 177.551 176.117 -0.020 0.000 1.089 95 I CA 0.457 61.667 61.300 -0.149 0.000 1.410 95 I CB 0.074 37.763 38.000 -0.518 0.000 1.117 95 I HN 0.411 nan 8.210 nan 0.000 0.429 96 G N 0.377 109.224 108.800 0.077 0.000 2.672 96 G HA2 0.560 4.520 3.960 -0.000 0.000 0.292 96 G HA3 0.560 4.520 3.960 -0.000 0.000 0.292 96 G C -1.399 173.575 174.900 0.124 0.000 1.375 96 G CA -0.459 44.724 45.100 0.138 0.000 0.890 96 G HN -0.252 nan 8.290 nan 0.000 0.476 97 K N 0.116 120.576 120.400 0.099 0.000 2.259 97 K HA 0.729 5.048 4.320 -0.000 0.000 0.249 97 K C 1.026 177.667 176.600 0.068 0.000 0.942 97 K CA 0.112 56.442 56.287 0.072 0.000 0.816 97 K CB 1.945 34.476 32.500 0.052 0.000 1.155 97 K HN 0.997 nan 8.250 nan 0.000 0.428 98 A N 2.322 125.170 122.820 0.048 0.000 4.797 98 A HA -0.301 4.019 4.320 -0.000 0.000 0.360 98 A C 1.105 178.715 177.584 0.043 0.000 1.577 98 A CA 2.558 54.616 52.037 0.035 0.000 0.755 98 A CB -1.732 17.284 19.000 0.027 0.000 1.437 98 A HN 0.857 nan 8.150 nan 0.000 0.416 99 G N -0.714 108.113 108.800 0.046 0.000 4.644 99 G HA2 0.473 4.432 3.960 -0.000 0.000 0.307 99 G HA3 0.473 4.432 3.960 -0.000 0.000 0.307 99 G C -0.597 174.343 174.900 0.066 0.000 1.331 99 G CA 0.505 45.637 45.100 0.053 0.000 1.059 99 G HN 0.523 nan 8.290 nan 0.000 0.590 100 D N 0.739 121.191 120.400 0.086 0.000 2.304 100 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 100 D C 0.030 176.396 176.300 0.109 0.000 1.089 100 D CA 0.530 54.585 54.000 0.091 0.000 0.910 100 D CB 1.628 42.488 40.800 0.099 0.000 1.199 100 D HN -0.065 nan 8.370 nan 0.000 0.426 101 T N 2.748 117.352 114.554 0.083 0.000 2.743 101 T HA 0.386 4.736 4.350 -0.000 0.000 0.292 101 T C 0.096 174.842 174.700 0.077 0.000 0.972 101 T CA -0.515 61.627 62.100 0.069 0.000 0.967 101 T CB 0.522 69.415 68.868 0.042 0.000 0.926 101 T HN 0.117 nan 8.240 nan 0.000 0.459 102 I N 2.585 123.215 120.570 0.099 0.000 2.569 102 I HA 0.559 4.729 4.170 -0.000 0.000 0.296 102 I C 0.803 176.999 176.117 0.132 0.000 1.028 102 I CA -0.638 60.752 61.300 0.149 0.000 1.082 102 I CB 1.913 40.084 38.000 0.285 0.000 1.264 102 I HN 0.685 nan 8.210 nan 0.000 0.429 103 G N 3.534 112.361 108.800 0.046 0.000 2.491 103 G HA2 0.490 4.450 3.960 -0.000 0.000 0.327 103 G HA3 0.490 4.450 3.960 -0.000 0.000 0.327 103 G C 0.880 175.586 174.900 -0.323 0.000 1.189 103 G CA -0.518 44.481 45.100 -0.168 0.000 0.956 103 G HN 0.708 nan 8.290 nan 0.000 0.491 104 I N -2.286 117.718 120.570 -0.943 0.000 2.454 104 I HA 0.076 4.245 4.170 -0.000 0.000 0.254 104 I C 1.145 176.905 176.117 -0.596 0.000 1.156 104 I CA 1.294 61.967 61.300 -1.045 0.000 1.433 104 I CB -0.112 36.986 38.000 -1.503 0.000 1.082 104 I HN 0.235 nan 8.210 nan 0.000 0.432 105 F N 1.125 120.967 119.950 -0.180 0.000 2.660 105 F HA 0.221 4.748 4.527 -0.001 0.000 0.302 105 F C 0.943 176.733 175.800 -0.017 0.000 1.103 105 F CA -0.223 57.754 58.000 -0.037 0.000 1.340 105 F CB -0.558 38.497 39.000 0.091 0.000 1.048 105 F HN 0.065 nan 8.300 nan 0.000 0.551 106 D N 1.220 121.665 120.400 0.075 0.000 2.841 106 D HA 0.110 4.749 4.640 -0.000 0.000 0.244 106 D C 0.139 176.443 176.300 0.007 0.000 1.228 106 D CA 0.539 54.568 54.000 0.049 0.000 0.872 106 D CB 0.128 40.954 40.800 0.043 0.000 1.082 106 D HN 0.189 nan 8.370 nan 0.000 0.457 107 L N -0.281 120.957 121.223 0.025 0.000 2.861 107 L HA 0.121 4.461 4.340 -0.000 0.000 0.290 107 L C -0.493 176.360 176.870 -0.028 0.000 1.346 107 L CA -0.442 54.386 54.840 -0.020 0.000 0.779 107 L CB 0.955 42.988 42.059 -0.044 0.000 1.143 107 L HN -0.205 nan 8.230 nan 0.000 0.548 108 V N -0.345 119.557 119.914 -0.020 0.000 3.478 108 V HA -0.196 3.924 4.120 -0.000 0.000 0.490 108 V C 0.166 176.204 176.094 -0.094 0.000 0.682 108 V CA 0.927 63.193 62.300 -0.058 0.000 2.029 108 V CB -0.930 30.843 31.823 -0.083 0.000 2.466 108 V HN 0.640 nan 8.190 nan 0.000 0.504 109 S N 4.912 120.552 115.700 -0.101 0.000 2.513 109 S HA 0.970 5.440 4.470 -0.000 0.000 0.299 109 S C -0.712 173.770 174.600 -0.198 0.000 1.087 109 S CA -0.594 57.503 58.200 -0.171 0.000 1.012 109 S CB 1.604 64.718 63.200 -0.143 0.000 1.044 109 S HN 0.648 nan 8.310 nan 0.000 0.485 110 L N 2.588 123.654 121.223 -0.262 0.000 2.357 110 L HA 0.710 5.050 4.340 -0.000 0.000 0.244 110 L C -0.939 175.858 176.870 -0.122 0.000 1.115 110 L CA -0.870 53.852 54.840 -0.196 0.000 0.919 110 L CB 1.563 43.458 42.059 -0.274 0.000 1.532 110 L HN 0.471 nan 8.230 nan 0.000 0.416 111 K N 0.159 120.548 120.400 -0.018 0.000 2.328 111 K HA 0.946 5.266 4.320 -0.000 0.000 0.246 111 K C -0.740 175.932 176.600 0.121 0.000 0.955 111 K CA -0.588 55.711 56.287 0.021 0.000 0.817 111 K CB 2.199 34.689 32.500 -0.017 0.000 1.208 111 K HN 0.705 nan 8.250 nan 0.000 0.432 112 A N 1.024 123.890 122.820 0.078 0.000 3.502 112 A HA 0.551 4.871 4.320 -0.000 0.000 0.264 112 A C -0.929 176.634 177.584 -0.035 0.000 1.099 112 A CA -0.778 51.273 52.037 0.023 0.000 0.690 112 A CB 0.030 18.998 19.000 -0.053 0.000 1.449 112 A HN 0.540 nan 8.150 nan 0.000 0.700 113 L N 2.184 123.362 121.223 -0.075 0.000 2.769 113 L HA -0.114 4.226 4.340 -0.000 0.000 0.293 113 L C 0.252 177.088 176.870 -0.057 0.000 1.224 113 L CA 0.600 55.398 54.840 -0.069 0.000 0.906 113 L CB -0.087 41.922 42.059 -0.084 0.000 1.193 113 L HN 0.652 nan 8.230 nan 0.000 0.488 114 D N 3.746 124.117 120.400 -0.048 0.000 2.317 114 D HA 0.350 4.990 4.640 -0.000 0.000 0.252 114 D C 0.223 176.495 176.300 -0.048 0.000 1.174 114 D CA 0.271 54.244 54.000 -0.045 0.000 0.866 114 D CB 1.141 41.920 40.800 -0.034 0.000 1.127 114 D HN 0.698 nan 8.370 nan 0.000 0.467 115 G N 3.288 112.054 108.800 -0.057 0.000 3.405 115 G HA2 0.090 4.049 3.960 -0.000 0.000 0.237 115 G HA3 0.090 4.049 3.960 -0.000 0.000 0.237 115 G C -0.609 174.242 174.900 -0.083 0.000 3.921 115 G CA -0.629 44.436 45.100 -0.059 0.000 0.434 115 G HN 0.406 nan 8.290 nan 0.000 0.286 116 V N 1.967 121.827 119.914 -0.090 0.000 2.508 116 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 116 V C 1.053 177.079 176.094 -0.114 0.000 1.041 116 V CA -0.525 61.691 62.300 -0.140 0.000 1.016 116 V CB 1.101 32.848 31.823 -0.127 0.000 0.984 116 V HN 0.511 nan 8.190 nan 0.000 0.478 117 L N 8.247 129.383 121.223 -0.146 0.000 2.490 117 L HA 0.234 4.574 4.340 -0.000 0.000 0.274 117 L C -1.654 175.211 176.870 -0.008 0.000 1.201 117 L CA -0.407 54.402 54.840 -0.052 0.000 0.869 117 L CB -0.251 41.797 42.059 -0.018 0.000 1.123 117 L HN 0.515 nan 8.230 nan 0.000 0.484 118 P HA 0.032 nan 4.420 nan 0.000 0.272 118 P C 0.232 177.541 177.300 0.014 0.000 1.248 118 P CA -0.408 62.700 63.100 0.013 0.000 0.799 118 P CB 0.454 32.169 31.700 0.025 0.000 0.997 119 D N -0.021 120.429 120.400 0.083 0.000 2.204 119 D HA -0.246 4.394 4.640 -0.000 0.000 0.189 119 D C 1.752 178.167 176.300 0.192 0.000 1.006 119 D CA 2.411 56.555 54.000 0.240 0.000 0.855 119 D CB -0.958 39.972 40.800 0.217 0.000 0.946 119 D HN 0.626 nan 8.370 nan 0.000 0.448 120 G N -0.378 108.487 108.800 0.109 0.000 4.430 120 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.332 120 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.332 120 G C 0.178 175.133 174.900 0.091 0.000 1.338 120 G CA 1.827 46.978 45.100 0.085 0.000 1.024 120 G HN 1.029 nan 8.290 nan 0.000 0.750 121 V N -3.144 116.837 119.914 0.113 0.000 2.777 121 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 121 V C -0.288 175.850 176.094 0.073 0.000 1.112 121 V CA 0.368 62.715 62.300 0.080 0.000 0.917 121 V CB 1.285 33.143 31.823 0.058 0.000 1.018 121 V HN 1.858 nan 8.190 nan 0.000 0.426 122 S N 2.094 117.794 115.700 0.000 0.000 2.625 122 S HA 0.825 5.295 4.470 -0.000 0.000 0.271 122 S C -2.507 172.048 174.600 -0.075 0.000 1.161 122 S CA -0.103 58.033 58.200 -0.107 0.000 0.820 122 S CB 2.217 65.195 63.200 -0.370 0.000 1.137 122 S HN 1.437 nan 8.310 nan 0.000 0.470 123 D N 0.693 121.036 120.400 -0.094 0.000 2.937 123 D HA 0.433 5.072 4.640 -0.000 0.000 0.215 123 D C 0.198 176.433 176.300 -0.109 0.000 1.274 123 D CA -0.458 53.498 54.000 -0.074 0.000 0.869 123 D CB 1.156 41.946 40.800 -0.017 0.000 1.675 123 D HN 0.565 nan 8.370 nan 0.000 0.538 124 A N 1.691 124.451 122.820 -0.100 0.000 2.167 124 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 124 A C 1.886 179.416 177.584 -0.090 0.000 1.151 124 A CA 1.222 53.200 52.037 -0.098 0.000 0.735 124 A CB -0.506 18.447 19.000 -0.078 0.000 0.802 124 A HN 0.688 nan 8.150 nan 0.000 0.467 125 S N -0.047 115.603 115.700 -0.085 0.000 2.440 125 S HA -0.091 4.379 4.470 -0.000 0.000 0.240 125 S C 1.112 175.644 174.600 -0.113 0.000 1.014 125 S CA 0.318 58.470 58.200 -0.080 0.000 0.980 125 S CB -0.342 62.821 63.200 -0.062 0.000 0.775 125 S HN 0.454 nan 8.310 nan 0.000 0.499 126 R N 1.868 122.264 120.500 -0.174 0.000 2.442 126 R HA 0.249 4.588 4.340 -0.000 0.000 0.291 126 R C 1.123 177.344 176.300 -0.131 0.000 1.069 126 R CA 0.316 56.278 56.100 -0.229 0.000 1.022 126 R CB 0.802 30.860 30.300 -0.404 0.000 0.976 126 R HN 0.453 nan 8.270 nan 0.000 0.443 127 T N -0.039 114.460 114.554 -0.091 0.000 5.079 127 T HA 0.021 4.371 4.350 -0.000 0.000 0.289 127 T C 0.907 175.592 174.700 -0.024 0.000 0.923 127 T CA 0.555 62.631 62.100 -0.040 0.000 1.458 127 T CB 0.222 69.083 68.868 -0.013 0.000 1.841 127 T HN 0.479 nan 8.240 nan 0.000 0.357 128 S N 0.635 116.337 115.700 0.004 0.000 2.651 128 S HA 0.524 4.994 4.470 -0.000 0.000 0.246 128 S C 0.359 174.977 174.600 0.031 0.000 1.039 128 S CA -0.238 57.971 58.200 0.015 0.000 1.013 128 S CB 0.175 63.385 63.200 0.018 0.000 0.861 128 S HN 0.764 nan 8.310 nan 0.000 0.485 129 A N 1.685 124.526 122.820 0.036 0.000 3.046 129 A HA 0.191 4.511 4.320 -0.000 0.000 0.259 129 A C 0.713 178.242 177.584 -0.091 0.000 1.843 129 A CA -0.111 51.959 52.037 0.055 0.000 1.451 129 A CB -0.292 18.854 19.000 0.242 0.000 1.025 129 A HN 0.293 nan 8.150 nan 0.000 0.625 130 D N 0.295 120.691 120.400 -0.006 0.000 2.435 130 D HA -0.095 4.545 4.640 -0.000 0.000 0.257 130 D C 1.167 177.498 176.300 0.052 0.000 1.290 130 D CA 0.852 54.865 54.000 0.022 0.000 0.994 130 D CB -0.605 40.198 40.800 0.006 0.000 1.014 130 D HN 0.559 nan 8.370 nan 0.000 0.378 131 D N 0.109 120.563 120.400 0.090 0.000 2.401 131 D HA -0.178 4.462 4.640 -0.000 0.000 0.217 131 D C 1.610 178.015 176.300 0.174 0.000 0.978 131 D CA 1.042 55.154 54.000 0.186 0.000 0.951 131 D CB 0.222 41.114 40.800 0.154 0.000 0.879 131 D HN -0.079 nan 8.370 nan 0.000 0.497 132 K N -0.921 119.563 120.400 0.141 0.000 2.005 132 K HA 0.033 4.353 4.320 -0.000 0.000 0.206 132 K C 1.310 178.107 176.600 0.328 0.000 1.044 132 K CA 1.562 57.975 56.287 0.210 0.000 0.942 132 K CB -0.017 32.648 32.500 0.275 0.000 0.727 132 K HN 0.457 nan 8.250 nan 0.000 0.439 133 W N -2.721 118.681 121.300 0.170 0.000 2.350 133 W HA 0.167 4.827 4.660 -0.000 0.000 0.175 133 W C 1.012 177.699 176.519 0.279 0.000 0.875 133 W CA -0.266 57.195 57.345 0.193 0.000 1.094 133 W CB -0.331 29.211 29.460 0.138 0.000 0.715 133 W HN -0.042 nan 8.180 nan 0.000 0.706 134 L N 2.523 123.451 121.223 -0.490 0.000 2.027 134 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 134 L C -0.461 176.520 176.870 0.185 0.000 1.074 134 L CA 2.087 56.668 54.840 -0.432 0.000 0.745 134 L CB -1.289 40.354 42.059 -0.693 0.000 0.898 134 L HN -0.269 nan 8.230 nan 0.000 0.433 135 P HA -0.170 nan 4.420 nan 0.000 0.219 135 P C 1.800 179.340 177.300 0.400 0.000 1.150 135 P CA 1.183 64.504 63.100 0.368 0.000 0.814 135 P CB 0.047 31.886 31.700 0.231 0.000 0.787 136 L N -2.117 119.412 121.223 0.509 0.000 2.083 136 L HA -0.196 4.143 4.340 -0.000 0.000 0.209 136 L C 2.448 179.586 176.870 0.447 0.000 1.083 136 L CA 1.535 56.688 54.840 0.522 0.000 0.752 136 L CB -0.671 41.667 42.059 0.467 0.000 0.899 136 L HN -0.110 nan 8.230 nan 0.000 0.433 137 Y N 0.090 120.599 120.300 0.348 0.000 2.145 137 Y HA -0.264 4.285 4.550 -0.001 0.000 0.286 137 Y C 2.213 178.313 175.900 0.334 0.000 1.145 137 Y CA 1.927 60.226 58.100 0.332 0.000 1.148 137 Y CB -0.110 38.586 38.460 0.393 0.000 0.981 137 Y HN 0.115 nan 8.280 nan 0.000 0.507 138 L N -0.714 120.805 121.223 0.494 0.000 2.376 138 L HA -0.181 4.159 4.340 -0.000 0.000 0.219 138 L C 1.908 179.079 176.870 0.502 0.000 1.133 138 L CA 0.704 55.827 54.840 0.471 0.000 0.816 138 L CB -0.330 41.928 42.059 0.331 0.000 0.933 138 L HN 0.291 nan 8.230 nan 0.000 0.449 139 L N -1.224 120.233 121.223 0.390 0.000 2.298 139 L HA 0.101 4.441 4.340 -0.000 0.000 0.209 139 L C 2.482 179.543 176.870 0.320 0.000 1.084 139 L CA 0.710 55.743 54.840 0.322 0.000 0.816 139 L CB -0.572 41.620 42.059 0.222 0.000 0.967 139 L HN 0.206 nan 8.230 nan 0.000 0.460 140 G N -0.192 108.761 108.800 0.256 0.000 2.572 140 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.216 140 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.216 140 G C 1.447 176.387 174.900 0.067 0.000 1.133 140 G CA 0.078 45.273 45.100 0.158 0.000 0.791 140 G HN 0.215 nan 8.290 nan 0.000 0.538 141 L N -0.504 120.759 121.223 0.067 0.000 2.599 141 L HA 0.169 4.509 4.340 -0.000 0.000 0.230 141 L C 2.170 179.122 176.870 0.137 0.000 1.141 141 L CA -0.101 54.646 54.840 -0.156 0.000 0.877 141 L CB -0.193 41.638 42.059 -0.381 0.000 1.009 141 L HN 0.273 nan 8.230 nan 0.000 0.447 142 Y N 0.889 121.357 120.300 0.280 0.000 2.200 142 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 142 Y C 2.810 178.823 175.900 0.188 0.000 1.137 142 Y CA 1.595 59.899 58.100 0.341 0.000 1.163 142 Y CB -0.035 38.615 38.460 0.316 0.000 0.988 142 Y HN 0.029 nan 8.280 nan 0.000 0.518 143 R N -0.376 120.247 120.500 0.205 0.000 2.066 143 R HA -0.114 4.225 4.340 -0.000 0.000 0.232 143 R C 1.992 178.307 176.300 0.026 0.000 1.131 143 R CA 1.811 57.966 56.100 0.093 0.000 0.955 143 R CB -0.477 29.907 30.300 0.139 0.000 0.851 143 R HN 0.331 nan 8.270 nan 0.000 0.432 144 V N 0.298 120.203 119.914 -0.014 0.000 2.261 144 V HA -0.105 4.014 4.120 -0.000 0.000 0.246 144 V C 1.636 177.804 176.094 0.123 0.000 1.047 144 V CA 1.754 64.046 62.300 -0.014 0.000 1.015 144 V CB -0.795 30.872 31.823 -0.260 0.000 0.642 144 V HN 0.520 nan 8.190 nan 0.000 0.446 145 G N 0.073 108.965 108.800 0.153 0.000 3.209 145 G HA2 0.358 4.318 3.960 -0.000 0.000 0.274 145 G HA3 0.358 4.318 3.960 -0.000 0.000 0.274 145 G C 0.796 175.725 174.900 0.049 0.000 0.850 145 G CA -0.029 45.211 45.100 0.233 0.000 1.907 145 G HN 0.282 nan 8.290 nan 0.000 0.591 146 R N 0.560 121.080 120.500 0.034 0.000 3.054 146 R HA -0.005 4.334 4.340 -0.000 0.000 0.112 146 R C 0.296 176.604 176.300 0.014 0.000 0.821 146 R CA 0.387 56.474 56.100 -0.022 0.000 2.011 146 R CB -0.197 30.044 30.300 -0.097 0.000 1.632 146 R HN 0.325 nan 8.270 nan 0.000 0.493 147 T N 1.113 115.701 114.554 0.056 0.000 2.901 147 T HA 0.157 4.506 4.350 -0.000 0.000 0.301 147 T C 0.622 175.379 174.700 0.095 0.000 1.012 147 T CA 0.164 62.300 62.100 0.060 0.000 1.135 147 T CB 1.495 70.393 68.868 0.050 0.000 0.936 147 T HN 0.220 nan 8.240 nan 0.000 0.539 148 Q N 2.966 122.799 119.800 0.055 0.000 2.165 148 Q HA 0.234 4.574 4.340 -0.000 0.000 0.197 148 Q C 0.977 177.020 176.000 0.072 0.000 0.952 148 Q CA 0.960 56.801 55.803 0.063 0.000 0.848 148 Q CB -0.114 28.639 28.738 0.024 0.000 0.931 148 Q HN 0.859 nan 8.270 nan 0.000 0.470 149 M N 0.548 120.156 119.600 0.012 0.000 2.243 149 M HA 0.295 4.775 4.480 -0.000 0.000 0.341 149 M C -2.044 174.152 176.300 -0.173 0.000 1.130 149 M CA -1.792 53.481 55.300 -0.044 0.000 1.162 149 M CB -0.102 32.466 32.600 -0.053 0.000 1.497 149 M HN -0.253 nan 8.290 nan 0.000 0.456 150 P HA 0.042 nan 4.420 nan 0.000 0.262 150 P C -0.572 176.346 177.300 -0.638 0.000 1.455 150 P CA 0.712 63.376 63.100 -0.727 0.000 1.217 150 P CB -0.083 31.403 31.700 -0.357 0.000 1.625 151 E N 1.259 121.046 120.200 -0.687 0.000 2.606 151 E HA -0.016 4.334 4.350 -0.000 0.000 0.224 151 E C 0.685 177.141 176.600 -0.240 0.000 0.930 151 E CA 0.010 56.211 56.400 -0.333 0.000 1.125 151 E CB 0.190 29.795 29.700 -0.158 0.000 1.123 151 E HN 0.352 nan 8.360 nan 0.000 0.522 152 Y N -0.447 119.854 120.300 0.002 0.000 2.421 152 Y HA 0.096 4.645 4.550 -0.001 0.000 0.292 152 Y C 1.529 177.422 175.900 -0.011 0.000 1.136 152 Y CA 0.242 58.346 58.100 0.007 0.000 1.255 152 Y CB -0.296 38.192 38.460 0.046 0.000 0.991 152 Y HN -0.137 nan 8.280 nan 0.000 0.552 153 R N 1.146 121.656 120.500 0.017 0.000 2.363 153 R HA 0.127 4.467 4.340 -0.000 0.000 0.236 153 R C 0.415 176.691 176.300 -0.039 0.000 0.966 153 R CA 0.206 56.320 56.100 0.024 0.000 1.100 153 R CB 0.048 30.351 30.300 0.006 0.000 1.125 153 R HN 0.439 nan 8.270 nan 0.000 0.514 154 K N -0.867 119.506 120.400 -0.045 0.000 2.574 154 K HA 0.180 4.500 4.320 -0.000 0.000 0.215 154 K C 1.280 177.867 176.600 -0.020 0.000 1.485 154 K CA 0.077 56.339 56.287 -0.041 0.000 1.006 154 K CB 0.870 33.337 32.500 -0.055 0.000 1.254 154 K HN -0.019 nan 8.250 nan 0.000 0.580 155 K N 1.081 121.476 120.400 -0.007 0.000 2.128 155 K HA 0.187 4.507 4.320 -0.000 0.000 0.202 155 K C 2.055 178.644 176.600 -0.018 0.000 1.050 155 K CA 0.332 56.619 56.287 0.001 0.000 0.966 155 K CB 0.191 32.701 32.500 0.017 0.000 0.759 155 K HN -0.084 nan 8.250 nan 0.000 0.454 156 L N 1.030 122.243 121.223 -0.018 0.000 2.141 156 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 156 L C 2.041 178.891 176.870 -0.032 0.000 1.094 156 L CA 0.817 55.628 54.840 -0.048 0.000 0.763 156 L CB 0.027 42.074 42.059 -0.018 0.000 0.908 156 L HN 0.213 nan 8.230 nan 0.000 0.437 157 M N -1.264 118.313 119.600 -0.038 0.000 2.319 157 M HA -0.159 4.321 4.480 -0.000 0.000 0.265 157 M C 1.720 178.006 176.300 -0.024 0.000 1.068 157 M CA 1.199 56.470 55.300 -0.049 0.000 1.118 157 M CB -1.226 31.340 32.600 -0.057 0.000 1.395 157 M HN 0.241 nan 8.290 nan 0.000 0.435 158 D N 0.628 121.019 120.400 -0.015 0.000 2.178 158 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 158 D C 1.531 177.830 176.300 -0.001 0.000 0.974 158 D CA 1.069 55.064 54.000 -0.009 0.000 0.841 158 D CB -0.170 40.634 40.800 0.006 0.000 0.953 158 D HN 0.350 nan 8.370 nan 0.000 0.478 159 G N -0.192 108.618 108.800 0.016 0.000 3.392 159 G HA2 0.246 4.205 3.960 -0.000 0.000 0.247 159 G HA3 0.246 4.205 3.960 -0.000 0.000 0.247 159 G C 0.673 175.646 174.900 0.121 0.000 1.161 159 G CA -0.047 45.091 45.100 0.063 0.000 1.739 159 G HN 0.354 nan 8.290 nan 0.000 0.619 160 L N -1.653 119.606 121.223 0.059 0.000 3.066 160 L HA 0.094 4.434 4.340 -0.000 0.000 0.272 160 L C 2.465 179.339 176.870 0.006 0.000 1.101 160 L CA 0.346 55.218 54.840 0.055 0.000 1.022 160 L CB 0.181 42.268 42.059 0.048 0.000 1.600 160 L HN 0.131 nan 8.230 nan 0.000 0.559 161 T N -0.086 114.451 114.554 -0.028 0.000 2.851 161 T HA -0.050 4.299 4.350 -0.000 0.000 0.262 161 T C 1.295 175.935 174.700 -0.100 0.000 1.043 161 T CA 1.685 63.747 62.100 -0.064 0.000 1.140 161 T CB -0.152 68.665 68.868 -0.085 0.000 0.872 161 T HN 0.244 nan 8.240 nan 0.000 0.446 162 N N 0.523 119.139 118.700 -0.139 0.000 2.373 162 N HA 0.102 4.841 4.740 -0.000 0.000 0.181 162 N C 1.728 177.212 175.510 -0.043 0.000 1.082 162 N CA 0.074 53.005 53.050 -0.197 0.000 0.885 162 N CB -0.034 38.196 38.487 -0.429 0.000 0.977 162 N HN 0.210 nan 8.380 nan 0.000 0.462 163 Q N -0.000 119.821 119.800 0.036 0.000 2.096 163 Q HA 0.122 4.462 4.340 -0.000 0.000 0.197 163 Q C 0.450 176.509 176.000 0.099 0.000 0.964 163 Q CA 1.015 56.903 55.803 0.141 0.000 0.838 163 Q CB 0.074 28.934 28.738 0.203 0.000 0.906 163 Q HN 0.359 nan 8.270 nan 0.000 0.444 164 C N 1.237 120.552 119.300 0.024 0.000 2.319 164 C HA 0.267 4.727 4.460 -0.000 0.000 0.350 164 C C 1.228 176.219 174.990 0.001 0.000 1.326 164 C CA -0.542 58.471 59.018 -0.008 0.000 1.737 164 C CB -1.107 26.610 27.740 -0.039 0.000 1.988 164 C HN 0.394 nan 8.230 nan 0.000 0.582 165 K N 0.623 121.030 120.400 0.012 0.000 2.288 165 K HA 0.015 4.335 4.320 -0.000 0.000 0.201 165 K C 1.756 178.369 176.600 0.021 0.000 1.048 165 K CA 0.993 57.281 56.287 0.003 0.000 0.956 165 K CB 0.058 32.550 32.500 -0.012 0.000 0.746 165 K HN 0.490 nan 8.250 nan 0.000 0.461 166 M N -0.333 119.297 119.600 0.050 0.000 2.940 166 M HA 0.212 4.691 4.480 -0.000 0.000 0.248 166 M C 1.688 178.027 176.300 0.065 0.000 1.379 166 M CA 0.783 56.123 55.300 0.068 0.000 1.262 166 M CB -0.342 32.325 32.600 0.111 0.000 1.201 166 M HN 0.012 nan 8.290 nan 0.000 0.553 167 I N -2.002 118.612 120.570 0.073 0.000 4.092 167 I HA 0.489 4.659 4.170 -0.000 0.000 0.245 167 I C -0.189 175.907 176.117 -0.034 0.000 1.044 167 I CA -1.046 60.276 61.300 0.037 0.000 1.433 167 I CB 0.229 38.280 38.000 0.086 0.000 1.312 167 I HN -0.051 nan 8.210 nan 0.000 0.417 168 N N 0.655 119.309 118.700 -0.078 0.000 2.290 168 N HA 0.224 4.964 4.740 -0.000 0.000 0.269 168 N C -1.052 174.329 175.510 -0.216 0.000 1.295 168 N CA -0.247 52.729 53.050 -0.122 0.000 0.932 168 N CB 0.039 38.461 38.487 -0.109 0.000 1.128 168 N HN 0.517 nan 8.380 nan 0.000 0.532 169 E N 0.235 120.321 120.200 -0.191 0.000 2.158 169 E HA 0.387 4.736 4.350 -0.000 0.000 0.271 169 E C -0.888 175.553 176.600 -0.265 0.000 0.911 169 E CA -0.445 55.840 56.400 -0.191 0.000 0.767 169 E CB 1.477 31.138 29.700 -0.066 0.000 1.120 169 E HN 0.325 nan 8.360 nan 0.000 0.405 170 Q N 2.036 121.618 119.800 -0.364 0.000 2.320 170 Q HA 0.380 4.719 4.340 -0.000 0.000 0.272 170 Q C -1.631 174.202 176.000 -0.278 0.000 1.023 170 Q CA -0.777 54.763 55.803 -0.439 0.000 0.855 170 Q CB 1.916 30.306 28.738 -0.580 0.000 1.367 170 Q HN 0.540 nan 8.270 nan 0.000 0.406 171 F N -0.684 119.172 119.950 -0.156 0.000 2.518 171 F HA 0.578 5.105 4.527 -0.001 0.000 0.323 171 F C 0.379 176.157 175.800 -0.036 0.000 1.129 171 F CA -0.705 57.271 58.000 -0.040 0.000 0.920 171 F CB 1.249 40.300 39.000 0.084 0.000 1.160 171 F HN 0.495 nan 8.300 nan 0.000 0.440 172 E N 1.748 122.015 120.200 0.111 0.000 2.065 172 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 172 E C -1.907 174.794 176.600 0.168 0.000 0.960 172 E CA -0.200 56.213 56.400 0.022 0.000 0.824 172 E CB -0.722 28.926 29.700 -0.086 0.000 0.793 172 E HN 0.421 nan 8.360 nan 0.000 0.459 173 P HA 0.014 nan 4.420 nan 0.000 0.271 173 P C -0.318 177.133 177.300 0.252 0.000 1.216 173 P CA 0.379 63.652 63.100 0.288 0.000 0.776 173 P CB 0.588 32.564 31.700 0.460 0.000 0.881 174 L N 1.907 123.225 121.223 0.158 0.000 2.470 174 L HA 0.091 4.431 4.340 -0.000 0.000 0.243 174 L C 1.940 178.869 176.870 0.097 0.000 1.227 174 L CA -0.442 54.475 54.840 0.129 0.000 0.824 174 L CB -0.001 42.100 42.059 0.070 0.000 1.175 174 L HN 0.171 nan 8.230 nan 0.000 0.503 175 V N -0.220 119.736 119.914 0.070 0.000 2.273 175 V HA -0.083 4.036 4.120 -0.000 0.000 0.242 175 V C -0.703 175.385 176.094 -0.011 0.000 1.035 175 V CA 1.412 63.734 62.300 0.037 0.000 1.013 175 V CB -1.734 30.112 31.823 0.038 0.000 0.652 175 V HN 0.789 nan 8.190 nan 0.000 0.452 176 P HA 0.022 nan 4.420 nan 0.000 0.204 176 P C 1.292 178.533 177.300 -0.099 0.000 1.214 176 P CA 0.839 63.909 63.100 -0.050 0.000 0.902 176 P CB -0.006 31.678 31.700 -0.027 0.000 0.733 177 E N -0.480 119.670 120.200 -0.084 0.000 2.481 177 E HA 0.087 4.437 4.350 -0.000 0.000 0.195 177 E C 1.115 177.628 176.600 -0.145 0.000 1.047 177 E CA 0.183 56.515 56.400 -0.113 0.000 0.867 177 E CB -0.493 29.158 29.700 -0.081 0.000 0.858 177 E HN 0.218 nan 8.360 nan 0.000 0.513 178 G N 1.216 109.948 108.800 -0.112 0.000 3.401 178 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.251 178 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.251 178 G C 0.665 175.438 174.900 -0.212 0.000 0.960 178 G CA -0.182 44.850 45.100 -0.112 0.000 1.900 178 G HN 0.039 nan 8.290 nan 0.000 0.645 179 R N -0.656 119.579 120.500 -0.440 0.000 2.650 179 R HA 0.043 4.383 4.340 -0.000 0.000 0.212 179 R C 0.752 176.383 176.300 -1.115 0.000 0.904 179 R CA -0.099 55.514 56.100 -0.811 0.000 1.021 179 R CB 0.416 30.413 30.300 -0.505 0.000 1.519 179 R HN 0.200 nan 8.270 nan 0.000 0.639 180 D N 1.639 121.654 120.400 -0.641 0.000 2.350 180 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 180 D C 1.759 177.742 176.300 -0.529 0.000 0.968 180 D CA 0.999 54.701 54.000 -0.496 0.000 0.894 180 D CB 0.086 40.712 40.800 -0.289 0.000 0.909 180 D HN 0.503 nan 8.370 nan 0.000 0.520 181 I N -1.496 118.688 120.570 -0.643 0.000 2.315 181 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 181 I C 1.868 177.540 176.117 -0.741 0.000 1.117 181 I CA 1.074 62.099 61.300 -0.460 0.000 1.404 181 I CB -0.685 37.176 38.000 -0.232 0.000 1.071 181 I HN -0.147 nan 8.210 nan 0.000 0.419 182 F N 0.340 119.748 119.950 -0.904 0.000 2.727 182 F HA 0.370 4.897 4.527 -0.001 0.000 0.302 182 F C 1.359 176.649 175.800 -0.851 0.000 1.097 182 F CA -0.524 56.453 58.000 -1.705 0.000 1.330 182 F CB -1.173 36.849 39.000 -1.630 0.000 1.084 182 F HN -0.100 nan 8.300 nan 0.000 0.578 183 D N 1.384 121.469 120.400 -0.525 0.000 2.117 183 D HA -0.116 4.523 4.640 -0.000 0.000 0.198 183 D C 2.452 178.681 176.300 -0.118 0.000 0.982 183 D CA 1.235 55.092 54.000 -0.237 0.000 0.828 183 D CB -0.319 40.326 40.800 -0.259 0.000 0.967 183 D HN 0.257 nan 8.370 nan 0.000 0.464 184 V N 0.459 120.295 119.914 -0.131 0.000 2.548 184 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 184 V C 1.949 178.159 176.094 0.193 0.000 1.055 184 V CA 0.753 63.071 62.300 0.030 0.000 1.065 184 V CB -0.482 31.366 31.823 0.041 0.000 0.681 184 V HN 0.237 nan 8.190 nan 0.000 0.462 185 W N 0.999 122.293 121.300 -0.010 0.000 2.305 185 W HA -0.170 4.491 4.660 0.000 0.000 0.308 185 W C 2.398 179.007 176.519 0.150 0.000 1.226 185 W CA 1.320 58.615 57.345 -0.084 0.000 1.253 185 W CB -1.715 27.495 29.460 -0.417 0.000 1.146 185 W HN 0.358 nan 8.180 nan 0.000 0.507 186 G N 0.045 109.119 108.800 0.457 0.000 3.028 186 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.205 186 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.205 186 G C 1.064 176.141 174.900 0.294 0.000 1.182 186 G CA 0.364 45.725 45.100 0.435 0.000 0.860 186 G HN 0.287 nan 8.290 nan 0.000 0.507 187 N N -0.263 118.590 118.700 0.256 0.000 2.193 187 N HA 0.007 4.747 4.740 -0.000 0.000 0.210 187 N C -0.412 175.204 175.510 0.176 0.000 1.215 187 N CA -0.184 52.975 53.050 0.182 0.000 0.901 187 N CB 0.986 39.549 38.487 0.128 0.000 1.060 187 N HN 0.277 nan 8.380 nan 0.000 0.508 188 D N 1.917 122.447 120.400 0.216 0.000 2.393 188 D HA 0.065 4.705 4.640 -0.000 0.000 0.232 188 D C 1.007 177.437 176.300 0.217 0.000 1.192 188 D CA -0.053 54.057 54.000 0.184 0.000 0.882 188 D CB 0.962 41.856 40.800 0.156 0.000 1.038 188 D HN 0.086 nan 8.370 nan 0.000 0.499 189 S N 3.569 119.369 115.700 0.166 0.000 2.442 189 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 189 S C 1.378 176.070 174.600 0.154 0.000 1.007 189 S CA 0.475 58.770 58.200 0.158 0.000 0.965 189 S CB 0.022 63.301 63.200 0.133 0.000 0.773 189 S HN 0.469 nan 8.310 nan 0.000 0.504 190 N N 1.057 119.852 118.700 0.158 0.000 2.171 190 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 190 N C 1.457 177.054 175.510 0.145 0.000 1.021 190 N CA 1.492 54.626 53.050 0.139 0.000 0.854 190 N CB -0.697 37.860 38.487 0.115 0.000 0.994 190 N HN 0.613 nan 8.380 nan 0.000 0.426 191 Y N 2.471 122.804 120.300 0.055 0.000 2.128 191 Y HA -0.238 4.312 4.550 -0.000 0.000 0.284 191 Y C 2.609 178.541 175.900 0.054 0.000 1.154 191 Y CA 2.366 60.496 58.100 0.050 0.000 1.149 191 Y CB -0.904 37.591 38.460 0.058 0.000 0.976 191 Y HN 0.167 nan 8.280 nan 0.000 0.505 192 T N -1.895 112.655 114.554 -0.006 0.000 2.803 192 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 192 T C 1.777 176.319 174.700 -0.264 0.000 1.052 192 T CA 1.736 63.745 62.100 -0.152 0.000 1.136 192 T CB -0.402 68.523 68.868 0.095 0.000 0.864 192 T HN 0.370 nan 8.240 nan 0.000 0.467 193 K N 0.487 120.822 120.400 -0.109 0.000 2.148 193 K HA 0.162 4.482 4.320 -0.000 0.000 0.204 193 K C 2.206 178.779 176.600 -0.045 0.000 1.050 193 K CA 1.087 57.349 56.287 -0.042 0.000 0.942 193 K CB -0.285 32.315 32.500 0.168 0.000 0.724 193 K HN 0.415 nan 8.250 nan 0.000 0.446 194 I N 0.400 120.929 120.570 -0.067 0.000 2.252 194 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 194 I C 2.113 178.101 176.117 -0.215 0.000 1.102 194 I CA 0.909 62.198 61.300 -0.019 0.000 1.385 194 I CB -0.127 37.915 38.000 0.071 0.000 1.064 194 I HN -0.100 nan 8.210 nan 0.000 0.414 195 V N 0.969 120.632 119.914 -0.419 0.000 2.343 195 V HA -0.269 3.850 4.120 -0.000 0.000 0.247 195 V C 2.664 178.487 176.094 -0.450 0.000 1.051 195 V CA 1.968 63.976 62.300 -0.487 0.000 1.036 195 V CB -1.003 30.320 31.823 -0.834 0.000 0.654 195 V HN 0.483 nan 8.190 nan 0.000 0.451 196 A N -0.094 122.372 122.820 -0.591 0.000 1.930 196 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 196 A C 2.415 179.583 177.584 -0.693 0.000 1.175 196 A CA 1.871 53.378 52.037 -0.883 0.000 0.627 196 A CB -0.684 17.425 19.000 -1.484 0.000 0.815 196 A HN 0.540 nan 8.150 nan 0.000 0.443 197 A N -0.404 122.245 122.820 -0.284 0.000 1.858 197 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 197 A C 2.221 179.721 177.584 -0.141 0.000 1.190 197 A CA 1.755 53.783 52.037 -0.015 0.000 0.617 197 A CB -1.084 17.928 19.000 0.019 0.000 0.827 197 A HN 0.379 nan 8.150 nan 0.000 0.443 198 V N 0.526 120.313 119.914 -0.211 0.000 2.252 198 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 198 V C 2.347 178.523 176.094 0.137 0.000 1.056 198 V CA 2.728 64.963 62.300 -0.108 0.000 1.022 198 V CB -0.925 30.864 31.823 -0.057 0.000 0.641 198 V HN 0.727 nan 8.190 nan 0.000 0.445 199 D N -0.921 119.509 120.400 0.050 0.000 2.084 199 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 199 D C 2.206 178.620 176.300 0.190 0.000 0.990 199 D CA 1.890 55.979 54.000 0.149 0.000 0.826 199 D CB -0.173 40.674 40.800 0.078 0.000 0.971 199 D HN 0.350 nan 8.370 nan 0.000 0.453 200 M N -0.817 118.774 119.600 -0.014 0.000 2.108 200 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 200 M C 1.842 178.334 176.300 0.320 0.000 1.066 200 M CA 1.300 56.686 55.300 0.143 0.000 1.107 200 M CB -0.213 32.384 32.600 -0.004 0.000 1.356 200 M HN 0.176 nan 8.290 nan 0.000 0.406 201 F N 0.275 120.276 119.950 0.083 0.000 2.102 201 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 201 F C 1.377 177.193 175.800 0.027 0.000 1.105 201 F CA 1.866 59.899 58.000 0.056 0.000 1.239 201 F CB -0.378 38.425 39.000 -0.329 0.000 0.991 201 F HN 0.086 nan 8.300 nan 0.000 0.474 202 F N -1.485 118.662 119.950 0.329 0.000 2.710 202 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 202 F C 2.532 178.396 175.800 0.106 0.000 1.137 202 F CA 0.771 58.895 58.000 0.206 0.000 1.444 202 F CB -0.568 38.585 39.000 0.256 0.000 1.111 202 F HN 0.142 nan 8.300 nan 0.000 0.580 203 H N -0.087 119.086 119.070 0.170 0.000 2.462 203 H HA -0.132 4.423 4.556 -0.000 0.000 0.292 203 H C 2.092 177.351 175.328 -0.114 0.000 1.049 203 H CA 1.419 57.504 56.048 0.062 0.000 1.334 203 H CB 0.167 29.992 29.762 0.106 0.000 1.404 203 H HN 0.313 nan 8.280 nan 0.000 0.544 204 M N 0.244 119.686 119.600 -0.263 0.000 2.115 204 M HA -0.021 4.459 4.480 -0.000 0.000 0.261 204 M C 0.131 175.984 176.300 -0.745 0.000 1.079 204 M CA 1.489 56.344 55.300 -0.742 0.000 1.143 204 M CB -0.215 31.604 32.600 -1.301 0.000 1.332 204 M HN 0.034 nan 8.290 nan 0.000 0.421 205 F N 2.299 122.012 119.950 -0.395 0.000 2.640 205 F HA 0.246 4.773 4.527 -0.001 0.000 0.354 205 F C 1.375 177.176 175.800 0.002 0.000 1.213 205 F CA -0.435 57.417 58.000 -0.247 0.000 1.314 205 F CB -0.608 38.147 39.000 -0.409 0.000 1.679 205 F HN 0.260 nan 8.300 nan 0.000 0.622 206 K N 0.013 120.438 120.400 0.042 0.000 2.362 206 K HA -0.147 4.172 4.320 -0.000 0.000 0.200 206 K C 1.350 178.015 176.600 0.107 0.000 1.046 206 K CA 1.209 57.535 56.287 0.065 0.000 0.952 206 K CB 0.077 32.538 32.500 -0.065 0.000 0.753 206 K HN 0.251 nan 8.250 nan 0.000 0.466 207 K N 0.770 121.249 120.400 0.130 0.000 2.367 207 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 207 K C 0.329 177.025 176.600 0.161 0.000 1.027 207 K CA -0.119 56.233 56.287 0.109 0.000 1.075 207 K CB -0.109 32.430 32.500 0.065 0.000 0.845 207 K HN 0.250 nan 8.250 nan 0.000 0.529 208 H N 1.138 120.318 119.070 0.183 0.000 2.852 208 H HA -0.059 4.497 4.556 -0.000 0.000 0.362 208 H C 0.768 176.189 175.328 0.155 0.000 1.122 208 H CA 1.246 57.425 56.048 0.219 0.000 1.419 208 H CB 1.099 31.112 29.762 0.418 0.000 1.401 208 H HN 0.369 nan 8.280 nan 0.000 0.609 209 E N 1.757 121.907 120.200 -0.084 0.000 2.150 209 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 209 E C 1.212 177.898 176.600 0.143 0.000 0.985 209 E CA 1.123 57.533 56.400 0.016 0.000 0.814 209 E CB -0.150 29.506 29.700 -0.073 0.000 0.752 209 E HN 0.331 nan 8.360 nan 0.000 0.466 210 C N 1.155 120.732 119.300 0.463 0.000 2.559 210 C HA 0.473 4.933 4.460 -0.000 0.000 0.300 210 C C 2.185 176.939 174.990 -0.393 0.000 1.288 210 C CA -0.027 59.108 59.018 0.195 0.000 1.699 210 C CB -1.085 27.000 27.740 0.576 0.000 1.819 210 C HN 0.568 nan 8.230 nan 0.000 0.600 211 A N 1.343 123.996 122.820 -0.278 0.000 2.178 211 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 211 A C 2.205 179.552 177.584 -0.396 0.000 1.157 211 A CA 1.801 53.544 52.037 -0.491 0.000 0.689 211 A CB -0.390 18.602 19.000 -0.014 0.000 0.787 211 A HN 0.693 nan 8.150 nan 0.000 0.465 212 S N -1.601 113.932 115.700 -0.279 0.000 2.561 212 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 212 S C 1.243 175.805 174.600 -0.064 0.000 0.977 212 S CA 0.303 58.444 58.200 -0.097 0.000 0.926 212 S CB -0.735 62.505 63.200 0.067 0.000 0.769 212 S HN 0.327 nan 8.310 nan 0.000 0.533 213 F N 2.177 122.014 119.950 -0.188 0.000 2.494 213 F HA 0.195 4.721 4.527 -0.001 0.000 0.298 213 F C 2.461 178.253 175.800 -0.014 0.000 1.106 213 F CA 0.306 58.262 58.000 -0.074 0.000 1.452 213 F CB -0.383 38.545 39.000 -0.120 0.000 1.085 213 F HN 0.211 nan 8.300 nan 0.000 0.569 214 R N -1.468 119.061 120.500 0.049 0.000 2.236 214 R HA -0.121 4.219 4.340 -0.000 0.000 0.208 214 R C 1.635 177.950 176.300 0.026 0.000 1.036 214 R CA 0.648 56.774 56.100 0.043 0.000 1.001 214 R CB -0.307 29.973 30.300 -0.034 0.000 0.896 214 R HN 0.202 nan 8.270 nan 0.000 0.464 215 Y N -1.258 119.096 120.300 0.090 0.000 2.569 215 Y HA -0.056 4.494 4.550 -0.000 0.000 0.293 215 Y C 2.117 178.086 175.900 0.116 0.000 1.144 215 Y CA 1.439 59.592 58.100 0.088 0.000 1.321 215 Y CB -0.100 38.395 38.460 0.058 0.000 0.982 215 Y HN 0.181 nan 8.280 nan 0.000 0.558 216 G N -2.054 106.911 108.800 0.276 0.000 2.724 216 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.205 216 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.205 216 G C 1.514 176.538 174.900 0.207 0.000 1.112 216 G CA 0.734 45.978 45.100 0.240 0.000 0.793 216 G HN 0.391 nan 8.290 nan 0.000 0.526 217 T N -1.485 113.169 114.554 0.167 0.000 3.060 217 T HA 0.229 4.578 4.350 -0.000 0.000 0.249 217 T C 2.178 176.952 174.700 0.123 0.000 1.079 217 T CA -0.021 62.136 62.100 0.095 0.000 1.013 217 T CB 0.224 69.127 68.868 0.058 0.000 0.975 217 T HN 0.097 nan 8.240 nan 0.000 0.518 218 I N 2.533 123.189 120.570 0.143 0.000 2.361 218 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 218 I C 2.231 178.440 176.117 0.154 0.000 1.133 218 I CA 1.216 62.597 61.300 0.135 0.000 1.413 218 I CB 0.077 38.133 38.000 0.094 0.000 1.073 218 I HN 0.299 nan 8.210 nan 0.000 0.424 219 V N -2.577 117.451 119.914 0.189 0.000 3.510 219 V HA -0.037 4.083 4.120 -0.000 0.000 0.270 219 V C 2.089 178.343 176.094 0.267 0.000 1.201 219 V CA 1.249 63.675 62.300 0.209 0.000 1.166 219 V CB -0.700 31.247 31.823 0.207 0.000 0.825 219 V HN 0.439 nan 8.190 nan 0.000 0.484 220 S N 0.552 116.408 115.700 0.260 0.000 2.481 220 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 220 S C 1.276 175.962 174.600 0.143 0.000 0.996 220 S CA 0.128 58.477 58.200 0.248 0.000 0.942 220 S CB -0.365 62.846 63.200 0.017 0.000 0.768 220 S HN 0.773 nan 8.310 nan 0.000 0.520 221 R N -0.234 120.287 120.500 0.034 0.000 2.254 221 R HA 0.304 4.644 4.340 -0.000 0.000 0.318 221 R C -0.470 175.714 176.300 -0.194 0.000 1.031 221 R CA -0.142 55.740 56.100 -0.362 0.000 0.905 221 R CB -0.184 29.923 30.300 -0.321 0.000 1.050 221 R HN 0.286 nan 8.270 nan 0.000 0.456 222 F N 0.444 120.272 119.950 -0.204 0.000 2.935 222 F HA -0.298 4.229 4.527 -0.001 0.000 0.317 222 F C 0.410 176.236 175.800 0.043 0.000 0.699 222 F CA 1.135 59.092 58.000 -0.072 0.000 1.127 222 F CB -1.666 37.299 39.000 -0.058 0.000 1.491 222 F HN 0.523 nan 8.300 nan 0.000 0.337 223 K N 1.847 122.362 120.400 0.192 0.000 2.436 223 K HA 0.179 4.499 4.320 -0.000 0.000 0.275 223 K C 0.967 177.730 176.600 0.272 0.000 0.999 223 K CA 1.072 57.494 56.287 0.225 0.000 0.980 223 K CB 0.102 32.739 32.500 0.229 0.000 0.919 223 K HN 0.287 nan 8.250 nan 0.000 0.484 224 D N 1.276 121.893 120.400 0.362 0.000 2.946 224 D HA -0.194 4.445 4.640 -0.000 0.000 0.202 224 D C -0.538 176.028 176.300 0.443 0.000 1.068 224 D CA 1.177 55.509 54.000 0.553 0.000 1.011 224 D CB -1.580 39.514 40.800 0.490 0.000 1.105 224 D HN 0.469 nan 8.370 nan 0.000 0.425 225 C N 0.765 120.290 119.300 0.375 0.000 2.751 225 C HA 0.592 5.052 4.460 -0.000 0.000 0.248 225 C C 2.023 177.193 174.990 0.299 0.000 1.710 225 C CA -0.002 59.225 59.018 0.349 0.000 1.676 225 C CB -0.213 27.720 27.740 0.321 0.000 3.106 225 C HN 0.501 nan 8.230 nan 0.000 0.502 226 A N 0.946 123.961 122.820 0.324 0.000 1.969 226 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 226 A C 2.322 180.092 177.584 0.310 0.000 1.169 226 A CA 1.953 54.152 52.037 0.271 0.000 0.635 226 A CB -0.348 18.797 19.000 0.241 0.000 0.810 226 A HN 0.690 nan 8.150 nan 0.000 0.445 227 A N -0.057 122.983 122.820 0.366 0.000 1.902 227 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 227 A C 2.126 179.977 177.584 0.445 0.000 1.181 227 A CA 1.475 53.780 52.037 0.447 0.000 0.623 227 A CB -0.578 18.664 19.000 0.403 0.000 0.818 227 A HN 0.481 nan 8.150 nan 0.000 0.443 228 L N -0.922 120.487 121.223 0.309 0.000 2.083 228 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 228 L C 3.081 180.078 176.870 0.212 0.000 1.083 228 L CA 0.976 55.958 54.840 0.237 0.000 0.752 228 L CB -0.576 41.499 42.059 0.026 0.000 0.899 228 L HN 0.460 nan 8.230 nan 0.000 0.433 229 A N 0.199 123.118 122.820 0.165 0.000 1.902 229 A HA -0.226 4.093 4.320 -0.000 0.000 0.217 229 A C 2.469 180.171 177.584 0.196 0.000 1.181 229 A CA 2.264 54.372 52.037 0.118 0.000 0.623 229 A CB -0.903 18.155 19.000 0.096 0.000 0.818 229 A HN 0.512 nan 8.150 nan 0.000 0.443 230 T N -3.379 111.347 114.554 0.287 0.000 2.857 230 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 230 T C 1.724 176.656 174.700 0.387 0.000 1.048 230 T CA 1.471 63.739 62.100 0.281 0.000 1.139 230 T CB -0.458 68.538 68.868 0.213 0.000 0.874 230 T HN 0.274 nan 8.240 nan 0.000 0.455 231 F N 2.913 123.116 119.950 0.422 0.000 2.095 231 F HA 0.151 4.678 4.527 -0.001 0.000 0.298 231 F C 2.467 178.405 175.800 0.230 0.000 1.104 231 F CA 1.040 59.325 58.000 0.476 0.000 1.232 231 F CB -1.126 38.138 39.000 0.439 0.000 0.987 231 F HN 0.274 nan 8.300 nan 0.000 0.475 232 G N -1.564 107.255 108.800 0.032 0.000 2.418 232 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.217 232 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.217 232 G C 1.554 176.429 174.900 -0.042 0.000 1.158 232 G CA 1.124 46.146 45.100 -0.131 0.000 0.771 232 G HN 0.538 nan 8.290 nan 0.000 0.545 233 H N -0.089 118.958 119.070 -0.038 0.000 2.387 233 H HA 0.031 4.587 4.556 -0.000 0.000 0.299 233 H C 2.249 177.528 175.328 -0.082 0.000 1.090 233 H CA 1.320 57.335 56.048 -0.054 0.000 1.332 233 H CB -0.149 29.591 29.762 -0.036 0.000 1.386 233 H HN 0.245 nan 8.280 nan 0.000 0.516 234 L N -0.428 120.734 121.223 -0.101 0.000 2.109 234 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 234 L C 2.250 179.020 176.870 -0.167 0.000 1.086 234 L CA 1.348 56.083 54.840 -0.174 0.000 0.760 234 L CB -0.899 41.148 42.059 -0.020 0.000 0.910 234 L HN 0.441 nan 8.230 nan 0.000 0.437 235 C N -0.142 119.074 119.300 -0.140 0.000 2.432 235 C HA -0.119 4.341 4.460 -0.000 0.000 0.277 235 C C 2.662 177.554 174.990 -0.162 0.000 1.249 235 C CA 0.528 59.457 59.018 -0.148 0.000 1.725 235 C CB -0.904 26.699 27.740 -0.229 0.000 2.028 235 C HN 0.453 nan 8.230 nan 0.000 0.477 236 K N 0.465 120.756 120.400 -0.182 0.000 2.147 236 K HA -0.008 4.311 4.320 -0.000 0.000 0.205 236 K C 1.716 178.188 176.600 -0.213 0.000 1.049 236 K CA 1.124 57.310 56.287 -0.168 0.000 0.936 236 K CB -0.465 31.956 32.500 -0.130 0.000 0.722 236 K HN 0.582 nan 8.250 nan 0.000 0.446 237 I N 1.301 121.682 120.570 -0.314 0.000 3.030 237 I HA -0.166 4.004 4.170 -0.000 0.000 0.270 237 I C 1.981 177.918 176.117 -0.300 0.000 1.211 237 I CA 0.828 61.928 61.300 -0.333 0.000 1.479 237 I CB 0.135 37.848 38.000 -0.479 0.000 1.105 237 I HN 0.177 nan 8.210 nan 0.000 0.447 238 T N -2.511 111.864 114.554 -0.298 0.000 3.009 238 T HA 0.184 4.533 4.350 -0.000 0.000 0.258 238 T C 1.654 176.232 174.700 -0.203 0.000 1.063 238 T CA 0.606 62.523 62.100 -0.305 0.000 1.139 238 T CB -0.053 68.628 68.868 -0.312 0.000 0.890 238 T HN 0.447 nan 8.240 nan 0.000 0.471 239 G N 1.548 110.256 108.800 -0.154 0.000 2.143 239 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.249 239 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.249 239 G C -0.006 174.854 174.900 -0.067 0.000 0.981 239 G CA 0.324 45.360 45.100 -0.106 0.000 0.665 239 G HN 0.587 nan 8.290 nan 0.000 0.528 240 M N 1.072 120.643 119.600 -0.049 0.000 2.573 240 M HA 0.552 5.032 4.480 -0.000 0.000 0.309 240 M C 1.194 177.504 176.300 0.016 0.000 1.202 240 M CA -0.292 55.015 55.300 0.013 0.000 0.975 240 M CB 1.555 34.200 32.600 0.076 0.000 1.600 240 M HN 0.428 nan 8.290 nan 0.000 0.479 241 S N -0.548 115.180 115.700 0.047 0.000 2.600 241 S HA 0.115 4.585 4.470 -0.000 0.000 0.265 241 S C 1.201 175.846 174.600 0.074 0.000 1.325 241 S CA -0.111 58.112 58.200 0.039 0.000 1.002 241 S CB 0.632 63.865 63.200 0.054 0.000 0.921 241 S HN 0.856 nan 8.310 nan 0.000 0.554 242 T N -0.615 113.962 114.554 0.038 0.000 2.778 242 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 242 T C 1.218 176.088 174.700 0.283 0.000 1.050 242 T CA 1.714 63.891 62.100 0.128 0.000 1.137 242 T CB -0.722 68.200 68.868 0.090 0.000 0.860 242 T HN 0.701 nan 8.240 nan 0.000 0.468 243 E N 1.363 121.671 120.200 0.181 0.000 2.072 243 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 243 E C 2.216 178.927 176.600 0.184 0.000 0.982 243 E CA 1.163 57.662 56.400 0.165 0.000 0.803 243 E CB -0.259 29.506 29.700 0.110 0.000 0.755 243 E HN 0.500 nan 8.360 nan 0.000 0.453 244 D N -0.010 120.505 120.400 0.192 0.000 2.097 244 D HA -0.115 4.524 4.640 -0.000 0.000 0.195 244 D C 2.035 178.547 176.300 0.354 0.000 0.989 244 D CA 0.855 55.003 54.000 0.246 0.000 0.827 244 D CB -0.293 40.644 40.800 0.228 0.000 0.966 244 D HN 0.014 nan 8.370 nan 0.000 0.456 245 V N 1.233 121.364 119.914 0.363 0.000 2.332 245 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 245 V C 2.504 178.872 176.094 0.457 0.000 1.055 245 V CA 2.041 64.621 62.300 0.466 0.000 1.038 245 V CB -0.895 31.260 31.823 0.554 0.000 0.651 245 V HN 0.235 nan 8.190 nan 0.000 0.450 246 T N 0.103 114.880 114.554 0.371 0.000 2.759 246 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 246 T C 1.956 176.726 174.700 0.117 0.000 1.042 246 T CA 2.025 64.252 62.100 0.213 0.000 1.140 246 T CB -0.501 68.458 68.868 0.152 0.000 0.864 246 T HN 0.803 nan 8.240 nan 0.000 0.455 247 T N -1.762 112.865 114.554 0.123 0.000 3.007 247 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 247 T C 1.308 175.932 174.700 -0.127 0.000 1.107 247 T CA 0.464 62.559 62.100 -0.007 0.000 1.118 247 T CB -0.580 68.275 68.868 -0.021 0.000 0.889 247 T HN 0.534 nan 8.240 nan 0.000 0.506 248 W N 1.320 122.567 121.300 -0.089 0.000 3.388 248 W HA 0.444 5.103 4.660 -0.000 0.000 0.324 248 W C -0.127 176.285 176.519 -0.179 0.000 1.250 248 W CA -1.088 56.128 57.345 -0.215 0.000 1.809 248 W CB 0.053 29.087 29.460 -0.710 0.000 1.083 248 W HN 0.145 nan 8.180 nan 0.000 0.685 249 I N 2.191 122.699 120.570 -0.103 0.000 2.505 249 I HA -0.044 4.126 4.170 -0.000 0.000 0.287 249 I C 0.693 176.651 176.117 -0.265 0.000 1.104 249 I CA 0.585 61.650 61.300 -0.392 0.000 1.387 249 I CB 0.203 38.015 38.000 -0.313 0.000 1.404 249 I HN 0.034 nan 8.210 nan 0.000 0.528 250 L N 5.957 127.011 121.223 -0.282 0.000 2.906 250 L HA 0.277 4.617 4.340 -0.000 0.000 0.255 250 L C 0.198 177.003 176.870 -0.108 0.000 1.166 250 L CA 0.056 54.821 54.840 -0.125 0.000 0.977 250 L CB -0.074 41.981 42.059 -0.006 0.000 1.313 250 L HN 0.586 nan 8.230 nan 0.000 0.549 251 N N 0.386 118.974 118.700 -0.186 0.000 2.258 251 N HA 0.239 4.979 4.740 -0.000 0.000 0.299 251 N C 0.282 175.725 175.510 -0.112 0.000 1.047 251 N CA -0.488 52.492 53.050 -0.117 0.000 0.814 251 N CB 2.607 41.028 38.487 -0.110 0.000 1.413 251 N HN -0.002 nan 8.380 nan 0.000 0.478 252 R N 1.768 122.228 120.500 -0.066 0.000 2.081 252 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 252 R C 1.008 177.276 176.300 -0.053 0.000 1.131 252 R CA 1.721 57.787 56.100 -0.056 0.000 0.960 252 R CB 0.181 30.460 30.300 -0.036 0.000 0.856 252 R HN 0.616 nan 8.270 nan 0.000 0.436 253 E N -0.467 119.707 120.200 -0.044 0.000 2.085 253 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 253 E C 1.904 178.492 176.600 -0.019 0.000 0.994 253 E CA 1.700 58.083 56.400 -0.028 0.000 0.801 253 E CB 0.064 29.750 29.700 -0.024 0.000 0.743 253 E HN 0.158 nan 8.360 nan 0.000 0.453 254 V N 0.895 120.783 119.914 -0.044 0.000 2.453 254 V HA -0.209 3.911 4.120 -0.000 0.000 0.247 254 V C 2.219 178.269 176.094 -0.072 0.000 1.048 254 V CA 1.594 63.879 62.300 -0.025 0.000 1.049 254 V CB -0.644 31.085 31.823 -0.157 0.000 0.672 254 V HN 0.325 nan 8.190 nan 0.000 0.457 255 A N 0.101 122.855 122.820 -0.109 0.000 1.877 255 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 255 A C 1.990 179.526 177.584 -0.080 0.000 1.186 255 A CA 2.077 54.050 52.037 -0.106 0.000 0.620 255 A CB -0.701 18.241 19.000 -0.096 0.000 0.822 255 A HN 0.496 nan 8.150 nan 0.000 0.443 256 D N -0.306 120.061 120.400 -0.055 0.000 2.133 256 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 256 D C 1.952 178.229 176.300 -0.039 0.000 0.997 256 D CA 1.611 55.589 54.000 -0.037 0.000 0.840 256 D CB -0.266 40.520 40.800 -0.023 0.000 0.947 256 D HN 0.676 nan 8.370 nan 0.000 0.452 257 E N -0.803 119.371 120.200 -0.042 0.000 2.107 257 E HA -0.110 4.239 4.350 -0.000 0.000 0.191 257 E C 1.828 178.345 176.600 -0.139 0.000 0.982 257 E CA 0.422 56.792 56.400 -0.050 0.000 0.809 257 E CB -0.005 29.704 29.700 0.015 0.000 0.756 257 E HN 0.119 nan 8.360 nan 0.000 0.459 258 M N 0.420 119.902 119.600 -0.198 0.000 2.132 258 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 258 M C 1.982 178.183 176.300 -0.165 0.000 1.065 258 M CA 1.244 56.367 55.300 -0.295 0.000 1.122 258 M CB 0.030 32.451 32.600 -0.299 0.000 1.365 258 M HN -0.057 nan 8.290 nan 0.000 0.411 259 V N 0.145 120.002 119.914 -0.095 0.000 2.343 259 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 259 V C 2.378 178.473 176.094 0.002 0.000 1.051 259 V CA 2.184 64.459 62.300 -0.042 0.000 1.036 259 V CB -1.107 30.697 31.823 -0.031 0.000 0.654 259 V HN 0.657 nan 8.190 nan 0.000 0.451 260 Q N -0.204 119.601 119.800 0.008 0.000 2.061 260 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 260 Q C 2.235 178.311 176.000 0.126 0.000 0.984 260 Q CA 2.244 58.091 55.803 0.072 0.000 0.846 260 Q CB -0.175 28.571 28.738 0.014 0.000 0.902 260 Q HN 0.601 nan 8.270 nan 0.000 0.421 261 M N -0.331 119.307 119.600 0.064 0.000 2.132 261 M HA -0.073 4.407 4.480 -0.000 0.000 0.263 261 M C 0.794 177.262 176.300 0.279 0.000 1.065 261 M CA 0.826 56.250 55.300 0.208 0.000 1.122 261 M CB 0.113 32.760 32.600 0.078 0.000 1.365 261 M HN 0.218 nan 8.290 nan 0.000 0.411 262 M N 1.408 121.074 119.600 0.110 0.000 3.533 262 M HA 0.275 4.755 4.480 -0.000 0.000 0.217 262 M C -0.682 175.664 176.300 0.076 0.000 1.269 262 M CA -0.262 55.093 55.300 0.092 0.000 1.435 262 M CB -1.160 31.454 32.600 0.023 0.000 1.105 262 M HN 0.112 nan 8.290 nan 0.000 0.555 263 L N 3.158 124.444 121.223 0.106 0.000 2.331 263 L HA 0.423 4.763 4.340 -0.000 0.000 0.278 263 L C -2.039 174.831 176.870 -0.000 0.000 1.106 263 L CA -1.134 53.695 54.840 -0.019 0.000 0.824 263 L CB 0.622 42.534 42.059 -0.245 0.000 1.142 263 L HN 0.162 nan 8.230 nan 0.000 0.443 264 P HA 0.254 nan 4.420 nan 0.000 0.269 264 P C 0.200 177.509 177.300 0.017 0.000 1.215 264 P CA 0.410 63.514 63.100 0.007 0.000 0.780 264 P CB 0.533 32.230 31.700 -0.004 0.000 0.898 265 G N 1.047 109.876 108.800 0.048 0.000 2.182 265 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 265 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 265 G C 0.478 175.484 174.900 0.176 0.000 1.042 265 G CA -0.239 44.908 45.100 0.078 0.000 0.775 265 G HN 0.515 nan 8.290 nan 0.000 0.501 266 Q N -0.282 119.641 119.800 0.205 0.000 2.194 266 Q HA 0.216 4.556 4.340 -0.000 0.000 0.214 266 Q C 0.900 177.085 176.000 0.309 0.000 0.838 266 Q CA 0.437 56.474 55.803 0.391 0.000 0.972 266 Q CB 0.218 29.212 28.738 0.427 0.000 1.131 266 Q HN 0.850 nan 8.270 nan 0.000 0.498 267 E N 0.698 120.937 120.200 0.065 0.000 2.360 267 E HA -0.236 4.114 4.350 -0.000 0.000 0.238 267 E C 0.940 177.563 176.600 0.039 0.000 1.186 267 E CA 0.585 56.943 56.400 -0.070 0.000 0.719 267 E CB -1.902 27.547 29.700 -0.419 0.000 1.236 267 E HN 0.576 nan 8.360 nan 0.000 0.386 268 I N -1.063 119.549 120.570 0.071 0.000 2.353 268 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 268 I C 1.656 177.807 176.117 0.058 0.000 1.119 268 I CA 1.805 63.140 61.300 0.058 0.000 1.417 268 I CB -0.069 37.916 38.000 -0.024 0.000 1.078 268 I HN 0.006 nan 8.210 nan 0.000 0.421 269 D N 1.069 121.489 120.400 0.034 0.000 2.325 269 D HA 0.037 4.677 4.640 -0.000 0.000 0.225 269 D C 0.581 176.897 176.300 0.026 0.000 1.096 269 D CA -0.170 53.846 54.000 0.026 0.000 0.844 269 D CB -0.281 40.528 40.800 0.014 0.000 0.925 269 D HN 0.421 nan 8.370 nan 0.000 0.513 270 K N -0.015 120.400 120.400 0.025 0.000 2.258 270 K HA 0.388 4.707 4.320 -0.000 0.000 0.264 270 K C 1.034 177.661 176.600 0.045 0.000 1.007 270 K CA -0.056 56.234 56.287 0.005 0.000 0.941 270 K CB 1.229 33.704 32.500 -0.043 0.000 0.966 270 K HN -0.033 nan 8.250 nan 0.000 0.480 271 A N 3.270 126.102 122.820 0.020 0.000 1.872 271 A HA -0.056 4.264 4.320 -0.000 0.000 0.214 271 A C 0.109 177.753 177.584 0.098 0.000 1.187 271 A CA 1.354 53.416 52.037 0.042 0.000 0.614 271 A CB 0.080 19.055 19.000 -0.042 0.000 0.826 271 A HN 0.807 nan 8.150 nan 0.000 0.442 272 D N -0.213 120.216 120.400 0.049 0.000 2.513 272 D HA 0.326 4.966 4.640 -0.000 0.000 0.295 272 D C -0.803 175.641 176.300 0.240 0.000 1.202 272 D CA 0.093 54.172 54.000 0.132 0.000 0.849 272 D CB 0.922 41.631 40.800 -0.151 0.000 1.116 272 D HN 0.189 nan 8.370 nan 0.000 0.502 273 S N -0.159 115.632 115.700 0.152 0.000 2.747 273 S HA 0.346 4.816 4.470 -0.000 0.000 0.300 273 S C 0.783 175.506 174.600 0.205 0.000 1.121 273 S CA -0.399 57.860 58.200 0.098 0.000 0.995 273 S CB 1.143 64.364 63.200 0.036 0.000 1.113 273 S HN 0.293 nan 8.310 nan 0.000 0.547 274 Y N 1.033 121.573 120.300 0.400 0.000 2.519 274 Y HA -0.014 4.535 4.550 -0.000 0.000 0.287 274 Y C 2.275 178.513 175.900 0.562 0.000 1.128 274 Y CA 0.834 59.248 58.100 0.524 0.000 1.282 274 Y CB -0.090 38.652 38.460 0.469 0.000 1.027 274 Y HN 0.725 nan 8.280 nan 0.000 0.551 275 M N 0.320 120.317 119.600 0.662 0.000 2.296 275 M HA 0.030 4.510 4.480 -0.000 0.000 0.265 275 M C -1.548 174.848 176.300 0.160 0.000 1.064 275 M CA 1.472 57.050 55.300 0.463 0.000 1.109 275 M CB -1.800 31.122 32.600 0.537 0.000 1.396 275 M HN -0.216 nan 8.290 nan 0.000 0.430 276 P HA -0.069 nan 4.420 nan 0.000 0.239 276 P C -0.499 176.296 177.300 -0.842 0.000 1.184 276 P CA 1.237 63.843 63.100 -0.824 0.000 0.760 276 P CB -0.423 30.261 31.700 -1.693 0.000 0.884 277 Y N -2.355 117.963 120.300 0.029 0.000 2.742 277 Y HA 0.155 4.705 4.550 -0.001 0.000 0.248 277 Y C 1.461 177.416 175.900 0.093 0.000 1.132 277 Y CA -0.791 57.307 58.100 -0.003 0.000 1.142 277 Y CB -0.537 37.816 38.460 -0.178 0.000 1.222 277 Y HN -0.243 nan 8.280 nan 0.000 0.575 278 L N -1.684 119.670 121.223 0.219 0.000 2.081 278 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 278 L C 1.631 178.543 176.870 0.071 0.000 1.080 278 L CA 1.292 56.220 54.840 0.146 0.000 0.754 278 L CB -1.343 40.781 42.059 0.108 0.000 0.893 278 L HN 0.198 nan 8.230 nan 0.000 0.433 279 I N 0.373 120.996 120.570 0.088 0.000 2.235 279 I HA -0.140 4.030 4.170 -0.000 0.000 0.241 279 I C 2.217 178.395 176.117 0.102 0.000 1.085 279 I CA 1.109 62.467 61.300 0.096 0.000 1.378 279 I CB -1.158 36.955 38.000 0.188 0.000 1.076 279 I HN 0.260 nan 8.210 nan 0.000 0.415 280 D N 0.688 121.142 120.400 0.089 0.000 2.178 280 D HA -0.167 4.472 4.640 -0.000 0.000 0.201 280 D C 1.897 178.168 176.300 -0.048 0.000 0.980 280 D CA 1.219 55.223 54.000 0.006 0.000 0.842 280 D CB -0.190 40.553 40.800 -0.095 0.000 0.948 280 D HN 0.212 nan 8.370 nan 0.000 0.472 281 F N 0.045 119.999 119.950 0.008 0.000 2.811 281 F HA 0.223 4.750 4.527 -0.000 0.000 0.301 281 F C 1.964 177.637 175.800 -0.211 0.000 1.151 281 F CA 0.275 58.213 58.000 -0.103 0.000 1.412 281 F CB -0.188 38.738 39.000 -0.124 0.000 1.113 281 F HN 0.015 nan 8.300 nan 0.000 0.579 282 G N 0.293 109.103 108.800 0.018 0.000 2.155 282 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 282 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 282 G C 1.270 176.016 174.900 -0.258 0.000 0.983 282 G CA 0.605 45.669 45.100 -0.059 0.000 0.676 282 G HN 0.431 nan 8.290 nan 0.000 0.528 283 L N -0.481 120.492 121.223 -0.417 0.000 2.141 283 L HA 0.207 4.547 4.340 -0.000 0.000 0.209 283 L C 1.565 178.309 176.870 -0.210 0.000 1.094 283 L CA 1.507 55.949 54.840 -0.664 0.000 0.763 283 L CB -0.235 41.504 42.059 -0.534 0.000 0.908 283 L HN 0.408 nan 8.230 nan 0.000 0.437 284 S N -1.613 114.014 115.700 -0.122 0.000 2.564 284 S HA 0.395 4.865 4.470 -0.000 0.000 0.274 284 S C 0.469 175.025 174.600 -0.073 0.000 1.124 284 S CA -0.159 57.984 58.200 -0.095 0.000 0.869 284 S CB 1.909 65.023 63.200 -0.144 0.000 1.105 284 S HN 0.169 nan 8.310 nan 0.000 0.472 285 S N 2.225 117.883 115.700 -0.070 0.000 2.520 285 S HA 0.427 4.897 4.470 -0.000 0.000 0.219 285 S C -0.062 174.505 174.600 -0.055 0.000 1.028 285 S CA -0.250 57.946 58.200 -0.007 0.000 0.921 285 S CB -0.051 63.172 63.200 0.038 0.000 0.844 285 S HN 0.458 nan 8.310 nan 0.000 0.495 286 K N 2.485 122.747 120.400 -0.230 0.000 2.579 286 K HA 0.440 4.760 4.320 -0.000 0.000 0.225 286 K C -0.768 175.387 176.600 -0.741 0.000 0.992 286 K CA -0.021 56.022 56.287 -0.407 0.000 1.018 286 K CB 1.518 33.929 32.500 -0.148 0.000 1.249 286 K HN 0.179 nan 8.250 nan 0.000 0.489 287 S N 3.157 117.993 115.700 -1.440 0.000 2.525 287 S HA 0.124 4.593 4.470 -0.000 0.000 0.285 287 S C -1.562 172.504 174.600 -0.890 0.000 1.283 287 S CA -1.092 56.393 58.200 -1.192 0.000 1.072 287 S CB 0.514 62.756 63.200 -1.596 0.000 0.867 287 S HN 0.311 nan 8.310 nan 0.000 0.492 288 P HA 0.010 nan 4.420 nan 0.000 0.230 288 P C -0.395 176.449 177.300 -0.761 0.000 1.158 288 P CA 0.986 63.496 63.100 -0.983 0.000 0.769 288 P CB -0.035 30.763 31.700 -1.504 0.000 0.807 289 Y N -4.064 116.162 120.300 -0.124 0.000 2.660 289 Y HA 0.244 4.794 4.550 -0.001 0.000 0.254 289 Y C 0.704 176.706 175.900 0.169 0.000 1.176 289 Y CA -1.327 56.793 58.100 0.034 0.000 1.195 289 Y CB -0.662 37.835 38.460 0.062 0.000 1.190 289 Y HN -0.136 nan 8.280 nan 0.000 0.535 290 W N 1.064 122.433 121.300 0.115 0.000 2.170 290 W HA 0.140 4.800 4.660 0.000 0.000 0.336 290 W C 1.442 178.017 176.519 0.094 0.000 1.283 290 W CA -0.488 56.913 57.345 0.093 0.000 1.224 290 W CB 0.812 30.293 29.460 0.035 0.000 1.132 290 W HN -0.025 nan 8.180 nan 0.000 0.571 291 S N 1.497 117.373 115.700 0.295 0.000 2.399 291 S HA -0.150 4.320 4.470 -0.000 0.000 0.231 291 S C 1.945 176.594 174.600 0.080 0.000 1.022 291 S CA 1.048 59.334 58.200 0.143 0.000 0.983 291 S CB -0.244 62.890 63.200 -0.111 0.000 0.803 291 S HN 0.400 nan 8.310 nan 0.000 0.480 292 V N 1.914 121.871 119.914 0.073 0.000 2.490 292 V HA -0.119 4.000 4.120 -0.000 0.000 0.250 292 V C 1.967 178.131 176.094 0.117 0.000 1.061 292 V CA 1.371 63.697 62.300 0.045 0.000 1.064 292 V CB -0.376 31.424 31.823 -0.038 0.000 0.670 292 V HN 0.378 nan 8.190 nan 0.000 0.461 293 K N 0.354 120.872 120.400 0.195 0.000 2.404 293 K HA 0.137 4.456 4.320 -0.000 0.000 0.194 293 K C 0.076 176.739 176.600 0.105 0.000 1.023 293 K CA 0.233 56.602 56.287 0.136 0.000 1.094 293 K CB -0.177 32.392 32.500 0.114 0.000 0.841 293 K HN 0.536 nan 8.250 nan 0.000 0.523 294 N N 0.676 119.469 118.700 0.155 0.000 2.703 294 N HA 0.135 4.875 4.740 -0.000 0.000 0.283 294 N C -2.422 173.246 175.510 0.262 0.000 1.851 294 N CA -1.106 52.060 53.050 0.193 0.000 0.826 294 N CB 1.505 40.129 38.487 0.227 0.000 1.239 294 N HN -0.165 nan 8.380 nan 0.000 0.495 295 P HA -0.107 nan 4.420 nan 0.000 0.216 295 P C 1.219 178.671 177.300 0.252 0.000 1.153 295 P CA 0.901 64.110 63.100 0.181 0.000 0.844 295 P CB 0.367 32.112 31.700 0.075 0.000 0.787 296 A N -0.812 122.129 122.820 0.200 0.000 1.873 296 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 296 A C 2.145 179.955 177.584 0.376 0.000 1.186 296 A CA 1.373 53.536 52.037 0.209 0.000 0.616 296 A CB -1.867 17.198 19.000 0.108 0.000 0.823 296 A HN 0.146 nan 8.150 nan 0.000 0.442 297 F N 0.326 120.427 119.950 0.252 0.000 2.095 297 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 297 F C 2.176 178.223 175.800 0.412 0.000 1.104 297 F CA 2.358 60.566 58.000 0.346 0.000 1.232 297 F CB -0.671 38.472 39.000 0.239 0.000 0.987 297 F HN 0.508 nan 8.300 nan 0.000 0.475 298 H N -0.752 118.481 119.070 0.271 0.000 2.289 298 H HA -0.281 4.275 4.556 -0.001 0.000 0.296 298 H C 2.141 177.528 175.328 0.098 0.000 1.091 298 H CA 2.644 58.777 56.048 0.142 0.000 1.274 298 H CB -0.925 28.967 29.762 0.217 0.000 1.364 298 H HN 0.358 nan 8.280 nan 0.000 0.490 299 F N -0.404 119.602 119.950 0.094 0.000 2.046 299 F HA -0.222 4.305 4.527 -0.001 0.000 0.297 299 F C 2.306 178.109 175.800 0.004 0.000 1.123 299 F CA 2.016 60.030 58.000 0.024 0.000 1.199 299 F CB -0.883 38.175 39.000 0.096 0.000 0.972 299 F HN 0.384 nan 8.300 nan 0.000 0.474 300 W N 1.325 122.663 121.300 0.063 0.000 2.321 300 W HA -0.109 4.551 4.660 -0.000 0.000 0.306 300 W C 2.321 178.730 176.519 -0.182 0.000 1.217 300 W CA 2.461 59.794 57.345 -0.020 0.000 1.257 300 W CB -1.059 28.449 29.460 0.079 0.000 1.145 300 W HN 0.100 nan 8.180 nan 0.000 0.509 301 G N -0.383 108.164 108.800 -0.422 0.000 2.414 301 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.215 301 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.215 301 G C 1.405 176.001 174.900 -0.507 0.000 1.188 301 G CA 1.065 45.761 45.100 -0.673 0.000 0.783 301 G HN 0.271 nan 8.290 nan 0.000 0.537 302 Q N -0.175 119.352 119.800 -0.454 0.000 2.084 302 Q HA -0.021 4.318 4.340 -0.000 0.000 0.202 302 Q C 2.588 178.382 176.000 -0.343 0.000 0.978 302 Q CA 0.780 56.361 55.803 -0.369 0.000 0.844 302 Q CB -0.632 27.837 28.738 -0.447 0.000 0.898 302 Q HN 0.447 nan 8.270 nan 0.000 0.426 303 L N 0.858 121.814 121.223 -0.445 0.000 2.017 303 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 303 L C 2.129 178.828 176.870 -0.283 0.000 1.073 303 L CA 1.953 56.575 54.840 -0.364 0.000 0.745 303 L CB -0.887 40.880 42.059 -0.487 0.000 0.894 303 L HN 0.147 nan 8.230 nan 0.000 0.432 304 T N -0.094 114.220 114.554 -0.400 0.000 2.684 304 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 304 T C 1.914 176.393 174.700 -0.368 0.000 1.036 304 T CA 1.480 63.324 62.100 -0.426 0.000 1.148 304 T CB -0.708 67.771 68.868 -0.649 0.000 0.863 304 T HN 0.529 nan 8.240 nan 0.000 0.436 305 A N 1.186 123.801 122.820 -0.342 0.000 1.908 305 A HA -0.030 4.289 4.320 -0.000 0.000 0.218 305 A C 2.272 179.754 177.584 -0.170 0.000 1.181 305 A CA 1.410 53.293 52.037 -0.257 0.000 0.627 305 A CB -0.834 18.082 19.000 -0.140 0.000 0.818 305 A HN 0.405 nan 8.150 nan 0.000 0.445 306 L N -0.178 120.956 121.223 -0.148 0.000 2.017 306 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 306 L C 2.163 178.968 176.870 -0.108 0.000 1.073 306 L CA 1.699 56.479 54.840 -0.101 0.000 0.745 306 L CB -0.434 41.577 42.059 -0.081 0.000 0.894 306 L HN 0.399 nan 8.230 nan 0.000 0.432 307 L N -0.925 120.226 121.223 -0.121 0.000 2.456 307 L HA -0.140 4.200 4.340 -0.000 0.000 0.224 307 L C 1.582 178.373 176.870 -0.132 0.000 1.148 307 L CA 0.534 55.302 54.840 -0.120 0.000 0.825 307 L CB -0.374 41.636 42.059 -0.081 0.000 0.937 307 L HN 0.282 nan 8.230 nan 0.000 0.450 308 L N 0.130 121.257 121.223 -0.160 0.000 2.791 308 L HA 0.209 4.549 4.340 -0.000 0.000 0.239 308 L C 0.332 177.112 176.870 -0.149 0.000 1.203 308 L CA -0.234 54.505 54.840 -0.169 0.000 1.002 308 L CB 0.080 41.986 42.059 -0.254 0.000 1.295 308 L HN 0.264 nan 8.230 nan 0.000 0.504 309 R N -1.464 118.959 120.500 -0.128 0.000 3.854 309 R HA -0.131 4.209 4.340 -0.000 0.000 0.352 309 R C 0.443 176.703 176.300 -0.068 0.000 1.156 309 R CA 0.629 56.670 56.100 -0.099 0.000 0.917 309 R CB -2.539 27.702 30.300 -0.098 0.000 1.471 309 R HN 0.327 nan 8.270 nan 0.000 0.521 310 S N 0.928 116.596 115.700 -0.054 0.000 2.552 310 S HA 0.155 4.624 4.470 -0.000 0.000 0.289 310 S C 1.476 176.084 174.600 0.012 0.000 1.304 310 S CA 0.780 58.996 58.200 0.026 0.000 1.063 310 S CB 0.805 64.079 63.200 0.123 0.000 0.848 310 S HN 0.359 nan 8.310 nan 0.000 0.499 311 T N 3.220 117.789 114.554 0.025 0.000 3.086 311 T HA 0.253 4.603 4.350 -0.000 0.000 0.250 311 T C 1.371 176.052 174.700 -0.031 0.000 1.074 311 T CA -0.165 61.930 62.100 -0.007 0.000 0.988 311 T CB -0.002 68.861 68.868 -0.008 0.000 0.988 311 T HN 0.641 nan 8.240 nan 0.000 0.530 312 R N 0.727 121.192 120.500 -0.058 0.000 2.167 312 R HA 0.441 4.780 4.340 -0.000 0.000 0.201 312 R C 2.758 179.001 176.300 -0.095 0.000 1.024 312 R CA 0.727 56.749 56.100 -0.130 0.000 1.053 312 R CB -0.269 29.826 30.300 -0.343 0.000 0.987 312 R HN 0.363 nan 8.270 nan 0.000 0.493 313 A N 1.668 124.445 122.820 -0.071 0.000 2.015 313 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 313 A C 1.933 179.487 177.584 -0.050 0.000 1.163 313 A CA 0.931 52.925 52.037 -0.073 0.000 0.646 313 A CB -0.324 18.632 19.000 -0.072 0.000 0.806 313 A HN 0.187 nan 8.150 nan 0.000 0.448 314 R N 0.015 120.495 120.500 -0.033 0.000 2.113 314 R HA -0.164 4.175 4.340 -0.000 0.000 0.244 314 R C 0.713 177.011 176.300 -0.003 0.000 1.142 314 R CA 1.665 57.755 56.100 -0.016 0.000 0.953 314 R CB -0.368 29.923 30.300 -0.016 0.000 0.860 314 R HN 0.458 nan 8.270 nan 0.000 0.438 315 N N -0.088 118.609 118.700 -0.005 0.000 2.230 315 N HA 0.126 4.865 4.740 -0.000 0.000 0.202 315 N C -0.557 174.972 175.510 0.032 0.000 1.119 315 N CA 0.146 53.203 53.050 0.010 0.000 0.851 315 N CB 0.809 39.296 38.487 0.001 0.000 0.990 315 N HN 0.154 nan 8.380 nan 0.000 0.497 316 A N 1.228 124.067 122.820 0.032 0.000 2.488 316 A HA 0.089 4.409 4.320 -0.000 0.000 0.249 316 A C 0.828 178.510 177.584 0.162 0.000 1.083 316 A CA -0.348 51.743 52.037 0.091 0.000 0.768 316 A CB 0.297 19.300 19.000 0.006 0.000 1.017 316 A HN 0.211 nan 8.150 nan 0.000 0.496 317 R N 2.906 123.544 120.500 0.230 0.000 2.484 317 R HA 0.021 4.360 4.340 -0.000 0.000 0.293 317 R C 0.048 176.519 176.300 0.284 0.000 1.023 317 R CA 0.085 56.299 56.100 0.189 0.000 1.037 317 R CB 0.268 30.624 30.300 0.093 0.000 0.951 317 R HN 0.865 nan 8.270 nan 0.000 0.418 318 Q N 6.410 126.345 119.800 0.226 0.000 2.286 318 Q HA 0.200 4.540 4.340 -0.000 0.000 0.267 318 Q C -2.106 174.041 176.000 0.245 0.000 1.028 318 Q CA -1.718 54.260 55.803 0.292 0.000 0.901 318 Q CB 1.022 29.896 28.738 0.227 0.000 1.183 318 Q HN 0.436 nan 8.270 nan 0.000 0.392 319 P HA 0.104 nan 4.420 nan 0.000 0.274 319 P C -1.496 175.913 177.300 0.182 0.000 1.256 319 P CA -0.306 62.897 63.100 0.171 0.000 0.795 319 P CB 0.680 32.473 31.700 0.155 0.000 1.038 320 D N -1.974 118.493 120.400 0.111 0.000 2.467 320 D HA 0.348 4.988 4.640 -0.000 0.000 0.245 320 D C -0.643 175.657 176.300 0.001 0.000 1.038 320 D CA -0.602 53.478 54.000 0.134 0.000 1.038 320 D CB 0.013 40.888 40.800 0.125 0.000 1.278 320 D HN 0.263 nan 8.370 nan 0.000 0.564 321 D N -0.942 119.449 120.400 -0.015 0.000 2.746 321 D HA -0.131 4.509 4.640 -0.000 0.000 0.236 321 D C -0.292 175.884 176.300 -0.208 0.000 1.129 321 D CA 0.788 54.739 54.000 -0.081 0.000 0.691 321 D CB -1.505 39.275 40.800 -0.034 0.000 1.077 321 D HN 0.613 nan 8.370 nan 0.000 0.432 322 I N -3.803 116.477 120.570 -0.483 0.000 3.042 322 I HA 0.431 4.601 4.170 -0.000 0.000 0.310 322 I C 0.377 176.039 176.117 -0.758 0.000 1.117 322 I CA -1.158 59.797 61.300 -0.575 0.000 1.003 322 I CB 2.042 39.700 38.000 -0.570 0.000 1.228 322 I HN -0.236 nan 8.210 nan 0.000 0.443 323 E N 1.765 121.703 120.200 -0.436 0.000 1.999 323 E HA 0.108 4.457 4.350 -0.000 0.000 0.296 323 E C -0.167 176.297 176.600 -0.227 0.000 1.187 323 E CA -0.064 56.187 56.400 -0.250 0.000 1.229 323 E CB -0.114 29.525 29.700 -0.102 0.000 1.131 323 E HN 0.640 nan 8.360 nan 0.000 0.478 324 Y N 0.262 120.454 120.300 -0.180 0.000 2.151 324 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 324 Y C 2.802 178.744 175.900 0.070 0.000 1.166 324 Y CA 1.825 59.768 58.100 -0.263 0.000 1.163 324 Y CB -0.890 37.404 38.460 -0.277 0.000 0.974 324 Y HN 0.468 nan 8.280 nan 0.000 0.511 325 T N -3.206 111.506 114.554 0.264 0.000 2.708 325 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 325 T C 2.045 176.897 174.700 0.253 0.000 1.037 325 T CA 1.636 63.892 62.100 0.260 0.000 1.146 325 T CB -0.869 68.113 68.868 0.190 0.000 0.865 325 T HN 0.265 nan 8.240 nan 0.000 0.435 326 S N 1.704 117.519 115.700 0.192 0.000 2.368 326 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 326 S C 1.950 176.697 174.600 0.245 0.000 1.029 326 S CA 0.685 58.998 58.200 0.189 0.000 0.988 326 S CB -0.547 62.724 63.200 0.119 0.000 0.838 326 S HN 0.187 nan 8.310 nan 0.000 0.462 327 L N 1.887 123.269 121.223 0.265 0.000 2.012 327 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 327 L C 2.618 179.808 176.870 0.534 0.000 1.073 327 L CA 1.756 56.842 54.840 0.410 0.000 0.748 327 L CB -1.760 40.570 42.059 0.452 0.000 0.891 327 L HN 0.274 nan 8.230 nan 0.000 0.431 328 T N -1.481 113.407 114.554 0.557 0.000 2.684 328 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 328 T C 1.822 176.787 174.700 0.441 0.000 1.036 328 T CA 1.991 64.422 62.100 0.552 0.000 1.148 328 T CB -0.424 68.809 68.868 0.609 0.000 0.863 328 T HN 0.362 nan 8.240 nan 0.000 0.436 329 T N 1.867 116.647 114.554 0.376 0.000 2.708 329 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 329 T C 2.405 177.248 174.700 0.238 0.000 1.037 329 T CA 1.179 63.461 62.100 0.303 0.000 1.146 329 T CB -0.565 68.487 68.868 0.308 0.000 0.865 329 T HN 0.439 nan 8.240 nan 0.000 0.435 330 A N 1.368 124.365 122.820 0.296 0.000 1.902 330 A HA 0.109 4.428 4.320 -0.000 0.000 0.217 330 A C 2.627 180.497 177.584 0.477 0.000 1.181 330 A CA 1.889 54.134 52.037 0.346 0.000 0.623 330 A CB -1.378 17.829 19.000 0.344 0.000 0.818 330 A HN 0.510 nan 8.150 nan 0.000 0.443 331 G N -0.178 108.907 108.800 0.474 0.000 2.418 331 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 331 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 331 G C 1.490 176.452 174.900 0.102 0.000 1.158 331 G CA 1.259 46.487 45.100 0.213 0.000 0.771 331 G HN 0.482 nan 8.290 nan 0.000 0.545 332 L N 0.192 121.499 121.223 0.139 0.000 2.017 332 L HA 0.049 4.388 4.340 -0.000 0.000 0.208 332 L C 2.556 179.428 176.870 0.002 0.000 1.073 332 L CA 1.639 56.504 54.840 0.041 0.000 0.745 332 L CB -0.784 41.310 42.059 0.059 0.000 0.894 332 L HN 0.190 nan 8.230 nan 0.000 0.432 333 L N -1.276 119.966 121.223 0.032 0.000 2.013 333 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 333 L C 2.410 179.254 176.870 -0.043 0.000 1.073 333 L CA 2.024 56.872 54.840 0.012 0.000 0.753 333 L CB -1.242 40.785 42.059 -0.052 0.000 0.890 333 L HN 0.469 nan 8.230 nan 0.000 0.432 334 Y N 0.431 120.629 120.300 -0.170 0.000 2.114 334 Y HA -0.214 4.335 4.550 -0.000 0.000 0.284 334 Y C 2.476 178.002 175.900 -0.624 0.000 1.143 334 Y CA 1.507 59.254 58.100 -0.589 0.000 1.135 334 Y CB -1.121 37.150 38.460 -0.315 0.000 0.980 334 Y HN 0.280 nan 8.280 nan 0.000 0.499 335 A N -0.575 121.999 122.820 -0.410 0.000 1.917 335 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 335 A C 2.261 179.569 177.584 -0.460 0.000 1.182 335 A CA 2.052 53.833 52.037 -0.427 0.000 0.633 335 A CB -1.686 17.204 19.000 -0.183 0.000 0.819 335 A HN 0.672 nan 8.150 nan 0.000 0.448 336 Y N 0.356 120.291 120.300 -0.608 0.000 2.242 336 Y HA 0.023 4.572 4.550 -0.001 0.000 0.291 336 Y C 2.657 178.060 175.900 -0.829 0.000 1.137 336 Y CA 0.912 58.510 58.100 -0.837 0.000 1.181 336 Y CB -0.557 37.574 38.460 -0.547 0.000 0.989 336 Y HN 0.326 nan 8.280 nan 0.000 0.527 337 A N -0.131 122.100 122.820 -0.981 0.000 1.873 337 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 337 A C 2.390 179.481 177.584 -0.822 0.000 1.193 337 A CA 2.746 53.926 52.037 -1.428 0.000 0.629 337 A CB -1.657 16.335 19.000 -1.679 0.000 0.826 337 A HN 0.589 nan 8.150 nan 0.000 0.447 338 V N -1.059 118.415 119.914 -0.732 0.000 2.591 338 V HA 0.118 4.238 4.120 -0.000 0.000 0.249 338 V C 2.124 177.973 176.094 -0.409 0.000 1.053 338 V CA 2.165 64.152 62.300 -0.521 0.000 1.068 338 V CB -0.946 30.532 31.823 -0.575 0.000 0.689 338 V HN 0.456 nan 8.190 nan 0.000 0.462 339 G N -0.247 108.272 108.800 -0.469 0.000 2.534 339 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.217 339 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.217 339 G C 1.517 176.198 174.900 -0.364 0.000 1.128 339 G CA 0.969 45.875 45.100 -0.323 0.000 0.784 339 G HN 0.596 nan 8.290 nan 0.000 0.542 340 S N -0.158 115.231 115.700 -0.518 0.000 2.492 340 S HA 0.151 4.621 4.470 -0.000 0.000 0.218 340 S C 1.029 175.502 174.600 -0.212 0.000 1.016 340 S CA -0.137 57.816 58.200 -0.412 0.000 0.916 340 S CB 0.563 63.407 63.200 -0.595 0.000 0.791 340 S HN 0.139 nan 8.310 nan 0.000 0.513 341 S N 1.838 117.424 115.700 -0.191 0.000 2.252 341 S HA 0.516 4.986 4.470 -0.000 0.000 0.180 341 S C 1.041 175.579 174.600 -0.102 0.000 1.534 341 S CA -0.416 57.728 58.200 -0.092 0.000 1.141 341 S CB 0.998 64.195 63.200 -0.006 0.000 1.122 341 S HN 0.432 nan 8.310 nan 0.000 0.475 342 A N 1.802 124.565 122.820 -0.095 0.000 1.972 342 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 342 A C 0.715 178.262 177.584 -0.061 0.000 1.169 342 A CA 0.855 52.843 52.037 -0.083 0.000 0.635 342 A CB -0.330 18.628 19.000 -0.069 0.000 0.810 342 A HN 0.601 nan 8.150 nan 0.000 0.446 343 D N -1.357 119.016 120.400 -0.045 0.000 2.699 343 D HA -0.134 4.505 4.640 -0.000 0.000 0.239 343 D C -0.426 175.854 176.300 -0.034 0.000 1.136 343 D CA 0.694 54.676 54.000 -0.030 0.000 0.668 343 D CB -1.881 38.907 40.800 -0.021 0.000 1.060 343 D HN 0.516 nan 8.370 nan 0.000 0.429 344 L N -0.337 120.865 121.223 -0.035 0.000 2.499 344 L HA 0.373 4.713 4.340 -0.000 0.000 0.273 344 L C 1.018 177.867 176.870 -0.035 0.000 1.195 344 L CA 0.416 55.235 54.840 -0.035 0.000 0.882 344 L CB 0.577 42.617 42.059 -0.031 0.000 1.133 344 L HN 0.282 nan 8.230 nan 0.000 0.483 345 A N 3.665 126.460 122.820 -0.042 0.000 2.549 345 A HA 0.401 4.721 4.320 -0.000 0.000 0.297 345 A C -0.847 176.699 177.584 -0.063 0.000 1.061 345 A CA -0.619 51.387 52.037 -0.051 0.000 0.690 345 A CB 1.572 20.540 19.000 -0.054 0.000 1.287 345 A HN 0.671 nan 8.150 nan 0.000 0.402 346 Q N 0.415 120.171 119.800 -0.073 0.000 2.337 346 Q HA 0.156 4.496 4.340 -0.000 0.000 0.270 346 Q C 0.153 176.076 176.000 -0.128 0.000 1.002 346 Q CA 0.036 55.792 55.803 -0.077 0.000 0.888 346 Q CB 0.592 29.278 28.738 -0.087 0.000 1.222 346 Q HN 0.717 nan 8.270 nan 0.000 0.400 347 Q N 2.789 122.492 119.800 -0.162 0.000 2.423 347 Q HA 0.166 4.505 4.340 -0.000 0.000 0.231 347 Q C -0.484 175.101 176.000 -0.692 0.000 0.894 347 Q CA 0.707 56.249 55.803 -0.435 0.000 0.938 347 Q CB 0.805 29.233 28.738 -0.516 0.000 1.079 347 Q HN 0.491 nan 8.270 nan 0.000 0.552 348 F N 0.485 120.413 119.950 -0.037 0.000 2.576 348 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 348 F C 0.025 175.800 175.800 -0.042 0.000 1.078 348 F CA -1.261 56.718 58.000 -0.034 0.000 0.921 348 F CB 1.673 40.656 39.000 -0.027 0.000 1.232 348 F HN -0.042 nan 8.300 nan 0.000 0.459 349 C N -0.034 119.354 119.300 0.146 0.000 2.994 349 C HA 0.771 5.231 4.460 -0.000 0.000 0.304 349 C C 0.788 175.813 174.990 0.059 0.000 1.273 349 C CA -0.325 58.730 59.018 0.061 0.000 1.537 349 C CB 1.014 28.755 27.740 0.001 0.000 2.001 349 C HN 0.931 nan 8.230 nan 0.000 0.471 350 V N -0.628 119.305 119.914 0.031 0.000 3.565 350 V HA 0.650 4.769 4.120 -0.000 0.000 0.260 350 V C 1.127 177.234 176.094 0.020 0.000 1.231 350 V CA 1.470 63.784 62.300 0.023 0.000 1.100 350 V CB 0.060 31.890 31.823 0.012 0.000 0.807 350 V HN 1.848 nan 8.190 nan 0.000 0.454 351 G N 0.646 109.457 108.800 0.018 0.000 4.378 351 G HA2 0.083 4.043 3.960 -0.000 0.000 0.214 351 G HA3 0.083 4.043 3.960 -0.000 0.000 0.214 351 G C -0.415 174.500 174.900 0.025 0.000 0.740 351 G CA 0.306 45.419 45.100 0.023 0.000 0.826 351 G HN 0.681 nan 8.290 nan 0.000 0.549 352 D N 1.088 121.490 120.400 0.003 0.000 2.896 352 D HA 0.408 5.047 4.640 -0.000 0.000 0.241 352 D C -1.300 174.941 176.300 -0.097 0.000 1.188 352 D CA -0.561 53.429 54.000 -0.017 0.000 0.879 352 D CB 1.566 42.368 40.800 0.003 0.000 1.553 352 D HN 0.176 nan 8.370 nan 0.000 0.515 353 N N 1.098 119.651 118.700 -0.246 0.000 2.229 353 N HA 0.174 4.914 4.740 -0.000 0.000 0.298 353 N C -0.466 174.666 175.510 -0.631 0.000 1.114 353 N CA -0.853 51.975 53.050 -0.371 0.000 0.776 353 N CB 2.628 40.911 38.487 -0.340 0.000 1.501 353 N HN 0.376 nan 8.380 nan 0.000 0.474 354 K N 1.561 121.736 120.400 -0.376 0.000 2.412 354 K HA 0.058 4.378 4.320 -0.000 0.000 0.281 354 K C -1.128 175.255 176.600 -0.360 0.000 1.027 354 K CA 0.136 56.252 56.287 -0.284 0.000 0.989 354 K CB 0.118 32.545 32.500 -0.121 0.000 0.935 354 K HN 0.491 nan 8.250 nan 0.000 0.475 355 Y N 1.942 122.239 120.300 -0.005 0.000 2.342 355 Y HA 0.173 4.723 4.550 -0.000 0.000 0.334 355 Y C 1.305 177.202 175.900 -0.006 0.000 1.067 355 Y CA -0.457 57.639 58.100 -0.006 0.000 1.128 355 Y CB 2.155 40.612 38.460 -0.004 0.000 1.200 355 Y HN 0.599 nan 8.280 nan 0.000 0.464 356 T N 1.349 115.986 114.554 0.138 0.000 2.978 356 T HA 0.061 4.411 4.350 -0.000 0.000 0.248 356 T C -1.220 173.522 174.700 0.070 0.000 1.018 356 T CA -0.007 62.139 62.100 0.078 0.000 1.026 356 T CB -0.402 68.488 68.868 0.038 0.000 1.032 356 T HN 0.458 nan 8.240 nan 0.000 0.485 357 P HA 0.046 nan 4.420 nan 0.000 0.236 357 P C -0.215 177.102 177.300 0.029 0.000 1.172 357 P CA 1.031 64.162 63.100 0.051 0.000 0.759 357 P CB -0.083 31.652 31.700 0.057 0.000 0.843 358 D N -0.878 119.543 120.400 0.035 0.000 2.380 358 D HA 0.042 4.682 4.640 -0.000 0.000 0.212 358 D C 0.104 176.413 176.300 0.015 0.000 1.021 358 D CA 0.669 54.676 54.000 0.011 0.000 0.884 358 D CB 0.271 41.070 40.800 -0.002 0.000 1.001 358 D HN 0.193 nan 8.370 nan 0.000 0.506 359 D N -1.489 118.926 120.400 0.026 0.000 2.966 359 D HA 0.373 5.012 4.640 -0.000 0.000 0.222 359 D C -0.324 175.988 176.300 0.019 0.000 1.292 359 D CA -0.342 53.670 54.000 0.019 0.000 0.907 359 D CB 1.492 42.303 40.800 0.019 0.000 1.621 359 D HN -0.230 nan 8.370 nan 0.000 0.557 360 S N 1.326 117.033 115.700 0.012 0.000 2.769 360 S HA 0.254 4.724 4.470 -0.000 0.000 0.258 360 S C -0.167 174.435 174.600 0.003 0.000 1.080 360 S CA -0.032 58.173 58.200 0.009 0.000 0.943 360 S CB 1.144 64.350 63.200 0.009 0.000 0.893 360 S HN 0.541 nan 8.310 nan 0.000 0.490 361 T N 1.712 116.268 114.554 0.003 0.000 3.109 361 T HA 0.598 4.948 4.350 -0.000 0.000 0.311 361 T C -0.098 174.603 174.700 0.002 0.000 1.011 361 T CA -0.517 61.583 62.100 -0.000 0.000 1.026 361 T CB 1.748 70.613 68.868 -0.003 0.000 1.047 361 T HN 0.280 nan 8.240 nan 0.000 0.448 362 G N 0.990 109.792 108.800 0.003 0.000 2.557 362 G HA2 0.639 4.599 3.960 -0.000 0.000 0.302 362 G HA3 0.639 4.599 3.960 -0.000 0.000 0.302 362 G C 0.284 175.187 174.900 0.004 0.000 1.311 362 G CA -0.710 44.393 45.100 0.004 0.000 1.030 362 G HN 0.860 nan 8.290 nan 0.000 0.509 363 G N -1.277 107.525 108.800 0.005 0.000 2.358 363 G HA2 0.459 4.419 3.960 -0.000 0.000 0.273 363 G HA3 0.459 4.419 3.960 -0.000 0.000 0.273 363 G C 0.684 175.588 174.900 0.007 0.000 1.215 363 G CA 0.069 45.172 45.100 0.005 0.000 0.910 363 G HN 0.959 nan 8.290 nan 0.000 0.467 364 L N 1.039 122.267 121.223 0.008 0.000 4.733 364 L HA -0.212 4.128 4.340 -0.000 0.000 0.388 364 L C 1.714 178.591 176.870 0.012 0.000 0.773 364 L CA 2.151 56.997 54.840 0.010 0.000 2.353 364 L CB -1.710 40.355 42.059 0.010 0.000 1.139 364 L HN 0.553 nan 8.230 nan 0.000 0.635 365 T N 0.313 114.873 114.554 0.010 0.000 3.121 365 T HA 0.320 4.670 4.350 -0.000 0.000 0.256 365 T C 0.658 175.365 174.700 0.012 0.000 0.942 365 T CA 1.124 63.230 62.100 0.012 0.000 1.158 365 T CB 0.348 69.222 68.868 0.009 0.000 0.963 365 T HN 0.536 nan 8.240 nan 0.000 0.660 366 T N 1.735 116.300 114.554 0.018 0.000 2.168 366 T HA 0.244 4.594 4.350 -0.000 0.000 0.169 366 T C 0.225 174.947 174.700 0.037 0.000 0.707 366 T CA -0.100 62.013 62.100 0.021 0.000 1.189 366 T CB 0.075 68.955 68.868 0.020 0.000 2.706 366 T HN 0.332 nan 8.240 nan 0.000 0.405 367 N N 0.949 119.681 118.700 0.054 0.000 2.708 367 N HA -0.119 4.620 4.740 -0.000 0.000 0.249 367 N C -0.645 174.930 175.510 0.108 0.000 1.097 367 N CA 1.012 54.111 53.050 0.081 0.000 0.710 367 N CB -1.484 37.042 38.487 0.066 0.000 1.032 367 N HN 0.890 nan 8.380 nan 0.000 0.551 368 A N -0.654 122.220 122.820 0.090 0.000 2.527 368 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 368 A C -2.482 175.082 177.584 -0.034 0.000 1.117 368 A CA -1.089 50.985 52.037 0.061 0.000 0.723 368 A CB 1.142 20.148 19.000 0.010 0.000 1.313 368 A HN 0.113 nan 8.150 nan 0.000 0.411 369 P HA 0.434 nan 4.420 nan 0.000 0.272 369 P C -2.565 174.327 177.300 -0.681 0.000 1.230 369 P CA -0.878 61.754 63.100 -0.780 0.000 0.788 369 P CB -0.449 30.803 31.700 -0.747 0.000 0.949 370 P HA -0.010 nan 4.420 nan 0.000 0.266 370 P C 0.466 177.592 177.300 -0.289 0.000 1.195 370 P CA 0.159 62.873 63.100 -0.645 0.000 0.768 370 P CB 0.281 31.408 31.700 -0.954 0.000 0.838 371 Q N 1.200 120.935 119.800 -0.108 0.000 2.408 371 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 371 Q C 0.955 177.003 176.000 0.081 0.000 0.919 371 Q CA 0.163 55.964 55.803 -0.005 0.000 0.932 371 Q CB -0.020 28.703 28.738 -0.024 0.000 1.058 371 Q HN 0.468 nan 8.270 nan 0.000 0.517 372 G N 1.161 110.041 108.800 0.132 0.000 2.531 372 G HA2 0.380 4.339 3.960 -0.000 0.000 0.281 372 G HA3 0.380 4.339 3.960 -0.000 0.000 0.281 372 G C -0.077 175.057 174.900 0.391 0.000 1.382 372 G CA -0.925 44.294 45.100 0.198 0.000 1.045 372 G HN 0.160 nan 8.290 nan 0.000 0.533 373 R N -0.501 120.210 120.500 0.352 0.000 2.659 373 R HA 0.175 4.515 4.340 -0.000 0.000 0.418 373 R C -0.757 175.917 176.300 0.624 0.000 1.076 373 R CA -0.442 55.912 56.100 0.424 0.000 1.093 373 R CB 0.648 31.056 30.300 0.180 0.000 1.400 373 R HN 0.438 nan 8.270 nan 0.000 0.583 374 D N 1.056 121.765 120.400 0.514 0.000 2.383 374 D HA -0.020 4.620 4.640 -0.000 0.000 0.252 374 D C 1.616 178.096 176.300 0.300 0.000 1.166 374 D CA -0.094 54.111 54.000 0.342 0.000 0.879 374 D CB 1.517 42.439 40.800 0.204 0.000 1.164 374 D HN -0.042 nan 8.370 nan 0.000 0.462 375 V N 2.885 122.713 119.914 -0.144 0.000 2.324 375 V HA -0.255 3.865 4.120 -0.000 0.000 0.250 375 V C 2.291 178.277 176.094 -0.180 0.000 1.060 375 V CA 1.519 63.438 62.300 -0.637 0.000 1.042 375 V CB -1.119 30.172 31.823 -0.886 0.000 0.650 375 V HN 0.499 nan 8.190 nan 0.000 0.450 376 V N 0.656 120.533 119.914 -0.062 0.000 2.343 376 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 376 V C 2.678 178.812 176.094 0.068 0.000 1.051 376 V CA 2.311 64.610 62.300 -0.001 0.000 1.036 376 V CB -0.916 30.907 31.823 -0.000 0.000 0.654 376 V HN 0.591 nan 8.190 nan 0.000 0.451 377 E N -1.010 119.245 120.200 0.092 0.000 2.072 377 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 377 E C 2.068 178.722 176.600 0.090 0.000 0.985 377 E CA 1.645 58.078 56.400 0.055 0.000 0.801 377 E CB -0.227 29.465 29.700 -0.014 0.000 0.750 377 E HN 0.719 nan 8.360 nan 0.000 0.452 378 W N 1.099 122.496 121.300 0.161 0.000 2.409 378 W HA -0.033 4.627 4.660 -0.000 0.000 0.299 378 W C 2.111 178.842 176.519 0.353 0.000 1.203 378 W CA 0.452 57.971 57.345 0.290 0.000 1.298 378 W CB -0.292 29.373 29.460 0.342 0.000 1.127 378 W HN 0.008 nan 8.180 nan 0.000 0.528 379 L N -0.278 121.169 121.223 0.373 0.000 2.083 379 L HA -0.133 4.206 4.340 -0.000 0.000 0.209 379 L C 2.644 179.685 176.870 0.286 0.000 1.083 379 L CA 1.500 56.519 54.840 0.299 0.000 0.752 379 L CB -1.343 40.789 42.059 0.122 0.000 0.899 379 L HN 0.133 nan 8.230 nan 0.000 0.433 380 G N -0.882 108.050 108.800 0.219 0.000 2.418 380 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 380 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 380 G C 1.285 176.303 174.900 0.198 0.000 1.158 380 G CA 0.550 45.745 45.100 0.159 0.000 0.771 380 G HN 0.527 nan 8.290 nan 0.000 0.545 381 W N 0.517 121.859 121.300 0.071 0.000 2.381 381 W HA 0.036 4.696 4.660 -0.001 0.000 0.301 381 W C 1.998 178.634 176.519 0.193 0.000 1.205 381 W CA 1.088 58.469 57.345 0.059 0.000 1.285 381 W CB -0.341 29.070 29.460 -0.081 0.000 1.133 381 W HN 0.091 nan 8.180 nan 0.000 0.521 382 F N 1.607 121.679 119.950 0.204 0.000 2.171 382 F HA -0.121 4.406 4.527 -0.000 0.000 0.300 382 F C 2.361 178.093 175.800 -0.113 0.000 1.090 382 F CA 2.269 60.269 58.000 -0.001 0.000 1.293 382 F CB -0.767 38.407 39.000 0.290 0.000 1.013 382 F HN 0.008 nan 8.300 nan 0.000 0.486 383 E N -0.390 119.771 120.200 -0.064 0.000 2.208 383 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 383 E C 1.555 178.032 176.600 -0.205 0.000 0.988 383 E CA 1.018 57.318 56.400 -0.166 0.000 0.828 383 E CB -0.042 29.633 29.700 -0.041 0.000 0.763 383 E HN 0.356 nan 8.360 nan 0.000 0.478 384 D N 0.463 120.742 120.400 -0.201 0.000 2.178 384 D HA -0.121 4.518 4.640 -0.000 0.000 0.202 384 D C 1.202 177.315 176.300 -0.312 0.000 0.974 384 D CA 0.786 54.655 54.000 -0.218 0.000 0.841 384 D CB -0.047 40.641 40.800 -0.187 0.000 0.953 384 D HN 0.067 nan 8.370 nan 0.000 0.478 385 Q N 0.421 119.933 119.800 -0.480 0.000 2.291 385 Q HA 0.081 4.421 4.340 -0.000 0.000 0.211 385 Q C -0.387 175.365 176.000 -0.413 0.000 0.925 385 Q CA -0.082 55.428 55.803 -0.489 0.000 0.949 385 Q CB -0.632 27.679 28.738 -0.712 0.000 1.015 385 Q HN 0.134 nan 8.270 nan 0.000 0.477 386 N N 0.267 118.754 118.700 -0.355 0.000 2.708 386 N HA -0.283 4.456 4.740 -0.000 0.000 0.251 386 N C -0.694 174.579 175.510 -0.394 0.000 1.123 386 N CA 1.037 53.910 53.050 -0.294 0.000 0.739 386 N CB -0.750 37.623 38.487 -0.191 0.000 1.113 386 N HN 0.349 nan 8.380 nan 0.000 0.561 387 R N -3.018 117.038 120.500 -0.740 0.000 3.953 387 R HA -0.214 4.126 4.340 -0.000 0.000 0.340 387 R C -0.787 175.098 176.300 -0.690 0.000 1.195 387 R CA 1.191 56.622 56.100 -1.115 0.000 0.929 387 R CB -1.191 28.825 30.300 -0.474 0.000 1.402 387 R HN 0.266 nan 8.270 nan 0.000 0.540 388 K N 0.901 121.046 120.400 -0.426 0.000 2.292 388 K HA 0.388 4.708 4.320 -0.000 0.000 0.257 388 K C -2.414 174.247 176.600 0.101 0.000 0.940 388 K CA -2.139 54.117 56.287 -0.051 0.000 0.811 388 K CB 1.852 34.327 32.500 -0.043 0.000 1.120 388 K HN -0.223 nan 8.250 nan 0.000 0.428 389 P HA -0.058 nan 4.420 nan 0.000 0.266 389 P C -0.127 177.253 177.300 0.133 0.000 1.193 389 P CA 0.203 63.469 63.100 0.276 0.000 0.770 389 P CB 0.328 32.165 31.700 0.228 0.000 0.836 390 T N 0.019 114.635 114.554 0.103 0.000 2.899 390 T HA 0.292 4.642 4.350 -0.000 0.000 0.284 390 T C -1.869 172.863 174.700 0.054 0.000 1.004 390 T CA -1.929 60.212 62.100 0.069 0.000 1.043 390 T CB 0.550 69.487 68.868 0.116 0.000 1.013 390 T HN 0.130 nan 8.240 nan 0.000 0.518 391 P HA -0.126 nan 4.420 nan 0.000 0.217 391 P C 0.979 178.320 177.300 0.069 0.000 1.151 391 P CA 1.234 64.372 63.100 0.064 0.000 0.849 391 P CB 0.006 31.745 31.700 0.065 0.000 0.787 392 D N -1.956 118.494 120.400 0.083 0.000 2.149 392 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 392 D C 1.916 178.238 176.300 0.036 0.000 0.972 392 D CA 0.920 54.992 54.000 0.120 0.000 0.835 392 D CB -0.403 40.522 40.800 0.209 0.000 0.966 392 D HN 0.017 nan 8.370 nan 0.000 0.476 393 M N -0.631 118.841 119.600 -0.214 0.000 2.117 393 M HA -0.158 4.322 4.480 -0.000 0.000 0.262 393 M C 1.803 178.039 176.300 -0.107 0.000 1.065 393 M CA 0.983 56.015 55.300 -0.446 0.000 1.114 393 M CB -0.050 32.304 32.600 -0.410 0.000 1.361 393 M HN 0.155 nan 8.290 nan 0.000 0.408 394 M N -0.399 119.188 119.600 -0.022 0.000 2.132 394 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 394 M C 2.096 178.416 176.300 0.034 0.000 1.065 394 M CA 1.589 56.902 55.300 0.022 0.000 1.122 394 M CB -1.352 31.298 32.600 0.083 0.000 1.365 394 M HN 0.219 nan 8.290 nan 0.000 0.411 395 Q N -0.921 118.920 119.800 0.069 0.000 2.167 395 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 395 Q C 2.007 178.053 176.000 0.077 0.000 0.970 395 Q CA 1.360 57.207 55.803 0.074 0.000 0.855 395 Q CB -0.746 28.045 28.738 0.088 0.000 0.911 395 Q HN 0.611 nan 8.270 nan 0.000 0.438 396 Y N 1.009 121.313 120.300 0.007 0.000 2.097 396 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 396 Y C 2.220 178.067 175.900 -0.088 0.000 1.152 396 Y CA 1.996 60.104 58.100 0.013 0.000 1.136 396 Y CB -0.380 38.170 38.460 0.149 0.000 0.975 396 Y HN 0.103 nan 8.280 nan 0.000 0.498 397 A N 0.308 123.063 122.820 -0.108 0.000 1.902 397 A HA -0.239 4.080 4.320 -0.000 0.000 0.217 397 A C 2.185 179.644 177.584 -0.208 0.000 1.181 397 A CA 2.055 53.860 52.037 -0.387 0.000 0.623 397 A CB -0.849 17.509 19.000 -1.070 0.000 0.818 397 A HN 0.537 nan 8.150 nan 0.000 0.443 398 K N 0.037 120.393 120.400 -0.074 0.000 2.020 398 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 398 K C 2.084 178.657 176.600 -0.046 0.000 1.050 398 K CA 2.047 58.341 56.287 0.012 0.000 0.929 398 K CB -0.320 32.201 32.500 0.036 0.000 0.714 398 K HN 0.424 nan 8.250 nan 0.000 0.443 399 R N -0.428 120.009 120.500 -0.105 0.000 2.148 399 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 399 R C 2.287 178.479 176.300 -0.179 0.000 1.103 399 R CA 1.017 57.038 56.100 -0.131 0.000 0.983 399 R CB -0.292 29.922 30.300 -0.143 0.000 0.874 399 R HN 0.372 nan 8.270 nan 0.000 0.451 400 A N 0.529 123.193 122.820 -0.260 0.000 2.014 400 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 400 A C 2.037 179.547 177.584 -0.123 0.000 1.163 400 A CA 1.414 53.298 52.037 -0.255 0.000 0.652 400 A CB 0.020 18.805 19.000 -0.357 0.000 0.808 400 A HN 0.259 nan 8.150 nan 0.000 0.449 401 V N -3.171 116.706 119.914 -0.062 0.000 3.635 401 V HA 0.104 4.223 4.120 -0.000 0.000 0.266 401 V C 1.956 178.046 176.094 -0.005 0.000 1.316 401 V CA 0.851 63.148 62.300 -0.004 0.000 1.060 401 V CB -0.657 31.212 31.823 0.076 0.000 0.820 401 V HN 0.561 nan 8.190 nan 0.000 0.447 402 M N 0.444 120.035 119.600 -0.015 0.000 2.460 402 M HA 0.064 4.544 4.480 -0.000 0.000 0.263 402 M C 1.589 177.878 176.300 -0.018 0.000 1.071 402 M CA 2.038 57.331 55.300 -0.011 0.000 1.096 402 M CB -0.562 32.031 32.600 -0.011 0.000 1.408 402 M HN 0.242 nan 8.290 nan 0.000 0.463 403 S N 1.161 116.845 115.700 -0.027 0.000 2.524 403 S HA 0.295 4.764 4.470 -0.000 0.000 0.215 403 S C 0.398 174.984 174.600 -0.024 0.000 0.986 403 S CA -0.504 57.679 58.200 -0.027 0.000 0.911 403 S CB -0.156 63.023 63.200 -0.035 0.000 0.805 403 S HN 0.504 nan 8.310 nan 0.000 0.501 404 L N 2.376 123.586 121.223 -0.021 0.000 2.292 404 L HA 0.607 4.946 4.340 -0.000 0.000 0.284 404 L C -0.171 176.692 176.870 -0.013 0.000 1.065 404 L CA -0.502 54.327 54.840 -0.018 0.000 0.806 404 L CB 0.079 42.128 42.059 -0.017 0.000 1.175 404 L HN 0.048 nan 8.230 nan 0.000 0.431 405 Q N 1.379 121.171 119.800 -0.013 0.000 2.416 405 Q HA 0.753 5.093 4.340 -0.000 0.000 0.279 405 Q C 0.265 176.258 176.000 -0.011 0.000 1.101 405 Q CA -0.860 54.936 55.803 -0.012 0.000 0.830 405 Q CB 1.832 30.562 28.738 -0.012 0.000 1.402 405 Q HN 1.062 nan 8.270 nan 0.000 0.445 406 G N 1.187 109.982 108.800 -0.009 0.000 2.298 406 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.287 406 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.287 406 G C -0.515 174.381 174.900 -0.006 0.000 1.075 406 G CA -0.018 45.077 45.100 -0.009 0.000 0.960 406 G HN 0.426 nan 8.290 nan 0.000 0.502 407 L N -0.393 120.828 121.223 -0.003 0.000 2.350 407 L HA 0.574 4.914 4.340 -0.000 0.000 0.275 407 L C 1.317 178.190 176.870 0.005 0.000 1.099 407 L CA -0.886 53.956 54.840 0.002 0.000 0.808 407 L CB 0.812 42.875 42.059 0.006 0.000 1.149 407 L HN 0.287 nan 8.230 nan 0.000 0.442 408 R N 1.249 121.754 120.500 0.009 0.000 2.546 408 R HA 0.335 4.675 4.340 -0.000 0.000 0.266 408 R C -0.387 175.925 176.300 0.020 0.000 1.086 408 R CA -0.834 55.273 56.100 0.011 0.000 1.160 408 R CB 0.661 30.968 30.300 0.011 0.000 1.138 408 R HN 0.501 nan 8.270 nan 0.000 0.567 409 E N 1.382 121.593 120.200 0.018 0.000 2.390 409 E HA -0.030 4.320 4.350 -0.000 0.000 0.261 409 E C -0.230 176.392 176.600 0.037 0.000 1.076 409 E CA -0.150 56.264 56.400 0.024 0.000 0.905 409 E CB 0.688 30.398 29.700 0.016 0.000 0.984 409 E HN 0.360 nan 8.360 nan 0.000 0.427 410 K N 0.405 120.834 120.400 0.048 0.000 3.071 410 K HA -0.175 4.145 4.320 -0.000 0.000 0.265 410 K C -0.965 175.689 176.600 0.089 0.000 1.060 410 K CA 1.130 57.456 56.287 0.065 0.000 0.767 410 K CB -1.847 30.683 32.500 0.051 0.000 1.241 410 K HN 0.624 nan 8.250 nan 0.000 0.486 411 T N -2.985 111.626 114.554 0.095 0.000 2.932 411 T HA 0.555 4.905 4.350 -0.000 0.000 0.289 411 T C 1.483 176.260 174.700 0.128 0.000 1.039 411 T CA -0.813 61.347 62.100 0.101 0.000 1.024 411 T CB 1.173 70.080 68.868 0.065 0.000 1.090 411 T HN -0.063 nan 8.240 nan 0.000 0.496 412 I N 1.131 121.758 120.570 0.095 0.000 2.361 412 I HA -0.036 4.134 4.170 -0.000 0.000 0.251 412 I C 2.660 178.825 176.117 0.079 0.000 1.133 412 I CA 1.795 63.123 61.300 0.048 0.000 1.413 412 I CB -1.872 36.070 38.000 -0.096 0.000 1.073 412 I HN 0.973 nan 8.210 nan 0.000 0.424 413 G N 0.821 109.653 108.800 0.053 0.000 2.421 413 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.216 413 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.216 413 G C 1.826 176.761 174.900 0.059 0.000 1.171 413 G CA 0.647 45.773 45.100 0.044 0.000 0.775 413 G HN 0.325 nan 8.290 nan 0.000 0.543 414 K N -0.706 119.733 120.400 0.065 0.000 2.097 414 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 414 K C 2.144 178.775 176.600 0.051 0.000 1.049 414 K CA 1.111 57.426 56.287 0.047 0.000 0.933 414 K CB -0.324 32.203 32.500 0.044 0.000 0.717 414 K HN 0.404 nan 8.250 nan 0.000 0.442 415 Y N 0.755 121.049 120.300 -0.010 0.000 2.114 415 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 415 Y C 2.030 177.886 175.900 -0.074 0.000 1.143 415 Y CA 1.914 60.001 58.100 -0.022 0.000 1.135 415 Y CB -0.393 38.108 38.460 0.069 0.000 0.980 415 Y HN 0.133 nan 8.280 nan 0.000 0.499 416 A N 0.285 123.177 122.820 0.120 0.000 1.902 416 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 416 A C 2.243 179.801 177.584 -0.044 0.000 1.181 416 A CA 2.008 54.073 52.037 0.046 0.000 0.623 416 A CB -0.803 18.331 19.000 0.224 0.000 0.818 416 A HN 0.548 nan 8.150 nan 0.000 0.443 417 K N -0.125 120.267 120.400 -0.012 0.000 2.057 417 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 417 K C 1.418 177.965 176.600 -0.088 0.000 1.049 417 K CA 1.611 57.889 56.287 -0.015 0.000 0.931 417 K CB -0.195 32.301 32.500 -0.006 0.000 0.714 417 K HN 0.343 nan 8.250 nan 0.000 0.440 418 S N 0.765 116.371 115.700 -0.156 0.000 2.754 418 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 418 S C 0.604 175.000 174.600 -0.340 0.000 0.951 418 S CA 0.096 58.176 58.200 -0.199 0.000 0.954 418 S CB 0.105 63.203 63.200 -0.171 0.000 0.780 418 S HN 0.300 nan 8.310 nan 0.000 0.509 419 E N -0.968 118.956 120.200 -0.460 0.000 2.467 419 E HA 0.199 4.548 4.350 -0.000 0.000 0.213 419 E C 0.118 176.377 176.600 -0.567 0.000 0.823 419 E CA 0.447 56.434 56.400 -0.688 0.000 1.233 419 E CB 0.350 29.328 29.700 -1.203 0.000 1.233 419 E HN 0.467 nan 8.360 nan 0.000 0.585 420 F N 0.484 120.393 119.950 -0.067 0.000 2.740 420 F HA 0.200 4.727 4.527 -0.000 0.000 0.304 420 F C 0.732 176.516 175.800 -0.025 0.000 1.098 420 F CA -0.405 57.579 58.000 -0.027 0.000 1.258 420 F CB 0.487 39.481 39.000 -0.011 0.000 1.061 420 F HN -0.205 nan 8.300 nan 0.000 0.598 421 D N 2.518 122.984 120.400 0.110 0.000 2.494 421 D HA 0.290 4.930 4.640 -0.000 0.000 0.217 421 D C -0.244 176.071 176.300 0.024 0.000 1.153 421 D CA 0.199 54.234 54.000 0.058 0.000 0.954 421 D CB -0.307 40.512 40.800 0.031 0.000 1.034 421 D HN 0.404 nan 8.370 nan 0.000 0.518 422 K N 0.000 120.422 120.400 0.037 0.000 2.780 422 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 422 K CA 0.000 56.299 56.287 0.020 0.000 0.838 422 K CB 0.000 32.501 32.500 0.002 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543