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 3fqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AAcRAAKLQD cTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASRLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.295 175.328 -0.056 0.000 0.993 1 H CA 0.000 56.026 56.048 -0.037 0.000 1.023 1 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 2 M N 0.734 120.326 119.600 -0.014 0.000 2.250 2 M HA 0.196 4.677 4.480 0.002 0.000 0.344 2 M C 1.618 177.816 176.300 -0.170 0.000 1.150 2 M CA 0.111 55.373 55.300 -0.062 0.000 1.147 2 M CB 1.250 33.827 32.600 -0.040 0.000 1.498 2 M HN 0.526 nan 8.290 nan 0.000 0.461 3 S N 2.022 117.545 115.700 -0.296 0.000 2.368 3 S HA -0.058 4.414 4.470 0.002 0.000 0.224 3 S C 0.133 174.324 174.600 -0.681 0.000 1.029 3 S CA 0.902 58.797 58.200 -0.508 0.000 0.988 3 S CB -0.204 62.603 63.200 -0.655 0.000 0.838 3 S HN 0.644 nan 8.310 nan 0.000 0.462 4 Y N 1.011 121.158 120.300 -0.254 0.000 2.553 4 Y HA 0.587 5.139 4.550 0.002 0.000 0.347 4 Y C 0.093 175.691 175.900 -0.503 0.000 1.019 4 Y CA -0.959 56.859 58.100 -0.469 0.000 1.032 4 Y CB 1.930 39.936 38.460 -0.757 0.000 1.284 4 Y HN 0.129 nan 8.280 nan 0.000 0.466 5 T N -2.349 111.944 114.554 -0.435 0.000 2.887 5 T HA 0.716 5.067 4.350 0.002 0.000 0.288 5 T C -1.331 173.062 174.700 -0.511 0.000 1.021 5 T CA -0.793 61.108 62.100 -0.332 0.000 1.000 5 T CB 1.219 70.014 68.868 -0.122 0.000 1.034 5 T HN 0.579 nan 8.240 nan 0.000 0.467 6 W N 0.683 122.036 121.300 0.089 0.000 2.844 6 W HA 0.470 5.131 4.660 0.002 0.000 0.340 6 W C 1.379 177.925 176.519 0.046 0.000 1.093 6 W CA -0.753 56.629 57.345 0.062 0.000 1.212 6 W CB 2.234 31.716 29.460 0.037 0.000 1.422 6 W HN 0.921 nan 8.180 nan 0.000 0.515 7 T N -2.308 112.426 114.554 0.300 0.000 3.035 7 T HA 0.299 4.651 4.350 0.002 0.000 0.259 7 T C 1.474 176.258 174.700 0.140 0.000 1.078 7 T CA 1.030 63.233 62.100 0.173 0.000 1.132 7 T CB 0.007 68.954 68.868 0.132 0.000 0.900 7 T HN 1.250 nan 8.240 nan 0.000 0.480 8 G N 1.315 110.204 108.800 0.147 0.000 2.218 8 G HA2 0.034 3.995 3.960 0.002 0.000 0.216 8 G HA3 0.034 3.995 3.960 0.002 0.000 0.216 8 G C 0.359 175.283 174.900 0.041 0.000 0.994 8 G CA -0.121 45.020 45.100 0.068 0.000 0.637 8 G HN 1.120 nan 8.290 nan 0.000 0.505 9 A N 0.820 123.679 122.820 0.064 0.000 2.498 9 A HA 0.616 4.937 4.320 0.002 0.000 0.239 9 A C 0.819 178.414 177.584 0.018 0.000 1.068 9 A CA 0.266 52.329 52.037 0.043 0.000 0.766 9 A CB 0.186 19.221 19.000 0.058 0.000 1.003 9 A HN 0.892 nan 8.150 nan 0.000 0.497 10 L N 1.870 123.091 121.223 -0.003 0.000 2.436 10 L HA 0.229 4.570 4.340 0.002 0.000 0.265 10 L C 0.129 176.987 176.870 -0.020 0.000 1.168 10 L CA -0.203 54.619 54.840 -0.030 0.000 0.815 10 L CB 0.660 42.704 42.059 -0.024 0.000 1.109 10 L HN 0.562 nan 8.230 nan 0.000 0.462 11 I N 1.751 122.294 120.570 -0.045 0.000 2.347 11 I HA 0.069 4.241 4.170 0.002 0.000 0.294 11 I C 0.601 176.715 176.117 -0.006 0.000 1.090 11 I CA -0.131 61.157 61.300 -0.020 0.000 1.314 11 I CB 0.491 38.465 38.000 -0.043 0.000 1.423 11 I HN 0.642 nan 8.210 nan 0.000 0.503 12 T N 4.894 119.453 114.554 0.009 0.000 2.918 12 T HA 0.548 4.899 4.350 0.002 0.000 0.283 12 T C -2.342 172.374 174.700 0.027 0.000 1.001 12 T CA -1.857 60.252 62.100 0.014 0.000 1.041 12 T CB 1.573 70.449 68.868 0.013 0.000 1.028 12 T HN 0.250 nan 8.240 nan 0.000 0.511 13 P HA 0.350 nan 4.420 nan 0.000 0.278 13 P C 0.198 177.521 177.300 0.040 0.000 1.266 13 P CA -0.756 62.367 63.100 0.039 0.000 0.807 13 P CB 0.814 32.537 31.700 0.038 0.000 1.094 14 C N 0.019 119.347 119.300 0.047 0.000 2.504 14 C HA 0.468 4.929 4.460 0.002 0.000 0.279 14 C C 1.332 176.343 174.990 0.035 0.000 1.358 14 C CA 1.227 60.271 59.018 0.043 0.000 1.747 14 C CB -0.766 27.005 27.740 0.052 0.000 2.037 14 C HN 0.716 nan 8.230 nan 0.000 0.503 15 A N -0.747 122.096 122.820 0.038 0.000 2.535 15 A HA 0.760 5.081 4.320 0.002 0.000 0.296 15 A C -0.891 176.720 177.584 0.044 0.000 1.248 15 A CA 0.171 52.231 52.037 0.037 0.000 0.686 15 A CB -0.227 18.796 19.000 0.038 0.000 1.315 15 A HN 0.504 nan 8.150 nan 0.000 0.460 16 A N -0.001 122.847 122.820 0.047 0.000 2.511 16 A HA 0.511 4.832 4.320 0.002 0.000 0.242 16 A C -0.099 177.529 177.584 0.073 0.000 1.069 16 A CA 0.377 52.447 52.037 0.055 0.000 0.763 16 A CB -0.362 18.669 19.000 0.052 0.000 1.001 16 A HN 0.584 nan 8.150 nan 0.000 0.498 17 E N 1.591 121.840 120.200 0.082 0.000 2.187 17 E HA 0.337 4.688 4.350 0.002 0.000 0.268 17 E C -1.065 175.620 176.600 0.142 0.000 0.896 17 E CA -0.430 56.034 56.400 0.107 0.000 0.766 17 E CB 1.771 31.523 29.700 0.086 0.000 1.142 17 E HN 0.747 nan 8.360 nan 0.000 0.408 18 E N 1.112 121.444 120.200 0.220 0.000 2.197 18 E HA 0.117 4.468 4.350 0.002 0.000 0.281 18 E C 0.258 177.090 176.600 0.387 0.000 0.995 18 E CA -0.178 56.392 56.400 0.284 0.000 0.808 18 E CB 1.275 31.172 29.700 0.328 0.000 1.093 18 E HN 0.533 nan 8.360 nan 0.000 0.394 19 S N 2.953 118.839 115.700 0.310 0.000 2.441 19 S HA 0.042 4.513 4.470 0.002 0.000 0.224 19 S C 0.572 175.439 174.600 0.444 0.000 1.043 19 S CA 0.087 58.487 58.200 0.334 0.000 0.948 19 S CB 0.141 63.473 63.200 0.221 0.000 0.810 19 S HN 0.253 nan 8.310 nan 0.000 0.504 20 K N 1.298 121.890 120.400 0.320 0.000 2.144 20 K HA 0.407 4.729 4.320 0.002 0.000 0.270 20 K C -0.878 175.767 176.600 0.075 0.000 1.005 20 K CA -0.830 55.596 56.287 0.232 0.000 0.932 20 K CB 0.929 33.496 32.500 0.112 0.000 1.021 20 K HN 0.108 nan 8.250 nan 0.000 0.462 21 L N 4.523 125.780 121.223 0.056 0.000 2.615 21 L HA 0.066 4.408 4.340 0.002 0.000 0.271 21 L C -2.327 174.276 176.870 -0.445 0.000 1.183 21 L CA -1.085 53.595 54.840 -0.267 0.000 0.933 21 L CB -0.259 41.801 42.059 0.002 0.000 1.199 21 L HN 0.413 nan 8.230 nan 0.000 0.487 22 P HA 0.168 nan 4.420 nan 0.000 0.268 22 P C -0.933 176.128 177.300 -0.398 0.000 1.204 22 P CA 0.001 62.791 63.100 -0.517 0.000 0.768 22 P CB 0.469 31.799 31.700 -0.616 0.000 0.842 23 I N 3.332 123.724 120.570 -0.296 0.000 2.441 23 I HA 0.371 4.542 4.170 0.002 0.000 0.295 23 I C 0.605 176.610 176.117 -0.187 0.000 0.994 23 I CA -0.626 60.505 61.300 -0.281 0.000 1.144 23 I CB 1.327 39.158 38.000 -0.282 0.000 1.314 23 I HN 0.476 nan 8.210 nan 0.000 0.445 24 N N 4.276 122.882 118.700 -0.157 0.000 3.379 24 N HA 0.440 5.182 4.740 0.002 0.000 0.350 24 N C 0.404 175.869 175.510 -0.074 0.000 1.553 24 N CA -0.377 52.611 53.050 -0.104 0.000 0.712 24 N CB 0.505 38.931 38.487 -0.101 0.000 1.880 24 N HN 0.373 nan 8.380 nan 0.000 0.648 25 A N -0.609 122.179 122.820 -0.053 0.000 2.121 25 A HA 0.156 4.477 4.320 0.002 0.000 0.218 25 A C 1.745 179.312 177.584 -0.029 0.000 1.154 25 A CA 0.779 52.794 52.037 -0.036 0.000 0.679 25 A CB -0.894 18.087 19.000 -0.031 0.000 0.795 25 A HN 0.527 nan 8.150 nan 0.000 0.458 26 L N -1.332 119.872 121.223 -0.032 0.000 2.554 26 L HA 0.038 4.379 4.340 0.002 0.000 0.225 26 L C 2.423 179.313 176.870 0.032 0.000 1.104 26 L CA 0.377 55.215 54.840 -0.004 0.000 0.866 26 L CB -0.062 41.981 42.059 -0.027 0.000 1.047 26 L HN 0.233 nan 8.230 nan 0.000 0.468 27 S N 0.644 116.334 115.700 -0.016 0.000 2.348 27 S HA -0.143 4.328 4.470 0.002 0.000 0.221 27 S C 1.645 176.267 174.600 0.036 0.000 1.033 27 S CA 1.523 59.703 58.200 -0.034 0.000 1.010 27 S CB -0.213 62.884 63.200 -0.172 0.000 0.891 27 S HN 0.457 nan 8.310 nan 0.000 0.442 28 N N 1.391 120.128 118.700 0.062 0.000 2.459 28 N HA -0.018 4.724 4.740 0.002 0.000 0.181 28 N C 1.816 177.347 175.510 0.034 0.000 1.046 28 N CA 1.005 54.112 53.050 0.096 0.000 0.904 28 N CB -0.441 38.098 38.487 0.086 0.000 0.964 28 N HN 0.550 nan 8.380 nan 0.000 0.444 29 S N -0.360 115.356 115.700 0.027 0.000 2.423 29 S HA -0.045 4.427 4.470 0.002 0.000 0.231 29 S C 1.730 176.349 174.600 0.031 0.000 1.014 29 S CA 0.472 58.670 58.200 -0.002 0.000 0.965 29 S CB -0.158 63.059 63.200 0.027 0.000 0.785 29 S HN 0.204 nan 8.310 nan 0.000 0.495 30 L N 0.002 121.261 121.223 0.060 0.000 2.269 30 L HA 0.600 4.941 4.340 0.002 0.000 0.200 30 L C 0.161 177.088 176.870 0.095 0.000 1.069 30 L CA 0.891 55.762 54.840 0.052 0.000 0.804 30 L CB 0.135 42.023 42.059 -0.286 0.000 0.987 30 L HN 0.530 nan 8.230 nan 0.000 0.468 31 L N -0.939 120.326 121.223 0.070 0.000 2.614 31 L HA 0.351 4.692 4.340 0.002 0.000 0.264 31 L C 0.184 177.124 176.870 0.116 0.000 0.940 31 L CA -0.318 54.566 54.840 0.073 0.000 0.903 31 L CB 1.401 43.520 42.059 0.100 0.000 1.306 31 L HN 0.008 nan 8.230 nan 0.000 0.410 32 R N 1.338 121.781 120.500 -0.096 0.000 2.225 32 R HA 0.192 4.534 4.340 0.002 0.000 0.194 32 R C -0.117 175.891 176.300 -0.486 0.000 0.957 32 R CA 0.096 56.034 56.100 -0.271 0.000 1.042 32 R CB 0.235 30.359 30.300 -0.295 0.000 1.004 32 R HN 0.634 nan 8.270 nan 0.000 0.509 33 H N 0.739 119.720 119.070 -0.148 0.000 2.923 33 H HA 0.110 4.667 4.556 0.002 0.000 0.251 33 H C 0.371 175.697 175.328 -0.003 0.000 1.741 33 H CA -0.264 55.712 56.048 -0.119 0.000 1.387 33 H CB 0.051 29.798 29.762 -0.026 0.000 1.740 33 H HN 0.315 nan 8.280 nan 0.000 0.544 34 H N 0.395 119.553 119.070 0.147 0.000 2.462 34 H HA -0.087 4.470 4.556 0.002 0.000 0.292 34 H C 1.385 176.790 175.328 0.128 0.000 1.049 34 H CA 0.217 56.330 56.048 0.109 0.000 1.334 34 H CB 0.388 30.188 29.762 0.062 0.000 1.404 34 H HN 0.489 nan 8.280 nan 0.000 0.544 35 N N 0.468 119.291 118.700 0.205 0.000 2.512 35 N HA -0.064 4.677 4.740 0.002 0.000 0.183 35 N C 1.406 177.019 175.510 0.173 0.000 1.073 35 N CA 0.743 53.890 53.050 0.162 0.000 0.911 35 N CB 0.050 38.594 38.487 0.095 0.000 0.964 35 N HN 0.488 nan 8.380 nan 0.000 0.447 36 M N -0.169 119.545 119.600 0.189 0.000 2.419 36 M HA 0.031 4.512 4.480 0.002 0.000 0.264 36 M C 0.173 176.638 176.300 0.275 0.000 1.082 36 M CA 0.547 55.967 55.300 0.201 0.000 1.119 36 M CB 0.334 33.039 32.600 0.176 0.000 1.398 36 M HN -0.229 nan 8.290 nan 0.000 0.453 37 V N 1.127 121.211 119.914 0.284 0.000 2.481 37 V HA 0.281 4.402 4.120 0.002 0.000 0.286 37 V C -0.724 175.614 176.094 0.406 0.000 1.042 37 V CA -0.664 61.813 62.300 0.295 0.000 0.928 37 V CB 0.700 32.682 31.823 0.265 0.000 0.986 37 V HN 0.325 nan 8.190 nan 0.000 0.462 38 Y N 2.410 122.865 120.300 0.260 0.000 2.597 38 Y HA 0.900 5.452 4.550 0.002 0.000 0.340 38 Y C -0.494 175.491 175.900 0.141 0.000 1.097 38 Y CA -1.438 56.821 58.100 0.266 0.000 1.037 38 Y CB 1.582 40.157 38.460 0.191 0.000 1.305 38 Y HN 0.688 nan 8.280 nan 0.000 0.463 39 A N 1.716 124.627 122.820 0.152 0.000 2.330 39 A HA 0.638 4.960 4.320 0.002 0.000 0.327 39 A C -0.065 177.602 177.584 0.138 0.000 1.155 39 A CA -0.375 51.542 52.037 -0.201 0.000 0.803 39 A CB 0.390 19.028 19.000 -0.603 0.000 1.208 39 A HN 1.100 nan 8.150 nan 0.000 0.477 40 T N 0.421 115.048 114.554 0.122 0.000 2.930 40 T HA 0.517 4.868 4.350 0.002 0.000 0.306 40 T C 0.406 175.171 174.700 0.108 0.000 1.045 40 T CA 0.468 62.697 62.100 0.214 0.000 1.134 40 T CB 0.484 69.498 68.868 0.244 0.000 0.961 40 T HN 1.385 nan 8.240 nan 0.000 0.545 41 T N -1.387 113.233 114.554 0.110 0.000 2.887 41 T HA 0.489 4.840 4.350 0.002 0.000 0.292 41 T C 1.422 176.156 174.700 0.057 0.000 1.087 41 T CA -0.295 61.850 62.100 0.076 0.000 1.009 41 T CB 1.314 70.233 68.868 0.084 0.000 1.203 41 T HN 0.722 nan 8.240 nan 0.000 0.518 42 S N 0.088 115.814 115.700 0.043 0.000 2.440 42 S HA -0.165 4.306 4.470 0.002 0.000 0.238 42 S C 1.904 176.509 174.600 0.008 0.000 1.010 42 S CA 0.756 58.970 58.200 0.023 0.000 0.972 42 S CB -0.703 62.510 63.200 0.022 0.000 0.774 42 S HN 0.744 nan 8.310 nan 0.000 0.501 43 R N 1.539 122.050 120.500 0.019 0.000 2.139 43 R HA -0.109 4.232 4.340 0.002 0.000 0.243 43 R C 2.284 178.582 176.300 -0.005 0.000 1.145 43 R CA 1.720 57.825 56.100 0.009 0.000 0.976 43 R CB -0.369 29.945 30.300 0.023 0.000 0.866 43 R HN 0.723 nan 8.270 nan 0.000 0.449 44 S N -1.447 114.256 115.700 0.005 0.000 2.556 44 S HA 0.204 4.675 4.470 0.002 0.000 0.216 44 S C 1.769 176.352 174.600 -0.028 0.000 0.970 44 S CA 0.200 58.396 58.200 -0.006 0.000 0.912 44 S CB 0.875 64.086 63.200 0.019 0.000 0.790 44 S HN 0.321 nan 8.310 nan 0.000 0.504 45 A N 2.130 124.927 122.820 -0.039 0.000 1.940 45 A HA 0.143 4.464 4.320 0.002 0.000 0.219 45 A C 2.289 179.782 177.584 -0.152 0.000 1.176 45 A CA 1.588 53.578 52.037 -0.078 0.000 0.631 45 A CB -1.708 17.247 19.000 -0.075 0.000 0.814 45 A HN 0.651 nan 8.150 nan 0.000 0.446 46 G N -0.297 108.414 108.800 -0.147 0.000 2.442 46 G HA2 -0.177 3.784 3.960 0.002 0.000 0.219 46 G HA3 -0.177 3.784 3.960 0.002 0.000 0.219 46 G C 1.458 176.259 174.900 -0.165 0.000 1.141 46 G CA 1.276 46.262 45.100 -0.189 0.000 0.763 46 G HN 0.490 nan 8.290 nan 0.000 0.554 47 L N 0.590 121.752 121.223 -0.102 0.000 2.072 47 L HA 0.163 4.505 4.340 0.002 0.000 0.205 47 L C 2.692 179.526 176.870 -0.060 0.000 1.079 47 L CA 1.892 56.691 54.840 -0.068 0.000 0.752 47 L CB -0.615 41.419 42.059 -0.042 0.000 0.906 47 L HN 0.208 nan 8.230 nan 0.000 0.436 48 R N -0.263 120.199 120.500 -0.063 0.000 2.096 48 R HA -0.162 4.180 4.340 0.002 0.000 0.235 48 R C 2.224 178.485 176.300 -0.064 0.000 1.127 48 R CA 1.757 57.836 56.100 -0.035 0.000 0.968 48 R CB -0.527 29.761 30.300 -0.021 0.000 0.861 48 R HN 0.564 nan 8.270 nan 0.000 0.440 49 Q N -0.053 119.621 119.800 -0.209 0.000 2.135 49 Q HA -0.183 4.159 4.340 0.002 0.000 0.204 49 Q C 1.903 177.836 176.000 -0.112 0.000 0.981 49 Q CA 2.107 57.689 55.803 -0.368 0.000 0.856 49 Q CB -0.051 28.127 28.738 -0.934 0.000 0.902 49 Q HN 0.379 nan 8.270 nan 0.000 0.425 50 K N 0.506 120.860 120.400 -0.077 0.000 2.062 50 K HA -0.091 4.231 4.320 0.002 0.000 0.205 50 K C 2.011 178.694 176.600 0.138 0.000 1.051 50 K CA 0.914 57.225 56.287 0.040 0.000 0.941 50 K CB 0.007 32.510 32.500 0.006 0.000 0.719 50 K HN 0.054 nan 8.250 nan 0.000 0.440 51 K N 0.802 121.270 120.400 0.113 0.000 2.063 51 K HA -0.122 4.199 4.320 0.002 0.000 0.208 51 K C 1.969 178.768 176.600 0.332 0.000 1.048 51 K CA 1.699 58.086 56.287 0.167 0.000 0.928 51 K CB -0.146 32.419 32.500 0.110 0.000 0.713 51 K HN 0.138 nan 8.250 nan 0.000 0.442 52 V N -1.415 118.697 119.914 0.329 0.000 3.623 52 V HA 0.054 4.176 4.120 0.002 0.000 0.271 52 V C 0.277 176.625 176.094 0.423 0.000 1.248 52 V CA 0.298 62.863 62.300 0.442 0.000 1.156 52 V CB -0.041 31.982 31.823 0.334 0.000 0.870 52 V HN -0.032 nan 8.190 nan 0.000 0.453 53 T N 4.065 118.893 114.554 0.457 0.000 2.788 53 T HA 0.744 5.096 4.350 0.002 0.000 0.296 53 T C -0.810 174.116 174.700 0.376 0.000 1.009 53 T CA -0.089 62.233 62.100 0.371 0.000 0.949 53 T CB 0.435 69.605 68.868 0.504 0.000 0.946 53 T HN 0.622 nan 8.240 nan 0.000 0.453 54 F N -0.190 119.869 119.950 0.181 0.000 2.741 54 F HA 0.633 5.162 4.527 0.002 0.000 0.311 54 F C -1.119 174.731 175.800 0.084 0.000 1.149 54 F CA -1.600 56.470 58.000 0.116 0.000 0.930 54 F CB 0.663 39.720 39.000 0.096 0.000 1.312 54 F HN 0.173 nan 8.300 nan 0.000 0.450 55 D N 0.963 121.541 120.400 0.296 0.000 2.350 55 D HA 0.432 5.074 4.640 0.002 0.000 0.249 55 D C -0.804 175.636 176.300 0.234 0.000 1.119 55 D CA 0.060 54.172 54.000 0.186 0.000 0.886 55 D CB 0.856 41.751 40.800 0.159 0.000 1.195 55 D HN 0.550 nan 8.370 nan 0.000 0.437 56 R N 2.353 122.934 120.500 0.135 0.000 2.393 56 R HA 0.616 4.958 4.340 0.002 0.000 0.310 56 R C -0.923 175.382 176.300 0.009 0.000 0.968 56 R CA -0.658 55.503 56.100 0.102 0.000 0.867 56 R CB 1.041 31.365 30.300 0.041 0.000 1.124 56 R HN 0.297 nan 8.270 nan 0.000 0.450 57 L N 1.643 122.858 121.223 -0.013 0.000 2.362 57 L HA 0.517 4.858 4.340 0.002 0.000 0.271 57 L C -0.514 176.306 176.870 -0.083 0.000 1.002 57 L CA -0.305 54.483 54.840 -0.087 0.000 0.818 57 L CB 2.016 44.044 42.059 -0.052 0.000 1.298 57 L HN 0.491 nan 8.230 nan 0.000 0.420 58 Q N 1.378 121.104 119.800 -0.124 0.000 2.285 58 Q HA 0.692 5.034 4.340 0.002 0.000 0.269 58 Q C -1.752 174.183 176.000 -0.109 0.000 1.030 58 Q CA -0.507 55.233 55.803 -0.106 0.000 0.788 58 Q CB 2.801 31.462 28.738 -0.128 0.000 1.266 58 Q HN 0.424 nan 8.270 nan 0.000 0.438 59 V N 5.262 125.127 119.914 -0.082 0.000 2.349 59 V HA 0.401 4.522 4.120 0.002 0.000 0.284 59 V C -0.562 175.508 176.094 -0.039 0.000 1.014 59 V CA -0.530 61.727 62.300 -0.072 0.000 0.826 59 V CB 1.197 32.976 31.823 -0.073 0.000 1.009 59 V HN 0.668 nan 8.190 nan 0.000 0.431 60 L N 5.684 126.854 121.223 -0.088 0.000 2.282 60 L HA 0.612 4.953 4.340 0.002 0.000 0.288 60 L C -0.042 176.836 176.870 0.014 0.000 1.033 60 L CA -0.470 54.287 54.840 -0.139 0.000 0.807 60 L CB 1.568 43.394 42.059 -0.389 0.000 1.209 60 L HN 0.699 nan 8.230 nan 0.000 0.423 61 D N 0.519 121.005 120.400 0.144 0.000 2.616 61 D HA 0.139 4.780 4.640 0.002 0.000 0.260 61 D C 0.247 176.614 176.300 0.112 0.000 1.158 61 D CA -0.589 53.477 54.000 0.111 0.000 1.085 61 D CB 0.818 41.684 40.800 0.109 0.000 1.222 61 D HN 0.300 nan 8.370 nan 0.000 0.626 62 D N -1.285 119.111 120.400 -0.006 0.000 2.144 62 D HA -0.135 4.506 4.640 0.002 0.000 0.200 62 D C 1.767 178.063 176.300 -0.007 0.000 0.978 62 D CA 1.005 54.978 54.000 -0.044 0.000 0.833 62 D CB -0.064 40.654 40.800 -0.138 0.000 0.961 62 D HN 0.401 nan 8.370 nan 0.000 0.470 63 H N -0.032 119.098 119.070 0.101 0.000 2.319 63 H HA -0.171 4.386 4.556 0.002 0.000 0.299 63 H C 2.034 177.394 175.328 0.052 0.000 1.092 63 H CA 1.012 57.110 56.048 0.083 0.000 1.302 63 H CB -0.810 29.026 29.762 0.123 0.000 1.373 63 H HN 0.308 nan 8.280 nan 0.000 0.497 64 Y N 1.938 122.279 120.300 0.068 0.000 2.053 64 Y HA -0.274 4.277 4.550 0.003 0.000 0.277 64 Y C 2.736 178.587 175.900 -0.082 0.000 1.159 64 Y CA 1.909 59.926 58.100 -0.138 0.000 1.125 64 Y CB -0.146 38.158 38.460 -0.259 0.000 0.969 64 Y HN -0.021 nan 8.280 nan 0.000 0.492 65 R N -0.053 120.488 120.500 0.068 0.000 2.115 65 R HA -0.136 4.205 4.340 0.002 0.000 0.230 65 R C 1.787 178.049 176.300 -0.062 0.000 1.111 65 R CA 1.254 57.340 56.100 -0.023 0.000 0.976 65 R CB -0.297 30.041 30.300 0.064 0.000 0.870 65 R HN 0.431 nan 8.270 nan 0.000 0.445 66 D N 0.205 120.594 120.400 -0.019 0.000 2.097 66 D HA -0.123 4.518 4.640 0.002 0.000 0.195 66 D C 1.956 178.234 176.300 -0.038 0.000 0.989 66 D CA 1.118 55.113 54.000 -0.009 0.000 0.827 66 D CB -0.153 40.672 40.800 0.042 0.000 0.966 66 D HN -0.008 nan 8.370 nan 0.000 0.456 67 V N 1.123 120.995 119.914 -0.070 0.000 2.358 67 V HA -0.193 3.928 4.120 0.002 0.000 0.246 67 V C 2.456 178.478 176.094 -0.119 0.000 1.047 67 V CA 0.930 63.177 62.300 -0.088 0.000 1.035 67 V CB -0.396 31.350 31.823 -0.129 0.000 0.658 67 V HN 0.127 nan 8.190 nan 0.000 0.452 68 L N 0.449 121.533 121.223 -0.230 0.000 2.083 68 L HA -0.172 4.170 4.340 0.002 0.000 0.209 68 L C 2.386 179.184 176.870 -0.119 0.000 1.083 68 L CA 2.126 56.830 54.840 -0.226 0.000 0.752 68 L CB -0.785 41.058 42.059 -0.361 0.000 0.899 68 L HN 0.247 nan 8.230 nan 0.000 0.433 69 K N -0.494 119.853 120.400 -0.088 0.000 2.057 69 K HA -0.213 4.108 4.320 0.002 0.000 0.207 69 K C 1.938 178.518 176.600 -0.034 0.000 1.049 69 K CA 1.902 58.159 56.287 -0.050 0.000 0.931 69 K CB -0.088 32.393 32.500 -0.032 0.000 0.714 69 K HN 0.506 nan 8.250 nan 0.000 0.440 70 E N 0.192 120.378 120.200 -0.024 0.000 2.077 70 E HA -0.199 4.152 4.350 0.002 0.000 0.193 70 E C 2.111 178.708 176.600 -0.005 0.000 0.989 70 E CA 1.578 57.975 56.400 -0.005 0.000 0.800 70 E CB -0.093 29.616 29.700 0.015 0.000 0.746 70 E HN 0.335 nan 8.360 nan 0.000 0.452 71 M N 0.665 120.260 119.600 -0.009 0.000 2.108 71 M HA -0.202 4.279 4.480 0.002 0.000 0.261 71 M C 2.150 178.423 176.300 -0.044 0.000 1.066 71 M CA 1.552 56.840 55.300 -0.020 0.000 1.107 71 M CB -0.201 32.386 32.600 -0.021 0.000 1.356 71 M HN -0.045 nan 8.290 nan 0.000 0.406 72 K N 0.160 120.531 120.400 -0.048 0.000 2.147 72 K HA -0.069 4.252 4.320 0.002 0.000 0.205 72 K C 2.074 178.657 176.600 -0.028 0.000 1.049 72 K CA 1.277 57.539 56.287 -0.042 0.000 0.936 72 K CB -0.225 32.249 32.500 -0.044 0.000 0.722 72 K HN 0.304 nan 8.250 nan 0.000 0.446 73 A N 1.813 124.619 122.820 -0.023 0.000 1.933 73 A HA -0.193 4.129 4.320 0.002 0.000 0.218 73 A C 1.824 179.398 177.584 -0.016 0.000 1.175 73 A CA 1.495 53.523 52.037 -0.015 0.000 0.628 73 A CB -0.202 18.792 19.000 -0.009 0.000 0.814 73 A HN 0.186 nan 8.150 nan 0.000 0.444 74 K N -0.416 119.971 120.400 -0.022 0.000 2.116 74 K HA 0.106 4.427 4.320 0.002 0.000 0.203 74 K C 2.274 178.853 176.600 -0.035 0.000 1.052 74 K CA 0.818 57.087 56.287 -0.029 0.000 0.952 74 K CB -0.270 32.207 32.500 -0.040 0.000 0.729 74 K HN 0.402 nan 8.250 nan 0.000 0.446 75 A N 1.332 124.129 122.820 -0.037 0.000 1.940 75 A HA -0.170 4.151 4.320 0.002 0.000 0.219 75 A C 2.091 179.668 177.584 -0.012 0.000 1.176 75 A CA 1.833 53.853 52.037 -0.028 0.000 0.631 75 A CB -0.539 18.447 19.000 -0.025 0.000 0.814 75 A HN 0.171 nan 8.150 nan 0.000 0.446 76 S N -0.516 115.177 115.700 -0.011 0.000 2.507 76 S HA -0.094 4.378 4.470 0.002 0.000 0.235 76 S C 1.891 176.489 174.600 -0.004 0.000 0.988 76 S CA 1.552 59.750 58.200 -0.004 0.000 0.944 76 S CB -0.463 62.735 63.200 -0.004 0.000 0.762 76 S HN 0.915 nan 8.310 nan 0.000 0.526 77 T N -0.928 113.620 114.554 -0.010 0.000 3.081 77 T HA 0.196 4.547 4.350 0.002 0.000 0.250 77 T C 0.458 175.152 174.700 -0.010 0.000 1.100 77 T CA -0.139 61.956 62.100 -0.009 0.000 1.038 77 T CB -0.254 68.607 68.868 -0.012 0.000 0.962 77 T HN 0.029 nan 8.240 nan 0.000 0.516 78 V N 2.156 122.062 119.914 -0.012 0.000 2.488 78 V HA 0.375 4.496 4.120 0.002 0.000 0.277 78 V C 0.162 176.256 176.094 -0.001 0.000 1.046 78 V CA -0.880 61.412 62.300 -0.013 0.000 0.986 78 V CB 1.010 32.821 31.823 -0.020 0.000 0.989 78 V HN 0.382 nan 8.190 nan 0.000 0.475 79 K N 3.737 124.136 120.400 -0.001 0.000 2.235 79 K HA 0.753 5.075 4.320 0.002 0.000 0.266 79 K C -0.547 176.057 176.600 0.006 0.000 0.980 79 K CA -0.402 55.889 56.287 0.007 0.000 0.849 79 K CB 1.412 33.916 32.500 0.008 0.000 1.098 79 K HN 0.844 nan 8.250 nan 0.000 0.445 80 A N 4.134 126.962 122.820 0.013 0.000 2.365 80 A HA 0.444 4.765 4.320 0.002 0.000 0.318 80 A C -1.173 176.428 177.584 0.028 0.000 1.091 80 A CA -0.949 51.097 52.037 0.015 0.000 0.763 80 A CB 0.931 19.936 19.000 0.007 0.000 1.248 80 A HN 0.853 nan 8.150 nan 0.000 0.442 81 K N 1.662 122.082 120.400 0.032 0.000 2.098 81 K HA 0.664 4.986 4.320 0.002 0.000 0.258 81 K C -0.974 175.655 176.600 0.048 0.000 0.973 81 K CA -0.725 55.584 56.287 0.038 0.000 0.898 81 K CB 1.040 33.558 32.500 0.030 0.000 1.057 81 K HN 0.364 nan 8.250 nan 0.000 0.447 82 L N 2.687 123.939 121.223 0.047 0.000 2.416 82 L HA 0.169 4.510 4.340 0.002 0.000 0.272 82 L C -0.617 176.247 176.870 -0.011 0.000 1.161 82 L CA -0.278 54.584 54.840 0.037 0.000 0.845 82 L CB 0.458 42.546 42.059 0.049 0.000 1.119 82 L HN 0.613 nan 8.230 nan 0.000 0.464 83 L N 3.428 124.628 121.223 -0.039 0.000 2.371 83 L HA 0.327 4.669 4.340 0.002 0.000 0.272 83 L C 0.624 177.395 176.870 -0.165 0.000 1.124 83 L CA 0.382 55.175 54.840 -0.080 0.000 0.816 83 L CB 1.168 43.181 42.059 -0.076 0.000 1.129 83 L HN 0.852 nan 8.230 nan 0.000 0.448 84 S N 1.943 117.558 115.700 -0.140 0.000 2.589 84 S HA 0.149 4.620 4.470 0.002 0.000 0.265 84 S C 1.344 175.814 174.600 -0.217 0.000 1.342 84 S CA -0.582 57.518 58.200 -0.166 0.000 1.005 84 S CB 0.713 63.849 63.200 -0.106 0.000 0.909 84 S HN 0.350 nan 8.310 nan 0.000 0.555 85 V N 1.806 121.575 119.914 -0.242 0.000 2.332 85 V HA -0.176 3.945 4.120 0.002 0.000 0.248 85 V C 2.539 178.511 176.094 -0.205 0.000 1.055 85 V CA 2.424 64.553 62.300 -0.284 0.000 1.038 85 V CB -1.387 30.206 31.823 -0.383 0.000 0.651 85 V HN 0.877 nan 8.190 nan 0.000 0.450 86 E N -0.016 120.093 120.200 -0.152 0.000 2.107 86 E HA -0.147 4.204 4.350 0.002 0.000 0.191 86 E C 2.164 178.691 176.600 -0.123 0.000 0.982 86 E CA 0.972 57.299 56.400 -0.121 0.000 0.809 86 E CB -0.257 29.391 29.700 -0.087 0.000 0.756 86 E HN 0.660 nan 8.360 nan 0.000 0.459 87 E N 0.616 120.741 120.200 -0.126 0.000 2.058 87 E HA -0.208 4.143 4.350 0.002 0.000 0.194 87 E C 2.064 178.551 176.600 -0.189 0.000 0.997 87 E CA 1.149 57.467 56.400 -0.137 0.000 0.801 87 E CB -0.193 29.436 29.700 -0.119 0.000 0.746 87 E HN 0.295 nan 8.360 nan 0.000 0.450 88 A N 0.590 123.290 122.820 -0.199 0.000 1.902 88 A HA -0.193 4.129 4.320 0.002 0.000 0.217 88 A C 2.399 179.867 177.584 -0.193 0.000 1.181 88 A CA 1.183 53.088 52.037 -0.219 0.000 0.623 88 A CB -0.820 18.062 19.000 -0.196 0.000 0.818 88 A HN 0.377 nan 8.150 nan 0.000 0.443 89 C N -0.236 118.966 119.300 -0.164 0.000 2.425 89 C HA -0.039 4.422 4.460 0.002 0.000 0.277 89 C C 2.430 177.340 174.990 -0.134 0.000 1.280 89 C CA 1.171 60.108 59.018 -0.135 0.000 1.744 89 C CB -0.698 26.968 27.740 -0.124 0.000 1.989 89 C HN 0.471 nan 8.230 nan 0.000 0.491 90 K N 0.730 121.050 120.400 -0.133 0.000 2.459 90 K HA 0.169 4.490 4.320 0.002 0.000 0.193 90 K C 1.332 177.861 176.600 -0.117 0.000 1.030 90 K CA 0.575 56.799 56.287 -0.106 0.000 1.026 90 K CB -0.280 32.173 32.500 -0.079 0.000 0.809 90 K HN 0.525 nan 8.250 nan 0.000 0.504 91 L N 0.963 122.062 121.223 -0.206 0.000 2.591 91 L HA 0.038 4.379 4.340 0.002 0.000 0.228 91 L C 0.235 176.966 176.870 -0.233 0.000 1.133 91 L CA 0.191 54.850 54.840 -0.301 0.000 0.880 91 L CB 0.042 41.793 42.059 -0.514 0.000 1.033 91 L HN -0.111 nan 8.230 nan 0.000 0.450 92 T N 1.638 116.085 114.554 -0.179 0.000 2.771 92 T HA 0.255 4.606 4.350 0.002 0.000 0.291 92 T C -2.356 172.194 174.700 -0.250 0.000 0.954 92 T CA -1.253 60.742 62.100 -0.175 0.000 1.045 92 T CB 1.209 69.993 68.868 -0.140 0.000 0.917 92 T HN -0.156 nan 8.240 nan 0.000 0.484 93 P HA 0.137 nan 4.420 nan 0.000 0.268 93 P C -1.925 175.088 177.300 -0.478 0.000 1.204 93 P CA -1.367 61.488 63.100 -0.409 0.000 0.768 93 P CB 0.161 31.753 31.700 -0.181 0.000 0.842 94 P HA -0.173 nan 4.420 nan 0.000 0.217 94 P C 0.347 177.258 177.300 -0.647 0.000 1.148 94 P CA 1.771 64.478 63.100 -0.654 0.000 0.828 94 P CB -0.234 31.003 31.700 -0.773 0.000 0.783 95 H N -2.542 116.415 119.070 -0.188 0.000 2.487 95 H HA 0.284 4.841 4.556 0.002 0.000 0.290 95 H C 0.523 175.776 175.328 -0.126 0.000 1.081 95 H CA -0.369 55.604 56.048 -0.126 0.000 1.116 95 H CB -0.145 29.560 29.762 -0.096 0.000 1.560 95 H HN -0.025 nan 8.280 nan 0.000 0.548 96 S N 1.363 117.002 115.700 -0.101 0.000 2.558 96 S HA 0.235 4.706 4.470 0.002 0.000 0.287 96 S C 0.764 175.311 174.600 -0.089 0.000 1.321 96 S CA -0.446 57.688 58.200 -0.110 0.000 1.048 96 S CB 0.151 63.277 63.200 -0.124 0.000 0.844 96 S HN 0.533 nan 8.310 nan 0.000 0.512 97 A N 4.744 127.495 122.820 -0.115 0.000 2.520 97 A HA 0.267 4.588 4.320 0.002 0.000 0.245 97 A C 0.530 178.088 177.584 -0.042 0.000 1.072 97 A CA -0.272 51.723 52.037 -0.070 0.000 0.761 97 A CB -0.167 18.783 19.000 -0.082 0.000 1.004 97 A HN 0.862 nan 8.150 nan 0.000 0.499 98 K N 2.387 122.756 120.400 -0.051 0.000 2.319 98 K HA 0.301 4.623 4.320 0.002 0.000 0.265 98 K C 0.409 176.916 176.600 -0.155 0.000 1.000 98 K CA 0.024 56.243 56.287 -0.113 0.000 0.943 98 K CB 0.382 32.819 32.500 -0.106 0.000 0.950 98 K HN 0.440 nan 8.250 nan 0.000 0.485 99 S N 0.494 115.985 115.700 -0.349 0.000 2.573 99 S HA 0.015 4.487 4.470 0.002 0.000 0.277 99 S C 0.556 174.976 174.600 -0.300 0.000 1.346 99 S CA -0.388 57.585 58.200 -0.379 0.000 1.034 99 S CB 0.570 63.186 63.200 -0.974 0.000 0.879 99 S HN 0.656 nan 8.310 nan 0.000 0.528 100 K N 2.379 122.598 120.400 -0.301 0.000 2.362 100 K HA 0.098 4.419 4.320 0.002 0.000 0.200 100 K C 0.283 176.476 176.600 -0.678 0.000 1.046 100 K CA 1.102 57.070 56.287 -0.532 0.000 0.952 100 K CB -0.111 31.933 32.500 -0.759 0.000 0.753 100 K HN 0.597 nan 8.250 nan 0.000 0.466 101 F N -0.310 119.493 119.950 -0.246 0.000 2.750 101 F HA 0.308 4.836 4.527 0.002 0.000 0.297 101 F C 0.963 176.685 175.800 -0.130 0.000 1.138 101 F CA -0.338 57.525 58.000 -0.228 0.000 1.346 101 F CB 0.639 39.369 39.000 -0.450 0.000 0.965 101 F HN 0.060 nan 8.300 nan 0.000 0.514 102 G N 0.383 109.152 108.800 -0.052 0.000 2.140 102 G HA2 -0.252 3.709 3.960 0.002 0.000 0.211 102 G HA3 -0.252 3.709 3.960 0.002 0.000 0.211 102 G C -0.384 174.612 174.900 0.159 0.000 1.013 102 G CA -0.010 45.117 45.100 0.045 0.000 0.705 102 G HN 0.544 nan 8.290 nan 0.000 0.508 103 Y N -2.698 117.595 120.300 -0.013 0.000 2.670 103 Y HA 0.803 5.355 4.550 0.002 0.000 0.334 103 Y C 0.435 176.332 175.900 -0.005 0.000 1.185 103 Y CA -0.982 57.113 58.100 -0.008 0.000 1.053 103 Y CB 0.587 39.047 38.460 -0.000 0.000 1.298 103 Y HN 0.689 nan 8.280 nan 0.000 0.459 104 G N -0.365 108.478 108.800 0.073 0.000 3.211 104 G HA2 0.534 4.496 3.960 0.002 0.000 0.262 104 G HA3 0.534 4.496 3.960 0.002 0.000 0.262 104 G C 0.110 175.039 174.900 0.048 0.000 1.352 104 G CA -0.740 44.349 45.100 -0.019 0.000 1.004 104 G HN 1.155 nan 8.290 nan 0.000 0.559 105 A N -0.523 122.279 122.820 -0.030 0.000 1.930 105 A HA 0.041 4.362 4.320 0.002 0.000 0.217 105 A C 2.126 179.660 177.584 -0.083 0.000 1.175 105 A CA 1.800 53.799 52.037 -0.063 0.000 0.627 105 A CB -0.341 18.576 19.000 -0.138 0.000 0.815 105 A HN 0.540 nan 8.150 nan 0.000 0.443 106 K N -0.305 120.042 120.400 -0.089 0.000 2.155 106 K HA -0.094 4.227 4.320 0.002 0.000 0.203 106 K C 1.320 177.893 176.600 -0.046 0.000 1.052 106 K CA 1.155 57.383 56.287 -0.097 0.000 0.948 106 K CB -0.200 32.238 32.500 -0.104 0.000 0.728 106 K HN 0.412 nan 8.250 nan 0.000 0.448 107 D N 0.973 121.377 120.400 0.007 0.000 2.092 107 D HA -0.159 4.482 4.640 0.002 0.000 0.193 107 D C 2.054 178.355 176.300 0.000 0.000 0.994 107 D CA 1.097 55.113 54.000 0.028 0.000 0.828 107 D CB -0.526 40.343 40.800 0.115 0.000 0.963 107 D HN -0.088 nan 8.370 nan 0.000 0.450 108 V N 1.238 121.178 119.914 0.042 0.000 2.282 108 V HA -0.278 3.843 4.120 0.002 0.000 0.249 108 V C 2.483 178.540 176.094 -0.061 0.000 1.057 108 V CA 1.871 64.168 62.300 -0.004 0.000 1.032 108 V CB -0.439 31.414 31.823 0.049 0.000 0.645 108 V HN 0.169 nan 8.190 nan 0.000 0.447 109 R N 0.149 120.602 120.500 -0.077 0.000 2.148 109 R HA -0.042 4.299 4.340 0.002 0.000 0.223 109 R C 1.792 178.044 176.300 -0.079 0.000 1.088 109 R CA 1.115 57.156 56.100 -0.099 0.000 0.985 109 R CB -0.309 29.907 30.300 -0.141 0.000 0.880 109 R HN 0.534 nan 8.270 nan 0.000 0.451 110 N N 0.960 119.620 118.700 -0.067 0.000 2.461 110 N HA 0.047 4.789 4.740 0.002 0.000 0.188 110 N C 0.238 175.716 175.510 -0.054 0.000 1.134 110 N CA 0.372 53.389 53.050 -0.055 0.000 0.878 110 N CB 0.255 38.715 38.487 -0.045 0.000 0.972 110 N HN 0.139 nan 8.380 nan 0.000 0.456 111 L N 0.565 121.748 121.223 -0.066 0.000 3.717 111 L HA -0.212 4.130 4.340 0.002 0.000 0.411 111 L C 0.251 177.080 176.870 -0.068 0.000 1.233 111 L CA -0.059 54.737 54.840 -0.074 0.000 0.917 111 L CB -2.719 39.301 42.059 -0.065 0.000 1.902 111 L HN 0.142 nan 8.230 nan 0.000 0.894 112 S N -0.489 115.170 115.700 -0.068 0.000 2.560 112 S HA 0.262 4.733 4.470 0.002 0.000 0.284 112 S C 1.514 176.064 174.600 -0.084 0.000 1.327 112 S CA 0.026 58.189 58.200 -0.061 0.000 1.055 112 S CB 1.681 64.854 63.200 -0.045 0.000 0.868 112 S HN 0.470 nan 8.310 nan 0.000 0.506 113 S N 3.373 119.038 115.700 -0.059 0.000 2.382 113 S HA -0.157 4.314 4.470 0.002 0.000 0.228 113 S C 1.711 176.265 174.600 -0.076 0.000 1.027 113 S CA 1.014 59.183 58.200 -0.052 0.000 0.991 113 S CB -0.564 62.621 63.200 -0.026 0.000 0.823 113 S HN 0.858 nan 8.310 nan 0.000 0.469 114 K N 1.852 122.201 120.400 -0.085 0.000 2.026 114 K HA -0.063 4.258 4.320 0.002 0.000 0.208 114 K C 2.374 178.794 176.600 -0.300 0.000 1.048 114 K CA 1.224 57.446 56.287 -0.109 0.000 0.929 114 K CB -0.635 31.837 32.500 -0.047 0.000 0.713 114 K HN 0.410 nan 8.250 nan 0.000 0.439 115 A N 0.700 123.252 122.820 -0.448 0.000 1.851 115 A HA -0.141 4.180 4.320 0.002 0.000 0.216 115 A C 2.279 179.569 177.584 -0.491 0.000 1.195 115 A CA 1.883 53.410 52.037 -0.851 0.000 0.622 115 A CB -0.851 17.864 19.000 -0.475 0.000 0.831 115 A HN 0.186 nan 8.150 nan 0.000 0.444 116 V N 0.960 120.709 119.914 -0.274 0.000 2.343 116 V HA -0.260 3.861 4.120 0.002 0.000 0.247 116 V C 2.321 178.336 176.094 -0.131 0.000 1.051 116 V CA 2.167 64.335 62.300 -0.220 0.000 1.036 116 V CB -1.067 30.681 31.823 -0.126 0.000 0.654 116 V HN 0.553 nan 8.190 nan 0.000 0.451 117 N N -0.510 118.166 118.700 -0.039 0.000 2.104 117 N HA -0.198 4.543 4.740 0.002 0.000 0.190 117 N C 1.864 177.393 175.510 0.032 0.000 1.024 117 N CA 1.678 54.757 53.050 0.048 0.000 0.853 117 N CB -0.603 37.901 38.487 0.029 0.000 1.008 117 N HN 0.638 nan 8.380 nan 0.000 0.424 118 H N 0.532 119.521 119.070 -0.135 0.000 2.357 118 H HA 0.045 4.602 4.556 0.002 0.000 0.301 118 H C 2.036 177.324 175.328 -0.065 0.000 1.082 118 H CA 1.014 57.005 56.048 -0.095 0.000 1.342 118 H CB 0.038 29.755 29.762 -0.076 0.000 1.389 118 H HN 0.133 nan 8.280 nan 0.000 0.511 119 I N 0.140 120.605 120.570 -0.176 0.000 2.226 119 I HA -0.293 3.878 4.170 0.002 0.000 0.245 119 I C 2.269 178.288 176.117 -0.164 0.000 1.100 119 I CA 1.423 62.604 61.300 -0.200 0.000 1.374 119 I CB -0.398 37.460 38.000 -0.237 0.000 1.057 119 I HN 0.337 nan 8.210 nan 0.000 0.413 120 H N -0.169 118.859 119.070 -0.071 0.000 2.387 120 H HA -0.154 4.404 4.556 0.002 0.000 0.299 120 H C 2.551 177.888 175.328 0.016 0.000 1.090 120 H CA 1.682 57.724 56.048 -0.009 0.000 1.332 120 H CB 0.014 29.759 29.762 -0.028 0.000 1.386 120 H HN 0.376 nan 8.280 nan 0.000 0.516 121 S N 0.126 115.848 115.700 0.036 0.000 2.383 121 S HA -0.121 4.350 4.470 0.002 0.000 0.227 121 S C 2.247 176.783 174.600 -0.106 0.000 1.026 121 S CA 1.141 59.316 58.200 -0.042 0.000 0.981 121 S CB -0.667 62.484 63.200 -0.081 0.000 0.818 121 S HN 0.161 nan 8.310 nan 0.000 0.472 122 V N 0.790 120.579 119.914 -0.208 0.000 2.343 122 V HA -0.124 3.997 4.120 0.002 0.000 0.247 122 V C 2.246 178.341 176.094 0.001 0.000 1.051 122 V CA 1.809 64.009 62.300 -0.167 0.000 1.036 122 V CB -1.119 30.580 31.823 -0.207 0.000 0.654 122 V HN 0.708 nan 8.190 nan 0.000 0.451 123 W N 1.407 122.640 121.300 -0.111 0.000 2.379 123 W HA -0.202 4.459 4.660 0.002 0.000 0.307 123 W C 2.539 179.033 176.519 -0.041 0.000 1.200 123 W CA 2.164 59.475 57.345 -0.057 0.000 1.297 123 W CB -0.124 29.321 29.460 -0.026 0.000 1.140 123 W HN 0.231 nan 8.180 nan 0.000 0.507 124 K N 0.641 121.096 120.400 0.091 0.000 2.063 124 K HA -0.289 4.032 4.320 0.002 0.000 0.208 124 K C 1.708 178.247 176.600 -0.103 0.000 1.048 124 K CA 2.363 58.640 56.287 -0.016 0.000 0.928 124 K CB -0.605 31.918 32.500 0.039 0.000 0.713 124 K HN 0.060 nan 8.250 nan 0.000 0.442 125 D N 0.035 120.381 120.400 -0.091 0.000 2.144 125 D HA -0.123 4.518 4.640 0.002 0.000 0.200 125 D C 1.976 178.189 176.300 -0.144 0.000 0.978 125 D CA 0.831 54.770 54.000 -0.102 0.000 0.833 125 D CB 0.096 40.842 40.800 -0.090 0.000 0.961 125 D HN 0.216 nan 8.370 nan 0.000 0.470 126 L N 0.002 121.105 121.223 -0.200 0.000 2.083 126 L HA -0.125 4.216 4.340 0.002 0.000 0.209 126 L C 2.388 179.078 176.870 -0.300 0.000 1.083 126 L CA 0.657 55.341 54.840 -0.259 0.000 0.752 126 L CB -0.307 41.545 42.059 -0.345 0.000 0.899 126 L HN 0.227 nan 8.230 nan 0.000 0.433 127 L N -0.877 120.126 121.223 -0.366 0.000 2.217 127 L HA -0.158 4.184 4.340 0.002 0.000 0.211 127 L C 2.201 178.967 176.870 -0.173 0.000 1.107 127 L CA 1.156 55.816 54.840 -0.300 0.000 0.783 127 L CB -0.320 41.552 42.059 -0.312 0.000 0.919 127 L HN 0.321 nan 8.230 nan 0.000 0.442 128 E N -1.170 118.945 120.200 -0.141 0.000 2.276 128 E HA -0.044 4.307 4.350 0.002 0.000 0.193 128 E C 0.171 176.725 176.600 -0.078 0.000 0.983 128 E CA 0.115 56.460 56.400 -0.092 0.000 0.861 128 E CB 0.511 30.167 29.700 -0.072 0.000 0.817 128 E HN 0.152 nan 8.360 nan 0.000 0.485 129 D N 0.260 120.607 120.400 -0.088 0.000 2.505 129 D HA 0.047 4.688 4.640 0.002 0.000 0.250 129 D C -0.043 176.210 176.300 -0.079 0.000 1.164 129 D CA -0.250 53.708 54.000 -0.070 0.000 0.870 129 D CB 1.449 42.213 40.800 -0.060 0.000 1.160 129 D HN -0.037 nan 8.370 nan 0.000 0.549 130 T N 0.292 114.807 114.554 -0.065 0.000 3.176 130 T HA 0.219 4.571 4.350 0.002 0.000 0.263 130 T C 1.039 175.713 174.700 -0.045 0.000 1.021 130 T CA -0.041 62.020 62.100 -0.064 0.000 0.905 130 T CB 0.201 69.034 68.868 -0.058 0.000 1.057 130 T HN 0.133 nan 8.240 nan 0.000 0.558 131 V N 0.158 120.050 119.914 -0.037 0.000 2.996 131 V HA 0.187 4.308 4.120 0.002 0.000 0.235 131 V C 1.081 177.167 176.094 -0.014 0.000 1.205 131 V CA 0.255 62.542 62.300 -0.021 0.000 1.225 131 V CB -0.300 31.513 31.823 -0.017 0.000 0.995 131 V HN 0.425 nan 8.190 nan 0.000 0.484 132 T N 4.245 118.789 114.554 -0.017 0.000 2.765 132 T HA 0.161 4.513 4.350 0.002 0.000 0.284 132 T C -2.407 172.293 174.700 0.000 0.000 0.946 132 T CA -0.443 61.655 62.100 -0.003 0.000 1.185 132 T CB 0.423 69.287 68.868 -0.006 0.000 0.887 132 T HN 0.196 nan 8.240 nan 0.000 0.532 133 P HA 0.100 nan 4.420 nan 0.000 0.265 133 P C -0.159 177.141 177.300 0.001 0.000 1.187 133 P CA 0.024 63.137 63.100 0.022 0.000 0.766 133 P CB 0.376 32.131 31.700 0.092 0.000 0.820 134 I N 2.091 122.644 120.570 -0.029 0.000 2.385 134 I HA 0.173 4.345 4.170 0.002 0.000 0.294 134 I C 0.901 177.003 176.117 -0.026 0.000 0.988 134 I CA -0.565 60.723 61.300 -0.020 0.000 1.265 134 I CB 1.000 38.977 38.000 -0.039 0.000 1.388 134 I HN 0.323 nan 8.210 nan 0.000 0.480 135 D N 4.174 124.577 120.400 0.005 0.000 2.400 135 D HA 0.192 4.834 4.640 0.002 0.000 0.238 135 D C -0.410 175.863 176.300 -0.045 0.000 1.157 135 D CA 0.322 54.313 54.000 -0.014 0.000 0.889 135 D CB 0.826 41.638 40.800 0.020 0.000 1.199 135 D HN 0.622 nan 8.370 nan 0.000 0.436 136 T N -0.876 113.621 114.554 -0.095 0.000 2.903 136 T HA 0.543 4.894 4.350 0.002 0.000 0.299 136 T C -0.401 174.151 174.700 -0.246 0.000 1.093 136 T CA -1.012 60.991 62.100 -0.160 0.000 1.002 136 T CB 1.475 70.270 68.868 -0.123 0.000 1.127 136 T HN 0.218 nan 8.240 nan 0.000 0.488 137 T N 2.566 116.819 114.554 -0.502 0.000 2.806 137 T HA 0.540 4.891 4.350 0.002 0.000 0.290 137 T C -0.179 174.245 174.700 -0.459 0.000 0.966 137 T CA -0.547 61.222 62.100 -0.551 0.000 1.060 137 T CB 0.521 68.857 68.868 -0.885 0.000 0.927 137 T HN 0.699 nan 8.240 nan 0.000 0.485 138 I N 3.977 124.447 120.570 -0.167 0.000 2.377 138 I HA 0.585 4.756 4.170 0.002 0.000 0.293 138 I C -0.823 175.319 176.117 0.040 0.000 0.987 138 I CA -0.792 60.500 61.300 -0.014 0.000 1.185 138 I CB 0.628 38.675 38.000 0.078 0.000 1.341 138 I HN 0.566 nan 8.210 nan 0.000 0.455 139 M N 6.364 126.036 119.600 0.119 0.000 2.531 139 M HA 0.517 4.998 4.480 0.002 0.000 0.286 139 M C -0.684 175.685 176.300 0.115 0.000 1.232 139 M CA -0.737 54.643 55.300 0.133 0.000 0.877 139 M CB 2.202 34.932 32.600 0.218 0.000 1.726 139 M HN 0.591 nan 8.290 nan 0.000 0.463 140 A N 2.418 125.285 122.820 0.079 0.000 2.409 140 A HA 0.415 4.736 4.320 0.002 0.000 0.262 140 A C -0.319 177.308 177.584 0.071 0.000 1.113 140 A CA -0.255 51.821 52.037 0.065 0.000 0.790 140 A CB 0.238 19.264 19.000 0.044 0.000 1.046 140 A HN 0.761 nan 8.150 nan 0.000 0.496 141 K N 1.840 122.283 120.400 0.072 0.000 2.237 141 K HA 0.120 4.441 4.320 0.002 0.000 0.270 141 K C -0.631 175.984 176.600 0.024 0.000 1.015 141 K CA 0.025 56.342 56.287 0.050 0.000 0.949 141 K CB 0.618 33.153 32.500 0.059 0.000 0.976 141 K HN 0.775 nan 8.250 nan 0.000 0.472 142 N N 2.699 121.384 118.700 -0.025 0.000 2.546 142 N HA 0.111 4.852 4.740 0.002 0.000 0.238 142 N C -1.273 174.117 175.510 -0.199 0.000 0.984 142 N CA -0.325 52.672 53.050 -0.089 0.000 0.935 142 N CB 1.015 39.450 38.487 -0.087 0.000 1.122 142 N HN 0.388 nan 8.380 nan 0.000 0.510 143 E N 0.828 120.880 120.200 -0.245 0.000 2.343 143 E HA 0.472 4.823 4.350 0.002 0.000 0.270 143 E C -0.953 175.197 176.600 -0.751 0.000 0.895 143 E CA -1.013 55.105 56.400 -0.470 0.000 0.767 143 E CB 2.508 31.959 29.700 -0.414 0.000 1.248 143 E HN 0.062 nan 8.360 nan 0.000 0.440 144 V N 2.642 121.987 119.914 -0.948 0.000 2.472 144 V HA 0.498 4.619 4.120 0.002 0.000 0.290 144 V C -0.800 174.636 176.094 -1.096 0.000 1.037 144 V CA -0.363 61.396 62.300 -0.901 0.000 0.908 144 V CB 0.193 31.608 31.823 -0.680 0.000 0.985 144 V HN 0.517 nan 8.190 nan 0.000 0.454 145 F N 2.016 121.615 119.950 -0.585 0.000 2.706 145 F HA 0.660 5.188 4.527 0.002 0.000 0.328 145 F C 0.169 175.780 175.800 -0.315 0.000 1.123 145 F CA -0.759 56.986 58.000 -0.425 0.000 0.978 145 F CB 1.237 39.997 39.000 -0.401 0.000 1.404 145 F HN 0.547 nan 8.300 nan 0.000 0.497 146 C N 2.066 121.456 119.300 0.149 0.000 2.365 146 C HA 0.824 5.285 4.460 0.002 0.000 0.349 146 C C 0.025 175.213 174.990 0.330 0.000 1.191 146 C CA -0.660 58.480 59.018 0.205 0.000 2.114 146 C CB 0.387 28.205 27.740 0.131 0.000 2.367 146 C HN 0.712 nan 8.230 nan 0.000 0.530 147 V N 4.048 124.166 119.914 0.339 0.000 2.963 147 V HA 0.441 4.562 4.120 0.002 0.000 0.306 147 V C 0.017 176.187 176.094 0.127 0.000 1.077 147 V CA 0.073 62.522 62.300 0.247 0.000 1.124 147 V CB 0.292 32.199 31.823 0.139 0.000 0.987 147 V HN 1.314 nan 8.190 nan 0.000 0.487 155 K N 2.474 122.874 120.400 -0.001 0.000 2.295 155 K HA 0.277 4.598 4.320 0.002 0.000 0.270 155 K C -2.162 174.450 176.600 0.020 0.000 1.011 155 K CA -1.464 54.785 56.287 -0.064 0.000 0.953 155 K CB 0.313 32.632 32.500 -0.302 0.000 0.956 155 K HN 0.213 nan 8.250 nan 0.000 0.477 156 P HA 0.071 nan 4.420 nan 0.000 0.276 156 P C -1.061 176.283 177.300 0.073 0.000 1.252 156 P CA -0.604 62.517 63.100 0.034 0.000 0.802 156 P CB 0.564 32.268 31.700 0.006 0.000 1.035 157 A N 2.144 125.014 122.820 0.083 0.000 2.546 157 A HA 0.074 4.395 4.320 0.002 0.000 0.243 157 A C 0.573 178.209 177.584 0.085 0.000 1.063 157 A CA 0.045 52.142 52.037 0.099 0.000 0.757 157 A CB -0.462 18.581 19.000 0.072 0.000 0.991 157 A HN 0.408 nan 8.150 nan 0.000 0.503 158 R N 0.677 121.245 120.500 0.114 0.000 2.679 158 R HA 0.338 4.680 4.340 0.002 0.000 0.269 158 R C -0.937 175.424 176.300 0.102 0.000 1.076 158 R CA -0.535 55.632 56.100 0.112 0.000 1.160 158 R CB 0.256 30.639 30.300 0.137 0.000 1.054 158 R HN 0.494 nan 8.270 nan 0.000 0.507 159 L N 2.467 123.757 121.223 0.112 0.000 2.307 159 L HA 0.427 4.769 4.340 0.002 0.000 0.284 159 L C -0.427 176.538 176.870 0.158 0.000 1.023 159 L CA -0.583 54.327 54.840 0.116 0.000 0.810 159 L CB 1.342 43.456 42.059 0.091 0.000 1.231 159 L HN 0.472 nan 8.230 nan 0.000 0.423 160 I N 3.616 124.296 120.570 0.183 0.000 2.406 160 I HA 0.571 4.742 4.170 0.002 0.000 0.290 160 I C -0.926 175.372 176.117 0.302 0.000 0.999 160 I CA -0.295 61.153 61.300 0.245 0.000 1.124 160 I CB 1.654 39.797 38.000 0.238 0.000 1.289 160 I HN 0.230 nan 8.210 nan 0.000 0.441 161 V N 9.005 129.092 119.914 0.288 0.000 2.407 161 V HA 0.563 4.685 4.120 0.002 0.000 0.291 161 V C -0.755 175.501 176.094 0.270 0.000 1.018 161 V CA -0.484 61.932 62.300 0.192 0.000 0.842 161 V CB 0.942 32.860 31.823 0.160 0.000 0.996 161 V HN 0.580 nan 8.190 nan 0.000 0.426 162 F N 5.128 125.127 119.950 0.081 0.000 2.601 162 F HA 0.946 5.474 4.527 0.002 0.000 0.309 162 F C -3.045 172.796 175.800 0.069 0.000 1.089 162 F CA -2.803 55.245 58.000 0.080 0.000 0.940 162 F CB 1.725 40.766 39.000 0.069 0.000 1.273 162 F HN 0.285 nan 8.300 nan 0.000 0.450 163 P HA 0.190 nan 4.420 nan 0.000 0.279 163 P C -0.987 176.444 177.300 0.217 0.000 1.276 163 P CA -0.177 62.997 63.100 0.123 0.000 0.801 163 P CB 1.086 32.860 31.700 0.124 0.000 1.127 164 D N -0.863 119.646 120.400 0.182 0.000 2.419 164 D HA -0.063 4.578 4.640 0.002 0.000 0.236 164 D C 1.363 177.794 176.300 0.218 0.000 1.165 164 D CA -0.217 53.918 54.000 0.224 0.000 0.882 164 D CB 0.269 41.262 40.800 0.323 0.000 1.201 164 D HN 0.110 nan 8.370 nan 0.000 0.443 165 L N 3.338 124.666 121.223 0.175 0.000 2.021 165 L HA -0.056 4.286 4.340 0.002 0.000 0.215 165 L C 2.080 179.074 176.870 0.206 0.000 1.074 165 L CA 2.673 57.596 54.840 0.139 0.000 0.760 165 L CB -1.169 40.910 42.059 0.032 0.000 0.889 165 L HN 0.661 nan 8.230 nan 0.000 0.433 166 G N -1.237 107.754 108.800 0.317 0.000 2.440 166 G HA2 -0.227 3.734 3.960 0.002 0.000 0.218 166 G HA3 -0.227 3.734 3.960 0.002 0.000 0.218 166 G C 1.551 176.547 174.900 0.160 0.000 1.154 166 G CA 1.171 46.466 45.100 0.326 0.000 0.767 166 G HN 0.374 nan 8.290 nan 0.000 0.552 167 V N 0.723 120.731 119.914 0.156 0.000 2.343 167 V HA -0.178 3.943 4.120 0.002 0.000 0.247 167 V C 2.939 179.109 176.094 0.127 0.000 1.051 167 V CA 1.986 64.356 62.300 0.117 0.000 1.036 167 V CB -0.465 31.421 31.823 0.104 0.000 0.654 167 V HN 0.338 nan 8.190 nan 0.000 0.451 168 R N -0.286 120.296 120.500 0.136 0.000 2.081 168 R HA -0.122 4.219 4.340 0.002 0.000 0.235 168 R C 2.231 178.579 176.300 0.081 0.000 1.131 168 R CA 1.506 57.678 56.100 0.120 0.000 0.960 168 R CB -0.635 29.730 30.300 0.109 0.000 0.856 168 R HN 0.442 nan 8.270 nan 0.000 0.436 169 V N 0.522 120.473 119.914 0.061 0.000 2.343 169 V HA -0.301 3.820 4.120 0.002 0.000 0.247 169 V C 2.501 178.597 176.094 0.003 0.000 1.051 169 V CA 1.610 63.911 62.300 0.003 0.000 1.036 169 V CB -0.551 31.262 31.823 -0.017 0.000 0.654 169 V HN 0.442 nan 8.190 nan 0.000 0.451 170 C N -0.194 119.151 119.300 0.076 0.000 2.440 170 C HA -0.117 4.344 4.460 0.002 0.000 0.278 170 C C 2.666 177.808 174.990 0.253 0.000 1.295 170 C CA 0.693 59.829 59.018 0.198 0.000 1.738 170 C CB -0.992 26.958 27.740 0.350 0.000 1.987 170 C HN 0.616 nan 8.230 nan 0.000 0.492 171 E N 1.006 121.321 120.200 0.192 0.000 2.058 171 E HA -0.233 4.119 4.350 0.002 0.000 0.194 171 E C 2.155 178.860 176.600 0.176 0.000 0.997 171 E CA 1.259 57.786 56.400 0.211 0.000 0.801 171 E CB -0.151 29.683 29.700 0.223 0.000 0.746 171 E HN 0.629 nan 8.360 nan 0.000 0.450 172 K N 0.361 120.826 120.400 0.109 0.000 2.032 172 K HA -0.163 4.158 4.320 0.002 0.000 0.209 172 K C 2.217 178.851 176.600 0.056 0.000 1.048 172 K CA 1.629 57.960 56.287 0.073 0.000 0.927 172 K CB -0.174 32.286 32.500 -0.066 0.000 0.712 172 K HN 0.110 nan 8.250 nan 0.000 0.441 173 M N 0.195 119.778 119.600 -0.028 0.000 2.082 173 M HA -0.226 4.255 4.480 0.002 0.000 0.258 173 M C 2.398 178.710 176.300 0.020 0.000 1.069 173 M CA 1.955 57.168 55.300 -0.145 0.000 1.102 173 M CB -0.351 31.937 32.600 -0.520 0.000 1.336 173 M HN 0.263 nan 8.290 nan 0.000 0.404 174 A N -0.873 122.079 122.820 0.220 0.000 1.975 174 A HA 0.090 4.411 4.320 0.002 0.000 0.215 174 A C 1.847 179.525 177.584 0.156 0.000 1.170 174 A CA 1.076 53.300 52.037 0.311 0.000 0.656 174 A CB -0.105 19.131 19.000 0.394 0.000 0.821 174 A HN 0.495 nan 8.150 nan 0.000 0.449 175 L N -3.437 117.860 121.223 0.123 0.000 3.128 175 L HA 0.194 4.536 4.340 0.002 0.000 0.277 175 L C 1.838 178.728 176.870 0.033 0.000 1.171 175 L CA 0.051 54.904 54.840 0.022 0.000 1.008 175 L CB 0.074 42.123 42.059 -0.018 0.000 1.442 175 L HN 0.427 nan 8.230 nan 0.000 0.584 176 Y N 1.512 121.812 120.300 -0.001 0.000 2.128 176 Y HA -0.346 4.206 4.550 0.002 0.000 0.284 176 Y C 2.170 178.086 175.900 0.026 0.000 1.154 176 Y CA 2.380 60.488 58.100 0.013 0.000 1.149 176 Y CB 0.086 38.536 38.460 -0.017 0.000 0.976 176 Y HN 0.236 nan 8.280 nan 0.000 0.505 177 D N -0.921 119.500 120.400 0.036 0.000 2.144 177 D HA -0.151 4.490 4.640 0.002 0.000 0.200 177 D C 2.165 178.407 176.300 -0.098 0.000 0.978 177 D CA 1.292 55.272 54.000 -0.032 0.000 0.833 177 D CB -0.142 40.687 40.800 0.048 0.000 0.961 177 D HN 0.252 nan 8.370 nan 0.000 0.470 178 V N 0.472 120.330 119.914 -0.093 0.000 2.237 178 V HA -0.228 3.893 4.120 0.002 0.000 0.245 178 V C 2.690 178.678 176.094 -0.176 0.000 1.046 178 V CA 1.828 64.051 62.300 -0.128 0.000 1.007 178 V CB -0.749 30.964 31.823 -0.183 0.000 0.638 178 V HN 0.345 nan 8.190 nan 0.000 0.445 179 V N -2.352 117.435 119.914 -0.213 0.000 2.913 179 V HA -0.107 4.014 4.120 0.002 0.000 0.260 179 V C 2.024 177.992 176.094 -0.210 0.000 1.098 179 V CA 2.143 64.324 62.300 -0.199 0.000 1.121 179 V CB -0.416 31.319 31.823 -0.147 0.000 0.714 179 V HN 0.456 nan 8.190 nan 0.000 0.487 180 S N 0.914 116.472 115.700 -0.237 0.000 2.458 180 S HA -0.026 4.446 4.470 0.002 0.000 0.223 180 S C 1.935 176.450 174.600 -0.141 0.000 1.019 180 S CA 1.395 59.475 58.200 -0.200 0.000 0.937 180 S CB 0.044 63.049 63.200 -0.326 0.000 0.788 180 S HN 0.948 nan 8.310 nan 0.000 0.511 181 T N -0.729 113.739 114.554 -0.144 0.000 2.999 181 T HA 0.283 4.634 4.350 0.002 0.000 0.247 181 T C 1.689 176.299 174.700 -0.151 0.000 1.012 181 T CA -0.086 61.945 62.100 -0.115 0.000 1.048 181 T CB -0.477 68.348 68.868 -0.071 0.000 1.020 181 T HN 0.200 nan 8.240 nan 0.000 0.478 182 L N 2.099 123.227 121.223 -0.159 0.000 2.027 182 L HA 0.154 4.495 4.340 0.002 0.000 0.206 182 L C -0.858 175.857 176.870 -0.258 0.000 1.074 182 L CA 1.337 56.087 54.840 -0.150 0.000 0.745 182 L CB -0.685 41.335 42.059 -0.066 0.000 0.898 182 L HN 0.143 nan 8.230 nan 0.000 0.433 183 P HA -0.201 nan 4.420 nan 0.000 0.217 183 P C 1.319 178.168 177.300 -0.751 0.000 1.150 183 P CA 1.176 63.850 63.100 -0.710 0.000 0.832 183 P CB -0.182 30.767 31.700 -1.252 0.000 0.787 184 Q N 0.151 119.580 119.800 -0.619 0.000 2.119 184 Q HA -0.089 4.252 4.340 0.002 0.000 0.201 184 Q C 1.990 177.869 176.000 -0.201 0.000 0.972 184 Q CA 1.424 57.053 55.803 -0.290 0.000 0.847 184 Q CB -0.721 27.935 28.738 -0.136 0.000 0.903 184 Q HN 0.070 nan 8.270 nan 0.000 0.433 185 V N 0.170 119.971 119.914 -0.188 0.000 2.358 185 V HA -0.211 3.911 4.120 0.002 0.000 0.246 185 V C 2.518 178.528 176.094 -0.141 0.000 1.047 185 V CA 1.491 63.713 62.300 -0.128 0.000 1.035 185 V CB -0.492 31.271 31.823 -0.099 0.000 0.658 185 V HN 0.131 nan 8.190 nan 0.000 0.452 186 V N -0.846 118.951 119.914 -0.195 0.000 2.453 186 V HA -0.148 3.973 4.120 0.002 0.000 0.247 186 V C 2.007 177.929 176.094 -0.288 0.000 1.048 186 V CA 2.005 64.183 62.300 -0.203 0.000 1.049 186 V CB -0.386 31.308 31.823 -0.215 0.000 0.672 186 V HN 0.475 nan 8.190 nan 0.000 0.457 187 M N -1.424 117.949 119.600 -0.378 0.000 2.367 187 M HA 0.384 4.866 4.480 0.002 0.000 0.256 187 M C 1.432 177.618 176.300 -0.190 0.000 1.091 187 M CA 0.753 55.746 55.300 -0.511 0.000 1.049 187 M CB 0.718 32.905 32.600 -0.689 0.000 1.406 187 M HN 0.445 nan 8.290 nan 0.000 0.498 188 G N 1.719 110.440 108.800 -0.131 0.000 2.583 188 G HA2 -0.384 3.577 3.960 0.002 0.000 0.292 188 G HA3 -0.384 3.577 3.960 0.002 0.000 0.292 188 G C 0.794 175.656 174.900 -0.064 0.000 1.203 188 G CA 0.768 45.832 45.100 -0.059 0.000 0.987 188 G HN 0.514 nan 8.290 nan 0.000 0.554 189 S N -0.488 115.195 115.700 -0.028 0.000 2.474 189 S HA 0.080 4.552 4.470 0.002 0.000 0.235 189 S C 2.212 176.669 174.600 -0.238 0.000 0.997 189 S CA 1.906 60.035 58.200 -0.118 0.000 0.949 189 S CB -0.110 63.100 63.200 0.017 0.000 0.766 189 S HN 1.088 nan 8.310 nan 0.000 0.517 190 S N 0.311 115.992 115.700 -0.032 0.000 2.481 190 S HA 0.068 4.539 4.470 0.002 0.000 0.231 190 S C 0.312 174.892 174.600 -0.033 0.000 0.996 190 S CA 0.066 58.294 58.200 0.047 0.000 0.942 190 S CB -0.461 62.882 63.200 0.239 0.000 0.768 190 S HN 0.711 nan 8.310 nan 0.000 0.520 191 Y N 3.169 123.318 120.300 -0.253 0.000 2.584 191 Y HA 0.449 5.000 4.550 0.002 0.000 0.351 191 Y C 1.243 176.889 175.900 -0.424 0.000 1.030 191 Y CA -1.330 56.589 58.100 -0.300 0.000 1.332 191 Y CB -0.033 38.256 38.460 -0.285 0.000 1.148 191 Y HN 0.045 nan 8.280 nan 0.000 0.528 192 G N 4.476 112.789 108.800 -0.813 0.000 2.421 192 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 192 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 192 G C 1.122 175.450 174.900 -0.953 0.000 1.143 192 G CA 0.181 44.831 45.100 -0.750 0.000 0.784 192 G HN 0.650 nan 8.290 nan 0.000 0.541 193 F N 1.710 120.971 119.950 -1.148 0.000 2.494 193 F HA -0.050 4.478 4.527 0.002 0.000 0.298 193 F C 2.903 178.398 175.800 -0.508 0.000 1.106 193 F CA 1.075 58.545 58.000 -0.883 0.000 1.452 193 F CB -0.244 38.307 39.000 -0.747 0.000 1.085 193 F HN 0.389 nan 8.300 nan 0.000 0.569 194 Q N -0.530 118.954 119.800 -0.527 0.000 2.369 194 Q HA -0.135 4.206 4.340 0.002 0.000 0.206 194 Q C -0.392 175.462 176.000 -0.243 0.000 0.963 194 Q CA 0.920 56.542 55.803 -0.301 0.000 0.894 194 Q CB -0.434 28.055 28.738 -0.415 0.000 0.965 194 Q HN 0.303 nan 8.270 nan 0.000 0.475 195 Y N 1.950 122.170 120.300 -0.132 0.000 2.334 195 Y HA 0.283 4.834 4.550 0.002 0.000 0.328 195 Y C 0.692 176.380 175.900 -0.352 0.000 1.130 195 Y CA -1.239 56.761 58.100 -0.166 0.000 1.163 195 Y CB 1.323 39.648 38.460 -0.226 0.000 1.207 195 Y HN 0.101 nan 8.280 nan 0.000 0.471 196 S N 2.411 118.009 115.700 -0.170 0.000 2.589 196 S HA 0.149 4.620 4.470 0.002 0.000 0.265 196 S C -1.971 172.446 174.600 -0.306 0.000 1.342 196 S CA -0.957 56.927 58.200 -0.527 0.000 1.005 196 S CB 1.049 64.230 63.200 -0.031 0.000 0.909 196 S HN 0.458 nan 8.310 nan 0.000 0.555 197 P HA 0.028 nan 4.420 nan 0.000 0.218 197 P C 1.638 178.874 177.300 -0.107 0.000 1.148 197 P CA 1.603 64.597 63.100 -0.177 0.000 0.822 197 P CB -0.487 31.133 31.700 -0.134 0.000 0.784 198 G N -0.153 108.567 108.800 -0.133 0.000 2.404 198 G HA2 -0.252 3.710 3.960 0.002 0.000 0.215 198 G HA3 -0.252 3.710 3.960 0.002 0.000 0.215 198 G C 1.541 176.416 174.900 -0.042 0.000 1.174 198 G CA 0.476 45.553 45.100 -0.038 0.000 0.780 198 G HN 0.281 nan 8.290 nan 0.000 0.537 199 Q N -0.395 119.376 119.800 -0.048 0.000 2.170 199 Q HA -0.071 4.271 4.340 0.002 0.000 0.203 199 Q C 2.568 178.420 176.000 -0.246 0.000 0.976 199 Q CA 1.173 56.940 55.803 -0.061 0.000 0.858 199 Q CB -0.142 28.642 28.738 0.078 0.000 0.907 199 Q HN 0.491 nan 8.270 nan 0.000 0.433 200 R N 0.342 120.709 120.500 -0.222 0.000 2.075 200 R HA -0.119 4.222 4.340 0.002 0.000 0.232 200 R C 2.040 178.231 176.300 -0.182 0.000 1.126 200 R CA 1.202 57.121 56.100 -0.301 0.000 0.963 200 R CB -0.051 30.160 30.300 -0.150 0.000 0.858 200 R HN 0.090 nan 8.270 nan 0.000 0.435 201 V N 1.462 121.310 119.914 -0.110 0.000 2.343 201 V HA -0.221 3.901 4.120 0.002 0.000 0.247 201 V C 2.384 178.407 176.094 -0.118 0.000 1.051 201 V CA 2.174 64.422 62.300 -0.087 0.000 1.036 201 V CB -0.669 31.149 31.823 -0.007 0.000 0.654 201 V HN 0.484 nan 8.190 nan 0.000 0.451 202 E N -0.205 119.941 120.200 -0.090 0.000 2.070 202 E HA -0.298 4.053 4.350 0.002 0.000 0.197 202 E C 2.108 178.640 176.600 -0.114 0.000 1.004 202 E CA 1.959 58.308 56.400 -0.084 0.000 0.805 202 E CB -0.204 29.471 29.700 -0.042 0.000 0.744 202 E HN 0.585 nan 8.360 nan 0.000 0.451 203 F N 0.994 120.760 119.950 -0.307 0.000 2.146 203 F HA -0.101 4.427 4.527 0.002 0.000 0.298 203 F C 1.976 177.645 175.800 -0.219 0.000 1.096 203 F CA 1.072 58.880 58.000 -0.321 0.000 1.275 203 F CB -0.170 38.460 39.000 -0.617 0.000 1.008 203 F HN -0.013 nan 8.300 nan 0.000 0.480 204 L N -0.632 120.444 121.223 -0.245 0.000 2.046 204 L HA -0.220 4.121 4.340 0.002 0.000 0.208 204 L C 2.337 179.051 176.870 -0.260 0.000 1.077 204 L CA 1.131 55.814 54.840 -0.263 0.000 0.747 204 L CB -0.726 41.234 42.059 -0.166 0.000 0.896 204 L HN 0.020 nan 8.230 nan 0.000 0.432 205 V N -0.329 119.418 119.914 -0.278 0.000 2.379 205 V HA -0.210 3.912 4.120 0.002 0.000 0.245 205 V C 2.119 178.099 176.094 -0.191 0.000 1.044 205 V CA 1.576 63.697 62.300 -0.298 0.000 1.036 205 V CB -0.655 30.860 31.823 -0.514 0.000 0.664 205 V HN 0.453 nan 8.190 nan 0.000 0.453 206 N N 0.214 118.782 118.700 -0.220 0.000 2.166 206 N HA -0.124 4.617 4.740 0.002 0.000 0.186 206 N C 1.897 177.274 175.510 -0.221 0.000 1.019 206 N CA 1.848 54.787 53.050 -0.186 0.000 0.856 206 N CB -0.511 37.878 38.487 -0.164 0.000 0.993 206 N HN 0.443 nan 8.380 nan 0.000 0.426 207 T N 0.074 114.412 114.554 -0.359 0.000 2.857 207 T HA -0.100 4.251 4.350 0.002 0.000 0.266 207 T C 1.485 176.084 174.700 -0.169 0.000 1.048 207 T CA 0.409 62.293 62.100 -0.359 0.000 1.139 207 T CB -0.121 68.380 68.868 -0.612 0.000 0.874 207 T HN 0.418 nan 8.240 nan 0.000 0.455 208 W N 2.319 123.449 121.300 -0.283 0.000 2.358 208 W HA -0.078 4.583 4.660 0.003 0.000 0.303 208 W C 1.705 178.130 176.519 -0.156 0.000 1.208 208 W CA 1.109 58.332 57.345 -0.203 0.000 1.274 208 W CB -0.134 29.202 29.460 -0.207 0.000 1.138 208 W HN 0.239 nan 8.180 nan 0.000 0.515 209 K N 0.379 120.774 120.400 -0.009 0.000 2.217 209 K HA -0.136 4.186 4.320 0.002 0.000 0.202 209 K C 2.201 178.730 176.600 -0.119 0.000 1.051 209 K CA 1.618 57.868 56.287 -0.062 0.000 0.952 209 K CB -0.324 32.159 32.500 -0.030 0.000 0.736 209 K HN 0.046 nan 8.250 nan 0.000 0.453 210 S N 0.615 116.231 115.700 -0.139 0.000 2.469 210 S HA -0.050 4.421 4.470 0.002 0.000 0.238 210 S C 0.550 175.064 174.600 -0.143 0.000 0.998 210 S CA 0.582 58.705 58.200 -0.128 0.000 0.957 210 S CB -0.046 63.076 63.200 -0.129 0.000 0.764 210 S HN -0.031 nan 8.310 nan 0.000 0.514 211 K N 1.554 121.829 120.400 -0.209 0.000 2.110 211 K HA 0.400 4.721 4.320 0.002 0.000 0.263 211 K C 0.676 177.160 176.600 -0.193 0.000 0.975 211 K CA -0.618 55.538 56.287 -0.219 0.000 0.895 211 K CB 0.965 33.272 32.500 -0.322 0.000 1.060 211 K HN 0.064 nan 8.250 nan 0.000 0.448 212 K N 1.283 121.597 120.400 -0.142 0.000 1.984 212 K HA -0.099 4.222 4.320 0.002 0.000 0.209 212 K C -0.031 176.495 176.600 -0.124 0.000 1.046 212 K CA 1.383 57.605 56.287 -0.109 0.000 0.934 212 K CB 0.011 32.465 32.500 -0.076 0.000 0.717 212 K HN 0.541 nan 8.250 nan 0.000 0.438 213 N N 1.536 120.154 118.700 -0.136 0.000 2.776 213 N HA 0.165 4.906 4.740 0.002 0.000 0.245 213 N C -2.796 172.587 175.510 -0.212 0.000 1.121 213 N CA -1.271 51.699 53.050 -0.132 0.000 0.852 213 N CB 1.535 39.982 38.487 -0.067 0.000 1.142 213 N HN 0.035 nan 8.380 nan 0.000 0.514 214 P HA 0.034 nan 4.420 nan 0.000 0.271 214 P C -0.734 176.211 177.300 -0.593 0.000 1.216 214 P CA -0.083 62.550 63.100 -0.779 0.000 0.771 214 P CB 0.990 31.646 31.700 -1.741 0.000 0.864 215 M N 2.468 121.823 119.600 -0.409 0.000 2.572 215 M HA 0.722 5.203 4.480 0.002 0.000 0.299 215 M C -1.059 175.187 176.300 -0.091 0.000 1.205 215 M CA -0.431 54.738 55.300 -0.217 0.000 0.876 215 M CB 2.614 35.154 32.600 -0.101 0.000 1.728 215 M HN 0.559 nan 8.290 nan 0.000 0.458 216 G N 3.113 111.963 108.800 0.084 0.000 2.718 216 G HA2 0.757 4.718 3.960 0.002 0.000 0.295 216 G HA3 0.757 4.718 3.960 0.002 0.000 0.295 216 G C -2.037 172.959 174.900 0.159 0.000 1.421 216 G CA -0.604 44.583 45.100 0.145 0.000 0.902 216 G HN 0.796 nan 8.290 nan 0.000 0.501 217 F N -0.310 119.596 119.950 -0.073 0.000 2.645 217 F HA 0.845 5.373 4.527 0.002 0.000 0.310 217 F C -0.147 175.630 175.800 -0.039 0.000 1.102 217 F CA -1.586 56.370 58.000 -0.074 0.000 0.952 217 F CB 1.607 40.548 39.000 -0.097 0.000 1.326 217 F HN 0.625 nan 8.300 nan 0.000 0.456 218 S N 0.958 116.718 115.700 0.101 0.000 2.489 218 S HA 0.618 5.089 4.470 0.002 0.000 0.291 218 S C -1.583 173.172 174.600 0.257 0.000 1.151 218 S CA -0.519 57.714 58.200 0.055 0.000 1.082 218 S CB 1.296 64.513 63.200 0.028 0.000 1.019 218 S HN 0.856 nan 8.310 nan 0.000 0.492 219 Y N 1.650 122.024 120.300 0.123 0.000 2.338 219 Y HA 0.413 4.965 4.550 0.003 0.000 0.328 219 Y C -1.365 174.648 175.900 0.188 0.000 0.965 219 Y CA -0.654 57.597 58.100 0.252 0.000 1.208 219 Y CB 1.175 39.890 38.460 0.426 0.000 1.132 219 Y HN 0.726 nan 8.280 nan 0.000 0.469 220 D N 5.031 125.336 120.400 -0.158 0.000 2.425 220 D HA 0.177 4.818 4.640 0.002 0.000 0.240 220 D C -0.587 175.656 176.300 -0.095 0.000 1.080 220 D CA -0.311 53.667 54.000 -0.036 0.000 0.836 220 D CB 1.880 42.671 40.800 -0.015 0.000 1.125 220 D HN 0.450 nan 8.370 nan 0.000 0.525 221 T N 1.540 116.174 114.554 0.133 0.000 2.884 221 T HA 0.107 4.458 4.350 0.002 0.000 0.298 221 T C 0.813 175.611 174.700 0.163 0.000 0.998 221 T CA -0.379 61.843 62.100 0.203 0.000 1.124 221 T CB 1.023 70.190 68.868 0.499 0.000 0.931 221 T HN 0.194 nan 8.240 nan 0.000 0.531 222 R N 2.125 122.673 120.500 0.081 0.000 2.446 222 R HA 0.116 4.458 4.340 0.002 0.000 0.314 222 R C -0.227 176.165 176.300 0.153 0.000 1.003 222 R CA -0.203 55.935 56.100 0.064 0.000 1.018 222 R CB -0.805 29.474 30.300 -0.034 0.000 0.945 222 R HN 0.898 nan 8.270 nan 0.000 0.419 223 C N 5.646 125.069 119.300 0.205 0.000 3.004 223 C HA -0.166 4.295 4.460 0.002 0.000 0.267 223 C C 1.245 176.442 174.990 0.345 0.000 1.211 223 C CA 0.183 59.380 59.018 0.297 0.000 2.485 223 C CB -2.789 25.184 27.740 0.388 0.000 1.539 223 C HN 0.999 nan 8.230 nan 0.000 0.462 224 F N 1.726 121.795 119.950 0.198 0.000 2.102 224 F HA -0.108 4.420 4.527 0.002 0.000 0.298 224 F C 1.914 177.825 175.800 0.184 0.000 1.105 224 F CA 2.276 60.390 58.000 0.190 0.000 1.239 224 F CB -0.023 39.076 39.000 0.164 0.000 0.991 224 F HN 0.482 nan 8.300 nan 0.000 0.474 225 D N -0.269 120.375 120.400 0.407 0.000 2.133 225 D HA -0.176 4.465 4.640 0.002 0.000 0.195 225 D C 2.414 178.780 176.300 0.109 0.000 0.997 225 D CA 1.743 55.908 54.000 0.274 0.000 0.840 225 D CB -0.511 40.457 40.800 0.281 0.000 0.947 225 D HN 0.234 nan 8.370 nan 0.000 0.452 226 S N -0.643 115.141 115.700 0.141 0.000 2.453 226 S HA -0.101 4.371 4.470 0.002 0.000 0.231 226 S C 1.982 176.520 174.600 -0.103 0.000 1.005 226 S CA 1.326 59.505 58.200 -0.034 0.000 0.949 226 S CB -0.249 62.960 63.200 0.016 0.000 0.774 226 S HN 0.528 nan 8.310 nan 0.000 0.510 227 T N -0.519 114.059 114.554 0.040 0.000 3.088 227 T HA 0.130 4.481 4.350 0.002 0.000 0.259 227 T C 0.552 175.172 174.700 -0.133 0.000 1.122 227 T CA 0.020 62.127 62.100 0.012 0.000 1.095 227 T CB -0.367 68.474 68.868 -0.046 0.000 0.930 227 T HN 0.046 nan 8.240 nan 0.000 0.508 228 V N 4.087 123.897 119.914 -0.172 0.000 2.405 228 V HA 0.340 4.461 4.120 0.002 0.000 0.264 228 V C 1.090 177.134 176.094 -0.083 0.000 1.048 228 V CA -0.477 61.746 62.300 -0.128 0.000 0.966 228 V CB 0.024 31.816 31.823 -0.052 0.000 1.015 228 V HN 0.688 nan 8.190 nan 0.000 0.477 229 T N 0.751 115.270 114.554 -0.059 0.000 2.862 229 T HA 0.286 4.637 4.350 0.002 0.000 0.276 229 T C 1.093 175.782 174.700 -0.018 0.000 0.974 229 T CA -0.235 61.838 62.100 -0.045 0.000 0.966 229 T CB 1.429 70.270 68.868 -0.044 0.000 1.072 229 T HN 0.681 nan 8.240 nan 0.000 0.538 230 E N 0.483 120.680 120.200 -0.005 0.000 2.085 230 E HA -0.289 4.062 4.350 0.002 0.000 0.194 230 E C 1.954 178.565 176.600 0.019 0.000 0.994 230 E CA 1.708 58.118 56.400 0.016 0.000 0.801 230 E CB -0.272 29.445 29.700 0.028 0.000 0.743 230 E HN 0.787 nan 8.360 nan 0.000 0.453 231 N N 0.478 119.182 118.700 0.008 0.000 2.104 231 N HA -0.202 4.540 4.740 0.002 0.000 0.190 231 N C 1.438 176.966 175.510 0.030 0.000 1.024 231 N CA 2.059 55.115 53.050 0.011 0.000 0.853 231 N CB -0.090 38.387 38.487 -0.016 0.000 1.008 231 N HN 0.138 nan 8.380 nan 0.000 0.424 232 D N -0.038 120.377 120.400 0.025 0.000 2.117 232 D HA -0.096 4.545 4.640 0.002 0.000 0.197 232 D C 1.904 178.220 176.300 0.027 0.000 0.987 232 D CA 0.996 55.022 54.000 0.044 0.000 0.829 232 D CB -0.214 40.605 40.800 0.032 0.000 0.961 232 D HN 0.463 nan 8.370 nan 0.000 0.460 233 I N 0.472 121.060 120.570 0.029 0.000 2.439 233 I HA -0.133 4.039 4.170 0.002 0.000 0.251 233 I C 2.409 178.544 176.117 0.030 0.000 1.139 233 I CA 0.672 61.996 61.300 0.040 0.000 1.438 233 I CB -0.028 38.019 38.000 0.079 0.000 1.085 233 I HN -0.129 nan 8.210 nan 0.000 0.427 234 R N 0.152 120.669 120.500 0.028 0.000 2.075 234 R HA -0.087 4.254 4.340 0.002 0.000 0.232 234 R C 2.348 178.636 176.300 -0.021 0.000 1.126 234 R CA 1.129 57.239 56.100 0.016 0.000 0.963 234 R CB -0.484 29.829 30.300 0.023 0.000 0.858 234 R HN 0.199 nan 8.270 nan 0.000 0.435 235 V N 1.582 121.486 119.914 -0.018 0.000 2.343 235 V HA -0.238 3.883 4.120 0.002 0.000 0.247 235 V C 1.968 177.973 176.094 -0.147 0.000 1.051 235 V CA 1.831 64.103 62.300 -0.046 0.000 1.036 235 V CB -0.415 31.416 31.823 0.014 0.000 0.654 235 V HN 0.356 nan 8.190 nan 0.000 0.451 236 E N -0.199 119.884 120.200 -0.194 0.000 2.058 236 E HA -0.287 4.064 4.350 0.002 0.000 0.194 236 E C 2.300 178.456 176.600 -0.740 0.000 0.997 236 E CA 1.531 57.657 56.400 -0.458 0.000 0.801 236 E CB -0.214 29.246 29.700 -0.400 0.000 0.746 236 E HN 0.653 nan 8.360 nan 0.000 0.450 237 E N 0.707 120.691 120.200 -0.360 0.000 2.058 237 E HA -0.227 4.124 4.350 0.002 0.000 0.194 237 E C 2.172 178.707 176.600 -0.108 0.000 0.997 237 E CA 1.669 57.985 56.400 -0.139 0.000 0.801 237 E CB -0.018 29.718 29.700 0.060 0.000 0.746 237 E HN 0.243 nan 8.360 nan 0.000 0.450 238 S N 0.302 115.938 115.700 -0.106 0.000 2.400 238 S HA -0.161 4.310 4.470 0.002 0.000 0.232 238 S C 2.053 176.605 174.600 -0.080 0.000 1.025 238 S CA 1.134 59.297 58.200 -0.062 0.000 0.993 238 S CB -0.558 62.612 63.200 -0.050 0.000 0.808 238 S HN 0.316 nan 8.310 nan 0.000 0.478 239 I N 0.099 120.566 120.570 -0.171 0.000 2.163 239 I HA -0.126 4.046 4.170 0.002 0.000 0.240 239 I C 2.374 178.473 176.117 -0.030 0.000 1.081 239 I CA 1.336 62.551 61.300 -0.142 0.000 1.353 239 I CB -0.601 37.272 38.000 -0.213 0.000 1.054 239 I HN 0.208 nan 8.210 nan 0.000 0.407 240 Y N 1.232 121.526 120.300 -0.009 0.000 2.151 240 Y HA -0.250 4.301 4.550 0.002 0.000 0.284 240 Y C 2.683 178.587 175.900 0.007 0.000 1.166 240 Y CA 0.790 58.889 58.100 -0.001 0.000 1.163 240 Y CB -1.113 37.360 38.460 0.021 0.000 0.974 240 Y HN 0.268 nan 8.280 nan 0.000 0.511 241 Q N -1.290 118.603 119.800 0.155 0.000 2.369 241 Q HA -0.111 4.230 4.340 0.002 0.000 0.206 241 Q C 2.370 178.403 176.000 0.054 0.000 0.963 241 Q CA 0.951 56.810 55.803 0.092 0.000 0.894 241 Q CB -0.795 27.983 28.738 0.066 0.000 0.965 241 Q HN 0.524 nan 8.270 nan 0.000 0.475 242 C N 0.380 119.703 119.300 0.039 0.000 2.419 242 C HA -0.067 4.394 4.460 0.002 0.000 0.281 242 C C 1.651 176.657 174.990 0.026 0.000 1.336 242 C CA -0.633 58.397 59.018 0.021 0.000 1.770 242 C CB -0.771 26.971 27.740 0.003 0.000 1.929 242 C HN 0.419 nan 8.230 nan 0.000 0.509 243 C N 1.769 121.095 119.300 0.043 0.000 2.727 243 C HA 0.115 4.576 4.460 0.002 0.000 0.401 243 C C 0.537 175.546 174.990 0.032 0.000 1.294 243 C CA -0.131 58.908 59.018 0.035 0.000 2.134 243 C CB -0.382 27.385 27.740 0.045 0.000 2.724 243 C HN 0.529 nan 8.230 nan 0.000 0.677 244 D N 1.659 122.073 120.400 0.023 0.000 2.352 244 D HA 0.469 5.110 4.640 0.002 0.000 0.245 244 D C -0.620 175.697 176.300 0.029 0.000 1.224 244 D CA 0.280 54.294 54.000 0.023 0.000 0.879 244 D CB -0.070 40.739 40.800 0.016 0.000 1.057 244 D HN 0.381 nan 8.370 nan 0.000 0.491 245 L N 2.255 123.500 121.223 0.036 0.000 2.341 245 L HA 0.696 5.038 4.340 0.002 0.000 0.267 245 L C 0.417 177.316 176.870 0.048 0.000 1.009 245 L CA -1.640 53.228 54.840 0.046 0.000 0.819 245 L CB 1.825 43.918 42.059 0.057 0.000 1.323 245 L HN 0.350 nan 8.230 nan 0.000 0.425 246 A N 2.042 124.897 122.820 0.058 0.000 2.498 246 A HA 0.283 4.604 4.320 0.002 0.000 0.239 246 A C -1.742 175.882 177.584 0.066 0.000 1.068 246 A CA -0.763 51.312 52.037 0.064 0.000 0.766 246 A CB -0.196 18.854 19.000 0.082 0.000 1.003 246 A HN 0.638 nan 8.150 nan 0.000 0.497 247 P HA -0.177 nan 4.420 nan 0.000 0.216 247 P C 1.072 178.396 177.300 0.040 0.000 1.150 247 P CA 1.615 64.739 63.100 0.040 0.000 0.843 247 P CB 0.183 31.901 31.700 0.030 0.000 0.787 248 E N -0.724 119.521 120.200 0.076 0.000 2.106 248 E HA -0.112 4.239 4.350 0.002 0.000 0.192 248 E C 2.084 178.737 176.600 0.087 0.000 0.984 248 E CA 0.976 57.425 56.400 0.083 0.000 0.806 248 E CB -0.449 29.393 29.700 0.236 0.000 0.750 248 E HN 0.151 nan 8.360 nan 0.000 0.458 249 A N 1.858 124.779 122.820 0.168 0.000 1.865 249 A HA -0.231 4.090 4.320 0.002 0.000 0.217 249 A C 2.086 179.716 177.584 0.077 0.000 1.191 249 A CA 1.418 53.557 52.037 0.169 0.000 0.623 249 A CB -0.472 18.621 19.000 0.154 0.000 0.826 249 A HN 0.099 nan 8.150 nan 0.000 0.444 250 R N -1.126 119.406 120.500 0.054 0.000 2.083 250 R HA -0.220 4.122 4.340 0.002 0.000 0.237 250 R C 2.530 178.831 176.300 0.001 0.000 1.137 250 R CA 1.839 57.961 56.100 0.037 0.000 0.951 250 R CB -0.367 29.952 30.300 0.030 0.000 0.851 250 R HN 0.682 nan 8.270 nan 0.000 0.434 251 Q N 0.713 120.489 119.800 -0.039 0.000 2.050 251 Q HA -0.092 4.250 4.340 0.002 0.000 0.202 251 Q C 1.976 177.885 176.000 -0.152 0.000 0.980 251 Q CA 2.045 57.793 55.803 -0.092 0.000 0.840 251 Q CB -0.269 28.397 28.738 -0.120 0.000 0.898 251 Q HN 0.341 nan 8.270 nan 0.000 0.424 252 A N 0.062 122.744 122.820 -0.230 0.000 1.933 252 A HA -0.127 4.194 4.320 0.002 0.000 0.218 252 A C 2.122 179.637 177.584 -0.115 0.000 1.175 252 A CA 1.470 53.313 52.037 -0.323 0.000 0.628 252 A CB -0.708 17.936 19.000 -0.593 0.000 0.814 252 A HN 0.496 nan 8.150 nan 0.000 0.444 253 I N -0.584 119.982 120.570 -0.007 0.000 2.315 253 I HA -0.234 3.937 4.170 0.002 0.000 0.248 253 I C 2.494 178.660 176.117 0.082 0.000 1.117 253 I CA 1.803 63.156 61.300 0.088 0.000 1.404 253 I CB -0.154 37.927 38.000 0.136 0.000 1.071 253 I HN 0.411 nan 8.210 nan 0.000 0.419 254 K N 0.450 120.868 120.400 0.030 0.000 2.057 254 K HA -0.166 4.156 4.320 0.002 0.000 0.206 254 K C 2.319 178.903 176.600 -0.027 0.000 1.050 254 K CA 1.636 57.933 56.287 0.018 0.000 0.935 254 K CB -0.098 32.403 32.500 0.001 0.000 0.715 254 K HN 0.068 nan 8.250 nan 0.000 0.439 255 S N 0.659 116.312 115.700 -0.078 0.000 2.356 255 S HA -0.070 4.401 4.470 0.002 0.000 0.223 255 S C 1.895 176.408 174.600 -0.145 0.000 1.032 255 S CA 1.137 59.269 58.200 -0.114 0.000 1.005 255 S CB -0.275 62.826 63.200 -0.163 0.000 0.867 255 S HN 0.376 nan 8.310 nan 0.000 0.449 256 L N 0.709 121.822 121.223 -0.183 0.000 2.131 256 L HA -0.103 4.238 4.340 0.002 0.000 0.210 256 L C 2.687 179.254 176.870 -0.504 0.000 1.092 256 L CA 1.458 56.068 54.840 -0.384 0.000 0.759 256 L CB -0.865 40.960 42.059 -0.390 0.000 0.903 256 L HN 0.359 nan 8.230 nan 0.000 0.435 257 T N -1.186 113.289 114.554 -0.131 0.000 2.701 257 T HA -0.130 4.221 4.350 0.002 0.000 0.263 257 T C 1.790 176.497 174.700 0.011 0.000 1.040 257 T CA 1.015 63.163 62.100 0.079 0.000 1.147 257 T CB -0.065 68.917 68.868 0.189 0.000 0.865 257 T HN 0.255 nan 8.240 nan 0.000 0.426 258 E N 1.325 121.514 120.200 -0.018 0.000 2.051 258 E HA -0.046 4.306 4.350 0.002 0.000 0.192 258 E C 2.369 178.951 176.600 -0.029 0.000 0.991 258 E CA 1.126 57.519 56.400 -0.012 0.000 0.799 258 E CB -0.177 29.512 29.700 -0.018 0.000 0.748 258 E HN 0.448 nan 8.360 nan 0.000 0.449 259 R N -0.558 119.897 120.500 -0.076 0.000 2.210 259 R HA 0.083 4.424 4.340 0.002 0.000 0.203 259 R C 1.875 178.115 176.300 -0.100 0.000 1.010 259 R CA 0.346 56.401 56.100 -0.076 0.000 1.008 259 R CB 0.217 30.463 30.300 -0.089 0.000 0.923 259 R HN 0.055 nan 8.270 nan 0.000 0.469 260 L N -2.153 118.966 121.223 -0.173 0.000 2.691 260 L HA 0.183 4.524 4.340 0.002 0.000 0.185 260 L C 1.300 178.144 176.870 -0.043 0.000 1.081 260 L CA 0.841 55.576 54.840 -0.176 0.000 0.865 260 L CB -0.330 41.530 42.059 -0.332 0.000 1.370 260 L HN -0.129 nan 8.230 nan 0.000 0.488 261 Y N 0.483 120.804 120.300 0.034 0.000 2.200 261 Y HA -0.048 4.504 4.550 0.002 0.000 0.290 261 Y C 2.585 178.498 175.900 0.022 0.000 1.137 261 Y CA 1.470 59.598 58.100 0.047 0.000 1.163 261 Y CB -0.873 37.639 38.460 0.086 0.000 0.988 261 Y HN 0.114 nan 8.280 nan 0.000 0.518 262 I N -1.058 119.605 120.570 0.155 0.000 2.394 262 I HA -0.031 4.140 4.170 0.002 0.000 0.251 262 I C 1.179 177.313 176.117 0.027 0.000 1.136 262 I CA 1.259 62.607 61.300 0.080 0.000 1.425 262 I CB -0.429 37.611 38.000 0.066 0.000 1.079 262 I HN 0.300 nan 8.210 nan 0.000 0.425 263 G N -0.852 107.946 108.800 -0.004 0.000 2.313 263 G HA2 0.491 4.452 3.960 0.002 0.000 0.296 263 G HA3 0.491 4.452 3.960 0.002 0.000 0.296 263 G C -1.045 173.712 174.900 -0.238 0.000 1.356 263 G CA -0.093 44.942 45.100 -0.108 0.000 0.833 263 G HN 0.382 nan 8.290 nan 0.000 0.552 264 G N -0.946 107.432 108.800 -0.703 0.000 2.321 264 G HA2 0.676 4.637 3.960 0.002 0.000 0.298 264 G HA3 0.676 4.637 3.960 0.002 0.000 0.298 264 G C -3.456 170.751 174.900 -1.156 0.000 1.385 264 G CA -0.007 44.582 45.100 -0.852 0.000 0.856 264 G HN 0.750 nan 8.290 nan 0.000 0.584 265 P HA 0.381 nan 4.420 nan 0.000 0.271 265 P C -0.442 176.756 177.300 -0.169 0.000 1.216 265 P CA -0.027 62.941 63.100 -0.220 0.000 0.776 265 P CB 1.060 32.769 31.700 0.015 0.000 0.881 266 L N 2.694 123.867 121.223 -0.084 0.000 2.296 266 L HA 0.441 4.782 4.340 0.002 0.000 0.286 266 L C 0.622 177.496 176.870 0.007 0.000 1.023 266 L CA -0.162 54.659 54.840 -0.032 0.000 0.812 266 L CB 1.506 43.584 42.059 0.032 0.000 1.223 266 L HN 0.289 nan 8.230 nan 0.000 0.421 267 T N 1.566 116.103 114.554 -0.028 0.000 2.863 267 T HA 0.347 4.698 4.350 0.002 0.000 0.285 267 T C -0.262 174.419 174.700 -0.031 0.000 1.009 267 T CA -0.806 61.282 62.100 -0.020 0.000 0.989 267 T CB 1.630 70.474 68.868 -0.041 0.000 1.004 267 T HN 0.657 nan 8.240 nan 0.000 0.455 268 N N 0.373 119.070 118.700 -0.005 0.000 2.405 268 N HA 0.157 4.899 4.740 0.002 0.000 0.269 268 N C 1.412 176.912 175.510 -0.017 0.000 1.249 268 N CA -0.330 52.718 53.050 -0.003 0.000 0.974 268 N CB 0.106 38.603 38.487 0.016 0.000 1.204 268 N HN 0.455 nan 8.380 nan 0.000 0.565 269 S N -1.239 114.461 115.700 0.000 0.000 2.469 269 S HA -0.086 4.386 4.470 0.002 0.000 0.238 269 S C 0.958 175.555 174.600 -0.005 0.000 0.998 269 S CA 0.734 58.937 58.200 0.005 0.000 0.957 269 S CB -0.413 62.805 63.200 0.030 0.000 0.764 269 S HN 0.642 nan 8.310 nan 0.000 0.514 270 K N 0.495 120.892 120.400 -0.004 0.000 2.387 270 K HA 0.330 4.651 4.320 0.002 0.000 0.198 270 K C 1.118 177.711 176.600 -0.013 0.000 1.022 270 K CA 0.340 56.623 56.287 -0.007 0.000 1.128 270 K CB 0.166 32.666 32.500 0.001 0.000 0.853 270 K HN 0.502 nan 8.250 nan 0.000 0.523 271 G N 1.518 110.306 108.800 -0.019 0.000 2.157 271 G HA2 -0.289 3.672 3.960 0.002 0.000 0.248 271 G HA3 -0.289 3.672 3.960 0.002 0.000 0.248 271 G C -0.265 174.630 174.900 -0.007 0.000 0.979 271 G CA -0.160 44.926 45.100 -0.023 0.000 0.650 271 G HN 0.354 nan 8.290 nan 0.000 0.529 272 Q N 0.107 119.909 119.800 0.004 0.000 2.261 272 Q HA 0.424 4.765 4.340 0.002 0.000 0.252 272 Q C 0.166 176.185 176.000 0.031 0.000 0.915 272 Q CA -0.688 55.126 55.803 0.018 0.000 0.915 272 Q CB 0.934 29.686 28.738 0.022 0.000 1.204 272 Q HN 0.264 nan 8.270 nan 0.000 0.421 273 N N 1.242 119.967 118.700 0.041 0.000 2.438 273 N HA -0.020 4.722 4.740 0.002 0.000 0.267 273 N C -0.371 175.194 175.510 0.091 0.000 1.222 273 N CA 0.118 53.204 53.050 0.059 0.000 0.930 273 N CB 0.452 38.975 38.487 0.061 0.000 1.083 273 N HN 0.599 nan 8.380 nan 0.000 0.476 274 C N 2.207 121.580 119.300 0.121 0.000 2.590 274 C HA 0.556 5.017 4.460 0.002 0.000 0.272 274 C C 1.295 176.475 174.990 0.316 0.000 1.338 274 C CA 0.672 59.817 59.018 0.211 0.000 1.746 274 C CB -1.293 26.591 27.740 0.240 0.000 2.020 274 C HN 0.930 nan 8.230 nan 0.000 0.531 275 G N -1.560 107.349 108.800 0.182 0.000 2.439 275 G HA2 0.282 4.243 3.960 0.002 0.000 0.186 275 G HA3 0.282 4.243 3.960 0.002 0.000 0.186 275 G C -2.051 172.875 174.900 0.044 0.000 1.260 275 G CA -0.314 44.839 45.100 0.087 0.000 1.020 275 G HN 0.069 nan 8.290 nan 0.000 0.470 276 Y N 0.697 120.848 120.300 -0.248 0.000 2.399 276 Y HA 0.699 5.250 4.550 0.002 0.000 0.327 276 Y C -0.103 175.664 175.900 -0.221 0.000 1.111 276 Y CA -0.777 57.216 58.100 -0.179 0.000 1.047 276 Y CB 1.843 40.219 38.460 -0.140 0.000 1.259 276 Y HN 0.712 nan 8.280 nan 0.000 0.434 277 R N 4.807 125.087 120.500 -0.367 0.000 2.349 277 R HA 0.519 4.861 4.340 0.002 0.000 0.299 277 R C -0.447 175.686 176.300 -0.279 0.000 1.027 277 R CA -0.403 55.499 56.100 -0.330 0.000 0.958 277 R CB 0.769 30.937 30.300 -0.220 0.000 1.047 277 R HN 0.902 nan 8.270 nan 0.000 0.468 278 R N 3.257 123.565 120.500 -0.321 0.000 2.659 278 R HA 0.195 4.536 4.340 0.002 0.000 0.418 278 R C -0.504 175.665 176.300 -0.218 0.000 1.076 278 R CA -0.292 55.707 56.100 -0.169 0.000 1.093 278 R CB 0.451 30.695 30.300 -0.094 0.000 1.400 278 R HN 0.785 nan 8.270 nan 0.000 0.583 279 C N -1.796 117.325 119.300 -0.298 0.000 3.295 279 C HA 0.614 5.076 4.460 0.002 0.000 0.370 279 C C -0.265 174.661 174.990 -0.107 0.000 1.974 279 C CA -1.454 57.425 59.018 -0.231 0.000 1.282 279 C CB 1.132 28.650 27.740 -0.370 0.000 2.380 279 C HN 0.307 nan 8.230 nan 0.000 0.443 280 R N 1.223 121.709 120.500 -0.025 0.000 2.489 280 R HA 0.501 4.842 4.340 0.002 0.000 0.287 280 R C 0.108 176.470 176.300 0.104 0.000 1.053 280 R CA 0.874 57.016 56.100 0.071 0.000 1.036 280 R CB -0.030 30.352 30.300 0.137 0.000 0.966 280 R HN 1.156 nan 8.270 nan 0.000 0.432 281 A N 3.571 126.468 122.820 0.128 0.000 2.409 281 A HA 0.207 4.528 4.320 0.002 0.000 0.262 281 A C 0.971 178.663 177.584 0.181 0.000 1.113 281 A CA 0.120 52.255 52.037 0.165 0.000 0.790 281 A CB 0.373 19.479 19.000 0.176 0.000 1.046 281 A HN 1.019 nan 8.150 nan 0.000 0.496 282 S N 2.085 117.905 115.700 0.201 0.000 2.461 282 S HA 0.077 4.548 4.470 0.002 0.000 0.228 282 S C 1.092 175.798 174.600 0.178 0.000 1.005 282 S CA 0.744 59.058 58.200 0.190 0.000 0.942 282 S CB 0.076 63.395 63.200 0.199 0.000 0.776 282 S HN 1.272 nan 8.310 nan 0.000 0.514 283 G N 2.007 110.934 108.800 0.211 0.000 4.644 283 G HA2 0.526 4.488 3.960 0.002 0.000 0.307 283 G HA3 0.526 4.488 3.960 0.002 0.000 0.307 283 G C -0.164 174.869 174.900 0.223 0.000 1.331 283 G CA -0.166 45.061 45.100 0.212 0.000 1.059 283 G HN 0.534 nan 8.290 nan 0.000 0.590 284 V N -2.431 117.600 119.914 0.195 0.000 3.019 284 V HA 0.588 4.709 4.120 0.002 0.000 0.317 284 V C 1.419 177.599 176.094 0.144 0.000 1.094 284 V CA -0.941 61.489 62.300 0.216 0.000 1.000 284 V CB 1.730 33.746 31.823 0.322 0.000 1.060 284 V HN 0.071 nan 8.190 nan 0.000 0.443 285 L N 2.479 123.799 121.223 0.161 0.000 2.042 285 L HA -0.075 4.267 4.340 0.002 0.000 0.210 285 L C 2.401 179.298 176.870 0.044 0.000 1.076 285 L CA 3.098 58.014 54.840 0.126 0.000 0.749 285 L CB -0.701 41.454 42.059 0.160 0.000 0.893 285 L HN 1.110 nan 8.230 nan 0.000 0.432 286 T N -5.769 108.729 114.554 -0.092 0.000 3.194 286 T HA -0.008 4.343 4.350 0.002 0.000 0.251 286 T C 1.551 176.210 174.700 -0.068 0.000 1.132 286 T CA 0.732 62.735 62.100 -0.162 0.000 1.028 286 T CB -0.705 67.904 68.868 -0.432 0.000 0.976 286 T HN 0.278 nan 8.240 nan 0.000 0.535 287 T N 1.983 116.531 114.554 -0.009 0.000 2.622 287 T HA -0.160 4.192 4.350 0.002 0.000 0.266 287 T C 2.218 176.955 174.700 0.062 0.000 1.047 287 T CA 1.799 63.929 62.100 0.051 0.000 1.159 287 T CB -0.714 68.207 68.868 0.087 0.000 0.863 287 T HN 0.559 nan 8.240 nan 0.000 0.422 288 S N -0.179 115.538 115.700 0.027 0.000 2.348 288 S HA -0.163 4.308 4.470 0.002 0.000 0.221 288 S C 2.455 177.103 174.600 0.080 0.000 1.033 288 S CA 1.547 59.759 58.200 0.019 0.000 1.010 288 S CB -0.990 62.106 63.200 -0.173 0.000 0.891 288 S HN 0.656 nan 8.310 nan 0.000 0.442 289 C N 1.236 120.557 119.300 0.035 0.000 2.432 289 C HA 0.110 4.571 4.460 0.002 0.000 0.277 289 C C 2.861 177.920 174.990 0.114 0.000 1.249 289 C CA 1.085 60.143 59.018 0.066 0.000 1.725 289 C CB -1.834 25.909 27.740 0.006 0.000 2.028 289 C HN 0.728 nan 8.230 nan 0.000 0.477 290 G N 0.557 109.431 108.800 0.124 0.000 2.446 290 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 290 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 290 G C 1.506 176.503 174.900 0.163 0.000 1.168 290 G CA 1.164 46.341 45.100 0.129 0.000 0.771 290 G HN 0.590 nan 8.290 nan 0.000 0.551 291 N N 0.408 119.215 118.700 0.178 0.000 2.104 291 N HA -0.085 4.656 4.740 0.002 0.000 0.190 291 N C 2.417 177.997 175.510 0.117 0.000 1.024 291 N CA 1.715 54.885 53.050 0.201 0.000 0.853 291 N CB -0.790 37.712 38.487 0.026 0.000 1.008 291 N HN 0.269 nan 8.380 nan 0.000 0.424 292 T N 1.594 116.221 114.554 0.120 0.000 2.777 292 T HA 0.009 4.360 4.350 0.002 0.000 0.266 292 T C 2.143 176.937 174.700 0.156 0.000 1.040 292 T CA 0.639 62.823 62.100 0.141 0.000 1.141 292 T CB -0.275 68.747 68.868 0.256 0.000 0.868 292 T HN 0.122 nan 8.240 nan 0.000 0.444 293 L N 0.622 121.917 121.223 0.119 0.000 2.017 293 L HA -0.119 4.222 4.340 0.002 0.000 0.208 293 L C 2.958 179.924 176.870 0.159 0.000 1.073 293 L CA 1.260 56.154 54.840 0.089 0.000 0.745 293 L CB -0.979 41.088 42.059 0.013 0.000 0.894 293 L HN 0.271 nan 8.230 nan 0.000 0.432 294 T N -1.453 113.212 114.554 0.185 0.000 2.777 294 T HA -0.221 4.130 4.350 0.002 0.000 0.266 294 T C 1.996 176.877 174.700 0.302 0.000 1.040 294 T CA 1.406 63.640 62.100 0.222 0.000 1.141 294 T CB -0.407 68.619 68.868 0.263 0.000 0.868 294 T HN 0.455 nan 8.240 nan 0.000 0.444 295 C N 0.613 120.146 119.300 0.390 0.000 2.425 295 C HA -0.071 4.391 4.460 0.002 0.000 0.277 295 C C 2.370 177.517 174.990 0.261 0.000 1.280 295 C CA 0.405 59.647 59.018 0.374 0.000 1.744 295 C CB -1.374 26.502 27.740 0.227 0.000 1.989 295 C HN 0.659 nan 8.230 nan 0.000 0.491 296 Y N 0.798 121.160 120.300 0.103 0.000 2.200 296 Y HA -0.070 4.481 4.550 0.002 0.000 0.290 296 Y C 2.161 178.077 175.900 0.027 0.000 1.137 296 Y CA 1.942 60.079 58.100 0.062 0.000 1.163 296 Y CB -0.537 37.946 38.460 0.038 0.000 0.988 296 Y HN 0.312 nan 8.280 nan 0.000 0.518 297 L N 1.195 122.509 121.223 0.152 0.000 1.970 297 L HA -0.221 4.120 4.340 0.002 0.000 0.212 297 L C 2.075 178.868 176.870 -0.128 0.000 1.071 297 L CA 2.072 56.888 54.840 -0.041 0.000 0.751 297 L CB -0.987 41.021 42.059 -0.085 0.000 0.889 297 L HN 0.170 nan 8.230 nan 0.000 0.432 298 K N -0.592 119.792 120.400 -0.026 0.000 2.057 298 K HA -0.060 4.262 4.320 0.002 0.000 0.206 298 K C 2.052 178.646 176.600 -0.010 0.000 1.050 298 K CA 1.334 57.598 56.287 -0.038 0.000 0.935 298 K CB -0.395 32.172 32.500 0.111 0.000 0.715 298 K HN 0.492 nan 8.250 nan 0.000 0.439 299 A N 1.028 123.845 122.820 -0.006 0.000 1.929 299 A HA -0.099 4.223 4.320 0.002 0.000 0.216 299 A C 2.173 179.762 177.584 0.008 0.000 1.176 299 A CA 1.546 53.595 52.037 0.020 0.000 0.628 299 A CB -0.387 18.711 19.000 0.165 0.000 0.816 299 A HN 0.156 nan 8.150 nan 0.000 0.444 300 S N 0.196 115.793 115.700 -0.172 0.000 2.368 300 S HA -0.032 4.439 4.470 0.002 0.000 0.225 300 S C 2.288 176.828 174.600 -0.099 0.000 1.030 300 S CA 1.133 59.203 58.200 -0.216 0.000 0.999 300 S CB -0.439 62.484 63.200 -0.462 0.000 0.844 300 S HN 0.778 nan 8.310 nan 0.000 0.459 301 A N 1.711 124.486 122.820 -0.076 0.000 1.877 301 A HA 0.129 4.451 4.320 0.002 0.000 0.216 301 A C 2.371 179.998 177.584 0.072 0.000 1.186 301 A CA 1.666 53.721 52.037 0.029 0.000 0.620 301 A CB -1.113 17.897 19.000 0.017 0.000 0.822 301 A HN 0.518 nan 8.150 nan 0.000 0.443 302 A N -0.991 121.864 122.820 0.060 0.000 1.969 302 A HA -0.185 4.137 4.320 0.002 0.000 0.218 302 A C 2.376 179.937 177.584 -0.038 0.000 1.169 302 A CA 1.663 53.592 52.037 -0.180 0.000 0.635 302 A CB -1.420 17.096 19.000 -0.806 0.000 0.810 302 A HN 0.980 nan 8.150 nan 0.000 0.445 303 c N 0.001 118.697 118.600 0.160 0.000 2.425 303 c HA -0.080 4.492 4.570 0.002 0.000 0.277 303 c C 2.795 176.895 174.090 0.017 0.000 1.280 303 c CA 1.364 57.831 56.329 0.229 0.000 1.744 303 c CB -1.296 41.322 42.510 0.180 0.000 1.989 303 c HN 0.637 nan 8.230 nan 0.000 0.491 304 R N 0.881 121.300 120.500 -0.135 0.000 2.073 304 R HA 0.023 4.364 4.340 0.002 0.000 0.229 304 R C 2.620 178.632 176.300 -0.479 0.000 1.120 304 R CA 1.486 57.376 56.100 -0.350 0.000 0.967 304 R CB -0.604 29.363 30.300 -0.554 0.000 0.862 304 R HN 0.595 nan 8.270 nan 0.000 0.436 305 A N 1.383 123.941 122.820 -0.437 0.000 1.940 305 A HA -0.102 4.219 4.320 0.002 0.000 0.219 305 A C 2.189 179.743 177.584 -0.050 0.000 1.176 305 A CA 1.784 53.728 52.037 -0.154 0.000 0.631 305 A CB -0.472 18.513 19.000 -0.025 0.000 0.814 305 A HN 0.392 nan 8.150 nan 0.000 0.446 306 A N -1.526 121.282 122.820 -0.020 0.000 2.251 306 A HA 0.307 4.629 4.320 0.002 0.000 0.209 306 A C 0.906 178.504 177.584 0.023 0.000 1.187 306 A CA 0.505 52.562 52.037 0.034 0.000 0.823 306 A CB -0.431 18.646 19.000 0.128 0.000 0.846 306 A HN 0.449 nan 8.150 nan 0.000 0.486 307 K N -0.857 119.539 120.400 -0.007 0.000 3.278 307 K HA -0.171 4.151 4.320 0.002 0.000 0.270 307 K C -1.151 175.455 176.600 0.010 0.000 0.955 307 K CA 0.171 56.456 56.287 -0.004 0.000 0.723 307 K CB -1.420 31.082 32.500 0.005 0.000 1.382 307 K HN 0.301 nan 8.250 nan 0.000 0.461 308 L N 1.616 122.853 121.223 0.023 0.000 2.305 308 L HA 0.130 4.471 4.340 0.002 0.000 0.281 308 L C 0.858 177.734 176.870 0.009 0.000 1.085 308 L CA 0.346 55.203 54.840 0.027 0.000 0.813 308 L CB 1.211 43.307 42.059 0.061 0.000 1.157 308 L HN 0.109 nan 8.230 nan 0.000 0.436 309 Q N 3.538 123.338 119.800 -0.001 0.000 2.296 309 Q HA 0.095 4.437 4.340 0.002 0.000 0.262 309 Q C -0.352 175.634 176.000 -0.023 0.000 0.981 309 Q CA -0.057 55.738 55.803 -0.013 0.000 0.905 309 Q CB 0.676 29.403 28.738 -0.018 0.000 1.186 309 Q HN 0.555 nan 8.270 nan 0.000 0.399 310 D N 0.855 121.243 120.400 -0.021 0.000 2.697 310 D HA -0.173 4.469 4.640 0.002 0.000 0.238 310 D C -0.643 175.636 176.300 -0.034 0.000 1.152 310 D CA 0.391 54.374 54.000 -0.029 0.000 0.666 310 D CB -1.473 39.301 40.800 -0.044 0.000 1.037 310 D HN 0.529 nan 8.370 nan 0.000 0.423 311 c N 1.164 119.751 118.600 -0.020 0.000 2.648 311 c HA 0.160 4.732 4.570 0.002 0.000 0.406 311 c C 1.345 175.423 174.090 -0.019 0.000 1.406 311 c CA 0.049 56.363 56.329 -0.026 0.000 1.610 311 c CB -0.361 42.144 42.510 -0.008 0.000 2.451 311 c HN 0.254 nan 8.230 nan 0.000 0.608 312 T N 6.855 121.389 114.554 -0.033 0.000 2.749 312 T HA 0.377 4.728 4.350 0.002 0.000 0.287 312 T C 0.137 174.845 174.700 0.015 0.000 0.970 312 T CA -0.360 61.749 62.100 0.016 0.000 0.980 312 T CB 0.589 69.453 68.868 -0.007 0.000 0.924 312 T HN 0.483 nan 8.240 nan 0.000 0.456 313 M N 3.667 123.314 119.600 0.079 0.000 2.233 313 M HA 0.457 4.938 4.480 0.002 0.000 0.355 313 M C -0.747 175.644 176.300 0.152 0.000 1.191 313 M CA -0.916 54.428 55.300 0.073 0.000 1.101 313 M CB 1.094 33.755 32.600 0.100 0.000 1.592 313 M HN 0.354 nan 8.290 nan 0.000 0.461 314 L N 4.307 125.579 121.223 0.082 0.000 2.372 314 L HA 0.627 4.969 4.340 0.002 0.000 0.274 314 L C -1.247 175.611 176.870 -0.019 0.000 0.988 314 L CA -0.464 54.419 54.840 0.073 0.000 0.833 314 L CB 1.634 43.758 42.059 0.109 0.000 1.236 314 L HN 0.486 nan 8.230 nan 0.000 0.410 315 V N 4.797 124.682 119.914 -0.049 0.000 2.483 315 V HA 0.585 4.707 4.120 0.002 0.000 0.297 315 V C -0.641 175.272 176.094 -0.303 0.000 1.027 315 V CA -0.768 61.485 62.300 -0.078 0.000 0.855 315 V CB 1.785 33.664 31.823 0.092 0.000 0.995 315 V HN 0.773 nan 8.190 nan 0.000 0.424 316 N N 3.968 122.420 118.700 -0.412 0.000 2.540 316 N HA 0.500 5.241 4.740 0.002 0.000 0.275 316 N C 0.622 175.938 175.510 -0.325 0.000 1.053 316 N CA 0.244 52.804 53.050 -0.817 0.000 0.876 316 N CB 2.381 40.147 38.487 -1.201 0.000 1.284 316 N HN 0.987 nan 8.380 nan 0.000 0.518 317 G N 3.641 112.446 108.800 0.009 0.000 2.629 317 G HA2 -0.393 3.568 3.960 0.002 0.000 0.313 317 G HA3 -0.393 3.568 3.960 0.002 0.000 0.313 317 G C 0.387 175.139 174.900 -0.247 0.000 1.217 317 G CA 1.032 46.148 45.100 0.027 0.000 0.994 317 G HN 0.691 nan 8.290 nan 0.000 0.549 318 D N 1.371 121.528 120.400 -0.404 0.000 2.328 318 D HA 0.283 4.924 4.640 0.002 0.000 0.221 318 D C 0.200 176.353 176.300 -0.244 0.000 1.072 318 D CA 0.531 54.094 54.000 -0.727 0.000 0.850 318 D CB 0.037 40.249 40.800 -0.981 0.000 0.922 318 D HN 0.361 nan 8.370 nan 0.000 0.516 319 D N 0.204 120.516 120.400 -0.148 0.000 2.198 319 D HA 0.480 5.121 4.640 0.002 0.000 0.245 319 D C -1.061 175.208 176.300 -0.052 0.000 1.079 319 D CA -0.471 53.488 54.000 -0.068 0.000 0.854 319 D CB 1.489 42.236 40.800 -0.087 0.000 1.148 319 D HN 0.022 nan 8.370 nan 0.000 0.456 320 L N 3.512 124.748 121.223 0.021 0.000 2.438 320 L HA 0.574 4.916 4.340 0.002 0.000 0.270 320 L C -1.767 175.084 176.870 -0.031 0.000 0.972 320 L CA -0.638 54.221 54.840 0.030 0.000 0.831 320 L CB 1.916 44.069 42.059 0.157 0.000 1.273 320 L HN 0.208 nan 8.230 nan 0.000 0.405 321 V N 5.330 125.178 119.914 -0.110 0.000 2.555 321 V HA 0.630 4.752 4.120 0.002 0.000 0.302 321 V C -0.610 175.287 176.094 -0.327 0.000 1.038 321 V CA -0.676 61.488 62.300 -0.228 0.000 0.887 321 V CB 2.174 33.907 31.823 -0.150 0.000 0.991 321 V HN 0.526 nan 8.190 nan 0.000 0.434 322 V N 6.107 125.610 119.914 -0.686 0.000 2.459 322 V HA 0.543 4.664 4.120 0.002 0.000 0.295 322 V C -0.306 175.526 176.094 -0.437 0.000 1.029 322 V CA -0.421 61.502 62.300 -0.628 0.000 0.874 322 V CB 1.722 32.942 31.823 -1.005 0.000 0.985 322 V HN 0.664 nan 8.190 nan 0.000 0.438 323 I N 5.365 125.815 120.570 -0.199 0.000 2.389 323 I HA 0.638 4.809 4.170 0.002 0.000 0.288 323 I C 0.098 176.143 176.117 -0.120 0.000 0.999 323 I CA -0.255 60.982 61.300 -0.105 0.000 1.129 323 I CB 1.453 39.438 38.000 -0.025 0.000 1.288 323 I HN 0.875 nan 8.210 nan 0.000 0.444 324 C N 2.650 121.878 119.300 -0.119 0.000 3.321 324 C HA 0.596 5.057 4.460 0.002 0.000 0.363 324 C C -0.515 174.397 174.990 -0.130 0.000 1.705 324 C CA -0.888 58.073 59.018 -0.096 0.000 1.298 324 C CB 1.761 29.484 27.740 -0.029 0.000 2.086 324 C HN 0.595 nan 8.230 nan 0.000 0.438 325 E N 1.708 121.854 120.200 -0.090 0.000 2.259 325 E HA 0.341 4.693 4.350 0.002 0.000 0.281 325 E C -0.093 176.480 176.600 -0.045 0.000 1.027 325 E CA 0.438 56.786 56.400 -0.087 0.000 0.838 325 E CB 1.743 31.403 29.700 -0.066 0.000 1.066 325 E HN 0.698 nan 8.360 nan 0.000 0.401 326 S N 1.476 117.157 115.700 -0.032 0.000 2.580 326 S HA 0.344 4.815 4.470 0.002 0.000 0.274 326 S C 0.300 174.912 174.600 0.020 0.000 1.329 326 S CA -0.075 58.149 58.200 0.039 0.000 1.036 326 S CB 0.625 63.896 63.200 0.118 0.000 0.919 326 S HN 0.512 nan 8.310 nan 0.000 0.515 327 A N 3.291 126.132 122.820 0.034 0.000 2.630 327 A HA 0.648 4.969 4.320 0.002 0.000 0.290 327 A C 0.870 178.460 177.584 0.010 0.000 1.267 327 A CA 0.137 52.182 52.037 0.013 0.000 0.950 327 A CB -1.006 18.000 19.000 0.010 0.000 1.144 327 A HN 1.880 nan 8.150 nan 0.000 0.527 328 G N -0.764 108.041 108.800 0.009 0.000 2.733 328 G HA2 -0.068 3.894 3.960 0.002 0.000 0.686 328 G HA3 -0.068 3.894 3.960 0.002 0.000 0.686 328 G C 0.738 175.642 174.900 0.007 0.000 1.373 328 G CA 0.196 45.279 45.100 -0.027 0.000 0.838 328 G HN 1.361 nan 8.290 nan 0.000 0.588 329 T N -2.044 112.478 114.554 -0.055 0.000 2.720 329 T HA -0.160 4.192 4.350 0.002 0.000 0.268 329 T C 2.022 176.757 174.700 0.059 0.000 1.037 329 T CA 2.250 64.368 62.100 0.029 0.000 1.144 329 T CB -0.174 68.655 68.868 -0.065 0.000 0.864 329 T HN 0.602 nan 8.240 nan 0.000 0.444 330 Q N 0.565 120.375 119.800 0.016 0.000 2.123 330 Q HA 0.007 4.348 4.340 0.002 0.000 0.199 330 Q C 2.329 178.338 176.000 0.014 0.000 0.966 330 Q CA 1.623 57.434 55.803 0.013 0.000 0.845 330 Q CB -0.320 28.418 28.738 -0.000 0.000 0.907 330 Q HN 0.621 nan 8.270 nan 0.000 0.439 331 E N 1.086 121.294 120.200 0.014 0.000 2.076 331 E HA -0.110 4.241 4.350 0.002 0.000 0.190 331 E C 1.316 177.923 176.600 0.011 0.000 0.979 331 E CA 0.882 57.288 56.400 0.010 0.000 0.807 331 E CB -0.017 29.688 29.700 0.007 0.000 0.761 331 E HN 0.152 nan 8.360 nan 0.000 0.454 332 D N 0.246 120.666 120.400 0.034 0.000 2.133 332 D HA -0.196 4.445 4.640 0.002 0.000 0.195 332 D C 1.720 178.009 176.300 -0.018 0.000 0.997 332 D CA 1.709 55.725 54.000 0.027 0.000 0.840 332 D CB -0.476 40.392 40.800 0.114 0.000 0.947 332 D HN 0.311 nan 8.370 nan 0.000 0.452 333 A N 0.944 123.768 122.820 0.007 0.000 1.877 333 A HA -0.062 4.260 4.320 0.002 0.000 0.216 333 A C 2.341 179.907 177.584 -0.030 0.000 1.186 333 A CA 2.434 54.461 52.037 -0.016 0.000 0.620 333 A CB -0.862 18.144 19.000 0.010 0.000 0.822 333 A HN 0.243 nan 8.150 nan 0.000 0.443 334 A N -0.232 122.579 122.820 -0.015 0.000 1.883 334 A HA -0.127 4.195 4.320 0.002 0.000 0.217 334 A C 2.444 180.016 177.584 -0.020 0.000 1.186 334 A CA 2.299 54.328 52.037 -0.014 0.000 0.624 334 A CB -1.022 17.974 19.000 -0.006 0.000 0.822 334 A HN 0.509 nan 8.150 nan 0.000 0.444 335 S N 0.044 115.728 115.700 -0.027 0.000 2.382 335 S HA -0.096 4.375 4.470 0.002 0.000 0.228 335 S C 1.795 176.366 174.600 -0.049 0.000 1.027 335 S CA 1.408 59.592 58.200 -0.026 0.000 0.991 335 S CB -0.466 62.717 63.200 -0.028 0.000 0.823 335 S HN 0.494 nan 8.310 nan 0.000 0.469 336 L N 1.022 122.162 121.223 -0.138 0.000 2.093 336 L HA -0.083 4.259 4.340 0.002 0.000 0.208 336 L C 2.716 179.563 176.870 -0.039 0.000 1.085 336 L CA 1.187 55.885 54.840 -0.236 0.000 0.755 336 L CB -0.443 41.386 42.059 -0.384 0.000 0.904 336 L HN 0.287 nan 8.230 nan 0.000 0.435 337 R N -0.677 119.811 120.500 -0.021 0.000 2.092 337 R HA -0.103 4.238 4.340 0.002 0.000 0.231 337 R C 2.184 178.497 176.300 0.022 0.000 1.119 337 R CA 1.032 57.140 56.100 0.013 0.000 0.970 337 R CB -0.420 29.879 30.300 -0.001 0.000 0.864 337 R HN 0.215 nan 8.270 nan 0.000 0.440 338 V N 0.854 120.779 119.914 0.017 0.000 2.358 338 V HA -0.231 3.890 4.120 0.002 0.000 0.246 338 V C 1.951 178.051 176.094 0.009 0.000 1.047 338 V CA 1.610 63.913 62.300 0.005 0.000 1.035 338 V CB -0.598 31.230 31.823 0.008 0.000 0.658 338 V HN 0.175 nan 8.190 nan 0.000 0.452 339 F N 1.656 121.549 119.950 -0.095 0.000 2.065 339 F HA -0.278 4.250 4.527 0.002 0.000 0.298 339 F C 2.492 178.225 175.800 -0.110 0.000 1.112 339 F CA 2.508 60.444 58.000 -0.106 0.000 1.212 339 F CB -0.595 38.328 39.000 -0.129 0.000 0.975 339 F HN 0.113 nan 8.300 nan 0.000 0.476 340 T N -0.245 114.399 114.554 0.150 0.000 2.833 340 T HA -0.191 4.161 4.350 0.002 0.000 0.269 340 T C 1.705 176.402 174.700 -0.005 0.000 1.054 340 T CA 1.676 63.873 62.100 0.162 0.000 1.135 340 T CB -0.328 68.696 68.868 0.260 0.000 0.869 340 T HN 0.400 nan 8.240 nan 0.000 0.466 341 E N 0.798 120.965 120.200 -0.055 0.000 2.072 341 E HA -0.006 4.345 4.350 0.002 0.000 0.191 341 E C 2.549 179.015 176.600 -0.223 0.000 0.985 341 E CA 0.894 57.232 56.400 -0.103 0.000 0.801 341 E CB -0.181 29.474 29.700 -0.076 0.000 0.750 341 E HN 0.470 nan 8.360 nan 0.000 0.452 342 A N 1.041 123.674 122.820 -0.312 0.000 1.902 342 A HA -0.187 4.134 4.320 0.002 0.000 0.217 342 A C 2.136 179.268 177.584 -0.753 0.000 1.181 342 A CA 1.256 52.962 52.037 -0.552 0.000 0.623 342 A CB -0.304 18.425 19.000 -0.451 0.000 0.818 342 A HN 0.136 nan 8.150 nan 0.000 0.443 343 M N -0.291 119.012 119.600 -0.496 0.000 2.175 343 M HA -0.094 4.387 4.480 0.002 0.000 0.264 343 M C 2.134 178.375 176.300 -0.098 0.000 1.063 343 M CA 1.924 57.064 55.300 -0.266 0.000 1.119 343 M CB -1.765 30.621 32.600 -0.358 0.000 1.377 343 M HN 0.462 nan 8.290 nan 0.000 0.415 344 T N -0.116 114.376 114.554 -0.103 0.000 2.777 344 T HA -0.075 4.276 4.350 0.002 0.000 0.266 344 T C 1.982 176.623 174.700 -0.097 0.000 1.040 344 T CA 0.943 63.016 62.100 -0.045 0.000 1.141 344 T CB -0.172 68.677 68.868 -0.031 0.000 0.868 344 T HN 0.365 nan 8.240 nan 0.000 0.444 345 R N 0.127 120.496 120.500 -0.218 0.000 2.096 345 R HA -0.070 4.272 4.340 0.002 0.000 0.235 345 R C 1.654 177.864 176.300 -0.151 0.000 1.127 345 R CA 1.179 57.140 56.100 -0.232 0.000 0.968 345 R CB -0.309 29.779 30.300 -0.354 0.000 0.861 345 R HN 0.437 nan 8.270 nan 0.000 0.440 346 Y N 0.518 120.753 120.300 -0.107 0.000 2.553 346 Y HA -0.035 4.516 4.550 0.002 0.000 0.303 346 Y C 1.257 177.099 175.900 -0.096 0.000 1.194 346 Y CA 0.303 58.323 58.100 -0.133 0.000 1.305 346 Y CB -0.419 37.984 38.460 -0.096 0.000 1.045 346 Y HN 0.194 nan 8.280 nan 0.000 0.514 347 S N -2.044 113.690 115.700 0.056 0.000 2.827 347 S HA -0.188 4.283 4.470 0.002 0.000 0.269 347 S C 0.246 174.877 174.600 0.052 0.000 1.323 347 S CA 0.438 58.662 58.200 0.040 0.000 1.176 347 S CB -1.914 61.295 63.200 0.015 0.000 1.436 347 S HN 0.764 nan 8.310 nan 0.000 0.673 348 A N 1.721 124.592 122.820 0.084 0.000 3.150 348 A HA 0.707 5.028 4.320 0.002 0.000 0.328 348 A C -1.939 175.783 177.584 0.231 0.000 1.104 348 A CA -1.278 50.841 52.037 0.136 0.000 0.937 348 A CB 0.541 19.655 19.000 0.192 0.000 1.073 348 A HN 0.498 nan 8.150 nan 0.000 0.497 349 P HA 0.325 nan 4.420 nan 0.000 0.274 349 P C -2.982 174.373 177.300 0.091 0.000 1.246 349 P CA -1.428 61.751 63.100 0.130 0.000 0.795 349 P CB 0.585 32.297 31.700 0.020 0.000 1.006 350 P HA 0.124 nan 4.420 nan 0.000 0.286 350 P C 0.901 178.129 177.300 -0.119 0.000 1.261 350 P CA -0.063 62.898 63.100 -0.233 0.000 0.821 350 P CB 0.911 32.396 31.700 -0.358 0.000 1.013 351 G N 2.271 111.004 108.800 -0.111 0.000 2.524 351 G HA2 -0.085 3.876 3.960 0.002 0.000 0.215 351 G HA3 -0.085 3.876 3.960 0.002 0.000 0.215 351 G C 0.140 175.000 174.900 -0.067 0.000 1.239 351 G CA 0.601 45.662 45.100 -0.065 0.000 0.798 351 G HN 0.504 nan 8.290 nan 0.000 0.557 352 D N 0.831 121.185 120.400 -0.076 0.000 2.185 352 D HA 0.387 5.028 4.640 0.002 0.000 0.247 352 D C -2.527 173.731 176.300 -0.071 0.000 1.027 352 D CA -1.150 52.816 54.000 -0.057 0.000 0.861 352 D CB 1.906 42.683 40.800 -0.038 0.000 1.202 352 D HN -0.023 nan 8.370 nan 0.000 0.453 353 P HA 0.152 nan 4.420 nan 0.000 0.268 353 P C -2.362 174.936 177.300 -0.004 0.000 1.205 353 P CA -0.933 62.157 63.100 -0.017 0.000 0.771 353 P CB -0.226 31.473 31.700 -0.002 0.000 0.858 354 P HA 0.074 nan 4.420 nan 0.000 0.268 354 P C -0.747 176.549 177.300 -0.006 0.000 1.205 354 P CA 0.192 63.331 63.100 0.065 0.000 0.771 354 P CB 0.801 32.579 31.700 0.131 0.000 0.858 355 Q N 2.973 122.788 119.800 0.025 0.000 2.333 355 Q HA 0.392 4.734 4.340 0.002 0.000 0.267 355 Q C -2.283 173.717 176.000 -0.001 0.000 1.012 355 Q CA -2.099 53.704 55.803 0.000 0.000 0.824 355 Q CB 1.854 30.602 28.738 0.016 0.000 1.290 355 Q HN 0.366 nan 8.270 nan 0.000 0.449 356 P HA 0.087 nan 4.420 nan 0.000 0.271 356 P C -0.813 176.338 177.300 -0.248 0.000 1.218 356 P CA -0.028 62.986 63.100 -0.143 0.000 0.780 356 P CB 0.870 32.480 31.700 -0.150 0.000 0.901 357 E N 1.205 121.163 120.200 -0.404 0.000 2.314 357 E HA 0.228 4.579 4.350 0.002 0.000 0.272 357 E C -0.727 175.640 176.600 -0.389 0.000 0.884 357 E CA -0.340 55.878 56.400 -0.304 0.000 0.753 357 E CB 1.517 31.173 29.700 -0.073 0.000 1.213 357 E HN 0.409 nan 8.360 nan 0.000 0.432 358 Y N -0.255 120.197 120.300 0.254 0.000 2.557 358 Y HA 0.223 4.774 4.550 0.002 0.000 0.247 358 Y C 0.203 176.363 175.900 0.433 0.000 1.164 358 Y CA -0.473 57.840 58.100 0.355 0.000 1.218 358 Y CB 1.009 39.575 38.460 0.175 0.000 1.210 358 Y HN 0.231 nan 8.280 nan 0.000 0.529 359 D N 0.140 120.682 120.400 0.237 0.000 2.696 359 D HA 0.134 4.776 4.640 0.002 0.000 0.251 359 D C 0.607 176.572 176.300 -0.558 0.000 1.188 359 D CA -0.449 53.512 54.000 -0.065 0.000 0.876 359 D CB 1.729 42.523 40.800 -0.010 0.000 1.334 359 D HN 0.048 nan 8.370 nan 0.000 0.540 360 L N 4.155 124.618 121.223 -1.267 0.000 2.081 360 L HA -0.112 4.230 4.340 0.002 0.000 0.212 360 L C 1.528 178.036 176.870 -0.603 0.000 1.080 360 L CA 2.017 56.049 54.840 -1.345 0.000 0.754 360 L CB -0.427 40.745 42.059 -1.478 0.000 0.893 360 L HN 0.575 nan 8.230 nan 0.000 0.433 361 E N -0.788 119.166 120.200 -0.411 0.000 2.338 361 E HA -0.151 4.200 4.350 0.002 0.000 0.197 361 E C 1.986 178.483 176.600 -0.171 0.000 1.007 361 E CA 0.754 57.012 56.400 -0.236 0.000 0.849 361 E CB -0.162 29.445 29.700 -0.155 0.000 0.774 361 E HN 0.546 nan 8.360 nan 0.000 0.506 362 L N 0.879 121.999 121.223 -0.171 0.000 2.592 362 L HA 0.172 4.514 4.340 0.002 0.000 0.227 362 L C 0.739 177.552 176.870 -0.094 0.000 1.127 362 L CA -0.085 54.696 54.840 -0.100 0.000 0.884 362 L CB 0.141 42.166 42.059 -0.056 0.000 1.065 362 L HN 0.033 nan 8.230 nan 0.000 0.457 363 I N -0.134 120.352 120.570 -0.139 0.000 2.395 363 I HA 0.109 4.280 4.170 0.002 0.000 0.289 363 I C 0.046 176.113 176.117 -0.083 0.000 1.023 363 I CA 0.280 61.520 61.300 -0.101 0.000 1.350 363 I CB 1.413 39.338 38.000 -0.124 0.000 1.409 363 I HN -0.124 nan 8.210 nan 0.000 0.507 364 T N 4.882 119.407 114.554 -0.048 0.000 2.815 364 T HA 0.499 4.851 4.350 0.002 0.000 0.289 364 T C -0.479 174.208 174.700 -0.022 0.000 1.000 364 T CA -0.643 61.438 62.100 -0.033 0.000 0.958 364 T CB 1.096 69.951 68.868 -0.022 0.000 0.944 364 T HN 0.749 nan 8.240 nan 0.000 0.442 365 S N 0.777 116.464 115.700 -0.023 0.000 2.564 365 S HA 0.480 4.952 4.470 0.002 0.000 0.274 365 S C 0.122 174.718 174.600 -0.007 0.000 1.124 365 S CA -0.774 57.415 58.200 -0.018 0.000 0.869 365 S CB 0.787 63.964 63.200 -0.040 0.000 1.105 365 S HN 0.906 nan 8.310 nan 0.000 0.472 366 C N 1.632 120.931 119.300 -0.001 0.000 4.235 366 C HA -0.151 4.311 4.460 0.002 0.000 0.301 366 C C 1.441 176.476 174.990 0.075 0.000 1.409 366 C CA 0.693 59.728 59.018 0.028 0.000 2.024 366 C CB -3.335 24.404 27.740 -0.002 0.000 1.286 366 C HN 1.601 nan 8.230 nan 0.000 0.746 367 S N -1.760 113.972 115.700 0.054 0.000 3.257 367 S HA -0.213 4.259 4.470 0.002 0.000 0.300 367 S C 0.420 175.053 174.600 0.055 0.000 1.275 367 S CA 1.412 59.642 58.200 0.049 0.000 1.023 367 S CB -0.708 62.525 63.200 0.056 0.000 1.180 367 S HN 1.033 nan 8.310 nan 0.000 0.660 368 S N 1.901 117.646 115.700 0.075 0.000 2.638 368 S HA 0.767 5.238 4.470 0.002 0.000 0.302 368 S C -0.315 174.303 174.600 0.031 0.000 1.096 368 S CA -0.934 57.330 58.200 0.106 0.000 0.953 368 S CB 1.728 65.054 63.200 0.210 0.000 1.107 368 S HN 0.584 nan 8.310 nan 0.000 0.503 369 N N -0.765 117.944 118.700 0.016 0.000 2.416 369 N HA 0.394 5.136 4.740 0.002 0.000 0.276 369 N C -1.413 174.037 175.510 -0.100 0.000 1.261 369 N CA -0.641 52.376 53.050 -0.056 0.000 0.790 369 N CB 0.983 39.430 38.487 -0.068 0.000 1.554 369 N HN 0.320 nan 8.380 nan 0.000 0.481 370 V N 0.498 120.322 119.914 -0.151 0.000 2.637 370 V HA 0.350 4.471 4.120 0.002 0.000 0.296 370 V C 0.636 176.593 176.094 -0.229 0.000 1.046 370 V CA 0.159 62.344 62.300 -0.193 0.000 1.066 370 V CB 0.736 32.441 31.823 -0.195 0.000 0.968 370 V HN 0.855 nan 8.190 nan 0.000 0.483 371 S N 2.803 118.274 115.700 -0.382 0.000 2.794 371 S HA 0.804 5.276 4.470 0.002 0.000 0.299 371 S C -1.285 173.153 174.600 -0.269 0.000 1.179 371 S CA -0.467 57.534 58.200 -0.331 0.000 0.838 371 S CB 2.076 65.056 63.200 -0.367 0.000 1.206 371 S HN 0.636 nan 8.310 nan 0.000 0.523 372 V N 0.977 120.844 119.914 -0.078 0.000 2.789 372 V HA 0.963 5.085 4.120 0.002 0.000 0.311 372 V C -0.305 175.751 176.094 -0.065 0.000 1.073 372 V CA 0.280 62.503 62.300 -0.129 0.000 0.921 372 V CB 1.223 32.847 31.823 -0.333 0.000 1.009 372 V HN 1.257 nan 8.190 nan 0.000 0.426 373 A N 4.326 126.971 122.820 -0.291 0.000 2.525 373 A HA 0.966 5.287 4.320 0.002 0.000 0.291 373 A C -1.614 175.487 177.584 -0.806 0.000 1.268 373 A CA -0.531 51.177 52.037 -0.549 0.000 0.712 373 A CB 1.653 20.144 19.000 -0.849 0.000 1.320 373 A HN 1.018 nan 8.150 nan 0.000 0.456 374 H N 0.199 118.929 119.070 -0.567 0.000 2.637 374 H HA 0.486 5.043 4.556 0.002 0.000 0.363 374 H C -0.754 174.295 175.328 -0.466 0.000 1.131 374 H CA -0.431 55.315 56.048 -0.503 0.000 1.183 374 H CB 1.304 30.728 29.762 -0.564 0.000 1.637 374 H HN 0.782 nan 8.280 nan 0.000 0.531 375 D N 1.233 121.554 120.400 -0.133 0.000 2.414 375 D HA 0.158 4.800 4.640 0.002 0.000 0.259 375 D C 1.389 177.746 176.300 0.096 0.000 1.269 375 D CA -0.128 53.850 54.000 -0.037 0.000 1.028 375 D CB 0.321 41.106 40.800 -0.025 0.000 1.093 375 D HN 0.519 nan 8.370 nan 0.000 0.545 376 A N 0.125 123.010 122.820 0.110 0.000 1.903 376 A HA -0.225 4.097 4.320 0.002 0.000 0.219 376 A C 2.151 179.803 177.584 0.114 0.000 1.191 376 A CA 3.299 55.410 52.037 0.123 0.000 0.638 376 A CB -1.384 17.659 19.000 0.072 0.000 0.823 376 A HN 0.717 nan 8.150 nan 0.000 0.451 377 S N -2.202 113.545 115.700 0.078 0.000 2.555 377 S HA 0.342 4.814 4.470 0.002 0.000 0.230 377 S C 1.510 176.152 174.600 0.069 0.000 0.978 377 S CA 1.171 59.407 58.200 0.060 0.000 0.934 377 S CB -0.182 63.043 63.200 0.041 0.000 0.766 377 S HN 2.022 nan 8.310 nan 0.000 0.533 378 G N 1.100 109.960 108.800 0.099 0.000 2.254 378 G HA2 -0.280 3.681 3.960 0.002 0.000 0.225 378 G HA3 -0.280 3.681 3.960 0.002 0.000 0.225 378 G C 0.055 175.013 174.900 0.097 0.000 1.003 378 G CA 0.023 45.175 45.100 0.087 0.000 0.622 378 G HN 0.742 nan 8.290 nan 0.000 0.507 379 K N 1.495 121.927 120.400 0.053 0.000 2.485 379 K HA 0.314 4.635 4.320 0.002 0.000 0.277 379 K C 0.636 177.202 176.600 -0.055 0.000 0.990 379 K CA -0.185 56.112 56.287 0.018 0.000 0.994 379 K CB 0.202 32.704 32.500 0.003 0.000 0.906 379 K HN 0.378 nan 8.250 nan 0.000 0.488 380 R N 2.033 122.449 120.500 -0.140 0.000 2.442 380 R HA 0.148 4.489 4.340 0.002 0.000 0.291 380 R C -0.514 175.547 176.300 -0.398 0.000 1.069 380 R CA -0.386 55.464 56.100 -0.416 0.000 1.022 380 R CB 1.226 31.241 30.300 -0.475 0.000 0.976 380 R HN 0.391 nan 8.270 nan 0.000 0.443 381 V N 4.768 124.414 119.914 -0.447 0.000 2.604 381 V HA 0.417 4.539 4.120 0.002 0.000 0.305 381 V C -1.322 174.585 176.094 -0.310 0.000 1.043 381 V CA -0.750 61.379 62.300 -0.285 0.000 0.888 381 V CB 1.187 32.924 31.823 -0.144 0.000 0.995 381 V HN 0.606 nan 8.190 nan 0.000 0.429 382 Y N 7.139 127.440 120.300 0.002 0.000 2.310 382 Y HA 0.694 5.245 4.550 0.002 0.000 0.326 382 Y C -0.022 175.949 175.900 0.119 0.000 1.151 382 Y CA 0.035 58.140 58.100 0.008 0.000 1.195 382 Y CB 1.370 39.791 38.460 -0.064 0.000 1.210 382 Y HN 0.815 nan 8.280 nan 0.000 0.483 383 Y N -0.479 119.880 120.300 0.098 0.000 2.609 383 Y HA 0.684 5.235 4.550 0.002 0.000 0.336 383 Y C -2.020 173.938 175.900 0.098 0.000 1.129 383 Y CA -2.028 56.119 58.100 0.078 0.000 1.040 383 Y CB 0.726 39.211 38.460 0.041 0.000 1.310 383 Y HN 0.438 nan 8.280 nan 0.000 0.460 384 L N 2.748 124.030 121.223 0.098 0.000 2.326 384 L HA 0.634 4.975 4.340 0.002 0.000 0.278 384 L C 0.275 177.336 176.870 0.318 0.000 1.092 384 L CA -0.157 54.734 54.840 0.084 0.000 0.810 384 L CB 1.610 43.728 42.059 0.099 0.000 1.153 384 L HN 0.990 nan 8.230 nan 0.000 0.439 385 T N 2.974 117.686 114.554 0.265 0.000 2.696 385 T HA 0.788 5.139 4.350 0.002 0.000 0.291 385 T C -1.238 173.624 174.700 0.270 0.000 1.095 385 T CA -0.654 61.702 62.100 0.426 0.000 1.026 385 T CB 1.705 70.775 68.868 0.336 0.000 1.390 385 T HN 0.793 nan 8.240 nan 0.000 0.513 386 R N 0.415 121.007 120.500 0.152 0.000 2.733 386 R HA 0.467 4.808 4.340 0.002 0.000 0.272 386 R C -1.460 174.702 176.300 -0.231 0.000 1.029 386 R CA -1.014 55.044 56.100 -0.070 0.000 0.888 386 R CB 0.402 30.586 30.300 -0.194 0.000 1.251 386 R HN 0.518 nan 8.270 nan 0.000 0.464 387 D N 1.797 122.055 120.400 -0.237 0.000 2.487 387 D HA 0.031 4.672 4.640 0.002 0.000 0.243 387 D C -1.311 174.637 176.300 -0.587 0.000 1.154 387 D CA -1.130 52.681 54.000 -0.315 0.000 0.876 387 D CB 1.237 41.924 40.800 -0.188 0.000 1.161 387 D HN 0.316 nan 8.370 nan 0.000 0.478 388 P HA -0.026 nan 4.420 nan 0.000 0.245 388 P C 1.198 178.155 177.300 -0.572 0.000 1.212 388 P CA 0.260 62.667 63.100 -1.155 0.000 0.774 388 P CB 0.280 31.250 31.700 -1.216 0.000 0.999 389 T N 0.035 114.384 114.554 -0.341 0.000 2.607 389 T HA -0.152 4.199 4.350 0.002 0.000 0.267 389 T C 1.778 176.405 174.700 -0.121 0.000 1.049 389 T CA 2.526 64.525 62.100 -0.169 0.000 1.162 389 T CB -1.179 67.634 68.868 -0.091 0.000 0.863 389 T HN 0.206 nan 8.240 nan 0.000 0.424 390 T N 2.216 116.700 114.554 -0.116 0.000 2.708 390 T HA -0.053 4.298 4.350 0.002 0.000 0.266 390 T C -0.548 174.099 174.700 -0.088 0.000 1.037 390 T CA 1.233 63.293 62.100 -0.067 0.000 1.146 390 T CB -1.287 67.575 68.868 -0.010 0.000 0.865 390 T HN 0.336 nan 8.240 nan 0.000 0.435 391 P HA -0.057 nan 4.420 nan 0.000 0.216 391 P C 1.499 178.814 177.300 0.025 0.000 1.154 391 P CA 1.057 64.128 63.100 -0.048 0.000 0.865 391 P CB -0.206 31.392 31.700 -0.170 0.000 0.789 392 L N -1.549 119.645 121.223 -0.047 0.000 2.109 392 L HA -0.068 4.273 4.340 0.002 0.000 0.207 392 L C 2.497 179.404 176.870 0.062 0.000 1.086 392 L CA 1.279 56.127 54.840 0.014 0.000 0.760 392 L CB -1.077 40.953 42.059 -0.048 0.000 0.910 392 L HN -0.066 nan 8.230 nan 0.000 0.437 393 A N 0.292 123.135 122.820 0.040 0.000 1.933 393 A HA -0.202 4.119 4.320 0.002 0.000 0.218 393 A C 2.365 180.019 177.584 0.117 0.000 1.175 393 A CA 1.481 53.564 52.037 0.077 0.000 0.628 393 A CB -0.410 18.612 19.000 0.037 0.000 0.814 393 A HN 0.337 nan 8.150 nan 0.000 0.444 394 R N -0.740 119.805 120.500 0.076 0.000 2.093 394 R HA 0.068 4.410 4.340 0.002 0.000 0.224 394 R C 2.462 178.924 176.300 0.270 0.000 1.101 394 R CA 0.920 57.087 56.100 0.111 0.000 0.979 394 R CB -0.400 29.904 30.300 0.007 0.000 0.877 394 R HN 0.487 nan 8.270 nan 0.000 0.441 395 A N 1.496 124.499 122.820 0.305 0.000 1.940 395 A HA -0.144 4.177 4.320 0.002 0.000 0.219 395 A C 2.352 180.188 177.584 0.420 0.000 1.176 395 A CA 1.783 54.129 52.037 0.514 0.000 0.631 395 A CB -0.546 18.757 19.000 0.505 0.000 0.814 395 A HN 0.387 nan 8.150 nan 0.000 0.446 396 A N -1.571 121.396 122.820 0.246 0.000 1.898 396 A HA -0.141 4.180 4.320 0.002 0.000 0.216 396 A C 2.089 179.787 177.584 0.191 0.000 1.181 396 A CA 1.269 53.404 52.037 0.164 0.000 0.620 396 A CB -0.774 18.304 19.000 0.130 0.000 0.819 396 A HN 0.823 nan 8.150 nan 0.000 0.442 397 W N 1.065 122.413 121.300 0.079 0.000 2.381 397 W HA -0.124 4.538 4.660 0.002 0.000 0.301 397 W C 1.630 178.203 176.519 0.090 0.000 1.205 397 W CA 1.871 59.249 57.345 0.055 0.000 1.285 397 W CB -0.265 29.210 29.460 0.026 0.000 1.133 397 W HN 0.544 nan 8.180 nan 0.000 0.521 398 E N -0.826 119.647 120.200 0.455 0.000 2.347 398 E HA -0.123 4.228 4.350 0.002 0.000 0.196 398 E C 1.917 178.728 176.600 0.351 0.000 1.008 398 E CA 1.403 58.056 56.400 0.421 0.000 0.852 398 E CB -0.137 29.869 29.700 0.509 0.000 0.783 398 E HN 0.082 nan 8.360 nan 0.000 0.505 399 T N 0.302 115.039 114.554 0.305 0.000 2.867 399 T HA -0.070 4.282 4.350 0.002 0.000 0.268 399 T C 1.757 176.459 174.700 0.003 0.000 1.057 399 T CA 1.207 63.406 62.100 0.165 0.000 1.136 399 T CB 0.080 69.051 68.868 0.171 0.000 0.874 399 T HN 0.220 nan 8.240 nan 0.000 0.466 400 A N 0.081 122.864 122.820 -0.062 0.000 2.229 400 A HA 0.345 4.666 4.320 0.002 0.000 0.211 400 A C 0.993 178.452 177.584 -0.207 0.000 1.193 400 A CA -0.038 51.899 52.037 -0.166 0.000 0.879 400 A CB 0.522 19.378 19.000 -0.240 0.000 0.911 400 A HN 0.091 nan 8.150 nan 0.000 0.492 401 R N 0.668 121.073 120.500 -0.158 0.000 2.628 401 R HA 0.331 4.672 4.340 0.002 0.000 0.288 401 R C -1.505 174.792 176.300 -0.006 0.000 0.980 401 R CA -0.605 55.440 56.100 -0.092 0.000 0.891 401 R CB 0.859 31.157 30.300 -0.005 0.000 1.188 401 R HN 0.379 nan 8.270 nan 0.000 0.450 402 H N 1.830 120.977 119.070 0.127 0.000 2.767 402 H HA 0.153 4.710 4.556 0.002 0.000 0.316 402 H C 0.393 175.796 175.328 0.126 0.000 1.059 402 H CA 0.365 56.490 56.048 0.129 0.000 1.461 402 H CB 0.941 30.752 29.762 0.080 0.000 1.475 402 H HN 0.531 nan 8.280 nan 0.000 0.531 403 T N 0.419 115.120 114.554 0.245 0.000 2.932 403 T HA 0.263 4.614 4.350 0.002 0.000 0.289 403 T C -1.681 173.055 174.700 0.060 0.000 1.039 403 T CA -1.876 60.309 62.100 0.142 0.000 1.024 403 T CB 2.352 71.299 68.868 0.130 0.000 1.090 403 T HN 0.249 nan 8.240 nan 0.000 0.496 404 P HA 0.146 nan 4.420 nan 0.000 0.225 404 P C -0.043 177.241 177.300 -0.027 0.000 1.156 404 P CA 0.199 63.273 63.100 -0.045 0.000 0.787 404 P CB 0.184 31.847 31.700 -0.063 0.000 0.802 405 V N 1.933 121.830 119.914 -0.029 0.000 2.444 405 V HA 0.236 4.357 4.120 0.002 0.000 0.294 405 V C -0.125 175.924 176.094 -0.076 0.000 1.022 405 V CA -0.761 61.509 62.300 -0.050 0.000 0.850 405 V CB 1.563 33.357 31.823 -0.049 0.000 0.992 405 V HN -0.004 nan 8.190 nan 0.000 0.426 406 N N 3.141 121.745 118.700 -0.161 0.000 2.602 406 N HA 0.067 4.808 4.740 0.002 0.000 0.238 406 N C 1.360 176.625 175.510 -0.408 0.000 1.084 406 N CA 0.184 53.050 53.050 -0.306 0.000 0.952 406 N CB 1.664 39.827 38.487 -0.540 0.000 1.244 406 N HN 0.825 nan 8.380 nan 0.000 0.512 407 S N 2.253 117.841 115.700 -0.188 0.000 2.399 407 S HA -0.113 4.359 4.470 0.002 0.000 0.231 407 S C 1.859 176.402 174.600 -0.094 0.000 1.022 407 S CA 0.224 58.362 58.200 -0.104 0.000 0.983 407 S CB -0.380 62.812 63.200 -0.013 0.000 0.803 407 S HN 0.788 nan 8.310 nan 0.000 0.480 408 W N 1.210 122.426 121.300 -0.140 0.000 2.363 408 W HA -0.023 4.638 4.660 0.002 0.000 0.296 408 W C 1.693 178.130 176.519 -0.136 0.000 1.212 408 W CA 0.468 57.683 57.345 -0.216 0.000 1.260 408 W CB -1.038 27.891 29.460 -0.885 0.000 1.131 408 W HN 0.361 nan 8.180 nan 0.000 0.530 409 L N 2.801 123.354 121.223 -1.116 0.000 2.072 409 L HA 0.168 4.509 4.340 0.002 0.000 0.205 409 L C 2.680 179.352 176.870 -0.331 0.000 1.079 409 L CA 2.700 56.974 54.840 -0.944 0.000 0.752 409 L CB -1.373 39.886 42.059 -1.333 0.000 0.906 409 L HN 0.051 nan 8.230 nan 0.000 0.436 410 G N -0.649 107.988 108.800 -0.272 0.000 2.418 410 G HA2 -0.304 3.658 3.960 0.002 0.000 0.217 410 G HA3 -0.304 3.658 3.960 0.002 0.000 0.217 410 G C 1.472 176.393 174.900 0.035 0.000 1.158 410 G CA 0.763 45.801 45.100 -0.104 0.000 0.771 410 G HN 0.429 nan 8.290 nan 0.000 0.545 411 N N 0.510 119.285 118.700 0.125 0.000 2.244 411 N HA -0.010 4.731 4.740 0.002 0.000 0.183 411 N C 2.228 177.889 175.510 0.251 0.000 1.016 411 N CA 0.577 53.821 53.050 0.323 0.000 0.866 411 N CB -0.143 38.589 38.487 0.408 0.000 0.980 411 N HN 0.349 nan 8.380 nan 0.000 0.430 412 I N 0.813 121.488 120.570 0.175 0.000 2.252 412 I HA -0.215 3.957 4.170 0.002 0.000 0.245 412 I C 1.981 178.152 176.117 0.090 0.000 1.102 412 I CA 0.855 62.239 61.300 0.139 0.000 1.385 412 I CB -0.115 38.038 38.000 0.255 0.000 1.064 412 I HN 0.038 nan 8.210 nan 0.000 0.414 413 I N 0.021 120.649 120.570 0.096 0.000 2.179 413 I HA -0.321 3.850 4.170 0.002 0.000 0.242 413 I C 2.584 178.803 176.117 0.169 0.000 1.088 413 I CA 1.583 62.958 61.300 0.125 0.000 1.357 413 I CB -0.241 37.805 38.000 0.077 0.000 1.051 413 I HN 0.197 nan 8.210 nan 0.000 0.409 414 M N -0.808 118.831 119.600 0.065 0.000 2.123 414 M HA -0.158 4.323 4.480 0.002 0.000 0.263 414 M C 0.902 177.072 176.300 -0.216 0.000 1.069 414 M CA 1.872 57.118 55.300 -0.089 0.000 1.133 414 M CB -0.122 32.341 32.600 -0.229 0.000 1.356 414 M HN 0.141 nan 8.290 nan 0.000 0.415 415 Y N -0.776 119.540 120.300 0.027 0.000 2.751 415 Y HA 0.430 4.981 4.550 0.002 0.000 0.289 415 Y C 1.619 177.279 175.900 -0.400 0.000 1.110 415 Y CA -0.390 57.617 58.100 -0.154 0.000 1.251 415 Y CB -0.799 37.524 38.460 -0.229 0.000 1.178 415 Y HN 0.126 nan 8.280 nan 0.000 0.540 416 A N 1.172 123.796 122.820 -0.327 0.000 1.948 416 A HA -0.156 4.166 4.320 0.002 0.000 0.220 416 A C -0.407 176.882 177.584 -0.492 0.000 1.177 416 A CA 1.585 53.373 52.037 -0.415 0.000 0.636 416 A CB -1.328 17.404 19.000 -0.447 0.000 0.815 416 A HN 0.279 nan 8.150 nan 0.000 0.449 417 P HA 0.040 nan 4.420 nan 0.000 0.241 417 P C 0.662 177.677 177.300 -0.474 0.000 1.191 417 P CA 1.120 63.937 63.100 -0.472 0.000 0.771 417 P CB -0.590 30.853 31.700 -0.428 0.000 0.929 418 T N -2.390 111.880 114.554 -0.474 0.000 2.860 418 T HA 0.141 4.493 4.350 0.002 0.000 0.299 418 T C 1.117 175.354 174.700 -0.771 0.000 1.045 418 T CA -0.632 61.128 62.100 -0.567 0.000 1.071 418 T CB 0.647 69.056 68.868 -0.764 0.000 0.985 418 T HN -0.161 nan 8.240 nan 0.000 0.537 419 L N 1.614 122.290 121.223 -0.912 0.000 2.027 419 L HA 0.099 4.441 4.340 0.002 0.000 0.206 419 L C 2.402 178.936 176.870 -0.560 0.000 1.074 419 L CA 1.435 55.721 54.840 -0.922 0.000 0.745 419 L CB -0.873 40.599 42.059 -0.977 0.000 0.898 419 L HN 0.917 nan 8.230 nan 0.000 0.433 420 W N -0.756 120.330 121.300 -0.358 0.000 2.436 420 W HA 0.100 4.761 4.660 0.002 0.000 0.284 420 W C 1.873 178.256 176.519 -0.228 0.000 1.225 420 W CA 0.695 57.872 57.345 -0.280 0.000 1.271 420 W CB -1.152 28.180 29.460 -0.213 0.000 1.114 420 W HN 0.311 nan 8.180 nan 0.000 0.559 421 A N 1.811 124.179 122.820 -0.754 0.000 1.929 421 A HA -0.065 4.256 4.320 0.002 0.000 0.216 421 A C 2.247 179.677 177.584 -0.257 0.000 1.176 421 A CA 1.321 53.056 52.037 -0.502 0.000 0.628 421 A CB -0.669 17.862 19.000 -0.782 0.000 0.816 421 A HN 0.265 nan 8.150 nan 0.000 0.444 422 R N -0.945 119.315 120.500 -0.401 0.000 2.062 422 R HA 0.051 4.392 4.340 0.002 0.000 0.229 422 R C 2.235 178.358 176.300 -0.294 0.000 1.128 422 R CA 1.713 57.594 56.100 -0.364 0.000 0.960 422 R CB -0.328 29.596 30.300 -0.626 0.000 0.855 422 R HN 0.495 nan 8.270 nan 0.000 0.432 423 M N -0.298 119.004 119.600 -0.496 0.000 2.236 423 M HA -0.007 4.474 4.480 0.002 0.000 0.266 423 M C 1.955 178.218 176.300 -0.062 0.000 1.070 423 M CA 1.448 56.542 55.300 -0.343 0.000 1.137 423 M CB 0.123 32.456 32.600 -0.445 0.000 1.378 423 M HN 0.126 nan 8.290 nan 0.000 0.426 424 I N -0.688 119.693 120.570 -0.315 0.000 2.900 424 I HA -0.097 4.074 4.170 0.002 0.000 0.251 424 I C 2.107 178.068 176.117 -0.259 0.000 1.102 424 I CA 0.438 61.287 61.300 -0.752 0.000 1.457 424 I CB -0.224 37.251 38.000 -0.875 0.000 1.285 424 I HN 0.146 nan 8.210 nan 0.000 0.459 425 L N 0.303 121.552 121.223 0.043 0.000 2.027 425 L HA -0.162 4.180 4.340 0.002 0.000 0.206 425 L C 2.676 179.847 176.870 0.502 0.000 1.074 425 L CA 1.521 56.578 54.840 0.362 0.000 0.745 425 L CB -0.396 41.922 42.059 0.433 0.000 0.898 425 L HN 0.278 nan 8.230 nan 0.000 0.433 426 M N -0.818 119.038 119.600 0.426 0.000 2.086 426 M HA -0.177 4.305 4.480 0.002 0.000 0.261 426 M C 2.336 179.136 176.300 0.834 0.000 1.067 426 M CA 2.019 57.680 55.300 0.602 0.000 1.116 426 M CB -0.682 32.082 32.600 0.274 0.000 1.348 426 M HN 0.240 nan 8.290 nan 0.000 0.407 427 T N -1.127 113.892 114.554 0.774 0.000 2.635 427 T HA -0.255 4.096 4.350 0.002 0.000 0.267 427 T C 1.683 176.662 174.700 0.464 0.000 1.040 427 T CA 2.103 64.613 62.100 0.684 0.000 1.156 427 T CB -0.638 68.662 68.868 0.720 0.000 0.863 427 T HN 0.471 nan 8.240 nan 0.000 0.430 428 H N 0.319 119.547 119.070 0.264 0.000 2.321 428 H HA -0.007 4.550 4.556 0.002 0.000 0.300 428 H C 1.777 176.960 175.328 -0.241 0.000 1.087 428 H CA 1.587 57.650 56.048 0.024 0.000 1.319 428 H CB -0.456 29.176 29.762 -0.216 0.000 1.379 428 H HN 0.364 nan 8.280 nan 0.000 0.501 429 F N -1.284 118.600 119.950 -0.110 0.000 2.293 429 F HA 0.033 4.561 4.527 0.002 0.000 0.297 429 F C 1.906 177.494 175.800 -0.353 0.000 1.089 429 F CA 0.393 58.076 58.000 -0.528 0.000 1.377 429 F CB -0.478 37.789 39.000 -1.222 0.000 1.051 429 F HN 0.133 nan 8.300 nan 0.000 0.511 430 F N -0.336 119.678 119.950 0.106 0.000 2.234 430 F HA -0.207 4.321 4.527 0.002 0.000 0.299 430 F C 2.762 178.571 175.800 0.015 0.000 1.087 430 F CA 1.554 59.635 58.000 0.134 0.000 1.340 430 F CB -0.843 38.336 39.000 0.298 0.000 1.031 430 F HN -0.061 nan 8.300 nan 0.000 0.500 431 S N 0.500 116.258 115.700 0.097 0.000 2.356 431 S HA -0.198 4.273 4.470 0.002 0.000 0.223 431 S C 2.149 176.695 174.600 -0.090 0.000 1.032 431 S CA 1.532 59.719 58.200 -0.021 0.000 1.005 431 S CB -0.535 62.632 63.200 -0.055 0.000 0.867 431 S HN 0.333 nan 8.310 nan 0.000 0.449 432 I N 1.252 121.700 120.570 -0.203 0.000 2.163 432 I HA -0.196 3.976 4.170 0.002 0.000 0.243 432 I C 2.326 178.397 176.117 -0.077 0.000 1.085 432 I CA 1.281 62.470 61.300 -0.184 0.000 1.347 432 I CB -0.324 37.504 38.000 -0.287 0.000 1.044 432 I HN 0.338 nan 8.210 nan 0.000 0.408 433 L N -0.127 121.054 121.223 -0.069 0.000 2.046 433 L HA -0.227 4.115 4.340 0.002 0.000 0.208 433 L C 2.544 179.427 176.870 0.022 0.000 1.077 433 L CA 1.252 56.079 54.840 -0.021 0.000 0.747 433 L CB -0.515 41.492 42.059 -0.088 0.000 0.896 433 L HN 0.282 nan 8.230 nan 0.000 0.432 434 L N -0.245 121.004 121.223 0.044 0.000 2.012 434 L HA -0.242 4.100 4.340 0.002 0.000 0.210 434 L C 2.852 179.734 176.870 0.021 0.000 1.073 434 L CA 1.397 56.269 54.840 0.052 0.000 0.748 434 L CB -0.626 41.466 42.059 0.055 0.000 0.891 434 L HN 0.266 nan 8.230 nan 0.000 0.431 435 A N -1.186 121.633 122.820 -0.001 0.000 1.972 435 A HA -0.177 4.144 4.320 0.002 0.000 0.219 435 A C 2.025 179.611 177.584 0.003 0.000 1.169 435 A CA 1.231 53.262 52.037 -0.009 0.000 0.635 435 A CB -0.187 18.795 19.000 -0.029 0.000 0.810 435 A HN 0.430 nan 8.150 nan 0.000 0.446 436 Q N -1.194 118.613 119.800 0.012 0.000 2.319 436 Q HA 0.110 4.452 4.340 0.002 0.000 0.202 436 Q C -0.112 175.907 176.000 0.031 0.000 0.896 436 Q CA 0.511 56.329 55.803 0.026 0.000 0.942 436 Q CB 0.191 28.954 28.738 0.042 0.000 1.083 436 Q HN 0.805 nan 8.270 nan 0.000 0.510 437 E N 0.940 121.158 120.200 0.031 0.000 2.389 437 E HA -0.246 4.105 4.350 0.002 0.000 0.243 437 E C -0.448 176.178 176.600 0.044 0.000 1.154 437 E CA 0.326 56.749 56.400 0.038 0.000 0.723 437 E CB -0.747 28.971 29.700 0.030 0.000 1.261 437 E HN 0.368 nan 8.360 nan 0.000 0.390 438 Q N -0.249 119.580 119.800 0.048 0.000 2.182 438 Q HA 0.120 4.462 4.340 0.002 0.000 0.270 438 Q C 1.047 177.083 176.000 0.060 0.000 0.861 438 Q CA -0.581 55.255 55.803 0.055 0.000 1.098 438 Q CB 0.474 29.249 28.738 0.063 0.000 1.188 438 Q HN 0.247 nan 8.270 nan 0.000 0.464 439 L N 0.870 122.134 121.223 0.067 0.000 2.083 439 L HA -0.170 4.172 4.340 0.002 0.000 0.209 439 L C 1.593 178.518 176.870 0.091 0.000 1.083 439 L CA 1.966 56.857 54.840 0.086 0.000 0.752 439 L CB -0.245 41.899 42.059 0.141 0.000 0.899 439 L HN 0.340 nan 8.230 nan 0.000 0.433 440 E N -1.014 119.233 120.200 0.078 0.000 2.489 440 E HA -0.045 4.307 4.350 0.002 0.000 0.193 440 E C 0.660 177.298 176.600 0.063 0.000 1.057 440 E CA -0.139 56.303 56.400 0.071 0.000 0.866 440 E CB 0.210 29.946 29.700 0.059 0.000 0.916 440 E HN 0.238 nan 8.360 nan 0.000 0.500 441 K N 2.049 122.487 120.400 0.063 0.000 2.316 441 K HA 0.273 4.594 4.320 0.002 0.000 0.289 441 K C -0.446 176.193 176.600 0.064 0.000 1.070 441 K CA -0.283 56.039 56.287 0.057 0.000 0.928 441 K CB 0.689 33.220 32.500 0.052 0.000 1.039 441 K HN -0.074 nan 8.250 nan 0.000 0.480 442 A N 5.438 128.295 122.820 0.062 0.000 2.511 442 A HA 0.236 4.558 4.320 0.002 0.000 0.242 442 A C -0.402 177.218 177.584 0.061 0.000 1.069 442 A CA 0.001 52.078 52.037 0.066 0.000 0.763 442 A CB 0.076 19.122 19.000 0.076 0.000 1.001 442 A HN 0.778 nan 8.150 nan 0.000 0.498 443 L N 2.198 123.447 121.223 0.043 0.000 2.365 443 L HA 0.344 4.685 4.340 0.002 0.000 0.273 443 L C -0.825 176.046 176.870 0.002 0.000 1.000 443 L CA -1.059 53.789 54.840 0.015 0.000 0.819 443 L CB 2.030 44.072 42.059 -0.027 0.000 1.284 443 L HN 0.589 nan 8.230 nan 0.000 0.418 444 D N 1.744 122.155 120.400 0.020 0.000 2.390 444 D HA 0.375 5.017 4.640 0.002 0.000 0.249 444 D C -0.301 175.972 176.300 -0.046 0.000 1.144 444 D CA 0.157 54.179 54.000 0.037 0.000 0.880 444 D CB 1.085 41.931 40.800 0.076 0.000 1.182 444 D HN 0.602 nan 8.370 nan 0.000 0.451 445 C N 0.921 120.202 119.300 -0.033 0.000 3.323 445 C HA 0.683 5.145 4.460 0.002 0.000 0.324 445 C C -1.282 173.704 174.990 -0.006 0.000 1.428 445 C CA -0.837 58.130 59.018 -0.085 0.000 1.368 445 C CB 1.369 28.995 27.740 -0.190 0.000 1.731 445 C HN 0.515 nan 8.230 nan 0.000 0.455 446 Q N 0.599 120.385 119.800 -0.023 0.000 2.321 446 Q HA 0.732 5.074 4.340 0.002 0.000 0.270 446 Q C -1.506 174.491 176.000 -0.004 0.000 1.032 446 Q CA -0.296 55.530 55.803 0.038 0.000 0.784 446 Q CB 2.346 31.103 28.738 0.033 0.000 1.264 446 Q HN 0.707 nan 8.270 nan 0.000 0.448 447 I N 2.576 123.147 120.570 0.002 0.000 2.447 447 I HA 0.229 4.401 4.170 0.002 0.000 0.287 447 I C -0.993 175.151 176.117 0.045 0.000 1.023 447 I CA -0.770 60.432 61.300 -0.165 0.000 1.083 447 I CB 1.016 38.627 38.000 -0.648 0.000 1.245 447 I HN 0.563 nan 8.210 nan 0.000 0.434 448 Y N 4.924 125.298 120.300 0.122 0.000 3.168 448 Y HA -0.230 4.321 4.550 0.002 0.000 0.207 448 Y C 1.532 177.447 175.900 0.025 0.000 1.280 448 Y CA 0.795 58.965 58.100 0.117 0.000 1.235 448 Y CB -2.234 36.309 38.460 0.139 0.000 1.370 448 Y HN 1.017 nan 8.280 nan 0.000 0.537 449 G N -2.023 106.895 108.800 0.196 0.000 2.257 449 G HA2 -0.055 3.907 3.960 0.002 0.000 0.267 449 G HA3 -0.055 3.907 3.960 0.002 0.000 0.267 449 G C 0.528 175.498 174.900 0.116 0.000 0.984 449 G CA 0.391 45.563 45.100 0.120 0.000 0.626 449 G HN 1.640 nan 8.290 nan 0.000 0.540 450 A N -0.775 122.146 122.820 0.169 0.000 2.293 450 A HA 0.651 4.972 4.320 0.002 0.000 0.302 450 A C 0.665 178.209 177.584 -0.067 0.000 1.119 450 A CA 0.387 52.453 52.037 0.048 0.000 0.823 450 A CB 1.037 20.101 19.000 0.107 0.000 1.097 450 A HN 1.383 nan 8.150 nan 0.000 0.491 451 C N 1.735 120.879 119.300 -0.259 0.000 2.388 451 C HA 0.746 5.207 4.460 0.002 0.000 0.362 451 C C -1.120 173.565 174.990 -0.509 0.000 1.266 451 C CA -0.298 58.611 59.018 -0.182 0.000 2.028 451 C CB -1.205 26.525 27.740 -0.017 0.000 2.440 451 C HN 0.635 nan 8.230 nan 0.000 0.547 452 Y N 2.681 122.867 120.300 -0.190 0.000 2.442 452 Y HA 0.422 4.973 4.550 0.002 0.000 0.344 452 Y C 0.235 176.063 175.900 -0.120 0.000 0.976 452 Y CA -0.399 57.543 58.100 -0.264 0.000 1.040 452 Y CB 1.813 40.071 38.460 -0.336 0.000 1.228 452 Y HN 0.580 nan 8.280 nan 0.000 0.451 453 S N 4.472 120.190 115.700 0.029 0.000 2.422 453 S HA 0.711 5.182 4.470 0.002 0.000 0.308 453 S C -0.952 173.712 174.600 0.107 0.000 1.097 453 S CA -0.284 57.983 58.200 0.113 0.000 1.099 453 S CB -0.376 62.941 63.200 0.195 0.000 0.976 453 S HN 0.566 nan 8.310 nan 0.000 0.471 454 I N 3.958 124.578 120.570 0.083 0.000 2.533 454 I HA 0.332 4.503 4.170 0.002 0.000 0.290 454 I C -0.265 175.890 176.117 0.064 0.000 1.056 454 I CA -0.644 60.709 61.300 0.088 0.000 1.057 454 I CB 2.220 40.270 38.000 0.084 0.000 1.240 454 I HN 0.601 nan 8.210 nan 0.000 0.423 455 E N 7.334 127.581 120.200 0.079 0.000 2.223 455 E HA 0.150 4.501 4.350 0.002 0.000 0.282 455 E C -1.768 174.895 176.600 0.104 0.000 1.046 455 E CA -1.566 54.883 56.400 0.082 0.000 0.857 455 E CB 0.979 30.726 29.700 0.078 0.000 1.055 455 E HN 0.320 nan 8.360 nan 0.000 0.409 456 P HA -0.223 nan 4.420 nan 0.000 0.218 456 P C 1.068 178.530 177.300 0.269 0.000 1.150 456 P CA 1.189 64.377 63.100 0.147 0.000 0.841 456 P CB 0.185 31.899 31.700 0.023 0.000 0.784 457 L N -0.923 120.433 121.223 0.222 0.000 2.265 457 L HA -0.160 4.181 4.340 0.002 0.000 0.215 457 L C 1.286 178.255 176.870 0.166 0.000 1.117 457 L CA 1.273 56.251 54.840 0.230 0.000 0.782 457 L CB -0.700 41.451 42.059 0.153 0.000 0.914 457 L HN -0.011 nan 8.230 nan 0.000 0.441 458 D N -0.510 119.971 120.400 0.135 0.000 2.340 458 D HA 0.020 4.662 4.640 0.002 0.000 0.220 458 D C 2.204 178.565 176.300 0.101 0.000 1.039 458 D CA 0.247 54.296 54.000 0.081 0.000 0.866 458 D CB 0.287 41.118 40.800 0.051 0.000 0.913 458 D HN 0.285 nan 8.370 nan 0.000 0.523 459 L N 0.943 122.276 121.223 0.183 0.000 2.012 459 L HA -0.154 4.188 4.340 0.002 0.000 0.210 459 L C -0.441 176.548 176.870 0.197 0.000 1.073 459 L CA 1.552 56.522 54.840 0.216 0.000 0.748 459 L CB -1.470 40.791 42.059 0.337 0.000 0.891 459 L HN 0.045 nan 8.230 nan 0.000 0.431 460 P HA -0.192 nan 4.420 nan 0.000 0.215 460 P C 1.363 178.730 177.300 0.111 0.000 1.153 460 P CA 1.223 64.380 63.100 0.096 0.000 0.853 460 P CB 0.056 31.615 31.700 -0.235 0.000 0.788 461 Q N -0.669 119.131 119.800 -0.001 0.000 2.050 461 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 461 Q C 2.177 178.173 176.000 -0.006 0.000 0.980 461 Q CA 1.458 57.243 55.803 -0.030 0.000 0.840 461 Q CB -1.020 27.673 28.738 -0.074 0.000 0.898 461 Q HN 0.266 nan 8.270 nan 0.000 0.424 462 I N -0.169 120.403 120.570 0.003 0.000 2.315 462 I HA -0.232 3.939 4.170 0.002 0.000 0.248 462 I C 1.973 178.138 176.117 0.080 0.000 1.117 462 I CA 0.971 62.250 61.300 -0.035 0.000 1.404 462 I CB -0.245 37.769 38.000 0.022 0.000 1.071 462 I HN 0.182 nan 8.210 nan 0.000 0.419 463 I N 0.667 121.345 120.570 0.180 0.000 2.252 463 I HA -0.284 3.888 4.170 0.002 0.000 0.245 463 I C 2.630 178.836 176.117 0.147 0.000 1.102 463 I CA 1.461 62.890 61.300 0.216 0.000 1.385 463 I CB -0.356 37.726 38.000 0.136 0.000 1.064 463 I HN 0.298 nan 8.210 nan 0.000 0.414 464 E N 1.022 121.333 120.200 0.186 0.000 2.110 464 E HA -0.225 4.126 4.350 0.002 0.000 0.193 464 E C 2.352 178.994 176.600 0.070 0.000 0.988 464 E CA 1.035 57.530 56.400 0.158 0.000 0.804 464 E CB 0.157 29.991 29.700 0.222 0.000 0.745 464 E HN 0.268 nan 8.360 nan 0.000 0.458 465 R N 0.098 120.613 120.500 0.025 0.000 2.075 465 R HA 0.032 4.373 4.340 0.002 0.000 0.226 465 R C 2.379 178.672 176.300 -0.012 0.000 1.114 465 R CA 0.675 56.761 56.100 -0.024 0.000 0.972 465 R CB -0.349 29.881 30.300 -0.116 0.000 0.869 465 R HN 0.341 nan 8.270 nan 0.000 0.437 466 L N -0.119 121.090 121.223 -0.022 0.000 2.478 466 L HA -0.028 4.313 4.340 0.002 0.000 0.223 466 L C 1.270 177.837 176.870 -0.504 0.000 1.140 466 L CA 0.973 55.714 54.840 -0.164 0.000 0.842 466 L CB -0.225 41.723 42.059 -0.186 0.000 0.953 466 L HN 0.288 nan 8.230 nan 0.000 0.452 467 H N -1.406 117.663 119.070 -0.002 0.000 3.838 467 H HA 0.239 4.796 4.556 0.002 0.000 0.255 467 H C 0.946 176.239 175.328 -0.058 0.000 1.074 467 H CA 0.672 56.691 56.048 -0.049 0.000 1.143 467 H CB 1.178 30.865 29.762 -0.124 0.000 1.479 467 H HN 0.200 nan 8.280 nan 0.000 0.644 468 G N 1.437 110.276 108.800 0.064 0.000 2.758 468 G HA2 -0.233 3.728 3.960 0.002 0.000 0.686 468 G HA3 -0.233 3.728 3.960 0.002 0.000 0.686 468 G C 0.616 175.525 174.900 0.015 0.000 1.389 468 G CA -0.092 45.038 45.100 0.050 0.000 0.845 468 G HN 0.205 nan 8.290 nan 0.000 0.572 469 L N 0.977 122.269 121.223 0.114 0.000 2.349 469 L HA -0.114 4.227 4.340 0.002 0.000 0.220 469 L C 3.085 180.027 176.870 0.120 0.000 1.130 469 L CA 2.109 57.096 54.840 0.244 0.000 0.791 469 L CB -0.356 41.871 42.059 0.280 0.000 0.918 469 L HN 0.907 nan 8.230 nan 0.000 0.444 470 S N -0.702 115.003 115.700 0.009 0.000 2.447 470 S HA -0.107 4.364 4.470 0.002 0.000 0.233 470 S C 2.117 176.634 174.600 -0.138 0.000 1.006 470 S CA 0.647 58.828 58.200 -0.032 0.000 0.957 470 S CB -0.206 62.972 63.200 -0.037 0.000 0.773 470 S HN 0.371 nan 8.310 nan 0.000 0.507 471 A N 1.170 123.806 122.820 -0.306 0.000 1.978 471 A HA 0.090 4.411 4.320 0.002 0.000 0.220 471 A C 1.584 178.912 177.584 -0.428 0.000 1.170 471 A CA 1.227 52.970 52.037 -0.490 0.000 0.636 471 A CB -0.925 17.631 19.000 -0.740 0.000 0.810 471 A HN 0.605 nan 8.150 nan 0.000 0.448 472 F N -0.410 119.552 119.950 0.021 0.000 2.797 472 F HA 0.168 4.697 4.527 0.002 0.000 0.302 472 F C 1.816 177.651 175.800 0.058 0.000 1.130 472 F CA 0.727 58.759 58.000 0.054 0.000 1.387 472 F CB 0.069 39.125 39.000 0.094 0.000 1.107 472 F HN 0.091 nan 8.300 nan 0.000 0.577 473 S N -0.820 114.965 115.700 0.142 0.000 2.687 473 S HA 0.291 4.762 4.470 0.002 0.000 0.247 473 S C 0.536 175.186 174.600 0.084 0.000 1.050 473 S CA -0.325 57.951 58.200 0.127 0.000 1.063 473 S CB 0.356 63.620 63.200 0.107 0.000 1.039 473 S HN 0.006 nan 8.310 nan 0.000 0.580 474 L N 3.606 124.803 121.223 -0.043 0.000 2.514 474 L HA 0.211 4.552 4.340 0.002 0.000 0.280 474 L C 0.519 177.295 176.870 -0.157 0.000 1.223 474 L CA 0.528 55.227 54.840 -0.235 0.000 0.864 474 L CB -0.032 41.752 42.059 -0.458 0.000 1.118 474 L HN 0.544 nan 8.230 nan 0.000 0.494 475 H N -1.429 117.439 119.070 -0.335 0.000 2.928 475 H HA 0.339 4.897 4.556 0.002 0.000 0.285 475 H C -0.132 175.073 175.328 -0.205 0.000 1.438 475 H CA -0.720 55.212 56.048 -0.194 0.000 1.176 475 H CB 0.964 30.715 29.762 -0.018 0.000 1.864 475 H HN 0.364 nan 8.280 nan 0.000 0.567 476 S N -0.182 115.569 115.700 0.085 0.000 3.524 476 S HA -0.234 4.237 4.470 0.002 0.000 0.377 476 S C -0.570 174.055 174.600 0.041 0.000 0.949 476 S CA 0.553 58.800 58.200 0.077 0.000 1.264 476 S CB -2.302 60.852 63.200 -0.077 0.000 0.918 476 S HN 0.493 nan 8.310 nan 0.000 0.517 477 Y N 1.586 121.932 120.300 0.077 0.000 2.394 477 Y HA 0.231 4.782 4.550 0.002 0.000 0.351 477 Y C 1.448 177.404 175.900 0.092 0.000 1.272 477 Y CA 0.465 58.607 58.100 0.070 0.000 1.508 477 Y CB 0.373 38.864 38.460 0.050 0.000 1.369 477 Y HN 0.470 nan 8.280 nan 0.000 0.639 478 S N 0.397 116.254 115.700 0.261 0.000 2.616 478 S HA 0.267 4.738 4.470 0.002 0.000 0.277 478 S C -2.154 172.529 174.600 0.139 0.000 1.234 478 S CA -1.335 56.960 58.200 0.159 0.000 1.028 478 S CB 1.529 64.796 63.200 0.112 0.000 0.988 478 S HN 0.379 nan 8.310 nan 0.000 0.522 479 P HA -0.027 nan 4.420 nan 0.000 0.216 479 P C 1.685 179.026 177.300 0.069 0.000 1.150 479 P CA 1.572 64.720 63.100 0.081 0.000 0.843 479 P CB -0.395 31.343 31.700 0.063 0.000 0.787 480 G N -0.151 108.687 108.800 0.063 0.000 2.404 480 G HA2 -0.266 3.695 3.960 0.002 0.000 0.215 480 G HA3 -0.266 3.695 3.960 0.002 0.000 0.215 480 G C 1.674 176.606 174.900 0.054 0.000 1.174 480 G CA 0.832 45.960 45.100 0.047 0.000 0.780 480 G HN 0.257 nan 8.290 nan 0.000 0.537 481 E N 0.753 121.003 120.200 0.084 0.000 2.047 481 E HA -0.048 4.304 4.350 0.002 0.000 0.191 481 E C 2.446 179.096 176.600 0.085 0.000 0.987 481 E CA 0.800 57.262 56.400 0.104 0.000 0.799 481 E CB -0.441 29.372 29.700 0.187 0.000 0.752 481 E HN 0.477 nan 8.360 nan 0.000 0.449 482 I N 0.852 121.477 120.570 0.092 0.000 2.208 482 I HA -0.321 3.850 4.170 0.002 0.000 0.245 482 I C 1.926 178.073 176.117 0.050 0.000 1.097 482 I CA 1.270 62.609 61.300 0.066 0.000 1.363 482 I CB -0.462 37.590 38.000 0.086 0.000 1.051 482 I HN 0.159 nan 8.210 nan 0.000 0.413 483 N N 0.662 119.391 118.700 0.049 0.000 2.069 483 N HA -0.212 4.530 4.740 0.002 0.000 0.191 483 N C 1.881 177.404 175.510 0.021 0.000 1.031 483 N CA 1.260 54.331 53.050 0.036 0.000 0.852 483 N CB -0.391 38.116 38.487 0.033 0.000 1.018 483 N HN 0.273 nan 8.380 nan 0.000 0.423 484 R N 0.566 121.074 120.500 0.014 0.000 2.073 484 R HA -0.062 4.280 4.340 0.002 0.000 0.234 484 R C 1.790 178.071 176.300 -0.031 0.000 1.134 484 R CA 1.138 57.231 56.100 -0.012 0.000 0.952 484 R CB -0.296 29.991 30.300 -0.021 0.000 0.850 484 R HN 0.008 nan 8.270 nan 0.000 0.433 485 V N 1.074 120.976 119.914 -0.020 0.000 2.261 485 V HA -0.246 3.876 4.120 0.002 0.000 0.246 485 V C 2.516 178.607 176.094 -0.005 0.000 1.047 485 V CA 1.974 64.256 62.300 -0.031 0.000 1.015 485 V CB -0.907 30.927 31.823 0.017 0.000 0.642 485 V HN 0.584 nan 8.190 nan 0.000 0.446 486 A N 0.199 123.032 122.820 0.021 0.000 1.892 486 A HA -0.263 4.059 4.320 0.002 0.000 0.218 486 A C 2.466 180.070 177.584 0.033 0.000 1.188 486 A CA 2.646 54.706 52.037 0.039 0.000 0.631 486 A CB -0.914 18.113 19.000 0.045 0.000 0.822 486 A HN 0.562 nan 8.150 nan 0.000 0.447 487 S N -1.171 114.541 115.700 0.020 0.000 2.382 487 S HA -0.222 4.249 4.470 0.002 0.000 0.228 487 S C 2.020 176.629 174.600 0.015 0.000 1.027 487 S CA 1.204 59.415 58.200 0.019 0.000 0.991 487 S CB -1.103 62.103 63.200 0.010 0.000 0.823 487 S HN 0.794 nan 8.310 nan 0.000 0.469 488 C N 2.183 121.478 119.300 -0.008 0.000 2.429 488 C HA 0.050 4.512 4.460 0.002 0.000 0.277 488 C C 2.449 177.445 174.990 0.010 0.000 1.262 488 C CA 0.430 59.434 59.018 -0.022 0.000 1.733 488 C CB -1.618 26.069 27.740 -0.088 0.000 2.010 488 C HN 0.578 nan 8.230 nan 0.000 0.483 489 L N 0.300 121.536 121.223 0.023 0.000 2.046 489 L HA -0.119 4.223 4.340 0.002 0.000 0.208 489 L C 3.027 179.937 176.870 0.067 0.000 1.077 489 L CA 1.673 56.548 54.840 0.059 0.000 0.747 489 L CB -0.872 41.245 42.059 0.098 0.000 0.896 489 L HN 0.368 nan 8.230 nan 0.000 0.432 490 R N 0.391 120.932 120.500 0.068 0.000 2.073 490 R HA -0.186 4.155 4.340 0.002 0.000 0.234 490 R C 2.372 178.757 176.300 0.142 0.000 1.134 490 R CA 1.425 57.578 56.100 0.089 0.000 0.952 490 R CB -0.264 30.080 30.300 0.072 0.000 0.850 490 R HN 0.274 nan 8.270 nan 0.000 0.433 491 K N 0.532 120.999 120.400 0.112 0.000 2.103 491 K HA -0.156 4.165 4.320 0.002 0.000 0.207 491 K C 1.632 178.383 176.600 0.251 0.000 1.048 491 K CA 1.213 57.580 56.287 0.133 0.000 0.930 491 K CB 0.084 32.625 32.500 0.069 0.000 0.716 491 K HN 0.010 nan 8.250 nan 0.000 0.444 492 L N -0.163 121.167 121.223 0.179 0.000 2.375 492 L HA 0.191 4.532 4.340 0.002 0.000 0.215 492 L C 1.078 177.938 176.870 -0.016 0.000 1.108 492 L CA 1.544 56.477 54.840 0.155 0.000 0.830 492 L CB 0.031 42.134 42.059 0.074 0.000 0.959 492 L HN 0.524 nan 8.230 nan 0.000 0.457 493 G N -0.172 108.524 108.800 -0.173 0.000 2.204 493 G HA2 -0.196 3.765 3.960 0.002 0.000 0.244 493 G HA3 -0.196 3.765 3.960 0.002 0.000 0.244 493 G C 0.022 174.806 174.900 -0.193 0.000 1.062 493 G CA 0.160 44.932 45.100 -0.545 0.000 0.798 493 G HN 0.099 nan 8.290 nan 0.000 0.496 494 V N 0.811 120.712 119.914 -0.022 0.000 2.509 494 V HA 0.466 4.587 4.120 0.002 0.000 0.284 494 V C -1.245 174.938 176.094 0.147 0.000 1.047 494 V CA -1.628 60.740 62.300 0.113 0.000 0.952 494 V CB 1.556 33.481 31.823 0.169 0.000 0.988 494 V HN 0.180 nan 8.190 nan 0.000 0.469 495 P HA 0.131 nan 4.420 nan 0.000 0.268 495 P C -2.516 174.896 177.300 0.187 0.000 1.208 495 P CA -0.765 62.351 63.100 0.027 0.000 0.777 495 P CB -0.240 31.280 31.700 -0.299 0.000 0.875 496 P HA 0.075 nan 4.420 nan 0.000 0.272 496 P C 0.903 178.368 177.300 0.276 0.000 1.240 496 P CA -0.016 63.184 63.100 0.166 0.000 0.791 496 P CB 0.625 32.377 31.700 0.087 0.000 0.978 497 L N 0.650 122.051 121.223 0.297 0.000 2.187 497 L HA -0.195 4.147 4.340 0.002 0.000 0.213 497 L C 2.755 179.820 176.870 0.325 0.000 1.100 497 L CA 1.545 56.603 54.840 0.364 0.000 0.765 497 L CB -0.737 41.443 42.059 0.202 0.000 0.904 497 L HN 0.475 nan 8.230 nan 0.000 0.437 498 R N -0.471 120.152 120.500 0.206 0.000 2.092 498 R HA -0.085 4.256 4.340 0.002 0.000 0.231 498 R C 1.987 178.370 176.300 0.138 0.000 1.119 498 R CA 1.232 57.430 56.100 0.164 0.000 0.970 498 R CB -0.991 29.363 30.300 0.091 0.000 0.864 498 R HN 0.117 nan 8.270 nan 0.000 0.440 499 V N 0.707 120.650 119.914 0.047 0.000 2.343 499 V HA -0.204 3.917 4.120 0.002 0.000 0.247 499 V C 1.948 178.015 176.094 -0.044 0.000 1.051 499 V CA 1.900 64.150 62.300 -0.082 0.000 1.036 499 V CB -0.668 30.978 31.823 -0.295 0.000 0.654 499 V HN 0.393 nan 8.190 nan 0.000 0.451 500 W N 0.009 121.418 121.300 0.181 0.000 2.388 500 W HA -0.079 4.582 4.660 0.002 0.000 0.294 500 W C 2.732 179.456 176.519 0.343 0.000 1.212 500 W CA 1.313 58.802 57.345 0.240 0.000 1.271 500 W CB -0.307 29.293 29.460 0.233 0.000 1.126 500 W HN 0.038 nan 8.180 nan 0.000 0.535 501 R N -0.198 120.648 120.500 0.578 0.000 2.091 501 R HA -0.250 4.091 4.340 0.002 0.000 0.238 501 R C 2.096 178.539 176.300 0.238 0.000 1.136 501 R CA 2.168 58.564 56.100 0.494 0.000 0.959 501 R CB -0.694 29.872 30.300 0.443 0.000 0.856 501 R HN 0.226 nan 8.270 nan 0.000 0.437 502 H N 0.335 119.468 119.070 0.105 0.000 2.321 502 H HA -0.035 4.523 4.556 0.002 0.000 0.300 502 H C 1.973 177.290 175.328 -0.020 0.000 1.087 502 H CA 2.199 58.255 56.048 0.013 0.000 1.319 502 H CB 0.086 29.839 29.762 -0.016 0.000 1.379 502 H HN 0.154 nan 8.280 nan 0.000 0.501 503 R N -0.271 120.221 120.500 -0.014 0.000 2.115 503 R HA -0.014 4.327 4.340 0.002 0.000 0.230 503 R C 2.515 178.749 176.300 -0.111 0.000 1.111 503 R CA 0.849 56.897 56.100 -0.088 0.000 0.976 503 R CB -0.206 30.094 30.300 -0.001 0.000 0.870 503 R HN 0.368 nan 8.270 nan 0.000 0.445 504 A N 1.296 124.094 122.820 -0.036 0.000 1.902 504 A HA -0.177 4.144 4.320 0.002 0.000 0.217 504 A C 2.076 179.386 177.584 -0.456 0.000 1.181 504 A CA 1.210 53.090 52.037 -0.260 0.000 0.623 504 A CB -0.328 18.594 19.000 -0.129 0.000 0.818 504 A HN 0.188 nan 8.150 nan 0.000 0.443 505 R N -0.501 119.802 120.500 -0.329 0.000 2.091 505 R HA -0.129 4.212 4.340 0.002 0.000 0.238 505 R C 2.691 178.819 176.300 -0.287 0.000 1.136 505 R CA 1.606 57.528 56.100 -0.296 0.000 0.959 505 R CB -0.368 29.799 30.300 -0.223 0.000 0.856 505 R HN 0.602 nan 8.270 nan 0.000 0.437 506 S N 0.022 115.545 115.700 -0.295 0.000 2.348 506 S HA -0.112 4.359 4.470 0.002 0.000 0.221 506 S C 2.035 176.488 174.600 -0.244 0.000 1.033 506 S CA 1.462 59.514 58.200 -0.247 0.000 1.010 506 S CB -0.244 62.813 63.200 -0.237 0.000 0.891 506 S HN 0.125 nan 8.310 nan 0.000 0.442 507 V N 2.689 122.417 119.914 -0.310 0.000 2.282 507 V HA -0.203 3.918 4.120 0.002 0.000 0.249 507 V C 2.776 178.617 176.094 -0.421 0.000 1.057 507 V CA 2.409 64.489 62.300 -0.367 0.000 1.032 507 V CB -0.953 30.549 31.823 -0.534 0.000 0.645 507 V HN 0.529 nan 8.190 nan 0.000 0.447 508 R N 0.227 120.403 120.500 -0.540 0.000 2.080 508 R HA -0.215 4.126 4.340 0.002 0.000 0.236 508 R C 2.329 178.518 176.300 -0.185 0.000 1.137 508 R CA 1.989 57.880 56.100 -0.348 0.000 0.943 508 R CB -0.562 29.559 30.300 -0.298 0.000 0.846 508 R HN 0.480 nan 8.270 nan 0.000 0.431 509 A N 0.936 123.651 122.820 -0.175 0.000 1.902 509 A HA -0.177 4.145 4.320 0.002 0.000 0.217 509 A C 2.207 179.739 177.584 -0.087 0.000 1.181 509 A CA 1.629 53.597 52.037 -0.115 0.000 0.623 509 A CB -0.464 18.468 19.000 -0.114 0.000 0.818 509 A HN 0.403 nan 8.150 nan 0.000 0.443 510 R N -0.559 119.883 120.500 -0.097 0.000 2.081 510 R HA -0.042 4.300 4.340 0.002 0.000 0.235 510 R C 2.042 178.324 176.300 -0.029 0.000 1.131 510 R CA 1.498 57.562 56.100 -0.059 0.000 0.960 510 R CB -0.497 29.767 30.300 -0.061 0.000 0.856 510 R HN 0.509 nan 8.270 nan 0.000 0.436 511 L N 0.326 121.528 121.223 -0.035 0.000 2.056 511 L HA -0.161 4.181 4.340 0.002 0.000 0.207 511 L C 2.258 179.133 176.870 0.008 0.000 1.078 511 L CA 1.101 55.948 54.840 0.012 0.000 0.749 511 L CB -0.348 41.721 42.059 0.018 0.000 0.901 511 L HN 0.198 nan 8.230 nan 0.000 0.433 512 L N -1.064 120.149 121.223 -0.017 0.000 2.083 512 L HA -0.187 4.155 4.340 0.002 0.000 0.209 512 L C 2.602 179.466 176.870 -0.009 0.000 1.083 512 L CA 0.974 55.806 54.840 -0.013 0.000 0.752 512 L CB -0.489 41.552 42.059 -0.031 0.000 0.899 512 L HN 0.157 nan 8.230 nan 0.000 0.433 513 S N -0.691 115.000 115.700 -0.016 0.000 2.442 513 S HA -0.142 4.329 4.470 0.002 0.000 0.236 513 S C 1.843 176.443 174.600 -0.000 0.000 1.007 513 S CA 0.885 59.077 58.200 -0.012 0.000 0.965 513 S CB -0.110 63.078 63.200 -0.020 0.000 0.773 513 S HN 0.479 nan 8.310 nan 0.000 0.504 514 Q N 0.417 120.223 119.800 0.010 0.000 2.354 514 Q HA 0.235 4.576 4.340 0.002 0.000 0.203 514 Q C 1.343 177.355 176.000 0.022 0.000 0.933 514 Q CA 0.506 56.321 55.803 0.021 0.000 0.901 514 Q CB -0.208 28.552 28.738 0.037 0.000 1.007 514 Q HN 0.506 nan 8.270 nan 0.000 0.495 515 G N 0.470 109.281 108.800 0.019 0.000 2.877 515 G HA2 -0.091 3.871 3.960 0.002 0.000 0.279 515 G HA3 -0.091 3.871 3.960 0.002 0.000 0.279 515 G C 0.427 175.342 174.900 0.026 0.000 1.431 515 G CA -0.051 45.059 45.100 0.018 0.000 0.883 515 G HN 0.715 nan 8.290 nan 0.000 0.547 516 G N -0.682 108.131 108.800 0.022 0.000 2.564 516 G HA2 -0.227 3.735 3.960 0.002 0.000 0.273 516 G HA3 -0.227 3.735 3.960 0.002 0.000 0.273 516 G C 1.223 176.140 174.900 0.028 0.000 1.242 516 G CA 1.292 46.406 45.100 0.023 0.000 0.951 516 G HN 1.501 nan 8.290 nan 0.000 0.564 517 R N 0.181 120.700 120.500 0.031 0.000 2.117 517 R HA -0.071 4.270 4.340 0.002 0.000 0.243 517 R C 3.223 179.563 176.300 0.068 0.000 1.143 517 R CA 2.194 58.317 56.100 0.038 0.000 0.968 517 R CB -0.719 29.609 30.300 0.046 0.000 0.863 517 R HN 0.769 nan 8.270 nan 0.000 0.444 518 A N 1.393 124.264 122.820 0.085 0.000 1.908 518 A HA -0.181 4.141 4.320 0.002 0.000 0.218 518 A C 2.415 180.045 177.584 0.075 0.000 1.181 518 A CA 1.901 54.004 52.037 0.111 0.000 0.627 518 A CB -0.649 18.414 19.000 0.104 0.000 0.818 518 A HN 0.423 nan 8.150 nan 0.000 0.445 519 A N -1.173 121.677 122.820 0.050 0.000 1.902 519 A HA -0.073 4.248 4.320 0.002 0.000 0.217 519 A C 2.299 179.910 177.584 0.045 0.000 1.181 519 A CA 2.278 54.336 52.037 0.035 0.000 0.623 519 A CB -1.355 17.660 19.000 0.025 0.000 0.818 519 A HN 0.439 nan 8.150 nan 0.000 0.443 520 T N -0.454 114.127 114.554 0.045 0.000 2.665 520 T HA -0.247 4.105 4.350 0.002 0.000 0.268 520 T C 1.897 176.630 174.700 0.054 0.000 1.035 520 T CA 1.706 63.838 62.100 0.053 0.000 1.151 520 T CB -0.828 68.014 68.868 -0.044 0.000 0.862 520 T HN 0.582 nan 8.240 nan 0.000 0.438 521 C N 1.258 120.568 119.300 0.017 0.000 2.413 521 C HA -0.025 4.437 4.460 0.002 0.000 0.276 521 C C 3.102 178.082 174.990 -0.016 0.000 1.248 521 C CA 0.602 59.595 59.018 -0.041 0.000 1.742 521 C CB -1.590 26.119 27.740 -0.052 0.000 2.017 521 C HN 0.755 nan 8.230 nan 0.000 0.481 522 G N -0.103 108.726 108.800 0.048 0.000 2.402 522 G HA2 -0.242 3.719 3.960 0.002 0.000 0.216 522 G HA3 -0.242 3.719 3.960 0.002 0.000 0.216 522 G C 1.622 176.556 174.900 0.057 0.000 1.162 522 G CA 1.067 46.227 45.100 0.099 0.000 0.777 522 G HN 0.648 nan 8.290 nan 0.000 0.539 523 K N -0.906 119.508 120.400 0.024 0.000 2.025 523 K HA -0.078 4.244 4.320 0.002 0.000 0.207 523 K C 2.191 178.678 176.600 -0.189 0.000 1.049 523 K CA 1.188 57.438 56.287 -0.061 0.000 0.933 523 K CB -0.267 32.224 32.500 -0.015 0.000 0.714 523 K HN 0.374 nan 8.250 nan 0.000 0.438 524 Y N 0.672 120.811 120.300 -0.269 0.000 2.262 524 Y HA 0.026 4.577 4.550 0.002 0.000 0.295 524 Y C 2.005 177.693 175.900 -0.353 0.000 1.121 524 Y CA 0.797 58.578 58.100 -0.531 0.000 1.144 524 Y CB -0.101 37.746 38.460 -1.021 0.000 1.043 524 Y HN -0.054 nan 8.280 nan 0.000 0.528 525 L N -1.903 119.236 121.223 -0.139 0.000 2.141 525 L HA -0.140 4.202 4.340 0.002 0.000 0.209 525 L C 0.861 177.506 176.870 -0.375 0.000 1.094 525 L CA 1.329 56.033 54.840 -0.227 0.000 0.763 525 L CB -0.343 41.359 42.059 -0.596 0.000 0.908 525 L HN 0.164 nan 8.230 nan 0.000 0.437 526 F N -1.565 118.359 119.950 -0.043 0.000 2.683 526 F HA 0.170 4.699 4.527 0.002 0.000 0.306 526 F C 1.673 177.180 175.800 -0.489 0.000 1.102 526 F CA -0.443 57.324 58.000 -0.389 0.000 1.244 526 F CB -0.516 38.253 39.000 -0.384 0.000 1.029 526 F HN -0.074 nan 8.300 nan 0.000 0.545 527 N N 1.210 119.851 118.700 -0.098 0.000 2.192 527 N HA -0.231 4.510 4.740 0.002 0.000 0.188 527 N C 2.048 177.542 175.510 -0.026 0.000 1.013 527 N CA 2.006 55.008 53.050 -0.079 0.000 0.863 527 N CB -0.240 38.212 38.487 -0.058 0.000 0.990 527 N HN 0.534 nan 8.380 nan 0.000 0.430 528 W N -0.284 121.062 121.300 0.076 0.000 2.392 528 W HA 0.035 4.696 4.660 0.002 0.000 0.279 528 W C 1.533 178.117 176.519 0.108 0.000 1.225 528 W CA 0.755 58.155 57.345 0.091 0.000 1.233 528 W CB -0.929 28.597 29.460 0.109 0.000 1.122 528 W HN 0.057 nan 8.180 nan 0.000 0.561 529 A N 1.661 124.056 122.820 -0.708 0.000 1.968 529 A HA 0.082 4.404 4.320 0.002 0.000 0.217 529 A C 1.330 178.780 177.584 -0.223 0.000 1.169 529 A CA 1.604 53.213 52.037 -0.715 0.000 0.638 529 A CB -1.022 17.374 19.000 -1.006 0.000 0.812 529 A HN 0.170 nan 8.150 nan 0.000 0.446 530 V N -2.688 117.127 119.914 -0.165 0.000 2.837 530 V HA 0.443 4.564 4.120 0.002 0.000 0.310 530 V C 0.816 176.890 176.094 -0.032 0.000 1.059 530 V CA -0.309 61.938 62.300 -0.089 0.000 1.004 530 V CB 1.526 33.289 31.823 -0.100 0.000 1.045 530 V HN 0.529 nan 8.190 nan 0.000 0.465 531 K N 1.028 121.414 120.400 -0.022 0.000 2.044 531 K HA 0.083 4.405 4.320 0.002 0.000 0.204 531 K C 0.786 177.374 176.600 -0.021 0.000 1.049 531 K CA 1.063 57.344 56.287 -0.010 0.000 0.945 531 K CB -0.600 31.897 32.500 -0.004 0.000 0.724 531 K HN 0.650 nan 8.250 nan 0.000 0.440 532 T N 2.807 117.344 114.554 -0.029 0.000 3.185 532 T HA 0.177 4.529 4.350 0.002 0.000 0.287 532 T C -0.539 174.136 174.700 -0.041 0.000 1.051 532 T CA -0.284 61.797 62.100 -0.032 0.000 1.051 532 T CB 0.318 69.167 68.868 -0.031 0.000 1.034 532 T HN 0.016 nan 8.240 nan 0.000 0.685 533 K N 2.867 123.244 120.400 -0.038 0.000 2.416 533 K HA 0.253 4.575 4.320 0.002 0.000 0.283 533 K C 0.028 176.595 176.600 -0.055 0.000 1.037 533 K CA -0.361 55.900 56.287 -0.044 0.000 0.995 533 K CB 0.171 32.653 32.500 -0.031 0.000 0.938 533 K HN 0.307 nan 8.250 nan 0.000 0.475 534 L N 2.676 123.852 121.223 -0.078 0.000 2.452 534 L HA 0.157 4.498 4.340 0.002 0.000 0.267 534 L C 0.322 177.131 176.870 -0.102 0.000 1.188 534 L CA 0.193 54.976 54.840 -0.095 0.000 0.821 534 L CB 0.272 42.252 42.059 -0.131 0.000 1.102 534 L HN 0.429 nan 8.230 nan 0.000 0.470 535 K N 2.033 122.379 120.400 -0.090 0.000 2.258 535 K HA 0.444 4.765 4.320 0.002 0.000 0.284 535 K C -1.222 175.301 176.600 -0.129 0.000 1.051 535 K CA 0.027 56.268 56.287 -0.077 0.000 0.923 535 K CB 0.327 32.803 32.500 -0.040 0.000 1.046 535 K HN 0.475 nan 8.250 nan 0.000 0.474 536 L N 5.612 126.755 121.223 -0.134 0.000 2.264 536 L HA 0.309 4.651 4.340 0.002 0.000 0.287 536 L C 0.039 176.918 176.870 0.015 0.000 1.039 536 L CA -0.842 53.863 54.840 -0.225 0.000 0.829 536 L CB 1.096 42.978 42.059 -0.294 0.000 1.211 536 L HN 0.821 nan 8.230 nan 0.000 0.427 537 T N 0.503 115.112 114.554 0.092 0.000 2.928 537 T HA 0.494 4.845 4.350 0.002 0.000 0.284 537 T C -2.513 172.317 174.700 0.216 0.000 1.008 537 T CA -2.267 59.915 62.100 0.137 0.000 1.057 537 T CB 1.205 70.129 68.868 0.093 0.000 1.018 537 T HN 0.164 nan 8.240 nan 0.000 0.493 538 P HA 0.090 nan 4.420 nan 0.000 0.261 538 P C -0.329 177.005 177.300 0.056 0.000 1.173 538 P CA 0.130 63.296 63.100 0.110 0.000 0.760 538 P CB 0.079 31.821 31.700 0.070 0.000 0.783 539 I N 6.330 126.889 120.570 -0.018 0.000 2.396 539 I HA 0.061 4.232 4.170 0.002 0.000 0.289 539 I C -1.053 175.022 176.117 -0.069 0.000 1.056 539 I CA -1.797 59.429 61.300 -0.123 0.000 1.365 539 I CB 0.907 38.742 38.000 -0.276 0.000 1.407 539 I HN 0.315 nan 8.210 nan 0.000 0.509 540 P HA -0.254 nan 4.420 nan 0.000 0.215 540 P C 1.384 178.653 177.300 -0.051 0.000 1.163 540 P CA 1.472 64.548 63.100 -0.039 0.000 0.894 540 P CB 0.232 31.913 31.700 -0.032 0.000 0.791 541 A N -0.535 122.244 122.820 -0.068 0.000 2.067 541 A HA 0.009 4.331 4.320 0.002 0.000 0.219 541 A C 2.273 179.809 177.584 -0.079 0.000 1.158 541 A CA 1.612 53.608 52.037 -0.068 0.000 0.661 541 A CB -1.398 17.560 19.000 -0.070 0.000 0.801 541 A HN 0.199 nan 8.150 nan 0.000 0.452 542 A N 0.581 123.351 122.820 -0.084 0.000 1.972 542 A HA -0.103 4.219 4.320 0.002 0.000 0.219 542 A C 2.452 179.986 177.584 -0.084 0.000 1.169 542 A CA 2.161 54.148 52.037 -0.084 0.000 0.635 542 A CB -0.842 18.124 19.000 -0.058 0.000 0.810 542 A HN 0.873 nan 8.150 nan 0.000 0.446 543 S N -0.446 115.216 115.700 -0.063 0.000 2.383 543 S HA -0.112 4.359 4.470 0.002 0.000 0.227 543 S C 1.922 176.480 174.600 -0.070 0.000 1.026 543 S CA 0.823 58.989 58.200 -0.057 0.000 0.981 543 S CB -0.340 62.838 63.200 -0.037 0.000 0.818 543 S HN 0.504 nan 8.310 nan 0.000 0.472 544 R N 1.266 121.724 120.500 -0.071 0.000 2.115 544 R HA 0.236 4.577 4.340 0.002 0.000 0.230 544 R C 0.687 176.929 176.300 -0.096 0.000 1.111 544 R CA 0.167 56.225 56.100 -0.071 0.000 0.976 544 R CB -1.139 29.125 30.300 -0.059 0.000 0.870 544 R HN 0.461 nan 8.270 nan 0.000 0.445 545 L N 2.801 123.946 121.223 -0.131 0.000 2.534 545 L HA -0.034 4.307 4.340 0.002 0.000 0.271 545 L C 0.332 177.072 176.870 -0.218 0.000 1.178 545 L CA -0.161 54.568 54.840 -0.186 0.000 0.907 545 L CB 0.065 41.971 42.059 -0.255 0.000 1.164 545 L HN -0.083 nan 8.230 nan 0.000 0.482 546 D N 4.318 124.601 120.400 -0.195 0.000 2.383 546 D HA 0.123 4.765 4.640 0.002 0.000 0.245 546 D C 0.205 176.321 176.300 -0.307 0.000 1.263 546 D CA -0.158 53.732 54.000 -0.184 0.000 0.936 546 D CB 0.734 41.469 40.800 -0.107 0.000 1.053 546 D HN 0.227 nan 8.370 nan 0.000 0.507 547 L N 2.947 123.942 121.223 -0.380 0.000 2.783 547 L HA 0.147 4.489 4.340 0.002 0.000 0.236 547 L C 0.777 177.508 176.870 -0.232 0.000 1.225 547 L CA -0.120 54.362 54.840 -0.598 0.000 1.026 547 L CB -0.702 40.955 42.059 -0.670 0.000 1.314 547 L HN 0.300 nan 8.230 nan 0.000 0.489 548 S N -1.705 113.928 115.700 -0.111 0.000 2.592 548 S HA 0.583 5.054 4.470 0.002 0.000 0.271 548 S C 1.426 176.032 174.600 0.010 0.000 1.326 548 S CA 0.083 58.270 58.200 -0.023 0.000 1.024 548 S CB 1.486 64.674 63.200 -0.021 0.000 0.921 548 S HN 0.562 nan 8.310 nan 0.000 0.527 549 G N 1.318 110.119 108.800 0.001 0.000 2.708 549 G HA2 -0.282 3.679 3.960 0.002 0.000 0.229 549 G HA3 -0.282 3.679 3.960 0.002 0.000 0.229 549 G C -0.118 174.805 174.900 0.037 0.000 1.236 549 G CA 0.209 45.245 45.100 -0.107 0.000 0.749 549 G HN 0.805 nan 8.290 nan 0.000 0.515 550 W N 2.058 123.203 121.300 -0.258 0.000 2.591 550 W HA 0.558 5.219 4.660 0.002 0.000 0.330 550 W C 0.483 176.762 176.519 -0.400 0.000 1.435 550 W CA 0.886 57.921 57.345 -0.518 0.000 1.350 550 W CB -1.150 27.797 29.460 -0.854 0.000 1.434 550 W HN 0.489 nan 8.180 nan 0.000 0.553 551 F N 1.705 121.797 119.950 0.236 0.000 2.890 551 F HA -0.247 4.281 4.527 0.002 0.000 0.333 551 F C 0.479 176.384 175.800 0.176 0.000 1.012 551 F CA -0.155 57.995 58.000 0.249 0.000 1.090 551 F CB -1.981 37.158 39.000 0.232 0.000 1.281 551 F HN 0.195 nan 8.300 nan 0.000 0.786 552 V N -1.599 118.513 119.914 0.329 0.000 3.013 552 V HA 0.690 4.811 4.120 0.002 0.000 0.238 552 V C 1.271 177.510 176.094 0.242 0.000 1.161 552 V CA 1.053 63.488 62.300 0.225 0.000 1.170 552 V CB 0.837 32.758 31.823 0.163 0.000 0.917 552 V HN 0.746 nan 8.190 nan 0.000 0.478 553 A N -0.743 122.174 122.820 0.161 0.000 2.583 553 A HA 0.813 5.134 4.320 0.002 0.000 0.289 553 A C -0.258 176.983 177.584 -0.572 0.000 1.151 553 A CA 0.059 52.047 52.037 -0.082 0.000 0.695 553 A CB 1.120 19.933 19.000 -0.311 0.000 1.290 553 A HN 0.369 nan 8.150 nan 0.000 0.419 554 G N -1.533 106.607 108.800 -1.099 0.000 2.410 554 G HA2 0.558 4.520 3.960 0.002 0.000 0.330 554 G HA3 0.558 4.520 3.960 0.002 0.000 0.330 554 G C -1.106 173.071 174.900 -1.206 0.000 1.142 554 G CA -0.154 43.991 45.100 -1.591 0.000 0.902 554 G HN 0.597 nan 8.290 nan 0.000 0.491 555 Y N 0.491 120.605 120.300 -0.311 0.000 2.750 555 Y HA 0.295 4.846 4.550 0.002 0.000 0.247 555 Y C 1.112 176.962 175.900 -0.084 0.000 1.098 555 Y CA -0.933 57.086 58.100 -0.134 0.000 1.120 555 Y CB 0.535 38.965 38.460 -0.049 0.000 1.210 555 Y HN 0.495 nan 8.280 nan 0.000 0.601 556 S N 1.014 116.706 115.700 -0.014 0.000 2.555 556 S HA 0.350 4.822 4.470 0.002 0.000 0.293 556 S C 1.411 176.049 174.600 0.065 0.000 1.248 556 S CA 1.431 59.655 58.200 0.040 0.000 1.096 556 S CB -0.094 63.133 63.200 0.045 0.000 0.881 556 S HN 1.114 nan 8.310 nan 0.000 0.498 557 G N 3.667 112.507 108.800 0.068 0.000 2.176 557 G HA2 -0.226 3.735 3.960 0.002 0.000 0.253 557 G HA3 -0.226 3.735 3.960 0.002 0.000 0.253 557 G C 0.885 175.831 174.900 0.076 0.000 0.979 557 G CA 0.315 45.459 45.100 0.072 0.000 0.641 557 G HN 1.304 nan 8.290 nan 0.000 0.530 558 G N -0.097 108.756 108.800 0.088 0.000 2.712 558 G HA2 0.356 4.317 3.960 0.002 0.000 0.212 558 G HA3 0.356 4.317 3.960 0.002 0.000 0.212 558 G C 0.517 175.447 174.900 0.050 0.000 1.142 558 G CA 1.181 46.346 45.100 0.109 0.000 0.789 558 G HN 1.434 nan 8.290 nan 0.000 0.535 559 D N -0.677 119.723 120.400 -0.001 0.000 2.778 559 D HA -0.151 4.490 4.640 0.002 0.000 0.246 559 D C -0.362 175.870 176.300 -0.113 0.000 1.107 559 D CA 0.250 54.217 54.000 -0.056 0.000 0.732 559 D CB -1.264 39.513 40.800 -0.038 0.000 1.055 559 D HN 0.093 nan 8.370 nan 0.000 0.429 560 I N 1.587 122.058 120.570 -0.165 0.000 2.474 560 I HA 0.433 4.604 4.170 0.002 0.000 0.294 560 I C -0.175 175.697 176.117 -0.408 0.000 1.005 560 I CA -0.836 60.258 61.300 -0.344 0.000 1.113 560 I CB 1.340 39.026 38.000 -0.523 0.000 1.289 560 I HN 0.162 nan 8.210 nan 0.000 0.436 561 Y N 5.910 125.805 120.300 -0.675 0.000 2.425 561 Y HA 0.562 5.113 4.550 0.002 0.000 0.344 561 Y C -0.707 174.671 175.900 -0.870 0.000 0.969 561 Y CA -0.326 57.387 58.100 -0.645 0.000 1.052 561 Y CB 1.323 39.551 38.460 -0.387 0.000 1.215 561 Y HN 0.542 nan 8.280 nan 0.000 0.451 562 H N 0.000 118.359 119.070 -1.185 0.000 2.539 562 H HA 0.000 4.557 4.556 0.002 0.000 0.296 562 H CA 0.000 55.535 56.048 -0.855 0.000 1.023 562 H CB 0.000 29.399 29.762 -0.604 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496