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 1wf4_1_d DATA FIRST_RESID 3 DATA SEQUENCE AKILVFDEAA RRALERGVNA VANAVKVTLG PRGRNVVLEK KFGSPTITKD DATA SEQUENCE GVTVAKEVEL EDHLENIGAQ LLKEVASKTN DVAGDGTTTA TVLAQAIVRE DATA SEQUENCE GLKNVAAGAN PLALKRGIEK AVEAAVEKIK ALAIPVEDRK AIEEVATISA DATA SEQUENCE NDPEVGKLIA DAMEKVGKEG IITVEESKSL ETELKFVEGY QFDKGYISPY DATA SEQUENCE FVTNPETMEA VLEDAFILIV EKKVSNVREL LPILEQVAQT GKPLLIIAED DATA SEQUENCE VEGEALATLV VNKLRGTLSV AAVKAPGFGD RRKEMLKDIA AVTGGTVISE DATA SEQUENCE ELGFKLENAT LSMLGRAERV RITKDETTIV GGKGKKEDIE ARINGIKKEL DATA SEQUENCE ETTDSEYARE KLQERLAKLA GGVAVIRVGA ATETELKEKK HRFEDALNAT DATA SEQUENCE RAAVEEGIVP GGGVTLLRAI SAVEELIKKL EGDEATGAKI VRRALEEPAR DATA SEQUENCE QIAENAGYEG SVIVQQILAE TKNPRYGFNA ATGEFVDMVE AGIVDPAKVT DATA SEQUENCE RSALQNAASI GALILTTEAV VAEKPEK 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.544 177.584 -0.066 0.000 1.274 3 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 3 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 4 K N 0.247 120.615 120.400 -0.054 0.000 2.139 4 K HA 0.701 5.021 4.320 0.000 0.000 0.243 4 K C -0.869 175.701 176.600 -0.049 0.000 0.983 4 K CA -0.318 55.931 56.287 -0.065 0.000 0.890 4 K CB 2.093 34.562 32.500 -0.052 0.000 1.090 4 K HN 0.574 nan 8.250 nan 0.000 0.445 5 I N 1.177 121.713 120.570 -0.056 0.000 2.534 5 I HA 0.298 4.468 4.170 0.000 0.000 0.288 5 I C -1.541 174.554 176.117 -0.038 0.000 1.077 5 I CA -0.892 60.390 61.300 -0.030 0.000 1.051 5 I CB 1.135 39.116 38.000 -0.032 0.000 1.234 5 I HN 0.384 nan 8.210 nan 0.000 0.425 6 L N 8.126 129.348 121.223 -0.002 0.000 2.277 6 L HA 0.492 4.832 4.340 0.000 0.000 0.284 6 L C -0.660 176.206 176.870 -0.008 0.000 1.028 6 L CA -0.786 54.019 54.840 -0.058 0.000 0.835 6 L CB 1.415 43.491 42.059 0.028 0.000 1.215 6 L HN 0.351 nan 8.230 nan 0.000 0.425 7 V N 3.712 123.547 119.914 -0.132 0.000 2.427 7 V HA 0.467 4.587 4.120 0.000 0.000 0.286 7 V C -0.089 175.933 176.094 -0.121 0.000 1.034 7 V CA -0.283 62.012 62.300 -0.008 0.000 0.893 7 V CB 1.418 33.235 31.823 -0.010 0.000 0.982 7 V HN 0.376 nan 8.190 nan 0.000 0.452 8 F N 0.653 120.604 119.950 0.002 0.000 2.629 8 F HA 0.524 5.051 4.527 0.000 0.000 0.386 8 F C 1.078 176.880 175.800 0.003 0.000 1.135 8 F CA -0.669 57.333 58.000 0.002 0.000 1.116 8 F CB 0.195 39.195 39.000 0.001 0.000 1.426 8 F HN 0.525 nan 8.300 nan 0.000 0.501 9 D N 0.355 120.910 120.400 0.259 0.000 3.386 9 D HA -0.260 4.380 4.640 0.000 0.000 0.179 9 D C 1.532 177.881 176.300 0.082 0.000 1.267 9 D CA 1.590 55.669 54.000 0.132 0.000 0.931 9 D CB -0.059 40.803 40.800 0.103 0.000 0.533 9 D HN 0.576 nan 8.370 nan 0.000 0.543 10 E N -0.133 120.103 120.200 0.060 0.000 2.130 10 E HA -0.208 4.142 4.350 0.000 0.000 0.196 10 E C 1.947 178.572 176.600 0.041 0.000 0.998 10 E CA 1.478 57.903 56.400 0.041 0.000 0.806 10 E CB -0.516 29.203 29.700 0.032 0.000 0.738 10 E HN 0.465 nan 8.360 nan 0.000 0.459 11 A N 1.625 124.477 122.820 0.054 0.000 1.873 11 A HA -0.213 4.107 4.320 0.000 0.000 0.218 11 A C 2.470 180.078 177.584 0.040 0.000 1.193 11 A CA 2.677 54.744 52.037 0.050 0.000 0.629 11 A CB -0.796 18.246 19.000 0.070 0.000 0.826 11 A HN 0.315 nan 8.150 nan 0.000 0.447 12 A N -0.338 122.508 122.820 0.043 0.000 1.845 12 A HA -0.171 4.149 4.320 0.000 0.000 0.215 12 A C 2.235 179.827 177.584 0.013 0.000 1.195 12 A CA 1.613 53.660 52.037 0.017 0.000 0.616 12 A CB -0.571 18.427 19.000 -0.003 0.000 0.832 12 A HN 0.569 nan 8.150 nan 0.000 0.443 13 R N -1.055 119.456 120.500 0.018 0.000 2.103 13 R HA -0.139 4.201 4.340 0.000 0.000 0.242 13 R C 2.369 178.677 176.300 0.013 0.000 1.142 13 R CA 1.418 57.526 56.100 0.013 0.000 0.960 13 R CB -0.391 29.920 30.300 0.017 0.000 0.858 13 R HN 0.301 nan 8.270 nan 0.000 0.439 14 R N 0.767 121.276 120.500 0.016 0.000 2.080 14 R HA -0.075 4.265 4.340 0.000 0.000 0.236 14 R C 2.298 178.604 176.300 0.011 0.000 1.137 14 R CA 1.716 57.824 56.100 0.014 0.000 0.943 14 R CB -1.209 29.100 30.300 0.016 0.000 0.846 14 R HN 0.296 nan 8.270 nan 0.000 0.431 15 A N 1.482 124.309 122.820 0.013 0.000 1.859 15 A HA -0.181 4.139 4.320 0.000 0.000 0.217 15 A C 2.477 180.066 177.584 0.008 0.000 1.198 15 A CA 1.687 53.731 52.037 0.012 0.000 0.629 15 A CB -0.884 18.125 19.000 0.015 0.000 0.830 15 A HN 0.233 nan 8.150 nan 0.000 0.446 16 L N -0.986 120.241 121.223 0.006 0.000 1.990 16 L HA -0.291 4.049 4.340 0.000 0.000 0.213 16 L C 2.757 179.628 176.870 0.003 0.000 1.072 16 L CA 2.204 57.045 54.840 0.003 0.000 0.755 16 L CB -0.724 41.336 42.059 0.001 0.000 0.889 16 L HN 0.672 nan 8.230 nan 0.000 0.432 17 E N 0.287 120.489 120.200 0.004 0.000 2.097 17 E HA -0.280 4.070 4.350 0.000 0.000 0.196 17 E C 2.326 178.927 176.600 0.002 0.000 1.000 17 E CA 1.402 57.804 56.400 0.004 0.000 0.804 17 E CB 0.029 29.732 29.700 0.006 0.000 0.740 17 E HN 0.316 nan 8.360 nan 0.000 0.454 18 R N -0.506 119.996 120.500 0.003 0.000 2.083 18 R HA -0.138 4.202 4.340 0.000 0.000 0.237 18 R C 2.510 178.809 176.300 -0.002 0.000 1.137 18 R CA 1.358 57.458 56.100 0.001 0.000 0.951 18 R CB -0.576 29.725 30.300 0.002 0.000 0.851 18 R HN 0.325 nan 8.270 nan 0.000 0.434 19 G N 0.191 108.990 108.800 -0.002 0.000 2.433 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 19 G C 1.463 176.360 174.900 -0.005 0.000 1.186 19 G CA 0.926 46.023 45.100 -0.006 0.000 0.779 19 G HN 0.148 nan 8.290 nan 0.000 0.543 20 V N 1.844 121.757 119.914 -0.002 0.000 2.252 20 V HA -0.283 3.837 4.120 0.000 0.000 0.249 20 V C 2.688 178.781 176.094 -0.002 0.000 1.056 20 V CA 2.099 64.397 62.300 -0.002 0.000 1.022 20 V CB -0.553 31.270 31.823 0.000 0.000 0.641 20 V HN 0.371 nan 8.190 nan 0.000 0.445 21 N N 0.243 118.942 118.700 -0.001 0.000 2.166 21 N HA -0.133 4.607 4.740 0.000 0.000 0.186 21 N C 1.962 177.470 175.510 -0.003 0.000 1.019 21 N CA 1.613 54.662 53.050 -0.001 0.000 0.856 21 N CB -0.466 38.021 38.487 -0.000 0.000 0.993 21 N HN 0.513 nan 8.380 nan 0.000 0.426 22 A N 1.289 124.106 122.820 -0.005 0.000 1.869 22 A HA -0.172 4.148 4.320 0.000 0.000 0.218 22 A C 2.592 180.171 177.584 -0.008 0.000 1.203 22 A CA 2.012 54.045 52.037 -0.008 0.000 0.638 22 A CB -1.026 17.968 19.000 -0.010 0.000 0.831 22 A HN 0.114 nan 8.150 nan 0.000 0.450 23 V N -0.336 119.574 119.914 -0.008 0.000 2.244 23 V HA -0.213 3.907 4.120 0.000 0.000 0.244 23 V C 3.093 179.183 176.094 -0.006 0.000 1.042 23 V CA 2.026 64.322 62.300 -0.008 0.000 1.006 23 V CB -1.458 30.360 31.823 -0.008 0.000 0.641 23 V HN 0.670 nan 8.190 nan 0.000 0.446 24 A N 0.743 123.561 122.820 -0.004 0.000 1.927 24 A HA -0.293 4.027 4.320 0.000 0.000 0.220 24 A C 1.992 179.575 177.584 -0.001 0.000 1.185 24 A CA 2.401 54.437 52.037 -0.002 0.000 0.639 24 A CB -0.755 18.245 19.000 -0.000 0.000 0.820 24 A HN 0.642 nan 8.150 nan 0.000 0.451 25 N N -0.085 118.614 118.700 -0.002 0.000 2.409 25 N HA 0.023 4.763 4.740 0.000 0.000 0.179 25 N C 1.724 177.232 175.510 -0.003 0.000 1.032 25 N CA 1.205 54.254 53.050 -0.002 0.000 0.898 25 N CB -0.411 38.075 38.487 -0.002 0.000 0.971 25 N HN 0.518 nan 8.380 nan 0.000 0.441 26 A N 0.579 123.396 122.820 -0.005 0.000 1.930 26 A HA 0.014 4.335 4.320 0.000 0.000 0.215 26 A C 2.424 180.004 177.584 -0.007 0.000 1.176 26 A CA 0.787 52.819 52.037 -0.007 0.000 0.632 26 A CB -0.430 18.564 19.000 -0.010 0.000 0.819 26 A HN 0.061 nan 8.150 nan 0.000 0.445 27 V N 1.507 121.418 119.914 -0.005 0.000 2.255 27 V HA -0.283 3.837 4.120 0.000 0.000 0.243 27 V C 2.500 178.594 176.094 -0.001 0.000 1.038 27 V CA 2.284 64.582 62.300 -0.004 0.000 1.008 27 V CB -0.892 30.930 31.823 -0.003 0.000 0.645 27 V HN 0.836 nan 8.190 nan 0.000 0.449 28 K N 0.747 121.147 120.400 0.000 0.000 2.293 28 K HA -0.181 4.139 4.320 0.000 0.000 0.204 28 K C 1.723 178.325 176.600 0.004 0.000 1.045 28 K CA 1.820 58.109 56.287 0.003 0.000 0.933 28 K CB -0.911 31.592 32.500 0.005 0.000 0.736 28 K HN 0.342 nan 8.250 nan 0.000 0.463 29 V N 2.256 122.171 119.914 0.002 0.000 2.828 29 V HA -0.237 3.883 4.120 0.000 0.000 0.260 29 V C 2.529 178.625 176.094 0.003 0.000 1.101 29 V CA 2.139 64.440 62.300 0.003 0.000 1.123 29 V CB -0.994 30.829 31.823 -0.000 0.000 0.704 29 V HN 0.777 nan 8.190 nan 0.000 0.493 30 T N -2.874 111.681 114.554 0.001 0.000 3.039 30 T HA 0.133 4.483 4.350 0.000 0.000 0.250 30 T C 0.784 175.484 174.700 0.000 0.000 1.052 30 T CA -0.232 61.868 62.100 0.000 0.000 1.125 30 T CB -0.184 68.683 68.868 -0.001 0.000 0.908 30 T HN 0.192 nan 8.240 nan 0.000 0.473 31 L N 3.068 124.292 121.223 0.002 0.000 2.693 31 L HA 0.357 4.697 4.340 0.000 0.000 0.292 31 L C 0.954 177.822 176.870 -0.003 0.000 1.243 31 L CA 1.794 56.634 54.840 -0.000 0.000 0.903 31 L CB -1.037 41.024 42.059 0.003 0.000 1.160 31 L HN 0.895 nan 8.230 nan 0.000 0.496 32 G N 3.935 112.728 108.800 -0.013 0.000 2.796 32 G HA2 -0.175 3.785 3.960 0.000 0.000 0.571 32 G HA3 -0.175 3.785 3.960 0.000 0.000 0.571 32 G C -1.858 173.025 174.900 -0.029 0.000 1.370 32 G CA -0.262 44.823 45.100 -0.024 0.000 0.856 32 G HN 0.663 nan 8.290 nan 0.000 0.538 33 P HA -0.058 nan 4.420 nan 0.000 0.221 33 P C 1.331 178.614 177.300 -0.029 0.000 1.150 33 P CA 1.066 64.137 63.100 -0.049 0.000 0.800 33 P CB 0.117 31.770 31.700 -0.079 0.000 0.787 34 R N -0.087 120.406 120.500 -0.011 0.000 2.334 34 R HA 0.226 4.566 4.340 0.000 0.000 0.216 34 R C 1.383 177.690 176.300 0.011 0.000 0.905 34 R CA -0.031 56.075 56.100 0.010 0.000 1.064 34 R CB -0.920 29.407 30.300 0.045 0.000 1.046 34 R HN 0.154 nan 8.270 nan 0.000 0.508 35 G N 1.307 110.109 108.800 0.004 0.000 2.562 35 G HA2 0.048 4.008 3.960 0.000 0.000 0.233 35 G HA3 0.048 4.008 3.960 0.000 0.000 0.233 35 G C -0.075 174.825 174.900 0.001 0.000 1.266 35 G CA -0.183 44.919 45.100 0.004 0.000 0.852 35 G HN 0.171 nan 8.290 nan 0.000 0.581 36 R N 0.079 120.580 120.500 0.002 0.000 2.944 36 R HA 0.381 4.721 4.340 0.000 0.000 0.233 36 R C -0.197 176.100 176.300 -0.004 0.000 1.346 36 R CA -0.929 55.171 56.100 -0.001 0.000 1.082 36 R CB 0.881 31.181 30.300 0.000 0.000 1.434 36 R HN 0.521 nan 8.270 nan 0.000 0.510 37 N N -0.316 118.380 118.700 -0.006 0.000 2.487 37 N HA 0.324 5.064 4.740 0.000 0.000 0.292 37 N C -0.946 174.557 175.510 -0.011 0.000 1.108 37 N CA -0.449 52.596 53.050 -0.009 0.000 0.956 37 N CB 1.727 40.208 38.487 -0.010 0.000 1.176 37 N HN 0.084 nan 8.380 nan 0.000 0.484 38 V N 1.000 120.904 119.914 -0.015 0.000 2.612 38 V HA 0.371 4.491 4.120 0.000 0.000 0.301 38 V C 0.100 176.182 176.094 -0.020 0.000 1.046 38 V CA -0.779 61.511 62.300 -0.017 0.000 0.946 38 V CB 2.043 33.855 31.823 -0.019 0.000 1.003 38 V HN 0.306 nan 8.190 nan 0.000 0.459 39 V N 5.482 125.386 119.914 -0.018 0.000 2.334 39 V HA 0.407 4.527 4.120 0.000 0.000 0.281 39 V C -0.248 175.833 176.094 -0.020 0.000 1.016 39 V CA -0.367 61.922 62.300 -0.018 0.000 0.832 39 V CB 1.299 33.113 31.823 -0.015 0.000 0.999 39 V HN 0.581 nan 8.190 nan 0.000 0.439 40 L N 4.484 125.694 121.223 -0.023 0.000 2.264 40 L HA 0.516 4.856 4.340 0.000 0.000 0.289 40 L C 0.521 177.379 176.870 -0.020 0.000 1.044 40 L CA -0.286 54.540 54.840 -0.023 0.000 0.807 40 L CB 1.313 43.355 42.059 -0.028 0.000 1.192 40 L HN 0.645 nan 8.230 nan 0.000 0.425 41 E N 4.078 124.266 120.200 -0.021 0.000 2.344 41 E HA 0.118 4.468 4.350 0.000 0.000 0.270 41 E C -0.832 175.757 176.600 -0.018 0.000 1.021 41 E CA -0.526 55.861 56.400 -0.022 0.000 0.887 41 E CB 0.757 30.439 29.700 -0.030 0.000 0.997 41 E HN 0.294 nan 8.360 nan 0.000 0.429 42 K N 3.574 123.968 120.400 -0.010 0.000 2.156 42 K HA 0.190 4.510 4.320 0.000 0.000 0.254 42 K C 0.655 177.251 176.600 -0.006 0.000 0.950 42 K CA -0.546 55.747 56.287 0.010 0.000 0.849 42 K CB 1.383 33.905 32.500 0.036 0.000 1.100 42 K HN 0.476 nan 8.250 nan 0.000 0.434 43 K N 0.879 121.283 120.400 0.007 0.000 2.127 43 K HA -0.165 4.155 4.320 0.000 0.000 0.208 43 K C 0.982 177.370 176.600 -0.353 0.000 1.047 43 K CA 1.870 58.080 56.287 -0.129 0.000 0.927 43 K CB -0.067 32.441 32.500 0.013 0.000 0.716 43 K HN 0.357 nan 8.250 nan 0.000 0.450 44 F N -0.903 119.040 119.950 -0.011 0.000 2.268 44 F HA 0.212 4.739 4.527 0.000 0.000 0.262 44 F C 1.790 177.585 175.800 -0.009 0.000 0.910 44 F CA -0.075 57.919 58.000 -0.009 0.000 1.142 44 F CB -0.733 38.262 39.000 -0.008 0.000 1.229 44 F HN -0.039 nan 8.300 nan 0.000 0.781 45 G N 0.338 109.260 108.800 0.203 0.000 2.468 45 G HA2 0.300 4.260 3.960 0.000 0.000 0.264 45 G HA3 0.300 4.260 3.960 0.000 0.000 0.264 45 G C 0.217 175.150 174.900 0.056 0.000 1.460 45 G CA 0.212 45.374 45.100 0.103 0.000 1.060 45 G HN 0.338 nan 8.290 nan 0.000 0.543 46 S N 0.584 116.306 115.700 0.036 0.000 2.617 46 S HA 0.461 4.931 4.470 0.000 0.000 0.259 46 S C -1.723 172.886 174.600 0.015 0.000 1.301 46 S CA -0.610 57.601 58.200 0.019 0.000 0.984 46 S CB 1.399 64.607 63.200 0.014 0.000 0.954 46 S HN 0.563 nan 8.310 nan 0.000 0.572 47 P HA 0.315 nan 4.420 nan 0.000 0.293 47 P C -0.777 176.520 177.300 -0.005 0.000 1.304 47 P CA -0.467 62.632 63.100 -0.002 0.000 0.767 47 P CB 0.280 31.975 31.700 -0.009 0.000 1.247 48 T N 0.771 115.317 114.554 -0.013 0.000 2.767 48 T HA 0.477 4.827 4.350 0.000 0.000 0.284 48 T C 0.187 174.870 174.700 -0.027 0.000 0.973 48 T CA -0.226 61.860 62.100 -0.023 0.000 0.996 48 T CB -0.119 68.728 68.868 -0.035 0.000 0.927 48 T HN 0.188 nan 8.240 nan 0.000 0.456 49 I N 4.275 124.829 120.570 -0.026 0.000 2.412 49 I HA 0.257 4.427 4.170 0.000 0.000 0.279 49 I C 0.498 176.596 176.117 -0.032 0.000 1.063 49 I CA -0.419 60.867 61.300 -0.023 0.000 1.193 49 I CB 0.743 38.736 38.000 -0.013 0.000 1.370 49 I HN 0.590 nan 8.210 nan 0.000 0.479 50 T N 3.550 118.077 114.554 -0.044 0.000 2.889 50 T HA 0.374 4.724 4.350 0.000 0.000 0.278 50 T C 0.575 175.256 174.700 -0.032 0.000 0.995 50 T CA -0.738 61.327 62.100 -0.058 0.000 0.966 50 T CB 2.249 71.055 68.868 -0.104 0.000 1.237 50 T HN 0.519 nan 8.240 nan 0.000 0.591 51 K N 0.107 120.493 120.400 -0.023 0.000 2.625 51 K HA 0.119 4.439 4.320 0.000 0.000 0.190 51 K C -0.812 175.793 176.600 0.007 0.000 1.174 51 K CA -0.120 56.164 56.287 -0.004 0.000 1.103 51 K CB 0.655 33.158 32.500 0.006 0.000 0.900 51 K HN 0.581 nan 8.250 nan 0.000 0.540 52 D N -0.110 120.285 120.400 -0.010 0.000 2.232 52 D HA 0.145 4.785 4.640 0.000 0.000 0.242 52 D C 0.848 177.147 176.300 -0.002 0.000 1.093 52 D CA 0.021 54.029 54.000 0.014 0.000 0.845 52 D CB 1.746 42.540 40.800 -0.011 0.000 1.124 52 D HN 0.320 nan 8.370 nan 0.000 0.467 53 G N 3.109 111.917 108.800 0.014 0.000 2.739 53 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 53 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 53 G C 1.692 176.592 174.900 0.000 0.000 1.298 53 G CA 2.156 47.260 45.100 0.006 0.000 0.804 53 G HN 0.534 nan 8.290 nan 0.000 0.623 54 V N -0.481 119.439 119.914 0.009 0.000 2.313 54 V HA -0.267 3.853 4.120 0.000 0.000 0.253 54 V C 2.768 178.856 176.094 -0.010 0.000 1.070 54 V CA 2.929 65.231 62.300 0.004 0.000 1.057 54 V CB -1.837 29.996 31.823 0.016 0.000 0.653 54 V HN 0.402 nan 8.190 nan 0.000 0.450 55 T N 0.613 115.152 114.554 -0.025 0.000 2.635 55 T HA -0.187 4.163 4.350 0.000 0.000 0.267 55 T C 1.963 176.639 174.700 -0.040 0.000 1.040 55 T CA 2.109 64.178 62.100 -0.052 0.000 1.156 55 T CB -0.514 68.286 68.868 -0.112 0.000 0.863 55 T HN 0.386 nan 8.240 nan 0.000 0.430 56 V N 1.756 121.649 119.914 -0.035 0.000 2.237 56 V HA -0.161 3.959 4.120 0.000 0.000 0.245 56 V C 2.948 179.030 176.094 -0.020 0.000 1.046 56 V CA 1.693 63.977 62.300 -0.027 0.000 1.007 56 V CB -1.394 30.415 31.823 -0.022 0.000 0.638 56 V HN 0.558 nan 8.190 nan 0.000 0.445 57 A N -0.215 122.597 122.820 -0.015 0.000 1.940 57 A HA -0.340 3.980 4.320 0.000 0.000 0.221 57 A C 2.257 179.834 177.584 -0.012 0.000 1.190 57 A CA 2.504 54.535 52.037 -0.011 0.000 0.647 57 A CB -0.590 18.406 19.000 -0.007 0.000 0.821 57 A HN 0.582 nan 8.150 nan 0.000 0.457 58 K N -0.816 119.576 120.400 -0.013 0.000 2.211 58 K HA -0.099 4.221 4.320 0.000 0.000 0.203 58 K C 1.641 178.232 176.600 -0.014 0.000 1.050 58 K CA 1.146 57.426 56.287 -0.012 0.000 0.945 58 K CB -0.057 32.437 32.500 -0.011 0.000 0.732 58 K HN 0.425 nan 8.250 nan 0.000 0.451 59 E N 0.604 120.793 120.200 -0.018 0.000 2.358 59 E HA -0.030 4.320 4.350 0.000 0.000 0.195 59 E C 0.190 176.779 176.600 -0.019 0.000 1.010 59 E CA 0.292 56.681 56.400 -0.018 0.000 0.856 59 E CB 0.116 29.804 29.700 -0.021 0.000 0.795 59 E HN -0.020 nan 8.360 nan 0.000 0.504 60 V N 2.261 122.164 119.914 -0.019 0.000 2.479 60 V HA 0.046 4.166 4.120 0.000 0.000 0.281 60 V C 0.102 176.182 176.094 -0.022 0.000 1.031 60 V CA 0.174 62.462 62.300 -0.020 0.000 1.038 60 V CB 0.802 32.615 31.823 -0.018 0.000 0.981 60 V HN 0.017 nan 8.190 nan 0.000 0.478 61 E N 4.613 124.796 120.200 -0.028 0.000 2.265 61 E HA 0.519 4.869 4.350 0.000 0.000 0.262 61 E C -1.222 175.351 176.600 -0.044 0.000 0.889 61 E CA -0.395 55.984 56.400 -0.035 0.000 0.789 61 E CB 1.248 30.927 29.700 -0.035 0.000 1.221 61 E HN 0.589 nan 8.360 nan 0.000 0.414 62 L N 3.671 124.864 121.223 -0.051 0.000 2.357 62 L HA 0.422 4.762 4.340 0.000 0.000 0.273 62 L C 1.521 178.335 176.870 -0.093 0.000 1.080 62 L CA -0.405 54.400 54.840 -0.059 0.000 0.803 62 L CB 1.430 43.461 42.059 -0.047 0.000 1.174 62 L HN 0.728 nan 8.230 nan 0.000 0.443 63 E N 0.988 121.135 120.200 -0.089 0.000 2.152 63 E HA -0.172 4.178 4.350 0.000 0.000 0.192 63 E C 0.142 176.640 176.600 -0.170 0.000 0.983 63 E CA 0.550 56.879 56.400 -0.119 0.000 0.818 63 E CB 0.339 29.994 29.700 -0.075 0.000 0.758 63 E HN 0.696 nan 8.360 nan 0.000 0.467 64 D N -0.527 119.806 120.400 -0.111 0.000 2.317 64 D HA -0.017 4.623 4.640 0.000 0.000 0.252 64 D C 0.959 177.201 176.300 -0.097 0.000 1.174 64 D CA 0.001 53.952 54.000 -0.082 0.000 0.866 64 D CB 0.630 41.418 40.800 -0.019 0.000 1.127 64 D HN 0.109 nan 8.370 nan 0.000 0.467 65 H N 3.496 122.561 119.070 -0.008 0.000 2.252 65 H HA -0.186 4.370 4.556 0.000 0.000 0.292 65 H C 1.818 177.139 175.328 -0.013 0.000 1.082 65 H CA 1.623 57.664 56.048 -0.011 0.000 1.229 65 H CB -0.117 29.639 29.762 -0.011 0.000 1.353 65 H HN 0.491 nan 8.280 nan 0.000 0.488 66 L N 0.518 121.809 121.223 0.115 0.000 2.012 66 L HA -0.182 4.158 4.340 0.000 0.000 0.210 66 L C 2.543 179.427 176.870 0.024 0.000 1.073 66 L CA 1.322 56.193 54.840 0.052 0.000 0.748 66 L CB -0.558 41.522 42.059 0.035 0.000 0.891 66 L HN 0.301 nan 8.230 nan 0.000 0.431 67 E N 0.089 120.297 120.200 0.014 0.000 2.153 67 E HA -0.244 4.106 4.350 0.000 0.000 0.194 67 E C 1.878 178.474 176.600 -0.008 0.000 0.988 67 E CA 1.318 57.718 56.400 -0.000 0.000 0.811 67 E CB -0.088 29.608 29.700 -0.007 0.000 0.746 67 E HN 0.403 nan 8.360 nan 0.000 0.466 68 N N 0.906 119.597 118.700 -0.016 0.000 2.106 68 N HA -0.117 4.623 4.740 0.000 0.000 0.188 68 N C 1.678 177.184 175.510 -0.006 0.000 1.029 68 N CA 0.936 53.971 53.050 -0.024 0.000 0.848 68 N CB -0.059 38.397 38.487 -0.052 0.000 1.007 68 N HN 0.073 nan 8.380 nan 0.000 0.423 69 I N -0.080 120.495 120.570 0.008 0.000 2.185 69 I HA -0.255 3.916 4.170 0.000 0.000 0.246 69 I C 2.279 178.397 176.117 0.002 0.000 1.088 69 I CA 1.480 62.786 61.300 0.010 0.000 1.347 69 I CB -0.811 37.197 38.000 0.013 0.000 1.041 69 I HN 0.310 nan 8.210 nan 0.000 0.415 70 G N 0.345 109.145 108.800 0.000 0.000 2.404 70 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 70 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 70 G C 1.883 176.781 174.900 -0.003 0.000 1.174 70 G CA 0.769 45.868 45.100 -0.001 0.000 0.780 70 G HN 0.500 nan 8.290 nan 0.000 0.537 71 A N 0.072 122.888 122.820 -0.006 0.000 1.940 71 A HA -0.116 4.204 4.320 0.000 0.000 0.219 71 A C 2.422 180.002 177.584 -0.007 0.000 1.176 71 A CA 2.036 54.068 52.037 -0.008 0.000 0.631 71 A CB -0.339 18.653 19.000 -0.014 0.000 0.814 71 A HN 0.348 nan 8.150 nan 0.000 0.446 72 Q N -0.153 119.644 119.800 -0.006 0.000 1.967 72 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 72 Q C 2.257 178.255 176.000 -0.003 0.000 0.985 72 Q CA 1.446 57.246 55.803 -0.004 0.000 0.839 72 Q CB -0.776 27.961 28.738 -0.002 0.000 0.906 72 Q HN 0.708 nan 8.270 nan 0.000 0.423 73 L N 0.452 121.674 121.223 -0.002 0.000 2.103 73 L HA -0.252 4.088 4.340 0.000 0.000 0.215 73 L C 2.464 179.333 176.870 -0.001 0.000 1.080 73 L CA 0.950 55.789 54.840 -0.001 0.000 0.764 73 L CB -0.587 41.471 42.059 -0.002 0.000 0.890 73 L HN 0.178 nan 8.230 nan 0.000 0.435 74 L N -0.484 120.738 121.223 -0.002 0.000 2.109 74 L HA -0.148 4.192 4.340 0.000 0.000 0.207 74 L C 2.500 179.370 176.870 -0.001 0.000 1.086 74 L CA 1.621 56.460 54.840 -0.001 0.000 0.760 74 L CB -0.381 41.677 42.059 -0.002 0.000 0.910 74 L HN 0.058 nan 8.230 nan 0.000 0.437 75 K N -0.446 119.953 120.400 -0.002 0.000 2.063 75 K HA -0.266 4.054 4.320 0.000 0.000 0.208 75 K C 2.032 178.631 176.600 -0.000 0.000 1.048 75 K CA 1.816 58.102 56.287 -0.002 0.000 0.928 75 K CB -0.158 32.340 32.500 -0.004 0.000 0.713 75 K HN 0.457 nan 8.250 nan 0.000 0.442 76 E N 0.737 120.937 120.200 -0.000 0.000 2.070 76 E HA -0.208 4.142 4.350 0.000 0.000 0.197 76 E C 1.897 178.498 176.600 0.002 0.000 1.004 76 E CA 1.457 57.858 56.400 0.001 0.000 0.805 76 E CB 0.068 29.768 29.700 0.000 0.000 0.744 76 E HN 0.017 nan 8.360 nan 0.000 0.451 77 V N 1.207 121.122 119.914 0.002 0.000 2.324 77 V HA -0.340 3.780 4.120 0.000 0.000 0.250 77 V C 2.428 178.524 176.094 0.004 0.000 1.060 77 V CA 1.991 64.293 62.300 0.003 0.000 1.042 77 V CB -0.925 30.900 31.823 0.003 0.000 0.650 77 V HN 0.497 nan 8.190 nan 0.000 0.450 78 A N 0.611 123.433 122.820 0.004 0.000 1.858 78 A HA -0.227 4.093 4.320 0.000 0.000 0.216 78 A C 2.581 180.170 177.584 0.008 0.000 1.190 78 A CA 2.625 54.665 52.037 0.006 0.000 0.617 78 A CB -0.917 18.085 19.000 0.004 0.000 0.827 78 A HN 0.689 nan 8.150 nan 0.000 0.443 79 S N 0.005 115.709 115.700 0.007 0.000 2.345 79 S HA -0.207 4.263 4.470 0.000 0.000 0.220 79 S C 1.909 176.514 174.600 0.009 0.000 1.031 79 S CA 1.757 59.962 58.200 0.008 0.000 0.996 79 S CB -0.465 62.738 63.200 0.005 0.000 0.882 79 S HN 0.404 nan 8.310 nan 0.000 0.445 80 K N 1.500 121.904 120.400 0.007 0.000 2.286 80 K HA -0.050 4.270 4.320 0.000 0.000 0.203 80 K C 1.891 178.496 176.600 0.008 0.000 1.045 80 K CA 1.995 58.286 56.287 0.007 0.000 0.935 80 K CB -1.158 31.346 32.500 0.005 0.000 0.737 80 K HN 0.532 nan 8.250 nan 0.000 0.460 81 T N -0.256 114.303 114.554 0.008 0.000 2.978 81 T HA -0.030 4.320 4.350 0.000 0.000 0.262 81 T C 1.458 176.164 174.700 0.011 0.000 1.063 81 T CA 1.165 63.270 62.100 0.009 0.000 1.140 81 T CB -0.306 68.567 68.868 0.008 0.000 0.886 81 T HN 0.372 nan 8.240 nan 0.000 0.470 82 N N 1.357 120.066 118.700 0.014 0.000 2.216 82 N HA -0.095 4.645 4.740 0.000 0.000 0.183 82 N C 1.352 176.872 175.510 0.017 0.000 1.017 82 N CA 1.129 54.191 53.050 0.019 0.000 0.861 82 N CB -0.122 38.380 38.487 0.026 0.000 0.986 82 N HN 0.165 nan 8.380 nan 0.000 0.428 83 D N -0.553 119.855 120.400 0.014 0.000 2.097 83 D HA -0.066 4.574 4.640 0.000 0.000 0.197 83 D C 1.797 178.104 176.300 0.013 0.000 0.984 83 D CA 0.871 54.879 54.000 0.013 0.000 0.826 83 D CB -0.318 40.489 40.800 0.011 0.000 0.973 83 D HN 0.097 nan 8.370 nan 0.000 0.460 84 V N 0.093 120.013 119.914 0.011 0.000 3.041 84 V HA 0.063 4.183 4.120 0.000 0.000 0.260 84 V C 1.728 177.827 176.094 0.008 0.000 1.105 84 V CA 1.508 63.813 62.300 0.010 0.000 1.125 84 V CB 0.037 31.864 31.823 0.008 0.000 0.730 84 V HN 0.259 nan 8.190 nan 0.000 0.479 85 A N -1.974 120.851 122.820 0.008 0.000 2.533 85 A HA 0.508 4.828 4.320 0.000 0.000 0.180 85 A C 1.759 179.344 177.584 0.003 0.000 1.566 85 A CA 0.965 53.005 52.037 0.005 0.000 1.153 85 A CB 0.402 19.404 19.000 0.003 0.000 1.462 85 A HN 1.042 nan 8.150 nan 0.000 0.523 86 G N -0.441 108.364 108.800 0.007 0.000 2.189 86 G HA2 -0.251 3.709 3.960 0.000 0.000 0.267 86 G HA3 -0.251 3.709 3.960 0.000 0.000 0.267 86 G C -0.038 174.864 174.900 0.004 0.000 0.975 86 G CA 1.066 46.170 45.100 0.006 0.000 0.644 86 G HN 0.961 nan 8.290 nan 0.000 0.537 87 D N -2.424 117.978 120.400 0.003 0.000 2.583 87 D HA 0.584 5.224 4.640 0.000 0.000 0.248 87 D C 0.827 177.129 176.300 0.004 0.000 1.209 87 D CA 0.995 54.996 54.000 0.002 0.000 0.848 87 D CB 0.702 41.495 40.800 -0.012 0.000 1.431 87 D HN 1.347 nan 8.370 nan 0.000 0.436 88 G N 0.408 109.211 108.800 0.004 0.000 2.137 88 G HA2 -0.294 3.667 3.960 0.000 0.000 0.237 88 G HA3 -0.294 3.667 3.960 0.000 0.000 0.237 88 G C 0.900 175.804 174.900 0.006 0.000 1.002 88 G CA 1.178 46.279 45.100 0.002 0.000 0.702 88 G HN 0.722 nan 8.290 nan 0.000 0.515 89 T N -2.513 112.049 114.554 0.012 0.000 2.737 89 T HA -0.090 4.260 4.350 0.000 0.000 0.265 89 T C 2.274 176.979 174.700 0.009 0.000 1.038 89 T CA 2.307 64.414 62.100 0.013 0.000 1.144 89 T CB -0.575 68.305 68.868 0.020 0.000 0.866 89 T HN 0.308 nan 8.240 nan 0.000 0.434 90 T N 2.211 116.771 114.554 0.008 0.000 2.652 90 T HA -0.140 4.210 4.350 0.000 0.000 0.267 90 T C 2.276 176.978 174.700 0.003 0.000 1.039 90 T CA 1.978 64.081 62.100 0.005 0.000 1.153 90 T CB -1.138 67.733 68.868 0.004 0.000 0.863 90 T HN 0.478 nan 8.240 nan 0.000 0.428 91 T N 1.913 116.468 114.554 0.002 0.000 2.699 91 T HA -0.138 4.212 4.350 0.000 0.000 0.268 91 T C 2.304 177.005 174.700 0.002 0.000 1.036 91 T CA 1.341 63.441 62.100 0.001 0.000 1.147 91 T CB -0.562 68.305 68.868 -0.001 0.000 0.862 91 T HN 0.466 nan 8.240 nan 0.000 0.446 92 A N 1.086 123.908 122.820 0.003 0.000 1.930 92 A HA -0.086 4.234 4.320 0.000 0.000 0.217 92 A C 2.543 180.129 177.584 0.003 0.000 1.175 92 A CA 1.952 53.991 52.037 0.004 0.000 0.627 92 A CB -1.062 17.940 19.000 0.004 0.000 0.815 92 A HN 0.515 nan 8.150 nan 0.000 0.443 93 T N -0.136 114.420 114.554 0.003 0.000 2.643 93 T HA -0.142 4.208 4.350 0.000 0.000 0.264 93 T C 1.886 176.588 174.700 0.003 0.000 1.045 93 T CA 1.621 63.722 62.100 0.003 0.000 1.155 93 T CB -0.734 68.135 68.868 0.002 0.000 0.863 93 T HN 0.126 nan 8.240 nan 0.000 0.420 94 V N 1.900 121.816 119.914 0.003 0.000 2.231 94 V HA -0.207 3.913 4.120 0.000 0.000 0.250 94 V C 2.599 178.695 176.094 0.004 0.000 1.058 94 V CA 1.803 64.105 62.300 0.004 0.000 1.022 94 V CB -0.889 30.936 31.823 0.004 0.000 0.640 94 V HN 0.424 nan 8.190 nan 0.000 0.445 95 L N -0.182 121.044 121.223 0.004 0.000 2.189 95 L HA -0.225 4.115 4.340 0.000 0.000 0.214 95 L C 2.580 179.453 176.870 0.004 0.000 1.097 95 L CA 1.523 56.365 54.840 0.004 0.000 0.764 95 L CB -0.728 41.334 42.059 0.004 0.000 0.900 95 L HN 0.405 nan 8.230 nan 0.000 0.436 96 A N -0.705 122.117 122.820 0.004 0.000 1.872 96 A HA -0.230 4.090 4.320 0.000 0.000 0.214 96 A C 2.264 179.850 177.584 0.004 0.000 1.187 96 A CA 1.413 53.453 52.037 0.003 0.000 0.614 96 A CB -0.478 18.523 19.000 0.003 0.000 0.826 96 A HN 0.444 nan 8.150 nan 0.000 0.442 97 Q N -0.286 119.516 119.800 0.003 0.000 2.030 97 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 97 Q C 2.212 178.214 176.000 0.004 0.000 0.986 97 Q CA 1.988 57.793 55.803 0.003 0.000 0.843 97 Q CB -0.406 28.334 28.738 0.003 0.000 0.904 97 Q HN 0.579 nan 8.270 nan 0.000 0.420 98 A N 1.021 123.843 122.820 0.005 0.000 1.873 98 A HA -0.236 4.084 4.320 0.000 0.000 0.218 98 A C 2.044 179.631 177.584 0.006 0.000 1.193 98 A CA 1.860 53.901 52.037 0.006 0.000 0.629 98 A CB -0.989 18.014 19.000 0.006 0.000 0.826 98 A HN 0.544 nan 8.150 nan 0.000 0.447 99 I N -0.314 120.259 120.570 0.005 0.000 2.264 99 I HA -0.236 3.934 4.170 0.000 0.000 0.248 99 I C 2.317 178.437 176.117 0.005 0.000 1.111 99 I CA 1.286 62.590 61.300 0.006 0.000 1.382 99 I CB -0.393 37.610 38.000 0.005 0.000 1.060 99 I HN 0.182 nan 8.210 nan 0.000 0.418 100 V N 1.788 121.705 119.914 0.005 0.000 2.358 100 V HA -0.256 3.864 4.120 0.000 0.000 0.246 100 V C 2.633 178.731 176.094 0.006 0.000 1.047 100 V CA 2.265 64.568 62.300 0.005 0.000 1.035 100 V CB -0.916 30.910 31.823 0.004 0.000 0.658 100 V HN 0.528 nan 8.190 nan 0.000 0.452 101 R N 1.031 121.534 120.500 0.006 0.000 2.056 101 R HA -0.177 4.163 4.340 0.000 0.000 0.227 101 R C 2.164 178.468 176.300 0.006 0.000 1.149 101 R CA 1.845 57.948 56.100 0.006 0.000 0.937 101 R CB -0.821 29.482 30.300 0.006 0.000 0.835 101 R HN 0.392 nan 8.270 nan 0.000 0.430 102 E N 0.968 121.172 120.200 0.006 0.000 2.171 102 E HA -0.135 4.215 4.350 0.000 0.000 0.197 102 E C 1.874 178.478 176.600 0.007 0.000 0.997 102 E CA 1.970 58.374 56.400 0.007 0.000 0.810 102 E CB -0.592 29.113 29.700 0.007 0.000 0.738 102 E HN 0.583 nan 8.360 nan 0.000 0.467 103 G N -0.124 108.680 108.800 0.007 0.000 2.395 103 G HA2 -0.143 3.818 3.960 0.000 0.000 0.214 103 G HA3 -0.143 3.818 3.960 0.000 0.000 0.214 103 G C 1.585 176.490 174.900 0.008 0.000 1.177 103 G CA 0.472 45.577 45.100 0.007 0.000 0.794 103 G HN 0.295 nan 8.290 nan 0.000 0.532 104 L N 0.337 121.565 121.223 0.008 0.000 2.131 104 L HA -0.071 4.269 4.340 0.000 0.000 0.210 104 L C 2.814 179.690 176.870 0.010 0.000 1.092 104 L CA 1.289 56.135 54.840 0.009 0.000 0.759 104 L CB -0.239 41.825 42.059 0.009 0.000 0.903 104 L HN 0.234 nan 8.230 nan 0.000 0.435 105 K N 0.379 120.784 120.400 0.009 0.000 1.991 105 K HA -0.206 4.114 4.320 0.000 0.000 0.212 105 K C 1.869 178.474 176.600 0.009 0.000 1.049 105 K CA 1.718 58.010 56.287 0.008 0.000 0.932 105 K CB -0.071 32.434 32.500 0.007 0.000 0.717 105 K HN 0.311 nan 8.250 nan 0.000 0.441 106 N N 0.647 119.352 118.700 0.008 0.000 2.272 106 N HA -0.143 4.597 4.740 0.000 0.000 0.185 106 N C 1.798 177.313 175.510 0.009 0.000 1.014 106 N CA 1.176 54.231 53.050 0.008 0.000 0.870 106 N CB -0.164 38.327 38.487 0.008 0.000 0.975 106 N HN 0.078 nan 8.380 nan 0.000 0.433 107 V N 1.285 121.205 119.914 0.010 0.000 2.453 107 V HA -0.093 4.027 4.120 0.000 0.000 0.247 107 V C 2.445 178.546 176.094 0.013 0.000 1.048 107 V CA 1.519 63.826 62.300 0.012 0.000 1.049 107 V CB -0.798 31.033 31.823 0.014 0.000 0.672 107 V HN 0.249 nan 8.190 nan 0.000 0.457 108 A N 0.269 123.097 122.820 0.013 0.000 1.969 108 A HA -0.000 4.320 4.320 0.000 0.000 0.218 108 A C 2.227 179.818 177.584 0.011 0.000 1.169 108 A CA 1.593 53.637 52.037 0.013 0.000 0.635 108 A CB -0.572 18.435 19.000 0.012 0.000 0.810 108 A HN 0.573 nan 8.150 nan 0.000 0.445 109 A N -1.690 121.135 122.820 0.009 0.000 2.255 109 A HA 0.388 4.708 4.320 0.000 0.000 0.206 109 A C 1.772 179.361 177.584 0.008 0.000 1.193 109 A CA 1.264 53.306 52.037 0.008 0.000 0.794 109 A CB -1.054 17.950 19.000 0.007 0.000 0.794 109 A HN 1.855 nan 8.150 nan 0.000 0.481 110 G N -2.228 106.578 108.800 0.009 0.000 2.175 110 G HA2 0.086 4.046 3.960 0.000 0.000 0.244 110 G HA3 0.086 4.046 3.960 0.000 0.000 0.244 110 G C 0.504 175.410 174.900 0.010 0.000 0.982 110 G CA 0.209 45.315 45.100 0.009 0.000 0.641 110 G HN 1.636 nan 8.290 nan 0.000 0.527 111 A N 0.035 122.861 122.820 0.009 0.000 2.483 111 A HA 0.505 4.825 4.320 0.000 0.000 0.238 111 A C 0.558 178.148 177.584 0.010 0.000 1.070 111 A CA 0.775 52.818 52.037 0.009 0.000 0.770 111 A CB 0.171 19.176 19.000 0.008 0.000 1.008 111 A HN 1.175 nan 8.150 nan 0.000 0.497 112 N N 2.755 121.460 118.700 0.010 0.000 2.420 112 N HA 0.198 4.938 4.740 0.000 0.000 0.262 112 N C -1.164 174.352 175.510 0.010 0.000 1.144 112 N CA -1.810 51.246 53.050 0.010 0.000 0.952 112 N CB 0.913 39.405 38.487 0.009 0.000 1.081 112 N HN 0.295 nan 8.380 nan 0.000 0.480 113 P HA -0.200 nan 4.420 nan 0.000 0.215 113 P C 1.382 178.687 177.300 0.009 0.000 1.153 113 P CA 1.257 64.363 63.100 0.010 0.000 0.853 113 P CB 0.293 32.000 31.700 0.011 0.000 0.788 114 L N -0.259 120.969 121.223 0.009 0.000 1.990 114 L HA -0.199 4.141 4.340 0.000 0.000 0.213 114 L C 2.885 179.759 176.870 0.007 0.000 1.072 114 L CA 2.045 56.889 54.840 0.008 0.000 0.755 114 L CB -1.576 40.488 42.059 0.008 0.000 0.889 114 L HN -0.030 nan 8.230 nan 0.000 0.432 115 A N 0.087 122.912 122.820 0.007 0.000 1.933 115 A HA -0.154 4.166 4.320 0.000 0.000 0.218 115 A C 2.287 179.875 177.584 0.007 0.000 1.175 115 A CA 1.376 53.417 52.037 0.007 0.000 0.628 115 A CB -0.708 18.296 19.000 0.007 0.000 0.814 115 A HN 0.369 nan 8.150 nan 0.000 0.444 116 L N -0.782 120.445 121.223 0.007 0.000 2.079 116 L HA -0.240 4.100 4.340 0.000 0.000 0.210 116 L C 2.643 179.516 176.870 0.006 0.000 1.081 116 L CA 1.999 56.843 54.840 0.007 0.000 0.752 116 L CB -0.446 41.617 42.059 0.007 0.000 0.896 116 L HN 0.468 nan 8.230 nan 0.000 0.433 117 K N 0.254 120.658 120.400 0.006 0.000 1.985 117 K HA -0.192 4.128 4.320 0.000 0.000 0.210 117 K C 2.300 178.903 176.600 0.006 0.000 1.047 117 K CA 1.390 57.680 56.287 0.006 0.000 0.932 117 K CB -0.032 32.471 32.500 0.005 0.000 0.716 117 K HN 0.151 nan 8.250 nan 0.000 0.439 118 R N -0.471 120.033 120.500 0.006 0.000 2.113 118 R HA -0.172 4.168 4.340 0.000 0.000 0.244 118 R C 2.442 178.746 176.300 0.006 0.000 1.142 118 R CA 1.633 57.736 56.100 0.006 0.000 0.953 118 R CB -0.737 29.566 30.300 0.006 0.000 0.860 118 R HN 0.427 nan 8.270 nan 0.000 0.438 119 G N 1.125 109.929 108.800 0.006 0.000 2.418 119 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 119 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 119 G C 1.485 176.389 174.900 0.006 0.000 1.158 119 G CA 0.649 45.753 45.100 0.006 0.000 0.771 119 G HN 0.181 nan 8.290 nan 0.000 0.545 120 I N 0.514 121.087 120.570 0.006 0.000 2.179 120 I HA -0.170 4.000 4.170 0.000 0.000 0.242 120 I C 2.780 178.900 176.117 0.006 0.000 1.088 120 I CA 1.359 62.663 61.300 0.006 0.000 1.357 120 I CB -0.347 37.656 38.000 0.006 0.000 1.051 120 I HN 0.270 nan 8.210 nan 0.000 0.409 121 E N 1.151 121.355 120.200 0.006 0.000 2.023 121 E HA -0.261 4.089 4.350 0.000 0.000 0.196 121 E C 2.196 178.800 176.600 0.006 0.000 1.003 121 E CA 1.508 57.911 56.400 0.005 0.000 0.809 121 E CB -0.107 29.596 29.700 0.005 0.000 0.755 121 E HN 0.424 nan 8.360 nan 0.000 0.449 122 K N 0.494 120.897 120.400 0.006 0.000 2.044 122 K HA -0.192 4.128 4.320 0.000 0.000 0.210 122 K C 2.264 178.868 176.600 0.006 0.000 1.049 122 K CA 1.249 57.539 56.287 0.006 0.000 0.927 122 K CB -0.280 32.224 32.500 0.006 0.000 0.713 122 K HN 0.092 nan 8.250 nan 0.000 0.443 123 A N 1.230 124.054 122.820 0.006 0.000 1.908 123 A HA -0.148 4.172 4.320 0.000 0.000 0.218 123 A C 2.447 180.036 177.584 0.007 0.000 1.181 123 A CA 1.698 53.740 52.037 0.007 0.000 0.627 123 A CB -0.745 18.259 19.000 0.007 0.000 0.818 123 A HN 0.094 nan 8.150 nan 0.000 0.445 124 V N 0.008 119.926 119.914 0.007 0.000 2.295 124 V HA -0.273 3.847 4.120 0.000 0.000 0.246 124 V C 2.373 178.471 176.094 0.006 0.000 1.049 124 V CA 2.211 64.515 62.300 0.006 0.000 1.024 124 V CB -0.982 30.845 31.823 0.006 0.000 0.648 124 V HN 0.628 nan 8.190 nan 0.000 0.447 125 E N 0.597 120.801 120.200 0.006 0.000 2.033 125 E HA -0.287 4.063 4.350 0.000 0.000 0.199 125 E C 2.375 178.979 176.600 0.007 0.000 1.011 125 E CA 1.575 57.979 56.400 0.006 0.000 0.815 125 E CB -0.442 29.262 29.700 0.006 0.000 0.755 125 E HN 0.579 nan 8.360 nan 0.000 0.451 126 A N 1.440 124.264 122.820 0.007 0.000 1.917 126 A HA -0.224 4.096 4.320 0.000 0.000 0.219 126 A C 2.393 179.982 177.584 0.008 0.000 1.182 126 A CA 2.099 54.141 52.037 0.008 0.000 0.633 126 A CB -0.771 18.233 19.000 0.008 0.000 0.819 126 A HN 0.330 nan 8.150 nan 0.000 0.448 127 A N -0.671 122.154 122.820 0.008 0.000 1.877 127 A HA 0.013 4.333 4.320 0.000 0.000 0.216 127 A C 2.248 179.837 177.584 0.008 0.000 1.186 127 A CA 1.816 53.858 52.037 0.009 0.000 0.620 127 A CB -0.981 18.024 19.000 0.008 0.000 0.822 127 A HN 0.435 nan 8.150 nan 0.000 0.443 128 V N 0.044 119.962 119.914 0.007 0.000 2.295 128 V HA -0.298 3.822 4.120 0.000 0.000 0.246 128 V C 2.501 178.599 176.094 0.007 0.000 1.049 128 V CA 2.332 64.636 62.300 0.007 0.000 1.024 128 V CB -0.874 30.953 31.823 0.006 0.000 0.648 128 V HN 0.752 nan 8.190 nan 0.000 0.447 129 E N 0.286 120.491 120.200 0.007 0.000 2.097 129 E HA -0.348 4.002 4.350 0.000 0.000 0.196 129 E C 2.177 178.781 176.600 0.008 0.000 1.000 129 E CA 1.914 58.319 56.400 0.007 0.000 0.804 129 E CB -0.061 29.644 29.700 0.007 0.000 0.740 129 E HN 0.485 nan 8.360 nan 0.000 0.454 130 K N 0.573 120.979 120.400 0.009 0.000 2.211 130 K HA -0.066 4.254 4.320 0.000 0.000 0.203 130 K C 1.821 178.428 176.600 0.010 0.000 1.050 130 K CA 0.928 57.221 56.287 0.011 0.000 0.945 130 K CB -0.135 32.372 32.500 0.012 0.000 0.732 130 K HN 0.201 nan 8.250 nan 0.000 0.451 131 I N 0.550 121.126 120.570 0.009 0.000 2.142 131 I HA -0.302 3.868 4.170 0.000 0.000 0.240 131 I C 2.060 178.182 176.117 0.007 0.000 1.078 131 I CA 1.385 62.690 61.300 0.008 0.000 1.343 131 I CB -0.309 37.694 38.000 0.006 0.000 1.046 131 I HN 0.129 nan 8.210 nan 0.000 0.405 132 K N 1.298 121.702 120.400 0.007 0.000 2.009 132 K HA -0.182 4.138 4.320 0.000 0.000 0.210 132 K C 2.310 178.914 176.600 0.007 0.000 1.049 132 K CA 1.687 57.978 56.287 0.006 0.000 0.929 132 K CB -0.479 32.024 32.500 0.006 0.000 0.714 132 K HN 0.307 nan 8.250 nan 0.000 0.440 133 A N 1.300 124.125 122.820 0.008 0.000 2.009 133 A HA -0.181 4.139 4.320 0.000 0.000 0.222 133 A C 1.946 179.536 177.584 0.010 0.000 1.175 133 A CA 1.591 53.633 52.037 0.009 0.000 0.651 133 A CB -0.622 18.384 19.000 0.010 0.000 0.815 133 A HN 0.247 nan 8.150 nan 0.000 0.459 134 L N -1.185 120.044 121.223 0.010 0.000 2.640 134 L HA 0.276 4.616 4.340 0.000 0.000 0.230 134 L C 1.190 178.065 176.870 0.009 0.000 1.123 134 L CA -0.102 54.745 54.840 0.012 0.000 0.900 134 L CB -0.193 41.875 42.059 0.014 0.000 1.146 134 L HN 0.346 nan 8.230 nan 0.000 0.484 135 A N 1.103 123.927 122.820 0.007 0.000 2.462 135 A HA 0.450 4.770 4.320 0.000 0.000 0.243 135 A C -0.181 177.406 177.584 0.005 0.000 1.076 135 A CA 0.234 52.274 52.037 0.005 0.000 0.773 135 A CB 0.118 19.121 19.000 0.005 0.000 1.010 135 A HN 0.199 nan 8.150 nan 0.000 0.493 136 I N 3.410 123.983 120.570 0.004 0.000 2.436 136 I HA 0.281 4.451 4.170 0.000 0.000 0.289 136 I C -2.383 173.736 176.117 0.003 0.000 1.010 136 I CA -2.218 59.084 61.300 0.004 0.000 1.098 136 I CB 2.542 40.545 38.000 0.004 0.000 1.266 136 I HN 0.425 nan 8.210 nan 0.000 0.434 137 P HA 0.056 nan 4.420 nan 0.000 0.268 137 P C -0.669 176.632 177.300 0.003 0.000 1.205 137 P CA -0.199 62.903 63.100 0.003 0.000 0.771 137 P CB 0.548 32.250 31.700 0.004 0.000 0.858 138 V N 3.734 123.650 119.914 0.002 0.000 2.508 138 V HA 0.083 4.203 4.120 0.000 0.000 0.281 138 V C 1.050 177.147 176.094 0.004 0.000 1.041 138 V CA 0.654 62.955 62.300 0.002 0.000 1.016 138 V CB 0.090 31.914 31.823 0.002 0.000 0.984 138 V HN 0.626 nan 8.190 nan 0.000 0.478 139 E N 2.652 122.854 120.200 0.004 0.000 2.846 139 E HA 0.196 4.546 4.350 0.000 0.000 0.211 139 E C -0.603 176.000 176.600 0.005 0.000 0.975 139 E CA -0.129 56.273 56.400 0.005 0.000 1.211 139 E CB 0.776 30.479 29.700 0.004 0.000 1.052 139 E HN 1.006 nan 8.360 nan 0.000 0.487 140 D N -1.146 119.258 120.400 0.006 0.000 2.764 140 D HA 0.042 4.682 4.640 0.000 0.000 0.293 140 D C 0.458 176.763 176.300 0.009 0.000 1.287 140 D CA -0.712 53.292 54.000 0.007 0.000 0.768 140 D CB 0.888 41.691 40.800 0.005 0.000 1.288 140 D HN -0.232 nan 8.370 nan 0.000 0.426 141 R N 0.542 121.048 120.500 0.011 0.000 2.117 141 R HA -0.163 4.178 4.340 0.000 0.000 0.243 141 R C 1.848 178.155 176.300 0.010 0.000 1.143 141 R CA 1.785 57.893 56.100 0.014 0.000 0.968 141 R CB -0.308 30.002 30.300 0.016 0.000 0.863 141 R HN 0.575 nan 8.270 nan 0.000 0.444 142 K N -0.267 120.137 120.400 0.006 0.000 1.984 142 K HA -0.089 4.231 4.320 0.000 0.000 0.209 142 K C 1.985 178.585 176.600 -0.001 0.000 1.046 142 K CA 1.400 57.688 56.287 0.002 0.000 0.934 142 K CB -0.261 32.239 32.500 0.001 0.000 0.717 142 K HN 0.151 nan 8.250 nan 0.000 0.438 143 A N 1.523 124.343 122.820 -0.000 0.000 1.971 143 A HA -0.217 4.103 4.320 0.000 0.000 0.222 143 A C 2.085 179.667 177.584 -0.003 0.000 1.182 143 A CA 1.810 53.845 52.037 -0.002 0.000 0.649 143 A CB -0.634 18.366 19.000 0.000 0.000 0.818 143 A HN 0.429 nan 8.150 nan 0.000 0.458 144 I N -1.601 118.970 120.570 0.001 0.000 2.339 144 I HA -0.144 4.026 4.170 0.000 0.000 0.245 144 I C 2.501 178.617 176.117 -0.001 0.000 1.096 144 I CA 1.318 62.619 61.300 0.001 0.000 1.408 144 I CB -0.435 37.570 38.000 0.009 0.000 1.092 144 I HN 0.544 nan 8.210 nan 0.000 0.423 145 E N 1.409 121.610 120.200 0.001 0.000 2.171 145 E HA -0.266 4.084 4.350 0.000 0.000 0.197 145 E C 1.823 178.413 176.600 -0.015 0.000 0.997 145 E CA 1.539 57.938 56.400 -0.002 0.000 0.810 145 E CB 0.141 29.841 29.700 0.001 0.000 0.738 145 E HN 0.508 nan 8.360 nan 0.000 0.467 146 E N -0.055 120.135 120.200 -0.017 0.000 2.001 146 E HA -0.167 4.183 4.350 0.000 0.000 0.193 146 E C 2.278 178.859 176.600 -0.031 0.000 0.994 146 E CA 1.370 57.754 56.400 -0.026 0.000 0.815 146 E CB -0.203 29.483 29.700 -0.023 0.000 0.770 146 E HN 0.105 nan 8.360 nan 0.000 0.453 147 V N 1.866 121.765 119.914 -0.025 0.000 2.277 147 V HA -0.380 3.740 4.120 0.000 0.000 0.255 147 V C 2.374 178.448 176.094 -0.034 0.000 1.074 147 V CA 2.247 64.531 62.300 -0.027 0.000 1.058 147 V CB -0.933 30.879 31.823 -0.018 0.000 0.656 147 V HN 0.403 nan 8.190 nan 0.000 0.449 148 A N -0.661 122.140 122.820 -0.031 0.000 1.855 148 A HA -0.215 4.105 4.320 0.000 0.000 0.215 148 A C 2.382 179.926 177.584 -0.067 0.000 1.191 148 A CA 2.432 54.444 52.037 -0.042 0.000 0.613 148 A CB -1.111 17.875 19.000 -0.024 0.000 0.829 148 A HN 0.513 nan 8.150 nan 0.000 0.442 149 T N 0.452 114.969 114.554 -0.061 0.000 2.737 149 T HA -0.153 4.197 4.350 0.000 0.000 0.269 149 T C 1.767 176.419 174.700 -0.079 0.000 1.040 149 T CA 1.631 63.686 62.100 -0.074 0.000 1.142 149 T CB -0.441 68.391 68.868 -0.059 0.000 0.861 149 T HN 0.411 nan 8.240 nan 0.000 0.456 150 I N 0.467 120.997 120.570 -0.067 0.000 2.130 150 I HA -0.158 4.012 4.170 0.000 0.000 0.234 150 I C 2.781 178.857 176.117 -0.067 0.000 1.067 150 I CA 0.998 62.258 61.300 -0.067 0.000 1.339 150 I CB -0.533 37.432 38.000 -0.059 0.000 1.073 150 I HN 0.190 nan 8.210 nan 0.000 0.405 151 S N 0.307 115.970 115.700 -0.061 0.000 2.413 151 S HA -0.269 4.201 4.470 0.000 0.000 0.237 151 S C 1.876 176.431 174.600 -0.075 0.000 1.044 151 S CA 1.865 60.030 58.200 -0.059 0.000 1.024 151 S CB -0.217 62.951 63.200 -0.054 0.000 0.829 151 S HN 0.525 nan 8.310 nan 0.000 0.475 152 A N 0.158 122.916 122.820 -0.104 0.000 2.147 152 A HA 0.326 4.646 4.320 0.000 0.000 0.211 152 A C 0.896 178.406 177.584 -0.123 0.000 1.160 152 A CA 0.777 52.728 52.037 -0.143 0.000 0.781 152 A CB -0.410 18.447 19.000 -0.237 0.000 0.842 152 A HN 0.649 nan 8.150 nan 0.000 0.475 153 N N 0.006 118.646 118.700 -0.099 0.000 2.738 153 N HA -0.155 4.585 4.740 0.000 0.000 0.249 153 N C -1.138 174.314 175.510 -0.095 0.000 1.047 153 N CA 1.135 54.134 53.050 -0.085 0.000 0.707 153 N CB -0.858 37.589 38.487 -0.066 0.000 0.937 153 N HN 0.548 nan 8.380 nan 0.000 0.545 154 D N -2.296 118.036 120.400 -0.114 0.000 2.871 154 D HA 0.248 4.888 4.640 0.000 0.000 0.209 154 D C -2.300 173.935 176.300 -0.108 0.000 1.292 154 D CA -1.254 52.676 54.000 -0.116 0.000 0.869 154 D CB 1.592 42.293 40.800 -0.164 0.000 1.663 154 D HN -0.120 nan 8.370 nan 0.000 0.557 155 P HA -0.042 nan 4.420 nan 0.000 0.215 155 P C 0.969 178.239 177.300 -0.049 0.000 1.157 155 P CA 1.104 64.171 63.100 -0.055 0.000 0.859 155 P CB 0.545 32.222 31.700 -0.039 0.000 0.786 156 E N -0.402 119.770 120.200 -0.046 0.000 2.049 156 E HA -0.154 4.196 4.350 0.000 0.000 0.198 156 E C 2.024 178.611 176.600 -0.021 0.000 1.007 156 E CA 1.323 57.713 56.400 -0.017 0.000 0.809 156 E CB -0.950 28.748 29.700 -0.003 0.000 0.749 156 E HN 0.007 nan 8.360 nan 0.000 0.450 157 V N 1.029 120.852 119.914 -0.152 0.000 2.287 157 V HA -0.233 3.887 4.120 0.000 0.000 0.248 157 V C 2.385 178.423 176.094 -0.093 0.000 1.053 157 V CA 2.087 64.203 62.300 -0.307 0.000 1.027 157 V CB -1.021 30.360 31.823 -0.737 0.000 0.646 157 V HN 0.462 nan 8.190 nan 0.000 0.447 158 G N -0.841 107.904 108.800 -0.091 0.000 2.448 158 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 158 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 158 G C 1.610 176.513 174.900 0.005 0.000 1.127 158 G CA 0.986 46.062 45.100 -0.040 0.000 0.766 158 G HN 0.506 nan 8.290 nan 0.000 0.552 159 K N 0.208 120.618 120.400 0.016 0.000 1.980 159 K HA 0.073 4.393 4.320 0.000 0.000 0.208 159 K C 2.505 179.144 176.600 0.064 0.000 1.043 159 K CA 0.663 56.971 56.287 0.036 0.000 0.938 159 K CB -0.396 32.124 32.500 0.034 0.000 0.724 159 K HN 0.277 nan 8.250 nan 0.000 0.438 160 L N 1.477 122.760 121.223 0.099 0.000 2.051 160 L HA -0.255 4.085 4.340 0.000 0.000 0.214 160 L C 2.578 179.500 176.870 0.087 0.000 1.076 160 L CA 1.030 55.934 54.840 0.106 0.000 0.758 160 L CB -0.683 41.475 42.059 0.165 0.000 0.890 160 L HN 0.324 nan 8.230 nan 0.000 0.433 161 I N 0.249 120.890 120.570 0.117 0.000 2.264 161 I HA -0.265 3.905 4.170 0.000 0.000 0.248 161 I C 2.819 178.966 176.117 0.051 0.000 1.111 161 I CA 1.699 63.048 61.300 0.082 0.000 1.382 161 I CB -1.409 36.641 38.000 0.082 0.000 1.060 161 I HN 0.221 nan 8.210 nan 0.000 0.418 162 A N 0.598 123.447 122.820 0.050 0.000 1.854 162 A HA -0.171 4.149 4.320 0.000 0.000 0.214 162 A C 2.033 179.655 177.584 0.063 0.000 1.192 162 A CA 1.552 53.615 52.037 0.044 0.000 0.611 162 A CB -0.566 18.454 19.000 0.033 0.000 0.832 162 A HN 0.313 nan 8.150 nan 0.000 0.442 163 D N 0.402 120.848 120.400 0.077 0.000 2.103 163 D HA -0.167 4.473 4.640 0.000 0.000 0.190 163 D C 2.290 178.699 176.300 0.182 0.000 0.997 163 D CA 1.890 55.961 54.000 0.118 0.000 0.833 163 D CB -0.639 40.236 40.800 0.126 0.000 0.961 163 D HN 0.397 nan 8.370 nan 0.000 0.447 164 A N 0.961 123.854 122.820 0.122 0.000 1.851 164 A HA -0.231 4.089 4.320 0.000 0.000 0.216 164 A C 2.228 179.886 177.584 0.123 0.000 1.195 164 A CA 2.492 54.573 52.037 0.073 0.000 0.622 164 A CB -0.816 18.101 19.000 -0.138 0.000 0.831 164 A HN 0.208 nan 8.150 nan 0.000 0.444 165 M N 0.172 119.810 119.600 0.063 0.000 2.116 165 M HA -0.243 4.237 4.480 0.000 0.000 0.255 165 M C 1.893 178.237 176.300 0.073 0.000 1.075 165 M CA 2.563 57.896 55.300 0.055 0.000 1.087 165 M CB -0.564 32.057 32.600 0.036 0.000 1.340 165 M HN 0.655 nan 8.290 nan 0.000 0.402 166 E N -0.027 120.223 120.200 0.084 0.000 2.017 166 E HA -0.218 4.132 4.350 0.000 0.000 0.193 166 E C 0.777 177.422 176.600 0.075 0.000 0.997 166 E CA 1.357 57.797 56.400 0.068 0.000 0.804 166 E CB -0.118 29.617 29.700 0.059 0.000 0.757 166 E HN 0.532 nan 8.360 nan 0.000 0.448 167 K N 0.057 120.534 120.400 0.128 0.000 2.790 167 K HA 0.101 4.421 4.320 0.000 0.000 0.229 167 K C -0.070 176.633 176.600 0.173 0.000 1.040 167 K CA -0.149 56.185 56.287 0.079 0.000 1.211 167 K CB 0.854 33.299 32.500 -0.092 0.000 1.002 167 K HN 0.017 nan 8.250 nan 0.000 0.479 168 V N -0.938 119.062 119.914 0.143 0.000 3.777 168 V HA 0.137 4.257 4.120 0.000 0.000 0.285 168 V C 0.401 176.533 176.094 0.062 0.000 1.668 168 V CA -0.088 62.285 62.300 0.123 0.000 1.178 168 V CB 0.523 32.432 31.823 0.143 0.000 0.962 168 V HN 0.566 nan 8.190 nan 0.000 0.411 169 G N 2.502 111.333 108.800 0.050 0.000 2.881 169 G HA2 -0.281 3.679 3.960 0.000 0.000 0.681 169 G HA3 -0.281 3.679 3.960 0.000 0.000 0.681 169 G C 0.583 175.499 174.900 0.026 0.000 1.567 169 G CA 0.393 45.511 45.100 0.031 0.000 1.013 169 G HN 0.706 nan 8.290 nan 0.000 0.580 170 K N -0.286 120.125 120.400 0.019 0.000 2.360 170 K HA -0.040 4.280 4.320 0.000 0.000 0.201 170 K C 1.457 178.063 176.600 0.010 0.000 1.046 170 K CA 2.039 58.334 56.287 0.014 0.000 0.945 170 K CB 0.130 32.636 32.500 0.011 0.000 0.750 170 K HN 0.640 nan 8.250 nan 0.000 0.464 171 E N 1.093 121.299 120.200 0.011 0.000 2.474 171 E HA 0.075 4.425 4.350 0.000 0.000 0.195 171 E C 0.914 177.518 176.600 0.006 0.000 1.039 171 E CA -0.199 56.205 56.400 0.007 0.000 0.881 171 E CB 0.612 30.316 29.700 0.007 0.000 0.970 171 E HN 0.489 nan 8.360 nan 0.000 0.486 172 G N 1.125 109.931 108.800 0.011 0.000 2.468 172 G HA2 0.378 4.338 3.960 0.000 0.000 0.264 172 G HA3 0.378 4.338 3.960 0.000 0.000 0.264 172 G C -0.100 174.797 174.900 -0.004 0.000 1.460 172 G CA -0.347 44.759 45.100 0.010 0.000 1.060 172 G HN 0.068 nan 8.290 nan 0.000 0.543 173 I N -0.122 120.440 120.570 -0.013 0.000 2.610 173 I HA 0.319 4.489 4.170 0.000 0.000 0.289 173 I C -0.962 175.124 176.117 -0.052 0.000 1.163 173 I CA -0.382 60.899 61.300 -0.031 0.000 1.044 173 I CB 2.252 40.228 38.000 -0.039 0.000 1.251 173 I HN 0.214 nan 8.210 nan 0.000 0.424 174 I N 4.726 125.261 120.570 -0.058 0.000 2.530 174 I HA 0.515 4.685 4.170 0.000 0.000 0.297 174 I C -0.365 175.699 176.117 -0.088 0.000 1.011 174 I CA -0.494 60.752 61.300 -0.090 0.000 1.107 174 I CB 2.333 40.286 38.000 -0.078 0.000 1.285 174 I HN 0.393 nan 8.210 nan 0.000 0.436 175 T N 4.296 118.778 114.554 -0.120 0.000 2.893 175 T HA 0.456 4.806 4.350 0.000 0.000 0.293 175 T C -0.607 174.006 174.700 -0.145 0.000 1.027 175 T CA -0.439 61.596 62.100 -0.109 0.000 0.988 175 T CB 2.331 71.141 68.868 -0.097 0.000 1.043 175 T HN 0.208 nan 8.240 nan 0.000 0.461 176 V N 3.534 123.376 119.914 -0.122 0.000 2.350 176 V HA 0.484 4.604 4.120 0.000 0.000 0.276 176 V C 0.091 176.112 176.094 -0.123 0.000 1.028 176 V CA -0.542 61.663 62.300 -0.158 0.000 0.860 176 V CB 1.091 32.847 31.823 -0.111 0.000 0.990 176 V HN 0.828 nan 8.190 nan 0.000 0.453 177 E N 2.343 122.453 120.200 -0.149 0.000 2.299 177 E HA 0.412 4.762 4.350 0.000 0.000 0.265 177 E C -0.800 175.740 176.600 -0.101 0.000 0.911 177 E CA -0.874 55.463 56.400 -0.106 0.000 0.789 177 E CB 2.501 32.141 29.700 -0.101 0.000 1.246 177 E HN 0.703 nan 8.360 nan 0.000 0.427 178 E N 1.557 121.718 120.200 -0.065 0.000 1.893 178 E HA 0.088 4.438 4.350 0.000 0.000 0.269 178 E C -0.269 176.302 176.600 -0.048 0.000 1.129 178 E CA -0.176 56.195 56.400 -0.048 0.000 0.904 178 E CB 0.526 30.209 29.700 -0.028 0.000 1.077 178 E HN 0.379 nan 8.360 nan 0.000 0.407 179 S N 3.471 119.137 115.700 -0.058 0.000 2.658 179 S HA 0.012 4.482 4.470 0.000 0.000 0.249 179 S C 0.965 175.547 174.600 -0.030 0.000 1.363 179 S CA 0.123 58.293 58.200 -0.049 0.000 0.964 179 S CB 0.587 63.757 63.200 -0.052 0.000 0.973 179 S HN 0.498 nan 8.310 nan 0.000 0.588 180 K N 0.083 120.468 120.400 -0.024 0.000 2.436 180 K HA 0.195 4.515 4.320 0.000 0.000 0.198 180 K C 0.937 177.531 176.600 -0.010 0.000 1.174 180 K CA 0.380 56.658 56.287 -0.016 0.000 0.951 180 K CB -0.212 32.279 32.500 -0.016 0.000 1.040 180 K HN 0.709 nan 8.250 nan 0.000 0.536 181 S N 0.294 115.988 115.700 -0.011 0.000 2.655 181 S HA 0.275 4.745 4.470 0.000 0.000 0.265 181 S C 1.443 176.042 174.600 -0.001 0.000 1.240 181 S CA -0.562 57.634 58.200 -0.005 0.000 0.986 181 S CB 0.657 63.853 63.200 -0.006 0.000 0.985 181 S HN 0.063 nan 8.310 nan 0.000 0.562 182 L N -0.311 120.914 121.223 0.004 0.000 2.291 182 L HA 0.170 4.510 4.340 0.000 0.000 0.214 182 L C 1.405 178.283 176.870 0.014 0.000 1.120 182 L CA 0.878 55.724 54.840 0.009 0.000 0.799 182 L CB -0.416 41.649 42.059 0.010 0.000 0.925 182 L HN 0.767 nan 8.230 nan 0.000 0.446 183 E N -0.284 119.922 120.200 0.010 0.000 2.248 183 E HA 0.195 4.545 4.350 0.000 0.000 0.272 183 E C -0.628 175.976 176.600 0.006 0.000 1.008 183 E CA -0.475 55.933 56.400 0.014 0.000 0.856 183 E CB 1.323 31.030 29.700 0.012 0.000 1.120 183 E HN -0.110 nan 8.360 nan 0.000 0.397 184 T N 3.173 117.738 114.554 0.018 0.000 2.882 184 T HA 0.288 4.638 4.350 0.000 0.000 0.287 184 T C -0.709 173.975 174.700 -0.028 0.000 0.992 184 T CA -0.442 61.652 62.100 -0.011 0.000 1.076 184 T CB 0.868 69.762 68.868 0.043 0.000 0.961 184 T HN 0.409 nan 8.240 nan 0.000 0.490 185 E N 1.233 121.388 120.200 -0.074 0.000 2.293 185 E HA 0.501 4.851 4.350 0.000 0.000 0.270 185 E C -1.403 175.127 176.600 -0.117 0.000 0.879 185 E CA -0.974 55.386 56.400 -0.067 0.000 0.756 185 E CB 2.214 31.884 29.700 -0.050 0.000 1.208 185 E HN 0.244 nan 8.360 nan 0.000 0.428 186 L N 2.373 123.539 121.223 -0.096 0.000 2.296 186 L HA 0.494 4.834 4.340 0.000 0.000 0.286 186 L C -1.333 175.448 176.870 -0.148 0.000 1.023 186 L CA -0.104 54.635 54.840 -0.168 0.000 0.812 186 L CB 0.559 42.539 42.059 -0.131 0.000 1.223 186 L HN 0.432 nan 8.230 nan 0.000 0.421 187 K N 4.838 125.086 120.400 -0.254 0.000 2.498 187 K HA 0.542 4.862 4.320 0.000 0.000 0.254 187 K C -1.544 174.892 176.600 -0.273 0.000 0.933 187 K CA -0.470 55.738 56.287 -0.132 0.000 0.806 187 K CB 2.017 34.481 32.500 -0.060 0.000 1.301 187 K HN 0.295 nan 8.250 nan 0.000 0.432 188 F N 0.573 120.497 119.950 -0.043 0.000 2.432 188 F HA 0.383 4.910 4.527 0.000 0.000 0.329 188 F C 0.315 176.086 175.800 -0.049 0.000 1.076 188 F CA -1.067 56.906 58.000 -0.045 0.000 1.018 188 F CB 1.265 40.243 39.000 -0.036 0.000 1.201 188 F HN 0.018 nan 8.300 nan 0.000 0.489 189 V N 2.171 122.156 119.914 0.118 0.000 2.333 189 V HA 0.172 4.292 4.120 0.000 0.000 0.274 189 V C -0.187 175.932 176.094 0.041 0.000 1.028 189 V CA -0.782 61.539 62.300 0.035 0.000 0.851 189 V CB 0.807 32.610 31.823 -0.033 0.000 1.000 189 V HN 0.667 nan 8.190 nan 0.000 0.456 190 E N 4.233 124.451 120.200 0.029 0.000 2.299 190 E HA 0.466 4.816 4.350 0.000 0.000 0.272 190 E C 0.907 177.514 176.600 0.011 0.000 1.043 190 E CA 0.742 57.152 56.400 0.017 0.000 0.895 190 E CB 0.937 30.641 29.700 0.008 0.000 1.011 190 E HN 0.972 nan 8.360 nan 0.000 0.432 191 G N 2.927 111.741 108.800 0.023 0.000 2.562 191 G HA2 -0.336 3.624 3.960 0.000 0.000 0.250 191 G HA3 -0.336 3.624 3.960 0.000 0.000 0.250 191 G C -1.011 173.932 174.900 0.073 0.000 1.269 191 G CA -0.254 44.878 45.100 0.054 0.000 0.919 191 G HN 0.570 nan 8.290 nan 0.000 0.574 192 Y N 1.843 122.142 120.300 -0.002 0.000 2.361 192 Y HA 0.597 5.147 4.550 0.000 0.000 0.332 192 Y C 0.394 176.274 175.900 -0.033 0.000 1.101 192 Y CA 0.318 58.428 58.100 0.015 0.000 1.137 192 Y CB 1.652 40.144 38.460 0.053 0.000 1.207 192 Y HN 1.083 nan 8.280 nan 0.000 0.463 193 Q N 4.161 123.909 119.800 -0.088 0.000 2.472 193 Q HA 0.570 4.910 4.340 0.000 0.000 0.281 193 Q C -2.187 173.752 176.000 -0.102 0.000 0.997 193 Q CA -0.837 54.872 55.803 -0.157 0.000 0.828 193 Q CB 1.763 30.388 28.738 -0.189 0.000 1.443 193 Q HN 0.522 nan 8.270 nan 0.000 0.390 194 F N -1.418 118.567 119.950 0.059 0.000 2.643 194 F HA 0.622 5.149 4.527 0.000 0.000 0.314 194 F C -0.759 175.057 175.800 0.026 0.000 1.096 194 F CA -1.262 56.766 58.000 0.047 0.000 0.953 194 F CB 1.314 40.388 39.000 0.122 0.000 1.345 194 F HN 0.448 nan 8.300 nan 0.000 0.468 195 D N 2.508 123.056 120.400 0.246 0.000 2.713 195 D HA 0.189 4.829 4.640 0.000 0.000 0.229 195 D C -0.530 175.887 176.300 0.196 0.000 1.136 195 D CA 0.273 54.353 54.000 0.135 0.000 1.010 195 D CB 0.151 40.999 40.800 0.080 0.000 1.084 195 D HN 0.288 nan 8.370 nan 0.000 0.495 196 K N 0.301 120.852 120.400 0.252 0.000 2.535 196 K HA 0.533 4.853 4.320 0.000 0.000 0.251 196 K C 0.198 176.873 176.600 0.125 0.000 0.942 196 K CA -0.717 55.720 56.287 0.251 0.000 0.798 196 K CB 2.881 35.637 32.500 0.427 0.000 1.267 196 K HN 0.208 nan 8.250 nan 0.000 0.434 197 G N 0.660 109.478 108.800 0.030 0.000 2.938 197 G HA2 0.455 4.415 3.960 0.000 0.000 0.258 197 G HA3 0.455 4.415 3.960 0.000 0.000 0.258 197 G C -0.906 174.013 174.900 0.032 0.000 1.356 197 G CA -0.567 44.462 45.100 -0.119 0.000 1.052 197 G HN 0.442 nan 8.290 nan 0.000 0.550 198 Y N -0.227 120.171 120.300 0.163 0.000 2.569 198 Y HA 0.316 4.866 4.550 0.000 0.000 0.332 198 Y C 1.365 177.396 175.900 0.219 0.000 1.120 198 Y CA -1.482 56.778 58.100 0.266 0.000 1.416 198 Y CB -0.115 38.535 38.460 0.317 0.000 1.210 198 Y HN 0.259 nan 8.280 nan 0.000 0.528 199 I N 1.592 122.449 120.570 0.478 0.000 3.010 199 I HA -0.155 4.015 4.170 0.000 0.000 0.271 199 I C 0.798 176.999 176.117 0.141 0.000 1.293 199 I CA 1.316 62.793 61.300 0.294 0.000 1.452 199 I CB -0.232 37.942 38.000 0.290 0.000 1.082 199 I HN 0.648 nan 8.210 nan 0.000 0.484 200 S N 0.019 115.711 115.700 -0.013 0.000 2.603 200 S HA 0.309 4.779 4.470 0.000 0.000 0.274 200 S C -1.974 172.349 174.600 -0.461 0.000 1.168 200 S CA -1.138 56.882 58.200 -0.299 0.000 0.963 200 S CB 1.652 64.496 63.200 -0.594 0.000 1.078 200 S HN -0.169 nan 8.310 nan 0.000 0.477 201 P HA -0.130 nan 4.420 nan 0.000 0.222 201 P C 0.716 177.632 177.300 -0.639 0.000 1.142 201 P CA 1.131 63.849 63.100 -0.636 0.000 0.788 201 P CB -0.180 31.259 31.700 -0.435 0.000 0.767 202 Y N -1.264 118.764 120.300 -0.454 0.000 2.421 202 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 202 Y C 2.375 178.179 175.900 -0.159 0.000 1.136 202 Y CA 0.781 58.701 58.100 -0.300 0.000 1.255 202 Y CB -1.178 37.115 38.460 -0.278 0.000 0.991 202 Y HN -0.102 nan 8.280 nan 0.000 0.552 203 F N -0.961 118.949 119.950 -0.067 0.000 2.451 203 F HA -0.081 4.446 4.527 0.000 0.000 0.299 203 F C 0.931 176.667 175.800 -0.107 0.000 1.101 203 F CA -0.431 57.535 58.000 -0.057 0.000 1.436 203 F CB -0.263 38.731 39.000 -0.011 0.000 1.074 203 F HN -0.299 nan 8.300 nan 0.000 0.553 204 V N 1.443 121.297 119.914 -0.099 0.000 2.625 204 V HA -0.186 3.934 4.120 0.000 0.000 0.305 204 V C 1.097 177.200 176.094 0.016 0.000 1.055 204 V CA 1.046 63.292 62.300 -0.090 0.000 1.209 204 V CB 0.742 32.449 31.823 -0.193 0.000 0.877 204 V HN 0.279 nan 8.190 nan 0.000 0.489 205 T N 3.359 117.944 114.554 0.052 0.000 3.010 205 T HA 0.022 4.372 4.350 0.000 0.000 0.252 205 T C 0.901 175.622 174.700 0.036 0.000 1.047 205 T CA 0.458 62.587 62.100 0.049 0.000 1.140 205 T CB -0.042 68.860 68.868 0.056 0.000 0.885 205 T HN 0.594 nan 8.240 nan 0.000 0.464 206 N N 1.574 120.297 118.700 0.039 0.000 2.417 206 N HA 0.234 4.974 4.740 0.000 0.000 0.274 206 N C -2.157 173.367 175.510 0.022 0.000 0.987 206 N CA -2.073 50.996 53.050 0.031 0.000 0.912 206 N CB 2.503 41.011 38.487 0.036 0.000 1.177 206 N HN -0.001 nan 8.380 nan 0.000 0.490 207 P HA 0.057 nan 4.420 nan 0.000 0.231 207 P C 0.221 177.525 177.300 0.006 0.000 1.168 207 P CA 0.911 64.012 63.100 0.001 0.000 0.779 207 P CB 0.764 32.462 31.700 -0.002 0.000 0.844 208 E N -0.394 119.814 120.200 0.012 0.000 2.340 208 E HA -0.001 4.349 4.350 0.000 0.000 0.194 208 E C 1.479 178.090 176.600 0.018 0.000 0.996 208 E CA 1.217 57.625 56.400 0.012 0.000 0.869 208 E CB 0.058 29.765 29.700 0.010 0.000 0.835 208 E HN 0.313 nan 8.360 nan 0.000 0.493 209 T N -2.243 112.327 114.554 0.028 0.000 3.040 209 T HA 0.118 4.468 4.350 0.000 0.000 0.266 209 T C 0.864 175.600 174.700 0.061 0.000 1.005 209 T CA -0.363 61.759 62.100 0.036 0.000 0.906 209 T CB 0.322 69.210 68.868 0.033 0.000 1.082 209 T HN -0.097 nan 8.240 nan 0.000 0.531 210 M N 1.107 120.750 119.600 0.073 0.000 2.503 210 M HA -0.145 4.335 4.480 0.000 0.000 0.199 210 M C -0.461 175.986 176.300 0.244 0.000 0.466 210 M CA 0.791 56.171 55.300 0.133 0.000 0.510 210 M CB -2.643 30.040 32.600 0.138 0.000 1.858 210 M HN 0.606 nan 8.290 nan 0.000 0.799 211 E N -0.361 119.944 120.200 0.174 0.000 2.232 211 E HA 0.754 5.104 4.350 0.000 0.000 0.264 211 E C 0.048 176.767 176.600 0.198 0.000 0.973 211 E CA -0.412 56.106 56.400 0.196 0.000 0.849 211 E CB 1.660 31.419 29.700 0.098 0.000 1.198 211 E HN 0.353 nan 8.360 nan 0.000 0.407 212 A N 1.800 124.754 122.820 0.222 0.000 2.399 212 A HA 0.399 4.719 4.320 0.000 0.000 0.327 212 A C -0.801 176.847 177.584 0.108 0.000 1.367 212 A CA -0.561 51.585 52.037 0.183 0.000 0.842 212 A CB 0.243 19.414 19.000 0.286 0.000 1.142 212 A HN 0.277 nan 8.150 nan 0.000 0.495 213 V N 4.159 124.117 119.914 0.073 0.000 2.364 213 V HA 0.342 4.462 4.120 0.000 0.000 0.272 213 V C -0.154 175.960 176.094 0.034 0.000 1.036 213 V CA -0.112 62.215 62.300 0.044 0.000 0.880 213 V CB 0.824 32.667 31.823 0.034 0.000 0.991 213 V HN 0.709 nan 8.190 nan 0.000 0.460 214 L N 4.842 126.079 121.223 0.024 0.000 2.298 214 L HA 0.564 4.904 4.340 0.000 0.000 0.284 214 L C 0.049 176.922 176.870 0.006 0.000 1.013 214 L CA -0.553 54.297 54.840 0.017 0.000 0.824 214 L CB 1.663 43.730 42.059 0.013 0.000 1.221 214 L HN 0.513 nan 8.230 nan 0.000 0.418 215 E N 2.641 122.844 120.200 0.006 0.000 2.229 215 E HA 0.067 4.417 4.350 0.000 0.000 0.283 215 E C -0.466 176.123 176.600 -0.017 0.000 1.030 215 E CA -0.358 56.039 56.400 -0.005 0.000 0.836 215 E CB 1.278 30.979 29.700 0.000 0.000 1.068 215 E HN 0.534 nan 8.360 nan 0.000 0.401 216 D N 2.026 122.402 120.400 -0.041 0.000 3.301 216 D HA -0.213 4.427 4.640 0.000 0.000 0.220 216 D C -1.322 174.916 176.300 -0.104 0.000 1.173 216 D CA 0.941 54.892 54.000 -0.082 0.000 0.974 216 D CB -0.469 40.288 40.800 -0.071 0.000 0.853 216 D HN 0.520 nan 8.370 nan 0.000 0.396 217 A N 1.912 124.661 122.820 -0.118 0.000 2.392 217 A HA 0.830 5.150 4.320 0.000 0.000 0.283 217 A C -0.587 176.863 177.584 -0.225 0.000 1.197 217 A CA -0.738 51.252 52.037 -0.079 0.000 0.895 217 A CB 0.830 19.838 19.000 0.015 0.000 1.400 217 A HN 0.221 nan 8.150 nan 0.000 0.461 218 F N -0.496 119.444 119.950 -0.016 0.000 2.450 218 F HA 0.603 5.130 4.527 0.000 0.000 0.332 218 F C -0.288 175.499 175.800 -0.021 0.000 1.093 218 F CA -0.269 57.721 58.000 -0.018 0.000 1.003 218 F CB 1.777 40.767 39.000 -0.018 0.000 1.151 218 F HN 0.165 nan 8.300 nan 0.000 0.474 219 I N 3.993 124.643 120.570 0.134 0.000 2.339 219 I HA 0.271 4.441 4.170 0.000 0.000 0.290 219 I C -0.878 175.277 176.117 0.063 0.000 0.994 219 I CA -0.486 60.856 61.300 0.070 0.000 1.191 219 I CB 1.496 39.510 38.000 0.023 0.000 1.343 219 I HN 0.326 nan 8.210 nan 0.000 0.458 220 L N 8.600 129.847 121.223 0.040 0.000 2.272 220 L HA 0.525 4.865 4.340 0.000 0.000 0.284 220 L C -0.525 176.337 176.870 -0.013 0.000 1.045 220 L CA 0.163 55.011 54.840 0.014 0.000 0.842 220 L CB 0.004 42.067 42.059 0.006 0.000 1.224 220 L HN 0.414 nan 8.230 nan 0.000 0.430 221 I N 6.266 126.815 120.570 -0.036 0.000 2.269 221 I HA 0.217 4.387 4.170 0.000 0.000 0.293 221 I C -0.563 175.506 176.117 -0.079 0.000 1.106 221 I CA -0.426 60.834 61.300 -0.066 0.000 1.248 221 I CB 0.603 38.548 38.000 -0.091 0.000 1.444 221 I HN 0.253 nan 8.210 nan 0.000 0.497 222 V N 6.319 126.194 119.914 -0.064 0.000 2.347 222 V HA 0.140 4.260 4.120 0.000 0.000 0.280 222 V C 1.065 177.118 176.094 -0.068 0.000 1.021 222 V CA -0.465 61.800 62.300 -0.059 0.000 0.847 222 V CB 1.551 33.354 31.823 -0.033 0.000 0.990 222 V HN 0.762 nan 8.190 nan 0.000 0.444 223 E N 4.881 125.036 120.200 -0.074 0.000 2.007 223 E HA -0.143 4.207 4.350 0.000 0.000 0.194 223 E C 1.097 177.659 176.600 -0.063 0.000 0.999 223 E CA 1.048 57.403 56.400 -0.075 0.000 0.811 223 E CB 0.163 29.821 29.700 -0.069 0.000 0.762 223 E HN 0.792 nan 8.360 nan 0.000 0.450 224 K N 1.011 121.385 120.400 -0.043 0.000 2.188 224 K HA 0.080 4.400 4.320 0.000 0.000 0.246 224 K C 0.288 176.868 176.600 -0.034 0.000 1.026 224 K CA -0.334 55.933 56.287 -0.035 0.000 0.871 224 K CB 0.472 32.962 32.500 -0.016 0.000 1.042 224 K HN -0.145 nan 8.250 nan 0.000 0.509 225 K N -0.349 120.034 120.400 -0.029 0.000 2.332 225 K HA 0.244 4.564 4.320 0.000 0.000 0.246 225 K C -0.673 175.923 176.600 -0.007 0.000 1.066 225 K CA -0.531 55.744 56.287 -0.021 0.000 0.898 225 K CB 0.639 33.128 32.500 -0.018 0.000 1.192 225 K HN 0.309 nan 8.250 nan 0.000 0.509 226 V N 1.341 121.257 119.914 0.003 0.000 2.610 226 V HA 0.037 4.157 4.120 0.000 0.000 0.288 226 V C -0.178 175.927 176.094 0.018 0.000 1.055 226 V CA -0.389 61.917 62.300 0.011 0.000 0.902 226 V CB 1.434 33.266 31.823 0.015 0.000 1.030 226 V HN 0.969 nan 8.190 nan 0.000 0.448 227 S N 2.098 117.806 115.700 0.014 0.000 2.684 227 S HA 0.244 4.714 4.470 0.000 0.000 0.268 227 S C 0.388 174.995 174.600 0.012 0.000 1.075 227 S CA -0.271 57.938 58.200 0.015 0.000 1.184 227 S CB 0.250 63.457 63.200 0.012 0.000 1.129 227 S HN 0.503 nan 8.310 nan 0.000 0.630 228 N N 2.428 121.133 118.700 0.010 0.000 2.406 228 N HA 0.355 5.095 4.740 0.000 0.000 0.251 228 N C 1.252 176.766 175.510 0.007 0.000 1.069 228 N CA 0.003 53.057 53.050 0.007 0.000 0.947 228 N CB 1.525 40.014 38.487 0.005 0.000 1.111 228 N HN 0.079 nan 8.380 nan 0.000 0.497 229 V N 4.393 124.311 119.914 0.006 0.000 2.380 229 V HA -0.293 3.827 4.120 0.000 0.000 0.251 229 V C 2.243 178.338 176.094 0.002 0.000 1.063 229 V CA 1.660 63.963 62.300 0.005 0.000 1.055 229 V CB -0.310 31.514 31.823 0.002 0.000 0.657 229 V HN 0.641 nan 8.190 nan 0.000 0.455 230 R N 0.224 120.724 120.500 0.000 0.000 2.148 230 R HA -0.243 4.097 4.340 0.000 0.000 0.230 230 R C 2.315 178.615 176.300 -0.001 0.000 1.120 230 R CA 2.210 58.309 56.100 -0.001 0.000 0.902 230 R CB -0.683 29.616 30.300 -0.001 0.000 0.839 230 R HN 0.592 nan 8.270 nan 0.000 0.431 231 E N 0.654 120.855 120.200 0.001 0.000 2.169 231 E HA -0.257 4.093 4.350 0.000 0.000 0.202 231 E C 2.146 178.747 176.600 0.002 0.000 1.016 231 E CA 1.418 57.820 56.400 0.003 0.000 0.817 231 E CB -0.253 29.451 29.700 0.007 0.000 0.736 231 E HN 0.345 nan 8.360 nan 0.000 0.462 232 L N 0.284 121.508 121.223 0.001 0.000 2.007 232 L HA -0.193 4.147 4.340 0.000 0.000 0.205 232 L C 2.531 179.395 176.870 -0.010 0.000 1.073 232 L CA 0.754 55.592 54.840 -0.003 0.000 0.744 232 L CB -0.492 41.567 42.059 0.001 0.000 0.898 232 L HN 0.174 nan 8.230 nan 0.000 0.435 233 L N -0.174 121.044 121.223 -0.009 0.000 2.095 233 L HA -0.298 4.043 4.340 0.000 0.000 0.229 233 L C -0.272 176.586 176.870 -0.020 0.000 1.097 233 L CA 2.100 56.932 54.840 -0.014 0.000 0.813 233 L CB -2.369 39.684 42.059 -0.011 0.000 0.907 233 L HN 0.265 nan 8.230 nan 0.000 0.445 234 P HA -0.233 nan 4.420 nan 0.000 0.215 234 P C 1.731 179.011 177.300 -0.034 0.000 1.163 234 P CA 2.325 65.411 63.100 -0.022 0.000 0.894 234 P CB -0.303 31.389 31.700 -0.014 0.000 0.791 235 I N -4.176 116.373 120.570 -0.035 0.000 2.716 235 I HA -0.068 4.102 4.170 0.000 0.000 0.259 235 I C 2.410 178.481 176.117 -0.076 0.000 1.172 235 I CA 0.938 62.203 61.300 -0.058 0.000 1.478 235 I CB -1.091 36.880 38.000 -0.049 0.000 1.104 235 I HN -0.185 nan 8.210 nan 0.000 0.439 236 L N 1.402 122.593 121.223 -0.054 0.000 2.079 236 L HA -0.181 4.159 4.340 0.000 0.000 0.210 236 L C 2.739 179.572 176.870 -0.062 0.000 1.081 236 L CA 1.704 56.512 54.840 -0.053 0.000 0.752 236 L CB -0.487 41.553 42.059 -0.032 0.000 0.896 236 L HN 0.338 nan 8.230 nan 0.000 0.433 237 E N -0.467 119.700 120.200 -0.054 0.000 2.028 237 E HA -0.231 4.119 4.350 0.000 0.000 0.190 237 E C 2.171 178.727 176.600 -0.074 0.000 0.984 237 E CA 1.017 57.386 56.400 -0.052 0.000 0.800 237 E CB -0.145 29.531 29.700 -0.039 0.000 0.758 237 E HN 0.571 nan 8.360 nan 0.000 0.448 238 Q N 0.597 120.344 119.800 -0.088 0.000 2.112 238 Q HA -0.165 4.175 4.340 0.000 0.000 0.206 238 Q C 2.377 178.269 176.000 -0.181 0.000 0.987 238 Q CA 1.593 57.326 55.803 -0.117 0.000 0.858 238 Q CB -0.175 28.491 28.738 -0.120 0.000 0.905 238 Q HN 0.147 nan 8.270 nan 0.000 0.420 239 V N 0.849 120.634 119.914 -0.214 0.000 2.379 239 V HA -0.179 3.941 4.120 0.000 0.000 0.245 239 V C 2.279 178.275 176.094 -0.163 0.000 1.044 239 V CA 1.541 63.665 62.300 -0.295 0.000 1.036 239 V CB -0.967 30.693 31.823 -0.271 0.000 0.664 239 V HN 0.385 nan 8.190 nan 0.000 0.453 240 A N -0.672 122.089 122.820 -0.098 0.000 2.024 240 A HA -0.276 4.044 4.320 0.000 0.000 0.220 240 A C 2.132 179.690 177.584 -0.043 0.000 1.164 240 A CA 1.799 53.804 52.037 -0.053 0.000 0.643 240 A CB -0.434 18.543 19.000 -0.038 0.000 0.806 240 A HN 0.658 nan 8.150 nan 0.000 0.451 241 Q N -1.361 118.404 119.800 -0.059 0.000 2.424 241 Q HA -0.020 4.320 4.340 0.000 0.000 0.204 241 Q C 1.490 177.470 176.000 -0.035 0.000 0.933 241 Q CA 1.189 56.968 55.803 -0.041 0.000 0.929 241 Q CB 0.045 28.756 28.738 -0.044 0.000 1.037 241 Q HN 0.640 nan 8.270 nan 0.000 0.511 242 T N -0.801 113.719 114.554 -0.057 0.000 3.023 242 T HA 0.028 4.378 4.350 0.000 0.000 0.266 242 T C 1.336 176.065 174.700 0.048 0.000 1.093 242 T CA 0.898 62.990 62.100 -0.013 0.000 1.129 242 T CB 0.056 68.876 68.868 -0.079 0.000 0.899 242 T HN 0.577 nan 8.240 nan 0.000 0.491 243 G N 1.587 110.405 108.800 0.030 0.000 2.184 243 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 243 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 243 G C 0.070 175.016 174.900 0.077 0.000 0.975 243 G CA 0.027 45.153 45.100 0.044 0.000 0.642 243 G HN 0.382 nan 8.290 nan 0.000 0.536 244 K N 0.750 121.230 120.400 0.133 0.000 2.138 244 K HA 0.549 4.869 4.320 0.000 0.000 0.263 244 K C -2.263 174.450 176.600 0.188 0.000 0.965 244 K CA -2.209 54.203 56.287 0.209 0.000 0.868 244 K CB 1.393 34.173 32.500 0.467 0.000 1.083 244 K HN 0.033 nan 8.250 nan 0.000 0.443 245 P HA 0.157 nan 4.420 nan 0.000 0.271 245 P C -0.847 176.539 177.300 0.143 0.000 1.244 245 P CA -0.445 62.713 63.100 0.096 0.000 0.793 245 P CB 0.453 32.187 31.700 0.055 0.000 0.984 246 L N 0.953 122.217 121.223 0.067 0.000 2.482 246 L HA 0.616 4.956 4.340 0.000 0.000 0.263 246 L C -1.935 174.932 176.870 -0.005 0.000 0.957 246 L CA -0.787 54.094 54.840 0.069 0.000 0.836 246 L CB 1.961 44.040 42.059 0.034 0.000 1.324 246 L HN 0.100 nan 8.230 nan 0.000 0.406 247 L N 5.754 126.988 121.223 0.017 0.000 2.325 247 L HA 0.663 5.003 4.340 0.000 0.000 0.281 247 L C -1.291 175.579 176.870 -0.000 0.000 1.004 247 L CA -0.066 54.768 54.840 -0.011 0.000 0.823 247 L CB 1.272 43.344 42.059 0.022 0.000 1.236 247 L HN 0.552 nan 8.230 nan 0.000 0.415 248 I N 6.463 127.015 120.570 -0.029 0.000 2.321 248 I HA 0.386 4.556 4.170 0.000 0.000 0.291 248 I C -0.491 175.636 176.117 0.017 0.000 0.998 248 I CA -0.322 60.972 61.300 -0.010 0.000 1.227 248 I CB 1.339 39.324 38.000 -0.024 0.000 1.368 248 I HN 0.506 nan 8.210 nan 0.000 0.466 249 I N 6.418 126.994 120.570 0.011 0.000 2.390 249 I HA 0.638 4.808 4.170 0.000 0.000 0.283 249 I C -0.080 176.018 176.117 -0.032 0.000 1.016 249 I CA -0.183 61.118 61.300 0.002 0.000 1.151 249 I CB 1.391 39.383 38.000 -0.013 0.000 1.293 249 I HN 0.644 nan 8.210 nan 0.000 0.458 250 A N 4.334 127.139 122.820 -0.025 0.000 2.556 250 A HA 0.383 4.703 4.320 0.000 0.000 0.294 250 A C 0.765 178.319 177.584 -0.050 0.000 1.091 250 A CA -0.572 51.442 52.037 -0.039 0.000 0.704 250 A CB 1.522 20.512 19.000 -0.017 0.000 1.300 250 A HN 0.794 nan 8.150 nan 0.000 0.406 251 E N -0.191 119.965 120.200 -0.074 0.000 2.236 251 E HA -0.248 4.102 4.350 0.000 0.000 0.205 251 E C 0.012 176.572 176.600 -0.068 0.000 1.028 251 E CA 2.193 58.533 56.400 -0.100 0.000 0.827 251 E CB 0.082 29.720 29.700 -0.103 0.000 0.735 251 E HN 0.664 nan 8.360 nan 0.000 0.470 252 D N -2.774 117.610 120.400 -0.027 0.000 2.912 252 D HA 0.110 4.750 4.640 0.000 0.000 0.263 252 D C -2.001 174.316 176.300 0.030 0.000 1.152 252 D CA -0.452 53.553 54.000 0.009 0.000 0.728 252 D CB 1.507 42.308 40.800 0.002 0.000 1.337 252 D HN -0.135 nan 8.370 nan 0.000 0.435 253 V N 3.001 122.953 119.914 0.062 0.000 2.385 253 V HA 0.427 4.547 4.120 0.000 0.000 0.277 253 V C 0.132 176.273 176.094 0.078 0.000 1.012 253 V CA -0.525 61.821 62.300 0.076 0.000 0.832 253 V CB 0.986 32.879 31.823 0.117 0.000 1.028 253 V HN 0.523 nan 8.190 nan 0.000 0.436 254 E N 3.048 123.279 120.200 0.052 0.000 2.493 254 E HA 0.839 5.189 4.350 0.000 0.000 0.243 254 E C 0.717 177.336 176.600 0.033 0.000 0.875 254 E CA -0.321 56.105 56.400 0.042 0.000 0.872 254 E CB 1.435 31.154 29.700 0.031 0.000 1.476 254 E HN 0.734 nan 8.360 nan 0.000 0.394 255 G N 1.276 110.090 108.800 0.023 0.000 2.594 255 G HA2 -0.459 3.501 3.960 0.000 0.000 0.297 255 G HA3 -0.459 3.501 3.960 0.000 0.000 0.297 255 G C 0.790 175.698 174.900 0.013 0.000 1.273 255 G CA 1.038 46.147 45.100 0.015 0.000 0.974 255 G HN 0.859 nan 8.290 nan 0.000 0.552 256 E N 0.360 120.566 120.200 0.009 0.000 2.150 256 E HA 0.200 4.550 4.350 0.000 0.000 0.193 256 E C 2.727 179.335 176.600 0.014 0.000 0.985 256 E CA 1.662 58.065 56.400 0.006 0.000 0.814 256 E CB -0.346 29.356 29.700 0.003 0.000 0.752 256 E HN 1.029 nan 8.360 nan 0.000 0.466 257 A N 1.801 124.634 122.820 0.021 0.000 1.883 257 A HA -0.168 4.152 4.320 0.000 0.000 0.217 257 A C 2.241 179.857 177.584 0.052 0.000 1.186 257 A CA 1.519 53.574 52.037 0.030 0.000 0.624 257 A CB -0.646 18.372 19.000 0.030 0.000 0.822 257 A HN 0.318 nan 8.150 nan 0.000 0.444 258 L N -0.388 120.873 121.223 0.063 0.000 2.027 258 L HA 0.031 4.371 4.340 0.000 0.000 0.206 258 L C 2.689 179.604 176.870 0.074 0.000 1.074 258 L CA 2.150 57.052 54.840 0.104 0.000 0.745 258 L CB -0.862 41.252 42.059 0.091 0.000 0.898 258 L HN 0.336 nan 8.230 nan 0.000 0.433 259 A N -1.377 121.456 122.820 0.021 0.000 1.948 259 A HA -0.245 4.075 4.320 0.000 0.000 0.220 259 A C 2.226 179.805 177.584 -0.009 0.000 1.177 259 A CA 2.441 54.466 52.037 -0.020 0.000 0.636 259 A CB -1.273 17.710 19.000 -0.028 0.000 0.815 259 A HN 0.554 nan 8.150 nan 0.000 0.449 260 T N 0.536 115.099 114.554 0.016 0.000 2.614 260 T HA -0.120 4.230 4.350 0.000 0.000 0.263 260 T C 1.839 176.564 174.700 0.042 0.000 1.055 260 T CA 1.535 63.646 62.100 0.018 0.000 1.162 260 T CB -0.537 68.342 68.868 0.018 0.000 0.863 260 T HN 0.380 nan 8.240 nan 0.000 0.414 261 L N 0.948 122.220 121.223 0.082 0.000 2.051 261 L HA -0.174 4.166 4.340 0.000 0.000 0.214 261 L C 2.690 179.684 176.870 0.207 0.000 1.076 261 L CA 1.095 56.012 54.840 0.128 0.000 0.758 261 L CB -0.977 41.183 42.059 0.167 0.000 0.890 261 L HN 0.151 nan 8.230 nan 0.000 0.433 262 V N -0.815 119.221 119.914 0.203 0.000 2.261 262 V HA -0.256 3.864 4.120 0.000 0.000 0.246 262 V C 2.393 178.488 176.094 0.001 0.000 1.047 262 V CA 1.807 64.167 62.300 0.100 0.000 1.015 262 V CB -0.419 31.317 31.823 -0.144 0.000 0.642 262 V HN 0.227 nan 8.190 nan 0.000 0.446 263 V N 0.617 120.510 119.914 -0.035 0.000 2.343 263 V HA -0.222 3.898 4.120 0.000 0.000 0.247 263 V C 2.228 178.320 176.094 -0.004 0.000 1.051 263 V CA 2.058 64.331 62.300 -0.044 0.000 1.036 263 V CB -0.889 30.907 31.823 -0.046 0.000 0.654 263 V HN 0.583 nan 8.190 nan 0.000 0.451 264 N N 0.030 118.740 118.700 0.018 0.000 2.270 264 N HA -0.131 4.609 4.740 0.000 0.000 0.181 264 N C 1.928 177.461 175.510 0.037 0.000 1.016 264 N CA 0.808 53.871 53.050 0.021 0.000 0.870 264 N CB -0.158 38.340 38.487 0.018 0.000 0.979 264 N HN 0.353 nan 8.380 nan 0.000 0.431 265 K N 1.949 122.391 120.400 0.070 0.000 2.001 265 K HA 0.003 4.323 4.320 0.000 0.000 0.208 265 K C 2.030 178.679 176.600 0.081 0.000 1.048 265 K CA 0.786 57.134 56.287 0.100 0.000 0.932 265 K CB -0.483 32.147 32.500 0.217 0.000 0.715 265 K HN 0.159 nan 8.250 nan 0.000 0.437 266 L N 0.516 121.779 121.223 0.067 0.000 2.275 266 L HA -0.101 4.239 4.340 0.000 0.000 0.215 266 L C 2.629 179.517 176.870 0.029 0.000 1.119 266 L CA 0.667 55.537 54.840 0.049 0.000 0.790 266 L CB -0.247 41.822 42.059 0.017 0.000 0.919 266 L HN 0.087 nan 8.230 nan 0.000 0.443 267 R N 0.077 120.589 120.500 0.020 0.000 2.062 267 R HA -0.007 4.333 4.340 0.000 0.000 0.226 267 R C 1.517 177.827 176.300 0.017 0.000 1.125 267 R CA 1.523 57.631 56.100 0.013 0.000 0.966 267 R CB -0.195 30.108 30.300 0.006 0.000 0.861 267 R HN 0.316 nan 8.270 nan 0.000 0.433 268 G N -2.718 106.095 108.800 0.022 0.000 2.296 268 G HA2 -0.210 3.750 3.960 0.000 0.000 0.188 268 G HA3 -0.210 3.750 3.960 0.000 0.000 0.188 268 G C 0.996 175.906 174.900 0.016 0.000 1.000 268 G CA 0.342 45.455 45.100 0.021 0.000 0.672 268 G HN 0.304 nan 8.290 nan 0.000 0.483 269 T N -0.087 114.475 114.554 0.013 0.000 2.597 269 T HA 0.055 4.405 4.350 0.000 0.000 0.267 269 T C 0.674 175.378 174.700 0.007 0.000 1.053 269 T CA 1.922 64.027 62.100 0.007 0.000 1.165 269 T CB 0.011 68.882 68.868 0.005 0.000 0.863 269 T HN 0.799 nan 8.240 nan 0.000 0.427 270 L N 0.478 121.707 121.223 0.011 0.000 2.472 270 L HA 0.490 4.830 4.340 0.000 0.000 0.260 270 L C -0.873 176.005 176.870 0.015 0.000 0.963 270 L CA -0.742 54.102 54.840 0.008 0.000 0.829 270 L CB 2.146 44.202 42.059 -0.004 0.000 1.348 270 L HN 0.105 nan 8.230 nan 0.000 0.408 271 S N 4.189 119.898 115.700 0.014 0.000 2.410 271 S HA 0.807 5.277 4.470 0.000 0.000 0.304 271 S C -0.344 174.244 174.600 -0.020 0.000 1.095 271 S CA -0.033 58.176 58.200 0.014 0.000 1.089 271 S CB 0.524 63.739 63.200 0.024 0.000 0.968 271 S HN 1.055 nan 8.310 nan 0.000 0.480 272 V N -0.613 119.258 119.914 -0.071 0.000 3.165 272 V HA 1.064 5.184 4.120 0.000 0.000 0.309 272 V C -0.450 175.358 176.094 -0.476 0.000 1.267 272 V CA -0.888 61.295 62.300 -0.194 0.000 1.067 272 V CB 1.083 32.792 31.823 -0.191 0.000 1.082 272 V HN 1.471 nan 8.190 nan 0.000 0.451 273 A N 0.136 122.569 122.820 -0.644 0.000 2.555 273 A HA 0.981 5.301 4.320 0.000 0.000 0.297 273 A C -0.561 176.650 177.584 -0.622 0.000 1.060 273 A CA -0.107 51.298 52.037 -1.052 0.000 0.710 273 A CB 1.272 20.079 19.000 -0.322 0.000 1.282 273 A HN 2.490 nan 8.150 nan 0.000 0.399 274 A N 1.087 123.583 122.820 -0.540 0.000 2.337 274 A HA 0.839 5.159 4.320 0.000 0.000 0.329 274 A C -0.761 176.963 177.584 0.233 0.000 1.146 274 A CA -0.559 51.499 52.037 0.033 0.000 0.800 274 A CB 1.193 20.331 19.000 0.229 0.000 1.220 274 A HN 1.635 nan 8.150 nan 0.000 0.472 275 V N 2.616 122.636 119.914 0.178 0.000 2.808 275 V HA 0.286 4.406 4.120 0.000 0.000 0.308 275 V C -0.236 175.947 176.094 0.149 0.000 1.099 275 V CA -0.965 61.466 62.300 0.217 0.000 0.920 275 V CB 2.205 34.197 31.823 0.283 0.000 1.014 275 V HN 1.002 nan 8.190 nan 0.000 0.425 276 K N 2.192 122.672 120.400 0.133 0.000 2.276 276 K HA 0.598 4.918 4.320 0.000 0.000 0.259 276 K C 0.447 177.018 176.600 -0.050 0.000 1.001 276 K CA -0.024 56.291 56.287 0.046 0.000 0.927 276 K CB 0.699 33.234 32.500 0.059 0.000 0.969 276 K HN 0.873 nan 8.250 nan 0.000 0.490 277 A N 3.419 126.163 122.820 -0.128 0.000 2.507 277 A HA 0.059 4.379 4.320 0.000 0.000 0.235 277 A C -1.287 176.124 177.584 -0.288 0.000 1.070 277 A CA -0.860 51.031 52.037 -0.244 0.000 0.768 277 A CB -0.369 18.512 19.000 -0.199 0.000 1.011 277 A HN 0.582 nan 8.150 nan 0.000 0.502 278 P HA -0.060 nan 4.420 nan 0.000 0.198 278 P C 1.292 178.586 177.300 -0.009 0.000 1.020 278 P CA 1.204 64.111 63.100 -0.322 0.000 0.835 278 P CB -0.488 31.002 31.700 -0.350 0.000 0.659 279 G N -0.900 107.923 108.800 0.038 0.000 2.335 279 G HA2 0.213 4.173 3.960 0.000 0.000 0.285 279 G HA3 0.213 4.173 3.960 0.000 0.000 0.285 279 G C -0.328 174.774 174.900 0.336 0.000 1.448 279 G CA 0.101 45.307 45.100 0.178 0.000 1.070 279 G HN 0.235 nan 8.290 nan 0.000 0.564 280 F N -2.102 117.839 119.950 -0.016 0.000 2.849 280 F HA 0.610 5.137 4.527 0.000 0.000 0.341 280 F C 1.247 177.042 175.800 -0.009 0.000 1.185 280 F CA 0.079 58.074 58.000 -0.009 0.000 1.007 280 F CB 0.715 39.719 39.000 0.007 0.000 1.454 280 F HN 1.014 nan 8.300 nan 0.000 0.518 281 G N 1.065 109.966 108.800 0.168 0.000 2.551 281 G HA2 -0.314 3.646 3.960 0.000 0.000 0.383 281 G HA3 -0.314 3.646 3.960 0.000 0.000 0.383 281 G C 0.471 175.390 174.900 0.032 0.000 1.370 281 G CA 0.718 45.869 45.100 0.085 0.000 0.940 281 G HN 0.634 nan 8.290 nan 0.000 0.524 282 D N 0.187 120.604 120.400 0.028 0.000 2.378 282 D HA -0.010 4.630 4.640 0.000 0.000 0.227 282 D C 2.210 178.514 176.300 0.006 0.000 1.012 282 D CA 0.722 54.727 54.000 0.008 0.000 0.905 282 D CB 0.043 40.848 40.800 0.009 0.000 0.895 282 D HN 0.483 nan 8.370 nan 0.000 0.532 283 R N 1.240 121.754 120.500 0.023 0.000 2.066 283 R HA -0.035 4.305 4.340 0.000 0.000 0.224 283 R C 2.265 178.570 176.300 0.008 0.000 1.122 283 R CA 0.511 56.624 56.100 0.021 0.000 0.974 283 R CB 0.149 30.474 30.300 0.040 0.000 0.871 283 R HN 0.083 nan 8.270 nan 0.000 0.435 284 R N 0.376 120.877 120.500 0.003 0.000 2.237 284 R HA -0.037 4.303 4.340 0.000 0.000 0.219 284 R C 1.590 177.849 176.300 -0.070 0.000 1.080 284 R CA 1.113 57.187 56.100 -0.044 0.000 0.995 284 R CB -0.141 30.112 30.300 -0.079 0.000 0.875 284 R HN 0.148 nan 8.270 nan 0.000 0.462 285 K N 0.820 121.188 120.400 -0.053 0.000 2.007 285 K HA -0.058 4.262 4.320 0.000 0.000 0.206 285 K C 1.979 178.548 176.600 -0.052 0.000 1.047 285 K CA 1.207 57.459 56.287 -0.058 0.000 0.937 285 K CB 0.008 32.483 32.500 -0.042 0.000 0.718 285 K HN 0.153 nan 8.250 nan 0.000 0.438 286 E N 0.593 120.774 120.200 -0.032 0.000 2.204 286 E HA -0.125 4.225 4.350 0.000 0.000 0.195 286 E C 1.928 178.514 176.600 -0.023 0.000 0.990 286 E CA 1.086 57.471 56.400 -0.023 0.000 0.821 286 E CB 0.016 29.711 29.700 -0.008 0.000 0.750 286 E HN 0.364 nan 8.360 nan 0.000 0.477 287 M N -0.151 119.436 119.600 -0.022 0.000 2.193 287 M HA -0.052 4.428 4.480 0.000 0.000 0.265 287 M C 2.365 178.612 176.300 -0.088 0.000 1.071 287 M CA 0.777 56.071 55.300 -0.010 0.000 1.140 287 M CB -0.168 32.443 32.600 0.019 0.000 1.369 287 M HN 0.064 nan 8.290 nan 0.000 0.423 288 L N -0.034 121.119 121.223 -0.118 0.000 2.042 288 L HA -0.256 4.084 4.340 0.000 0.000 0.210 288 L C 2.674 179.458 176.870 -0.143 0.000 1.076 288 L CA 1.151 55.900 54.840 -0.152 0.000 0.749 288 L CB -0.731 41.246 42.059 -0.137 0.000 0.893 288 L HN 0.247 nan 8.230 nan 0.000 0.432 289 K N 0.134 120.468 120.400 -0.110 0.000 2.103 289 K HA -0.214 4.106 4.320 0.000 0.000 0.207 289 K C 1.654 178.195 176.600 -0.098 0.000 1.048 289 K CA 1.775 58.005 56.287 -0.095 0.000 0.930 289 K CB -0.288 32.172 32.500 -0.066 0.000 0.716 289 K HN 0.312 nan 8.250 nan 0.000 0.444 290 D N 0.348 120.689 120.400 -0.098 0.000 2.097 290 D HA -0.072 4.568 4.640 0.000 0.000 0.197 290 D C 1.945 178.092 176.300 -0.254 0.000 0.984 290 D CA 0.916 54.854 54.000 -0.102 0.000 0.826 290 D CB -0.122 40.676 40.800 -0.004 0.000 0.973 290 D HN 0.161 nan 8.370 nan 0.000 0.460 291 I N 0.870 121.210 120.570 -0.384 0.000 2.208 291 I HA -0.293 3.877 4.170 0.000 0.000 0.245 291 I C 2.366 178.338 176.117 -0.240 0.000 1.097 291 I CA 0.943 61.967 61.300 -0.459 0.000 1.363 291 I CB -0.403 37.397 38.000 -0.334 0.000 1.051 291 I HN -0.038 nan 8.210 nan 0.000 0.413 292 A N 1.331 124.048 122.820 -0.172 0.000 1.837 292 A HA -0.269 4.051 4.320 0.000 0.000 0.216 292 A C 2.615 180.140 177.584 -0.099 0.000 1.210 292 A CA 2.431 54.396 52.037 -0.120 0.000 0.632 292 A CB -1.310 17.623 19.000 -0.111 0.000 0.843 292 A HN 0.423 nan 8.150 nan 0.000 0.448 293 A N -1.132 121.636 122.820 -0.087 0.000 2.009 293 A HA -0.113 4.207 4.320 0.000 0.000 0.222 293 A C 2.204 179.757 177.584 -0.051 0.000 1.175 293 A CA 2.322 54.325 52.037 -0.057 0.000 0.651 293 A CB -1.021 17.955 19.000 -0.040 0.000 0.815 293 A HN 0.554 nan 8.150 nan 0.000 0.459 294 V N -0.166 119.701 119.914 -0.079 0.000 2.407 294 V HA -0.158 3.962 4.120 0.000 0.000 0.245 294 V C 2.802 178.866 176.094 -0.050 0.000 1.041 294 V CA 2.239 64.507 62.300 -0.054 0.000 1.040 294 V CB -1.062 30.713 31.823 -0.079 0.000 0.671 294 V HN 0.820 nan 8.190 nan 0.000 0.455 295 T N -2.927 111.584 114.554 -0.071 0.000 3.035 295 T HA 0.306 4.656 4.350 0.000 0.000 0.259 295 T C 1.676 176.346 174.700 -0.050 0.000 1.078 295 T CA 1.171 63.237 62.100 -0.058 0.000 1.132 295 T CB 0.601 69.433 68.868 -0.059 0.000 0.900 295 T HN 0.830 nan 8.240 nan 0.000 0.480 296 G N 0.940 109.711 108.800 -0.047 0.000 2.279 296 G HA2 -0.090 3.870 3.960 0.000 0.000 0.223 296 G HA3 -0.090 3.870 3.960 0.000 0.000 0.223 296 G C 0.694 175.577 174.900 -0.028 0.000 1.015 296 G CA 0.010 45.089 45.100 -0.034 0.000 0.621 296 G HN 0.944 nan 8.290 nan 0.000 0.506 297 G N -0.273 108.510 108.800 -0.029 0.000 2.518 297 G HA2 0.452 4.412 3.960 0.000 0.000 0.284 297 G HA3 0.452 4.412 3.960 0.000 0.000 0.284 297 G C 0.076 174.946 174.900 -0.049 0.000 1.362 297 G CA 1.238 46.326 45.100 -0.019 0.000 1.065 297 G HN 0.902 nan 8.290 nan 0.000 0.561 298 T N -0.908 113.605 114.554 -0.069 0.000 2.887 298 T HA 0.438 4.788 4.350 0.000 0.000 0.288 298 T C -0.239 174.340 174.700 -0.202 0.000 1.021 298 T CA -0.414 61.603 62.100 -0.139 0.000 1.000 298 T CB 1.945 70.725 68.868 -0.146 0.000 1.034 298 T HN 0.337 nan 8.240 nan 0.000 0.467 299 V N 3.544 123.299 119.914 -0.264 0.000 2.432 299 V HA 0.272 4.392 4.120 0.000 0.000 0.271 299 V C 0.660 176.506 176.094 -0.413 0.000 1.046 299 V CA -0.426 61.715 62.300 -0.265 0.000 0.945 299 V CB 0.482 32.179 31.823 -0.209 0.000 0.992 299 V HN 0.803 nan 8.190 nan 0.000 0.471 300 I N 4.184 124.581 120.570 -0.288 0.000 2.397 300 I HA 0.040 4.210 4.170 0.000 0.000 0.291 300 I C 0.693 176.720 176.117 -0.151 0.000 1.125 300 I CA 0.292 61.442 61.300 -0.250 0.000 1.961 300 I CB -0.396 37.556 38.000 -0.080 0.000 1.508 300 I HN 0.578 nan 8.210 nan 0.000 0.886 301 S N 3.209 118.781 115.700 -0.213 0.000 2.466 301 S HA -0.009 4.461 4.470 0.000 0.000 0.286 301 S C 1.486 176.103 174.600 0.028 0.000 1.221 301 S CA -0.445 57.705 58.200 -0.083 0.000 1.091 301 S CB 0.237 63.383 63.200 -0.089 0.000 0.956 301 S HN 0.667 nan 8.310 nan 0.000 0.501 302 E N 2.235 122.447 120.200 0.021 0.000 2.331 302 E HA -0.239 4.111 4.350 0.000 0.000 0.199 302 E C 0.683 177.314 176.600 0.051 0.000 1.008 302 E CA 1.385 57.812 56.400 0.045 0.000 0.843 302 E CB -0.172 29.538 29.700 0.017 0.000 0.761 302 E HN 0.761 nan 8.360 nan 0.000 0.507 303 E N 0.134 120.359 120.200 0.041 0.000 2.501 303 E HA 0.132 4.482 4.350 0.000 0.000 0.200 303 E C 1.191 177.828 176.600 0.062 0.000 1.016 303 E CA -0.143 56.281 56.400 0.040 0.000 0.921 303 E CB 0.556 30.267 29.700 0.018 0.000 1.034 303 E HN 0.257 nan 8.360 nan 0.000 0.468 304 L N 0.237 121.528 121.223 0.114 0.000 2.575 304 L HA 0.496 4.836 4.340 0.000 0.000 0.228 304 L C 0.920 177.927 176.870 0.227 0.000 1.075 304 L CA 1.209 56.151 54.840 0.170 0.000 0.867 304 L CB 0.647 42.822 42.059 0.193 0.000 1.097 304 L HN 0.279 nan 8.230 nan 0.000 0.485 305 G N -0.285 108.653 108.800 0.231 0.000 2.797 305 G HA2 -0.149 3.811 3.960 0.000 0.000 0.192 305 G HA3 -0.149 3.811 3.960 0.000 0.000 0.192 305 G C -0.623 174.276 174.900 -0.003 0.000 1.101 305 G CA -0.270 44.883 45.100 0.088 0.000 0.930 305 G HN 0.069 nan 8.290 nan 0.000 0.512 306 F N -0.086 119.856 119.950 -0.012 0.000 2.556 306 F HA 0.634 5.161 4.527 0.000 0.000 0.314 306 F C 0.346 176.138 175.800 -0.013 0.000 1.106 306 F CA -0.917 57.075 58.000 -0.012 0.000 0.911 306 F CB 2.287 41.279 39.000 -0.013 0.000 1.190 306 F HN -0.021 nan 8.300 nan 0.000 0.448 307 K N 2.877 123.355 120.400 0.129 0.000 2.235 307 K HA 0.300 4.620 4.320 0.000 0.000 0.266 307 K C 0.606 177.256 176.600 0.083 0.000 0.980 307 K CA -0.712 55.620 56.287 0.075 0.000 0.849 307 K CB 1.998 34.511 32.500 0.023 0.000 1.098 307 K HN 0.587 nan 8.250 nan 0.000 0.445 308 L N 4.699 125.960 121.223 0.062 0.000 2.081 308 L HA -0.232 4.108 4.340 0.000 0.000 0.212 308 L C 1.915 178.804 176.870 0.032 0.000 1.080 308 L CA 1.996 56.863 54.840 0.045 0.000 0.754 308 L CB -0.398 41.676 42.059 0.025 0.000 0.893 308 L HN 0.764 nan 8.230 nan 0.000 0.433 309 E N -1.499 118.715 120.200 0.023 0.000 2.153 309 E HA -0.209 4.141 4.350 0.000 0.000 0.194 309 E C 0.816 177.423 176.600 0.011 0.000 0.988 309 E CA 1.304 57.710 56.400 0.011 0.000 0.811 309 E CB -0.642 29.061 29.700 0.004 0.000 0.746 309 E HN 0.564 nan 8.360 nan 0.000 0.466 310 N N 1.268 119.980 118.700 0.020 0.000 2.322 310 N HA 0.183 4.923 4.740 0.000 0.000 0.216 310 N C -0.239 175.297 175.510 0.043 0.000 1.144 310 N CA 0.388 53.447 53.050 0.015 0.000 0.830 310 N CB 0.615 39.098 38.487 -0.007 0.000 1.034 310 N HN 0.212 nan 8.380 nan 0.000 0.484 311 A N 0.268 123.118 122.820 0.050 0.000 2.313 311 A HA 0.595 4.915 4.320 0.000 0.000 0.261 311 A C 0.477 178.079 177.584 0.031 0.000 1.090 311 A CA 0.157 52.232 52.037 0.064 0.000 0.807 311 A CB 0.479 19.506 19.000 0.045 0.000 1.055 311 A HN 0.151 nan 8.150 nan 0.000 0.492 312 T N 0.447 115.021 114.554 0.034 0.000 2.896 312 T HA 0.418 4.768 4.350 0.000 0.000 0.297 312 T C 0.999 175.696 174.700 -0.005 0.000 1.108 312 T CA -0.683 61.422 62.100 0.009 0.000 1.004 312 T CB 1.194 70.078 68.868 0.026 0.000 1.159 312 T HN 0.406 nan 8.240 nan 0.000 0.499 313 L N 1.141 122.339 121.223 -0.041 0.000 2.362 313 L HA -0.073 4.267 4.340 0.000 0.000 0.219 313 L C 2.748 179.653 176.870 0.060 0.000 1.134 313 L CA 1.095 55.898 54.840 -0.062 0.000 0.807 313 L CB -0.628 41.340 42.059 -0.151 0.000 0.927 313 L HN 0.849 nan 8.230 nan 0.000 0.447 314 S N 0.904 116.634 115.700 0.049 0.000 2.368 314 S HA -0.193 4.277 4.470 0.000 0.000 0.224 314 S C 1.630 176.274 174.600 0.072 0.000 1.029 314 S CA 0.891 59.130 58.200 0.066 0.000 0.988 314 S CB -0.358 62.872 63.200 0.051 0.000 0.838 314 S HN 0.592 nan 8.310 nan 0.000 0.462 315 M N 0.835 120.475 119.600 0.067 0.000 2.853 315 M HA 0.494 4.974 4.480 0.000 0.000 0.274 315 M C -0.533 175.794 176.300 0.045 0.000 1.289 315 M CA -0.096 55.236 55.300 0.054 0.000 1.031 315 M CB -0.302 32.339 32.600 0.068 0.000 1.352 315 M HN 0.105 nan 8.290 nan 0.000 0.485 316 L N 0.855 122.134 121.223 0.093 0.000 2.334 316 L HA 0.772 5.112 4.340 0.000 0.000 0.272 316 L C 0.647 177.586 176.870 0.115 0.000 1.020 316 L CA -0.834 54.087 54.840 0.135 0.000 0.812 316 L CB 1.847 44.078 42.059 0.286 0.000 1.264 316 L HN 0.409 nan 8.230 nan 0.000 0.439 317 G N 1.148 109.994 108.800 0.076 0.000 2.476 317 G HA2 0.525 4.485 3.960 0.000 0.000 0.269 317 G HA3 0.525 4.485 3.960 0.000 0.000 0.269 317 G C -0.837 174.045 174.900 -0.030 0.000 1.195 317 G CA -0.329 44.777 45.100 0.010 0.000 0.843 317 G HN 0.607 nan 8.290 nan 0.000 0.545 318 R N -0.041 120.399 120.500 -0.100 0.000 2.621 318 R HA 0.640 4.980 4.340 0.000 0.000 0.284 318 R C -0.916 175.297 176.300 -0.145 0.000 0.998 318 R CA -0.452 55.519 56.100 -0.215 0.000 0.895 318 R CB 1.907 32.034 30.300 -0.288 0.000 1.195 318 R HN 0.837 nan 8.270 nan 0.000 0.450 319 A N 1.963 124.693 122.820 -0.149 0.000 2.587 319 A HA 0.256 4.576 4.320 0.000 0.000 0.293 319 A C 0.054 177.585 177.584 -0.089 0.000 1.087 319 A CA -0.659 51.323 52.037 -0.091 0.000 0.692 319 A CB 1.835 20.803 19.000 -0.053 0.000 1.291 319 A HN 0.957 nan 8.150 nan 0.000 0.407 320 E N 0.141 120.304 120.200 -0.061 0.000 2.274 320 E HA -0.014 4.336 4.350 0.000 0.000 0.194 320 E C 0.644 177.220 176.600 -0.039 0.000 0.996 320 E CA 0.916 57.286 56.400 -0.051 0.000 0.840 320 E CB 0.152 29.831 29.700 -0.036 0.000 0.772 320 E HN 0.497 nan 8.360 nan 0.000 0.491 321 R N -1.384 119.097 120.500 -0.032 0.000 2.765 321 R HA 0.359 4.699 4.340 0.000 0.000 0.277 321 R C -2.201 174.090 176.300 -0.015 0.000 1.028 321 R CA -0.606 55.482 56.100 -0.020 0.000 0.860 321 R CB 1.889 32.181 30.300 -0.014 0.000 1.270 321 R HN -0.052 nan 8.270 nan 0.000 0.484 322 V N 2.831 122.740 119.914 -0.008 0.000 2.653 322 V HA 0.470 4.590 4.120 0.000 0.000 0.298 322 V C -0.878 175.217 176.094 0.001 0.000 1.097 322 V CA -0.720 61.577 62.300 -0.006 0.000 0.908 322 V CB 1.949 33.773 31.823 0.001 0.000 1.024 322 V HN 0.666 nan 8.190 nan 0.000 0.435 323 R N 4.717 125.209 120.500 -0.013 0.000 2.460 323 R HA 0.791 5.131 4.340 0.000 0.000 0.303 323 R C -1.117 175.175 176.300 -0.014 0.000 0.968 323 R CA -0.582 55.516 56.100 -0.003 0.000 0.889 323 R CB 2.131 32.421 30.300 -0.016 0.000 1.123 323 R HN 0.591 nan 8.270 nan 0.000 0.455 324 I N 2.053 122.647 120.570 0.039 0.000 2.500 324 I HA 0.243 4.413 4.170 0.000 0.000 0.286 324 I C -0.334 175.783 176.117 0.001 0.000 1.063 324 I CA -0.503 60.816 61.300 0.032 0.000 1.062 324 I CB 2.329 40.427 38.000 0.163 0.000 1.223 324 I HN 0.546 nan 8.210 nan 0.000 0.435 325 T N 3.662 118.099 114.554 -0.195 0.000 2.936 325 T HA 0.199 4.549 4.350 0.000 0.000 0.282 325 T C 1.117 175.343 174.700 -0.791 0.000 1.003 325 T CA -0.791 61.133 62.100 -0.292 0.000 1.005 325 T CB 2.039 70.811 68.868 -0.160 0.000 1.097 325 T HN 0.591 nan 8.240 nan 0.000 0.532 326 K N 0.858 120.833 120.400 -0.708 0.000 2.242 326 K HA -0.203 4.117 4.320 0.000 0.000 0.206 326 K C 0.591 176.937 176.600 -0.424 0.000 1.045 326 K CA 2.089 57.969 56.287 -0.679 0.000 0.930 326 K CB -0.005 32.415 32.500 -0.133 0.000 0.726 326 K HN 0.743 nan 8.250 nan 0.000 0.462 327 D N -1.740 118.489 120.400 -0.286 0.000 2.602 327 D HA 0.056 4.696 4.640 0.000 0.000 0.265 327 D C -0.531 175.706 176.300 -0.105 0.000 1.454 327 D CA -0.267 53.647 54.000 -0.142 0.000 0.795 327 D CB 0.181 40.938 40.800 -0.073 0.000 1.140 327 D HN 0.206 nan 8.370 nan 0.000 0.486 328 E N 0.098 120.202 120.200 -0.160 0.000 2.356 328 E HA 0.490 4.840 4.350 0.000 0.000 0.275 328 E C -1.533 174.945 176.600 -0.204 0.000 0.904 328 E CA -0.427 55.884 56.400 -0.148 0.000 0.757 328 E CB 2.377 31.999 29.700 -0.131 0.000 1.232 328 E HN -0.147 nan 8.360 nan 0.000 0.442 329 T N 2.005 116.350 114.554 -0.348 0.000 2.928 329 T HA 0.405 4.755 4.350 0.000 0.000 0.296 329 T C -1.240 173.154 174.700 -0.510 0.000 1.000 329 T CA -0.535 61.300 62.100 -0.442 0.000 0.989 329 T CB 1.629 70.141 68.868 -0.594 0.000 1.005 329 T HN 0.343 nan 8.240 nan 0.000 0.442 330 T N 3.781 118.178 114.554 -0.260 0.000 2.809 330 T HA 0.502 4.852 4.350 0.000 0.000 0.284 330 T C 0.115 174.767 174.700 -0.079 0.000 0.992 330 T CA -0.527 61.474 62.100 -0.164 0.000 0.957 330 T CB 0.618 69.426 68.868 -0.101 0.000 0.942 330 T HN 0.472 nan 8.240 nan 0.000 0.439 331 I N 3.944 124.504 120.570 -0.017 0.000 2.276 331 I HA 0.238 4.408 4.170 0.000 0.000 0.290 331 I C 0.197 176.333 176.117 0.032 0.000 1.109 331 I CA -0.610 60.705 61.300 0.025 0.000 1.229 331 I CB 0.414 38.456 38.000 0.070 0.000 1.452 331 I HN 0.301 nan 8.210 nan 0.000 0.497 332 V N 4.519 124.437 119.914 0.006 0.000 3.003 332 V HA 0.285 4.405 4.120 0.000 0.000 0.305 332 V C 1.393 177.485 176.094 -0.003 0.000 1.078 332 V CA -0.063 62.239 62.300 0.004 0.000 1.083 332 V CB 1.218 33.037 31.823 -0.007 0.000 1.039 332 V HN 0.997 nan 8.190 nan 0.000 0.481 333 G N 2.933 111.730 108.800 -0.004 0.000 2.421 333 G HA2 -0.166 3.794 3.960 0.000 0.000 0.300 333 G HA3 -0.166 3.794 3.960 0.000 0.000 0.300 333 G C 0.580 175.468 174.900 -0.021 0.000 0.974 333 G CA 0.144 45.236 45.100 -0.014 0.000 1.062 333 G HN 1.470 nan 8.290 nan 0.000 0.514 334 G N -0.536 108.259 108.800 -0.008 0.000 2.353 334 G HA2 0.395 4.355 3.960 0.000 0.000 0.239 334 G HA3 0.395 4.355 3.960 0.000 0.000 0.239 334 G C 0.837 175.720 174.900 -0.029 0.000 1.295 334 G CA -0.329 44.760 45.100 -0.019 0.000 0.884 334 G HN 0.299 nan 8.290 nan 0.000 0.537 335 K N 2.142 122.515 120.400 -0.046 0.000 2.417 335 K HA 0.083 4.403 4.320 0.000 0.000 0.196 335 K C 1.661 178.240 176.600 -0.035 0.000 1.023 335 K CA 0.168 56.427 56.287 -0.045 0.000 1.122 335 K CB 0.212 32.672 32.500 -0.067 0.000 0.850 335 K HN 0.555 nan 8.250 nan 0.000 0.521 336 G N 1.732 110.513 108.800 -0.031 0.000 2.818 336 G HA2 -0.166 3.794 3.960 0.000 0.000 0.235 336 G HA3 -0.166 3.794 3.960 0.000 0.000 0.235 336 G C -0.332 174.558 174.900 -0.018 0.000 1.244 336 G CA -0.234 44.850 45.100 -0.027 0.000 0.853 336 G HN 0.161 nan 8.290 nan 0.000 0.596 337 K N 0.358 120.749 120.400 -0.015 0.000 2.297 337 K HA 0.129 4.449 4.320 0.000 0.000 0.286 337 K C 1.517 178.114 176.600 -0.005 0.000 1.053 337 K CA -0.392 55.889 56.287 -0.009 0.000 0.940 337 K CB 0.800 33.295 32.500 -0.008 0.000 1.019 337 K HN 0.561 nan 8.250 nan 0.000 0.475 338 K N 2.790 123.188 120.400 -0.003 0.000 2.044 338 K HA -0.241 4.079 4.320 0.000 0.000 0.210 338 K C 0.849 177.450 176.600 0.002 0.000 1.049 338 K CA 2.109 58.396 56.287 0.001 0.000 0.927 338 K CB 0.174 32.674 32.500 0.000 0.000 0.713 338 K HN 0.550 nan 8.250 nan 0.000 0.443 339 E N 0.773 120.974 120.200 0.001 0.000 2.204 339 E HA -0.154 4.196 4.350 0.000 0.000 0.195 339 E C 1.485 178.086 176.600 0.001 0.000 0.990 339 E CA 1.549 57.950 56.400 0.002 0.000 0.821 339 E CB -0.123 29.578 29.700 0.001 0.000 0.750 339 E HN 0.407 nan 8.360 nan 0.000 0.477 340 D N -0.163 120.236 120.400 -0.002 0.000 2.117 340 D HA -0.082 4.558 4.640 0.000 0.000 0.198 340 D C 1.699 177.998 176.300 -0.001 0.000 0.982 340 D CA 0.842 54.839 54.000 -0.005 0.000 0.828 340 D CB 0.014 40.807 40.800 -0.012 0.000 0.967 340 D HN 0.147 nan 8.370 nan 0.000 0.464 341 I N 0.774 121.346 120.570 0.004 0.000 2.133 341 I HA -0.220 3.950 4.170 0.000 0.000 0.238 341 I C 2.202 178.330 176.117 0.018 0.000 1.074 341 I CA 1.146 62.454 61.300 0.015 0.000 1.342 341 I CB -0.347 37.666 38.000 0.021 0.000 1.053 341 I HN 0.021 nan 8.210 nan 0.000 0.404 342 E N 1.125 121.333 120.200 0.013 0.000 2.070 342 E HA -0.263 4.087 4.350 0.000 0.000 0.197 342 E C 2.303 178.909 176.600 0.011 0.000 1.004 342 E CA 1.524 57.931 56.400 0.012 0.000 0.805 342 E CB -0.267 29.438 29.700 0.009 0.000 0.744 342 E HN 0.532 nan 8.360 nan 0.000 0.451 343 A N 1.149 123.974 122.820 0.007 0.000 1.972 343 A HA -0.175 4.145 4.320 0.000 0.000 0.219 343 A C 2.098 179.686 177.584 0.006 0.000 1.169 343 A CA 1.424 53.464 52.037 0.006 0.000 0.635 343 A CB -0.288 18.714 19.000 0.003 0.000 0.810 343 A HN -0.019 nan 8.150 nan 0.000 0.446 344 R N -0.040 120.465 120.500 0.008 0.000 2.090 344 R HA 0.135 4.475 4.340 0.000 0.000 0.228 344 R C 1.753 178.064 176.300 0.019 0.000 1.110 344 R CA 1.225 57.331 56.100 0.011 0.000 0.973 344 R CB -0.612 29.695 30.300 0.011 0.000 0.869 344 R HN 0.583 nan 8.270 nan 0.000 0.440 345 I N 0.563 121.147 120.570 0.023 0.000 2.110 345 I HA -0.264 3.906 4.170 0.000 0.000 0.236 345 I C 1.383 177.510 176.117 0.016 0.000 1.068 345 I CA 1.276 62.591 61.300 0.024 0.000 1.333 345 I CB -0.376 37.639 38.000 0.025 0.000 1.054 345 I HN 0.197 nan 8.210 nan 0.000 0.402 346 N N 1.199 119.906 118.700 0.012 0.000 2.503 346 N HA -0.139 4.601 4.740 0.000 0.000 0.189 346 N C 1.640 177.155 175.510 0.007 0.000 1.048 346 N CA 1.331 54.386 53.050 0.009 0.000 0.905 346 N CB -0.369 38.122 38.487 0.007 0.000 0.951 346 N HN 0.500 nan 8.380 nan 0.000 0.446 347 G N 0.741 109.546 108.800 0.008 0.000 2.430 347 G HA2 -0.069 3.891 3.960 0.000 0.000 0.216 347 G HA3 -0.069 3.891 3.960 0.000 0.000 0.216 347 G C 1.656 176.559 174.900 0.005 0.000 1.146 347 G CA 0.048 45.152 45.100 0.006 0.000 0.793 347 G HN 0.243 nan 8.290 nan 0.000 0.537 348 I N 0.255 120.830 120.570 0.007 0.000 2.233 348 I HA -0.074 4.096 4.170 0.000 0.000 0.243 348 I C 2.739 178.858 176.117 0.002 0.000 1.093 348 I CA 0.943 62.245 61.300 0.005 0.000 1.380 348 I CB -0.200 37.804 38.000 0.008 0.000 1.067 348 I HN 0.061 nan 8.210 nan 0.000 0.413 349 K N 1.189 121.592 120.400 0.004 0.000 1.991 349 K HA -0.198 4.122 4.320 0.000 0.000 0.212 349 K C 1.769 178.370 176.600 0.003 0.000 1.049 349 K CA 1.513 57.802 56.287 0.003 0.000 0.932 349 K CB -0.243 32.260 32.500 0.005 0.000 0.717 349 K HN -0.025 nan 8.250 nan 0.000 0.441 350 K N 1.041 121.444 120.400 0.004 0.000 2.664 350 K HA -0.075 4.245 4.320 0.000 0.000 0.193 350 K C 1.358 177.959 176.600 0.002 0.000 1.028 350 K CA 0.673 56.962 56.287 0.003 0.000 1.005 350 K CB 0.026 32.528 32.500 0.004 0.000 0.815 350 K HN 0.216 nan 8.250 nan 0.000 0.496 351 E N -0.662 119.539 120.200 0.001 0.000 2.414 351 E HA 0.098 4.448 4.350 0.000 0.000 0.208 351 E C 1.410 178.009 176.600 -0.001 0.000 0.820 351 E CA 0.121 56.521 56.400 0.000 0.000 1.143 351 E CB 0.263 29.962 29.700 -0.001 0.000 1.150 351 E HN 0.192 nan 8.360 nan 0.000 0.540 352 L N 1.912 123.134 121.223 -0.002 0.000 2.191 352 L HA -0.099 4.241 4.340 0.000 0.000 0.212 352 L C 1.666 178.535 176.870 -0.001 0.000 1.103 352 L CA 1.335 56.173 54.840 -0.004 0.000 0.769 352 L CB -0.296 41.761 42.059 -0.005 0.000 0.908 352 L HN 0.173 nan 8.230 nan 0.000 0.438 353 E N -0.729 119.472 120.200 0.001 0.000 2.379 353 E HA -0.010 4.340 4.350 0.000 0.000 0.209 353 E C 0.223 176.825 176.600 0.003 0.000 1.284 353 E CA 0.294 56.695 56.400 0.003 0.000 1.333 353 E CB -0.098 29.604 29.700 0.003 0.000 1.307 353 E HN 0.238 nan 8.360 nan 0.000 0.441 354 T N -1.209 113.347 114.554 0.003 0.000 3.419 354 T HA 0.014 4.364 4.350 0.000 0.000 0.291 354 T C 0.070 174.773 174.700 0.005 0.000 0.865 354 T CA -0.311 61.792 62.100 0.004 0.000 0.861 354 T CB 0.754 69.624 68.868 0.004 0.000 1.229 354 T HN 0.125 nan 8.240 nan 0.000 0.727 355 T N 2.554 117.110 114.554 0.003 0.000 2.856 355 T HA 0.368 4.718 4.350 0.000 0.000 0.292 355 T C 0.186 174.891 174.700 0.009 0.000 0.980 355 T CA -0.355 61.747 62.100 0.004 0.000 1.091 355 T CB 1.606 70.471 68.868 -0.004 0.000 0.936 355 T HN 0.028 nan 8.240 nan 0.000 0.503 356 D N 1.453 121.861 120.400 0.014 0.000 2.999 356 D HA 0.031 4.671 4.640 0.000 0.000 0.273 356 D C 0.970 177.288 176.300 0.029 0.000 1.485 356 D CA 0.441 54.453 54.000 0.019 0.000 1.101 356 D CB -0.423 40.389 40.800 0.020 0.000 1.109 356 D HN 0.620 nan 8.370 nan 0.000 0.368 357 S N 2.092 117.816 115.700 0.040 0.000 3.631 357 S HA -0.165 4.305 4.470 0.000 0.000 0.431 357 S C 1.005 175.650 174.600 0.075 0.000 1.132 357 S CA 0.166 58.406 58.200 0.066 0.000 1.188 357 S CB 0.181 63.435 63.200 0.091 0.000 0.805 357 S HN 0.247 nan 8.310 nan 0.000 0.526 358 E N 2.283 122.527 120.200 0.072 0.000 2.284 358 E HA -0.282 4.068 4.350 0.000 0.000 0.200 358 E C 1.225 177.889 176.600 0.107 0.000 1.008 358 E CA 1.494 57.935 56.400 0.069 0.000 0.829 358 E CB -0.161 29.576 29.700 0.062 0.000 0.744 358 E HN 0.983 nan 8.360 nan 0.000 0.491 359 Y N 0.287 120.586 120.300 -0.001 0.000 2.200 359 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 359 Y C 2.037 177.937 175.900 0.000 0.000 1.137 359 Y CA 1.441 59.540 58.100 -0.002 0.000 1.163 359 Y CB -0.674 37.785 38.460 -0.003 0.000 0.988 359 Y HN 0.092 nan 8.280 nan 0.000 0.518 360 A N 0.555 123.326 122.820 -0.081 0.000 2.015 360 A HA -0.141 4.179 4.320 0.000 0.000 0.219 360 A C 2.270 179.776 177.584 -0.130 0.000 1.163 360 A CA 1.465 53.405 52.037 -0.161 0.000 0.646 360 A CB -0.508 18.466 19.000 -0.043 0.000 0.806 360 A HN 0.532 nan 8.150 nan 0.000 0.448 361 R N -0.431 120.028 120.500 -0.068 0.000 2.153 361 R HA -0.029 4.311 4.340 0.000 0.000 0.218 361 R C 1.715 177.978 176.300 -0.060 0.000 1.072 361 R CA 1.181 57.253 56.100 -0.046 0.000 0.990 361 R CB -0.150 30.142 30.300 -0.013 0.000 0.889 361 R HN 0.650 nan 8.270 nan 0.000 0.452 362 E N 0.651 120.800 120.200 -0.085 0.000 2.158 362 E HA -0.073 4.277 4.350 0.000 0.000 0.191 362 E C 1.700 178.230 176.600 -0.117 0.000 0.982 362 E CA 0.691 57.046 56.400 -0.075 0.000 0.823 362 E CB 0.254 29.934 29.700 -0.033 0.000 0.766 362 E HN 0.244 nan 8.360 nan 0.000 0.468 363 K N 0.717 120.993 120.400 -0.207 0.000 2.021 363 K HA -0.005 4.315 4.320 0.000 0.000 0.205 363 K C 1.936 178.474 176.600 -0.104 0.000 1.047 363 K CA 0.687 56.861 56.287 -0.189 0.000 0.943 363 K CB -0.142 32.181 32.500 -0.294 0.000 0.725 363 K HN 0.138 nan 8.250 nan 0.000 0.439 364 L N 1.484 122.650 121.223 -0.094 0.000 2.749 364 L HA -0.101 4.239 4.340 0.000 0.000 0.245 364 L C 2.077 178.927 176.870 -0.035 0.000 1.156 364 L CA 0.569 55.380 54.840 -0.050 0.000 0.890 364 L CB -0.343 41.690 42.059 -0.042 0.000 1.036 364 L HN 0.296 nan 8.230 nan 0.000 0.441 365 Q N -0.263 119.511 119.800 -0.044 0.000 2.532 365 Q HA -0.054 4.286 4.340 0.000 0.000 0.247 365 Q C 1.857 177.838 176.000 -0.032 0.000 0.872 365 Q CA 0.307 56.091 55.803 -0.031 0.000 0.963 365 Q CB 0.532 29.251 28.738 -0.031 0.000 1.159 365 Q HN 0.626 nan 8.270 nan 0.000 0.598 366 E N 0.326 120.500 120.200 -0.043 0.000 2.338 366 E HA -0.152 4.199 4.350 0.000 0.000 0.197 366 E C 1.712 178.280 176.600 -0.053 0.000 1.007 366 E CA 0.506 56.876 56.400 -0.051 0.000 0.849 366 E CB 0.035 29.704 29.700 -0.051 0.000 0.774 366 E HN 0.112 nan 8.360 nan 0.000 0.506 367 R N 0.192 120.680 120.500 -0.021 0.000 2.055 367 R HA -0.038 4.302 4.340 0.000 0.000 0.228 367 R C 2.353 178.668 176.300 0.026 0.000 1.143 367 R CA 1.141 57.255 56.100 0.023 0.000 0.945 367 R CB -0.404 29.922 30.300 0.043 0.000 0.841 367 R HN 0.203 nan 8.270 nan 0.000 0.429 368 L N 0.834 122.066 121.223 0.015 0.000 2.353 368 L HA -0.065 4.275 4.340 0.000 0.000 0.220 368 L C 1.814 178.687 176.870 0.005 0.000 1.133 368 L CA 1.569 56.420 54.840 0.018 0.000 0.798 368 L CB -0.460 41.604 42.059 0.009 0.000 0.922 368 L HN 0.159 nan 8.230 nan 0.000 0.445 369 A N -0.511 122.297 122.820 -0.020 0.000 1.861 369 A HA -0.110 4.210 4.320 0.000 0.000 0.212 369 A C 2.267 179.815 177.584 -0.060 0.000 1.199 369 A CA 1.291 53.308 52.037 -0.033 0.000 0.613 369 A CB -0.361 18.611 19.000 -0.047 0.000 0.846 369 A HN 0.430 nan 8.150 nan 0.000 0.446 370 K N -0.001 120.315 120.400 -0.140 0.000 2.032 370 K HA -0.088 4.232 4.320 0.000 0.000 0.209 370 K C 1.838 178.378 176.600 -0.100 0.000 1.048 370 K CA 1.504 57.609 56.287 -0.304 0.000 0.927 370 K CB -0.500 31.514 32.500 -0.809 0.000 0.712 370 K HN 0.415 nan 8.250 nan 0.000 0.441 371 L N 0.408 121.668 121.223 0.061 0.000 2.127 371 L HA -0.163 4.177 4.340 0.000 0.000 0.211 371 L C 2.084 179.011 176.870 0.095 0.000 1.089 371 L CA 0.920 55.865 54.840 0.175 0.000 0.757 371 L CB -0.406 41.742 42.059 0.148 0.000 0.899 371 L HN 0.211 nan 8.230 nan 0.000 0.434 372 A N -0.372 122.476 122.820 0.047 0.000 2.370 372 A HA 0.348 4.668 4.320 0.000 0.000 0.238 372 A C 1.571 179.171 177.584 0.027 0.000 1.289 372 A CA 0.447 52.504 52.037 0.033 0.000 0.885 372 A CB -0.582 18.432 19.000 0.023 0.000 0.961 372 A HN 0.464 nan 8.150 nan 0.000 0.499 373 G N -0.868 107.949 108.800 0.029 0.000 2.379 373 G HA2 -0.090 3.870 3.960 0.000 0.000 0.297 373 G HA3 -0.090 3.870 3.960 0.000 0.000 0.297 373 G C 0.599 175.515 174.900 0.025 0.000 1.004 373 G CA 0.416 45.528 45.100 0.021 0.000 0.921 373 G HN 1.500 nan 8.290 nan 0.000 0.511 374 G N -1.001 107.809 108.800 0.017 0.000 4.487 374 G HA2 0.578 4.538 3.960 0.000 0.000 0.339 374 G HA3 0.578 4.538 3.960 0.000 0.000 0.339 374 G C -0.692 174.225 174.900 0.028 0.000 1.482 374 G CA -0.203 44.924 45.100 0.045 0.000 1.069 374 G HN 0.810 nan 8.290 nan 0.000 0.515 375 V N 1.223 121.155 119.914 0.030 0.000 2.443 375 V HA 0.740 4.860 4.120 0.000 0.000 0.293 375 V C 0.161 176.226 176.094 -0.049 0.000 1.021 375 V CA -0.747 61.537 62.300 -0.026 0.000 0.848 375 V CB 1.375 33.157 31.823 -0.068 0.000 0.998 375 V HN 0.773 nan 8.190 nan 0.000 0.424 376 A N 4.835 127.571 122.820 -0.140 0.000 2.312 376 A HA 0.934 5.254 4.320 0.000 0.000 0.328 376 A C -0.900 176.507 177.584 -0.296 0.000 1.158 376 A CA -0.578 51.235 52.037 -0.374 0.000 0.821 376 A CB 1.730 20.449 19.000 -0.468 0.000 1.170 376 A HN 0.720 nan 8.150 nan 0.000 0.490 377 V N 3.175 122.879 119.914 -0.350 0.000 2.567 377 V HA 0.283 4.403 4.120 0.000 0.000 0.298 377 V C -0.764 175.162 176.094 -0.280 0.000 1.047 377 V CA -0.082 62.065 62.300 -0.255 0.000 0.880 377 V CB 1.496 33.208 31.823 -0.184 0.000 1.009 377 V HN 0.760 nan 8.190 nan 0.000 0.429 378 I N 5.180 125.572 120.570 -0.296 0.000 2.315 378 I HA 0.486 4.656 4.170 0.000 0.000 0.291 378 I C 0.384 176.298 176.117 -0.339 0.000 1.006 378 I CA -0.390 60.693 61.300 -0.363 0.000 1.265 378 I CB 0.951 38.623 38.000 -0.546 0.000 1.387 378 I HN 0.419 nan 8.210 nan 0.000 0.475 379 R N 5.791 126.133 120.500 -0.264 0.000 2.247 379 R HA 0.402 4.742 4.340 0.000 0.000 0.329 379 R C -0.854 175.330 176.300 -0.194 0.000 1.014 379 R CA -0.692 55.290 56.100 -0.197 0.000 0.907 379 R CB 1.335 31.558 30.300 -0.128 0.000 1.146 379 R HN 0.388 nan 8.270 nan 0.000 0.499 380 V N 2.738 122.521 119.914 -0.218 0.000 2.521 380 V HA 0.192 4.312 4.120 0.000 0.000 0.286 380 V C 1.056 177.131 176.094 -0.033 0.000 1.034 380 V CA -0.108 62.114 62.300 -0.130 0.000 1.045 380 V CB 1.034 32.811 31.823 -0.077 0.000 0.974 380 V HN 0.862 nan 8.190 nan 0.000 0.480 381 G N 2.942 111.746 108.800 0.007 0.000 2.432 381 G HA2 0.846 4.806 3.960 0.000 0.000 0.331 381 G HA3 0.846 4.806 3.960 0.000 0.000 0.331 381 G C -0.652 174.270 174.900 0.036 0.000 1.170 381 G CA -0.036 45.072 45.100 0.014 0.000 0.943 381 G HN 1.226 nan 8.290 nan 0.000 0.483 382 A N -0.603 122.233 122.820 0.026 0.000 2.586 382 A HA 0.780 5.100 4.320 0.000 0.000 0.290 382 A C 0.505 178.100 177.584 0.018 0.000 1.086 382 A CA 0.326 52.380 52.037 0.028 0.000 0.665 382 A CB 0.749 19.770 19.000 0.035 0.000 1.279 382 A HN 1.831 nan 8.150 nan 0.000 0.423 383 A N -0.425 122.405 122.820 0.016 0.000 2.095 383 A HA 0.498 4.818 4.320 0.000 0.000 0.212 383 A C 1.048 178.638 177.584 0.010 0.000 1.162 383 A CA 1.911 53.955 52.037 0.012 0.000 0.753 383 A CB -0.322 18.684 19.000 0.010 0.000 0.840 383 A HN 2.018 nan 8.150 nan 0.000 0.468 384 T N -4.380 110.182 114.554 0.012 0.000 2.903 384 T HA 0.498 4.848 4.350 0.000 0.000 0.299 384 T C 0.316 175.024 174.700 0.013 0.000 1.093 384 T CA -0.076 62.031 62.100 0.011 0.000 1.002 384 T CB 1.873 70.747 68.868 0.010 0.000 1.127 384 T HN -0.021 nan 8.240 nan 0.000 0.488 385 E N 1.400 121.607 120.200 0.011 0.000 2.058 385 E HA -0.107 4.243 4.350 0.000 0.000 0.194 385 E C 1.997 178.606 176.600 0.015 0.000 0.997 385 E CA 2.387 58.794 56.400 0.012 0.000 0.801 385 E CB -0.926 28.780 29.700 0.010 0.000 0.746 385 E HN 0.787 nan 8.360 nan 0.000 0.450 386 T N 0.358 114.920 114.554 0.012 0.000 2.684 386 T HA -0.201 4.149 4.350 0.000 0.000 0.267 386 T C 1.742 176.451 174.700 0.015 0.000 1.036 386 T CA 1.570 63.676 62.100 0.011 0.000 1.148 386 T CB -0.341 68.531 68.868 0.007 0.000 0.863 386 T HN 0.363 nan 8.240 nan 0.000 0.436 387 E N 0.414 120.625 120.200 0.017 0.000 2.031 387 E HA -0.146 4.204 4.350 0.000 0.000 0.193 387 E C 2.200 178.821 176.600 0.036 0.000 0.994 387 E CA 0.967 57.380 56.400 0.022 0.000 0.800 387 E CB -0.248 29.464 29.700 0.021 0.000 0.752 387 E HN 0.270 nan 8.360 nan 0.000 0.447 388 L N 1.939 123.184 121.223 0.036 0.000 1.971 388 L HA -0.257 4.083 4.340 0.000 0.000 0.215 388 L C 2.400 179.307 176.870 0.061 0.000 1.072 388 L CA 2.391 57.260 54.840 0.048 0.000 0.758 388 L CB -0.649 41.429 42.059 0.033 0.000 0.889 388 L HN 0.080 nan 8.230 nan 0.000 0.433 389 K N -1.134 119.293 120.400 0.046 0.000 2.173 389 K HA -0.289 4.031 4.320 0.000 0.000 0.207 389 K C 2.066 178.713 176.600 0.079 0.000 1.046 389 K CA 1.918 58.237 56.287 0.052 0.000 0.929 389 K CB -0.080 32.436 32.500 0.027 0.000 0.720 389 K HN 0.479 nan 8.250 nan 0.000 0.453 390 E N 0.848 121.089 120.200 0.068 0.000 2.060 390 E HA -0.103 4.247 4.350 0.000 0.000 0.189 390 E C 1.798 178.471 176.600 0.122 0.000 0.974 390 E CA 1.305 57.755 56.400 0.084 0.000 0.808 390 E CB -0.034 29.689 29.700 0.038 0.000 0.768 390 E HN 0.228 nan 8.360 nan 0.000 0.453 391 K N 0.691 121.151 120.400 0.099 0.000 2.044 391 K HA -0.258 4.062 4.320 0.000 0.000 0.210 391 K C 2.216 178.951 176.600 0.225 0.000 1.049 391 K CA 1.966 58.323 56.287 0.116 0.000 0.927 391 K CB -0.176 32.399 32.500 0.125 0.000 0.713 391 K HN 0.010 nan 8.250 nan 0.000 0.443 392 K N -0.475 120.056 120.400 0.218 0.000 2.063 392 K HA -0.267 4.053 4.320 0.000 0.000 0.208 392 K C 2.186 178.918 176.600 0.221 0.000 1.048 392 K CA 2.068 58.492 56.287 0.228 0.000 0.928 392 K CB -0.265 32.306 32.500 0.119 0.000 0.713 392 K HN 0.304 nan 8.250 nan 0.000 0.442 393 H N 0.444 119.570 119.070 0.093 0.000 2.352 393 H HA -0.032 4.524 4.556 0.000 0.000 0.299 393 H C 1.964 177.324 175.328 0.053 0.000 1.097 393 H CA 1.967 58.051 56.048 0.061 0.000 1.311 393 H CB 0.172 29.951 29.762 0.029 0.000 1.377 393 H HN 0.151 nan 8.280 nan 0.000 0.504 394 R N -0.930 119.593 120.500 0.038 0.000 2.091 394 R HA -0.155 4.185 4.340 0.000 0.000 0.238 394 R C 2.242 178.457 176.300 -0.141 0.000 1.136 394 R CA 1.681 57.727 56.100 -0.091 0.000 0.959 394 R CB -0.477 29.747 30.300 -0.127 0.000 0.856 394 R HN 0.333 nan 8.270 nan 0.000 0.437 395 F N 1.275 121.177 119.950 -0.080 0.000 2.095 395 F HA -0.215 4.312 4.527 0.000 0.000 0.298 395 F C 2.407 178.139 175.800 -0.113 0.000 1.104 395 F CA 1.552 59.504 58.000 -0.080 0.000 1.232 395 F CB -0.158 38.804 39.000 -0.062 0.000 0.987 395 F HN 0.089 nan 8.300 nan 0.000 0.475 396 E N -0.108 120.122 120.200 0.050 0.000 2.085 396 E HA -0.235 4.115 4.350 0.000 0.000 0.194 396 E C 1.730 178.253 176.600 -0.128 0.000 0.994 396 E CA 1.483 57.844 56.400 -0.065 0.000 0.801 396 E CB -0.309 29.310 29.700 -0.134 0.000 0.743 396 E HN 0.392 nan 8.360 nan 0.000 0.453 397 D N 0.631 120.892 120.400 -0.231 0.000 2.084 397 D HA -0.120 4.520 4.640 0.000 0.000 0.194 397 D C 2.002 178.249 176.300 -0.089 0.000 0.990 397 D CA 1.399 55.294 54.000 -0.175 0.000 0.826 397 D CB -0.423 40.267 40.800 -0.183 0.000 0.971 397 D HN 0.156 nan 8.370 nan 0.000 0.453 398 A N 0.884 123.656 122.820 -0.080 0.000 1.903 398 A HA -0.222 4.098 4.320 0.000 0.000 0.219 398 A C 2.443 180.014 177.584 -0.021 0.000 1.191 398 A CA 1.433 53.438 52.037 -0.053 0.000 0.638 398 A CB -0.982 17.981 19.000 -0.062 0.000 0.823 398 A HN 0.255 nan 8.150 nan 0.000 0.451 399 L N -0.475 120.747 121.223 -0.002 0.000 1.994 399 L HA -0.230 4.110 4.340 0.000 0.000 0.208 399 L C 2.404 179.267 176.870 -0.011 0.000 1.071 399 L CA 1.513 56.354 54.840 0.002 0.000 0.745 399 L CB -0.807 41.256 42.059 0.007 0.000 0.892 399 L HN 0.426 nan 8.230 nan 0.000 0.431 400 N N 0.260 118.947 118.700 -0.022 0.000 2.192 400 N HA -0.213 4.527 4.740 0.000 0.000 0.188 400 N C 1.761 177.262 175.510 -0.016 0.000 1.013 400 N CA 1.614 54.653 53.050 -0.019 0.000 0.863 400 N CB -0.226 38.246 38.487 -0.026 0.000 0.990 400 N HN 0.396 nan 8.380 nan 0.000 0.430 401 A N 1.025 123.832 122.820 -0.021 0.000 1.832 401 A HA -0.106 4.214 4.320 0.000 0.000 0.214 401 A C 2.434 180.011 177.584 -0.012 0.000 1.200 401 A CA 2.051 54.077 52.037 -0.018 0.000 0.610 401 A CB -1.229 17.755 19.000 -0.026 0.000 0.842 401 A HN 0.283 nan 8.150 nan 0.000 0.444 402 T N 0.294 114.842 114.554 -0.010 0.000 2.653 402 T HA -0.225 4.125 4.350 0.000 0.000 0.268 402 T C 2.089 176.787 174.700 -0.002 0.000 1.035 402 T CA 1.681 63.778 62.100 -0.004 0.000 1.154 402 T CB -0.349 68.519 68.868 0.001 0.000 0.862 402 T HN 0.346 nan 8.240 nan 0.000 0.441 403 R N 1.417 121.916 120.500 -0.003 0.000 2.094 403 R HA 0.014 4.354 4.340 0.000 0.000 0.239 403 R C 2.811 179.111 176.300 -0.001 0.000 1.137 403 R CA 1.724 57.824 56.100 -0.001 0.000 0.943 403 R CB -1.425 28.875 30.300 -0.001 0.000 0.850 403 R HN 0.507 nan 8.270 nan 0.000 0.433 404 A N 1.055 123.874 122.820 -0.002 0.000 1.972 404 A HA -0.040 4.280 4.320 0.000 0.000 0.219 404 A C 2.392 179.975 177.584 -0.002 0.000 1.169 404 A CA 1.778 53.814 52.037 -0.001 0.000 0.635 404 A CB -0.517 18.481 19.000 -0.003 0.000 0.810 404 A HN 0.380 nan 8.150 nan 0.000 0.446 405 A N -0.438 122.380 122.820 -0.003 0.000 1.877 405 A HA -0.023 4.297 4.320 0.000 0.000 0.216 405 A C 2.209 179.793 177.584 -0.000 0.000 1.186 405 A CA 1.825 53.861 52.037 -0.003 0.000 0.620 405 A CB -0.980 18.017 19.000 -0.005 0.000 0.822 405 A HN 0.413 nan 8.150 nan 0.000 0.443 406 V N 0.218 120.133 119.914 0.001 0.000 2.407 406 V HA -0.273 3.847 4.120 0.000 0.000 0.248 406 V C 2.379 178.475 176.094 0.003 0.000 1.055 406 V CA 2.251 64.553 62.300 0.002 0.000 1.049 406 V CB -0.927 30.898 31.823 0.003 0.000 0.662 406 V HN 0.619 nan 8.190 nan 0.000 0.455 407 E N 0.250 120.451 120.200 0.002 0.000 1.998 407 E HA -0.213 4.137 4.350 0.000 0.000 0.196 407 E C 1.939 178.541 176.600 0.003 0.000 1.003 407 E CA 1.616 58.018 56.400 0.003 0.000 0.829 407 E CB -0.141 29.561 29.700 0.003 0.000 0.777 407 E HN 0.656 nan 8.360 nan 0.000 0.460 408 E N -0.187 120.014 120.200 0.002 0.000 2.481 408 E HA 0.212 4.562 4.350 0.000 0.000 0.198 408 E C 0.430 177.032 176.600 0.002 0.000 1.027 408 E CA 0.155 56.557 56.400 0.003 0.000 0.900 408 E CB 1.246 30.948 29.700 0.003 0.000 0.993 408 E HN 0.298 nan 8.360 nan 0.000 0.482 409 G N 1.513 110.314 108.800 0.002 0.000 2.466 409 G HA2 -0.149 3.811 3.960 0.000 0.000 0.316 409 G HA3 -0.149 3.811 3.960 0.000 0.000 0.316 409 G C -1.178 173.722 174.900 -0.001 0.000 1.270 409 G CA -0.622 44.478 45.100 0.001 0.000 0.982 409 G HN 0.127 nan 8.290 nan 0.000 0.506 410 I N 0.082 120.651 120.570 -0.001 0.000 2.722 410 I HA 0.682 4.852 4.170 0.000 0.000 0.295 410 I C 0.099 176.214 176.117 -0.002 0.000 1.161 410 I CA -1.061 60.237 61.300 -0.003 0.000 1.032 410 I CB 2.069 40.066 38.000 -0.004 0.000 1.244 410 I HN 1.196 nan 8.210 nan 0.000 0.421 411 V N 3.543 123.454 119.914 -0.004 0.000 3.141 411 V HA 0.742 4.862 4.120 0.000 0.000 0.312 411 V C -2.784 173.306 176.094 -0.007 0.000 1.157 411 V CA -2.104 60.195 62.300 -0.002 0.000 1.041 411 V CB 1.505 33.328 31.823 -0.001 0.000 1.071 411 V HN 0.562 nan 8.190 nan 0.000 0.441 412 P HA 0.268 nan 4.420 nan 0.000 0.271 412 P C 0.205 177.491 177.300 -0.023 0.000 1.216 412 P CA 0.615 63.708 63.100 -0.012 0.000 0.776 412 P CB 1.146 32.845 31.700 -0.001 0.000 0.881 413 G N 1.373 110.150 108.800 -0.038 0.000 2.582 413 G HA2 0.393 4.353 3.960 0.000 0.000 0.232 413 G HA3 0.393 4.353 3.960 0.000 0.000 0.232 413 G C 0.801 175.666 174.900 -0.058 0.000 1.458 413 G CA -0.229 44.843 45.100 -0.047 0.000 1.062 413 G HN 0.725 nan 8.290 nan 0.000 0.566 414 G N -1.727 107.031 108.800 -0.069 0.000 2.296 414 G HA2 0.184 4.144 3.960 0.000 0.000 0.282 414 G HA3 0.184 4.144 3.960 0.000 0.000 0.282 414 G C 1.573 176.445 174.900 -0.046 0.000 1.014 414 G CA 1.353 46.408 45.100 -0.075 0.000 0.812 414 G HN 2.424 nan 8.290 nan 0.000 0.508 415 G N -2.711 106.070 108.800 -0.031 0.000 2.189 415 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 415 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 415 G C 1.506 176.400 174.900 -0.011 0.000 0.975 415 G CA 1.301 46.392 45.100 -0.016 0.000 0.644 415 G HN 1.463 nan 8.290 nan 0.000 0.537 416 V N 0.486 120.388 119.914 -0.020 0.000 2.282 416 V HA -0.236 3.884 4.120 0.000 0.000 0.249 416 V C 2.922 179.020 176.094 0.007 0.000 1.057 416 V CA 3.299 65.594 62.300 -0.009 0.000 1.032 416 V CB -1.018 30.792 31.823 -0.022 0.000 0.645 416 V HN 0.673 nan 8.190 nan 0.000 0.447 417 T N -0.319 114.236 114.554 0.002 0.000 2.720 417 T HA -0.198 4.152 4.350 0.000 0.000 0.268 417 T C 1.707 176.413 174.700 0.011 0.000 1.037 417 T CA 1.962 64.067 62.100 0.008 0.000 1.144 417 T CB -0.262 68.607 68.868 0.003 0.000 0.864 417 T HN 0.319 nan 8.240 nan 0.000 0.444 418 L N 0.495 121.723 121.223 0.007 0.000 2.201 418 L HA 0.154 4.494 4.340 0.000 0.000 0.212 418 L C 2.490 179.368 176.870 0.014 0.000 1.105 418 L CA 0.965 55.811 54.840 0.009 0.000 0.775 418 L CB -0.588 41.474 42.059 0.006 0.000 0.913 418 L HN 0.282 nan 8.230 nan 0.000 0.440 419 L N -0.907 120.326 121.223 0.017 0.000 2.046 419 L HA -0.157 4.183 4.340 0.000 0.000 0.208 419 L C 2.653 179.540 176.870 0.030 0.000 1.077 419 L CA 0.813 55.668 54.840 0.024 0.000 0.747 419 L CB -0.446 41.631 42.059 0.030 0.000 0.896 419 L HN 0.230 nan 8.230 nan 0.000 0.432 420 R N 0.204 120.723 120.500 0.031 0.000 2.193 420 R HA -0.058 4.282 4.340 0.000 0.000 0.229 420 R C 2.084 178.399 176.300 0.025 0.000 1.110 420 R CA 1.132 57.253 56.100 0.034 0.000 0.988 420 R CB -0.870 29.451 30.300 0.035 0.000 0.871 420 R HN 0.330 nan 8.270 nan 0.000 0.458 421 A N 0.776 123.608 122.820 0.020 0.000 2.119 421 A HA -0.006 4.314 4.320 0.000 0.000 0.217 421 A C 2.165 179.759 177.584 0.016 0.000 1.153 421 A CA 0.470 52.517 52.037 0.016 0.000 0.692 421 A CB -0.346 18.662 19.000 0.013 0.000 0.799 421 A HN 0.159 nan 8.150 nan 0.000 0.458 422 I N 0.779 121.360 120.570 0.019 0.000 2.127 422 I HA -0.311 3.859 4.170 0.000 0.000 0.241 422 I C 2.927 179.055 176.117 0.017 0.000 1.075 422 I CA 1.734 63.045 61.300 0.018 0.000 1.334 422 I CB -0.509 37.503 38.000 0.020 0.000 1.040 422 I HN 0.500 nan 8.210 nan 0.000 0.405 423 S N 1.503 117.215 115.700 0.020 0.000 2.392 423 S HA -0.272 4.198 4.470 0.000 0.000 0.232 423 S C 2.167 176.776 174.600 0.014 0.000 1.041 423 S CA 1.226 59.436 58.200 0.018 0.000 1.026 423 S CB -0.808 62.404 63.200 0.020 0.000 0.845 423 S HN 0.475 nan 8.310 nan 0.000 0.465 424 A N 1.572 124.401 122.820 0.014 0.000 1.873 424 A HA 0.103 4.423 4.320 0.000 0.000 0.215 424 A C 2.456 180.046 177.584 0.011 0.000 1.186 424 A CA 1.562 53.606 52.037 0.012 0.000 0.616 424 A CB -1.058 17.949 19.000 0.012 0.000 0.823 424 A HN 0.498 nan 8.150 nan 0.000 0.442 425 V N 0.023 119.943 119.914 0.011 0.000 2.407 425 V HA -0.236 3.884 4.120 0.000 0.000 0.248 425 V C 2.484 178.584 176.094 0.010 0.000 1.055 425 V CA 2.308 64.614 62.300 0.010 0.000 1.049 425 V CB -0.891 30.938 31.823 0.010 0.000 0.662 425 V HN 0.649 nan 8.190 nan 0.000 0.455 426 E N 0.859 121.065 120.200 0.011 0.000 2.033 426 E HA -0.275 4.075 4.350 0.000 0.000 0.199 426 E C 2.155 178.760 176.600 0.009 0.000 1.011 426 E CA 1.882 58.288 56.400 0.010 0.000 0.815 426 E CB -0.351 29.356 29.700 0.011 0.000 0.755 426 E HN 0.551 nan 8.360 nan 0.000 0.451 427 E N -0.271 119.935 120.200 0.009 0.000 2.097 427 E HA -0.188 4.162 4.350 0.000 0.000 0.196 427 E C 1.960 178.564 176.600 0.007 0.000 1.000 427 E CA 1.167 57.572 56.400 0.008 0.000 0.804 427 E CB -0.517 29.188 29.700 0.008 0.000 0.740 427 E HN 0.319 nan 8.360 nan 0.000 0.454 428 L N 0.323 121.551 121.223 0.007 0.000 2.046 428 L HA -0.108 4.232 4.340 0.000 0.000 0.208 428 L C 2.090 178.964 176.870 0.006 0.000 1.077 428 L CA 1.676 56.520 54.840 0.007 0.000 0.747 428 L CB -0.584 41.480 42.059 0.007 0.000 0.896 428 L HN 0.247 nan 8.230 nan 0.000 0.432 429 I N -0.231 120.343 120.570 0.007 0.000 2.208 429 I HA -0.357 3.813 4.170 0.000 0.000 0.245 429 I C 2.377 178.497 176.117 0.006 0.000 1.097 429 I CA 1.643 62.947 61.300 0.006 0.000 1.363 429 I CB -0.518 37.486 38.000 0.007 0.000 1.051 429 I HN 0.293 nan 8.210 nan 0.000 0.413 430 K N 0.552 120.955 120.400 0.006 0.000 2.286 430 K HA -0.234 4.086 4.320 0.000 0.000 0.203 430 K C 1.880 178.483 176.600 0.005 0.000 1.045 430 K CA 1.150 57.441 56.287 0.005 0.000 0.935 430 K CB -0.141 32.362 32.500 0.005 0.000 0.737 430 K HN 0.049 nan 8.250 nan 0.000 0.460 431 K N 0.627 121.030 120.400 0.005 0.000 2.374 431 K HA 0.183 4.503 4.320 0.000 0.000 0.196 431 K C -0.102 176.500 176.600 0.005 0.000 1.023 431 K CA 0.117 56.407 56.287 0.005 0.000 1.103 431 K CB 0.400 32.903 32.500 0.005 0.000 0.848 431 K HN -0.047 nan 8.250 nan 0.000 0.528 432 L N 0.359 121.585 121.223 0.005 0.000 2.332 432 L HA 0.460 4.800 4.340 0.000 0.000 0.269 432 L C 0.118 176.991 176.870 0.005 0.000 1.016 432 L CA -0.757 54.086 54.840 0.005 0.000 0.809 432 L CB 1.856 43.918 42.059 0.005 0.000 1.280 432 L HN 0.050 nan 8.230 nan 0.000 0.447 433 E N -0.558 119.644 120.200 0.005 0.000 2.447 433 E HA 0.518 4.868 4.350 0.000 0.000 0.258 433 E C -0.038 176.565 176.600 0.005 0.000 0.916 433 E CA -0.403 56.000 56.400 0.005 0.000 0.846 433 E CB 1.408 31.110 29.700 0.004 0.000 1.517 433 E HN 0.717 nan 8.360 nan 0.000 0.418 434 G N 1.126 109.929 108.800 0.005 0.000 2.551 434 G HA2 -0.367 3.593 3.960 0.000 0.000 0.383 434 G HA3 -0.367 3.593 3.960 0.000 0.000 0.383 434 G C 0.414 175.317 174.900 0.005 0.000 1.370 434 G CA 0.764 45.867 45.100 0.005 0.000 0.940 434 G HN 0.697 nan 8.290 nan 0.000 0.524 435 D N 0.057 120.460 120.400 0.006 0.000 2.218 435 D HA -0.065 4.575 4.640 0.000 0.000 0.204 435 D C 2.120 178.424 176.300 0.006 0.000 0.976 435 D CA 1.342 55.346 54.000 0.006 0.000 0.853 435 D CB -0.167 40.637 40.800 0.007 0.000 0.939 435 D HN 0.673 nan 8.370 nan 0.000 0.481 436 E N 0.501 120.704 120.200 0.006 0.000 2.110 436 E HA -0.159 4.191 4.350 0.000 0.000 0.193 436 E C 2.009 178.612 176.600 0.006 0.000 0.988 436 E CA 0.936 57.340 56.400 0.006 0.000 0.804 436 E CB 0.096 29.800 29.700 0.006 0.000 0.745 436 E HN 0.184 nan 8.360 nan 0.000 0.458 437 A N 0.020 122.844 122.820 0.006 0.000 1.930 437 A HA -0.135 4.185 4.320 0.000 0.000 0.217 437 A C 2.322 179.910 177.584 0.006 0.000 1.175 437 A CA 1.750 53.791 52.037 0.006 0.000 0.627 437 A CB -0.731 18.272 19.000 0.006 0.000 0.815 437 A HN 0.259 nan 8.150 nan 0.000 0.443 438 T N -0.008 114.550 114.554 0.006 0.000 2.684 438 T HA -0.079 4.271 4.350 0.000 0.000 0.267 438 T C 2.014 176.718 174.700 0.007 0.000 1.036 438 T CA 1.561 63.665 62.100 0.006 0.000 1.148 438 T CB -0.784 68.088 68.868 0.006 0.000 0.863 438 T HN 0.588 nan 8.240 nan 0.000 0.436 439 G N 1.411 110.215 108.800 0.007 0.000 2.529 439 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 439 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 439 G C 1.862 176.766 174.900 0.007 0.000 1.177 439 G CA 1.192 46.296 45.100 0.007 0.000 0.773 439 G HN 0.604 nan 8.290 nan 0.000 0.573 440 A N 0.820 123.644 122.820 0.007 0.000 1.883 440 A HA -0.100 4.220 4.320 0.000 0.000 0.217 440 A C 2.319 179.907 177.584 0.007 0.000 1.186 440 A CA 2.203 54.244 52.037 0.007 0.000 0.624 440 A CB -0.461 18.543 19.000 0.007 0.000 0.822 440 A HN 0.423 nan 8.150 nan 0.000 0.444 441 K N -0.459 119.946 120.400 0.007 0.000 2.103 441 K HA -0.120 4.200 4.320 0.000 0.000 0.207 441 K C 1.802 178.406 176.600 0.008 0.000 1.048 441 K CA 1.575 57.866 56.287 0.008 0.000 0.930 441 K CB -0.460 32.044 32.500 0.007 0.000 0.716 441 K HN 0.580 nan 8.250 nan 0.000 0.444 442 I N 0.719 121.293 120.570 0.007 0.000 2.151 442 I HA -0.314 3.856 4.170 0.000 0.000 0.243 442 I C 2.235 178.356 176.117 0.007 0.000 1.080 442 I CA 1.284 62.588 61.300 0.007 0.000 1.339 442 I CB -0.447 37.557 38.000 0.007 0.000 1.039 442 I HN -0.045 nan 8.210 nan 0.000 0.409 443 V N 0.737 120.655 119.914 0.008 0.000 2.407 443 V HA -0.278 3.842 4.120 0.000 0.000 0.248 443 V C 2.624 178.723 176.094 0.009 0.000 1.055 443 V CA 1.911 64.215 62.300 0.008 0.000 1.049 443 V CB -0.856 30.971 31.823 0.008 0.000 0.662 443 V HN 0.424 nan 8.190 nan 0.000 0.455 444 R N 0.240 120.745 120.500 0.009 0.000 2.103 444 R HA -0.272 4.068 4.340 0.000 0.000 0.242 444 R C 2.452 178.758 176.300 0.011 0.000 1.142 444 R CA 2.258 58.365 56.100 0.010 0.000 0.960 444 R CB -0.217 30.089 30.300 0.010 0.000 0.858 444 R HN 0.393 nan 8.270 nan 0.000 0.439 445 R N 0.502 121.008 120.500 0.010 0.000 2.055 445 R HA 0.041 4.381 4.340 0.000 0.000 0.228 445 R C 2.061 178.366 176.300 0.009 0.000 1.143 445 R CA 1.978 58.084 56.100 0.010 0.000 0.945 445 R CB -1.016 29.290 30.300 0.009 0.000 0.841 445 R HN 0.288 nan 8.270 nan 0.000 0.429 446 A N 1.217 124.042 122.820 0.009 0.000 1.915 446 A HA -0.214 4.106 4.320 0.000 0.000 0.220 446 A C 2.302 179.891 177.584 0.008 0.000 1.198 446 A CA 2.067 54.109 52.037 0.008 0.000 0.647 446 A CB -1.084 17.921 19.000 0.007 0.000 0.825 446 A HN 0.420 nan 8.150 nan 0.000 0.456 447 L N -0.805 120.423 121.223 0.009 0.000 2.270 447 L HA -0.273 4.067 4.340 0.000 0.000 0.217 447 L C 2.409 179.285 176.870 0.010 0.000 1.107 447 L CA 1.728 56.574 54.840 0.010 0.000 0.772 447 L CB -0.571 41.495 42.059 0.011 0.000 0.902 447 L HN 0.554 nan 8.230 nan 0.000 0.439 448 E N -1.011 119.195 120.200 0.011 0.000 2.170 448 E HA -0.136 4.214 4.350 0.000 0.000 0.191 448 E C 1.923 178.529 176.600 0.010 0.000 0.981 448 E CA 0.037 56.444 56.400 0.012 0.000 0.830 448 E CB 0.081 29.788 29.700 0.013 0.000 0.775 448 E HN 0.315 nan 8.360 nan 0.000 0.470 449 E N 0.722 120.927 120.200 0.009 0.000 2.095 449 E HA -0.196 4.154 4.350 0.000 0.000 0.212 449 E C -0.659 175.946 176.600 0.008 0.000 1.044 449 E CA 1.651 58.056 56.400 0.008 0.000 0.857 449 E CB -1.584 28.120 29.700 0.007 0.000 0.764 449 E HN 0.220 nan 8.360 nan 0.000 0.462 450 P HA -0.174 nan 4.420 nan 0.000 0.214 450 P C 1.284 178.586 177.300 0.003 0.000 1.163 450 P CA 2.477 65.579 63.100 0.003 0.000 0.889 450 P CB -0.219 31.481 31.700 0.000 0.000 0.790 451 A N -0.378 122.444 122.820 0.002 0.000 1.883 451 A HA -0.254 4.067 4.320 0.000 0.000 0.217 451 A C 2.293 179.882 177.584 0.009 0.000 1.186 451 A CA 1.670 53.708 52.037 0.002 0.000 0.624 451 A CB -1.166 17.835 19.000 0.002 0.000 0.822 451 A HN 0.017 nan 8.150 nan 0.000 0.444 452 R N -1.135 119.371 120.500 0.010 0.000 2.113 452 R HA -0.170 4.170 4.340 0.000 0.000 0.231 452 R C 2.482 178.797 176.300 0.025 0.000 1.129 452 R CA 1.687 57.795 56.100 0.014 0.000 0.915 452 R CB -0.489 29.819 30.300 0.013 0.000 0.837 452 R HN 0.517 nan 8.270 nan 0.000 0.430 453 Q N 0.517 120.330 119.800 0.022 0.000 2.173 453 Q HA -0.179 4.161 4.340 0.000 0.000 0.208 453 Q C 2.166 178.186 176.000 0.033 0.000 0.989 453 Q CA 1.505 57.324 55.803 0.025 0.000 0.872 453 Q CB -0.336 28.412 28.738 0.016 0.000 0.909 453 Q HN 0.460 nan 8.270 nan 0.000 0.420 454 I N 0.099 120.685 120.570 0.027 0.000 2.099 454 I HA -0.308 3.862 4.170 0.000 0.000 0.239 454 I C 2.353 178.509 176.117 0.064 0.000 1.066 454 I CA 1.210 62.525 61.300 0.026 0.000 1.324 454 I CB -0.556 37.446 38.000 0.003 0.000 1.037 454 I HN 0.097 nan 8.210 nan 0.000 0.401 455 A N 0.279 123.152 122.820 0.088 0.000 1.883 455 A HA -0.288 4.032 4.320 0.000 0.000 0.217 455 A C 2.173 179.881 177.584 0.206 0.000 1.186 455 A CA 2.158 54.289 52.037 0.156 0.000 0.624 455 A CB -0.667 18.366 19.000 0.055 0.000 0.822 455 A HN 0.412 nan 8.150 nan 0.000 0.444 456 E N 0.633 120.906 120.200 0.122 0.000 2.021 456 E HA -0.208 4.142 4.350 0.000 0.000 0.200 456 E C 1.748 178.412 176.600 0.106 0.000 1.015 456 E CA 2.056 58.518 56.400 0.102 0.000 0.824 456 E CB -0.575 29.158 29.700 0.056 0.000 0.762 456 E HN 0.754 nan 8.360 nan 0.000 0.454 457 N N -0.538 118.210 118.700 0.081 0.000 2.334 457 N HA -0.194 4.546 4.740 0.000 0.000 0.187 457 N C 1.376 176.943 175.510 0.096 0.000 1.016 457 N CA 0.583 53.672 53.050 0.066 0.000 0.879 457 N CB -0.123 38.390 38.487 0.043 0.000 0.965 457 N HN 0.209 nan 8.380 nan 0.000 0.438 458 A N 0.441 123.363 122.820 0.169 0.000 2.123 458 A HA 0.299 4.619 4.320 0.000 0.000 0.214 458 A C 1.511 179.271 177.584 0.292 0.000 1.152 458 A CA 0.904 53.094 52.037 0.255 0.000 0.728 458 A CB 0.062 19.255 19.000 0.323 0.000 0.814 458 A HN 0.314 nan 8.150 nan 0.000 0.464 459 G N -2.382 106.542 108.800 0.207 0.000 2.173 459 G HA2 -0.146 3.814 3.960 0.000 0.000 0.174 459 G HA3 -0.146 3.814 3.960 0.000 0.000 0.174 459 G C -0.325 174.435 174.900 -0.233 0.000 1.025 459 G CA 0.020 45.104 45.100 -0.027 0.000 0.706 459 G HN 0.381 nan 8.290 nan 0.000 0.499 460 Y N -0.649 119.672 120.300 0.034 0.000 2.662 460 Y HA 0.716 5.266 4.550 0.000 0.000 0.335 460 Y C 0.239 176.122 175.900 -0.029 0.000 1.066 460 Y CA -1.413 56.686 58.100 -0.002 0.000 1.116 460 Y CB 0.925 39.364 38.460 -0.035 0.000 1.308 460 Y HN -0.040 nan 8.280 nan 0.000 0.502 461 E N 0.741 121.010 120.200 0.115 0.000 2.044 461 E HA 0.193 4.543 4.350 0.000 0.000 0.282 461 E C 0.852 177.466 176.600 0.022 0.000 1.031 461 E CA -0.016 56.411 56.400 0.045 0.000 0.824 461 E CB 1.113 30.826 29.700 0.022 0.000 1.076 461 E HN 0.919 nan 8.360 nan 0.000 0.395 462 G N 3.053 111.869 108.800 0.026 0.000 2.672 462 G HA2 -0.372 3.588 3.960 0.000 0.000 0.218 462 G HA3 -0.372 3.588 3.960 0.000 0.000 0.218 462 G C 1.539 176.439 174.900 0.000 0.000 1.238 462 G CA 1.227 46.334 45.100 0.011 0.000 0.791 462 G HN 0.505 nan 8.290 nan 0.000 0.606 463 S N -0.043 115.661 115.700 0.006 0.000 2.365 463 S HA -0.170 4.300 4.470 0.000 0.000 0.225 463 S C 2.462 177.066 174.600 0.005 0.000 1.039 463 S CA 1.350 59.553 58.200 0.007 0.000 1.033 463 S CB -0.539 62.665 63.200 0.007 0.000 0.887 463 S HN 0.211 nan 8.310 nan 0.000 0.447 464 V N 2.232 122.147 119.914 0.002 0.000 2.219 464 V HA -0.233 3.887 4.120 0.000 0.000 0.248 464 V C 2.144 178.244 176.094 0.010 0.000 1.053 464 V CA 1.992 64.293 62.300 0.002 0.000 1.009 464 V CB -0.692 31.133 31.823 0.004 0.000 0.636 464 V HN 0.446 nan 8.190 nan 0.000 0.445 465 I N -0.374 120.182 120.570 -0.023 0.000 2.151 465 I HA -0.254 3.916 4.170 0.000 0.000 0.243 465 I C 2.377 178.536 176.117 0.070 0.000 1.080 465 I CA 1.469 62.761 61.300 -0.013 0.000 1.339 465 I CB -0.499 37.273 38.000 -0.380 0.000 1.039 465 I HN 0.162 nan 8.210 nan 0.000 0.409 466 V N 0.361 120.287 119.914 0.020 0.000 2.380 466 V HA -0.298 3.822 4.120 0.000 0.000 0.251 466 V C 2.518 178.650 176.094 0.064 0.000 1.063 466 V CA 1.644 63.968 62.300 0.040 0.000 1.055 466 V CB -0.677 31.159 31.823 0.022 0.000 0.657 466 V HN 0.463 nan 8.190 nan 0.000 0.455 467 Q N -0.365 119.465 119.800 0.050 0.000 2.016 467 Q HA -0.226 4.114 4.340 0.000 0.000 0.200 467 Q C 2.271 178.304 176.000 0.056 0.000 0.978 467 Q CA 1.836 57.664 55.803 0.041 0.000 0.833 467 Q CB -0.491 28.257 28.738 0.017 0.000 0.895 467 Q HN 0.740 nan 8.270 nan 0.000 0.427 468 Q N 0.071 119.899 119.800 0.047 0.000 2.181 468 Q HA -0.120 4.220 4.340 0.000 0.000 0.205 468 Q C 2.063 178.174 176.000 0.185 0.000 0.980 468 Q CA 0.872 56.671 55.803 -0.006 0.000 0.862 468 Q CB -0.010 28.527 28.738 -0.335 0.000 0.905 468 Q HN 0.355 nan 8.270 nan 0.000 0.429 469 I N 0.111 120.851 120.570 0.284 0.000 2.133 469 I HA -0.300 3.870 4.170 0.000 0.000 0.238 469 I C 2.034 178.295 176.117 0.240 0.000 1.074 469 I CA 0.976 62.452 61.300 0.293 0.000 1.342 469 I CB -0.220 37.880 38.000 0.167 0.000 1.053 469 I HN 0.249 nan 8.210 nan 0.000 0.404 470 L N 0.576 121.886 121.223 0.145 0.000 2.353 470 L HA -0.189 4.151 4.340 0.000 0.000 0.220 470 L C 2.594 179.520 176.870 0.092 0.000 1.133 470 L CA 0.747 55.648 54.840 0.102 0.000 0.798 470 L CB -0.628 41.470 42.059 0.066 0.000 0.922 470 L HN 0.266 nan 8.230 nan 0.000 0.445 471 A N -0.059 122.822 122.820 0.102 0.000 1.825 471 A HA -0.186 4.134 4.320 0.000 0.000 0.214 471 A C 1.347 178.958 177.584 0.045 0.000 1.206 471 A CA 0.567 52.638 52.037 0.056 0.000 0.609 471 A CB -0.420 18.599 19.000 0.032 0.000 0.851 471 A HN 0.332 nan 8.150 nan 0.000 0.445 472 E N 1.203 121.440 120.200 0.060 0.000 2.059 472 E HA 0.147 4.497 4.350 0.000 0.000 0.262 472 E C 0.155 176.770 176.600 0.027 0.000 1.230 472 E CA 0.501 56.868 56.400 -0.054 0.000 0.951 472 E CB 0.017 29.491 29.700 -0.376 0.000 1.038 472 E HN 0.473 nan 8.360 nan 0.000 0.425 473 T N 0.981 115.540 114.554 0.008 0.000 3.251 473 T HA 0.189 4.540 4.350 0.000 0.000 0.259 473 T C 0.718 175.423 174.700 0.009 0.000 0.998 473 T CA -0.437 61.680 62.100 0.029 0.000 0.905 473 T CB 0.183 69.067 68.868 0.025 0.000 1.067 473 T HN 0.296 nan 8.240 nan 0.000 0.569 474 K N 1.664 122.054 120.400 -0.018 0.000 2.029 474 K HA 0.081 4.401 4.320 0.000 0.000 0.205 474 K C 0.828 177.428 176.600 0.001 0.000 1.042 474 K CA 0.599 56.873 56.287 -0.022 0.000 0.949 474 K CB -0.104 32.364 32.500 -0.054 0.000 0.740 474 K HN 0.305 nan 8.250 nan 0.000 0.442 475 N N 1.505 120.211 118.700 0.010 0.000 2.511 475 N HA 0.122 4.862 4.740 0.000 0.000 0.249 475 N C -2.128 173.442 175.510 0.099 0.000 0.971 475 N CA -2.379 50.698 53.050 0.046 0.000 0.938 475 N CB 1.365 39.878 38.487 0.043 0.000 1.131 475 N HN -0.176 nan 8.380 nan 0.000 0.505 476 P HA -0.177 nan 4.420 nan 0.000 0.220 476 P C 0.468 177.832 177.300 0.106 0.000 1.144 476 P CA 1.015 64.169 63.100 0.091 0.000 0.800 476 P CB 0.332 32.066 31.700 0.057 0.000 0.772 477 R N -1.858 118.704 120.500 0.103 0.000 2.339 477 R HA -0.035 4.305 4.340 0.000 0.000 0.199 477 R C 0.644 177.031 176.300 0.145 0.000 1.018 477 R CA -0.083 56.073 56.100 0.093 0.000 1.036 477 R CB -0.638 29.706 30.300 0.073 0.000 0.899 477 R HN 0.235 nan 8.270 nan 0.000 0.473 478 Y N 0.817 121.148 120.300 0.052 0.000 2.436 478 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 478 Y C 0.449 176.414 175.900 0.108 0.000 1.049 478 Y CA -0.068 58.085 58.100 0.088 0.000 1.294 478 Y CB 0.647 39.167 38.460 0.101 0.000 1.179 478 Y HN 0.037 nan 8.280 nan 0.000 0.520 479 G N 4.594 113.171 108.800 -0.371 0.000 2.645 479 G HA2 0.357 4.317 3.960 0.000 0.000 0.292 479 G HA3 0.357 4.317 3.960 0.000 0.000 0.292 479 G C -2.281 172.332 174.900 -0.478 0.000 1.415 479 G CA -0.935 43.961 45.100 -0.341 0.000 0.785 479 G HN 0.464 nan 8.290 nan 0.000 0.483 480 F N 1.599 121.141 119.950 -0.680 0.000 2.410 480 F HA 0.533 5.060 4.527 0.000 0.000 0.349 480 F C 0.210 175.677 175.800 -0.556 0.000 1.117 480 F CA -1.679 55.752 58.000 -0.948 0.000 1.104 480 F CB 1.692 40.023 39.000 -1.116 0.000 1.122 480 F HN 0.307 nan 8.300 nan 0.000 0.483 481 N N 5.200 123.209 118.700 -1.151 0.000 2.868 481 N HA 0.149 4.889 4.740 0.000 0.000 0.252 481 N C 0.754 175.533 175.510 -1.219 0.000 1.130 481 N CA 0.399 52.931 53.050 -0.864 0.000 1.026 481 N CB 0.841 39.004 38.487 -0.539 0.000 1.335 481 N HN 0.810 nan 8.380 nan 0.000 0.516 482 A N 2.584 124.773 122.820 -1.053 0.000 2.204 482 A HA -0.125 4.195 4.320 0.000 0.000 0.220 482 A C 1.891 179.213 177.584 -0.437 0.000 1.165 482 A CA 1.825 53.401 52.037 -0.769 0.000 0.671 482 A CB -0.237 18.594 19.000 -0.282 0.000 0.792 482 A HN 0.657 nan 8.150 nan 0.000 0.473 483 A N -1.132 121.458 122.820 -0.383 0.000 1.997 483 A HA 0.135 4.455 4.320 0.000 0.000 0.212 483 A C 2.208 179.694 177.584 -0.163 0.000 1.178 483 A CA 1.773 53.689 52.037 -0.202 0.000 0.698 483 A CB -0.459 18.444 19.000 -0.162 0.000 0.842 483 A HN 0.736 nan 8.150 nan 0.000 0.458 484 T N -5.173 109.235 114.554 -0.243 0.000 2.990 484 T HA 0.409 4.759 4.350 0.000 0.000 0.250 484 T C 1.278 175.909 174.700 -0.115 0.000 1.041 484 T CA 1.133 63.148 62.100 -0.143 0.000 1.010 484 T CB 0.196 68.984 68.868 -0.135 0.000 1.003 484 T HN 1.678 nan 8.240 nan 0.000 0.499 485 G N 1.390 109.996 108.800 -0.322 0.000 2.212 485 G HA2 -0.165 3.795 3.960 0.000 0.000 0.255 485 G HA3 -0.165 3.795 3.960 0.000 0.000 0.255 485 G C -0.454 174.485 174.900 0.064 0.000 1.062 485 G CA 0.023 45.036 45.100 -0.146 0.000 0.815 485 G HN 0.691 nan 8.290 nan 0.000 0.497 486 E N -1.145 118.937 120.200 -0.196 0.000 2.314 486 E HA 0.560 4.910 4.350 0.000 0.000 0.272 486 E C -0.774 175.814 176.600 -0.019 0.000 0.884 486 E CA -1.062 55.387 56.400 0.080 0.000 0.753 486 E CB 1.407 31.142 29.700 0.059 0.000 1.213 486 E HN 0.050 nan 8.360 nan 0.000 0.432 487 F N 1.798 121.822 119.950 0.122 0.000 2.443 487 F HA 0.288 4.815 4.527 0.000 0.000 0.353 487 F C 0.676 176.498 175.800 0.036 0.000 1.101 487 F CA -0.228 57.783 58.000 0.019 0.000 1.226 487 F CB 0.859 39.883 39.000 0.039 0.000 1.140 487 F HN 0.211 nan 8.300 nan 0.000 0.557 488 V N -0.811 119.131 119.914 0.045 0.000 3.130 488 V HA 0.473 4.593 4.120 0.000 0.000 0.308 488 V C -1.173 174.993 176.094 0.120 0.000 1.413 488 V CA -1.132 61.237 62.300 0.116 0.000 1.053 488 V CB 1.803 33.631 31.823 0.009 0.000 1.075 488 V HN 0.558 nan 8.190 nan 0.000 0.465 489 D N 1.421 121.894 120.400 0.123 0.000 2.393 489 D HA 0.211 4.851 4.640 0.000 0.000 0.232 489 D C 1.208 177.526 176.300 0.029 0.000 1.192 489 D CA -0.398 53.667 54.000 0.108 0.000 0.882 489 D CB 1.332 42.187 40.800 0.092 0.000 1.038 489 D HN 0.526 nan 8.370 nan 0.000 0.499 490 M N 3.050 122.650 119.600 0.001 0.000 2.089 490 M HA -0.200 4.280 4.480 0.000 0.000 0.257 490 M C 2.050 178.335 176.300 -0.025 0.000 1.071 490 M CA 1.200 56.476 55.300 -0.039 0.000 1.096 490 M CB -0.998 31.573 32.600 -0.047 0.000 1.330 490 M HN 0.314 nan 8.290 nan 0.000 0.403 491 V N -0.007 119.905 119.914 -0.004 0.000 2.261 491 V HA -0.256 3.864 4.120 0.000 0.000 0.246 491 V C 2.403 178.495 176.094 -0.004 0.000 1.047 491 V CA 2.173 64.471 62.300 -0.003 0.000 1.015 491 V CB -0.851 30.977 31.823 0.008 0.000 0.642 491 V HN 0.531 nan 8.190 nan 0.000 0.446 492 E N 0.279 120.483 120.200 0.006 0.000 2.160 492 E HA -0.223 4.127 4.350 0.000 0.000 0.195 492 E C 2.048 178.645 176.600 -0.006 0.000 0.991 492 E CA 1.303 57.706 56.400 0.006 0.000 0.810 492 E CB -0.167 29.544 29.700 0.018 0.000 0.742 492 E HN 0.583 nan 8.360 nan 0.000 0.466 493 A N 0.009 122.820 122.820 -0.016 0.000 2.167 493 A HA 0.154 4.474 4.320 0.000 0.000 0.214 493 A C 1.775 179.334 177.584 -0.042 0.000 1.151 493 A CA 1.084 53.100 52.037 -0.035 0.000 0.735 493 A CB -0.370 18.596 19.000 -0.058 0.000 0.802 493 A HN 0.490 nan 8.150 nan 0.000 0.467 494 G N -1.096 107.683 108.800 -0.035 0.000 2.132 494 G HA2 -0.199 3.761 3.960 0.000 0.000 0.234 494 G HA3 -0.199 3.761 3.960 0.000 0.000 0.234 494 G C 0.085 174.956 174.900 -0.049 0.000 0.989 494 G CA 0.178 45.256 45.100 -0.037 0.000 0.676 494 G HN 0.523 nan 8.290 nan 0.000 0.522 495 I N 1.663 122.198 120.570 -0.058 0.000 2.317 495 I HA 0.417 4.587 4.170 0.000 0.000 0.286 495 I C 0.673 176.758 176.117 -0.054 0.000 1.119 495 I CA -0.870 60.388 61.300 -0.070 0.000 1.228 495 I CB 0.598 38.537 38.000 -0.102 0.000 1.476 495 I HN 0.156 nan 8.210 nan 0.000 0.514 496 V N 0.495 120.383 119.914 -0.043 0.000 2.960 496 V HA 0.695 4.815 4.120 0.000 0.000 0.315 496 V C -0.830 175.246 176.094 -0.030 0.000 1.087 496 V CA -0.670 61.611 62.300 -0.032 0.000 0.982 496 V CB 2.652 34.462 31.823 -0.022 0.000 1.039 496 V HN 0.230 nan 8.190 nan 0.000 0.437 497 D N 1.729 122.115 120.400 -0.023 0.000 2.738 497 D HA 0.481 5.121 4.640 0.000 0.000 0.237 497 D C -3.011 173.280 176.300 -0.014 0.000 1.123 497 D CA -1.344 52.643 54.000 -0.021 0.000 0.856 497 D CB 2.601 43.389 40.800 -0.021 0.000 1.552 497 D HN 0.486 nan 8.370 nan 0.000 0.480 498 P HA 0.038 nan 4.420 nan 0.000 0.264 498 P C 0.531 177.827 177.300 -0.006 0.000 1.229 498 P CA -0.052 63.043 63.100 -0.008 0.000 0.780 498 P CB 0.638 32.333 31.700 -0.008 0.000 0.808 499 A N 4.966 127.784 122.820 -0.003 0.000 2.054 499 A HA -0.260 4.060 4.320 0.000 0.000 0.223 499 A C 2.225 179.809 177.584 -0.000 0.000 1.169 499 A CA 1.783 53.819 52.037 -0.001 0.000 0.655 499 A CB -0.974 18.026 19.000 0.001 0.000 0.812 499 A HN 0.517 nan 8.150 nan 0.000 0.462 500 K N -0.096 120.303 120.400 -0.000 0.000 2.001 500 K HA -0.126 4.194 4.320 0.000 0.000 0.208 500 K C 2.039 178.639 176.600 0.001 0.000 1.048 500 K CA 1.874 58.162 56.287 0.001 0.000 0.932 500 K CB -0.459 32.041 32.500 0.001 0.000 0.715 500 K HN 0.469 nan 8.250 nan 0.000 0.437 501 V N -0.753 119.160 119.914 -0.001 0.000 2.255 501 V HA -0.239 3.881 4.120 0.000 0.000 0.247 501 V C 2.037 178.130 176.094 -0.001 0.000 1.051 501 V CA 2.384 64.683 62.300 -0.001 0.000 1.018 501 V CB -1.478 30.343 31.823 -0.004 0.000 0.641 501 V HN 0.276 nan 8.190 nan 0.000 0.445 502 T N 0.497 115.050 114.554 -0.002 0.000 2.570 502 T HA -0.301 4.049 4.350 0.000 0.000 0.266 502 T C 2.018 176.719 174.700 0.001 0.000 1.071 502 T CA 2.794 64.894 62.100 -0.001 0.000 1.172 502 T CB -0.498 68.369 68.868 -0.002 0.000 0.864 502 T HN 0.627 nan 8.240 nan 0.000 0.421 503 R N 0.665 121.166 120.500 0.002 0.000 2.103 503 R HA -0.143 4.197 4.340 0.000 0.000 0.242 503 R C 2.572 178.874 176.300 0.004 0.000 1.142 503 R CA 1.984 58.086 56.100 0.003 0.000 0.960 503 R CB -0.434 29.869 30.300 0.004 0.000 0.858 503 R HN 0.293 nan 8.270 nan 0.000 0.439 504 S N 0.536 116.238 115.700 0.003 0.000 2.343 504 S HA -0.143 4.327 4.470 0.000 0.000 0.219 504 S C 2.075 176.677 174.600 0.004 0.000 1.033 504 S CA 1.188 59.391 58.200 0.004 0.000 1.014 504 S CB -0.492 62.710 63.200 0.004 0.000 0.915 504 S HN 0.596 nan 8.310 nan 0.000 0.435 505 A N 1.847 124.669 122.820 0.003 0.000 1.881 505 A HA -0.196 4.124 4.320 0.000 0.000 0.219 505 A C 2.180 179.766 177.584 0.004 0.000 1.215 505 A CA 2.080 54.120 52.037 0.003 0.000 0.648 505 A CB -1.086 17.916 19.000 0.002 0.000 0.832 505 A HN 0.438 nan 8.150 nan 0.000 0.455 506 L N -0.214 121.012 121.223 0.004 0.000 2.017 506 L HA -0.207 4.133 4.340 0.000 0.000 0.208 506 L C 2.414 179.287 176.870 0.004 0.000 1.073 506 L CA 2.552 57.395 54.840 0.004 0.000 0.745 506 L CB -1.006 41.056 42.059 0.005 0.000 0.894 506 L HN 0.558 nan 8.230 nan 0.000 0.432 507 Q N -0.643 119.159 119.800 0.005 0.000 2.170 507 Q HA -0.161 4.179 4.340 0.000 0.000 0.203 507 Q C 1.894 177.896 176.000 0.004 0.000 0.976 507 Q CA 1.511 57.317 55.803 0.005 0.000 0.858 507 Q CB -0.221 28.520 28.738 0.005 0.000 0.907 507 Q HN 0.620 nan 8.270 nan 0.000 0.433 508 N N 0.491 119.193 118.700 0.004 0.000 2.207 508 N HA -0.060 4.680 4.740 0.000 0.000 0.182 508 N C 1.696 177.209 175.510 0.004 0.000 1.020 508 N CA 1.161 54.214 53.050 0.004 0.000 0.858 508 N CB -0.255 38.235 38.487 0.004 0.000 0.991 508 N HN 0.189 nan 8.380 nan 0.000 0.427 509 A N 1.459 124.281 122.820 0.004 0.000 1.851 509 A HA -0.035 4.285 4.320 0.000 0.000 0.216 509 A C 2.369 179.956 177.584 0.004 0.000 1.195 509 A CA 2.219 54.258 52.037 0.004 0.000 0.622 509 A CB -1.052 17.950 19.000 0.004 0.000 0.831 509 A HN 0.307 nan 8.150 nan 0.000 0.444 510 A N -0.993 121.830 122.820 0.004 0.000 2.024 510 A HA -0.099 4.221 4.320 0.000 0.000 0.220 510 A C 2.434 180.021 177.584 0.004 0.000 1.164 510 A CA 2.204 54.244 52.037 0.004 0.000 0.643 510 A CB -0.868 18.135 19.000 0.005 0.000 0.806 510 A HN 0.575 nan 8.150 nan 0.000 0.451 511 S N -0.516 115.186 115.700 0.004 0.000 2.348 511 S HA -0.111 4.359 4.470 0.000 0.000 0.221 511 S C 1.896 176.498 174.600 0.003 0.000 1.033 511 S CA 1.487 59.689 58.200 0.003 0.000 1.010 511 S CB -0.329 62.873 63.200 0.003 0.000 0.891 511 S HN 0.403 nan 8.310 nan 0.000 0.442 512 I N 1.628 122.199 120.570 0.002 0.000 2.286 512 I HA -0.005 4.165 4.170 0.000 0.000 0.245 512 I C 2.720 178.838 176.117 0.002 0.000 1.104 512 I CA 1.287 62.588 61.300 0.002 0.000 1.397 512 I CB -2.191 35.810 38.000 0.001 0.000 1.072 512 I HN 0.434 nan 8.210 nan 0.000 0.417 513 G N 1.294 110.096 108.800 0.003 0.000 2.628 513 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 513 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 513 G C 1.876 176.778 174.900 0.003 0.000 1.240 513 G CA 1.676 46.777 45.100 0.003 0.000 0.792 513 G HN 0.475 nan 8.290 nan 0.000 0.593 514 A N 0.344 123.166 122.820 0.004 0.000 1.927 514 A HA -0.097 4.223 4.320 0.000 0.000 0.220 514 A C 2.451 180.037 177.584 0.003 0.000 1.185 514 A CA 1.830 53.870 52.037 0.004 0.000 0.639 514 A CB -0.531 18.472 19.000 0.004 0.000 0.820 514 A HN 0.329 nan 8.150 nan 0.000 0.451 515 L N -0.368 120.856 121.223 0.002 0.000 1.990 515 L HA -0.231 4.109 4.340 0.000 0.000 0.213 515 L C 2.600 179.470 176.870 0.000 0.000 1.072 515 L CA 2.155 56.995 54.840 0.001 0.000 0.755 515 L CB -1.294 40.765 42.059 -0.000 0.000 0.889 515 L HN 0.470 nan 8.230 nan 0.000 0.432 516 I N -0.173 120.397 120.570 0.000 0.000 2.113 516 I HA -0.386 3.784 4.170 0.000 0.000 0.242 516 I C 2.459 178.578 176.117 0.002 0.000 1.064 516 I CA 1.290 62.590 61.300 -0.000 0.000 1.320 516 I CB -0.398 37.602 38.000 0.001 0.000 1.028 516 I HN 0.262 nan 8.210 nan 0.000 0.406 517 L N 0.410 121.636 121.223 0.004 0.000 2.351 517 L HA -0.195 4.145 4.340 0.000 0.000 0.220 517 L C 2.303 179.177 176.870 0.008 0.000 1.127 517 L CA 1.725 56.569 54.840 0.007 0.000 0.786 517 L CB -1.344 40.720 42.059 0.007 0.000 0.914 517 L HN 0.493 nan 8.230 nan 0.000 0.443 518 T N -5.070 109.487 114.554 0.005 0.000 3.144 518 T HA 0.064 4.414 4.350 0.000 0.000 0.249 518 T C 0.756 175.459 174.700 0.005 0.000 1.089 518 T CA -0.287 61.816 62.100 0.006 0.000 0.989 518 T CB -0.441 68.430 68.868 0.005 0.000 0.992 518 T HN 0.074 nan 8.240 nan 0.000 0.540 519 T N 2.527 117.082 114.554 0.002 0.000 2.919 519 T HA 0.337 4.687 4.350 0.000 0.000 0.302 519 T C 0.593 175.297 174.700 0.006 0.000 1.031 519 T CA -0.236 61.861 62.100 -0.005 0.000 1.127 519 T CB 1.433 70.295 68.868 -0.010 0.000 0.952 519 T HN 0.302 nan 8.240 nan 0.000 0.540 520 E N 0.319 120.520 120.200 0.001 0.000 2.712 520 E HA 0.471 4.821 4.350 0.000 0.000 0.221 520 E C -0.316 176.290 176.600 0.010 0.000 0.943 520 E CA -0.059 56.365 56.400 0.039 0.000 1.259 520 E CB 0.683 30.421 29.700 0.063 0.000 1.167 520 E HN 0.808 nan 8.360 nan 0.000 0.569 521 A N -0.607 122.149 122.820 -0.107 0.000 2.601 521 A HA 0.724 5.044 4.320 0.000 0.000 0.291 521 A C -1.628 175.812 177.584 -0.239 0.000 1.075 521 A CA -0.444 51.397 52.037 -0.326 0.000 0.671 521 A CB 1.594 20.284 19.000 -0.516 0.000 1.277 521 A HN 0.052 nan 8.150 nan 0.000 0.417 522 V N 0.353 120.093 119.914 -0.290 0.000 2.851 522 V HA 0.532 4.652 4.120 0.000 0.000 0.307 522 V C -1.050 174.934 176.094 -0.184 0.000 1.129 522 V CA -0.519 61.677 62.300 -0.173 0.000 0.932 522 V CB 2.079 33.840 31.823 -0.104 0.000 1.024 522 V HN 0.912 nan 8.190 nan 0.000 0.426 523 V N 4.000 123.835 119.914 -0.131 0.000 2.304 523 V HA 0.854 4.974 4.120 0.000 0.000 0.278 523 V C 0.359 176.403 176.094 -0.082 0.000 1.018 523 V CA -0.063 62.170 62.300 -0.112 0.000 0.814 523 V CB 1.073 32.837 31.823 -0.099 0.000 1.021 523 V HN 1.042 nan 8.190 nan 0.000 0.440 524 A N 3.961 126.730 122.820 -0.084 0.000 2.392 524 A HA 0.894 5.214 4.320 0.000 0.000 0.283 524 A C -0.315 177.163 177.584 -0.177 0.000 1.197 524 A CA -0.725 51.254 52.037 -0.096 0.000 0.895 524 A CB 0.944 19.918 19.000 -0.044 0.000 1.400 524 A HN 0.551 nan 8.150 nan 0.000 0.461 525 E N 1.204 121.191 120.200 -0.355 0.000 2.289 525 E HA 0.158 4.508 4.350 0.000 0.000 0.278 525 E C -0.474 175.837 176.600 -0.482 0.000 1.032 525 E CA -0.174 55.941 56.400 -0.475 0.000 0.854 525 E CB 1.087 30.382 29.700 -0.676 0.000 1.046 525 E HN 0.485 nan 8.360 nan 0.000 0.409 526 K N 4.498 124.758 120.400 -0.232 0.000 2.448 526 K HA 0.088 4.408 4.320 0.000 0.000 0.278 526 K C -2.050 174.499 176.600 -0.086 0.000 1.009 526 K CA -1.170 55.046 56.287 -0.119 0.000 0.995 526 K CB 0.376 32.839 32.500 -0.062 0.000 0.917 526 K HN 0.214 nan 8.250 nan 0.000 0.481 527 P HA 0.006 nan 4.420 nan 0.000 0.272 527 P C -1.333 175.997 177.300 0.052 0.000 1.223 527 P CA 0.113 63.267 63.100 0.091 0.000 0.784 527 P CB 0.411 32.177 31.700 0.110 0.000 0.923 528 E N -0.808 119.431 120.200 0.065 0.000 3.117 528 E HA -0.167 4.183 4.350 0.000 0.000 0.156 528 E C -0.400 176.215 176.600 0.024 0.000 1.699 528 E CA 0.487 56.910 56.400 0.038 0.000 0.728 528 E CB -1.318 28.398 29.700 0.027 0.000 1.091 528 E HN 0.500 nan 8.360 nan 0.000 0.369 529 K N 0.000 120.415 120.400 0.024 0.000 2.780 529 K HA 0.000 4.320 4.320 0.000 0.000 0.191 529 K CA 0.000 56.293 56.287 0.011 0.000 0.838 529 K CB 0.000 32.503 32.500 0.005 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543