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 2q2e_1_B DATA FIRST_RESID 11 DATA SEQUENCE KKQKSISVAE FFEKNRQILG FDSAPRSLIT TVKEAVDNAL DACEEAGILP DATA SEQUENCE DILVQVERTG PDYVTVIIED NGPGIVREQI PKVFAKLLYG XXFHALKXSR DATA SEQUENCE GQQGIGISAA VLYAQMTAGR HTKILSKTSP TAPAHYYELM INTSTNEPDI DATA SEQUENCE LVDEVRDWFR PHGTQIELEM RAAYVKGRRQ SIYEYLKATA IVNPHARITL DATA SEQUENCE IDPDGNEEVF ERATDKMPEP AEEILPHPEG IELGTLMKML HYTEXXXXXP DATA SEQUENCE FLRYSFCKXX LLTAEEICKA AGLDPEIDPH ALGRHEARKL IEAFEKVKIM DATA SEQUENCE APPTDCLSPI GEDLIYRGLE KETTVDFIAT STRKPAVYSG NPFVVEVGMA DATA SEQUENCE YGGNLPKEEK ISIMRFANRV PLLYQQGGCV TTHAVEDIKW KQYGLNQPGG DATA SEQUENCE GIPVGPVILL IHVASINVPF TSESKDAIAD IPVIKEEIDL AIKEVARKLK DATA SEQUENCE HYLSKQSNLK KRREKEIIIT KVLPKLAAKV AHVLEKDVPD INPVVAKIMG DATA SEQUENCE NLLVHRVIKN NGDGTVDVAI KVKNXXXXAY SFRVHEMLPC KVXXXKPEPK DATA SEQUENCE VVTMGNDYDY VWDISASAGS SKVLSYKIES ASEEELQKLP QLIVEXXXXX DATA SEQUENCE XXTGAK 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.660 176.600 0.100 0.000 0.988 11 K CA 0.000 56.362 56.287 0.125 0.000 0.838 11 K CB 0.000 32.589 32.500 0.148 0.000 1.064 12 K N -1.974 118.460 120.400 0.056 0.000 1.230 12 K HA 0.224 4.544 4.320 -0.000 0.000 0.741 12 K C 0.698 177.311 176.600 0.023 0.000 1.952 12 K CA 2.645 58.941 56.287 0.016 0.000 1.413 12 K CB -2.083 30.375 32.500 -0.069 0.000 2.455 12 K HN 2.259 nan 8.250 nan 0.000 0.451 13 Q N 0.198 119.989 119.800 -0.016 0.000 2.155 13 Q HA 0.629 4.969 4.340 -0.000 0.000 0.273 13 Q C 1.485 177.385 176.000 -0.166 0.000 0.857 13 Q CA 1.299 57.043 55.803 -0.098 0.000 1.116 13 Q CB -1.001 27.685 28.738 -0.086 0.000 1.209 13 Q HN 2.715 nan 8.270 nan 0.000 0.460 14 K N -0.749 119.560 120.400 -0.152 0.000 2.527 14 K HA 0.043 4.363 4.320 -0.000 0.000 0.132 14 K C 1.291 177.822 176.600 -0.115 0.000 1.376 14 K CA 3.045 59.234 56.287 -0.163 0.000 0.777 14 K CB -1.798 30.607 32.500 -0.160 0.000 0.514 14 K HN 2.083 nan 8.250 nan 0.000 1.025 15 S N -1.983 113.662 115.700 -0.091 0.000 6.019 15 S HA 0.602 5.072 4.470 -0.000 0.000 0.113 15 S C 0.270 174.847 174.600 -0.039 0.000 1.136 15 S CA 0.638 58.802 58.200 -0.060 0.000 1.404 15 S CB 0.750 63.923 63.200 -0.045 0.000 2.048 15 S HN 1.258 nan 8.310 nan 0.000 0.602 16 I N 2.109 122.662 120.570 -0.028 0.000 2.649 16 I HA 0.607 4.777 4.170 -0.000 0.000 0.275 16 I C -1.036 175.081 176.117 0.001 0.000 1.153 16 I CA -0.257 61.037 61.300 -0.010 0.000 1.069 16 I CB 1.488 39.484 38.000 -0.007 0.000 1.227 16 I HN 0.331 nan 8.210 nan 0.000 0.505 17 S N 2.986 118.696 115.700 0.018 0.000 2.720 17 S HA 0.215 4.685 4.470 -0.000 0.000 0.318 17 S C 0.048 174.702 174.600 0.088 0.000 0.872 17 S CA -0.457 57.769 58.200 0.043 0.000 0.794 17 S CB 0.947 64.169 63.200 0.036 0.000 1.009 17 S HN 0.357 nan 8.310 nan 0.000 0.491 18 V N 2.664 122.635 119.914 0.095 0.000 2.840 18 V HA 0.557 4.677 4.120 -0.000 0.000 0.234 18 V C 2.288 178.463 176.094 0.135 0.000 1.159 18 V CA 1.052 63.424 62.300 0.120 0.000 1.194 18 V CB -1.117 30.741 31.823 0.059 0.000 0.971 18 V HN 1.045 nan 8.190 nan 0.000 0.494 19 A N 0.309 123.184 122.820 0.092 0.000 1.898 19 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 19 A C 2.209 179.906 177.584 0.189 0.000 1.181 19 A CA 1.866 53.962 52.037 0.098 0.000 0.620 19 A CB -0.668 18.366 19.000 0.056 0.000 0.819 19 A HN 0.690 nan 8.150 nan 0.000 0.442 20 E N -0.867 119.430 120.200 0.161 0.000 2.035 20 E HA -0.262 4.088 4.350 -0.000 0.000 0.204 20 E C 1.777 178.536 176.600 0.264 0.000 1.025 20 E CA 1.639 58.138 56.400 0.165 0.000 0.835 20 E CB -0.368 29.401 29.700 0.115 0.000 0.764 20 E HN 0.478 nan 8.360 nan 0.000 0.457 21 F N 0.885 120.891 119.950 0.093 0.000 2.127 21 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 21 F C 1.785 177.684 175.800 0.165 0.000 1.068 21 F CA 1.655 59.717 58.000 0.102 0.000 1.263 21 F CB -0.976 38.079 39.000 0.091 0.000 1.016 21 F HN 0.151 nan 8.300 nan 0.000 0.491 22 F N 1.232 121.253 119.950 0.119 0.000 2.016 22 F HA -0.068 4.459 4.527 -0.000 0.000 0.290 22 F C 2.619 178.449 175.800 0.051 0.000 1.166 22 F CA 1.919 59.911 58.000 -0.015 0.000 1.156 22 F CB -1.285 37.676 39.000 -0.065 0.000 0.995 22 F HN -0.019 nan 8.300 nan 0.000 0.477 23 E N 0.545 120.778 120.200 0.055 0.000 2.301 23 E HA -0.292 4.058 4.350 -0.000 0.000 0.202 23 E C 2.005 178.575 176.600 -0.049 0.000 1.017 23 E CA 1.697 58.055 56.400 -0.070 0.000 0.831 23 E CB -0.339 29.388 29.700 0.046 0.000 0.742 23 E HN 0.460 nan 8.360 nan 0.000 0.491 24 K N -0.701 119.720 120.400 0.036 0.000 2.242 24 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 24 K C 0.697 177.327 176.600 0.049 0.000 1.050 24 K CA 0.848 57.167 56.287 0.055 0.000 0.981 24 K CB 0.197 32.758 32.500 0.102 0.000 0.795 24 K HN 0.114 nan 8.250 nan 0.000 0.477 25 N N 0.765 119.503 118.700 0.064 0.000 2.273 25 N HA 0.050 4.790 4.740 -0.000 0.000 0.231 25 N C 0.379 175.830 175.510 -0.097 0.000 1.134 25 N CA -0.209 52.873 53.050 0.053 0.000 0.856 25 N CB 0.472 39.076 38.487 0.194 0.000 1.068 25 N HN 0.055 nan 8.380 nan 0.000 0.510 26 R N 0.890 121.262 120.500 -0.214 0.000 2.447 26 R HA -0.135 4.205 4.340 -0.000 0.000 0.215 26 R C 1.064 177.268 176.300 -0.160 0.000 1.130 26 R CA 1.100 56.978 56.100 -0.371 0.000 1.075 26 R CB 0.139 30.267 30.300 -0.287 0.000 0.824 26 R HN 0.326 nan 8.270 nan 0.000 0.484 27 Q N -1.050 118.704 119.800 -0.078 0.000 2.360 27 Q HA 0.038 4.378 4.340 -0.000 0.000 0.178 27 Q C 1.566 177.556 176.000 -0.018 0.000 0.673 27 Q CA 0.057 55.845 55.803 -0.024 0.000 0.896 27 Q CB -0.246 28.488 28.738 -0.008 0.000 1.234 27 Q HN 0.338 nan 8.270 nan 0.000 0.416 28 I N 1.698 122.265 120.570 -0.005 0.000 2.597 28 I HA -0.257 3.913 4.170 -0.000 0.000 0.262 28 I C 1.892 178.003 176.117 -0.010 0.000 1.194 28 I CA 0.879 62.182 61.300 0.005 0.000 1.437 28 I CB 0.078 38.098 38.000 0.033 0.000 1.096 28 I HN 0.201 nan 8.210 nan 0.000 0.451 29 L N 0.389 121.607 121.223 -0.008 0.000 2.130 29 L HA 0.221 4.561 4.340 -0.000 0.000 0.200 29 L C 0.838 177.663 176.870 -0.074 0.000 1.075 29 L CA 1.106 55.946 54.840 -0.001 0.000 0.768 29 L CB 0.097 42.205 42.059 0.083 0.000 0.933 29 L HN 0.416 nan 8.230 nan 0.000 0.451 30 G N -1.226 107.524 108.800 -0.083 0.000 2.421 30 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.360 30 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.360 30 G C -0.628 174.027 174.900 -0.408 0.000 1.219 30 G CA -0.441 44.510 45.100 -0.248 0.000 1.257 30 G HN 0.222 nan 8.290 nan 0.000 0.609 31 F N 0.219 120.079 119.950 -0.150 0.000 3.227 31 F HA 0.090 4.617 4.527 -0.000 0.000 0.400 31 F C 1.719 177.460 175.800 -0.098 0.000 1.114 31 F CA 0.215 58.098 58.000 -0.194 0.000 0.849 31 F CB 0.142 39.002 39.000 -0.233 0.000 1.654 31 F HN 0.475 nan 8.300 nan 0.000 0.501 32 D N 1.195 121.655 120.400 0.100 0.000 2.633 32 D HA -0.190 4.450 4.640 -0.000 0.000 0.206 32 D C 0.779 177.134 176.300 0.090 0.000 1.055 32 D CA 2.143 56.186 54.000 0.073 0.000 0.903 32 D CB 0.034 40.861 40.800 0.046 0.000 1.115 32 D HN 0.134 nan 8.370 nan 0.000 0.479 33 S N -1.846 113.899 115.700 0.074 0.000 2.690 33 S HA 0.612 5.082 4.470 -0.000 0.000 0.291 33 S C 0.991 175.642 174.600 0.085 0.000 1.138 33 S CA -0.370 57.871 58.200 0.068 0.000 1.013 33 S CB 1.605 64.823 63.200 0.031 0.000 1.053 33 S HN 0.439 nan 8.310 nan 0.000 0.539 34 A N 3.262 126.130 122.820 0.080 0.000 1.954 34 A HA -0.138 4.182 4.320 -0.000 0.000 0.222 34 A C -0.222 177.402 177.584 0.067 0.000 1.199 34 A CA 2.131 54.220 52.037 0.085 0.000 0.657 34 A CB -1.886 17.143 19.000 0.047 0.000 0.823 34 A HN 0.691 nan 8.150 nan 0.000 0.463 35 P HA -0.168 nan 4.420 nan 0.000 0.214 35 P C 1.519 178.832 177.300 0.021 0.000 1.162 35 P CA 1.435 64.546 63.100 0.017 0.000 0.874 35 P CB -0.208 31.490 31.700 -0.005 0.000 0.784 36 R N -0.077 120.443 120.500 0.032 0.000 2.299 36 R HA 0.074 4.414 4.340 -0.000 0.000 0.197 36 R C 2.048 178.267 176.300 -0.135 0.000 0.971 36 R CA 0.365 56.465 56.100 -0.001 0.000 1.030 36 R CB -0.116 30.242 30.300 0.097 0.000 0.932 36 R HN 0.102 nan 8.270 nan 0.000 0.477 37 S N 1.277 116.947 115.700 -0.050 0.000 2.343 37 S HA -0.184 4.286 4.470 -0.000 0.000 0.219 37 S C 1.753 176.272 174.600 -0.135 0.000 1.033 37 S CA 1.177 59.333 58.200 -0.074 0.000 1.014 37 S CB -0.267 63.015 63.200 0.136 0.000 0.915 37 S HN 0.324 nan 8.310 nan 0.000 0.435 38 L N 1.429 122.651 121.223 -0.001 0.000 1.976 38 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 38 L C 2.313 179.144 176.870 -0.065 0.000 1.071 38 L CA 1.410 56.270 54.840 0.034 0.000 0.746 38 L CB -0.358 41.782 42.059 0.134 0.000 0.890 38 L HN 0.304 nan 8.230 nan 0.000 0.432 39 I N -0.915 119.601 120.570 -0.091 0.000 2.236 39 I HA -0.398 3.772 4.170 -0.000 0.000 0.249 39 I C 2.128 178.031 176.117 -0.355 0.000 1.102 39 I CA 2.025 63.209 61.300 -0.192 0.000 1.365 39 I CB -0.107 37.782 38.000 -0.184 0.000 1.051 39 I HN 0.389 nan 8.210 nan 0.000 0.420 40 T N 0.165 114.464 114.554 -0.425 0.000 2.708 40 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 40 T C 1.747 176.192 174.700 -0.423 0.000 1.037 40 T CA 2.076 63.844 62.100 -0.553 0.000 1.146 40 T CB -0.448 67.870 68.868 -0.915 0.000 0.865 40 T HN 0.458 nan 8.240 nan 0.000 0.435 41 T N 1.909 116.271 114.554 -0.319 0.000 2.624 41 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 41 T C 2.101 176.718 174.700 -0.138 0.000 1.041 41 T CA 1.371 63.385 62.100 -0.143 0.000 1.159 41 T CB -0.612 68.248 68.868 -0.013 0.000 0.863 41 T HN 0.162 nan 8.240 nan 0.000 0.434 42 V N 1.420 121.248 119.914 -0.143 0.000 2.548 42 V HA -0.069 4.051 4.120 -0.000 0.000 0.249 42 V C 2.351 178.335 176.094 -0.184 0.000 1.055 42 V CA 1.322 63.557 62.300 -0.109 0.000 1.065 42 V CB -0.530 31.264 31.823 -0.049 0.000 0.681 42 V HN 0.456 nan 8.190 nan 0.000 0.462 43 K N -0.416 119.751 120.400 -0.388 0.000 2.442 43 K HA -0.199 4.121 4.320 -0.000 0.000 0.199 43 K C 1.722 178.217 176.600 -0.175 0.000 1.044 43 K CA 1.184 57.193 56.287 -0.464 0.000 0.941 43 K CB 0.190 32.366 32.500 -0.541 0.000 0.759 43 K HN 0.478 nan 8.250 nan 0.000 0.472 44 E N -0.238 119.871 120.200 -0.152 0.000 2.175 44 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 44 E C 1.921 178.476 176.600 -0.075 0.000 0.962 44 E CA 0.750 57.085 56.400 -0.107 0.000 0.981 44 E CB -0.982 28.638 29.700 -0.133 0.000 1.093 44 E HN 0.190 nan 8.360 nan 0.000 0.483 45 A N 1.781 124.546 122.820 -0.092 0.000 1.899 45 A HA -0.304 4.016 4.320 -0.000 0.000 0.230 45 A C 2.501 180.063 177.584 -0.037 0.000 1.593 45 A CA 3.057 55.049 52.037 -0.075 0.000 0.728 45 A CB -1.380 17.590 19.000 -0.050 0.000 0.848 45 A HN 0.147 nan 8.150 nan 0.000 0.490 46 V N 0.253 120.169 119.914 0.003 0.000 2.720 46 V HA -0.209 3.911 4.120 -0.000 0.000 0.256 46 V C 1.833 177.930 176.094 0.005 0.000 1.082 46 V CA 2.234 64.546 62.300 0.020 0.000 1.101 46 V CB -0.759 31.111 31.823 0.078 0.000 0.693 46 V HN 0.614 nan 8.190 nan 0.000 0.479 47 D N -0.831 119.575 120.400 0.010 0.000 2.216 47 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 47 D C 1.966 178.259 176.300 -0.011 0.000 0.960 47 D CA 0.412 54.415 54.000 0.005 0.000 0.861 47 D CB -0.334 40.480 40.800 0.024 0.000 0.985 47 D HN 0.349 nan 8.370 nan 0.000 0.493 48 N N 1.515 120.200 118.700 -0.026 0.000 2.061 48 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 48 N C 1.886 177.386 175.510 -0.016 0.000 1.030 48 N CA 1.472 54.507 53.050 -0.025 0.000 0.856 48 N CB -0.104 38.352 38.487 -0.053 0.000 1.023 48 N HN 0.097 nan 8.380 nan 0.000 0.424 49 A N 2.153 124.958 122.820 -0.024 0.000 1.859 49 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 49 A C 2.439 180.001 177.584 -0.037 0.000 1.209 49 A CA 1.426 53.445 52.037 -0.030 0.000 0.639 49 A CB -1.065 17.914 19.000 -0.035 0.000 0.835 49 A HN 0.270 nan 8.150 nan 0.000 0.450 50 L N -0.724 120.472 121.223 -0.044 0.000 2.079 50 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 50 L C 2.156 179.020 176.870 -0.010 0.000 1.081 50 L CA 1.591 56.400 54.840 -0.050 0.000 0.752 50 L CB -1.035 40.986 42.059 -0.062 0.000 0.896 50 L HN 0.329 nan 8.230 nan 0.000 0.433 51 D N 0.380 120.779 120.400 -0.002 0.000 2.123 51 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 51 D C 2.073 178.376 176.300 0.005 0.000 0.992 51 D CA 1.487 55.493 54.000 0.009 0.000 0.833 51 D CB -0.021 40.785 40.800 0.009 0.000 0.954 51 D HN 0.345 nan 8.370 nan 0.000 0.455 52 A N 0.893 123.711 122.820 -0.003 0.000 1.881 52 A HA -0.178 4.142 4.320 -0.000 0.000 0.208 52 A C 2.611 180.188 177.584 -0.011 0.000 1.264 52 A CA 1.703 53.736 52.037 -0.007 0.000 0.629 52 A CB -1.271 17.720 19.000 -0.015 0.000 0.906 52 A HN 0.388 nan 8.150 nan 0.000 0.476 53 C N -0.481 118.803 119.300 -0.027 0.000 2.320 53 C HA -0.267 4.193 4.460 -0.000 0.000 0.266 53 C C 2.407 177.403 174.990 0.010 0.000 1.119 53 C CA 1.559 60.563 59.018 -0.023 0.000 1.813 53 C CB -2.087 25.629 27.740 -0.041 0.000 2.057 53 C HN 0.755 nan 8.230 nan 0.000 0.433 54 E N 0.161 120.380 120.200 0.032 0.000 2.352 54 E HA -0.280 4.070 4.350 -0.000 0.000 0.203 54 E C 2.057 178.680 176.600 0.040 0.000 1.024 54 E CA 1.383 57.828 56.400 0.076 0.000 0.842 54 E CB -0.259 29.505 29.700 0.106 0.000 0.753 54 E HN 0.746 nan 8.360 nan 0.000 0.508 55 E N -0.882 119.329 120.200 0.019 0.000 2.033 55 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 55 E C 1.206 177.811 176.600 0.009 0.000 0.979 55 E CA 1.143 57.547 56.400 0.007 0.000 0.802 55 E CB 0.160 29.860 29.700 -0.000 0.000 0.763 55 E HN 0.205 nan 8.360 nan 0.000 0.449 56 A N -0.724 122.103 122.820 0.012 0.000 2.736 56 A HA 0.288 4.608 4.320 -0.000 0.000 0.222 56 A C 0.813 178.414 177.584 0.029 0.000 1.267 56 A CA 0.320 52.367 52.037 0.018 0.000 1.026 56 A CB 0.916 19.924 19.000 0.014 0.000 1.281 56 A HN 0.212 nan 8.150 nan 0.000 0.577 57 G N 1.452 110.267 108.800 0.026 0.000 4.222 57 G HA2 0.505 4.465 3.960 -0.000 0.000 0.301 57 G HA3 0.505 4.465 3.960 -0.000 0.000 0.301 57 G C 0.436 175.362 174.900 0.043 0.000 1.171 57 G CA -0.062 45.060 45.100 0.038 0.000 0.937 57 G HN 0.501 nan 8.290 nan 0.000 0.557 58 I N -1.269 119.331 120.570 0.050 0.000 8.622 58 I HA -0.241 3.929 4.170 -0.000 0.000 0.126 58 I C 0.777 176.917 176.117 0.039 0.000 1.742 58 I CA -0.345 60.987 61.300 0.055 0.000 2.190 58 I CB -0.569 37.465 38.000 0.056 0.000 3.655 58 I HN 0.300 nan 8.210 nan 0.000 0.214 59 L N 5.404 126.653 121.223 0.044 0.000 2.919 59 L HA 0.023 4.363 4.340 -0.000 0.000 0.289 59 L C -1.651 175.202 176.870 -0.028 0.000 1.050 59 L CA -0.214 54.628 54.840 0.003 0.000 1.071 59 L CB -0.129 41.943 42.059 0.022 0.000 1.499 59 L HN 0.421 nan 8.230 nan 0.000 0.443 60 P HA 0.195 nan 4.420 nan 0.000 0.285 60 P C -1.519 175.742 177.300 -0.065 0.000 1.259 60 P CA -0.461 62.597 63.100 -0.070 0.000 0.794 60 P CB 1.274 32.917 31.700 -0.094 0.000 0.940 61 D N 3.174 123.556 120.400 -0.029 0.000 2.185 61 D HA 0.449 5.089 4.640 -0.000 0.000 0.247 61 D C -0.513 175.786 176.300 -0.002 0.000 1.027 61 D CA -0.712 53.284 54.000 -0.007 0.000 0.861 61 D CB 1.343 42.156 40.800 0.022 0.000 1.202 61 D HN 0.268 nan 8.370 nan 0.000 0.453 62 I N 1.130 121.706 120.570 0.011 0.000 2.500 62 I HA 0.233 4.403 4.170 -0.000 0.000 0.286 62 I C -0.853 175.296 176.117 0.053 0.000 1.063 62 I CA -1.235 60.077 61.300 0.021 0.000 1.062 62 I CB 1.883 39.883 38.000 -0.000 0.000 1.223 62 I HN 0.237 nan 8.210 nan 0.000 0.435 63 L N 7.770 129.032 121.223 0.065 0.000 2.312 63 L HA 0.694 5.034 4.340 -0.000 0.000 0.281 63 L C -0.885 176.028 176.870 0.072 0.000 1.070 63 L CA -0.132 54.755 54.840 0.079 0.000 0.805 63 L CB 1.562 43.673 42.059 0.088 0.000 1.174 63 L HN 0.452 nan 8.230 nan 0.000 0.434 64 V N 5.806 125.762 119.914 0.070 0.000 2.559 64 V HA 0.360 4.480 4.120 -0.000 0.000 0.289 64 V C -0.219 175.891 176.094 0.026 0.000 1.036 64 V CA -0.372 61.960 62.300 0.053 0.000 0.887 64 V CB 1.537 33.397 31.823 0.061 0.000 1.022 64 V HN 0.959 nan 8.190 nan 0.000 0.442 65 Q N 3.314 123.118 119.800 0.007 0.000 2.239 65 Q HA 0.890 5.230 4.340 -0.000 0.000 0.193 65 Q C -1.178 174.764 176.000 -0.097 0.000 1.004 65 Q CA -0.533 55.247 55.803 -0.038 0.000 1.040 65 Q CB 2.241 30.976 28.738 -0.006 0.000 1.149 65 Q HN 0.794 nan 8.270 nan 0.000 0.535 66 V N -1.200 118.632 119.914 -0.136 0.000 3.384 66 V HA 0.275 4.395 4.120 -0.000 0.000 0.242 66 V C -1.351 174.674 176.094 -0.114 0.000 1.285 66 V CA -0.890 61.317 62.300 -0.155 0.000 0.991 66 V CB 0.529 32.146 31.823 -0.343 0.000 1.021 66 V HN 0.786 nan 8.190 nan 0.000 0.491 67 E N 2.816 122.999 120.200 -0.028 0.000 2.314 67 E HA 0.597 4.947 4.350 -0.000 0.000 0.262 67 E C -0.192 176.430 176.600 0.036 0.000 1.093 67 E CA -1.023 55.379 56.400 0.004 0.000 0.908 67 E CB 1.785 31.497 29.700 0.021 0.000 1.091 67 E HN 0.728 nan 8.360 nan 0.000 0.425 68 R N 0.997 121.527 120.500 0.050 0.000 2.221 68 R HA 0.163 4.503 4.340 -0.000 0.000 0.327 68 R C -1.000 175.346 176.300 0.077 0.000 1.033 68 R CA -0.178 55.967 56.100 0.075 0.000 0.887 68 R CB 0.500 30.844 30.300 0.074 0.000 1.057 68 R HN 0.590 nan 8.270 nan 0.000 0.455 69 T N 1.779 116.394 114.554 0.103 0.000 2.833 69 T HA 0.594 4.944 4.350 -0.000 0.000 0.297 69 T C 0.576 175.360 174.700 0.140 0.000 1.015 69 T CA -0.050 62.111 62.100 0.102 0.000 0.963 69 T CB 1.522 70.450 68.868 0.101 0.000 0.955 69 T HN 0.929 nan 8.240 nan 0.000 0.449 70 G N 5.074 113.937 108.800 0.105 0.000 2.641 70 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.254 70 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.254 70 G C -1.650 173.336 174.900 0.143 0.000 1.315 70 G CA -0.200 44.975 45.100 0.125 0.000 0.907 70 G HN 0.645 nan 8.290 nan 0.000 0.572 71 P HA 0.130 nan 4.420 nan 0.000 0.215 71 P C 0.868 178.217 177.300 0.081 0.000 1.157 71 P CA 2.119 65.288 63.100 0.116 0.000 0.868 71 P CB 0.104 31.878 31.700 0.124 0.000 0.788 72 D N -4.125 116.320 120.400 0.074 0.000 2.969 72 D HA 0.133 4.773 4.640 -0.000 0.000 0.317 72 D C -1.072 175.108 176.300 -0.200 0.000 1.650 72 D CA -0.310 53.652 54.000 -0.063 0.000 0.789 72 D CB -0.250 40.472 40.800 -0.130 0.000 1.277 72 D HN -0.062 nan 8.370 nan 0.000 0.463 73 Y N -0.874 119.461 120.300 0.057 0.000 2.567 73 Y HA 0.764 5.314 4.550 -0.000 0.000 0.333 73 Y C 0.226 176.171 175.900 0.075 0.000 1.106 73 Y CA -0.897 57.240 58.100 0.062 0.000 1.157 73 Y CB 1.908 40.392 38.460 0.040 0.000 1.277 73 Y HN -0.261 nan 8.280 nan 0.000 0.490 74 V N 0.082 120.144 119.914 0.247 0.000 3.087 74 V HA 0.500 4.620 4.120 -0.000 0.000 0.306 74 V C -0.952 175.228 176.094 0.144 0.000 1.187 74 V CA -1.167 61.234 62.300 0.168 0.000 0.999 74 V CB 2.346 34.261 31.823 0.153 0.000 1.049 74 V HN 0.813 nan 8.190 nan 0.000 0.431 75 T N 0.057 114.670 114.554 0.100 0.000 2.797 75 T HA 0.811 5.161 4.350 -0.000 0.000 0.279 75 T C -0.799 173.936 174.700 0.057 0.000 0.991 75 T CA -0.750 61.400 62.100 0.083 0.000 0.979 75 T CB 1.602 70.513 68.868 0.071 0.000 0.943 75 T HN 0.476 nan 8.240 nan 0.000 0.444 76 V N 3.717 123.668 119.914 0.062 0.000 2.443 76 V HA 0.448 4.568 4.120 -0.000 0.000 0.293 76 V C -0.610 175.513 176.094 0.048 0.000 1.021 76 V CA -0.905 61.419 62.300 0.039 0.000 0.848 76 V CB 0.855 32.706 31.823 0.047 0.000 0.998 76 V HN 0.828 nan 8.190 nan 0.000 0.424 77 I N 5.850 126.446 120.570 0.043 0.000 2.385 77 I HA 0.493 4.663 4.170 -0.000 0.000 0.294 77 I C -0.270 175.883 176.117 0.059 0.000 0.988 77 I CA -0.208 61.131 61.300 0.065 0.000 1.265 77 I CB 1.446 39.491 38.000 0.074 0.000 1.388 77 I HN 0.391 nan 8.210 nan 0.000 0.480 78 I N 5.123 125.735 120.570 0.069 0.000 2.714 78 I HA 0.213 4.383 4.170 -0.000 0.000 0.276 78 I C 0.043 176.200 176.117 0.066 0.000 1.196 78 I CA -0.281 61.053 61.300 0.056 0.000 1.068 78 I CB 0.602 38.622 38.000 0.034 0.000 1.291 78 I HN 0.487 nan 8.210 nan 0.000 0.530 79 E N 3.440 123.690 120.200 0.083 0.000 2.344 79 E HA 0.046 4.396 4.350 -0.000 0.000 0.270 79 E C -0.243 176.375 176.600 0.031 0.000 1.021 79 E CA 0.105 56.558 56.400 0.088 0.000 0.887 79 E CB 1.145 30.928 29.700 0.139 0.000 0.997 79 E HN 0.388 nan 8.360 nan 0.000 0.429 80 D N 2.010 122.401 120.400 -0.015 0.000 2.142 80 D HA 0.063 4.703 4.640 -0.000 0.000 0.293 80 D C 0.938 177.191 176.300 -0.078 0.000 1.133 80 D CA 0.193 54.161 54.000 -0.053 0.000 1.023 80 D CB 0.282 41.036 40.800 -0.077 0.000 1.111 80 D HN 0.607 nan 8.370 nan 0.000 0.424 81 N N -1.934 116.682 118.700 -0.141 0.000 2.520 81 N HA -0.041 4.699 4.740 -0.000 0.000 0.175 81 N C 0.347 175.701 175.510 -0.260 0.000 1.631 81 N CA 1.132 54.083 53.050 -0.166 0.000 3.225 81 N CB -0.944 37.498 38.487 -0.074 0.000 1.492 81 N HN 0.291 nan 8.380 nan 0.000 1.113 82 G N 0.647 109.313 108.800 -0.225 0.000 2.580 82 G HA2 0.312 4.272 3.960 -0.000 0.000 0.225 82 G HA3 0.312 4.272 3.960 -0.000 0.000 0.225 82 G C -1.668 173.030 174.900 -0.336 0.000 1.521 82 G CA 0.283 45.253 45.100 -0.215 0.000 1.068 82 G HN 0.169 nan 8.290 nan 0.000 0.564 83 P HA 0.209 nan 4.420 nan 0.000 0.266 83 P C 0.810 178.034 177.300 -0.127 0.000 1.381 83 P CA 0.891 63.890 63.100 -0.168 0.000 0.940 83 P CB 0.184 31.844 31.700 -0.067 0.000 1.435 84 G N 1.843 110.554 108.800 -0.147 0.000 2.915 84 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.337 84 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.337 84 G C -0.441 174.427 174.900 -0.053 0.000 1.477 84 G CA -0.135 44.895 45.100 -0.116 0.000 0.916 84 G HN 0.470 nan 8.290 nan 0.000 0.550 85 I N -2.811 117.739 120.570 -0.034 0.000 2.545 85 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 85 I C 0.515 176.650 176.117 0.031 0.000 1.040 85 I CA -1.521 59.780 61.300 0.002 0.000 1.068 85 I CB 1.900 39.907 38.000 0.011 0.000 1.251 85 I HN 0.552 nan 8.210 nan 0.000 0.424 86 V N 6.188 126.119 119.914 0.028 0.000 2.584 86 V HA -0.079 4.041 4.120 -0.000 0.000 0.303 86 V C 2.002 178.115 176.094 0.032 0.000 1.035 86 V CA 0.383 62.704 62.300 0.035 0.000 1.172 86 V CB 0.029 31.860 31.823 0.014 0.000 0.896 86 V HN 1.043 nan 8.190 nan 0.000 0.486 87 R N 4.144 124.674 120.500 0.051 0.000 2.140 87 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 87 R C 0.988 177.188 176.300 -0.167 0.000 1.150 87 R CA 2.338 58.411 56.100 -0.044 0.000 0.966 87 R CB -0.228 30.012 30.300 -0.100 0.000 0.869 87 R HN 0.802 nan 8.270 nan 0.000 0.445 88 E N 0.269 120.407 120.200 -0.103 0.000 2.349 88 E HA 0.047 4.397 4.350 -0.000 0.000 0.201 88 E C 0.457 177.013 176.600 -0.074 0.000 1.087 88 E CA -0.103 56.234 56.400 -0.105 0.000 1.128 88 E CB 0.597 30.253 29.700 -0.073 0.000 1.188 88 E HN 0.433 nan 8.360 nan 0.000 0.445 89 Q N -0.008 119.749 119.800 -0.072 0.000 2.073 89 Q HA 0.114 4.454 4.340 -0.000 0.000 0.215 89 Q C 1.141 177.112 176.000 -0.048 0.000 0.776 89 Q CA -0.083 55.698 55.803 -0.036 0.000 1.008 89 Q CB 0.662 29.395 28.738 -0.007 0.000 1.196 89 Q HN 0.264 nan 8.270 nan 0.000 0.458 90 I N 1.401 121.896 120.570 -0.125 0.000 2.133 90 I HA -0.115 4.055 4.170 -0.000 0.000 0.238 90 I C -1.157 174.899 176.117 -0.102 0.000 1.074 90 I CA 1.101 62.270 61.300 -0.218 0.000 1.342 90 I CB -0.779 37.028 38.000 -0.322 0.000 1.053 90 I HN 0.123 nan 8.210 nan 0.000 0.404 91 P HA -0.232 nan 4.420 nan 0.000 0.217 91 P C 1.434 178.762 177.300 0.047 0.000 1.158 91 P CA 1.710 64.801 63.100 -0.015 0.000 0.887 91 P CB -0.102 31.572 31.700 -0.044 0.000 0.792 92 K N -0.816 119.606 120.400 0.037 0.000 2.211 92 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 92 K C 1.739 178.406 176.600 0.113 0.000 1.050 92 K CA 1.118 57.443 56.287 0.063 0.000 0.945 92 K CB -0.743 31.782 32.500 0.042 0.000 0.732 92 K HN 0.177 nan 8.250 nan 0.000 0.451 93 V N -0.746 119.278 119.914 0.183 0.000 3.565 93 V HA 0.073 4.193 4.120 -0.000 0.000 0.260 93 V C 1.222 177.588 176.094 0.454 0.000 1.231 93 V CA 0.550 63.022 62.300 0.287 0.000 1.100 93 V CB -0.252 31.771 31.823 0.333 0.000 0.807 93 V HN 0.095 nan 8.190 nan 0.000 0.454 94 F N 0.559 120.513 119.950 0.006 0.000 2.668 94 F HA 0.711 5.238 4.527 -0.000 0.000 0.301 94 F C 0.703 176.497 175.800 -0.009 0.000 1.106 94 F CA 0.063 58.065 58.000 0.002 0.000 1.289 94 F CB 0.586 39.592 39.000 0.010 0.000 1.006 94 F HN 0.159 nan 8.300 nan 0.000 0.535 95 A N 0.282 123.192 122.820 0.150 0.000 2.594 95 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 95 A C -1.121 176.494 177.584 0.051 0.000 1.105 95 A CA -0.668 51.410 52.037 0.068 0.000 0.694 95 A CB 1.832 20.867 19.000 0.058 0.000 1.291 95 A HN -0.055 nan 8.150 nan 0.000 0.410 96 K N 1.656 122.072 120.400 0.026 0.000 2.761 96 K HA 0.420 4.740 4.320 -0.000 0.000 0.257 96 K C -1.847 174.781 176.600 0.047 0.000 1.053 96 K CA 0.094 56.403 56.287 0.037 0.000 1.035 96 K CB 0.745 33.259 32.500 0.023 0.000 1.267 96 K HN 0.630 nan 8.250 nan 0.000 0.505 97 L N 3.684 124.944 121.223 0.062 0.000 2.470 97 L HA 0.532 4.872 4.340 -0.000 0.000 0.256 97 L C -0.645 176.278 176.870 0.089 0.000 1.357 97 L CA -0.598 54.280 54.840 0.064 0.000 0.902 97 L CB 1.038 43.121 42.059 0.039 0.000 1.121 97 L HN 0.257 nan 8.230 nan 0.000 0.507 98 L N 2.308 123.611 121.223 0.133 0.000 2.434 98 L HA 0.767 5.107 4.340 -0.000 0.000 0.260 98 L C -1.311 175.746 176.870 0.311 0.000 0.983 98 L CA -0.479 54.488 54.840 0.212 0.000 0.820 98 L CB 2.598 44.740 42.059 0.138 0.000 1.361 98 L HN 0.388 nan 8.230 nan 0.000 0.410 99 Y N 2.364 122.679 120.300 0.025 0.000 2.896 99 Y HA 1.002 5.552 4.550 -0.000 0.000 0.317 99 Y C -0.104 175.795 175.900 -0.002 0.000 1.444 99 Y CA -1.183 56.928 58.100 0.018 0.000 1.084 99 Y CB 0.478 38.946 38.460 0.013 0.000 1.382 99 Y HN 0.949 nan 8.280 nan 0.000 0.471 104 H N 0.072 119.289 119.070 0.246 0.000 3.481 104 H HA 0.117 4.673 4.556 -0.000 0.000 0.291 104 H C -0.504 174.866 175.328 0.069 0.000 0.790 104 H CA 0.369 56.473 56.048 0.094 0.000 0.877 104 H CB -0.385 29.413 29.762 0.060 0.000 1.460 104 H HN 0.819 nan 8.280 nan 0.000 0.317 105 A N 4.995 127.904 122.820 0.147 0.000 3.129 105 A HA 0.426 4.746 4.320 -0.000 0.000 0.282 105 A C 0.302 177.909 177.584 0.038 0.000 0.948 105 A CA -0.507 51.580 52.037 0.083 0.000 1.027 105 A CB 0.210 19.245 19.000 0.059 0.000 1.123 105 A HN 0.458 nan 8.150 nan 0.000 0.485 106 L N -2.610 118.624 121.223 0.019 0.000 2.322 106 L HA 0.683 5.023 4.340 -0.000 0.000 0.269 106 L C 0.370 177.246 176.870 0.010 0.000 1.012 106 L CA -1.101 53.732 54.840 -0.012 0.000 0.815 106 L CB 0.940 42.960 42.059 -0.065 0.000 1.295 106 L HN 0.233 nan 8.230 nan 0.000 0.438 110 R N 1.409 121.946 120.500 0.062 0.000 0.889 110 R HA 0.567 4.907 4.340 -0.000 0.000 0.066 110 R C 0.868 177.190 176.300 0.036 0.000 0.815 110 R CA 0.539 56.676 56.100 0.061 0.000 2.116 110 R CB -1.073 29.255 30.300 0.047 0.000 0.734 110 R HN 0.551 nan 8.270 nan 0.000 0.766 111 G N 1.153 109.957 108.800 0.007 0.000 2.368 111 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.247 111 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.247 111 G C -0.529 174.357 174.900 -0.023 0.000 0.855 111 G CA 0.053 45.137 45.100 -0.028 0.000 0.943 111 G HN 0.229 nan 8.290 nan 0.000 0.374 112 Q N 1.166 120.929 119.800 -0.063 0.000 2.489 112 Q HA 0.265 4.605 4.340 -0.000 0.000 0.231 112 Q C 0.314 176.311 176.000 -0.005 0.000 1.273 112 Q CA 0.316 56.091 55.803 -0.047 0.000 0.898 112 Q CB -0.263 28.402 28.738 -0.122 0.000 1.545 112 Q HN 0.593 nan 8.270 nan 0.000 0.538 113 Q N 1.172 120.988 119.800 0.026 0.000 2.449 113 Q HA -0.202 4.138 4.340 -0.000 0.000 0.300 113 Q C 0.961 176.989 176.000 0.046 0.000 1.317 113 Q CA 1.165 56.999 55.803 0.051 0.000 0.836 113 Q CB -1.407 27.374 28.738 0.071 0.000 0.935 113 Q HN 0.910 nan 8.270 nan 0.000 0.305 114 G N 2.206 111.031 108.800 0.043 0.000 3.122 114 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.231 114 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.231 114 G C 0.967 175.873 174.900 0.011 0.000 1.188 114 G CA 1.330 46.451 45.100 0.035 0.000 0.977 114 G HN 1.161 nan 8.290 nan 0.000 0.589 115 I N 1.612 122.190 120.570 0.012 0.000 2.670 115 I HA -0.042 4.128 4.170 -0.000 0.000 0.270 115 I C 2.254 178.352 176.117 -0.032 0.000 1.165 115 I CA 0.700 61.994 61.300 -0.010 0.000 1.450 115 I CB -1.986 36.009 38.000 -0.008 0.000 1.134 115 I HN 0.613 nan 8.210 nan 0.000 0.467 116 G N 2.160 110.937 108.800 -0.039 0.000 1.990 116 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.705 116 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.705 116 G C 1.350 176.200 174.900 -0.083 0.000 1.350 116 G CA 1.076 46.136 45.100 -0.065 0.000 1.103 116 G HN 0.622 nan 8.290 nan 0.000 0.530 117 I N -1.218 119.274 120.570 -0.129 0.000 2.317 117 I HA -0.340 3.830 4.170 -0.000 0.000 0.252 117 I C 2.557 178.588 176.117 -0.144 0.000 1.018 117 I CA 2.167 63.351 61.300 -0.193 0.000 1.330 117 I CB -1.279 36.490 38.000 -0.385 0.000 1.014 117 I HN 0.273 nan 8.210 nan 0.000 0.439 118 S N 1.333 116.973 115.700 -0.100 0.000 2.369 118 S HA -0.272 4.198 4.470 -0.000 0.000 0.225 118 S C 2.406 176.956 174.600 -0.084 0.000 1.043 118 S CA 1.956 60.114 58.200 -0.070 0.000 1.074 118 S CB -0.748 62.421 63.200 -0.051 0.000 0.962 118 S HN 0.734 nan 8.310 nan 0.000 0.433 119 A N 1.987 124.777 122.820 -0.050 0.000 1.896 119 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 119 A C 2.410 180.050 177.584 0.093 0.000 1.206 119 A CA 2.419 54.473 52.037 0.029 0.000 0.647 119 A CB -1.503 17.621 19.000 0.206 0.000 0.828 119 A HN 0.607 nan 8.150 nan 0.000 0.455 120 A N -0.512 122.383 122.820 0.125 0.000 1.849 120 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 120 A C 2.257 179.891 177.584 0.083 0.000 1.202 120 A CA 2.819 54.958 52.037 0.170 0.000 0.629 120 A CB -1.497 17.526 19.000 0.038 0.000 0.834 120 A HN 0.858 nan 8.150 nan 0.000 0.447 121 V N 0.089 120.002 119.914 -0.002 0.000 2.250 121 V HA -0.377 3.743 4.120 -0.000 0.000 0.253 121 V C 2.523 178.591 176.094 -0.044 0.000 1.065 121 V CA 2.325 64.626 62.300 0.000 0.000 1.039 121 V CB -1.288 30.540 31.823 0.008 0.000 0.647 121 V HN 0.558 nan 8.190 nan 0.000 0.446 122 L N -1.378 119.757 121.223 -0.146 0.000 1.971 122 L HA -0.264 4.076 4.340 -0.000 0.000 0.215 122 L C 2.559 179.241 176.870 -0.313 0.000 1.072 122 L CA 2.645 57.302 54.840 -0.305 0.000 0.758 122 L CB -0.688 41.017 42.059 -0.591 0.000 0.889 122 L HN 0.409 nan 8.230 nan 0.000 0.433 123 Y N 0.177 120.176 120.300 -0.502 0.000 2.114 123 Y HA -0.359 4.191 4.550 -0.000 0.000 0.282 123 Y C 2.402 178.208 175.900 -0.156 0.000 1.165 123 Y CA 1.682 59.535 58.100 -0.410 0.000 1.148 123 Y CB -0.350 37.718 38.460 -0.654 0.000 0.972 123 Y HN 0.188 nan 8.280 nan 0.000 0.504 124 A N 0.057 122.926 122.820 0.082 0.000 1.845 124 A HA -0.309 4.011 4.320 -0.000 0.000 0.215 124 A C 2.239 179.803 177.584 -0.034 0.000 1.195 124 A CA 1.950 54.024 52.037 0.062 0.000 0.616 124 A CB -1.228 17.839 19.000 0.111 0.000 0.832 124 A HN 0.660 nan 8.150 nan 0.000 0.443 125 Q N -1.154 118.617 119.800 -0.049 0.000 2.173 125 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 125 Q C 2.052 177.986 176.000 -0.109 0.000 0.989 125 Q CA 2.262 58.021 55.803 -0.074 0.000 0.872 125 Q CB -0.187 28.507 28.738 -0.074 0.000 0.909 125 Q HN 0.710 nan 8.270 nan 0.000 0.420 126 M N -1.034 118.474 119.600 -0.153 0.000 2.357 126 M HA -0.055 4.425 4.480 -0.000 0.000 0.266 126 M C 1.910 178.110 176.300 -0.167 0.000 1.095 126 M CA 1.372 56.578 55.300 -0.156 0.000 1.156 126 M CB 0.264 32.763 32.600 -0.169 0.000 1.365 126 M HN 0.240 nan 8.290 nan 0.000 0.447 127 T N 0.588 114.987 114.554 -0.258 0.000 2.623 127 T HA -0.002 4.348 4.350 -0.000 0.000 0.254 127 T C 1.843 176.562 174.700 0.032 0.000 1.075 127 T CA 1.427 63.401 62.100 -0.209 0.000 1.177 127 T CB -0.525 68.087 68.868 -0.427 0.000 0.869 127 T HN 0.388 nan 8.240 nan 0.000 0.403 128 A N 0.423 123.297 122.820 0.090 0.000 1.855 128 A HA 0.467 4.787 4.320 -0.000 0.000 0.213 128 A C 2.311 179.851 177.584 -0.073 0.000 1.195 128 A CA 1.740 53.801 52.037 0.040 0.000 0.610 128 A CB -1.016 17.992 19.000 0.014 0.000 0.837 128 A HN 1.045 nan 8.150 nan 0.000 0.444 129 G N -2.308 106.448 108.800 -0.073 0.000 2.253 129 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.209 129 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.209 129 G C 0.235 175.038 174.900 -0.163 0.000 0.997 129 G CA -0.018 45.013 45.100 -0.115 0.000 0.640 129 G HN 0.356 nan 8.290 nan 0.000 0.496 130 R N 1.890 122.319 120.500 -0.118 0.000 2.498 130 R HA 0.300 4.640 4.340 -0.000 0.000 0.334 130 R C 1.533 177.832 176.300 -0.002 0.000 1.106 130 R CA 0.658 56.701 56.100 -0.096 0.000 0.995 130 R CB -1.008 29.307 30.300 0.024 0.000 0.989 130 R HN 0.761 nan 8.270 nan 0.000 0.455 131 H N 0.412 119.487 119.070 0.008 0.000 1.453 131 H HA -0.298 4.258 4.556 -0.000 0.000 0.090 131 H C -0.013 175.327 175.328 0.021 0.000 1.107 131 H CA 2.213 58.268 56.048 0.012 0.000 1.901 131 H CB -0.595 29.178 29.762 0.018 0.000 2.257 131 H HN 0.596 nan 8.280 nan 0.000 0.961 132 T N -0.923 113.748 114.554 0.196 0.000 3.814 132 T HA 0.104 4.454 4.350 -0.000 0.000 0.398 132 T C -0.861 173.875 174.700 0.060 0.000 0.937 132 T CA -0.495 61.677 62.100 0.121 0.000 1.017 132 T CB 0.796 69.742 68.868 0.130 0.000 1.297 132 T HN 0.617 nan 8.240 nan 0.000 0.431 133 K N 3.806 124.224 120.400 0.030 0.000 2.270 133 K HA 0.723 5.043 4.320 -0.000 0.000 0.276 133 K C -0.673 175.881 176.600 -0.078 0.000 1.023 133 K CA -0.377 55.851 56.287 -0.098 0.000 0.955 133 K CB 0.572 33.066 32.500 -0.009 0.000 0.975 133 K HN 0.562 nan 8.250 nan 0.000 0.471 134 I N 4.125 124.548 120.570 -0.245 0.000 2.722 134 I HA 0.330 4.500 4.170 -0.000 0.000 0.295 134 I C -1.595 174.335 176.117 -0.311 0.000 1.161 134 I CA -1.166 60.034 61.300 -0.166 0.000 1.032 134 I CB 2.031 39.926 38.000 -0.175 0.000 1.244 134 I HN 0.484 nan 8.210 nan 0.000 0.421 135 L N 5.112 126.221 121.223 -0.191 0.000 2.493 135 L HA 0.704 5.044 4.340 -0.000 0.000 0.265 135 L C -0.820 175.906 176.870 -0.240 0.000 0.954 135 L CA 0.018 54.757 54.840 -0.168 0.000 0.844 135 L CB 2.076 44.212 42.059 0.129 0.000 1.302 135 L HN 0.743 nan 8.230 nan 0.000 0.405 136 S N 2.926 118.434 115.700 -0.321 0.000 2.550 136 S HA 0.920 5.390 4.470 -0.000 0.000 0.270 136 S C -1.819 172.608 174.600 -0.288 0.000 1.145 136 S CA -0.955 57.049 58.200 -0.327 0.000 0.852 136 S CB 2.358 65.412 63.200 -0.243 0.000 1.119 136 S HN 0.597 nan 8.310 nan 0.000 0.465 137 K N 0.859 121.081 120.400 -0.296 0.000 2.482 137 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 137 K C -0.041 176.476 176.600 -0.138 0.000 0.936 137 K CA -0.683 55.475 56.287 -0.215 0.000 0.791 137 K CB 0.920 33.274 32.500 -0.242 0.000 1.213 137 K HN 0.608 nan 8.250 nan 0.000 0.428 138 T N 0.318 114.826 114.554 -0.075 0.000 2.809 138 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 138 T C 0.619 175.339 174.700 0.034 0.000 1.039 138 T CA 1.269 63.353 62.100 -0.026 0.000 1.141 138 T CB -0.122 68.741 68.868 -0.008 0.000 0.869 138 T HN 0.859 nan 8.240 nan 0.000 0.437 139 S N -0.884 114.830 115.700 0.025 0.000 2.587 139 S HA 0.407 4.877 4.470 -0.000 0.000 0.269 139 S C -2.668 171.932 174.600 0.001 0.000 1.154 139 S CA -1.299 56.930 58.200 0.048 0.000 0.824 139 S CB 1.395 64.612 63.200 0.027 0.000 1.118 139 S HN -0.081 nan 8.310 nan 0.000 0.462 140 P HA -0.240 nan 4.420 nan 0.000 0.224 140 P C 0.450 177.741 177.300 -0.014 0.000 1.031 140 P CA 1.892 64.979 63.100 -0.022 0.000 1.031 140 P CB -0.755 30.923 31.700 -0.037 0.000 0.742 141 T N 0.635 115.180 114.554 -0.016 0.000 2.801 141 T HA 0.635 4.985 4.350 -0.000 0.000 0.306 141 T C -0.210 174.476 174.700 -0.024 0.000 1.020 141 T CA 0.229 62.320 62.100 -0.016 0.000 0.948 141 T CB 0.419 69.280 68.868 -0.011 0.000 0.962 141 T HN 0.402 nan 8.240 nan 0.000 0.465 142 A N 5.173 127.970 122.820 -0.038 0.000 2.569 142 A HA 0.694 5.014 4.320 -0.000 0.000 0.292 142 A C -3.045 174.476 177.584 -0.105 0.000 1.032 142 A CA -1.347 50.654 52.037 -0.059 0.000 0.669 142 A CB 0.089 19.056 19.000 -0.055 0.000 1.290 142 A HN 0.565 nan 8.150 nan 0.000 0.422 143 P HA 0.581 nan 4.420 nan 0.000 0.274 143 P C -0.515 176.581 177.300 -0.341 0.000 1.246 143 P CA -0.018 62.929 63.100 -0.254 0.000 0.795 143 P CB 0.998 32.487 31.700 -0.351 0.000 1.006 144 A N 1.555 124.199 122.820 -0.294 0.000 2.267 144 A HA 0.413 4.733 4.320 -0.000 0.000 0.315 144 A C -0.525 176.913 177.584 -0.243 0.000 1.297 144 A CA -0.486 51.400 52.037 -0.252 0.000 0.865 144 A CB -0.049 18.853 19.000 -0.163 0.000 1.165 144 A HN 0.518 nan 8.150 nan 0.000 0.513 145 H N 0.762 119.760 119.070 -0.120 0.000 2.511 145 H HA 0.325 4.881 4.556 -0.000 0.000 0.346 145 H C -1.350 173.783 175.328 -0.326 0.000 1.128 145 H CA 0.292 56.258 56.048 -0.136 0.000 1.342 145 H CB 1.375 31.111 29.762 -0.043 0.000 1.470 145 H HN 0.702 nan 8.280 nan 0.000 0.546 146 Y N 3.173 123.370 120.300 -0.172 0.000 2.331 146 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 146 Y C -1.826 174.054 175.900 -0.032 0.000 0.960 146 Y CA -0.846 57.135 58.100 -0.199 0.000 1.130 146 Y CB 0.591 39.025 38.460 -0.043 0.000 1.164 146 Y HN 0.354 nan 8.280 nan 0.000 0.458 147 Y N 3.176 123.240 120.300 -0.393 0.000 2.429 147 Y HA 0.461 5.011 4.550 -0.000 0.000 0.342 147 Y C -0.440 175.201 175.900 -0.432 0.000 1.004 147 Y CA -2.002 55.907 58.100 -0.319 0.000 1.075 147 Y CB 1.603 39.920 38.460 -0.239 0.000 1.214 147 Y HN 0.518 nan 8.280 nan 0.000 0.455 148 E N 3.374 123.519 120.200 -0.092 0.000 2.256 148 E HA 0.262 4.612 4.350 -0.000 0.000 0.243 148 E C -1.202 175.386 176.600 -0.019 0.000 0.925 148 E CA -0.712 55.620 56.400 -0.113 0.000 0.748 148 E CB 1.745 31.339 29.700 -0.177 0.000 1.206 148 E HN 0.475 nan 8.360 nan 0.000 0.428 149 L N 2.948 124.187 121.223 0.027 0.000 2.375 149 L HA 0.545 4.885 4.340 -0.000 0.000 0.271 149 L C -0.599 176.327 176.870 0.094 0.000 1.107 149 L CA -0.003 54.865 54.840 0.047 0.000 0.806 149 L CB 1.080 43.171 42.059 0.052 0.000 1.146 149 L HN 0.578 nan 8.230 nan 0.000 0.447 150 M N 4.025 123.664 119.600 0.065 0.000 2.569 150 M HA 0.409 4.889 4.480 -0.000 0.000 0.279 150 M C -0.963 175.349 176.300 0.020 0.000 1.253 150 M CA -0.504 54.828 55.300 0.054 0.000 0.867 150 M CB 1.994 34.640 32.600 0.078 0.000 1.727 150 M HN 0.667 nan 8.290 nan 0.000 0.467 151 I N 1.570 122.140 120.570 -0.001 0.000 4.147 151 I HA 0.119 4.289 4.170 -0.000 0.000 0.329 151 I C 0.090 176.198 176.117 -0.015 0.000 1.424 151 I CA -0.271 61.022 61.300 -0.011 0.000 1.127 151 I CB -0.039 37.945 38.000 -0.027 0.000 1.128 151 I HN 0.890 nan 8.210 nan 0.000 0.417 152 N N 3.763 122.455 118.700 -0.014 0.000 2.117 152 N HA -0.209 4.531 4.740 -0.000 0.000 0.364 152 N C 0.797 176.300 175.510 -0.011 0.000 1.148 152 N CA 1.007 54.050 53.050 -0.013 0.000 0.752 152 N CB 0.369 38.853 38.487 -0.005 0.000 0.995 152 N HN 0.523 nan 8.380 nan 0.000 0.561 153 T N 2.089 116.635 114.554 -0.013 0.000 2.920 153 T HA 0.097 4.447 4.350 -0.000 0.000 0.422 153 T C 1.476 176.177 174.700 0.002 0.000 1.073 153 T CA 1.304 63.401 62.100 -0.004 0.000 1.131 153 T CB -0.739 68.129 68.868 -0.000 0.000 1.218 153 T HN 1.726 nan 8.240 nan 0.000 0.513 154 S N -0.472 115.233 115.700 0.008 0.000 4.157 154 S HA -0.338 4.132 4.470 -0.000 0.000 0.539 154 S C 0.919 175.523 174.600 0.007 0.000 1.854 154 S CA 1.943 60.148 58.200 0.008 0.000 4.235 154 S CB -3.194 60.009 63.200 0.005 0.000 0.383 154 S HN 2.472 nan 8.310 nan 0.000 0.457 155 T N 2.024 116.580 114.554 0.003 0.000 2.758 155 T HA 0.184 4.534 4.350 -0.000 0.000 0.249 155 T C 1.081 175.782 174.700 0.002 0.000 1.011 155 T CA 0.372 62.473 62.100 0.002 0.000 1.301 155 T CB -0.688 68.180 68.868 -0.000 0.000 0.992 155 T HN 0.534 nan 8.240 nan 0.000 0.549 156 N N 2.607 121.310 118.700 0.005 0.000 2.018 156 N HA -0.124 4.616 4.740 -0.000 0.000 0.196 156 N C 0.636 176.149 175.510 0.004 0.000 1.043 156 N CA 1.079 54.134 53.050 0.008 0.000 0.856 156 N CB -0.315 38.178 38.487 0.011 0.000 1.042 156 N HN 0.673 nan 8.380 nan 0.000 0.423 157 E N 2.179 122.381 120.200 0.003 0.000 2.565 157 E HA -0.041 4.309 4.350 -0.000 0.000 0.268 157 E C -1.407 175.191 176.600 -0.003 0.000 1.000 157 E CA -0.603 55.797 56.400 0.001 0.000 0.964 157 E CB -0.118 29.581 29.700 -0.001 0.000 0.955 157 E HN 0.276 nan 8.360 nan 0.000 0.459 158 P HA -0.037 nan 4.420 nan 0.000 0.327 158 P C -0.457 176.835 177.300 -0.013 0.000 1.414 158 P CA 0.333 63.428 63.100 -0.008 0.000 0.823 158 P CB 0.382 32.074 31.700 -0.013 0.000 1.899 159 D N -2.333 118.055 120.400 -0.020 0.000 2.676 159 D HA 0.235 4.875 4.640 -0.000 0.000 0.170 159 D C -0.517 175.766 176.300 -0.028 0.000 1.202 159 D CA -0.190 53.798 54.000 -0.021 0.000 1.364 159 D CB -0.786 40.011 40.800 -0.006 0.000 1.411 159 D HN 0.095 nan 8.370 nan 0.000 0.664 160 I N 1.784 122.317 120.570 -0.062 0.000 2.948 160 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 160 I C 1.161 177.246 176.117 -0.053 0.000 1.226 160 I CA 0.510 61.756 61.300 -0.090 0.000 1.413 160 I CB 0.708 38.613 38.000 -0.158 0.000 1.352 160 I HN 0.476 nan 8.210 nan 0.000 0.597 161 L N 5.094 126.291 121.223 -0.044 0.000 3.327 161 L HA 0.303 4.643 4.340 -0.000 0.000 0.299 161 L C -1.052 175.809 176.870 -0.015 0.000 1.201 161 L CA 0.117 54.945 54.840 -0.019 0.000 1.059 161 L CB 1.028 43.093 42.059 0.009 0.000 1.488 161 L HN 0.343 nan 8.230 nan 0.000 0.609 162 V N -0.850 119.062 119.914 -0.003 0.000 2.737 162 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 162 V C -1.376 174.788 176.094 0.116 0.000 1.163 162 V CA -0.647 61.693 62.300 0.068 0.000 0.925 162 V CB 2.044 33.947 31.823 0.134 0.000 1.037 162 V HN -0.070 nan 8.190 nan 0.000 0.433 163 D N 3.065 123.529 120.400 0.105 0.000 2.879 163 D HA 0.296 4.936 4.640 -0.000 0.000 0.351 163 D C 0.218 176.618 176.300 0.168 0.000 1.239 163 D CA -0.120 53.954 54.000 0.124 0.000 0.771 163 D CB 0.725 41.478 40.800 -0.079 0.000 1.176 163 D HN 0.709 nan 8.370 nan 0.000 0.496 164 E N -0.805 119.534 120.200 0.232 0.000 2.790 164 E HA 0.486 4.836 4.350 -0.000 0.000 0.256 164 E C -0.213 176.537 176.600 0.249 0.000 1.246 164 E CA -1.029 55.479 56.400 0.181 0.000 1.041 164 E CB 1.595 31.358 29.700 0.104 0.000 1.272 164 E HN -0.098 nan 8.360 nan 0.000 0.603 165 V N 1.681 121.686 119.914 0.151 0.000 2.357 165 V HA 0.311 4.431 4.120 -0.000 0.000 0.281 165 V C -0.507 175.604 176.094 0.029 0.000 1.015 165 V CA -0.691 61.673 62.300 0.106 0.000 0.827 165 V CB 0.920 32.784 31.823 0.069 0.000 1.018 165 V HN 0.452 nan 8.190 nan 0.000 0.432 166 R N 2.408 122.911 120.500 0.005 0.000 2.357 166 R HA 0.348 4.688 4.340 -0.000 0.000 0.296 166 R C -0.028 176.257 176.300 -0.025 0.000 1.052 166 R CA -0.228 55.858 56.100 -0.025 0.000 0.988 166 R CB 0.603 30.865 30.300 -0.064 0.000 1.025 166 R HN 0.692 nan 8.270 nan 0.000 0.469 167 D N 5.316 125.750 120.400 0.057 0.000 2.339 167 D HA 0.181 4.821 4.640 -0.000 0.000 0.241 167 D C -0.396 176.078 176.300 0.290 0.000 1.183 167 D CA 0.496 54.562 54.000 0.111 0.000 0.859 167 D CB 0.401 41.264 40.800 0.105 0.000 1.067 167 D HN 0.492 nan 8.370 nan 0.000 0.484 168 W N 4.085 125.400 121.300 0.026 0.000 3.650 168 W HA -0.050 4.610 4.660 -0.000 0.000 0.323 168 W C -1.459 175.157 176.519 0.161 0.000 0.165 168 W CA -0.591 56.778 57.345 0.040 0.000 0.478 168 W CB -1.068 28.371 29.460 -0.035 0.000 0.945 168 W HN 0.394 nan 8.180 nan 0.000 0.443 169 F N 0.995 121.080 119.950 0.224 0.000 1.469 169 F HA -0.132 4.395 4.527 -0.000 0.000 0.393 169 F C 1.339 177.189 175.800 0.082 0.000 0.521 169 F CA 1.440 59.311 58.000 -0.214 0.000 2.445 169 F CB -1.208 37.330 39.000 -0.770 0.000 3.308 169 F HN 0.611 nan 8.300 nan 0.000 0.219 170 R N -1.738 118.986 120.500 0.373 0.000 3.332 170 R HA -0.170 4.170 4.340 -0.000 0.000 0.263 170 R C -2.181 174.202 176.300 0.138 0.000 1.053 170 R CA 0.599 56.843 56.100 0.241 0.000 0.705 170 R CB -2.772 27.694 30.300 0.276 0.000 1.166 170 R HN 0.244 nan 8.270 nan 0.000 0.427 171 P HA -0.177 nan 4.420 nan 0.000 0.268 171 P C 0.406 177.745 177.300 0.065 0.000 1.134 171 P CA 1.370 64.461 63.100 -0.016 0.000 0.749 171 P CB 0.119 31.813 31.700 -0.011 0.000 0.731 172 H N -0.544 118.430 119.070 -0.160 0.000 3.565 172 H HA 0.065 4.621 4.556 -0.000 0.000 0.140 172 H C 0.323 175.553 175.328 -0.163 0.000 0.691 172 H CA 1.023 56.994 56.048 -0.128 0.000 1.089 172 H CB -0.895 28.823 29.762 -0.073 0.000 0.738 172 H HN 0.541 nan 8.280 nan 0.000 0.540 173 G N -1.147 107.447 108.800 -0.344 0.000 3.058 173 G HA2 0.531 4.491 3.960 -0.000 0.000 0.282 173 G HA3 0.531 4.491 3.960 -0.000 0.000 0.282 173 G C -1.074 173.588 174.900 -0.397 0.000 1.248 173 G CA -0.061 44.816 45.100 -0.372 0.000 0.822 173 G HN 0.591 nan 8.290 nan 0.000 0.579 174 T N -0.328 114.038 114.554 -0.313 0.000 4.096 174 T HA 0.400 4.750 4.350 -0.000 0.000 0.336 174 T C -0.925 173.721 174.700 -0.091 0.000 0.820 174 T CA -0.389 61.564 62.100 -0.244 0.000 0.986 174 T CB 0.530 69.307 68.868 -0.152 0.000 1.077 174 T HN 0.907 nan 8.240 nan 0.000 0.466 175 Q N 4.962 124.742 119.800 -0.033 0.000 2.243 175 Q HA 0.732 5.072 4.340 -0.000 0.000 0.252 175 Q C -0.912 175.153 176.000 0.109 0.000 0.909 175 Q CA -0.732 55.129 55.803 0.097 0.000 0.922 175 Q CB 1.260 30.140 28.738 0.237 0.000 1.215 175 Q HN 0.664 nan 8.270 nan 0.000 0.427 176 I N 2.067 122.707 120.570 0.117 0.000 2.441 176 I HA 0.285 4.455 4.170 -0.000 0.000 0.295 176 I C -0.358 175.821 176.117 0.103 0.000 0.994 176 I CA -0.499 60.880 61.300 0.131 0.000 1.144 176 I CB 1.914 39.988 38.000 0.123 0.000 1.314 176 I HN 0.736 nan 8.210 nan 0.000 0.445 177 E N 6.805 127.065 120.200 0.099 0.000 2.186 177 E HA 0.399 4.748 4.350 -0.000 0.000 0.255 177 E C -1.836 174.818 176.600 0.091 0.000 0.881 177 E CA -0.714 55.742 56.400 0.093 0.000 0.752 177 E CB 1.282 31.043 29.700 0.101 0.000 1.176 177 E HN 0.362 nan 8.360 nan 0.000 0.421 178 L N 3.799 125.074 121.223 0.087 0.000 2.322 178 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 178 L C -0.379 176.555 176.870 0.107 0.000 1.014 178 L CA -0.514 54.384 54.840 0.097 0.000 0.815 178 L CB 1.747 43.863 42.059 0.095 0.000 1.247 178 L HN 0.570 nan 8.230 nan 0.000 0.421 179 E N 5.286 125.552 120.200 0.111 0.000 2.158 179 E HA 0.753 5.103 4.350 -0.000 0.000 0.271 179 E C -1.042 175.652 176.600 0.158 0.000 0.911 179 E CA -0.573 55.901 56.400 0.124 0.000 0.767 179 E CB 1.158 30.911 29.700 0.089 0.000 1.120 179 E HN 0.566 nan 8.360 nan 0.000 0.405 180 M N 2.924 122.657 119.600 0.222 0.000 2.346 180 M HA 0.338 4.818 4.480 -0.000 0.000 0.287 180 M C -1.510 174.952 176.300 0.269 0.000 1.100 180 M CA -0.751 54.700 55.300 0.253 0.000 0.950 180 M CB 1.692 34.480 32.600 0.314 0.000 1.815 180 M HN 0.458 nan 8.290 nan 0.000 0.497 181 R N 2.859 123.463 120.500 0.175 0.000 2.474 181 R HA 0.529 4.869 4.340 -0.000 0.000 0.339 181 R C -0.748 175.577 176.300 0.041 0.000 1.033 181 R CA 1.089 57.057 56.100 -0.219 0.000 0.997 181 R CB -0.153 29.727 30.300 -0.699 0.000 0.963 181 R HN 0.839 nan 8.270 nan 0.000 0.438 182 A N 3.027 125.911 122.820 0.107 0.000 3.201 182 A HA 0.805 5.125 4.320 -0.000 0.000 0.303 182 A C -1.700 175.953 177.584 0.115 0.000 1.173 182 A CA -0.204 51.952 52.037 0.197 0.000 0.621 182 A CB 1.112 20.293 19.000 0.301 0.000 1.468 182 A HN 0.656 nan 8.150 nan 0.000 0.632 183 A N -1.435 121.460 122.820 0.125 0.000 2.547 183 A HA 0.564 4.884 4.320 -0.000 0.000 0.279 183 A C -0.439 177.222 177.584 0.129 0.000 1.088 183 A CA -0.072 52.029 52.037 0.107 0.000 0.796 183 A CB 0.002 19.036 19.000 0.057 0.000 1.308 183 A HN 1.776 nan 8.150 nan 0.000 0.415 184 Y N 3.875 124.207 120.300 0.053 0.000 2.134 184 Y HA 0.033 4.583 4.550 -0.000 0.000 0.283 184 Y C 1.976 177.905 175.900 0.048 0.000 1.108 184 Y CA 2.796 60.927 58.100 0.052 0.000 1.096 184 Y CB -0.411 38.085 38.460 0.061 0.000 1.005 184 Y HN 0.658 nan 8.280 nan 0.000 0.487 185 V N -0.225 119.736 119.914 0.079 0.000 2.547 185 V HA -0.518 3.602 4.120 -0.000 0.000 0.206 185 V C 0.993 176.976 176.094 -0.185 0.000 1.055 185 V CA 2.396 64.689 62.300 -0.012 0.000 1.058 185 V CB -1.669 30.186 31.823 0.053 0.000 1.093 185 V HN 0.400 nan 8.190 nan 0.000 0.477 186 K N 1.571 121.870 120.400 -0.170 0.000 2.336 186 K HA 0.382 4.702 4.320 -0.000 0.000 0.290 186 K C 0.978 177.442 176.600 -0.227 0.000 1.067 186 K CA 0.567 56.765 56.287 -0.149 0.000 0.962 186 K CB 0.724 33.171 32.500 -0.089 0.000 1.008 186 K HN 0.606 nan 8.250 nan 0.000 0.467 187 G N 3.435 112.122 108.800 -0.189 0.000 3.274 187 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.250 187 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.250 187 G C 1.007 175.884 174.900 -0.039 0.000 1.024 187 G CA -0.236 44.775 45.100 -0.148 0.000 0.840 187 G HN 0.517 nan 8.290 nan 0.000 0.522 188 R N 0.404 120.878 120.500 -0.044 0.000 2.027 188 R HA 0.213 4.553 4.340 -0.000 0.000 0.191 188 R C 1.789 178.088 176.300 -0.003 0.000 1.221 188 R CA -0.094 55.994 56.100 -0.020 0.000 1.133 188 R CB -0.678 29.605 30.300 -0.029 0.000 0.770 188 R HN -0.152 nan 8.270 nan 0.000 0.515 189 R N 1.164 121.654 120.500 -0.016 0.000 2.426 189 R HA -0.248 4.092 4.340 -0.000 0.000 0.271 189 R C 0.165 176.462 176.300 -0.006 0.000 1.159 189 R CA 1.808 57.897 56.100 -0.017 0.000 1.026 189 R CB -0.974 29.306 30.300 -0.033 0.000 0.862 189 R HN 0.777 nan 8.270 nan 0.000 0.504 190 Q N -1.613 118.195 119.800 0.013 0.000 1.890 190 Q HA -0.112 4.228 4.340 -0.000 0.000 0.260 190 Q C -0.528 175.495 176.000 0.039 0.000 0.611 190 Q CA 0.562 56.388 55.803 0.038 0.000 0.381 190 Q CB -0.952 27.800 28.738 0.022 0.000 0.445 190 Q HN 0.153 nan 8.270 nan 0.000 0.319 191 S N 2.606 118.340 115.700 0.057 0.000 4.585 191 S HA 0.324 4.794 4.470 -0.000 0.000 0.155 191 S C 0.684 175.337 174.600 0.089 0.000 0.954 191 S CA 0.546 58.778 58.200 0.053 0.000 1.213 191 S CB -0.021 63.170 63.200 -0.015 0.000 1.901 191 S HN 0.584 nan 8.310 nan 0.000 0.805 192 I N 0.885 121.500 120.570 0.076 0.000 2.364 192 I HA 0.239 4.409 4.170 -0.000 0.000 0.241 192 I C 2.094 178.369 176.117 0.263 0.000 1.082 192 I CA 1.377 62.779 61.300 0.169 0.000 1.401 192 I CB -0.724 37.386 38.000 0.183 0.000 1.126 192 I HN 0.666 nan 8.210 nan 0.000 0.429 193 Y N 1.719 122.121 120.300 0.169 0.000 2.151 193 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 193 Y C 2.401 178.427 175.900 0.210 0.000 1.166 193 Y CA 2.443 60.677 58.100 0.224 0.000 1.163 193 Y CB -0.611 37.948 38.460 0.166 0.000 0.974 193 Y HN 0.415 nan 8.280 nan 0.000 0.511 194 E N -0.678 119.538 120.200 0.027 0.000 2.110 194 E HA -0.263 4.087 4.350 -0.000 0.000 0.193 194 E C 2.071 178.639 176.600 -0.054 0.000 0.988 194 E CA 1.640 57.998 56.400 -0.071 0.000 0.804 194 E CB -0.873 28.864 29.700 0.062 0.000 0.745 194 E HN 0.662 nan 8.360 nan 0.000 0.458 195 Y N 0.493 120.751 120.300 -0.069 0.000 2.114 195 Y HA -0.130 4.420 4.550 -0.000 0.000 0.284 195 Y C 1.843 177.665 175.900 -0.130 0.000 1.143 195 Y CA 1.970 60.029 58.100 -0.069 0.000 1.135 195 Y CB -0.264 38.172 38.460 -0.040 0.000 0.980 195 Y HN 0.051 nan 8.280 nan 0.000 0.499 196 L N 0.288 121.403 121.223 -0.180 0.000 2.093 196 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 196 L C 2.550 178.931 176.870 -0.815 0.000 1.085 196 L CA 1.698 56.264 54.840 -0.458 0.000 0.755 196 L CB -0.631 41.281 42.059 -0.245 0.000 0.904 196 L HN 0.153 nan 8.230 nan 0.000 0.435 197 K N 0.863 120.871 120.400 -0.654 0.000 2.057 197 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 197 K C 2.154 178.548 176.600 -0.343 0.000 1.049 197 K CA 1.405 57.387 56.287 -0.508 0.000 0.931 197 K CB -0.060 32.191 32.500 -0.416 0.000 0.714 197 K HN 0.254 nan 8.250 nan 0.000 0.440 198 A N 0.629 123.299 122.820 -0.250 0.000 1.873 198 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 198 A C 2.193 179.667 177.584 -0.183 0.000 1.186 198 A CA 2.100 54.149 52.037 0.020 0.000 0.616 198 A CB -1.054 18.006 19.000 0.099 0.000 0.823 198 A HN 0.451 nan 8.150 nan 0.000 0.442 199 T N 0.570 114.862 114.554 -0.438 0.000 2.746 199 T HA -0.040 4.310 4.350 -0.000 0.000 0.267 199 T C 2.208 176.639 174.700 -0.449 0.000 1.039 199 T CA 1.602 63.409 62.100 -0.487 0.000 1.142 199 T CB -0.548 67.949 68.868 -0.619 0.000 0.866 199 T HN 0.605 nan 8.240 nan 0.000 0.444 200 A N 1.595 124.088 122.820 -0.546 0.000 1.859 200 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 200 A C 2.316 179.726 177.584 -0.290 0.000 1.198 200 A CA 1.766 53.512 52.037 -0.485 0.000 0.629 200 A CB -1.016 17.523 19.000 -0.767 0.000 0.830 200 A HN 0.556 nan 8.150 nan 0.000 0.446 201 I N -0.402 120.007 120.570 -0.268 0.000 2.335 201 I HA -0.181 3.989 4.170 -0.000 0.000 0.251 201 I C 1.785 177.719 176.117 -0.305 0.000 1.129 201 I CA 1.541 62.706 61.300 -0.224 0.000 1.402 201 I CB 0.089 37.983 38.000 -0.177 0.000 1.069 201 I HN 0.152 nan 8.210 nan 0.000 0.424 202 V N 0.892 120.525 119.914 -0.467 0.000 2.878 202 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 202 V C 0.859 176.786 176.094 -0.279 0.000 1.075 202 V CA 0.924 62.914 62.300 -0.516 0.000 1.096 202 V CB -0.657 30.620 31.823 -0.910 0.000 0.724 202 V HN 0.426 nan 8.190 nan 0.000 0.467 203 N N 0.206 118.780 118.700 -0.210 0.000 2.671 203 N HA 0.191 4.931 4.740 -0.000 0.000 0.303 203 N C -1.916 173.608 175.510 0.024 0.000 1.351 203 N CA -1.247 51.781 53.050 -0.038 0.000 0.991 203 N CB 0.783 39.195 38.487 -0.125 0.000 1.307 203 N HN 0.253 nan 8.380 nan 0.000 0.512 204 P HA -0.231 nan 4.420 nan 0.000 0.226 204 P C 0.559 177.900 177.300 0.069 0.000 1.154 204 P CA 1.534 64.647 63.100 0.022 0.000 0.901 204 P CB -0.229 31.483 31.700 0.020 0.000 0.788 205 H N -0.888 118.149 119.070 -0.055 0.000 3.775 205 H HA 0.562 5.118 4.556 -0.000 0.000 0.200 205 H C -0.271 175.036 175.328 -0.036 0.000 1.655 205 H CA -0.126 55.901 56.048 -0.036 0.000 1.359 205 H CB -1.114 28.630 29.762 -0.031 0.000 1.643 205 H HN 0.021 nan 8.280 nan 0.000 0.706 206 A N 1.927 124.656 122.820 -0.152 0.000 2.583 206 A HA 0.455 4.775 4.320 -0.000 0.000 0.298 206 A C -0.861 176.677 177.584 -0.075 0.000 1.055 206 A CA -1.009 50.920 52.037 -0.180 0.000 0.714 206 A CB 1.289 20.108 19.000 -0.302 0.000 1.277 206 A HN 0.549 nan 8.150 nan 0.000 0.406 207 R N 2.214 122.690 120.500 -0.040 0.000 2.255 207 R HA 0.738 5.078 4.340 -0.000 0.000 0.326 207 R C -1.495 174.825 176.300 0.034 0.000 0.986 207 R CA -0.378 55.735 56.100 0.020 0.000 0.847 207 R CB 0.484 30.801 30.300 0.029 0.000 1.111 207 R HN 0.614 nan 8.270 nan 0.000 0.452 208 I N 4.847 125.480 120.570 0.104 0.000 2.410 208 I HA 0.225 4.395 4.170 -0.000 0.000 0.286 208 I C -0.231 176.069 176.117 0.305 0.000 1.009 208 I CA -0.775 60.609 61.300 0.140 0.000 1.111 208 I CB 2.131 40.132 38.000 0.002 0.000 1.262 208 I HN 0.715 nan 8.210 nan 0.000 0.443 209 T N 4.516 119.188 114.554 0.198 0.000 2.823 209 T HA 0.734 5.084 4.350 -0.000 0.000 0.279 209 T C -0.785 174.023 174.700 0.181 0.000 0.998 209 T CA -0.745 61.460 62.100 0.175 0.000 0.994 209 T CB 2.060 70.990 68.868 0.103 0.000 0.960 209 T HN 0.326 nan 8.240 nan 0.000 0.448 210 L N 4.240 125.575 121.223 0.188 0.000 2.409 210 L HA 0.733 5.073 4.340 -0.000 0.000 0.272 210 L C -0.971 175.963 176.870 0.106 0.000 0.980 210 L CA -1.329 53.613 54.840 0.170 0.000 0.826 210 L CB 1.422 43.648 42.059 0.277 0.000 1.268 210 L HN 0.868 nan 8.230 nan 0.000 0.407 211 I N 1.742 122.347 120.570 0.058 0.000 2.390 211 I HA 0.569 4.739 4.170 -0.000 0.000 0.283 211 I C -0.946 175.159 176.117 -0.021 0.000 1.016 211 I CA -0.661 60.656 61.300 0.027 0.000 1.151 211 I CB 1.238 39.252 38.000 0.022 0.000 1.293 211 I HN 0.745 nan 8.210 nan 0.000 0.458 212 D N 7.114 127.506 120.400 -0.013 0.000 2.225 212 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 212 D C -2.455 173.815 176.300 -0.050 0.000 1.052 212 D CA -1.912 52.025 54.000 -0.105 0.000 0.909 212 D CB 1.092 41.939 40.800 0.077 0.000 1.186 212 D HN 0.352 nan 8.370 nan 0.000 0.431 213 P HA -0.052 nan 4.420 nan 0.000 0.264 213 P C 0.327 177.652 177.300 0.043 0.000 1.173 213 P CA 0.857 63.953 63.100 -0.007 0.000 0.761 213 P CB 0.525 32.237 31.700 0.020 0.000 0.794 214 D N 0.463 120.883 120.400 0.033 0.000 2.553 214 D HA -0.161 4.479 4.640 -0.000 0.000 0.178 214 D C 0.280 176.595 176.300 0.025 0.000 0.951 214 D CA 1.638 55.658 54.000 0.034 0.000 1.015 214 D CB -1.986 38.843 40.800 0.048 0.000 1.069 214 D HN 0.983 nan 8.370 nan 0.000 0.463 215 G N 0.717 109.531 108.800 0.022 0.000 3.383 215 G HA2 0.387 4.347 3.960 -0.000 0.000 0.685 215 G HA3 0.387 4.347 3.960 -0.000 0.000 0.685 215 G C -0.602 174.307 174.900 0.016 0.000 1.104 215 G CA 0.299 45.408 45.100 0.015 0.000 0.957 215 G HN 1.162 nan 8.290 nan 0.000 0.461 216 N N -0.059 118.650 118.700 0.015 0.000 3.501 216 N HA 0.660 5.400 4.740 -0.000 0.000 0.235 216 N C -1.239 174.278 175.510 0.012 0.000 1.442 216 N CA -0.447 52.609 53.050 0.009 0.000 0.872 216 N CB 1.299 39.794 38.487 0.013 0.000 1.414 216 N HN 0.793 nan 8.380 nan 0.000 0.485 217 E N 0.041 120.241 120.200 0.000 0.000 2.499 217 E HA 0.173 4.523 4.350 -0.000 0.000 0.327 217 E C -1.596 174.990 176.600 -0.023 0.000 0.929 217 E CA -0.266 56.138 56.400 0.005 0.000 0.788 217 E CB 0.849 30.551 29.700 0.004 0.000 1.452 217 E HN 0.498 nan 8.360 nan 0.000 0.387 218 E N 2.346 122.535 120.200 -0.019 0.000 2.089 218 E HA 0.187 4.537 4.350 -0.000 0.000 0.284 218 E C -0.451 176.039 176.600 -0.183 0.000 1.023 218 E CA -0.352 55.967 56.400 -0.135 0.000 0.819 218 E CB 1.369 31.003 29.700 -0.110 0.000 1.076 218 E HN 0.355 nan 8.360 nan 0.000 0.396 219 V N 1.666 121.467 119.914 -0.189 0.000 2.304 219 V HA 0.353 4.473 4.120 -0.000 0.000 0.269 219 V C -0.086 175.925 176.094 -0.139 0.000 1.036 219 V CA -0.646 61.600 62.300 -0.089 0.000 0.840 219 V CB -0.138 31.668 31.823 -0.028 0.000 1.036 219 V HN 0.490 nan 8.190 nan 0.000 0.466 220 F N 3.483 123.451 119.950 0.030 0.000 2.859 220 F HA 0.221 4.748 4.527 -0.000 0.000 0.315 220 F C 1.406 177.201 175.800 -0.008 0.000 1.207 220 F CA -0.502 57.501 58.000 0.005 0.000 1.370 220 F CB -0.179 38.809 39.000 -0.020 0.000 1.314 220 F HN 0.681 nan 8.300 nan 0.000 0.555 221 E N 2.121 122.386 120.200 0.108 0.000 1.944 221 E HA 0.228 4.578 4.350 -0.000 0.000 0.272 221 E C 0.037 176.671 176.600 0.055 0.000 1.195 221 E CA -0.524 55.919 56.400 0.072 0.000 0.926 221 E CB 0.228 29.954 29.700 0.044 0.000 1.051 221 E HN 0.599 nan 8.360 nan 0.000 0.404 222 R N 1.482 122.017 120.500 0.058 0.000 2.950 222 R HA 0.898 5.238 4.340 -0.000 0.000 0.253 222 R C -0.901 175.416 176.300 0.028 0.000 1.168 222 R CA -0.872 55.251 56.100 0.038 0.000 1.014 222 R CB 1.650 31.974 30.300 0.040 0.000 1.228 222 R HN 0.413 nan 8.270 nan 0.000 0.487 223 A N -0.654 122.180 122.820 0.024 0.000 2.552 223 A HA 0.656 4.976 4.320 -0.000 0.000 0.308 223 A C -1.068 176.533 177.584 0.029 0.000 1.114 223 A CA -0.201 51.854 52.037 0.029 0.000 0.610 223 A CB 0.952 19.969 19.000 0.028 0.000 1.402 223 A HN 0.841 nan 8.150 nan 0.000 0.563 224 T N 2.103 116.678 114.554 0.033 0.000 4.418 224 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 224 T C -0.949 173.771 174.700 0.034 0.000 0.828 224 T CA 0.056 62.173 62.100 0.029 0.000 1.766 224 T CB -1.513 67.370 68.868 0.025 0.000 1.624 224 T HN 1.558 nan 8.240 nan 0.000 0.831 225 D N 1.097 121.521 120.400 0.041 0.000 3.011 225 D HA 0.016 4.656 4.640 -0.000 0.000 0.268 225 D C 0.086 176.407 176.300 0.034 0.000 1.410 225 D CA 0.546 54.577 54.000 0.051 0.000 1.475 225 D CB 0.157 40.982 40.800 0.042 0.000 1.180 225 D HN 0.334 nan 8.370 nan 0.000 0.569 226 K N 3.138 123.551 120.400 0.022 0.000 2.575 226 K HA 0.190 4.510 4.320 -0.000 0.000 0.236 226 K C -0.137 176.416 176.600 -0.078 0.000 0.976 226 K CA -0.710 55.564 56.287 -0.021 0.000 0.985 226 K CB 0.549 33.030 32.500 -0.032 0.000 1.198 226 K HN 0.106 nan 8.250 nan 0.000 0.464 227 M N 4.520 124.088 119.600 -0.053 0.000 2.246 227 M HA 0.050 4.530 4.480 -0.000 0.000 0.327 227 M C -1.665 174.494 176.300 -0.236 0.000 1.090 227 M CA -1.377 53.855 55.300 -0.114 0.000 1.087 227 M CB -0.555 32.037 32.600 -0.013 0.000 1.587 227 M HN 0.505 nan 8.290 nan 0.000 0.444 228 P HA 0.005 nan 4.420 nan 0.000 0.271 228 P C -0.485 176.733 177.300 -0.137 0.000 1.238 228 P CA -0.106 62.819 63.100 -0.291 0.000 0.794 228 P CB 0.375 31.909 31.700 -0.276 0.000 0.959 229 E N 1.529 121.670 120.200 -0.097 0.000 2.360 229 E HA 0.152 4.502 4.350 -0.000 0.000 0.269 229 E C -1.772 174.797 176.600 -0.050 0.000 1.022 229 E CA -2.079 54.283 56.400 -0.063 0.000 0.887 229 E CB -0.493 29.176 29.700 -0.052 0.000 0.990 229 E HN 0.288 nan 8.360 nan 0.000 0.426 230 P HA -0.051 nan 4.420 nan 0.000 0.258 230 P C -0.939 176.341 177.300 -0.034 0.000 1.172 230 P CA 0.066 63.145 63.100 -0.034 0.000 0.762 230 P CB 0.496 32.177 31.700 -0.033 0.000 0.764 231 A N 4.238 127.040 122.820 -0.030 0.000 2.498 231 A HA 0.256 4.576 4.320 -0.000 0.000 0.239 231 A C 0.705 178.263 177.584 -0.043 0.000 1.068 231 A CA -0.083 51.935 52.037 -0.030 0.000 0.766 231 A CB -0.141 18.844 19.000 -0.026 0.000 1.003 231 A HN 0.700 nan 8.150 nan 0.000 0.497 232 E N 1.195 121.368 120.200 -0.044 0.000 2.392 232 E HA 0.681 5.031 4.350 -0.000 0.000 0.269 232 E C -0.641 175.924 176.600 -0.059 0.000 0.924 232 E CA -0.907 55.462 56.400 -0.053 0.000 0.784 232 E CB 1.443 31.116 29.700 -0.046 0.000 1.292 232 E HN 0.651 nan 8.360 nan 0.000 0.447 233 E N 0.849 121.008 120.200 -0.068 0.000 2.299 233 E HA 0.575 4.925 4.350 -0.000 0.000 0.260 233 E C -0.993 175.576 176.600 -0.052 0.000 0.944 233 E CA -0.917 55.442 56.400 -0.068 0.000 0.815 233 E CB 1.351 30.990 29.700 -0.101 0.000 1.252 233 E HN 0.517 nan 8.360 nan 0.000 0.418 234 I N -1.787 118.758 120.570 -0.041 0.000 3.176 234 I HA 0.335 4.505 4.170 -0.000 0.000 0.311 234 I C -1.528 174.556 176.117 -0.056 0.000 1.373 234 I CA -0.929 60.344 61.300 -0.046 0.000 0.938 234 I CB 0.444 38.422 38.000 -0.036 0.000 1.322 234 I HN 0.434 nan 8.210 nan 0.000 0.499 235 L N 0.794 121.966 121.223 -0.085 0.000 2.431 235 L HA 0.735 5.075 4.340 -0.000 0.000 0.260 235 L C -2.230 174.585 176.870 -0.093 0.000 1.098 235 L CA -1.540 53.207 54.840 -0.154 0.000 0.800 235 L CB 0.633 42.563 42.059 -0.215 0.000 1.210 235 L HN 0.432 nan 8.230 nan 0.000 0.465 236 P HA 0.236 nan 4.420 nan 0.000 0.297 236 P C -1.324 176.085 177.300 0.182 0.000 1.307 236 P CA -0.422 62.706 63.100 0.045 0.000 0.773 236 P CB 0.572 32.321 31.700 0.081 0.000 1.265 237 H N 0.235 119.356 119.070 0.084 0.000 2.572 237 H HA 0.221 4.777 4.556 -0.000 0.000 0.359 237 H C -1.782 173.541 175.328 -0.007 0.000 1.134 237 H CA -2.217 53.852 56.048 0.035 0.000 1.187 237 H CB 2.045 31.796 29.762 -0.018 0.000 1.597 237 H HN 0.207 nan 8.280 nan 0.000 0.524 238 P HA -0.246 nan 4.420 nan 0.000 0.207 238 P C -0.378 176.904 177.300 -0.030 0.000 1.115 238 P CA 1.227 64.088 63.100 -0.399 0.000 0.956 238 P CB 0.036 31.354 31.700 -0.638 0.000 0.774 239 E N 0.314 120.566 120.200 0.086 0.000 2.752 239 E HA 0.296 4.646 4.350 -0.000 0.000 0.241 239 E C 1.263 177.949 176.600 0.144 0.000 1.016 239 E CA 1.309 57.795 56.400 0.144 0.000 0.952 239 E CB -1.262 28.538 29.700 0.166 0.000 0.921 239 E HN 0.629 nan 8.360 nan 0.000 0.515 240 G N 2.477 111.360 108.800 0.138 0.000 2.227 240 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.168 240 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.168 240 G C 0.141 175.122 174.900 0.135 0.000 1.006 240 G CA -0.603 44.584 45.100 0.145 0.000 0.684 240 G HN 0.429 nan 8.290 nan 0.000 0.489 241 I N 0.912 121.559 120.570 0.129 0.000 2.566 241 I HA 0.691 4.861 4.170 -0.000 0.000 0.303 241 I C 0.535 176.730 176.117 0.130 0.000 0.983 241 I CA -0.526 60.856 61.300 0.137 0.000 1.235 241 I CB 1.632 39.703 38.000 0.119 0.000 1.386 241 I HN 0.198 nan 8.210 nan 0.000 0.494 242 E N 2.674 122.947 120.200 0.122 0.000 2.310 242 E HA 0.325 4.675 4.350 -0.000 0.000 0.243 242 E C 0.439 177.090 176.600 0.085 0.000 1.027 242 E CA -0.849 55.609 56.400 0.095 0.000 0.887 242 E CB 0.996 30.745 29.700 0.083 0.000 1.828 242 E HN 0.358 nan 8.360 nan 0.000 0.456 243 L N 0.769 122.028 121.223 0.060 0.000 1.997 243 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 243 L C 2.232 179.140 176.870 0.064 0.000 1.074 243 L CA 2.131 57.000 54.840 0.048 0.000 0.763 243 L CB -0.785 41.292 42.059 0.030 0.000 0.890 243 L HN 0.805 nan 8.230 nan 0.000 0.434 244 G N -1.213 107.629 108.800 0.069 0.000 2.440 244 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 244 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 244 G C 1.488 176.450 174.900 0.102 0.000 1.154 244 G CA 1.271 46.417 45.100 0.077 0.000 0.767 244 G HN 0.345 nan 8.290 nan 0.000 0.552 245 T N 1.384 116.008 114.554 0.117 0.000 2.580 245 T HA -0.218 4.132 4.350 -0.000 0.000 0.265 245 T C 2.222 177.034 174.700 0.186 0.000 1.063 245 T CA 1.403 63.594 62.100 0.150 0.000 1.170 245 T CB -0.462 68.511 68.868 0.174 0.000 0.863 245 T HN 0.134 nan 8.240 nan 0.000 0.418 246 L N 0.606 121.939 121.223 0.183 0.000 2.081 246 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 246 L C 2.253 179.246 176.870 0.204 0.000 1.080 246 L CA 1.704 56.671 54.840 0.211 0.000 0.754 246 L CB -0.718 41.436 42.059 0.158 0.000 0.893 246 L HN 0.191 nan 8.230 nan 0.000 0.433 247 M N -0.807 118.884 119.600 0.152 0.000 2.086 247 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 247 M C 2.232 178.653 176.300 0.202 0.000 1.067 247 M CA 1.710 57.092 55.300 0.136 0.000 1.116 247 M CB -0.885 31.760 32.600 0.075 0.000 1.348 247 M HN 0.291 nan 8.290 nan 0.000 0.407 248 K N -0.370 120.148 120.400 0.196 0.000 1.985 248 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 248 K C 2.068 178.815 176.600 0.245 0.000 1.047 248 K CA 1.198 57.614 56.287 0.215 0.000 0.932 248 K CB -0.177 32.406 32.500 0.137 0.000 0.716 248 K HN 0.217 nan 8.250 nan 0.000 0.439 249 M N 1.152 120.916 119.600 0.273 0.000 2.110 249 M HA -0.225 4.255 4.480 -0.000 0.000 0.257 249 M C 2.340 178.988 176.300 0.581 0.000 1.071 249 M CA 1.847 57.405 55.300 0.429 0.000 1.096 249 M CB -1.370 31.540 32.600 0.516 0.000 1.300 249 M HN 0.139 nan 8.290 nan 0.000 0.411 250 L N -1.420 120.058 121.223 0.425 0.000 1.925 250 L HA -0.221 4.119 4.340 -0.000 0.000 0.214 250 L C 2.515 179.459 176.870 0.123 0.000 1.091 250 L CA 1.661 56.632 54.840 0.218 0.000 0.768 250 L CB -1.487 40.721 42.059 0.248 0.000 0.887 250 L HN 0.299 nan 8.230 nan 0.000 0.433 251 H N -1.229 117.883 119.070 0.070 0.000 2.486 251 H HA -0.292 4.264 4.556 -0.000 0.000 0.285 251 H C 1.424 176.400 175.328 -0.586 0.000 1.129 251 H CA 2.345 58.281 56.048 -0.187 0.000 1.131 251 H CB -0.043 29.639 29.762 -0.134 0.000 1.339 251 H HN 0.395 nan 8.280 nan 0.000 0.503 252 Y N -2.269 117.857 120.300 -0.291 0.000 2.769 252 Y HA 0.273 4.823 4.550 -0.000 0.000 0.266 252 Y C 0.989 176.756 175.900 -0.223 0.000 1.091 252 Y CA 0.718 58.612 58.100 -0.343 0.000 1.272 252 Y CB 0.478 38.796 38.460 -0.236 0.000 1.469 252 Y HN -0.005 nan 8.280 nan 0.000 0.475 253 T N 1.511 116.129 114.554 0.107 0.000 2.932 253 T HA 0.556 4.906 4.350 -0.000 0.000 0.289 253 T C -0.788 174.025 174.700 0.188 0.000 1.039 253 T CA -0.824 61.362 62.100 0.143 0.000 1.024 253 T CB 2.487 71.474 68.868 0.199 0.000 1.090 253 T HN 0.241 nan 8.240 nan 0.000 0.496 261 F N 1.541 121.590 119.950 0.166 0.000 2.818 261 F HA 0.346 4.873 4.527 -0.000 0.000 0.303 261 F C 0.960 176.938 175.800 0.297 0.000 1.250 261 F CA 0.475 58.624 58.000 0.249 0.000 1.409 261 F CB -0.326 38.809 39.000 0.225 0.000 1.183 261 F HN -0.088 nan 8.300 nan 0.000 0.534 262 L N -1.365 120.038 121.223 0.301 0.000 2.718 262 L HA 0.239 4.579 4.340 -0.000 0.000 0.247 262 L C 1.803 178.769 176.870 0.161 0.000 1.028 262 L CA -0.049 54.920 54.840 0.215 0.000 1.031 262 L CB -0.032 42.120 42.059 0.154 0.000 1.910 262 L HN -0.173 nan 8.230 nan 0.000 0.526 263 R N -0.791 119.807 120.500 0.162 0.000 2.426 263 R HA 0.048 4.388 4.340 -0.000 0.000 0.263 263 R C 1.100 177.501 176.300 0.168 0.000 0.961 263 R CA 0.176 56.351 56.100 0.125 0.000 1.086 263 R CB 0.510 30.875 30.300 0.107 0.000 1.186 263 R HN 0.293 nan 8.270 nan 0.000 0.537 264 Y N -0.875 119.438 120.300 0.022 0.000 2.673 264 Y HA 0.172 4.722 4.550 -0.000 0.000 0.278 264 Y C 1.076 176.903 175.900 -0.121 0.000 1.127 264 Y CA 0.723 58.815 58.100 -0.014 0.000 1.261 264 Y CB 0.665 39.151 38.460 0.044 0.000 1.412 264 Y HN 0.040 nan 8.280 nan 0.000 0.496 265 S N -0.644 114.827 115.700 -0.381 0.000 2.661 265 S HA 0.388 4.858 4.470 -0.000 0.000 0.245 265 S C -1.054 172.896 174.600 -1.082 0.000 1.117 265 S CA -0.412 57.330 58.200 -0.764 0.000 1.091 265 S CB -1.141 61.505 63.200 -0.923 0.000 0.887 265 S HN 0.118 nan 8.310 nan 0.000 0.491 266 F N 2.018 121.829 119.950 -0.233 0.000 3.020 266 F HA 0.281 4.808 4.527 -0.000 0.000 0.389 266 F C 0.694 176.393 175.800 -0.170 0.000 1.265 266 F CA -1.703 56.165 58.000 -0.220 0.000 1.195 266 F CB -0.189 38.638 39.000 -0.289 0.000 2.250 266 F HN 0.480 nan 8.300 nan 0.000 0.627 267 C N 0.891 120.173 119.300 -0.030 0.000 2.717 267 C HA 0.073 4.533 4.460 -0.000 0.000 0.392 267 C C 1.252 176.270 174.990 0.047 0.000 1.269 267 C CA -1.066 57.950 59.018 -0.002 0.000 1.727 267 C CB -0.137 27.597 27.740 -0.009 0.000 2.623 267 C HN 0.771 nan 8.230 nan 0.000 0.631 272 L N 0.887 122.129 121.223 0.032 0.000 2.141 272 L HA 0.004 4.344 4.340 -0.000 0.000 0.209 272 L C 1.792 178.681 176.870 0.032 0.000 1.094 272 L CA 2.483 57.341 54.840 0.029 0.000 0.763 272 L CB -0.564 41.510 42.059 0.024 0.000 0.908 272 L HN 0.212 nan 8.230 nan 0.000 0.437 273 T N -0.487 114.086 114.554 0.031 0.000 3.129 273 T HA 0.248 4.597 4.350 -0.000 0.000 0.251 273 T C 1.621 176.347 174.700 0.044 0.000 1.117 273 T CA 0.607 62.726 62.100 0.032 0.000 1.034 273 T CB -0.077 68.801 68.868 0.017 0.000 0.968 273 T HN 0.488 nan 8.240 nan 0.000 0.526 274 A N 2.438 125.289 122.820 0.051 0.000 1.901 274 A HA 0.058 4.378 4.320 -0.000 0.000 0.210 274 A C 2.211 179.836 177.584 0.068 0.000 1.208 274 A CA 0.635 52.714 52.037 0.069 0.000 0.644 274 A CB -0.205 18.840 19.000 0.075 0.000 0.863 274 A HN 0.593 nan 8.150 nan 0.000 0.454 275 E N -0.129 120.103 120.200 0.054 0.000 2.274 275 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 275 E C 1.583 178.206 176.600 0.039 0.000 0.996 275 E CA 1.143 57.569 56.400 0.045 0.000 0.840 275 E CB -0.216 29.506 29.700 0.036 0.000 0.772 275 E HN 0.717 nan 8.360 nan 0.000 0.491 276 E N 0.564 120.789 120.200 0.041 0.000 2.299 276 E HA -0.000 4.350 4.350 -0.000 0.000 0.193 276 E C 1.888 178.513 176.600 0.041 0.000 0.998 276 E CA 0.256 56.678 56.400 0.036 0.000 0.851 276 E CB 0.183 29.904 29.700 0.034 0.000 0.795 276 E HN 0.376 nan 8.360 nan 0.000 0.492 277 I N -0.037 120.568 120.570 0.059 0.000 2.585 277 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 277 I C 2.249 178.390 176.117 0.040 0.000 1.129 277 I CA 0.080 61.424 61.300 0.073 0.000 1.455 277 I CB -0.069 38.026 38.000 0.158 0.000 1.111 277 I HN 0.250 nan 8.210 nan 0.000 0.433 278 C N 1.404 120.733 119.300 0.049 0.000 2.401 278 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 278 C C 2.728 177.725 174.990 0.010 0.000 1.233 278 C CA 1.079 60.117 59.018 0.034 0.000 1.753 278 C CB -1.138 26.627 27.740 0.042 0.000 2.029 278 C HN 0.451 nan 8.230 nan 0.000 0.478 279 K N 1.564 121.971 120.400 0.011 0.000 2.026 279 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 279 K C 2.026 178.620 176.600 -0.010 0.000 1.048 279 K CA 1.638 57.926 56.287 0.003 0.000 0.929 279 K CB -0.385 32.119 32.500 0.007 0.000 0.713 279 K HN 0.453 nan 8.250 nan 0.000 0.439 280 A N 0.578 123.388 122.820 -0.016 0.000 2.264 280 A HA 0.097 4.417 4.320 -0.000 0.000 0.207 280 A C 1.780 179.327 177.584 -0.063 0.000 1.196 280 A CA 1.316 53.333 52.037 -0.034 0.000 0.778 280 A CB -0.468 18.512 19.000 -0.032 0.000 0.779 280 A HN 0.357 nan 8.150 nan 0.000 0.483 281 A N -2.628 120.156 122.820 -0.060 0.000 2.009 281 A HA 0.504 4.824 4.320 -0.000 0.000 0.197 281 A C 1.555 179.114 177.584 -0.042 0.000 1.471 281 A CA 1.094 53.084 52.037 -0.078 0.000 0.973 281 A CB 0.063 19.002 19.000 -0.101 0.000 1.020 281 A HN 1.694 nan 8.150 nan 0.000 0.476 282 G N -0.958 107.827 108.800 -0.024 0.000 2.164 282 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.154 282 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.154 282 G C -0.185 174.713 174.900 -0.005 0.000 1.014 282 G CA -0.026 45.067 45.100 -0.011 0.000 0.683 282 G HN 0.391 nan 8.290 nan 0.000 0.500 283 L N 1.040 122.261 121.223 -0.003 0.000 2.331 283 L HA 0.565 4.905 4.340 -0.000 0.000 0.275 283 L C -0.455 176.423 176.870 0.012 0.000 1.022 283 L CA -1.196 53.648 54.840 0.006 0.000 0.812 283 L CB 1.337 43.404 42.059 0.014 0.000 1.257 283 L HN -0.048 nan 8.230 nan 0.000 0.435 284 D N 2.527 122.935 120.400 0.013 0.000 2.308 284 D HA 0.162 4.802 4.640 -0.000 0.000 0.251 284 D C -1.904 174.411 176.300 0.025 0.000 1.127 284 D CA -1.222 52.787 54.000 0.015 0.000 0.876 284 D CB 1.614 42.421 40.800 0.011 0.000 1.176 284 D HN 0.236 nan 8.370 nan 0.000 0.446 285 P HA -0.056 nan 4.420 nan 0.000 0.296 285 P C 0.430 177.752 177.300 0.036 0.000 1.447 285 P CA 0.864 63.986 63.100 0.036 0.000 0.750 285 P CB 0.144 31.863 31.700 0.032 0.000 1.451 286 E N -1.071 119.147 120.200 0.031 0.000 2.626 286 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 286 E C 0.867 177.480 176.600 0.022 0.000 0.950 286 E CA -0.087 56.329 56.400 0.027 0.000 1.583 286 E CB 0.151 29.862 29.700 0.019 0.000 1.881 286 E HN 0.187 nan 8.360 nan 0.000 0.979 287 I N 2.046 122.627 120.570 0.018 0.000 3.245 287 I HA 0.003 4.173 4.170 -0.000 0.000 0.290 287 I C -0.140 175.981 176.117 0.008 0.000 1.269 287 I CA -0.114 61.191 61.300 0.009 0.000 1.383 287 I CB 0.266 38.269 38.000 0.004 0.000 1.337 287 I HN -0.011 nan 8.210 nan 0.000 0.599 288 D N 4.259 124.655 120.400 -0.007 0.000 2.362 288 D HA 0.268 4.908 4.640 -0.000 0.000 0.242 288 D C -1.590 174.689 176.300 -0.035 0.000 1.132 288 D CA -1.456 52.533 54.000 -0.018 0.000 0.907 288 D CB 0.081 40.867 40.800 -0.024 0.000 1.195 288 D HN 0.428 nan 8.370 nan 0.000 0.429 289 P HA -0.238 nan 4.420 nan 0.000 0.202 289 P C 0.587 177.805 177.300 -0.137 0.000 1.149 289 P CA 1.209 64.208 63.100 -0.170 0.000 0.931 289 P CB -0.287 31.213 31.700 -0.334 0.000 0.762 290 H N 0.058 118.988 119.070 -0.234 0.000 2.767 290 H HA 0.289 4.845 4.556 -0.000 0.000 0.380 290 H C 0.496 175.774 175.328 -0.083 0.000 1.409 290 H CA 0.339 56.291 56.048 -0.160 0.000 1.463 290 H CB -0.523 29.150 29.762 -0.148 0.000 1.514 290 H HN 0.475 nan 8.280 nan 0.000 0.619 291 A N 1.922 124.096 122.820 -1.077 0.000 2.596 291 A HA -0.211 4.109 4.320 -0.000 0.000 0.300 291 A C 1.236 178.652 177.584 -0.280 0.000 1.495 291 A CA 1.193 52.786 52.037 -0.739 0.000 0.769 291 A CB -2.145 16.456 19.000 -0.666 0.000 1.047 291 A HN 0.645 nan 8.150 nan 0.000 0.436 292 L N -1.372 119.757 121.223 -0.158 0.000 2.127 292 L HA 0.421 4.761 4.340 -0.000 0.000 0.203 292 L C 1.561 178.403 176.870 -0.047 0.000 1.080 292 L CA 1.071 55.867 54.840 -0.072 0.000 0.768 292 L CB -0.129 41.916 42.059 -0.023 0.000 0.924 292 L HN 1.164 nan 8.230 nan 0.000 0.444 293 G N -1.252 107.527 108.800 -0.035 0.000 2.341 293 G HA2 0.115 4.075 3.960 -0.000 0.000 0.293 293 G HA3 0.115 4.075 3.960 -0.000 0.000 0.293 293 G C -0.545 174.361 174.900 0.010 0.000 1.298 293 G CA -0.706 44.388 45.100 -0.010 0.000 0.868 293 G HN -0.131 nan 8.290 nan 0.000 0.540 294 R N -0.946 119.572 120.500 0.029 0.000 2.419 294 R HA 0.190 4.530 4.340 -0.000 0.000 0.235 294 R C 1.058 177.389 176.300 0.053 0.000 0.899 294 R CA 0.170 56.288 56.100 0.030 0.000 1.048 294 R CB 0.600 30.914 30.300 0.023 0.000 1.182 294 R HN 0.613 nan 8.270 nan 0.000 0.544 295 H N 0.947 120.007 119.070 -0.018 0.000 3.017 295 H HA 0.242 4.798 4.556 -0.000 0.000 0.255 295 H C 0.273 175.587 175.328 -0.023 0.000 0.990 295 H CA 0.389 56.426 56.048 -0.019 0.000 1.205 295 H CB 1.021 30.771 29.762 -0.019 0.000 1.460 295 H HN 0.141 nan 8.280 nan 0.000 0.478 296 E N 0.324 120.587 120.200 0.105 0.000 2.403 296 E HA 0.162 4.512 4.350 -0.000 0.000 0.187 296 E C 1.257 177.850 176.600 -0.012 0.000 1.073 296 E CA 0.243 56.676 56.400 0.055 0.000 0.888 296 E CB 0.670 30.398 29.700 0.047 0.000 1.035 296 E HN 0.357 nan 8.360 nan 0.000 0.471 297 A N 0.996 123.792 122.820 -0.039 0.000 1.956 297 A HA 0.012 4.332 4.320 -0.000 0.000 0.212 297 A C 1.959 179.488 177.584 -0.091 0.000 1.188 297 A CA 0.202 52.214 52.037 -0.043 0.000 0.675 297 A CB 0.085 19.077 19.000 -0.013 0.000 0.845 297 A HN 0.044 nan 8.150 nan 0.000 0.455 298 R N 0.144 120.561 120.500 -0.138 0.000 2.285 298 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 298 R C 1.578 177.787 176.300 -0.153 0.000 1.068 298 R CA 1.135 57.143 56.100 -0.154 0.000 1.004 298 R CB -0.094 30.079 30.300 -0.211 0.000 0.873 298 R HN 0.452 nan 8.270 nan 0.000 0.467 299 K N -0.043 120.271 120.400 -0.142 0.000 2.166 299 K HA 0.002 4.322 4.320 -0.000 0.000 0.201 299 K C 1.697 178.183 176.600 -0.189 0.000 1.052 299 K CA 0.400 56.610 56.287 -0.129 0.000 0.969 299 K CB 0.078 32.534 32.500 -0.074 0.000 0.761 299 K HN -0.004 nan 8.250 nan 0.000 0.459 300 L N 1.255 122.342 121.223 -0.226 0.000 2.240 300 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 300 L C 1.724 178.132 176.870 -0.770 0.000 1.106 300 L CA 1.073 55.684 54.840 -0.381 0.000 0.793 300 L CB -0.113 41.797 42.059 -0.247 0.000 0.927 300 L HN 0.073 nan 8.230 nan 0.000 0.446 301 I N 0.175 120.432 120.570 -0.521 0.000 2.194 301 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 301 I C 2.228 178.044 176.117 -0.501 0.000 1.093 301 I CA 1.548 62.550 61.300 -0.497 0.000 1.355 301 I CB -0.993 36.917 38.000 -0.149 0.000 1.046 301 I HN 0.450 nan 8.210 nan 0.000 0.413 302 E N 0.320 120.316 120.200 -0.339 0.000 2.435 302 E HA 0.032 4.382 4.350 -0.000 0.000 0.195 302 E C 2.014 178.473 176.600 -0.235 0.000 1.029 302 E CA 0.566 56.846 56.400 -0.200 0.000 0.865 302 E CB -0.002 29.626 29.700 -0.121 0.000 0.833 302 E HN 0.415 nan 8.360 nan 0.000 0.510 303 A N 0.314 122.875 122.820 -0.433 0.000 2.248 303 A HA -0.098 4.222 4.320 -0.000 0.000 0.210 303 A C 1.099 178.588 177.584 -0.158 0.000 1.174 303 A CA 0.902 52.748 52.037 -0.319 0.000 0.750 303 A CB -0.305 18.472 19.000 -0.372 0.000 0.780 303 A HN 0.133 nan 8.150 nan 0.000 0.478 304 F N -0.756 119.159 119.950 -0.059 0.000 2.480 304 F HA 0.147 4.674 4.527 -0.000 0.000 0.280 304 F C 2.088 177.866 175.800 -0.038 0.000 1.002 304 F CA -0.081 57.876 58.000 -0.072 0.000 1.325 304 F CB -0.952 37.979 39.000 -0.115 0.000 1.134 304 F HN 0.084 nan 8.300 nan 0.000 0.646 305 E N 1.627 121.919 120.200 0.153 0.000 2.068 305 E HA -0.263 4.087 4.350 -0.000 0.000 0.207 305 E C 1.835 178.472 176.600 0.063 0.000 1.032 305 E CA 1.740 58.194 56.400 0.090 0.000 0.839 305 E CB -0.691 29.033 29.700 0.040 0.000 0.758 305 E HN 0.421 nan 8.360 nan 0.000 0.457 306 K N 0.354 120.773 120.400 0.032 0.000 2.362 306 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 306 K C 0.931 177.552 176.600 0.036 0.000 1.046 306 K CA 0.281 56.582 56.287 0.024 0.000 0.952 306 K CB 0.304 32.805 32.500 0.003 0.000 0.753 306 K HN -0.069 nan 8.250 nan 0.000 0.466 307 V N 3.222 123.169 119.914 0.055 0.000 2.271 307 V HA 0.082 4.202 4.120 -0.000 0.000 0.259 307 V C -1.105 175.028 176.094 0.066 0.000 1.030 307 V CA -1.029 61.304 62.300 0.055 0.000 0.957 307 V CB -0.095 31.762 31.823 0.056 0.000 1.186 307 V HN 0.162 nan 8.190 nan 0.000 0.471 308 K N 5.304 125.741 120.400 0.062 0.000 2.447 308 K HA 0.322 4.642 4.320 -0.000 0.000 0.281 308 K C -0.480 176.156 176.600 0.061 0.000 1.031 308 K CA 0.435 56.764 56.287 0.070 0.000 1.019 308 K CB 0.362 32.901 32.500 0.066 0.000 0.918 308 K HN 0.327 nan 8.250 nan 0.000 0.476 309 I N 2.973 123.585 120.570 0.069 0.000 3.023 309 I HA 0.252 4.422 4.170 -0.000 0.000 0.312 309 I C 1.434 177.602 176.117 0.085 0.000 1.056 309 I CA -1.603 59.732 61.300 0.058 0.000 1.033 309 I CB 0.943 38.958 38.000 0.025 0.000 1.233 309 I HN 0.840 nan 8.210 nan 0.000 0.462 310 M N 2.104 121.742 119.600 0.064 0.000 8.616 310 M HA -0.232 4.248 4.480 -0.000 0.000 0.386 310 M C 0.097 176.439 176.300 0.069 0.000 0.637 310 M CA 2.469 57.804 55.300 0.059 0.000 1.071 310 M CB -0.166 32.466 32.600 0.053 0.000 1.064 310 M HN 0.860 nan 8.290 nan 0.000 1.226 311 A N -1.291 121.576 122.820 0.078 0.000 2.577 311 A HA 0.665 4.985 4.320 -0.000 0.000 0.297 311 A C -2.707 174.855 177.584 -0.036 0.000 1.060 311 A CA -1.287 50.747 52.037 -0.005 0.000 0.697 311 A CB 0.423 19.394 19.000 -0.048 0.000 1.281 311 A HN 0.429 nan 8.150 nan 0.000 0.402 312 P HA 0.288 nan 4.420 nan 0.000 0.313 312 P C -2.537 174.696 177.300 -0.112 0.000 1.332 312 P CA -0.156 62.785 63.100 -0.264 0.000 0.777 312 P CB -0.220 31.151 31.700 -0.548 0.000 1.599 313 P HA 0.190 nan 4.420 nan 0.000 0.301 313 P C -0.183 177.060 177.300 -0.096 0.000 1.361 313 P CA -0.362 62.693 63.100 -0.075 0.000 0.994 313 P CB 1.822 33.493 31.700 -0.048 0.000 1.234 314 T N -2.054 112.448 114.554 -0.086 0.000 2.953 314 T HA -0.018 4.332 4.350 -0.000 0.000 0.247 314 T C 0.725 175.378 174.700 -0.078 0.000 1.029 314 T CA 0.630 62.674 62.100 -0.095 0.000 1.144 314 T CB -1.065 67.751 68.868 -0.086 0.000 0.870 314 T HN 0.363 nan 8.240 nan 0.000 0.446 315 D N 1.713 122.076 120.400 -0.062 0.000 2.540 315 D HA 0.113 4.753 4.640 -0.000 0.000 0.237 315 D C 1.004 177.272 176.300 -0.052 0.000 1.181 315 D CA 0.143 54.112 54.000 -0.052 0.000 1.119 315 D CB -0.908 39.867 40.800 -0.042 0.000 1.119 315 D HN 0.612 nan 8.370 nan 0.000 0.498 316 C N 1.029 120.295 119.300 -0.057 0.000 4.635 316 C HA 0.420 4.880 4.460 -0.000 0.000 0.400 316 C C -0.344 174.617 174.990 -0.048 0.000 1.766 316 C CA -0.612 58.374 59.018 -0.053 0.000 1.939 316 C CB -0.933 26.773 27.740 -0.057 0.000 3.009 316 C HN 0.369 nan 8.230 nan 0.000 0.621 317 L N 2.284 123.476 121.223 -0.052 0.000 2.260 317 L HA 0.808 5.148 4.340 -0.000 0.000 0.265 317 L C 0.286 177.131 176.870 -0.041 0.000 1.015 317 L CA 0.294 55.108 54.840 -0.044 0.000 0.826 317 L CB 1.957 43.985 42.059 -0.052 0.000 1.373 317 L HN 0.397 nan 8.230 nan 0.000 0.450 318 S N 0.282 115.961 115.700 -0.034 0.000 2.389 318 S HA 0.560 5.030 4.470 -0.000 0.000 0.201 318 S C -2.665 171.925 174.600 -0.017 0.000 1.422 318 S CA -1.103 57.080 58.200 -0.028 0.000 1.216 318 S CB 0.584 63.771 63.200 -0.022 0.000 1.130 318 S HN 0.378 nan 8.310 nan 0.000 0.465 319 P HA 0.233 nan 4.420 nan 0.000 0.271 319 P C 0.654 177.978 177.300 0.039 0.000 1.244 319 P CA -0.608 62.493 63.100 0.001 0.000 0.793 319 P CB 0.715 32.408 31.700 -0.011 0.000 0.984 320 I N -0.707 119.926 120.570 0.106 0.000 2.333 320 I HA 0.091 4.261 4.170 -0.000 0.000 0.246 320 I C 1.339 177.453 176.117 -0.005 0.000 1.106 320 I CA 1.770 63.093 61.300 0.038 0.000 1.411 320 I CB -1.407 36.599 38.000 0.010 0.000 1.082 320 I HN 0.714 nan 8.210 nan 0.000 0.420 321 G N 0.796 109.605 108.800 0.015 0.000 2.801 321 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.648 321 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.648 321 G C 0.302 175.207 174.900 0.007 0.000 1.415 321 G CA -0.500 44.600 45.100 -0.001 0.000 0.887 321 G HN 0.190 nan 8.290 nan 0.000 0.627 322 E N 0.426 120.627 120.200 0.002 0.000 2.097 322 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 322 E C 1.730 178.336 176.600 0.011 0.000 1.000 322 E CA 1.905 58.305 56.400 0.000 0.000 0.804 322 E CB 0.150 29.837 29.700 -0.022 0.000 0.740 322 E HN 0.601 nan 8.360 nan 0.000 0.454 323 D N -0.158 120.245 120.400 0.005 0.000 2.087 323 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 323 D C 1.863 178.210 176.300 0.078 0.000 0.980 323 D CA 0.693 54.713 54.000 0.033 0.000 0.849 323 D CB -0.045 40.761 40.800 0.010 0.000 1.001 323 D HN -0.075 nan 8.370 nan 0.000 0.452 324 L N 0.897 122.139 121.223 0.031 0.000 2.054 324 L HA -0.248 4.092 4.340 -0.000 0.000 0.220 324 L C 2.516 179.390 176.870 0.007 0.000 1.081 324 L CA 1.410 56.258 54.840 0.014 0.000 0.780 324 L CB -0.815 41.231 42.059 -0.021 0.000 0.893 324 L HN 0.285 nan 8.230 nan 0.000 0.438 325 I N -2.136 118.437 120.570 0.006 0.000 2.087 325 I HA -0.430 3.740 4.170 -0.000 0.000 0.240 325 I C 2.488 178.615 176.117 0.016 0.000 1.054 325 I CA 1.924 63.215 61.300 -0.015 0.000 1.311 325 I CB -0.504 37.499 38.000 0.006 0.000 1.024 325 I HN 0.268 nan 8.210 nan 0.000 0.402 326 Y N 2.088 122.351 120.300 -0.063 0.000 1.967 326 Y HA -0.379 4.171 4.550 -0.000 0.000 0.260 326 Y C 2.848 178.714 175.900 -0.056 0.000 1.181 326 Y CA 1.895 59.956 58.100 -0.066 0.000 1.097 326 Y CB -0.548 37.876 38.460 -0.061 0.000 0.934 326 Y HN 0.056 nan 8.280 nan 0.000 0.492 327 R N -0.006 120.477 120.500 -0.028 0.000 2.115 327 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 327 R C 2.557 178.777 176.300 -0.134 0.000 1.133 327 R CA 1.362 57.402 56.100 -0.100 0.000 0.935 327 R CB -1.829 28.470 30.300 -0.002 0.000 0.853 327 R HN 0.636 nan 8.270 nan 0.000 0.433 328 G N 1.578 110.321 108.800 -0.095 0.000 2.703 328 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.222 328 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.222 328 G C 1.492 176.323 174.900 -0.116 0.000 1.183 328 G CA 1.785 46.821 45.100 -0.108 0.000 0.775 328 G HN 0.242 nan 8.290 nan 0.000 0.615 329 L N 0.052 121.186 121.223 -0.149 0.000 2.022 329 L HA 0.142 4.482 4.340 -0.000 0.000 0.204 329 L C 2.580 179.351 176.870 -0.166 0.000 1.076 329 L CA 1.756 56.513 54.840 -0.140 0.000 0.749 329 L CB -1.117 40.856 42.059 -0.143 0.000 0.903 329 L HN 0.385 nan 8.230 nan 0.000 0.439 330 E N 0.601 120.626 120.200 -0.291 0.000 2.236 330 E HA -0.334 4.016 4.350 -0.000 0.000 0.205 330 E C 2.021 178.532 176.600 -0.148 0.000 1.028 330 E CA 1.846 58.079 56.400 -0.279 0.000 0.827 330 E CB 0.039 29.463 29.700 -0.459 0.000 0.735 330 E HN 0.442 nan 8.360 nan 0.000 0.470 331 K N -0.387 119.943 120.400 -0.115 0.000 2.166 331 K HA -0.048 4.272 4.320 -0.000 0.000 0.201 331 K C 1.457 178.046 176.600 -0.019 0.000 1.052 331 K CA 0.891 57.146 56.287 -0.053 0.000 0.969 331 K CB 0.214 32.693 32.500 -0.035 0.000 0.761 331 K HN -0.066 nan 8.250 nan 0.000 0.459 332 E N 0.712 120.907 120.200 -0.009 0.000 2.368 332 E HA 0.003 4.353 4.350 -0.000 0.000 0.188 332 E C -0.427 176.195 176.600 0.037 0.000 1.061 332 E CA 0.135 56.561 56.400 0.044 0.000 0.933 332 E CB 0.235 29.991 29.700 0.093 0.000 1.091 332 E HN 0.296 nan 8.360 nan 0.000 0.458 333 T N -4.396 110.160 114.554 0.003 0.000 2.636 333 T HA 0.334 4.684 4.350 -0.000 0.000 0.232 333 T C -0.463 174.233 174.700 -0.006 0.000 1.011 333 T CA -0.186 61.919 62.100 0.007 0.000 1.264 333 T CB 1.092 69.959 68.868 -0.002 0.000 1.814 333 T HN -0.125 nan 8.240 nan 0.000 0.433 334 T N -0.036 114.511 114.554 -0.012 0.000 3.974 334 T HA 0.494 4.844 4.350 -0.000 0.000 0.208 334 T C -0.551 174.145 174.700 -0.007 0.000 0.777 334 T CA -0.472 61.623 62.100 -0.008 0.000 1.503 334 T CB 0.107 68.976 68.868 0.002 0.000 0.853 334 T HN 0.686 nan 8.240 nan 0.000 0.600 335 V N 0.562 120.466 119.914 -0.017 0.000 3.561 335 V HA 0.606 4.726 4.120 -0.000 0.000 0.290 335 V C -0.167 175.949 176.094 0.036 0.000 1.052 335 V CA 0.135 62.433 62.300 -0.003 0.000 0.973 335 V CB 2.002 33.805 31.823 -0.034 0.000 1.243 335 V HN 0.583 nan 8.190 nan 0.000 0.432 336 D N -0.823 119.623 120.400 0.076 0.000 2.680 336 D HA 0.223 4.862 4.640 -0.000 0.000 0.295 336 D C -0.782 175.594 176.300 0.126 0.000 1.097 336 D CA 0.577 54.651 54.000 0.123 0.000 0.952 336 D CB 0.602 41.515 40.800 0.188 0.000 1.491 336 D HN 0.346 nan 8.370 nan 0.000 0.486 337 F N 1.610 121.474 119.950 -0.142 0.000 2.507 337 F HA 0.567 5.094 4.527 -0.000 0.000 0.328 337 F C -1.398 174.359 175.800 -0.071 0.000 1.136 337 F CA -0.811 57.055 58.000 -0.222 0.000 0.930 337 F CB 1.018 39.486 39.000 -0.886 0.000 1.166 337 F HN -0.265 nan 8.300 nan 0.000 0.436 338 I N 4.633 124.729 120.570 -0.790 0.000 2.846 338 I HA 0.841 5.011 4.170 -0.000 0.000 0.307 338 I C -0.842 174.906 176.117 -0.614 0.000 1.053 338 I CA -1.280 59.707 61.300 -0.521 0.000 1.050 338 I CB 2.170 40.119 38.000 -0.085 0.000 1.239 338 I HN 0.783 nan 8.210 nan 0.000 0.439 339 A N 2.539 125.190 122.820 -0.282 0.000 2.465 339 A HA 0.657 4.977 4.320 -0.000 0.000 0.292 339 A C -0.782 176.781 177.584 -0.035 0.000 1.041 339 A CA -0.404 51.530 52.037 -0.171 0.000 0.718 339 A CB 1.917 20.836 19.000 -0.135 0.000 1.266 339 A HN 0.598 nan 8.150 nan 0.000 0.403 340 T N 0.541 115.080 114.554 -0.024 0.000 2.950 340 T HA 0.828 5.178 4.350 -0.000 0.000 0.288 340 T C -0.557 174.140 174.700 -0.004 0.000 1.035 340 T CA -0.250 61.857 62.100 0.011 0.000 1.028 340 T CB 1.007 69.894 68.868 0.031 0.000 1.109 340 T HN 0.989 nan 8.240 nan 0.000 0.514 341 S N 1.368 117.077 115.700 0.015 0.000 2.605 341 S HA 0.360 4.830 4.470 -0.000 0.000 0.279 341 S C -1.128 173.487 174.600 0.025 0.000 1.166 341 S CA -0.692 57.516 58.200 0.013 0.000 0.975 341 S CB 1.697 64.909 63.200 0.021 0.000 1.111 341 S HN 0.719 nan 8.310 nan 0.000 0.465 342 T N 3.881 118.443 114.554 0.013 0.000 3.053 342 T HA 0.343 4.693 4.350 -0.000 0.000 0.363 342 T C 0.096 174.797 174.700 0.000 0.000 1.239 342 T CA -0.695 61.413 62.100 0.014 0.000 1.071 342 T CB 0.243 69.114 68.868 0.006 0.000 1.089 342 T HN 0.231 nan 8.240 nan 0.000 0.527 343 R N 2.502 123.006 120.500 0.006 0.000 2.594 343 R HA 0.236 4.576 4.340 -0.000 0.000 0.272 343 R C 0.588 176.865 176.300 -0.037 0.000 1.074 343 R CA -0.360 55.735 56.100 -0.008 0.000 1.105 343 R CB 0.617 30.922 30.300 0.008 0.000 1.008 343 R HN 0.595 nan 8.270 nan 0.000 0.472 344 K N 3.120 123.491 120.400 -0.050 0.000 2.542 344 K HA -0.043 4.277 4.320 -0.000 0.000 0.276 344 K C -1.895 174.628 176.600 -0.127 0.000 0.963 344 K CA -0.504 55.737 56.287 -0.077 0.000 0.975 344 K CB -0.152 32.306 32.500 -0.071 0.000 0.901 344 K HN 0.375 nan 8.250 nan 0.000 0.506 345 P HA 0.038 nan 4.420 nan 0.000 0.269 345 P C -1.057 176.011 177.300 -0.387 0.000 1.252 345 P CA 0.050 63.000 63.100 -0.251 0.000 0.780 345 P CB 0.939 32.524 31.700 -0.191 0.000 0.829 346 A N 3.995 126.398 122.820 -0.695 0.000 2.239 346 A HA 0.701 5.021 4.320 -0.000 0.000 0.303 346 A C -0.435 176.429 177.584 -1.199 0.000 1.114 346 A CA -0.624 50.895 52.037 -0.864 0.000 0.871 346 A CB 1.203 19.701 19.000 -0.836 0.000 1.201 346 A HN 0.455 nan 8.150 nan 0.000 0.506 347 V N -0.332 119.219 119.914 -0.605 0.000 3.012 347 V HA 0.700 4.820 4.120 -0.000 0.000 0.307 347 V C -1.808 174.531 176.094 0.409 0.000 1.166 347 V CA -0.636 61.597 62.300 -0.111 0.000 0.974 347 V CB 1.908 33.632 31.823 -0.165 0.000 1.040 347 V HN 1.325 nan 8.190 nan 0.000 0.428 348 Y N 2.633 123.199 120.300 0.443 0.000 2.570 348 Y HA 0.683 5.233 4.550 -0.000 0.000 0.345 348 Y C 0.695 176.667 175.900 0.120 0.000 1.014 348 Y CA -0.830 57.410 58.100 0.233 0.000 1.063 348 Y CB 1.389 39.907 38.460 0.097 0.000 1.272 348 Y HN 0.859 nan 8.280 nan 0.000 0.477 349 S N 1.906 117.813 115.700 0.345 0.000 3.388 349 S HA -0.013 4.457 4.470 -0.000 0.000 0.134 349 S C 1.333 175.997 174.600 0.107 0.000 0.306 349 S CA 1.783 60.122 58.200 0.231 0.000 1.409 349 S CB -1.669 61.699 63.200 0.280 0.000 0.732 349 S HN 2.243 nan 8.310 nan 0.000 0.223 350 G N 2.182 110.966 108.800 -0.026 0.000 2.345 350 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 350 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 350 G C -0.113 174.658 174.900 -0.216 0.000 1.058 350 G CA -0.001 45.060 45.100 -0.064 0.000 0.632 350 G HN 0.681 nan 8.290 nan 0.000 0.508 351 N N 2.958 121.360 118.700 -0.496 0.000 2.414 351 N HA 0.514 5.254 4.740 -0.000 0.000 0.256 351 N C -2.882 172.374 175.510 -0.423 0.000 1.029 351 N CA -1.094 51.653 53.050 -0.505 0.000 0.948 351 N CB 1.596 39.731 38.487 -0.586 0.000 1.102 351 N HN 0.203 nan 8.380 nan 0.000 0.496 352 P HA 0.241 nan 4.420 nan 0.000 0.271 352 P C -0.844 176.494 177.300 0.064 0.000 1.218 352 P CA -0.049 62.984 63.100 -0.111 0.000 0.780 352 P CB 0.346 31.969 31.700 -0.128 0.000 0.901 353 F N 0.232 120.131 119.950 -0.084 0.000 2.665 353 F HA 0.673 5.200 4.527 -0.000 0.000 0.308 353 F C -1.598 174.178 175.800 -0.042 0.000 1.112 353 F CA -1.517 56.460 58.000 -0.038 0.000 0.972 353 F CB 0.910 39.936 39.000 0.043 0.000 1.295 353 F HN 0.225 nan 8.300 nan 0.000 0.440 354 V N 0.529 120.480 119.914 0.060 0.000 2.789 354 V HA 0.926 5.046 4.120 -0.000 0.000 0.311 354 V C -1.693 174.432 176.094 0.051 0.000 1.073 354 V CA -0.986 61.299 62.300 -0.026 0.000 0.921 354 V CB 1.297 33.073 31.823 -0.079 0.000 1.009 354 V HN 0.927 nan 8.190 nan 0.000 0.426 355 V N 3.611 123.571 119.914 0.077 0.000 2.540 355 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 355 V C -0.249 175.889 176.094 0.073 0.000 1.035 355 V CA -0.316 62.038 62.300 0.089 0.000 0.873 355 V CB 1.794 33.708 31.823 0.150 0.000 0.992 355 V HN 1.081 nan 8.190 nan 0.000 0.428 356 E N 2.632 122.895 120.200 0.104 0.000 2.227 356 E HA 0.746 5.096 4.350 -0.000 0.000 0.268 356 E C -1.509 175.167 176.600 0.127 0.000 0.907 356 E CA -0.654 55.812 56.400 0.110 0.000 0.786 356 E CB 2.901 32.686 29.700 0.141 0.000 1.191 356 E HN 0.369 nan 8.360 nan 0.000 0.411 357 V N 1.618 121.588 119.914 0.092 0.000 2.623 357 V HA 0.674 4.794 4.120 -0.000 0.000 0.304 357 V C -0.381 175.753 176.094 0.067 0.000 1.054 357 V CA -0.390 61.964 62.300 0.089 0.000 0.882 357 V CB 2.037 33.911 31.823 0.085 0.000 1.002 357 V HN 0.755 nan 8.190 nan 0.000 0.424 358 G N 4.502 113.340 108.800 0.063 0.000 2.524 358 G HA2 0.771 4.731 3.960 -0.000 0.000 0.310 358 G HA3 0.771 4.731 3.960 -0.000 0.000 0.310 358 G C -1.259 173.665 174.900 0.040 0.000 1.279 358 G CA -0.652 44.474 45.100 0.044 0.000 0.974 358 G HN 0.739 nan 8.290 nan 0.000 0.484 359 M N 1.794 121.408 119.600 0.024 0.000 2.378 359 M HA 0.746 5.226 4.480 -0.000 0.000 0.289 359 M C -1.270 175.030 176.300 -0.000 0.000 1.136 359 M CA -0.699 54.619 55.300 0.030 0.000 0.917 359 M CB 2.224 34.862 32.600 0.064 0.000 1.669 359 M HN 0.787 nan 8.290 nan 0.000 0.461 360 A N 3.507 126.332 122.820 0.008 0.000 2.386 360 A HA 0.695 5.015 4.320 -0.000 0.000 0.311 360 A C -2.330 175.284 177.584 0.050 0.000 1.068 360 A CA -0.479 51.555 52.037 -0.005 0.000 0.743 360 A CB 1.157 20.134 19.000 -0.040 0.000 1.258 360 A HN 0.910 nan 8.150 nan 0.000 0.429 361 Y N 1.736 122.012 120.300 -0.039 0.000 2.409 361 Y HA 0.512 5.062 4.550 -0.000 0.000 0.339 361 Y C 0.935 176.819 175.900 -0.027 0.000 1.033 361 Y CA 0.351 58.438 58.100 -0.021 0.000 1.094 361 Y CB 1.407 39.855 38.460 -0.019 0.000 1.210 361 Y HN 1.432 nan 8.280 nan 0.000 0.456 362 G N 2.135 110.549 108.800 -0.642 0.000 3.476 362 G HA2 0.190 4.150 3.960 -0.000 0.000 0.699 362 G HA3 0.190 4.150 3.960 -0.000 0.000 0.699 362 G C 0.488 175.377 174.900 -0.018 0.000 1.341 362 G CA 0.501 45.402 45.100 -0.332 0.000 1.161 362 G HN 1.906 nan 8.290 nan 0.000 0.511 363 G N 0.211 109.000 108.800 -0.017 0.000 1.894 363 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.076 363 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.076 363 G C 1.017 175.916 174.900 -0.001 0.000 0.954 363 G CA 0.646 45.760 45.100 0.023 0.000 1.214 363 G HN 1.488 nan 8.290 nan 0.000 0.409 364 N N 0.797 119.495 118.700 -0.003 0.000 2.453 364 N HA 0.109 4.849 4.740 -0.000 0.000 0.183 364 N C 1.500 176.999 175.510 -0.018 0.000 1.041 364 N CA 0.630 53.676 53.050 -0.005 0.000 0.900 364 N CB -0.290 38.197 38.487 -0.000 0.000 0.961 364 N HN 0.529 nan 8.380 nan 0.000 0.443 365 L N 0.585 121.785 121.223 -0.039 0.000 2.309 365 L HA 0.016 4.356 4.340 -0.000 0.000 0.225 365 L C -1.540 175.298 176.870 -0.055 0.000 1.209 365 L CA -0.855 53.948 54.840 -0.061 0.000 0.822 365 L CB -0.527 41.461 42.059 -0.118 0.000 1.148 365 L HN 0.211 nan 8.230 nan 0.000 0.591 366 P HA 0.179 nan 4.420 nan 0.000 0.286 366 P C -0.562 176.705 177.300 -0.056 0.000 1.261 366 P CA -0.642 62.428 63.100 -0.050 0.000 0.821 366 P CB 1.531 33.202 31.700 -0.049 0.000 1.013 367 K N 1.792 122.171 120.400 -0.035 0.000 1.981 367 K HA -0.114 4.206 4.320 -0.000 0.000 0.227 367 K C 0.868 177.449 176.600 -0.031 0.000 1.030 367 K CA 1.589 57.861 56.287 -0.026 0.000 1.042 367 K CB -0.629 31.864 32.500 -0.012 0.000 0.749 367 K HN 0.682 nan 8.250 nan 0.000 0.445 368 E N 1.270 121.456 120.200 -0.023 0.000 2.158 368 E HA 0.310 4.660 4.350 -0.000 0.000 0.271 368 E C -0.542 176.040 176.600 -0.031 0.000 0.911 368 E CA -0.428 55.958 56.400 -0.022 0.000 0.767 368 E CB 1.953 31.649 29.700 -0.006 0.000 1.120 368 E HN 0.277 nan 8.360 nan 0.000 0.405 369 E N 1.872 122.047 120.200 -0.042 0.000 3.335 369 E HA -0.286 4.064 4.350 -0.000 0.000 0.245 369 E C -0.883 175.681 176.600 -0.060 0.000 1.424 369 E CA 0.917 57.285 56.400 -0.054 0.000 2.044 369 E CB -0.672 29.005 29.700 -0.039 0.000 2.060 369 E HN 0.781 nan 8.360 nan 0.000 0.514 370 K N -0.386 119.979 120.400 -0.057 0.000 3.244 370 K HA -0.188 4.132 4.320 -0.000 0.000 0.270 370 K C -0.030 176.531 176.600 -0.065 0.000 1.016 370 K CA 0.659 56.913 56.287 -0.054 0.000 0.754 370 K CB -1.819 30.655 32.500 -0.043 0.000 1.326 370 K HN 0.416 nan 8.250 nan 0.000 0.465 371 I N 0.710 121.231 120.570 -0.082 0.000 2.710 371 I HA -0.044 4.126 4.170 -0.000 0.000 0.286 371 I C 0.308 176.385 176.117 -0.067 0.000 1.181 371 I CA 0.503 61.752 61.300 -0.085 0.000 1.430 371 I CB 0.745 38.681 38.000 -0.106 0.000 1.367 371 I HN 0.311 nan 8.210 nan 0.000 0.577 372 S N 8.278 123.943 115.700 -0.057 0.000 2.442 372 S HA 0.553 5.023 4.470 -0.000 0.000 0.297 372 S C -0.482 174.095 174.600 -0.037 0.000 1.131 372 S CA -0.876 57.298 58.200 -0.043 0.000 1.092 372 S CB 0.676 63.856 63.200 -0.033 0.000 0.998 372 S HN 0.537 nan 8.310 nan 0.000 0.478 373 I N 5.270 125.817 120.570 -0.038 0.000 2.468 373 I HA 0.534 4.704 4.170 -0.000 0.000 0.285 373 I C -0.865 175.221 176.117 -0.052 0.000 1.039 373 I CA -1.103 60.178 61.300 -0.032 0.000 1.074 373 I CB 1.539 39.520 38.000 -0.032 0.000 1.228 373 I HN 0.744 nan 8.210 nan 0.000 0.436 374 M N 6.632 126.202 119.600 -0.050 0.000 2.149 374 M HA 0.599 5.079 4.480 -0.000 0.000 0.342 374 M C -0.934 175.236 176.300 -0.216 0.000 1.068 374 M CA -0.610 54.600 55.300 -0.149 0.000 0.991 374 M CB 1.460 33.994 32.600 -0.111 0.000 1.596 374 M HN 0.618 nan 8.290 nan 0.000 0.439 375 R N 2.638 122.939 120.500 -0.332 0.000 2.457 375 R HA 0.769 5.109 4.340 -0.000 0.000 0.284 375 R C -1.666 174.301 176.300 -0.554 0.000 1.024 375 R CA -0.468 55.476 56.100 -0.260 0.000 1.025 375 R CB 0.981 31.202 30.300 -0.132 0.000 1.063 375 R HN 0.679 nan 8.270 nan 0.000 0.493 376 F N 0.482 120.440 119.950 0.013 0.000 2.579 376 F HA 0.421 4.948 4.527 -0.000 0.000 0.325 376 F C -0.347 175.541 175.800 0.146 0.000 1.162 376 F CA -0.808 57.190 58.000 -0.003 0.000 0.946 376 F CB 2.357 41.254 39.000 -0.172 0.000 1.211 376 F HN 0.731 nan 8.300 nan 0.000 0.447 377 A N 3.526 126.531 122.820 0.309 0.000 2.294 377 A HA 0.336 4.656 4.320 -0.000 0.000 0.316 377 A C 0.750 178.546 177.584 0.354 0.000 1.359 377 A CA -0.411 51.811 52.037 0.309 0.000 0.956 377 A CB -0.029 19.126 19.000 0.258 0.000 1.155 377 A HN 0.885 nan 8.150 nan 0.000 0.544 378 N N 1.829 120.771 118.700 0.403 0.000 2.714 378 N HA -0.229 4.511 4.740 -0.000 0.000 0.252 378 N C 0.706 176.424 175.510 0.347 0.000 1.014 378 N CA 1.262 54.519 53.050 0.344 0.000 0.735 378 N CB -0.663 37.953 38.487 0.214 0.000 0.924 378 N HN 0.978 nan 8.380 nan 0.000 0.540 379 R N -3.296 117.443 120.500 0.399 0.000 3.603 379 R HA -0.218 4.122 4.340 -0.000 0.000 0.479 379 R C 0.034 176.401 176.300 0.113 0.000 0.745 379 R CA 1.536 57.698 56.100 0.103 0.000 1.476 379 R CB -1.400 28.956 30.300 0.094 0.000 2.147 379 R HN 0.171 nan 8.270 nan 0.000 0.447 380 V N 0.565 120.598 119.914 0.199 0.000 3.036 380 V HA 0.187 4.307 4.120 -0.000 0.000 0.308 380 V C -1.579 174.683 176.094 0.279 0.000 1.070 380 V CA -1.075 61.343 62.300 0.196 0.000 1.056 380 V CB 1.425 33.352 31.823 0.173 0.000 1.084 380 V HN -0.040 nan 8.190 nan 0.000 0.471 381 P HA 0.484 nan 4.420 nan 0.000 0.275 381 P C -0.989 176.246 177.300 -0.110 0.000 1.290 381 P CA -0.332 62.771 63.100 0.005 0.000 0.746 381 P CB 0.347 32.049 31.700 0.003 0.000 1.708 382 L N -2.445 118.726 121.223 -0.086 0.000 5.602 382 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 382 L C -1.405 175.432 176.870 -0.054 0.000 1.128 382 L CA 0.139 54.942 54.840 -0.061 0.000 0.716 382 L CB -0.451 41.568 42.059 -0.066 0.000 1.411 382 L HN 0.063 nan 8.230 nan 0.000 0.183 383 L N 4.502 125.765 121.223 0.066 0.000 3.631 383 L HA 0.478 4.818 4.340 -0.000 0.000 0.346 383 L C -1.607 175.498 176.870 0.392 0.000 1.329 383 L CA -0.061 54.875 54.840 0.160 0.000 1.018 383 L CB 0.351 42.514 42.059 0.173 0.000 1.412 383 L HN 0.533 nan 8.230 nan 0.000 0.618 384 Y N 1.422 121.692 120.300 -0.050 0.000 2.328 384 Y HA 0.551 5.101 4.550 -0.000 0.000 0.333 384 Y C -0.135 175.742 175.900 -0.038 0.000 0.958 384 Y CA -1.418 56.655 58.100 -0.044 0.000 1.167 384 Y CB 1.229 39.663 38.460 -0.043 0.000 1.151 384 Y HN 0.119 nan 8.280 nan 0.000 0.470 385 Q N 2.547 122.343 119.800 -0.007 0.000 2.588 385 Q HA -0.260 4.080 4.340 -0.000 0.000 0.193 385 Q C 0.715 176.706 176.000 -0.014 0.000 1.361 385 Q CA 0.476 56.261 55.803 -0.030 0.000 0.694 385 Q CB -0.680 28.038 28.738 -0.033 0.000 0.802 385 Q HN 0.835 nan 8.270 nan 0.000 0.310 386 Q N 0.919 120.697 119.800 -0.037 0.000 2.135 386 Q HA -0.022 4.318 4.340 -0.000 0.000 0.204 386 Q C 1.200 177.148 176.000 -0.087 0.000 0.981 386 Q CA 1.196 56.965 55.803 -0.056 0.000 0.856 386 Q CB -0.125 28.573 28.738 -0.066 0.000 0.902 386 Q HN 0.751 nan 8.270 nan 0.000 0.425 387 G N -0.353 108.396 108.800 -0.084 0.000 2.238 387 G HA2 0.178 4.138 3.960 -0.000 0.000 0.234 387 G HA3 0.178 4.138 3.960 -0.000 0.000 0.234 387 G C 1.074 175.902 174.900 -0.120 0.000 1.181 387 G CA 0.287 45.321 45.100 -0.111 0.000 0.871 387 G HN 0.569 nan 8.290 nan 0.000 0.490 388 G N 0.825 109.485 108.800 -0.235 0.000 2.435 388 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.245 388 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.245 388 G C 1.018 175.902 174.900 -0.026 0.000 1.073 388 G CA 0.709 45.760 45.100 -0.082 0.000 0.638 388 G HN 1.360 nan 8.290 nan 0.000 0.521 389 C N 1.495 120.749 119.300 -0.078 0.000 2.523 389 C HA 0.282 4.742 4.460 -0.000 0.000 0.406 389 C C 2.449 177.453 174.990 0.024 0.000 1.449 389 C CA 0.177 59.180 59.018 -0.025 0.000 1.588 389 C CB 0.097 27.809 27.740 -0.046 0.000 2.514 389 C HN 0.459 nan 8.230 nan 0.000 0.606 390 V N 4.463 124.407 119.914 0.050 0.000 2.370 390 V HA -0.272 3.848 4.120 -0.000 0.000 0.252 390 V C 2.322 178.450 176.094 0.058 0.000 1.068 390 V CA 2.714 65.057 62.300 0.072 0.000 1.061 390 V CB -0.989 30.810 31.823 -0.040 0.000 0.656 390 V HN 1.118 nan 8.190 nan 0.000 0.455 391 T N -1.101 113.457 114.554 0.007 0.000 2.529 391 T HA -0.282 4.068 4.350 -0.000 0.000 0.261 391 T C 1.837 176.544 174.700 0.013 0.000 1.110 391 T CA 2.239 64.345 62.100 0.009 0.000 1.192 391 T CB -1.179 67.683 68.868 -0.010 0.000 0.864 391 T HN 0.519 nan 8.240 nan 0.000 0.407 392 T N 1.638 116.170 114.554 -0.035 0.000 2.620 392 T HA -0.268 4.082 4.350 -0.000 0.000 0.267 392 T C 1.818 176.502 174.700 -0.028 0.000 1.044 392 T CA 1.846 63.908 62.100 -0.064 0.000 1.161 392 T CB -0.832 67.953 68.868 -0.138 0.000 0.862 392 T HN 0.436 nan 8.240 nan 0.000 0.438 393 H N 1.461 120.536 119.070 0.008 0.000 2.257 393 H HA -0.125 4.431 4.556 -0.000 0.000 0.292 393 H C 2.768 178.113 175.328 0.029 0.000 1.075 393 H CA 1.874 57.931 56.048 0.015 0.000 1.212 393 H CB -1.125 28.636 29.762 -0.002 0.000 1.354 393 H HN 0.438 nan 8.280 nan 0.000 0.497 394 A N 0.705 123.625 122.820 0.166 0.000 1.940 394 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 394 A C 2.922 180.568 177.584 0.103 0.000 1.190 394 A CA 2.452 54.551 52.037 0.104 0.000 0.647 394 A CB -1.135 17.910 19.000 0.075 0.000 0.821 394 A HN 0.271 nan 8.150 nan 0.000 0.457 395 V N -0.165 119.802 119.914 0.088 0.000 2.469 395 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 395 V C 2.265 178.430 176.094 0.117 0.000 1.064 395 V CA 2.439 64.784 62.300 0.075 0.000 1.066 395 V CB -0.877 30.966 31.823 0.033 0.000 0.667 395 V HN 0.723 nan 8.190 nan 0.000 0.461 396 E N -0.530 119.763 120.200 0.155 0.000 2.276 396 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 396 E C 1.638 178.390 176.600 0.254 0.000 0.983 396 E CA 0.631 57.186 56.400 0.258 0.000 0.861 396 E CB -0.136 29.692 29.700 0.212 0.000 0.817 396 E HN 0.498 nan 8.360 nan 0.000 0.485 397 D N -0.028 120.468 120.400 0.161 0.000 2.384 397 D HA -0.030 4.610 4.640 -0.000 0.000 0.222 397 D C -0.124 176.219 176.300 0.072 0.000 0.976 397 D CA 0.807 54.864 54.000 0.095 0.000 0.915 397 D CB 0.353 41.193 40.800 0.067 0.000 0.896 397 D HN -0.005 nan 8.370 nan 0.000 0.523 398 I N -0.456 120.188 120.570 0.124 0.000 2.865 398 I HA 0.158 4.328 4.170 -0.000 0.000 0.302 398 I C 0.905 177.091 176.117 0.116 0.000 1.140 398 I CA -0.845 60.498 61.300 0.073 0.000 1.021 398 I CB 1.968 39.995 38.000 0.044 0.000 1.233 398 I HN -0.227 nan 8.210 nan 0.000 0.427 399 K N 2.849 123.219 120.400 -0.050 0.000 2.023 399 K HA -0.301 4.019 4.320 -0.000 0.000 0.106 399 K C -0.587 176.143 176.600 0.216 0.000 1.230 399 K CA 2.883 59.075 56.287 -0.159 0.000 0.499 399 K CB -0.477 31.564 32.500 -0.765 0.000 0.531 399 K HN 0.628 nan 8.250 nan 0.000 0.988 400 W N -3.439 117.721 121.300 -0.234 0.000 2.931 400 W HA -0.092 4.568 4.660 -0.000 0.000 0.330 400 W C 1.480 178.005 176.519 0.009 0.000 2.280 400 W CA 0.415 57.718 57.345 -0.069 0.000 1.708 400 W CB -1.559 27.875 29.460 -0.043 0.000 1.175 400 W HN 0.489 nan 8.180 nan 0.000 0.629 401 K N 0.668 121.290 120.400 0.369 0.000 1.987 401 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 401 K C 0.973 177.701 176.600 0.214 0.000 1.051 401 K CA 2.188 58.616 56.287 0.235 0.000 0.942 401 K CB -0.567 32.072 32.500 0.232 0.000 0.722 401 K HN 0.247 nan 8.250 nan 0.000 0.444 402 Q N -0.281 119.637 119.800 0.196 0.000 2.684 402 Q HA -0.101 4.239 4.340 -0.000 0.000 0.233 402 Q C -0.909 175.325 176.000 0.390 0.000 1.352 402 Q CA 0.410 56.338 55.803 0.209 0.000 0.872 402 Q CB -0.101 28.727 28.738 0.150 0.000 1.674 402 Q HN 0.475 nan 8.270 nan 0.000 0.558 403 Y N -1.149 119.209 120.300 0.097 0.000 2.607 403 Y HA 0.198 4.748 4.550 -0.000 0.000 0.315 403 Y C 1.086 177.036 175.900 0.083 0.000 0.913 403 Y CA 0.477 58.634 58.100 0.094 0.000 0.892 403 Y CB 0.430 38.956 38.460 0.110 0.000 1.403 403 Y HN 0.355 nan 8.280 nan 0.000 0.563 404 G N -0.298 108.649 108.800 0.245 0.000 3.611 404 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 404 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 404 G C -0.968 174.024 174.900 0.153 0.000 1.023 404 G CA -0.028 45.164 45.100 0.154 0.000 0.887 404 G HN 0.063 nan 8.290 nan 0.000 0.420 405 L N 2.867 124.185 121.223 0.158 0.000 2.270 405 L HA 0.676 5.015 4.340 -0.000 0.000 0.286 405 L C -0.446 176.466 176.870 0.070 0.000 1.059 405 L CA -1.145 53.762 54.840 0.111 0.000 0.839 405 L CB 0.332 42.430 42.059 0.064 0.000 1.221 405 L HN 0.103 nan 8.230 nan 0.000 0.431 406 N N 4.526 123.275 118.700 0.082 0.000 2.434 406 N HA 0.452 5.192 4.740 -0.000 0.000 0.273 406 N C -0.535 175.002 175.510 0.045 0.000 1.210 406 N CA 0.591 53.690 53.050 0.081 0.000 0.992 406 N CB 0.453 38.989 38.487 0.081 0.000 1.355 406 N HN 0.743 nan 8.380 nan 0.000 0.495 407 Q N 0.450 120.268 119.800 0.029 0.000 2.334 407 Q HA 0.640 4.980 4.340 -0.000 0.000 0.249 407 Q C -2.918 173.131 176.000 0.082 0.000 0.909 407 Q CA -1.389 54.392 55.803 -0.036 0.000 0.823 407 Q CB 0.368 28.984 28.738 -0.204 0.000 1.353 407 Q HN 0.441 nan 8.270 nan 0.000 0.433 408 P HA 0.918 nan 4.420 nan 0.000 0.281 408 P C 0.774 178.369 177.300 0.492 0.000 1.264 408 P CA 0.812 64.217 63.100 0.508 0.000 0.824 408 P CB 1.480 33.330 31.700 0.250 0.000 1.092 409 G N -1.444 107.723 108.800 0.611 0.000 4.426 409 G HA2 0.427 4.387 3.960 -0.000 0.000 0.182 409 G HA3 0.427 4.387 3.960 -0.000 0.000 0.182 409 G C 0.852 175.931 174.900 0.299 0.000 1.373 409 G CA 1.295 46.667 45.100 0.453 0.000 0.879 409 G HN 1.674 nan 8.290 nan 0.000 0.294 410 G N -0.692 108.277 108.800 0.282 0.000 2.273 410 G HA2 0.503 4.463 3.960 -0.000 0.000 0.162 410 G HA3 0.503 4.463 3.960 -0.000 0.000 0.162 410 G C 0.700 175.682 174.900 0.137 0.000 1.006 410 G CA 1.041 46.110 45.100 -0.051 0.000 0.704 410 G HN 2.236 nan 8.290 nan 0.000 0.487 411 G N -0.099 109.094 108.800 0.655 0.000 2.411 411 G HA2 0.663 4.623 3.960 -0.000 0.000 0.295 411 G HA3 0.663 4.623 3.960 -0.000 0.000 0.295 411 G C -0.057 175.127 174.900 0.473 0.000 1.542 411 G CA 0.125 45.573 45.100 0.581 0.000 0.814 411 G HN 2.000 nan 8.290 nan 0.000 0.557 412 I N -2.495 118.200 120.570 0.209 0.000 8.030 412 I HA -0.106 4.064 4.170 -0.000 0.000 0.126 412 I C -2.453 173.394 176.117 -0.450 0.000 1.796 412 I CA -0.662 60.584 61.300 -0.089 0.000 2.138 412 I CB -1.730 36.242 38.000 -0.048 0.000 3.659 412 I HN 0.452 nan 8.210 nan 0.000 0.199 413 P HA 0.393 nan 4.420 nan 0.000 0.271 413 P C -0.136 176.900 177.300 -0.440 0.000 1.216 413 P CA 0.077 62.624 63.100 -0.921 0.000 0.771 413 P CB 1.577 32.796 31.700 -0.803 0.000 0.864 414 V N 0.328 120.030 119.914 -0.354 0.000 2.769 414 V HA 1.024 5.144 4.120 -0.000 0.000 0.312 414 V C -0.004 176.018 176.094 -0.121 0.000 1.061 414 V CA -0.224 61.962 62.300 -0.190 0.000 0.931 414 V CB 1.480 33.216 31.823 -0.144 0.000 1.010 414 V HN 0.941 nan 8.190 nan 0.000 0.433 415 G N 3.111 111.849 108.800 -0.102 0.000 2.333 415 G HA2 0.448 4.408 3.960 -0.000 0.000 0.288 415 G HA3 0.448 4.408 3.960 -0.000 0.000 0.288 415 G C -3.519 171.299 174.900 -0.137 0.000 1.286 415 G CA -0.515 44.532 45.100 -0.089 0.000 0.865 415 G HN 0.608 nan 8.290 nan 0.000 0.506 416 P HA 0.410 nan 4.420 nan 0.000 0.256 416 P C 0.133 177.183 177.300 -0.416 0.000 1.688 416 P CA 0.073 62.996 63.100 -0.295 0.000 1.162 416 P CB 0.583 32.076 31.700 -0.345 0.000 1.870 417 V N 2.607 122.383 119.914 -0.229 0.000 6.149 417 V HA 0.617 4.737 4.120 -0.000 0.000 0.279 417 V C -0.064 175.975 176.094 -0.091 0.000 1.601 417 V CA -0.936 61.271 62.300 -0.155 0.000 0.658 417 V CB 0.732 32.515 31.823 -0.066 0.000 1.462 417 V HN 0.144 nan 8.190 nan 0.000 0.397 418 I N 0.130 120.675 120.570 -0.041 0.000 2.703 418 I HA 0.219 4.389 4.170 -0.000 0.000 0.295 418 I C -2.079 174.041 176.117 0.006 0.000 1.632 418 I CA 0.204 61.492 61.300 -0.021 0.000 1.221 418 I CB 0.172 38.158 38.000 -0.022 0.000 1.620 418 I HN 0.444 nan 8.210 nan 0.000 0.449 419 L N 7.386 128.618 121.223 0.014 0.000 2.341 419 L HA 0.696 5.036 4.340 -0.000 0.000 0.278 419 L C -0.864 176.040 176.870 0.057 0.000 1.005 419 L CA -0.912 53.949 54.840 0.035 0.000 0.818 419 L CB 1.938 44.016 42.059 0.032 0.000 1.259 419 L HN 0.614 nan 8.230 nan 0.000 0.418 420 L N 4.924 126.197 121.223 0.083 0.000 2.325 420 L HA 0.631 4.971 4.340 -0.000 0.000 0.281 420 L C -1.083 175.869 176.870 0.138 0.000 1.004 420 L CA -0.186 54.738 54.840 0.139 0.000 0.823 420 L CB 1.330 43.478 42.059 0.148 0.000 1.236 420 L HN 0.499 nan 8.230 nan 0.000 0.415 421 I N 4.783 125.448 120.570 0.158 0.000 2.418 421 I HA 0.368 4.538 4.170 -0.000 0.000 0.287 421 I C -0.792 175.471 176.117 0.243 0.000 1.008 421 I CA -0.556 60.839 61.300 0.159 0.000 1.104 421 I CB 1.665 39.725 38.000 0.100 0.000 1.264 421 I HN 0.666 nan 8.210 nan 0.000 0.438 422 H N 5.874 125.014 119.070 0.117 0.000 2.569 422 H HA 0.776 5.332 4.556 -0.000 0.000 0.357 422 H C -1.366 174.022 175.328 0.101 0.000 1.153 422 H CA -0.874 55.249 56.048 0.125 0.000 1.193 422 H CB 2.332 32.155 29.762 0.101 0.000 1.602 422 H HN 0.406 nan 8.280 nan 0.000 0.523 423 V N 1.391 121.345 119.914 0.066 0.000 2.760 423 V HA 0.863 4.983 4.120 -0.000 0.000 0.309 423 V C -0.869 175.146 176.094 -0.131 0.000 1.077 423 V CA -0.784 61.490 62.300 -0.042 0.000 0.910 423 V CB 1.067 32.890 31.823 -0.000 0.000 1.008 423 V HN 0.876 nan 8.190 nan 0.000 0.424 424 A N 3.373 126.144 122.820 -0.081 0.000 2.414 424 A HA 1.055 5.375 4.320 -0.000 0.000 0.306 424 A C -0.183 177.453 177.584 0.087 0.000 1.054 424 A CA -0.037 51.975 52.037 -0.041 0.000 0.724 424 A CB 1.866 20.788 19.000 -0.130 0.000 1.267 424 A HN 2.448 nan 8.150 nan 0.000 0.418 425 S N 1.095 116.850 115.700 0.092 0.000 2.596 425 S HA 0.291 4.761 4.470 -0.000 0.000 0.305 425 S C 0.609 175.263 174.600 0.090 0.000 1.086 425 S CA -0.136 58.130 58.200 0.110 0.000 0.909 425 S CB -0.578 62.733 63.200 0.185 0.000 1.106 425 S HN 1.832 nan 8.310 nan 0.000 0.450 426 I N -0.460 120.141 120.570 0.052 0.000 2.285 426 I HA -0.197 3.973 4.170 -0.000 0.000 0.253 426 I C 0.687 176.857 176.117 0.088 0.000 1.104 426 I CA 1.659 62.990 61.300 0.051 0.000 1.372 426 I CB -0.473 37.541 38.000 0.023 0.000 1.057 426 I HN 0.693 nan 8.210 nan 0.000 0.431 427 N N 0.206 118.975 118.700 0.115 0.000 2.264 427 N HA 0.457 5.197 4.740 -0.000 0.000 0.288 427 N C -1.657 173.987 175.510 0.223 0.000 1.094 427 N CA -0.477 52.673 53.050 0.166 0.000 0.817 427 N CB 3.047 41.626 38.487 0.154 0.000 1.604 427 N HN -0.057 nan 8.380 nan 0.000 0.473 428 V N 3.565 123.648 119.914 0.281 0.000 2.540 428 V HA 0.506 4.626 4.120 -0.000 0.000 0.302 428 V C -2.100 174.097 176.094 0.172 0.000 1.035 428 V CA -1.500 60.936 62.300 0.226 0.000 0.873 428 V CB 1.962 33.908 31.823 0.204 0.000 0.992 428 V HN 0.558 nan 8.190 nan 0.000 0.428 429 P HA 0.195 nan 4.420 nan 0.000 0.267 429 P C -0.927 176.220 177.300 -0.256 0.000 1.328 429 P CA 0.249 63.271 63.100 -0.130 0.000 0.990 429 P CB -0.207 31.298 31.700 -0.326 0.000 1.168 430 F N 1.426 121.367 119.950 -0.013 0.000 2.425 430 F HA 0.216 4.743 4.527 -0.000 0.000 0.331 430 F C 2.232 178.027 175.800 -0.007 0.000 1.085 430 F CA -0.092 57.904 58.000 -0.006 0.000 1.028 430 F CB 1.334 40.339 39.000 0.009 0.000 1.177 430 F HN 0.199 nan 8.300 nan 0.000 0.487 431 T N -1.447 113.202 114.554 0.158 0.000 3.407 431 T HA -0.026 4.324 4.350 -0.000 0.000 0.204 431 T C 1.100 175.872 174.700 0.119 0.000 0.879 431 T CA 0.087 62.247 62.100 0.100 0.000 2.438 431 T CB -0.665 68.247 68.868 0.073 0.000 1.594 431 T HN 0.486 nan 8.240 nan 0.000 0.353 432 S N 2.037 117.797 115.700 0.100 0.000 2.536 432 S HA -0.086 4.384 4.470 -0.000 0.000 0.290 432 S C 1.220 175.865 174.600 0.075 0.000 1.302 432 S CA 0.197 58.442 58.200 0.076 0.000 1.037 432 S CB -0.165 63.073 63.200 0.065 0.000 0.804 432 S HN 0.686 nan 8.310 nan 0.000 0.506 433 E N 1.422 121.651 120.200 0.049 0.000 2.357 433 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 433 E C -0.000 176.598 176.600 -0.003 0.000 1.177 433 E CA 0.233 56.654 56.400 0.034 0.000 0.998 433 E CB -0.524 29.198 29.700 0.036 0.000 1.106 433 E HN 0.446 nan 8.360 nan 0.000 0.470 434 S N 0.592 116.279 115.700 -0.022 0.000 2.359 434 S HA 0.208 4.678 4.470 -0.000 0.000 0.148 434 S C -0.393 174.126 174.600 -0.135 0.000 1.610 434 S CA -0.972 57.183 58.200 -0.076 0.000 1.274 434 S CB 0.287 63.462 63.200 -0.043 0.000 1.380 434 S HN 0.138 nan 8.310 nan 0.000 0.380 435 K N 1.588 121.800 120.400 -0.313 0.000 4.597 435 K HA -0.207 4.113 4.320 -0.000 0.000 0.315 435 K C -0.265 176.287 176.600 -0.080 0.000 0.687 435 K CA 0.905 56.830 56.287 -0.603 0.000 0.807 435 K CB -0.369 31.482 32.500 -1.082 0.000 2.012 435 K HN 0.610 nan 8.250 nan 0.000 0.351 436 D N -0.435 120.096 120.400 0.218 0.000 2.460 436 D HA 0.191 4.831 4.640 -0.000 0.000 0.263 436 D C -0.336 176.081 176.300 0.196 0.000 1.209 436 D CA 0.427 54.523 54.000 0.160 0.000 0.818 436 D CB 0.949 41.806 40.800 0.095 0.000 1.239 436 D HN 0.536 nan 8.370 nan 0.000 0.530 437 A N 0.177 123.163 122.820 0.277 0.000 2.540 437 A HA 0.615 4.935 4.320 -0.000 0.000 0.291 437 A C -1.773 175.774 177.584 -0.063 0.000 1.083 437 A CA -0.573 51.517 52.037 0.089 0.000 0.650 437 A CB 0.755 19.792 19.000 0.062 0.000 1.292 437 A HN -0.005 nan 8.150 nan 0.000 0.435 438 I N 0.948 121.426 120.570 -0.155 0.000 2.404 438 I HA 0.561 4.731 4.170 -0.000 0.000 0.293 438 I C 0.714 176.742 176.117 -0.148 0.000 0.992 438 I CA -0.713 60.419 61.300 -0.280 0.000 1.149 438 I CB 1.892 39.714 38.000 -0.297 0.000 1.315 438 I HN 0.826 nan 8.210 nan 0.000 0.446 439 A N 4.446 127.172 122.820 -0.157 0.000 2.454 439 A HA 0.017 4.337 4.320 -0.000 0.000 0.260 439 A C 0.516 178.016 177.584 -0.140 0.000 1.106 439 A CA -0.237 51.736 52.037 -0.107 0.000 0.780 439 A CB 0.006 18.948 19.000 -0.097 0.000 1.044 439 A HN 0.817 nan 8.150 nan 0.000 0.498 440 D N 3.119 123.459 120.400 -0.100 0.000 2.641 440 D HA -0.047 4.593 4.640 -0.000 0.000 0.241 440 D C -0.024 176.187 176.300 -0.148 0.000 1.182 440 D CA 0.358 54.284 54.000 -0.124 0.000 1.329 440 D CB -0.282 40.428 40.800 -0.149 0.000 1.139 440 D HN 0.246 nan 8.370 nan 0.000 0.492 441 I N 3.382 123.833 120.570 -0.199 0.000 2.474 441 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 441 I C -1.120 174.903 176.117 -0.158 0.000 1.048 441 I CA -2.335 58.833 61.300 -0.220 0.000 1.383 441 I CB 0.766 38.535 38.000 -0.386 0.000 1.412 441 I HN 0.077 nan 8.210 nan 0.000 0.531 442 P HA -0.157 nan 4.420 nan 0.000 0.213 442 P C 1.649 178.935 177.300 -0.024 0.000 1.176 442 P CA 1.196 64.265 63.100 -0.052 0.000 0.919 442 P CB 0.190 31.873 31.700 -0.028 0.000 0.791 443 V N -1.246 118.670 119.914 0.003 0.000 3.186 443 V HA -0.171 3.949 4.120 -0.000 0.000 0.270 443 V C 2.134 178.290 176.094 0.103 0.000 1.149 443 V CA 1.324 63.681 62.300 0.094 0.000 1.160 443 V CB -1.060 30.876 31.823 0.189 0.000 0.758 443 V HN 0.121 nan 8.190 nan 0.000 0.516 444 I N -0.660 119.852 120.570 -0.096 0.000 2.681 444 I HA -0.053 4.117 4.170 -0.000 0.000 0.247 444 I C 2.464 178.552 176.117 -0.049 0.000 1.091 444 I CA 0.789 61.966 61.300 -0.205 0.000 1.442 444 I CB -0.121 37.616 38.000 -0.438 0.000 1.219 444 I HN 0.119 nan 8.210 nan 0.000 0.451 445 K N 1.213 121.577 120.400 -0.060 0.000 2.063 445 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 445 K C 1.934 178.550 176.600 0.028 0.000 1.048 445 K CA 1.805 58.084 56.287 -0.013 0.000 0.928 445 K CB -0.107 32.377 32.500 -0.027 0.000 0.713 445 K HN 0.197 nan 8.250 nan 0.000 0.442 446 E N -0.053 120.167 120.200 0.033 0.000 2.393 446 E HA -0.256 4.094 4.350 -0.000 0.000 0.201 446 E C 1.444 178.094 176.600 0.085 0.000 1.025 446 E CA 1.339 57.772 56.400 0.055 0.000 0.856 446 E CB 0.164 29.900 29.700 0.059 0.000 0.771 446 E HN 0.283 nan 8.360 nan 0.000 0.526 447 E N 0.172 120.440 120.200 0.114 0.000 2.134 447 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 447 E C 1.841 178.511 176.600 0.116 0.000 0.937 447 E CA 0.718 57.206 56.400 0.147 0.000 0.874 447 E CB -0.386 29.485 29.700 0.286 0.000 0.853 447 E HN 0.267 nan 8.360 nan 0.000 0.471 448 I N 1.729 122.362 120.570 0.105 0.000 2.181 448 I HA -0.346 3.824 4.170 -0.000 0.000 0.247 448 I C 2.118 178.285 176.117 0.083 0.000 1.081 448 I CA 1.886 63.239 61.300 0.087 0.000 1.340 448 I CB -0.529 37.509 38.000 0.062 0.000 1.036 448 I HN 0.294 nan 8.210 nan 0.000 0.417 449 D N 1.359 121.805 120.400 0.077 0.000 2.157 449 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 449 D C 2.041 178.394 176.300 0.088 0.000 0.995 449 D CA 1.758 55.805 54.000 0.078 0.000 0.860 449 D CB -0.281 40.559 40.800 0.067 0.000 1.016 449 D HN 0.260 nan 8.370 nan 0.000 0.452 450 L N -0.219 121.053 121.223 0.082 0.000 2.450 450 L HA -0.114 4.226 4.340 -0.000 0.000 0.225 450 L C 2.282 179.200 176.870 0.080 0.000 1.145 450 L CA 0.755 55.644 54.840 0.082 0.000 0.801 450 L CB -0.539 41.561 42.059 0.068 0.000 0.924 450 L HN 0.172 nan 8.230 nan 0.000 0.447 451 A N 0.143 123.012 122.820 0.082 0.000 1.911 451 A HA 0.060 4.380 4.320 -0.000 0.000 0.212 451 A C 2.126 179.761 177.584 0.085 0.000 1.189 451 A CA 0.518 52.602 52.037 0.078 0.000 0.639 451 A CB -0.213 18.836 19.000 0.083 0.000 0.839 451 A HN 0.312 nan 8.150 nan 0.000 0.449 452 I N -0.082 120.545 120.570 0.095 0.000 2.546 452 I HA -0.165 4.005 4.170 -0.000 0.000 0.255 452 I C 2.394 178.589 176.117 0.130 0.000 1.163 452 I CA 1.432 62.795 61.300 0.104 0.000 1.457 452 I CB -0.093 37.968 38.000 0.101 0.000 1.092 452 I HN 0.389 nan 8.210 nan 0.000 0.434 453 K N 1.372 121.856 120.400 0.140 0.000 2.062 453 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 453 K C 1.837 178.512 176.600 0.126 0.000 1.051 453 K CA 1.145 57.544 56.287 0.186 0.000 0.941 453 K CB -0.033 32.575 32.500 0.180 0.000 0.719 453 K HN 0.141 nan 8.250 nan 0.000 0.440 454 E N 0.492 120.745 120.200 0.089 0.000 2.279 454 E HA -0.201 4.149 4.350 -0.000 0.000 0.205 454 E C 1.861 178.487 176.600 0.043 0.000 1.028 454 E CA 1.901 58.333 56.400 0.054 0.000 0.830 454 E CB 0.082 29.809 29.700 0.046 0.000 0.736 454 E HN 0.482 nan 8.360 nan 0.000 0.478 455 V N -4.317 115.637 119.914 0.067 0.000 3.359 455 V HA 0.345 4.465 4.120 -0.000 0.000 0.245 455 V C 2.178 178.329 176.094 0.094 0.000 1.247 455 V CA 0.653 62.995 62.300 0.072 0.000 1.145 455 V CB -0.150 31.716 31.823 0.072 0.000 0.906 455 V HN 0.075 nan 8.190 nan 0.000 0.464 456 A N 2.450 125.343 122.820 0.122 0.000 2.104 456 A HA -0.273 4.047 4.320 -0.000 0.000 0.223 456 A C 2.356 179.921 177.584 -0.032 0.000 1.164 456 A CA 2.791 54.928 52.037 0.166 0.000 0.659 456 A CB -0.572 18.646 19.000 0.362 0.000 0.808 456 A HN 0.874 nan 8.150 nan 0.000 0.465 457 R N -1.294 119.161 120.500 -0.074 0.000 2.103 457 R HA 0.177 4.517 4.340 -0.000 0.000 0.212 457 R C 1.904 178.177 176.300 -0.046 0.000 1.107 457 R CA 0.730 56.729 56.100 -0.168 0.000 1.025 457 R CB -0.466 29.744 30.300 -0.149 0.000 0.929 457 R HN 0.267 nan 8.270 nan 0.000 0.456 458 K N 0.746 121.150 120.400 0.007 0.000 2.286 458 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 458 K C 1.934 178.701 176.600 0.279 0.000 1.045 458 K CA 1.194 57.543 56.287 0.104 0.000 0.935 458 K CB -0.177 32.428 32.500 0.176 0.000 0.737 458 K HN 0.108 nan 8.250 nan 0.000 0.460 459 L N 1.611 122.994 121.223 0.268 0.000 2.007 459 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 459 L C 2.253 179.127 176.870 0.007 0.000 1.073 459 L CA 1.789 56.772 54.840 0.239 0.000 0.744 459 L CB -0.516 41.681 42.059 0.230 0.000 0.898 459 L HN -0.008 nan 8.230 nan 0.000 0.435 460 K N -1.400 119.008 120.400 0.013 0.000 2.071 460 K HA -0.357 3.963 4.320 -0.000 0.000 0.217 460 K C 2.159 178.758 176.600 -0.002 0.000 1.054 460 K CA 2.348 58.625 56.287 -0.017 0.000 0.937 460 K CB -0.380 32.072 32.500 -0.080 0.000 0.719 460 K HN 0.462 nan 8.250 nan 0.000 0.454 461 H N -1.118 117.880 119.070 -0.120 0.000 2.289 461 H HA -0.198 4.358 4.556 -0.000 0.000 0.294 461 H C 1.803 177.004 175.328 -0.212 0.000 1.095 461 H CA 2.252 58.221 56.048 -0.132 0.000 1.256 461 H CB -0.702 29.009 29.762 -0.085 0.000 1.359 461 H HN 0.409 nan 8.280 nan 0.000 0.487 462 Y N 0.650 120.713 120.300 -0.396 0.000 2.036 462 Y HA -0.283 4.267 4.550 -0.000 0.000 0.273 462 Y C 2.413 178.070 175.900 -0.406 0.000 1.135 462 Y CA 1.822 59.539 58.100 -0.638 0.000 1.106 462 Y CB -0.666 36.948 38.460 -1.410 0.000 0.976 462 Y HN 0.095 nan 8.280 nan 0.000 0.483 463 L N -0.474 120.725 121.223 -0.040 0.000 2.021 463 L HA -0.327 4.013 4.340 -0.000 0.000 0.215 463 L C 2.851 179.626 176.870 -0.158 0.000 1.074 463 L CA 1.868 56.656 54.840 -0.087 0.000 0.760 463 L CB -1.009 41.015 42.059 -0.058 0.000 0.889 463 L HN 0.318 nan 8.230 nan 0.000 0.433 464 S N -0.683 114.930 115.700 -0.144 0.000 2.402 464 S HA -0.260 4.210 4.470 -0.000 0.000 0.233 464 S C 2.016 176.500 174.600 -0.194 0.000 1.030 464 S CA 1.922 60.031 58.200 -0.152 0.000 1.003 464 S CB -0.070 63.025 63.200 -0.174 0.000 0.813 464 S HN 0.387 nan 8.310 nan 0.000 0.477 465 K N -0.160 120.084 120.400 -0.261 0.000 2.078 465 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 465 K C 2.351 178.756 176.600 -0.326 0.000 1.043 465 K CA 0.947 57.065 56.287 -0.281 0.000 0.960 465 K CB -0.438 31.874 32.500 -0.313 0.000 0.761 465 K HN 0.229 nan 8.250 nan 0.000 0.448 466 Q N 1.290 120.787 119.800 -0.506 0.000 1.921 466 Q HA -0.177 4.163 4.340 -0.000 0.000 0.208 466 Q C 2.057 177.914 176.000 -0.239 0.000 0.994 466 Q CA 2.691 58.199 55.803 -0.492 0.000 0.857 466 Q CB -1.111 27.174 28.738 -0.754 0.000 0.925 466 Q HN 0.279 nan 8.270 nan 0.000 0.421 467 S N -0.325 115.272 115.700 -0.171 0.000 2.407 467 S HA -0.294 4.176 4.470 -0.000 0.000 0.235 467 S C 1.798 176.345 174.600 -0.088 0.000 1.036 467 S CA 1.825 59.970 58.200 -0.091 0.000 1.013 467 S CB -0.688 62.477 63.200 -0.059 0.000 0.820 467 S HN 0.611 nan 8.310 nan 0.000 0.476 468 N N 0.775 119.404 118.700 -0.117 0.000 2.025 468 N HA -0.130 4.610 4.740 -0.000 0.000 0.194 468 N C 1.850 177.309 175.510 -0.085 0.000 1.044 468 N CA 1.813 54.803 53.050 -0.099 0.000 0.851 468 N CB -0.569 37.845 38.487 -0.121 0.000 1.036 468 N HN 0.501 nan 8.380 nan 0.000 0.422 469 L N 0.733 121.894 121.223 -0.103 0.000 2.137 469 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 469 L C 2.297 179.135 176.870 -0.054 0.000 1.085 469 L CA 1.597 56.390 54.840 -0.079 0.000 0.760 469 L CB -0.361 41.643 42.059 -0.091 0.000 0.893 469 L HN 0.289 nan 8.230 nan 0.000 0.434 470 K N 0.299 120.668 120.400 -0.052 0.000 2.009 470 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 470 K C 1.389 177.973 176.600 -0.027 0.000 1.049 470 K CA 1.618 57.887 56.287 -0.031 0.000 0.929 470 K CB -0.064 32.422 32.500 -0.024 0.000 0.714 470 K HN 0.260 nan 8.250 nan 0.000 0.440 471 K N 0.544 120.925 120.400 -0.032 0.000 2.914 471 K HA -0.072 4.248 4.320 -0.000 0.000 0.246 471 K C 0.998 177.582 176.600 -0.026 0.000 0.949 471 K CA 0.328 56.600 56.287 -0.026 0.000 1.136 471 K CB 0.089 32.572 32.500 -0.029 0.000 0.976 471 K HN 0.111 nan 8.250 nan 0.000 0.473 472 R N -0.656 119.828 120.500 -0.026 0.000 2.591 472 R HA 0.118 4.458 4.340 -0.000 0.000 0.288 472 R C 1.592 177.881 176.300 -0.017 0.000 0.947 472 R CA -0.064 56.022 56.100 -0.023 0.000 1.085 472 R CB 0.562 30.843 30.300 -0.031 0.000 1.618 472 R HN -0.075 nan 8.270 nan 0.000 0.524 473 R N 0.258 120.749 120.500 -0.016 0.000 2.369 473 R HA 0.173 4.513 4.340 -0.000 0.000 0.210 473 R C 0.674 176.970 176.300 -0.007 0.000 0.881 473 R CA 0.457 56.551 56.100 -0.010 0.000 1.031 473 R CB 0.502 30.796 30.300 -0.009 0.000 1.184 473 R HN 0.168 nan 8.270 nan 0.000 0.581 474 E N 0.987 121.182 120.200 -0.008 0.000 2.051 474 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 474 E C 1.688 178.285 176.600 -0.005 0.000 0.991 474 E CA 1.490 57.887 56.400 -0.005 0.000 0.799 474 E CB 0.141 29.837 29.700 -0.007 0.000 0.748 474 E HN 0.249 nan 8.360 nan 0.000 0.449 475 K N 0.797 121.193 120.400 -0.006 0.000 2.009 475 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 475 K C 2.184 178.783 176.600 -0.003 0.000 1.049 475 K CA 1.366 57.650 56.287 -0.005 0.000 0.929 475 K CB -0.245 32.251 32.500 -0.006 0.000 0.714 475 K HN 0.121 nan 8.250 nan 0.000 0.440 476 E N 0.812 121.010 120.200 -0.003 0.000 2.284 476 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 476 E C 1.638 178.238 176.600 0.000 0.000 1.008 476 E CA 1.078 57.477 56.400 -0.001 0.000 0.829 476 E CB -0.011 29.688 29.700 -0.001 0.000 0.744 476 E HN 0.361 nan 8.360 nan 0.000 0.491 477 I N -0.012 120.558 120.570 -0.000 0.000 3.462 477 I HA -0.041 4.129 4.170 -0.000 0.000 0.290 477 I C 1.433 177.551 176.117 0.001 0.000 1.236 477 I CA 0.141 61.441 61.300 0.001 0.000 1.418 477 I CB 0.291 38.292 38.000 0.002 0.000 1.102 477 I HN 0.030 nan 8.210 nan 0.000 0.441 478 I N 1.960 122.530 120.570 -0.001 0.000 3.764 478 I HA 0.055 4.224 4.170 -0.000 0.000 0.312 478 I C 0.646 176.762 176.117 -0.001 0.000 1.340 478 I CA 0.815 62.114 61.300 -0.002 0.000 1.195 478 I CB -0.141 37.857 38.000 -0.003 0.000 1.068 478 I HN 0.222 nan 8.210 nan 0.000 0.421 479 I N -0.751 119.819 120.570 0.000 0.000 3.809 479 I HA 0.079 4.249 4.170 -0.000 0.000 0.325 479 I C 0.323 176.442 176.117 0.003 0.000 1.447 479 I CA 0.290 61.590 61.300 0.001 0.000 1.027 479 I CB 0.680 38.681 38.000 0.002 0.000 1.567 479 I HN -0.041 nan 8.210 nan 0.000 0.616 480 T N -0.601 113.955 114.554 0.003 0.000 3.622 480 T HA 0.122 4.472 4.350 -0.000 0.000 0.312 480 T C 0.961 175.664 174.700 0.005 0.000 0.888 480 T CA -0.150 61.953 62.100 0.005 0.000 0.957 480 T CB 0.721 69.592 68.868 0.005 0.000 1.200 480 T HN 0.193 nan 8.240 nan 0.000 0.633 481 K N 0.672 121.074 120.400 0.003 0.000 2.485 481 K HA 0.307 4.627 4.320 -0.000 0.000 0.200 481 K C 1.846 178.448 176.600 0.002 0.000 1.344 481 K CA 0.365 56.654 56.287 0.003 0.000 0.948 481 K CB 0.154 32.655 32.500 0.002 0.000 1.454 481 K HN 0.031 nan 8.250 nan 0.000 0.502 482 V N 2.703 122.618 119.914 0.001 0.000 2.720 482 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 482 V C 1.965 178.060 176.094 0.001 0.000 1.082 482 V CA 1.377 63.676 62.300 -0.001 0.000 1.101 482 V CB -0.253 31.568 31.823 -0.004 0.000 0.693 482 V HN 0.371 nan 8.190 nan 0.000 0.479 483 L N 1.874 123.099 121.223 0.003 0.000 1.938 483 L HA 0.085 4.425 4.340 -0.000 0.000 0.212 483 L C -0.026 176.849 176.870 0.008 0.000 1.085 483 L CA 2.501 57.344 54.840 0.005 0.000 0.760 483 L CB -1.880 40.183 42.059 0.006 0.000 0.888 483 L HN 0.241 nan 8.230 nan 0.000 0.433 484 P HA -0.252 nan 4.420 nan 0.000 0.220 484 P C 1.324 178.632 177.300 0.014 0.000 1.144 484 P CA 1.799 64.906 63.100 0.012 0.000 0.800 484 P CB -0.130 31.577 31.700 0.012 0.000 0.772 485 K N 0.659 121.064 120.400 0.010 0.000 1.985 485 K HA -0.090 4.230 4.320 -0.000 0.000 0.210 485 K C 2.064 178.670 176.600 0.010 0.000 1.047 485 K CA 1.247 57.539 56.287 0.008 0.000 0.932 485 K CB -0.600 31.901 32.500 0.002 0.000 0.716 485 K HN 0.090 nan 8.250 nan 0.000 0.439 486 L N 0.492 121.719 121.223 0.007 0.000 2.749 486 L HA -0.014 4.326 4.340 -0.000 0.000 0.245 486 L C 1.506 178.385 176.870 0.015 0.000 1.156 486 L CA 0.260 55.104 54.840 0.008 0.000 0.890 486 L CB -0.171 41.890 42.059 0.004 0.000 1.036 486 L HN 0.313 nan 8.230 nan 0.000 0.441 487 A N -0.983 121.849 122.820 0.019 0.000 2.419 487 A HA 0.499 4.819 4.320 -0.000 0.000 0.233 487 A C 2.027 179.632 177.584 0.035 0.000 1.217 487 A CA 0.663 52.714 52.037 0.023 0.000 0.944 487 A CB 0.200 19.211 19.000 0.019 0.000 1.025 487 A HN 0.276 nan 8.150 nan 0.000 0.524 488 A N 0.201 123.045 122.820 0.040 0.000 2.085 488 A HA 0.187 4.507 4.320 -0.000 0.000 0.208 488 A C 1.587 179.223 177.584 0.085 0.000 1.191 488 A CA 0.507 52.583 52.037 0.066 0.000 0.799 488 A CB -0.100 18.930 19.000 0.051 0.000 0.877 488 A HN 0.283 nan 8.150 nan 0.000 0.473 489 K N 0.147 120.576 120.400 0.047 0.000 2.551 489 K HA 0.165 4.485 4.320 -0.000 0.000 0.192 489 K C 0.736 177.369 176.600 0.056 0.000 1.027 489 K CA 0.392 56.701 56.287 0.037 0.000 1.059 489 K CB 0.216 32.722 32.500 0.010 0.000 0.831 489 K HN 0.360 nan 8.250 nan 0.000 0.508 490 V N 0.061 120.015 119.914 0.066 0.000 3.050 490 V HA 0.052 4.172 4.120 -0.000 0.000 0.223 490 V C 1.573 177.704 176.094 0.062 0.000 1.162 490 V CA 0.774 63.106 62.300 0.053 0.000 1.247 490 V CB -0.359 31.485 31.823 0.034 0.000 1.125 490 V HN 0.160 nan 8.190 nan 0.000 0.508 491 A N -1.011 121.837 122.820 0.047 0.000 2.208 491 A HA -0.158 4.162 4.320 -0.000 0.000 0.202 491 A C 1.516 179.094 177.584 -0.010 0.000 1.327 491 A CA 1.366 53.409 52.037 0.010 0.000 0.930 491 A CB -0.892 18.104 19.000 -0.007 0.000 0.757 491 A HN 0.733 nan 8.150 nan 0.000 0.507 492 H N -2.310 116.762 119.070 0.002 0.000 3.899 492 H HA 0.269 4.825 4.556 -0.000 0.000 0.260 492 H C -1.010 174.319 175.328 0.001 0.000 1.122 492 H CA 0.484 56.533 56.048 0.002 0.000 1.165 492 H CB 1.306 31.069 29.762 0.001 0.000 1.503 492 H HN 0.114 nan 8.280 nan 0.000 0.671 493 V N 2.835 122.834 119.914 0.143 0.000 2.462 493 V HA 0.164 4.284 4.120 -0.000 0.000 0.288 493 V C 0.803 176.928 176.094 0.052 0.000 1.020 493 V CA -0.506 61.845 62.300 0.084 0.000 0.857 493 V CB 1.945 33.800 31.823 0.054 0.000 1.013 493 V HN 0.177 nan 8.190 nan 0.000 0.431 494 L N 3.829 125.076 121.223 0.039 0.000 4.052 494 L HA 0.067 4.407 4.340 -0.000 0.000 0.269 494 L C 0.687 177.569 176.870 0.020 0.000 1.360 494 L CA 0.786 55.641 54.840 0.024 0.000 1.006 494 L CB -0.573 41.496 42.059 0.018 0.000 1.461 494 L HN 0.665 nan 8.230 nan 0.000 0.407 495 E N 1.122 121.335 120.200 0.022 0.000 2.073 495 E HA 0.090 4.440 4.350 -0.000 0.000 0.269 495 E C 0.633 177.243 176.600 0.016 0.000 0.917 495 E CA -0.341 56.070 56.400 0.017 0.000 0.757 495 E CB 1.513 31.223 29.700 0.016 0.000 1.111 495 E HN 0.189 nan 8.360 nan 0.000 0.410 496 K N 2.118 122.526 120.400 0.014 0.000 5.968 496 K HA -0.394 3.926 4.320 -0.000 0.000 0.416 496 K C 0.412 177.021 176.600 0.014 0.000 0.672 496 K CA 2.665 58.960 56.287 0.014 0.000 1.347 496 K CB -0.155 32.353 32.500 0.014 0.000 1.063 496 K HN 0.694 nan 8.250 nan 0.000 0.824 497 D N -4.206 116.203 120.400 0.016 0.000 3.924 497 D HA 0.080 4.720 4.640 -0.000 0.000 0.371 497 D C -1.627 174.683 176.300 0.016 0.000 1.595 497 D CA 0.172 54.182 54.000 0.016 0.000 0.920 497 D CB 0.384 41.193 40.800 0.015 0.000 1.494 497 D HN -0.059 nan 8.370 nan 0.000 0.574 498 V N 2.530 122.454 119.914 0.016 0.000 2.149 498 V HA 0.289 4.409 4.120 -0.000 0.000 0.245 498 V C -1.723 174.378 176.094 0.013 0.000 1.349 498 V CA -0.548 61.760 62.300 0.014 0.000 1.289 498 V CB -0.448 31.384 31.823 0.014 0.000 1.401 498 V HN 0.332 nan 8.190 nan 0.000 0.501 499 P HA -0.025 nan 4.420 nan 0.000 0.245 499 P C -0.193 177.110 177.300 0.006 0.000 1.347 499 P CA 0.182 63.288 63.100 0.010 0.000 1.314 499 P CB -0.138 31.567 31.700 0.008 0.000 1.679 500 D N 2.156 122.562 120.400 0.010 0.000 3.359 500 D HA -0.194 4.446 4.640 -0.000 0.000 0.212 500 D C 1.434 177.730 176.300 -0.007 0.000 1.160 500 D CA 0.697 54.700 54.000 0.005 0.000 1.008 500 D CB -0.368 40.435 40.800 0.004 0.000 0.809 500 D HN 0.511 nan 8.370 nan 0.000 0.387 501 I N -1.372 119.196 120.570 -0.003 0.000 2.928 501 I HA -0.140 4.030 4.170 -0.000 0.000 0.266 501 I C 1.957 178.066 176.117 -0.013 0.000 1.234 501 I CA 0.647 61.944 61.300 -0.006 0.000 1.483 501 I CB -0.231 37.769 38.000 -0.000 0.000 1.097 501 I HN 0.131 nan 8.210 nan 0.000 0.455 502 N N 1.973 120.666 118.700 -0.011 0.000 2.025 502 N HA -0.125 4.615 4.740 -0.000 0.000 0.194 502 N C -0.655 174.832 175.510 -0.038 0.000 1.044 502 N CA 1.899 54.940 53.050 -0.014 0.000 0.851 502 N CB -0.545 37.941 38.487 -0.001 0.000 1.036 502 N HN 0.216 nan 8.380 nan 0.000 0.422 503 P HA -0.176 nan 4.420 nan 0.000 0.216 503 P C 1.367 178.620 177.300 -0.079 0.000 1.157 503 P CA 1.171 64.203 63.100 -0.114 0.000 0.880 503 P CB 0.021 31.634 31.700 -0.145 0.000 0.791 504 V N -0.704 119.178 119.914 -0.055 0.000 2.244 504 V HA -0.192 3.928 4.120 -0.000 0.000 0.244 504 V C 2.487 178.562 176.094 -0.031 0.000 1.042 504 V CA 1.784 64.060 62.300 -0.041 0.000 1.006 504 V CB -1.480 30.325 31.823 -0.030 0.000 0.641 504 V HN -0.058 nan 8.190 nan 0.000 0.446 505 V N 0.822 120.721 119.914 -0.023 0.000 2.317 505 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 505 V C 2.749 178.834 176.094 -0.014 0.000 1.065 505 V CA 2.306 64.597 62.300 -0.015 0.000 1.049 505 V CB -1.361 30.458 31.823 -0.008 0.000 0.651 505 V HN 0.573 nan 8.190 nan 0.000 0.450 506 A N -0.867 121.941 122.820 -0.019 0.000 2.015 506 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 506 A C 2.293 179.863 177.584 -0.024 0.000 1.163 506 A CA 1.836 53.864 52.037 -0.016 0.000 0.646 506 A CB -0.429 18.559 19.000 -0.020 0.000 0.806 506 A HN 0.524 nan 8.150 nan 0.000 0.448 507 K N -0.791 119.588 120.400 -0.035 0.000 2.432 507 K HA 0.185 4.505 4.320 -0.000 0.000 0.196 507 K C 1.557 178.139 176.600 -0.029 0.000 1.038 507 K CA 0.307 56.571 56.287 -0.039 0.000 0.986 507 K CB -0.135 32.338 32.500 -0.046 0.000 0.782 507 K HN 0.580 nan 8.250 nan 0.000 0.485 508 I N 0.117 120.674 120.570 -0.022 0.000 2.260 508 I HA -0.202 3.968 4.170 -0.000 0.000 0.237 508 I C 1.759 177.869 176.117 -0.013 0.000 1.075 508 I CA 1.068 62.358 61.300 -0.017 0.000 1.376 508 I CB 0.153 38.145 38.000 -0.013 0.000 1.107 508 I HN 0.175 nan 8.210 nan 0.000 0.420 509 M N 0.470 120.066 119.600 -0.007 0.000 2.632 509 M HA 0.049 4.529 4.480 -0.000 0.000 0.256 509 M C 1.007 177.307 176.300 0.001 0.000 1.080 509 M CA 0.923 56.222 55.300 -0.000 0.000 1.084 509 M CB -0.227 32.377 32.600 0.008 0.000 1.439 509 M HN 0.458 nan 8.290 nan 0.000 0.509 510 G N 1.352 110.147 108.800 -0.009 0.000 2.366 510 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.299 510 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.299 510 G C 0.065 174.958 174.900 -0.011 0.000 1.020 510 G CA 0.660 45.749 45.100 -0.020 0.000 1.026 510 G HN 0.538 nan 8.290 nan 0.000 0.512 511 N N 0.084 118.789 118.700 0.008 0.000 2.202 511 N HA 0.463 5.203 4.740 -0.000 0.000 0.191 511 N C 0.818 176.324 175.510 -0.006 0.000 1.054 511 N CA 1.442 54.519 53.050 0.044 0.000 0.877 511 N CB 0.024 38.555 38.487 0.073 0.000 1.057 511 N HN 1.277 nan 8.380 nan 0.000 0.456 512 L N -2.899 118.319 121.223 -0.009 0.000 4.439 512 L HA 0.295 4.635 4.340 -0.000 0.000 0.261 512 L C -1.996 174.878 176.870 0.005 0.000 1.052 512 L CA -1.038 53.772 54.840 -0.051 0.000 1.191 512 L CB -0.207 41.771 42.059 -0.136 0.000 1.969 512 L HN -0.051 nan 8.230 nan 0.000 0.580 513 L N 2.613 123.828 121.223 -0.012 0.000 2.326 513 L HA 0.867 5.207 4.340 -0.000 0.000 0.278 513 L C 0.345 177.259 176.870 0.074 0.000 1.092 513 L CA -0.698 54.146 54.840 0.007 0.000 0.810 513 L CB 1.335 43.349 42.059 -0.076 0.000 1.153 513 L HN 0.492 nan 8.230 nan 0.000 0.439 514 V N 1.145 121.137 119.914 0.130 0.000 2.376 514 V HA 0.753 4.873 4.120 -0.000 0.000 0.287 514 V C -0.445 175.792 176.094 0.238 0.000 1.015 514 V CA -0.245 62.170 62.300 0.191 0.000 0.834 514 V CB 0.506 32.430 31.823 0.168 0.000 1.001 514 V HN 1.196 nan 8.190 nan 0.000 0.428 515 H N 4.321 123.393 119.070 0.003 0.000 3.024 515 H HA 0.792 5.348 4.556 -0.000 0.000 0.305 515 H C -0.770 174.549 175.328 -0.014 0.000 1.506 515 H CA -1.521 54.529 56.048 0.002 0.000 1.324 515 H CB 1.764 31.523 29.762 -0.005 0.000 1.925 515 H HN 0.754 nan 8.280 nan 0.000 0.661 516 R N 0.810 121.233 120.500 -0.128 0.000 2.575 516 R HA 0.540 4.880 4.340 -0.000 0.000 0.292 516 R C -1.482 174.729 176.300 -0.148 0.000 1.246 516 R CA -0.798 55.190 56.100 -0.187 0.000 0.973 516 R CB 1.108 31.385 30.300 -0.037 0.000 1.187 516 R HN 0.222 nan 8.270 nan 0.000 0.478 517 V N 4.761 124.534 119.914 -0.235 0.000 2.649 517 V HA 0.442 4.562 4.120 -0.000 0.000 0.292 517 V C 0.691 176.736 176.094 -0.083 0.000 1.055 517 V CA -0.396 61.833 62.300 -0.119 0.000 1.023 517 V CB 0.984 32.730 31.823 -0.129 0.000 0.992 517 V HN 0.793 nan 8.190 nan 0.000 0.480 518 I N 1.023 121.574 120.570 -0.031 0.000 2.656 518 I HA 0.736 4.906 4.170 -0.000 0.000 0.292 518 I C -1.009 175.110 176.117 0.002 0.000 1.144 518 I CA -0.924 60.371 61.300 -0.008 0.000 1.038 518 I CB 2.286 40.300 38.000 0.022 0.000 1.244 518 I HN 0.476 nan 8.210 nan 0.000 0.420 519 K N 4.234 124.637 120.400 0.006 0.000 2.426 519 K HA 0.591 4.911 4.320 -0.000 0.000 0.251 519 K C -1.361 175.252 176.600 0.020 0.000 0.941 519 K CA -0.862 55.431 56.287 0.009 0.000 0.808 519 K CB 2.395 34.895 32.500 0.000 0.000 1.265 519 K HN 0.611 nan 8.250 nan 0.000 0.432 520 N N 0.837 119.549 118.700 0.020 0.000 2.335 520 N HA 0.475 5.215 4.740 -0.000 0.000 0.304 520 N C -0.902 174.620 175.510 0.019 0.000 1.135 520 N CA -0.741 52.323 53.050 0.024 0.000 0.817 520 N CB 1.257 39.758 38.487 0.023 0.000 1.294 520 N HN 0.629 nan 8.380 nan 0.000 0.497 521 N N -1.165 117.547 118.700 0.021 0.000 3.674 521 N HA 0.336 5.076 4.740 -0.000 0.000 0.310 521 N C -0.003 175.518 175.510 0.018 0.000 1.281 521 N CA -0.689 52.372 53.050 0.017 0.000 0.629 521 N CB -0.172 38.325 38.487 0.016 0.000 3.596 521 N HN 0.428 nan 8.380 nan 0.000 0.461 522 G N -1.465 107.345 108.800 0.017 0.000 3.605 522 G HA2 0.298 4.258 3.960 -0.000 0.000 0.277 522 G HA3 0.298 4.258 3.960 -0.000 0.000 0.277 522 G C -0.540 174.373 174.900 0.021 0.000 1.093 522 G CA 0.245 45.355 45.100 0.017 0.000 0.821 522 G HN 0.459 nan 8.290 nan 0.000 0.532 523 D N -0.614 119.801 120.400 0.025 0.000 3.208 523 D HA 0.441 5.081 4.640 -0.000 0.000 0.138 523 D C 0.757 177.081 176.300 0.041 0.000 1.289 523 D CA 0.790 54.810 54.000 0.032 0.000 1.530 523 D CB -0.014 40.805 40.800 0.031 0.000 1.601 523 D HN 0.295 nan 8.370 nan 0.000 0.238 524 G N 0.840 109.669 108.800 0.048 0.000 3.669 524 G HA2 0.161 4.121 3.960 -0.000 0.000 0.230 524 G HA3 0.161 4.121 3.960 -0.000 0.000 0.230 524 G C -0.443 174.507 174.900 0.083 0.000 2.671 524 G CA 0.131 45.268 45.100 0.062 0.000 0.975 524 G HN 0.556 nan 8.290 nan 0.000 0.448 525 T N -1.049 113.540 114.554 0.058 0.000 2.765 525 T HA 0.472 4.822 4.350 -0.000 0.000 0.284 525 T C 0.133 174.844 174.700 0.019 0.000 0.946 525 T CA -0.226 61.901 62.100 0.045 0.000 1.185 525 T CB 1.914 70.788 68.868 0.010 0.000 0.887 525 T HN 0.559 nan 8.240 nan 0.000 0.532 526 V N 3.712 123.637 119.914 0.019 0.000 2.487 526 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 526 V C -0.793 175.056 176.094 -0.409 0.000 1.028 526 V CA -0.911 61.341 62.300 -0.081 0.000 0.860 526 V CB 1.965 33.866 31.823 0.129 0.000 0.991 526 V HN 0.904 nan 8.190 nan 0.000 0.427 527 D N 3.062 123.253 120.400 -0.349 0.000 2.391 527 D HA 0.486 5.126 4.640 -0.000 0.000 0.245 527 D C -0.625 175.413 176.300 -0.437 0.000 1.069 527 D CA -0.198 53.536 54.000 -0.443 0.000 0.831 527 D CB 2.343 42.964 40.800 -0.299 0.000 1.204 527 D HN 0.239 nan 8.370 nan 0.000 0.503 528 V N 2.216 121.823 119.914 -0.513 0.000 2.334 528 V HA 0.630 4.750 4.120 -0.000 0.000 0.267 528 V C -0.032 175.829 176.094 -0.388 0.000 1.040 528 V CA -0.372 61.674 62.300 -0.423 0.000 0.866 528 V CB 0.745 32.331 31.823 -0.395 0.000 1.019 528 V HN 0.723 nan 8.190 nan 0.000 0.468 529 A N 7.140 129.728 122.820 -0.388 0.000 2.325 529 A HA 0.935 5.254 4.320 -0.000 0.000 0.333 529 A C -0.705 176.878 177.584 -0.001 0.000 1.155 529 A CA -0.528 51.389 52.037 -0.200 0.000 0.814 529 A CB 0.907 19.831 19.000 -0.128 0.000 1.206 529 A HN 0.730 nan 8.150 nan 0.000 0.482 530 I N 0.879 121.461 120.570 0.019 0.000 2.722 530 I HA 0.415 4.585 4.170 -0.000 0.000 0.295 530 I C -0.874 175.247 176.117 0.008 0.000 1.161 530 I CA -0.554 60.778 61.300 0.054 0.000 1.032 530 I CB 2.705 40.730 38.000 0.041 0.000 1.244 530 I HN 0.667 nan 8.210 nan 0.000 0.421 531 K N 4.570 124.963 120.400 -0.012 0.000 2.565 531 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 531 K C -1.359 175.185 176.600 -0.093 0.000 0.956 531 K CA -0.568 55.686 56.287 -0.055 0.000 0.809 531 K CB 3.303 35.778 32.500 -0.042 0.000 1.267 531 K HN 0.286 nan 8.250 nan 0.000 0.438 532 V N 2.705 122.535 119.914 -0.140 0.000 3.109 532 V HA 0.573 4.693 4.120 -0.000 0.000 0.317 532 V C -1.277 174.717 176.094 -0.167 0.000 1.074 532 V CA -0.256 61.928 62.300 -0.194 0.000 1.033 532 V CB 1.242 32.871 31.823 -0.324 0.000 1.111 532 V HN 0.844 nan 8.190 nan 0.000 0.458 533 K N 3.882 124.175 120.400 -0.178 0.000 2.713 533 K HA 0.341 4.661 4.320 -0.000 0.000 0.304 533 K C -1.338 175.181 176.600 -0.135 0.000 1.240 533 K CA -0.649 55.556 56.287 -0.136 0.000 1.080 533 K CB 0.526 32.971 32.500 -0.091 0.000 1.387 533 K HN 0.756 nan 8.250 nan 0.000 0.527 540 Y N -0.880 119.370 120.300 -0.084 0.000 2.857 540 Y HA 0.830 5.380 4.550 -0.000 0.000 0.318 540 Y C 0.639 176.546 175.900 0.013 0.000 1.313 540 Y CA -1.532 56.549 58.100 -0.031 0.000 1.117 540 Y CB 0.669 39.111 38.460 -0.030 0.000 1.344 540 Y HN 0.555 nan 8.280 nan 0.000 0.525 541 S N 0.461 116.357 115.700 0.327 0.000 2.478 541 S HA 0.765 5.235 4.470 -0.000 0.000 0.312 541 S C -1.524 173.389 174.600 0.520 0.000 1.094 541 S CA -0.417 57.957 58.200 0.290 0.000 1.081 541 S CB 0.491 63.811 63.200 0.199 0.000 1.007 541 S HN 0.339 nan 8.310 nan 0.000 0.475 542 F N 1.740 121.760 119.950 0.117 0.000 2.522 542 F HA 0.614 5.141 4.527 -0.000 0.000 0.324 542 F C 0.575 176.448 175.800 0.123 0.000 1.077 542 F CA -1.253 56.817 58.000 0.118 0.000 0.944 542 F CB 2.348 41.421 39.000 0.122 0.000 1.175 542 F HN 0.612 nan 8.300 nan 0.000 0.468 543 R N 2.063 122.580 120.500 0.028 0.000 2.480 543 R HA 0.721 5.061 4.340 -0.000 0.000 0.306 543 R C -1.746 174.600 176.300 0.078 0.000 0.958 543 R CA -0.888 55.261 56.100 0.082 0.000 0.861 543 R CB 2.424 32.753 30.300 0.048 0.000 1.171 543 R HN 0.350 nan 8.270 nan 0.000 0.445 544 V N 4.056 124.118 119.914 0.247 0.000 2.482 544 V HA 0.238 4.358 4.120 -0.000 0.000 0.295 544 V C -0.575 175.786 176.094 0.445 0.000 1.026 544 V CA -0.799 61.687 62.300 0.310 0.000 0.856 544 V CB 1.445 33.459 31.823 0.319 0.000 1.001 544 V HN 0.727 nan 8.190 nan 0.000 0.424 545 H N 2.745 121.916 119.070 0.169 0.000 2.523 545 H HA 0.818 5.374 4.556 -0.000 0.000 0.317 545 H C -0.049 175.423 175.328 0.240 0.000 1.511 545 H CA -0.754 55.392 56.048 0.163 0.000 1.499 545 H CB 0.854 30.664 29.762 0.079 0.000 1.742 545 H HN 0.715 nan 8.280 nan 0.000 0.750 546 E N 0.268 120.652 120.200 0.307 0.000 3.843 546 E HA 0.151 4.501 4.350 -0.000 0.000 0.391 546 E C -1.920 174.766 176.600 0.144 0.000 1.038 546 E CA -0.136 56.431 56.400 0.278 0.000 0.745 546 E CB -0.283 29.704 29.700 0.478 0.000 1.301 546 E HN 0.450 nan 8.360 nan 0.000 0.504 547 M N 4.428 124.083 119.600 0.091 0.000 2.300 547 M HA 0.729 5.209 4.480 -0.000 0.000 0.348 547 M C -1.026 175.259 176.300 -0.025 0.000 1.151 547 M CA -0.431 54.869 55.300 0.001 0.000 1.046 547 M CB 1.054 33.660 32.600 0.009 0.000 1.647 547 M HN 0.505 nan 8.290 nan 0.000 0.451 548 L N 2.389 123.551 121.223 -0.102 0.000 2.801 548 L HA 0.561 4.901 4.340 -0.000 0.000 0.264 548 L C -2.302 174.458 176.870 -0.183 0.000 1.086 548 L CA -1.381 53.397 54.840 -0.102 0.000 0.920 548 L CB 0.256 42.277 42.059 -0.063 0.000 1.529 548 L HN 0.262 nan 8.230 nan 0.000 0.399 549 P HA 0.100 nan 4.420 nan 0.000 0.218 549 P C 0.101 177.244 177.300 -0.262 0.000 1.152 549 P CA 0.992 63.942 63.100 -0.250 0.000 0.826 549 P CB 0.398 32.004 31.700 -0.158 0.000 0.790 550 C N -4.056 115.201 119.300 -0.071 0.000 3.577 550 C HA 0.421 4.881 4.460 -0.000 0.000 0.100 550 C C -0.852 174.268 174.990 0.217 0.000 2.781 550 C CA -0.204 58.876 59.018 0.104 0.000 0.955 550 C CB 0.353 28.139 27.740 0.078 0.000 2.058 550 C HN 0.094 nan 8.230 nan 0.000 0.555 551 K N -0.084 120.412 120.400 0.160 0.000 10.744 551 K HA 0.001 4.321 4.320 -0.000 0.000 1.171 551 K C -1.756 174.907 176.600 0.106 0.000 2.267 551 K CA 0.109 56.481 56.287 0.142 0.000 0.783 551 K CB -0.916 31.714 32.500 0.217 0.000 1.312 551 K HN 0.405 nan 8.250 nan 0.000 0.444 557 P HA 0.332 nan 4.420 nan 0.000 0.206 557 P C -1.252 176.152 177.300 0.174 0.000 1.867 557 P CA -0.043 63.113 63.100 0.094 0.000 0.991 557 P CB -0.045 31.661 31.700 0.010 0.000 1.822 558 E N 0.151 120.453 120.200 0.169 0.000 7.486 558 E HA -0.068 4.282 4.350 -0.000 0.000 0.266 558 E C -2.603 174.093 176.600 0.160 0.000 0.825 558 E CA -0.361 56.120 56.400 0.136 0.000 1.529 558 E CB -0.844 28.926 29.700 0.118 0.000 0.910 558 E HN 0.368 nan 8.360 nan 0.000 0.263 559 P HA 0.378 nan 4.420 nan 0.000 0.341 559 P C -0.650 176.472 177.300 -0.295 0.000 1.297 559 P CA -0.255 62.641 63.100 -0.340 0.000 0.761 559 P CB 0.847 32.332 31.700 -0.358 0.000 1.574 560 K N -0.422 119.779 120.400 -0.331 0.000 2.643 560 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 560 K C -1.304 175.180 176.600 -0.195 0.000 1.626 560 K CA -0.124 56.038 56.287 -0.208 0.000 0.702 560 K CB -0.434 31.961 32.500 -0.175 0.000 1.341 560 K HN 0.074 nan 8.250 nan 0.000 0.411 561 V N 1.267 121.104 119.914 -0.128 0.000 2.686 561 V HA 0.431 4.551 4.120 -0.000 0.000 0.295 561 V C 0.458 176.465 176.094 -0.146 0.000 1.055 561 V CA -0.434 61.809 62.300 -0.095 0.000 1.050 561 V CB 1.408 33.221 31.823 -0.017 0.000 0.984 561 V HN 0.125 nan 8.190 nan 0.000 0.482 562 V N 2.685 122.498 119.914 -0.168 0.000 3.007 562 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 562 V C -0.085 175.927 176.094 -0.137 0.000 1.120 562 V CA -0.409 61.809 62.300 -0.136 0.000 0.980 562 V CB 2.755 34.518 31.823 -0.100 0.000 1.033 562 V HN 1.080 nan 8.190 nan 0.000 0.429 563 T N 1.534 116.033 114.554 -0.091 0.000 2.841 563 T HA 0.848 5.198 4.350 -0.000 0.000 0.283 563 T C -0.801 173.935 174.700 0.059 0.000 1.000 563 T CA -0.734 61.379 62.100 0.021 0.000 0.977 563 T CB 1.526 70.391 68.868 -0.005 0.000 0.979 563 T HN 0.722 nan 8.240 nan 0.000 0.446 564 M N 1.959 121.609 119.600 0.082 0.000 2.395 564 M HA 0.803 5.283 4.480 -0.000 0.000 0.307 564 M C 0.904 177.212 176.300 0.014 0.000 1.091 564 M CA -0.207 55.113 55.300 0.034 0.000 0.919 564 M CB 1.528 34.136 32.600 0.014 0.000 1.662 564 M HN 1.075 nan 8.290 nan 0.000 0.440 565 G N 2.332 111.133 108.800 0.002 0.000 2.665 565 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.326 565 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.326 565 G C 0.505 175.378 174.900 -0.044 0.000 1.231 565 G CA 0.991 46.077 45.100 -0.022 0.000 0.992 565 G HN 0.819 nan 8.290 nan 0.000 0.549 566 N N 1.318 119.954 118.700 -0.106 0.000 2.652 566 N HA 0.124 4.864 4.740 -0.000 0.000 0.226 566 N C 0.114 175.374 175.510 -0.417 0.000 1.023 566 N CA 0.662 53.590 53.050 -0.203 0.000 1.126 566 N CB -0.454 37.932 38.487 -0.168 0.000 1.476 566 N HN 0.543 nan 8.380 nan 0.000 0.537 567 D N 1.124 121.323 120.400 -0.335 0.000 2.506 567 D HA -0.006 4.634 4.640 -0.000 0.000 0.234 567 D C -0.056 176.027 176.300 -0.361 0.000 1.143 567 D CA 0.721 54.479 54.000 -0.404 0.000 0.871 567 D CB 0.261 40.932 40.800 -0.216 0.000 1.190 567 D HN 0.109 nan 8.370 nan 0.000 0.459 568 Y N 0.283 120.449 120.300 -0.223 0.000 2.408 568 Y HA 0.322 4.872 4.550 -0.000 0.000 0.324 568 Y C 0.795 176.471 175.900 -0.373 0.000 1.302 568 Y CA -0.767 57.140 58.100 -0.321 0.000 1.384 568 Y CB 0.704 38.880 38.460 -0.473 0.000 1.367 568 Y HN 0.239 nan 8.280 nan 0.000 0.525 569 D N 0.252 120.533 120.400 -0.199 0.000 2.620 569 D HA 0.145 4.785 4.640 -0.000 0.000 0.252 569 D C -1.900 174.211 176.300 -0.314 0.000 1.207 569 D CA -0.457 53.410 54.000 -0.221 0.000 0.884 569 D CB 0.599 41.337 40.800 -0.104 0.000 1.262 569 D HN 0.347 nan 8.370 nan 0.000 0.552 570 Y N 2.571 122.740 120.300 -0.218 0.000 2.594 570 Y HA 0.256 4.806 4.550 -0.000 0.000 0.342 570 Y C 0.303 175.870 175.900 -0.556 0.000 1.010 570 Y CA -0.759 57.060 58.100 -0.469 0.000 1.270 570 Y CB 1.371 39.473 38.460 -0.597 0.000 1.125 570 Y HN 0.112 nan 8.280 nan 0.000 0.513 571 V N 4.569 124.252 119.914 -0.385 0.000 2.320 571 V HA 0.153 4.273 4.120 -0.000 0.000 0.265 571 V C -0.002 175.961 176.094 -0.218 0.000 1.048 571 V CA -1.056 61.041 62.300 -0.339 0.000 0.865 571 V CB -0.047 31.453 31.823 -0.539 0.000 1.043 571 V HN 0.663 nan 8.190 nan 0.000 0.474 572 W N 2.389 123.713 121.300 0.040 0.000 2.183 572 W HA 0.429 5.089 4.660 -0.000 0.000 0.348 572 W C -0.096 176.464 176.519 0.068 0.000 1.257 572 W CA -0.307 57.071 57.345 0.054 0.000 1.324 572 W CB 1.350 30.853 29.460 0.073 0.000 1.144 572 W HN 0.455 nan 8.180 nan 0.000 0.622 573 D N 1.416 122.006 120.400 0.316 0.000 2.686 573 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 573 D C -0.945 175.475 176.300 0.201 0.000 1.260 573 D CA -0.276 53.855 54.000 0.218 0.000 0.910 573 D CB 0.669 41.554 40.800 0.142 0.000 1.323 573 D HN 0.260 nan 8.370 nan 0.000 0.561 574 I N -0.722 119.973 120.570 0.208 0.000 2.969 574 I HA 0.743 4.913 4.170 -0.000 0.000 0.307 574 I C -0.820 175.401 176.117 0.173 0.000 1.149 574 I CA -0.875 60.524 61.300 0.165 0.000 1.008 574 I CB 2.605 40.688 38.000 0.139 0.000 1.232 574 I HN 0.103 nan 8.210 nan 0.000 0.435 575 S N 2.589 118.355 115.700 0.109 0.000 2.496 575 S HA 0.736 5.206 4.470 -0.000 0.000 0.221 575 S C -0.493 174.119 174.600 0.020 0.000 1.260 575 S CA -0.483 57.769 58.200 0.087 0.000 1.181 575 S CB 1.149 64.401 63.200 0.087 0.000 1.136 575 S HN 0.893 nan 8.310 nan 0.000 0.467 576 A N 2.334 125.134 122.820 -0.033 0.000 2.340 576 A HA 0.950 5.270 4.320 -0.000 0.000 0.331 576 A C 0.215 177.711 177.584 -0.147 0.000 1.140 576 A CA -0.595 51.395 52.037 -0.079 0.000 0.801 576 A CB 1.253 20.202 19.000 -0.086 0.000 1.234 576 A HN 0.783 nan 8.150 nan 0.000 0.469 577 S N 0.379 115.997 115.700 -0.137 0.000 2.851 577 S HA 0.858 5.328 4.470 -0.000 0.000 0.313 577 S C 0.854 175.356 174.600 -0.163 0.000 1.163 577 S CA 0.552 58.642 58.200 -0.183 0.000 0.850 577 S CB 0.653 63.776 63.200 -0.128 0.000 1.245 577 S HN 2.671 nan 8.310 nan 0.000 0.558 578 A N 0.736 123.457 122.820 -0.166 0.000 5.149 578 A HA -0.068 4.252 4.320 -0.000 0.000 0.344 578 A C 1.218 178.725 177.584 -0.129 0.000 1.715 578 A CA 1.647 53.608 52.037 -0.128 0.000 0.700 578 A CB -2.045 16.904 19.000 -0.086 0.000 1.461 578 A HN 2.457 nan 8.150 nan 0.000 0.399 579 G N -1.078 107.663 108.800 -0.099 0.000 4.959 579 G HA2 0.524 4.484 3.960 -0.000 0.000 0.297 579 G HA3 0.524 4.484 3.960 -0.000 0.000 0.297 579 G C -0.108 174.745 174.900 -0.080 0.000 1.351 579 G CA 1.449 46.496 45.100 -0.089 0.000 1.016 579 G HN 1.192 nan 8.290 nan 0.000 0.592 580 S N 0.574 116.218 115.700 -0.093 0.000 2.592 580 S HA 0.604 5.074 4.470 -0.000 0.000 0.271 580 S C 0.572 175.129 174.600 -0.071 0.000 1.326 580 S CA 0.108 58.262 58.200 -0.076 0.000 1.024 580 S CB 0.893 64.045 63.200 -0.080 0.000 0.921 580 S HN 0.909 nan 8.310 nan 0.000 0.527 581 S N 3.677 119.344 115.700 -0.055 0.000 2.620 581 S HA 0.485 4.955 4.470 -0.000 0.000 0.244 581 S C -1.139 173.435 174.600 -0.043 0.000 1.192 581 S CA -1.011 57.162 58.200 -0.046 0.000 1.148 581 S CB 0.501 63.678 63.200 -0.038 0.000 1.106 581 S HN 0.687 nan 8.310 nan 0.000 0.474 582 K N 1.636 122.007 120.400 -0.048 0.000 2.123 582 K HA 0.809 5.129 4.320 -0.000 0.000 0.248 582 K C -1.044 175.506 176.600 -0.083 0.000 0.969 582 K CA -1.114 55.138 56.287 -0.059 0.000 0.882 582 K CB 1.929 34.397 32.500 -0.054 0.000 1.080 582 K HN 0.421 nan 8.250 nan 0.000 0.441 583 V N 2.950 122.799 119.914 -0.109 0.000 2.569 583 V HA 0.323 4.443 4.120 -0.000 0.000 0.301 583 V C -0.880 175.079 176.094 -0.224 0.000 1.044 583 V CA -0.905 61.300 62.300 -0.159 0.000 0.874 583 V CB 1.380 33.126 31.823 -0.128 0.000 1.002 583 V HN 0.546 nan 8.190 nan 0.000 0.424 584 L N 4.433 125.445 121.223 -0.351 0.000 2.309 584 L HA 0.855 5.195 4.340 -0.000 0.000 0.282 584 L C 0.353 176.920 176.870 -0.505 0.000 1.036 584 L CA -0.134 54.401 54.840 -0.509 0.000 0.806 584 L CB 1.748 43.243 42.059 -0.939 0.000 1.220 584 L HN 0.771 nan 8.230 nan 0.000 0.429 585 S N 0.694 116.175 115.700 -0.366 0.000 2.740 585 S HA 0.928 5.398 4.470 -0.000 0.000 0.300 585 S C -1.014 173.473 174.600 -0.188 0.000 1.147 585 S CA -0.603 57.370 58.200 -0.379 0.000 0.871 585 S CB 2.170 65.253 63.200 -0.195 0.000 1.173 585 S HN 0.705 nan 8.310 nan 0.000 0.510 586 Y N -2.439 117.872 120.300 0.020 0.000 2.831 586 Y HA 0.768 5.318 4.550 -0.000 0.000 0.368 586 Y C -1.574 174.348 175.900 0.038 0.000 1.455 586 Y CA -1.343 56.783 58.100 0.043 0.000 1.099 586 Y CB -0.590 37.922 38.460 0.086 0.000 3.286 586 Y HN 0.731 nan 8.280 nan 0.000 0.324 587 K N 0.158 120.778 120.400 0.366 0.000 2.175 587 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 587 K C -0.868 175.824 176.600 0.153 0.000 1.026 587 K CA -0.631 55.782 56.287 0.211 0.000 0.866 587 K CB 1.595 34.169 32.500 0.123 0.000 1.474 587 K HN 0.746 nan 8.250 nan 0.000 0.442 588 I N 0.741 121.374 120.570 0.105 0.000 3.584 588 I HA -0.194 3.976 4.170 -0.000 0.000 0.260 588 I C 0.768 176.920 176.117 0.060 0.000 1.324 588 I CA 1.401 62.747 61.300 0.076 0.000 1.251 588 I CB 0.501 38.535 38.000 0.057 0.000 1.388 588 I HN 0.795 nan 8.210 nan 0.000 0.665 589 E N 0.111 120.337 120.200 0.045 0.000 2.317 589 E HA -0.100 4.250 4.350 -0.000 0.000 0.291 589 E C 0.112 176.725 176.600 0.022 0.000 1.067 589 E CA 0.499 56.917 56.400 0.030 0.000 2.215 589 E CB -0.502 29.212 29.700 0.024 0.000 2.290 589 E HN 0.734 nan 8.360 nan 0.000 1.171 590 S N 0.820 116.531 115.700 0.018 0.000 3.574 590 S HA 0.930 5.400 4.470 -0.000 0.000 0.212 590 S C 0.435 175.048 174.600 0.022 0.000 1.056 590 S CA 0.294 58.503 58.200 0.014 0.000 1.501 590 S CB 1.293 64.496 63.200 0.004 0.000 0.931 590 S HN 0.679 nan 8.310 nan 0.000 0.630 591 A N -0.666 122.167 122.820 0.021 0.000 3.251 591 A HA 0.750 5.070 4.320 -0.000 0.000 0.303 591 A C 1.103 178.702 177.584 0.026 0.000 1.144 591 A CA 0.421 52.474 52.037 0.026 0.000 0.606 591 A CB -0.264 18.749 19.000 0.022 0.000 1.494 591 A HN 1.514 nan 8.150 nan 0.000 0.653 592 S N 0.257 115.972 115.700 0.026 0.000 2.614 592 S HA -0.467 4.003 4.470 -0.000 0.000 0.365 592 S C 1.787 176.402 174.600 0.026 0.000 1.312 592 S CA 4.000 62.215 58.200 0.024 0.000 1.416 592 S CB -1.447 61.764 63.200 0.019 0.000 1.399 592 S HN 1.511 nan 8.310 nan 0.000 0.473 593 E N 0.861 121.073 120.200 0.020 0.000 2.277 593 E HA -0.342 4.008 4.350 -0.000 0.000 0.216 593 E C 1.664 178.279 176.600 0.025 0.000 1.068 593 E CA 1.933 58.344 56.400 0.019 0.000 0.866 593 E CB -1.024 28.683 29.700 0.012 0.000 0.749 593 E HN 0.860 nan 8.360 nan 0.000 0.465 594 E N 1.326 121.545 120.200 0.033 0.000 2.136 594 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 594 E C 0.392 177.022 176.600 0.050 0.000 1.019 594 E CA 1.377 57.805 56.400 0.046 0.000 0.819 594 E CB -0.223 29.514 29.700 0.063 0.000 0.739 594 E HN 0.471 nan 8.360 nan 0.000 0.458 595 E N 0.410 120.637 120.200 0.045 0.000 1.855 595 E HA 0.013 4.363 4.350 -0.000 0.000 0.259 595 E C -0.408 176.215 176.600 0.038 0.000 1.229 595 E CA 0.237 56.663 56.400 0.044 0.000 1.042 595 E CB -0.123 29.600 29.700 0.037 0.000 1.079 595 E HN 0.205 nan 8.360 nan 0.000 0.434 596 L N 2.242 123.490 121.223 0.042 0.000 2.619 596 L HA 0.055 4.395 4.340 -0.000 0.000 0.311 596 L C 0.037 176.931 176.870 0.040 0.000 1.299 596 L CA 0.131 54.992 54.840 0.036 0.000 0.664 596 L CB 0.017 42.092 42.059 0.027 0.000 1.017 596 L HN 0.265 nan 8.230 nan 0.000 0.525 597 Q N 0.098 119.929 119.800 0.051 0.000 1.845 597 Q HA 0.411 4.750 4.340 -0.000 0.000 0.152 597 Q C -0.501 175.534 176.000 0.059 0.000 0.453 597 Q CA -0.628 55.209 55.803 0.057 0.000 0.693 597 Q CB 0.988 29.770 28.738 0.075 0.000 0.936 597 Q HN 0.139 nan 8.270 nan 0.000 0.323 598 K N 1.153 121.596 120.400 0.073 0.000 2.577 598 K HA -0.039 4.281 4.320 -0.000 0.000 1.018 598 K C -1.501 175.149 176.600 0.084 0.000 0.999 598 K CA -0.186 56.144 56.287 0.073 0.000 1.031 598 K CB -1.309 31.224 32.500 0.055 0.000 3.314 598 K HN 0.413 nan 8.250 nan 0.000 0.142 599 L N 3.189 124.477 121.223 0.108 0.000 2.433 599 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 599 L C -1.739 175.198 176.870 0.111 0.000 1.128 599 L CA -1.373 53.548 54.840 0.135 0.000 0.875 599 L CB 0.016 42.183 42.059 0.179 0.000 1.171 599 L HN 0.243 nan 8.230 nan 0.000 0.463 600 P HA 0.343 nan 4.420 nan 0.000 0.276 600 P C -1.209 176.093 177.300 0.004 0.000 1.244 600 P CA -0.352 62.760 63.100 0.020 0.000 0.801 600 P CB 1.625 33.304 31.700 -0.035 0.000 1.006 601 Q N 0.170 119.916 119.800 -0.090 0.000 2.633 601 Q HA 0.715 5.055 4.340 -0.000 0.000 0.292 601 Q C -0.806 175.034 176.000 -0.266 0.000 1.089 601 Q CA -0.702 54.988 55.803 -0.189 0.000 0.811 601 Q CB 1.564 30.061 28.738 -0.402 0.000 1.472 601 Q HN 0.291 nan 8.270 nan 0.000 0.464 602 L N 1.111 122.144 121.223 -0.318 0.000 2.529 602 L HA 0.921 5.261 4.340 -0.000 0.000 0.260 602 L C -1.070 175.644 176.870 -0.262 0.000 0.997 602 L CA -0.353 54.343 54.840 -0.241 0.000 0.885 602 L CB 1.005 42.979 42.059 -0.141 0.000 1.185 602 L HN 0.748 nan 8.230 nan 0.000 0.442 603 I N 0.684 121.091 120.570 -0.272 0.000 1.677 603 I HA 0.460 4.630 4.170 -0.000 0.000 0.316 603 I C 0.410 176.474 176.117 -0.088 0.000 3.045 603 I CA -0.364 60.848 61.300 -0.146 0.000 1.014 603 I CB 0.109 38.085 38.000 -0.039 0.000 2.406 603 I HN 1.072 nan 8.210 nan 0.000 0.686 604 V N -1.430 118.479 119.914 -0.009 0.000 0.689 604 V HA 0.486 4.606 4.120 -0.000 0.000 0.092 604 V C 1.101 177.180 176.094 -0.025 0.000 0.803 604 V CA 4.006 66.296 62.300 -0.017 0.000 3.103 604 V CB -2.451 29.480 31.823 0.180 0.000 0.203 604 V HN 3.579 nan 8.190 nan 0.000 0.118 614 G N -0.230 108.558 108.800 -0.019 0.000 2.289 614 G HA2 0.788 4.748 3.960 -0.000 0.000 0.315 614 G HA3 0.788 4.748 3.960 -0.000 0.000 0.315 614 G C -0.185 174.670 174.900 -0.075 0.000 1.587 614 G CA 0.671 45.730 45.100 -0.068 0.000 0.949 614 G HN 1.688 nan 8.290 nan 0.000 0.626 615 A N 1.042 123.803 122.820 -0.098 0.000 2.599 615 A HA 1.170 5.490 4.320 -0.000 0.000 0.257 615 A C 0.831 178.356 177.584 -0.098 0.000 1.641 615 A CA 1.268 53.255 52.037 -0.084 0.000 0.842 615 A CB 0.437 19.388 19.000 -0.082 0.000 1.599 615 A HN 2.509 nan 8.150 nan 0.000 0.585 616 K N 0.000 120.353 120.400 -0.078 0.000 2.780 616 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 616 K CA 0.000 56.245 56.287 -0.071 0.000 0.838 616 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 616 K HN 0.000 nan 8.250 nan 0.000 0.543