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 1we3_1_K 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 VAEKP 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 0.000 177.555 177.584 -0.049 0.000 1.274 3 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 3 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 4 K N 0.498 120.871 120.400 -0.045 0.000 2.520 4 K HA 0.726 5.046 4.320 0.000 0.000 0.256 4 K C -0.343 176.223 176.600 -0.056 0.000 1.033 4 K CA -0.548 55.701 56.287 -0.063 0.000 1.007 4 K CB 1.465 33.932 32.500 -0.054 0.000 1.330 4 K HN 0.904 nan 8.250 nan 0.000 0.507 5 I N 0.982 121.512 120.570 -0.067 0.000 2.599 5 I HA 0.202 4.372 4.170 0.000 0.000 0.285 5 I C -1.509 174.564 176.117 -0.074 0.000 1.168 5 I CA -0.566 60.703 61.300 -0.051 0.000 1.060 5 I CB 0.795 38.765 38.000 -0.050 0.000 1.249 5 I HN 0.360 nan 8.210 nan 0.000 0.442 6 L N 7.262 128.448 121.223 -0.063 0.000 2.375 6 L HA 0.650 4.990 4.340 0.000 0.000 0.271 6 L C -0.691 176.073 176.870 -0.177 0.000 1.107 6 L CA -0.681 54.054 54.840 -0.176 0.000 0.806 6 L CB 1.640 43.633 42.059 -0.110 0.000 1.146 6 L HN 0.349 nan 8.230 nan 0.000 0.447 7 V N 2.394 122.058 119.914 -0.417 0.000 2.752 7 V HA 0.417 4.538 4.120 0.000 0.000 0.302 7 V C -0.761 175.104 176.094 -0.381 0.000 1.133 7 V CA -0.532 61.645 62.300 -0.206 0.000 0.919 7 V CB 1.731 33.494 31.823 -0.100 0.000 1.026 7 V HN 0.430 nan 8.190 nan 0.000 0.429 8 F N 0.633 120.585 119.950 0.003 0.000 2.611 8 F HA 0.622 5.148 4.527 -0.000 0.000 0.374 8 F C 1.202 177.004 175.800 0.003 0.000 1.110 8 F CA -0.614 57.388 58.000 0.003 0.000 1.090 8 F CB 0.310 39.311 39.000 0.002 0.000 1.388 8 F HN 0.579 nan 8.300 nan 0.000 0.501 9 D N 0.185 120.728 120.400 0.237 0.000 3.488 9 D HA -0.336 4.304 4.640 0.000 0.000 0.167 9 D C 1.394 177.741 176.300 0.078 0.000 1.091 9 D CA 1.641 55.715 54.000 0.123 0.000 0.905 9 D CB -0.603 40.256 40.800 0.098 0.000 0.481 9 D HN 0.771 nan 8.370 nan 0.000 0.457 10 E N 0.765 121.000 120.200 0.059 0.000 2.130 10 E HA -0.192 4.159 4.350 0.000 0.000 0.196 10 E C 2.113 178.738 176.600 0.041 0.000 0.998 10 E CA 1.348 57.773 56.400 0.041 0.000 0.806 10 E CB -0.221 29.499 29.700 0.032 0.000 0.738 10 E HN 0.431 nan 8.360 nan 0.000 0.459 11 A N 1.274 124.127 122.820 0.055 0.000 1.884 11 A HA -0.275 4.046 4.320 0.000 0.000 0.219 11 A C 2.372 179.976 177.584 0.034 0.000 1.197 11 A CA 2.400 54.467 52.037 0.050 0.000 0.637 11 A CB -0.954 18.091 19.000 0.075 0.000 0.827 11 A HN 0.410 nan 8.150 nan 0.000 0.450 12 A N -0.641 122.198 122.820 0.031 0.000 1.841 12 A HA -0.140 4.181 4.320 0.000 0.000 0.214 12 A C 2.216 179.803 177.584 0.005 0.000 1.195 12 A CA 1.581 53.619 52.037 0.002 0.000 0.611 12 A CB -0.561 18.425 19.000 -0.024 0.000 0.835 12 A HN 0.541 nan 8.150 nan 0.000 0.443 13 R N -0.950 119.558 120.500 0.013 0.000 2.117 13 R HA -0.131 4.210 4.340 0.000 0.000 0.243 13 R C 2.358 178.664 176.300 0.011 0.000 1.143 13 R CA 1.463 57.570 56.100 0.011 0.000 0.968 13 R CB -0.284 30.026 30.300 0.016 0.000 0.863 13 R HN 0.320 nan 8.270 nan 0.000 0.444 14 R N 0.213 120.722 120.500 0.014 0.000 2.092 14 R HA -0.004 4.336 4.340 0.000 0.000 0.231 14 R C 2.182 178.488 176.300 0.010 0.000 1.119 14 R CA 1.404 57.512 56.100 0.013 0.000 0.970 14 R CB -0.763 29.547 30.300 0.016 0.000 0.864 14 R HN 0.257 nan 8.270 nan 0.000 0.440 15 A N 1.490 124.316 122.820 0.010 0.000 1.845 15 A HA -0.128 4.192 4.320 0.000 0.000 0.215 15 A C 2.413 180.000 177.584 0.006 0.000 1.195 15 A CA 1.241 53.282 52.037 0.008 0.000 0.616 15 A CB -0.760 18.244 19.000 0.007 0.000 0.832 15 A HN 0.192 nan 8.150 nan 0.000 0.443 16 L N -0.649 120.576 121.223 0.003 0.000 2.013 16 L HA -0.278 4.063 4.340 0.000 0.000 0.212 16 L C 2.728 179.599 176.870 0.003 0.000 1.073 16 L CA 2.104 56.946 54.840 0.002 0.000 0.753 16 L CB -0.683 41.376 42.059 -0.000 0.000 0.890 16 L HN 0.672 nan 8.230 nan 0.000 0.432 17 E N 0.513 120.716 120.200 0.005 0.000 2.085 17 E HA -0.262 4.088 4.350 0.000 0.000 0.194 17 E C 2.333 178.935 176.600 0.004 0.000 0.994 17 E CA 1.229 57.632 56.400 0.005 0.000 0.801 17 E CB 0.047 29.750 29.700 0.006 0.000 0.743 17 E HN 0.376 nan 8.360 nan 0.000 0.453 18 R N -0.276 120.227 120.500 0.004 0.000 2.083 18 R HA -0.129 4.211 4.340 0.000 0.000 0.237 18 R C 2.541 178.841 176.300 0.001 0.000 1.137 18 R CA 1.343 57.445 56.100 0.003 0.000 0.951 18 R CB -0.596 29.706 30.300 0.003 0.000 0.851 18 R HN 0.314 nan 8.270 nan 0.000 0.434 19 G N 0.369 109.169 108.800 0.000 0.000 2.433 19 G HA2 -0.239 3.722 3.960 0.000 0.000 0.216 19 G HA3 -0.239 3.722 3.960 0.000 0.000 0.216 19 G C 1.476 176.375 174.900 -0.001 0.000 1.186 19 G CA 0.924 46.023 45.100 -0.002 0.000 0.779 19 G HN 0.147 nan 8.290 nan 0.000 0.543 20 V N 1.676 121.590 119.914 0.001 0.000 2.317 20 V HA -0.279 3.841 4.120 0.000 0.000 0.251 20 V C 2.695 178.789 176.094 0.001 0.000 1.065 20 V CA 2.098 64.399 62.300 0.001 0.000 1.049 20 V CB -0.472 31.352 31.823 0.002 0.000 0.651 20 V HN 0.374 nan 8.190 nan 0.000 0.450 21 N N 0.030 118.731 118.700 0.001 0.000 2.142 21 N HA -0.093 4.647 4.740 0.000 0.000 0.186 21 N C 1.970 177.480 175.510 -0.000 0.000 1.023 21 N CA 1.542 54.593 53.050 0.001 0.000 0.852 21 N CB -0.414 38.075 38.487 0.002 0.000 0.998 21 N HN 0.497 nan 8.380 nan 0.000 0.424 22 A N 1.273 124.091 122.820 -0.002 0.000 1.884 22 A HA -0.163 4.157 4.320 0.000 0.000 0.219 22 A C 2.549 180.131 177.584 -0.004 0.000 1.197 22 A CA 1.902 53.937 52.037 -0.004 0.000 0.637 22 A CB -1.000 17.996 19.000 -0.007 0.000 0.827 22 A HN 0.101 nan 8.150 nan 0.000 0.450 23 V N -0.283 119.628 119.914 -0.004 0.000 2.216 23 V HA -0.234 3.886 4.120 0.000 0.000 0.243 23 V C 3.081 179.174 176.094 -0.001 0.000 1.044 23 V CA 2.154 64.453 62.300 -0.003 0.000 0.995 23 V CB -1.574 30.247 31.823 -0.002 0.000 0.633 23 V HN 0.668 nan 8.190 nan 0.000 0.446 24 A N 0.633 123.453 122.820 0.000 0.000 1.940 24 A HA -0.326 3.994 4.320 0.000 0.000 0.221 24 A C 2.025 179.610 177.584 0.002 0.000 1.190 24 A CA 2.522 54.560 52.037 0.002 0.000 0.647 24 A CB -0.881 18.120 19.000 0.003 0.000 0.821 24 A HN 0.656 nan 8.150 nan 0.000 0.457 25 N N -0.116 118.585 118.700 0.001 0.000 2.244 25 N HA -0.041 4.699 4.740 0.000 0.000 0.183 25 N C 1.822 177.332 175.510 0.001 0.000 1.016 25 N CA 1.386 54.437 53.050 0.002 0.000 0.866 25 N CB -0.453 38.034 38.487 0.001 0.000 0.980 25 N HN 0.531 nan 8.380 nan 0.000 0.430 26 A N 0.529 123.349 122.820 -0.001 0.000 1.930 26 A HA 0.018 4.338 4.320 0.000 0.000 0.215 26 A C 2.467 180.051 177.584 -0.001 0.000 1.176 26 A CA 0.793 52.829 52.037 -0.002 0.000 0.632 26 A CB -0.424 18.573 19.000 -0.004 0.000 0.819 26 A HN 0.074 nan 8.150 nan 0.000 0.445 27 V N 1.439 121.353 119.914 -0.000 0.000 2.323 27 V HA -0.250 3.871 4.120 0.000 0.000 0.244 27 V C 2.496 178.591 176.094 0.002 0.000 1.041 27 V CA 2.191 64.492 62.300 0.000 0.000 1.025 27 V CB -0.764 31.060 31.823 0.001 0.000 0.656 27 V HN 0.825 nan 8.190 nan 0.000 0.451 28 K N 1.722 122.124 120.400 0.003 0.000 2.280 28 K HA -0.119 4.201 4.320 0.000 0.000 0.202 28 K C 1.769 178.373 176.600 0.007 0.000 1.047 28 K CA 1.716 58.006 56.287 0.005 0.000 0.942 28 K CB -0.853 31.650 32.500 0.006 0.000 0.739 28 K HN 0.506 nan 8.250 nan 0.000 0.457 29 V N -0.013 119.905 119.914 0.006 0.000 3.383 29 V HA -0.098 4.022 4.120 0.000 0.000 0.272 29 V C 1.809 177.908 176.094 0.007 0.000 1.181 29 V CA 1.610 63.915 62.300 0.009 0.000 1.171 29 V CB -1.071 30.756 31.823 0.007 0.000 0.800 29 V HN 0.585 nan 8.190 nan 0.000 0.515 30 T N -2.980 111.576 114.554 0.004 0.000 2.985 30 T HA 0.317 4.667 4.350 0.000 0.000 0.254 30 T C 0.510 175.211 174.700 0.001 0.000 1.021 30 T CA -0.121 61.980 62.100 0.002 0.000 0.957 30 T CB -0.040 68.827 68.868 -0.000 0.000 1.047 30 T HN 0.368 nan 8.240 nan 0.000 0.511 31 L N 2.882 124.106 121.223 0.002 0.000 2.525 31 L HA 0.466 4.806 4.340 0.000 0.000 0.278 31 L C 0.866 177.732 176.870 -0.006 0.000 1.218 31 L CA 2.026 56.866 54.840 -0.001 0.000 0.878 31 L CB -0.558 41.501 42.059 0.001 0.000 1.127 31 L HN 0.770 nan 8.230 nan 0.000 0.492 32 G N 3.613 112.405 108.800 -0.015 0.000 2.712 32 G HA2 -0.168 3.792 3.960 0.000 0.000 0.683 32 G HA3 -0.168 3.792 3.960 0.000 0.000 0.683 32 G C -1.856 173.024 174.900 -0.034 0.000 1.320 32 G CA -0.441 44.641 45.100 -0.029 0.000 0.847 32 G HN 0.538 nan 8.290 nan 0.000 0.553 33 P HA -0.009 nan 4.420 nan 0.000 0.223 33 P C 1.076 178.352 177.300 -0.041 0.000 1.144 33 P CA 1.095 64.159 63.100 -0.060 0.000 0.783 33 P CB 0.112 31.751 31.700 -0.103 0.000 0.771 34 R N -0.864 119.619 120.500 -0.028 0.000 2.734 34 R HA 0.307 4.647 4.340 0.000 0.000 0.395 34 R C 0.584 176.889 176.300 0.007 0.000 1.096 34 R CA -0.363 55.734 56.100 -0.005 0.000 1.071 34 R CB -0.013 30.295 30.300 0.013 0.000 1.348 34 R HN 0.038 nan 8.270 nan 0.000 0.600 35 G N 1.316 110.116 108.800 0.000 0.000 2.568 35 G HA2 -0.010 3.950 3.960 0.000 0.000 0.231 35 G HA3 -0.010 3.950 3.960 0.000 0.000 0.231 35 G C 0.309 175.214 174.900 0.008 0.000 1.261 35 G CA -0.265 44.837 45.100 0.005 0.000 0.855 35 G HN 0.086 nan 8.290 nan 0.000 0.576 36 R N 0.408 120.914 120.500 0.010 0.000 2.541 36 R HA 0.165 4.505 4.340 0.000 0.000 0.263 36 R C 0.228 176.530 176.300 0.003 0.000 1.112 36 R CA -0.597 55.509 56.100 0.009 0.000 1.170 36 R CB 0.315 30.622 30.300 0.012 0.000 1.167 36 R HN 0.673 nan 8.270 nan 0.000 0.582 37 N N -0.618 118.083 118.700 0.001 0.000 2.472 37 N HA 0.224 4.964 4.740 0.000 0.000 0.277 37 N C -0.950 174.557 175.510 -0.004 0.000 1.081 37 N CA -0.355 52.693 53.050 -0.003 0.000 0.973 37 N CB 1.310 39.794 38.487 -0.004 0.000 1.105 37 N HN 0.059 nan 8.380 nan 0.000 0.470 38 V N 2.775 122.685 119.914 -0.007 0.000 2.448 38 V HA 0.291 4.411 4.120 0.000 0.000 0.295 38 V C -0.122 175.967 176.094 -0.009 0.000 1.025 38 V CA -0.789 61.507 62.300 -0.007 0.000 0.859 38 V CB 1.834 33.653 31.823 -0.007 0.000 0.988 38 V HN 0.327 nan 8.190 nan 0.000 0.431 39 V N 6.606 126.514 119.914 -0.009 0.000 2.407 39 V HA 0.466 4.586 4.120 0.000 0.000 0.278 39 V C -0.452 175.635 176.094 -0.011 0.000 1.037 39 V CA -0.384 61.910 62.300 -0.010 0.000 0.900 39 V CB 1.328 33.145 31.823 -0.010 0.000 0.983 39 V HN 0.576 nan 8.190 nan 0.000 0.459 40 L N 5.174 126.390 121.223 -0.012 0.000 2.362 40 L HA 0.529 4.869 4.340 0.000 0.000 0.275 40 L C 0.009 176.874 176.870 -0.010 0.000 0.998 40 L CA -0.361 54.472 54.840 -0.011 0.000 0.820 40 L CB 1.860 43.912 42.059 -0.012 0.000 1.270 40 L HN 0.812 nan 8.230 nan 0.000 0.415 41 E N 3.104 123.298 120.200 -0.011 0.000 2.216 41 E HA 0.483 4.833 4.350 0.000 0.000 0.279 41 E C -1.042 175.555 176.600 -0.005 0.000 0.997 41 E CA -0.966 55.428 56.400 -0.011 0.000 0.817 41 E CB 1.338 31.027 29.700 -0.019 0.000 1.096 41 E HN 0.180 nan 8.360 nan 0.000 0.393 42 K N 3.409 123.813 120.400 0.007 0.000 2.156 42 K HA 0.179 4.500 4.320 0.000 0.000 0.271 42 K C 0.533 177.147 176.600 0.023 0.000 0.995 42 K CA -0.552 55.755 56.287 0.034 0.000 0.890 42 K CB 1.384 33.919 32.500 0.059 0.000 1.073 42 K HN 0.571 nan 8.250 nan 0.000 0.454 43 K N 1.166 121.579 120.400 0.022 0.000 2.089 43 K HA -0.177 4.143 4.320 0.000 0.000 0.210 43 K C 1.391 177.812 176.600 -0.299 0.000 1.048 43 K CA 1.913 58.108 56.287 -0.153 0.000 0.926 43 K CB -0.131 32.245 32.500 -0.206 0.000 0.714 43 K HN 0.354 nan 8.250 nan 0.000 0.448 44 F N 0.044 119.985 119.950 -0.016 0.000 2.387 44 F HA 0.181 4.708 4.527 0.001 0.000 0.278 44 F C 1.819 177.610 175.800 -0.014 0.000 1.010 44 F CA -0.002 57.990 58.000 -0.014 0.000 1.236 44 F CB -1.123 37.869 39.000 -0.013 0.000 1.137 44 F HN -0.055 nan 8.300 nan 0.000 0.604 45 G N 0.503 109.427 108.800 0.207 0.000 2.716 45 G HA2 0.307 4.267 3.960 0.000 0.000 0.251 45 G HA3 0.307 4.267 3.960 0.000 0.000 0.251 45 G C 0.216 175.147 174.900 0.053 0.000 1.224 45 G CA 0.020 45.178 45.100 0.098 0.000 0.891 45 G HN 0.376 nan 8.290 nan 0.000 0.561 46 S N 0.828 116.546 115.700 0.030 0.000 2.626 46 S HA 0.441 4.911 4.470 0.000 0.000 0.257 46 S C -1.917 172.687 174.600 0.007 0.000 1.288 46 S CA -0.839 57.369 58.200 0.013 0.000 0.980 46 S CB 1.013 64.217 63.200 0.007 0.000 0.975 46 S HN 0.631 nan 8.310 nan 0.000 0.577 47 P HA 0.241 nan 4.420 nan 0.000 0.270 47 P C -0.640 176.656 177.300 -0.005 0.000 1.223 47 P CA -0.126 62.971 63.100 -0.004 0.000 0.785 47 P CB 0.282 31.977 31.700 -0.008 0.000 0.923 48 T N 1.525 116.074 114.554 -0.008 0.000 2.912 48 T HA 0.674 5.024 4.350 0.000 0.000 0.288 48 T C 0.137 174.828 174.700 -0.014 0.000 1.030 48 T CA -0.530 61.563 62.100 -0.012 0.000 1.020 48 T CB 0.899 69.758 68.868 -0.014 0.000 1.056 48 T HN 0.447 nan 8.240 nan 0.000 0.480 49 I N -0.675 119.885 120.570 -0.017 0.000 2.545 49 I HA 0.820 4.991 4.170 0.000 0.000 0.292 49 I C -0.649 175.456 176.117 -0.021 0.000 1.040 49 I CA -0.551 60.739 61.300 -0.016 0.000 1.068 49 I CB 2.323 40.314 38.000 -0.014 0.000 1.251 49 I HN 0.492 nan 8.210 nan 0.000 0.424 50 T N 3.738 118.280 114.554 -0.020 0.000 2.742 50 T HA 0.561 4.912 4.350 0.000 0.000 0.282 50 T C 0.084 174.773 174.700 -0.018 0.000 1.025 50 T CA -0.781 61.304 62.100 -0.024 0.000 1.020 50 T CB 2.012 70.865 68.868 -0.025 0.000 1.317 50 T HN 0.729 nan 8.240 nan 0.000 0.538 51 K N -0.109 120.279 120.400 -0.019 0.000 2.617 51 K HA 0.148 4.469 4.320 0.000 0.000 0.184 51 K C -1.031 175.563 176.600 -0.010 0.000 1.295 51 K CA -0.171 56.109 56.287 -0.012 0.000 1.112 51 K CB 0.809 33.302 32.500 -0.012 0.000 1.069 51 K HN 0.493 nan 8.250 nan 0.000 0.570 52 D N 0.088 120.479 120.400 -0.014 0.000 2.349 52 D HA 0.162 4.802 4.640 0.000 0.000 0.232 52 D C 0.893 177.190 176.300 -0.004 0.000 1.071 52 D CA -0.115 53.880 54.000 -0.008 0.000 0.832 52 D CB 1.794 42.582 40.800 -0.021 0.000 1.086 52 D HN 0.212 nan 8.370 nan 0.000 0.504 53 G N 2.784 111.586 108.800 0.002 0.000 2.446 53 G HA2 -0.214 3.747 3.960 0.000 0.000 0.217 53 G HA3 -0.214 3.747 3.960 0.000 0.000 0.217 53 G C 1.567 176.469 174.900 0.003 0.000 1.168 53 G CA 1.075 46.177 45.100 0.002 0.000 0.771 53 G HN 0.490 nan 8.290 nan 0.000 0.551 54 V N 0.918 120.837 119.914 0.008 0.000 2.332 54 V HA -0.196 3.924 4.120 0.000 0.000 0.248 54 V C 3.050 179.146 176.094 0.002 0.000 1.055 54 V CA 2.329 64.635 62.300 0.010 0.000 1.038 54 V CB -1.325 30.511 31.823 0.021 0.000 0.651 54 V HN 0.367 nan 8.190 nan 0.000 0.450 55 T N 0.560 115.111 114.554 -0.005 0.000 2.652 55 T HA -0.173 4.177 4.350 0.000 0.000 0.267 55 T C 1.991 176.684 174.700 -0.011 0.000 1.039 55 T CA 1.875 63.966 62.100 -0.014 0.000 1.153 55 T CB -0.334 68.517 68.868 -0.028 0.000 0.863 55 T HN 0.317 nan 8.240 nan 0.000 0.428 56 V N 1.815 121.723 119.914 -0.010 0.000 2.295 56 V HA -0.160 3.961 4.120 0.000 0.000 0.246 56 V C 2.926 179.016 176.094 -0.007 0.000 1.049 56 V CA 1.622 63.916 62.300 -0.009 0.000 1.024 56 V CB -1.355 30.464 31.823 -0.007 0.000 0.648 56 V HN 0.536 nan 8.190 nan 0.000 0.447 57 A N -0.101 122.716 122.820 -0.004 0.000 1.892 57 A HA -0.304 4.016 4.320 0.000 0.000 0.218 57 A C 2.297 179.879 177.584 -0.004 0.000 1.188 57 A CA 2.320 54.355 52.037 -0.003 0.000 0.631 57 A CB -0.546 18.454 19.000 0.000 0.000 0.822 57 A HN 0.553 nan 8.150 nan 0.000 0.447 58 K N -0.596 119.802 120.400 -0.003 0.000 2.063 58 K HA -0.148 4.172 4.320 0.000 0.000 0.208 58 K C 1.518 178.114 176.600 -0.008 0.000 1.048 58 K CA 1.399 57.684 56.287 -0.004 0.000 0.928 58 K CB -0.125 32.373 32.500 -0.004 0.000 0.713 58 K HN 0.388 nan 8.250 nan 0.000 0.442 59 E N 0.559 120.754 120.200 -0.009 0.000 2.511 59 E HA -0.018 4.332 4.350 0.000 0.000 0.196 59 E C -0.157 176.436 176.600 -0.013 0.000 1.066 59 E CA 0.262 56.655 56.400 -0.011 0.000 0.871 59 E CB 0.166 29.859 29.700 -0.011 0.000 0.863 59 E HN -0.017 nan 8.360 nan 0.000 0.520 60 V N 2.023 121.930 119.914 -0.011 0.000 2.368 60 V HA 0.164 4.284 4.120 0.000 0.000 0.266 60 V C 0.105 176.189 176.094 -0.016 0.000 1.045 60 V CA -0.134 62.158 62.300 -0.013 0.000 0.899 60 V CB 0.743 32.560 31.823 -0.010 0.000 1.006 60 V HN 0.023 nan 8.190 nan 0.000 0.470 61 E N 5.119 125.306 120.200 -0.022 0.000 2.274 61 E HA 0.520 4.870 4.350 0.000 0.000 0.269 61 E C -1.371 175.206 176.600 -0.039 0.000 0.891 61 E CA -0.665 55.717 56.400 -0.030 0.000 0.784 61 E CB 1.494 31.175 29.700 -0.031 0.000 1.225 61 E HN 0.600 nan 8.360 nan 0.000 0.412 62 L N 3.550 124.745 121.223 -0.045 0.000 2.379 62 L HA 0.367 4.708 4.340 0.000 0.000 0.269 62 L C 1.433 178.255 176.870 -0.079 0.000 1.084 62 L CA -0.584 54.226 54.840 -0.050 0.000 0.802 62 L CB 1.025 43.062 42.059 -0.038 0.000 1.175 62 L HN 0.696 nan 8.230 nan 0.000 0.448 63 E N 0.209 120.367 120.200 -0.070 0.000 2.047 63 E HA -0.155 4.195 4.350 0.000 0.000 0.191 63 E C 0.347 176.876 176.600 -0.118 0.000 0.987 63 E CA 0.850 57.197 56.400 -0.088 0.000 0.799 63 E CB 0.108 29.776 29.700 -0.053 0.000 0.752 63 E HN 0.606 nan 8.360 nan 0.000 0.449 64 D N 0.040 120.398 120.400 -0.070 0.000 2.417 64 D HA -0.070 4.570 4.640 0.000 0.000 0.250 64 D C 0.894 177.164 176.300 -0.050 0.000 1.166 64 D CA 0.164 54.141 54.000 -0.039 0.000 0.881 64 D CB 0.671 41.469 40.800 -0.003 0.000 1.164 64 D HN 0.175 nan 8.370 nan 0.000 0.467 65 H N 3.865 122.930 119.070 -0.008 0.000 2.265 65 H HA -0.161 4.395 4.556 -0.000 0.000 0.295 65 H C 2.000 177.321 175.328 -0.013 0.000 1.084 65 H CA 1.318 57.360 56.048 -0.010 0.000 1.261 65 H CB 0.174 29.929 29.762 -0.011 0.000 1.360 65 H HN 0.498 nan 8.280 nan 0.000 0.487 66 L N 0.689 121.983 121.223 0.119 0.000 1.989 66 L HA -0.208 4.133 4.340 0.000 0.000 0.211 66 L C 2.591 179.478 176.870 0.028 0.000 1.071 66 L CA 1.478 56.350 54.840 0.052 0.000 0.749 66 L CB -0.513 41.563 42.059 0.029 0.000 0.890 66 L HN 0.331 nan 8.230 nan 0.000 0.431 67 E N -0.036 120.174 120.200 0.018 0.000 2.085 67 E HA -0.266 4.084 4.350 0.000 0.000 0.194 67 E C 1.875 178.474 176.600 -0.001 0.000 0.994 67 E CA 1.561 57.964 56.400 0.005 0.000 0.801 67 E CB -0.300 29.399 29.700 -0.001 0.000 0.743 67 E HN 0.439 nan 8.360 nan 0.000 0.453 68 N N 1.203 119.898 118.700 -0.008 0.000 2.084 68 N HA -0.146 4.594 4.740 0.000 0.000 0.190 68 N C 1.776 177.287 175.510 0.001 0.000 1.030 68 N CA 1.004 54.044 53.050 -0.017 0.000 0.849 68 N CB -0.133 38.325 38.487 -0.048 0.000 1.012 68 N HN 0.083 nan 8.380 nan 0.000 0.423 69 I N -0.143 120.438 120.570 0.018 0.000 2.185 69 I HA -0.283 3.887 4.170 0.000 0.000 0.246 69 I C 2.282 178.404 176.117 0.009 0.000 1.088 69 I CA 1.526 62.838 61.300 0.020 0.000 1.347 69 I CB -0.805 37.210 38.000 0.024 0.000 1.041 69 I HN 0.323 nan 8.210 nan 0.000 0.415 70 G N 0.222 109.025 108.800 0.006 0.000 2.404 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.215 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.215 70 G C 1.876 176.777 174.900 0.001 0.000 1.174 70 G CA 0.784 45.886 45.100 0.002 0.000 0.780 70 G HN 0.502 nan 8.290 nan 0.000 0.537 71 A N 0.071 122.890 122.820 -0.001 0.000 1.908 71 A HA -0.120 4.200 4.320 0.000 0.000 0.218 71 A C 2.432 180.016 177.584 -0.001 0.000 1.181 71 A CA 2.122 54.157 52.037 -0.003 0.000 0.627 71 A CB -0.373 18.622 19.000 -0.007 0.000 0.818 71 A HN 0.329 nan 8.150 nan 0.000 0.445 72 Q N -0.953 118.848 119.800 0.001 0.000 2.046 72 Q HA -0.091 4.250 4.340 0.000 0.000 0.200 72 Q C 2.101 178.103 176.000 0.004 0.000 0.975 72 Q CA 1.129 56.934 55.803 0.003 0.000 0.836 72 Q CB -0.842 27.900 28.738 0.007 0.000 0.896 72 Q HN 0.537 nan 8.270 nan 0.000 0.428 73 L N 0.636 121.862 121.223 0.004 0.000 2.043 73 L HA -0.189 4.151 4.340 0.000 0.000 0.212 73 L C 2.205 179.076 176.870 0.003 0.000 1.075 73 L CA 1.293 56.135 54.840 0.003 0.000 0.752 73 L CB -0.810 41.250 42.059 0.002 0.000 0.891 73 L HN 0.237 nan 8.230 nan 0.000 0.432 74 L N -0.705 120.519 121.223 0.002 0.000 1.988 74 L HA -0.199 4.141 4.340 0.000 0.000 0.207 74 L C 2.461 179.332 176.870 0.002 0.000 1.071 74 L CA 1.776 56.617 54.840 0.002 0.000 0.744 74 L CB -0.712 41.348 42.059 0.002 0.000 0.893 74 L HN 0.155 nan 8.230 nan 0.000 0.433 75 K N -0.413 119.988 120.400 0.002 0.000 2.059 75 K HA -0.230 4.090 4.320 0.000 0.000 0.212 75 K C 2.002 178.604 176.600 0.003 0.000 1.050 75 K CA 1.803 58.092 56.287 0.002 0.000 0.927 75 K CB -0.358 32.143 32.500 0.002 0.000 0.714 75 K HN 0.426 nan 8.250 nan 0.000 0.447 76 E N 0.578 120.781 120.200 0.004 0.000 2.007 76 E HA -0.183 4.168 4.350 0.000 0.000 0.203 76 E C 2.237 178.838 176.600 0.003 0.000 1.020 76 E CA 1.308 57.711 56.400 0.004 0.000 0.845 76 E CB -0.614 29.089 29.700 0.004 0.000 0.779 76 E HN 0.052 nan 8.360 nan 0.000 0.466 77 V N 1.860 121.776 119.914 0.002 0.000 2.380 77 V HA -0.302 3.818 4.120 0.000 0.000 0.251 77 V C 2.464 178.559 176.094 0.002 0.000 1.063 77 V CA 2.002 64.303 62.300 0.002 0.000 1.055 77 V CB -1.039 30.785 31.823 0.002 0.000 0.657 77 V HN 0.302 nan 8.190 nan 0.000 0.455 78 A N 0.869 123.691 122.820 0.002 0.000 1.877 78 A HA -0.216 4.104 4.320 0.000 0.000 0.216 78 A C 2.571 180.157 177.584 0.002 0.000 1.186 78 A CA 2.356 54.394 52.037 0.002 0.000 0.620 78 A CB -0.836 18.166 19.000 0.003 0.000 0.822 78 A HN 0.706 nan 8.150 nan 0.000 0.443 79 S N 1.018 116.720 115.700 0.002 0.000 2.402 79 S HA -0.193 4.277 4.470 0.000 0.000 0.229 79 S C 1.554 176.154 174.600 -0.000 0.000 1.021 79 S CA 1.289 59.490 58.200 0.002 0.000 0.974 79 S CB -0.629 62.573 63.200 0.003 0.000 0.800 79 S HN 0.741 nan 8.310 nan 0.000 0.484 80 K N 1.045 121.444 120.400 -0.001 0.000 2.773 80 K HA 0.121 4.442 4.320 0.000 0.000 0.222 80 K C 0.543 177.141 176.600 -0.002 0.000 0.985 80 K CA 0.847 57.133 56.287 -0.002 0.000 1.126 80 K CB -0.483 32.016 32.500 -0.001 0.000 0.919 80 K HN 0.304 nan 8.250 nan 0.000 0.487 81 T N -0.375 114.178 114.554 -0.002 0.000 3.058 81 T HA -0.021 4.329 4.350 0.000 0.000 0.247 81 T C 1.405 176.102 174.700 -0.004 0.000 0.987 81 T CA -0.117 61.981 62.100 -0.002 0.000 1.062 81 T CB -0.100 68.767 68.868 -0.001 0.000 1.048 81 T HN 0.319 nan 8.240 nan 0.000 0.468 82 N N 1.704 120.402 118.700 -0.003 0.000 2.244 82 N HA -0.115 4.625 4.740 0.000 0.000 0.183 82 N C 0.837 176.341 175.510 -0.009 0.000 1.016 82 N CA 1.047 54.094 53.050 -0.004 0.000 0.866 82 N CB -0.124 38.364 38.487 0.002 0.000 0.980 82 N HN 0.216 nan 8.380 nan 0.000 0.430 83 D N -0.496 119.898 120.400 -0.009 0.000 2.264 83 D HA -0.038 4.602 4.640 0.000 0.000 0.208 83 D C 1.336 177.627 176.300 -0.014 0.000 0.966 83 D CA 0.605 54.596 54.000 -0.014 0.000 0.864 83 D CB 0.341 41.133 40.800 -0.014 0.000 0.933 83 D HN 0.152 nan 8.370 nan 0.000 0.499 84 V N -1.057 118.850 119.914 -0.011 0.000 3.432 84 V HA 0.475 4.595 4.120 0.000 0.000 0.298 84 V C 1.058 177.146 176.094 -0.010 0.000 1.464 84 V CA 0.525 62.820 62.300 -0.009 0.000 1.046 84 V CB 0.851 32.671 31.823 -0.004 0.000 0.887 84 V HN 0.172 nan 8.190 nan 0.000 0.441 85 A N -0.652 122.161 122.820 -0.012 0.000 2.736 85 A HA 0.540 4.861 4.320 0.000 0.000 0.222 85 A C 1.522 179.096 177.584 -0.017 0.000 1.267 85 A CA 0.660 52.690 52.037 -0.013 0.000 1.026 85 A CB 0.234 19.228 19.000 -0.009 0.000 1.281 85 A HN 1.262 nan 8.150 nan 0.000 0.577 86 G N -0.195 108.594 108.800 -0.018 0.000 2.225 86 G HA2 -0.071 3.889 3.960 0.000 0.000 0.267 86 G HA3 -0.071 3.889 3.960 0.000 0.000 0.267 86 G C -0.207 174.681 174.900 -0.021 0.000 1.024 86 G CA 1.211 46.297 45.100 -0.023 0.000 0.784 86 G HN 1.138 nan 8.290 nan 0.000 0.507 87 D N -3.378 117.015 120.400 -0.012 0.000 2.913 87 D HA 0.540 5.180 4.640 0.000 0.000 0.293 87 D C 0.841 177.139 176.300 -0.004 0.000 1.238 87 D CA 1.383 55.379 54.000 -0.007 0.000 0.738 87 D CB -0.322 40.471 40.800 -0.012 0.000 1.254 87 D HN 1.480 nan 8.370 nan 0.000 0.429 88 G N -0.083 108.717 108.800 -0.001 0.000 2.147 88 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 88 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 88 G C 0.975 175.876 174.900 0.001 0.000 1.005 88 G CA 1.251 46.350 45.100 -0.001 0.000 0.713 88 G HN 0.629 nan 8.290 nan 0.000 0.515 89 T N -0.905 113.651 114.554 0.003 0.000 2.896 89 T HA 0.008 4.358 4.350 0.000 0.000 0.263 89 T C 2.557 177.259 174.700 0.004 0.000 1.050 89 T CA 2.588 64.690 62.100 0.004 0.000 1.140 89 T CB -0.177 68.695 68.868 0.006 0.000 0.877 89 T HN 0.360 nan 8.240 nan 0.000 0.457 90 T N 0.992 115.549 114.554 0.005 0.000 2.770 90 T HA -0.056 4.294 4.350 0.000 0.000 0.263 90 T C 2.106 176.807 174.700 0.003 0.000 1.039 90 T CA 1.725 63.827 62.100 0.004 0.000 1.142 90 T CB -0.722 68.148 68.868 0.004 0.000 0.868 90 T HN 0.366 nan 8.240 nan 0.000 0.435 91 T N 1.916 116.471 114.554 0.002 0.000 2.720 91 T HA -0.104 4.246 4.350 0.000 0.000 0.268 91 T C 2.272 176.974 174.700 0.003 0.000 1.037 91 T CA 1.291 63.392 62.100 0.002 0.000 1.144 91 T CB -0.499 68.369 68.868 0.000 0.000 0.864 91 T HN 0.421 nan 8.240 nan 0.000 0.444 92 A N 0.861 123.682 122.820 0.002 0.000 1.933 92 A HA -0.115 4.205 4.320 0.000 0.000 0.218 92 A C 2.528 180.114 177.584 0.003 0.000 1.175 92 A CA 2.089 54.127 52.037 0.003 0.000 0.628 92 A CB -1.072 17.929 19.000 0.002 0.000 0.814 92 A HN 0.501 nan 8.150 nan 0.000 0.444 93 T N -0.431 114.125 114.554 0.003 0.000 2.737 93 T HA -0.112 4.238 4.350 0.000 0.000 0.265 93 T C 1.894 176.596 174.700 0.004 0.000 1.038 93 T CA 1.481 63.582 62.100 0.003 0.000 1.144 93 T CB -0.505 68.365 68.868 0.003 0.000 0.866 93 T HN 0.142 nan 8.240 nan 0.000 0.434 94 V N 1.814 121.731 119.914 0.004 0.000 2.231 94 V HA -0.187 3.933 4.120 0.000 0.000 0.248 94 V C 2.565 178.662 176.094 0.005 0.000 1.054 94 V CA 1.718 64.020 62.300 0.005 0.000 1.015 94 V CB -0.806 31.020 31.823 0.005 0.000 0.638 94 V HN 0.437 nan 8.190 nan 0.000 0.444 95 L N -0.013 121.213 121.223 0.005 0.000 2.021 95 L HA -0.263 4.078 4.340 0.000 0.000 0.215 95 L C 2.715 179.588 176.870 0.005 0.000 1.074 95 L CA 1.897 56.740 54.840 0.006 0.000 0.760 95 L CB -0.936 41.127 42.059 0.005 0.000 0.889 95 L HN 0.409 nan 8.230 nan 0.000 0.433 96 A N -0.754 122.069 122.820 0.005 0.000 1.933 96 A HA -0.284 4.037 4.320 0.000 0.000 0.218 96 A C 2.278 179.865 177.584 0.005 0.000 1.175 96 A CA 1.879 53.918 52.037 0.004 0.000 0.628 96 A CB -0.582 18.420 19.000 0.004 0.000 0.814 96 A HN 0.518 nan 8.150 nan 0.000 0.444 97 Q N -0.490 119.313 119.800 0.005 0.000 2.030 97 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 97 Q C 2.286 178.289 176.000 0.006 0.000 0.986 97 Q CA 1.851 57.657 55.803 0.005 0.000 0.843 97 Q CB -0.394 28.346 28.738 0.005 0.000 0.904 97 Q HN 0.603 nan 8.270 nan 0.000 0.420 98 A N 1.161 123.985 122.820 0.006 0.000 1.849 98 A HA -0.247 4.073 4.320 0.000 0.000 0.217 98 A C 2.042 179.630 177.584 0.007 0.000 1.202 98 A CA 1.906 53.947 52.037 0.007 0.000 0.629 98 A CB -1.114 17.890 19.000 0.007 0.000 0.834 98 A HN 0.539 nan 8.150 nan 0.000 0.447 99 I N -0.254 120.320 120.570 0.006 0.000 2.185 99 I HA -0.285 3.885 4.170 0.000 0.000 0.246 99 I C 2.343 178.464 176.117 0.006 0.000 1.088 99 I CA 1.606 62.910 61.300 0.006 0.000 1.347 99 I CB -0.538 37.466 38.000 0.006 0.000 1.041 99 I HN 0.193 nan 8.210 nan 0.000 0.415 100 V N 0.493 120.410 119.914 0.006 0.000 2.358 100 V HA -0.261 3.859 4.120 0.000 0.000 0.246 100 V C 2.591 178.689 176.094 0.007 0.000 1.047 100 V CA 1.768 64.072 62.300 0.006 0.000 1.035 100 V CB -0.773 31.053 31.823 0.005 0.000 0.658 100 V HN 0.380 nan 8.190 nan 0.000 0.452 101 R N 0.115 120.619 120.500 0.006 0.000 2.109 101 R HA -0.174 4.166 4.340 0.000 0.000 0.227 101 R C 2.491 178.795 176.300 0.007 0.000 1.132 101 R CA 1.927 58.031 56.100 0.007 0.000 0.907 101 R CB -0.325 29.979 30.300 0.006 0.000 0.825 101 R HN 0.435 nan 8.270 nan 0.000 0.432 102 E N -0.363 119.842 120.200 0.007 0.000 2.114 102 E HA -0.185 4.165 4.350 0.000 0.000 0.199 102 E C 1.891 178.495 176.600 0.007 0.000 1.008 102 E CA 1.522 57.927 56.400 0.007 0.000 0.810 102 E CB -0.723 28.982 29.700 0.007 0.000 0.739 102 E HN 0.637 nan 8.360 nan 0.000 0.456 103 G N 1.282 110.086 108.800 0.007 0.000 2.459 103 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 103 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 103 G C 1.743 176.648 174.900 0.008 0.000 1.183 103 G CA 0.790 45.895 45.100 0.008 0.000 0.776 103 G HN 0.215 nan 8.290 nan 0.000 0.552 104 L N 0.161 121.389 121.223 0.009 0.000 2.141 104 L HA -0.009 4.331 4.340 0.000 0.000 0.209 104 L C 2.778 179.653 176.870 0.010 0.000 1.094 104 L CA 1.266 56.112 54.840 0.010 0.000 0.763 104 L CB -0.328 41.737 42.059 0.010 0.000 0.908 104 L HN 0.274 nan 8.230 nan 0.000 0.437 105 K N 0.582 120.987 120.400 0.008 0.000 1.973 105 K HA -0.191 4.129 4.320 0.000 0.000 0.212 105 K C 1.933 178.538 176.600 0.008 0.000 1.047 105 K CA 1.622 57.914 56.287 0.008 0.000 0.937 105 K CB -0.066 32.438 32.500 0.007 0.000 0.721 105 K HN 0.261 nan 8.250 nan 0.000 0.440 106 N N 0.487 119.191 118.700 0.008 0.000 2.205 106 N HA -0.156 4.584 4.740 0.000 0.000 0.186 106 N C 1.800 177.315 175.510 0.008 0.000 1.015 106 N CA 1.373 54.427 53.050 0.007 0.000 0.862 106 N CB -0.089 38.403 38.487 0.007 0.000 0.986 106 N HN 0.072 nan 8.380 nan 0.000 0.429 107 V N 1.376 121.296 119.914 0.009 0.000 2.515 107 V HA -0.125 3.995 4.120 0.000 0.000 0.250 107 V C 2.280 178.380 176.094 0.010 0.000 1.058 107 V CA 1.596 63.902 62.300 0.010 0.000 1.064 107 V CB -0.603 31.227 31.823 0.012 0.000 0.675 107 V HN 0.279 nan 8.190 nan 0.000 0.461 108 A N -0.439 122.387 122.820 0.010 0.000 2.167 108 A HA 0.289 4.609 4.320 0.000 0.000 0.214 108 A C 2.049 179.637 177.584 0.008 0.000 1.151 108 A CA 1.156 53.199 52.037 0.010 0.000 0.735 108 A CB -0.269 18.737 19.000 0.010 0.000 0.802 108 A HN 0.531 nan 8.150 nan 0.000 0.467 109 A N -1.846 120.979 122.820 0.008 0.000 2.345 109 A HA 0.468 4.789 4.320 0.000 0.000 0.225 109 A C 1.512 179.099 177.584 0.006 0.000 1.243 109 A CA 0.964 53.005 52.037 0.006 0.000 0.875 109 A CB -0.586 18.418 19.000 0.006 0.000 0.929 109 A HN 1.663 nan 8.150 nan 0.000 0.502 110 G N -1.824 106.980 108.800 0.007 0.000 2.179 110 G HA2 0.130 4.091 3.960 0.000 0.000 0.220 110 G HA3 0.130 4.091 3.960 0.000 0.000 0.220 110 G C 0.484 175.388 174.900 0.006 0.000 0.990 110 G CA 0.072 45.175 45.100 0.006 0.000 0.646 110 G HN 1.531 nan 8.290 nan 0.000 0.517 111 A N -0.062 122.762 122.820 0.007 0.000 2.445 111 A HA 0.570 4.890 4.320 0.000 0.000 0.242 111 A C 0.463 178.051 177.584 0.007 0.000 1.075 111 A CA 0.658 52.699 52.037 0.007 0.000 0.777 111 A CB 0.246 19.250 19.000 0.007 0.000 1.013 111 A HN 0.967 nan 8.150 nan 0.000 0.493 112 N N 1.857 120.561 118.700 0.007 0.000 2.430 112 N HA 0.313 5.053 4.740 0.000 0.000 0.265 112 N C -1.964 173.551 175.510 0.008 0.000 1.100 112 N CA -1.781 51.274 53.050 0.007 0.000 0.961 112 N CB 1.038 39.529 38.487 0.006 0.000 1.075 112 N HN 0.178 nan 8.380 nan 0.000 0.478 113 P HA -0.193 nan 4.420 nan 0.000 0.214 113 P C 1.291 178.596 177.300 0.008 0.000 1.163 113 P CA 1.371 64.477 63.100 0.010 0.000 0.889 113 P CB 0.168 31.876 31.700 0.012 0.000 0.790 114 L N -1.161 120.067 121.223 0.008 0.000 2.043 114 L HA -0.232 4.108 4.340 0.000 0.000 0.212 114 L C 2.510 179.384 176.870 0.006 0.000 1.075 114 L CA 1.889 56.733 54.840 0.007 0.000 0.752 114 L CB -1.460 40.603 42.059 0.007 0.000 0.891 114 L HN -0.022 nan 8.230 nan 0.000 0.432 115 A N 0.298 123.122 122.820 0.006 0.000 1.902 115 A HA -0.165 4.156 4.320 0.000 0.000 0.217 115 A C 2.292 179.879 177.584 0.005 0.000 1.181 115 A CA 1.431 53.471 52.037 0.005 0.000 0.623 115 A CB -0.698 18.305 19.000 0.005 0.000 0.818 115 A HN 0.352 nan 8.150 nan 0.000 0.443 116 L N -0.650 120.577 121.223 0.006 0.000 2.012 116 L HA -0.251 4.089 4.340 0.000 0.000 0.210 116 L C 2.645 179.518 176.870 0.006 0.000 1.073 116 L CA 2.119 56.963 54.840 0.006 0.000 0.748 116 L CB -0.485 41.578 42.059 0.007 0.000 0.891 116 L HN 0.509 nan 8.230 nan 0.000 0.431 117 K N 0.566 120.969 120.400 0.006 0.000 1.978 117 K HA -0.228 4.092 4.320 0.000 0.000 0.214 117 K C 2.240 178.842 176.600 0.005 0.000 1.049 117 K CA 1.691 57.981 56.287 0.005 0.000 0.939 117 K CB -0.097 32.407 32.500 0.005 0.000 0.721 117 K HN 0.119 nan 8.250 nan 0.000 0.441 118 R N -0.442 120.061 120.500 0.004 0.000 2.140 118 R HA -0.184 4.156 4.340 0.000 0.000 0.250 118 R C 2.474 178.777 176.300 0.004 0.000 1.150 118 R CA 1.635 57.737 56.100 0.004 0.000 0.966 118 R CB -0.748 29.555 30.300 0.004 0.000 0.869 118 R HN 0.481 nan 8.270 nan 0.000 0.445 119 G N 0.800 109.603 108.800 0.005 0.000 2.394 119 G HA2 -0.156 3.804 3.960 0.000 0.000 0.215 119 G HA3 -0.156 3.804 3.960 0.000 0.000 0.215 119 G C 1.460 176.363 174.900 0.005 0.000 1.165 119 G CA 0.409 45.512 45.100 0.005 0.000 0.784 119 G HN 0.167 nan 8.290 nan 0.000 0.535 120 I N 0.782 121.355 120.570 0.005 0.000 2.286 120 I HA -0.156 4.014 4.170 0.000 0.000 0.248 120 I C 2.730 178.850 176.117 0.005 0.000 1.115 120 I CA 1.190 62.493 61.300 0.005 0.000 1.392 120 I CB -0.258 37.745 38.000 0.005 0.000 1.065 120 I HN 0.285 nan 8.210 nan 0.000 0.418 121 E N 1.263 121.466 120.200 0.004 0.000 2.031 121 E HA -0.218 4.133 4.350 0.000 0.000 0.193 121 E C 2.148 178.750 176.600 0.004 0.000 0.994 121 E CA 1.108 57.511 56.400 0.004 0.000 0.800 121 E CB -0.162 29.540 29.700 0.003 0.000 0.752 121 E HN 0.455 nan 8.360 nan 0.000 0.447 122 K N 0.836 121.239 120.400 0.004 0.000 2.113 122 K HA -0.167 4.153 4.320 0.000 0.000 0.208 122 K C 2.267 178.870 176.600 0.005 0.000 1.047 122 K CA 1.140 57.429 56.287 0.004 0.000 0.928 122 K CB -0.240 32.263 32.500 0.004 0.000 0.716 122 K HN 0.076 nan 8.250 nan 0.000 0.446 123 A N 1.303 124.126 122.820 0.006 0.000 1.865 123 A HA -0.148 4.172 4.320 0.000 0.000 0.217 123 A C 2.462 180.050 177.584 0.007 0.000 1.191 123 A CA 1.635 53.676 52.037 0.006 0.000 0.623 123 A CB -0.854 18.150 19.000 0.007 0.000 0.826 123 A HN 0.070 nan 8.150 nan 0.000 0.444 124 V N 0.170 120.087 119.914 0.006 0.000 2.252 124 V HA -0.333 3.787 4.120 0.000 0.000 0.249 124 V C 2.435 178.533 176.094 0.006 0.000 1.056 124 V CA 2.469 64.773 62.300 0.006 0.000 1.022 124 V CB -0.993 30.833 31.823 0.005 0.000 0.641 124 V HN 0.653 nan 8.190 nan 0.000 0.445 125 E N 0.133 120.336 120.200 0.005 0.000 2.055 125 E HA -0.335 4.015 4.350 0.000 0.000 0.209 125 E C 2.331 178.935 176.600 0.006 0.000 1.036 125 E CA 1.694 58.097 56.400 0.005 0.000 0.849 125 E CB -0.471 29.232 29.700 0.005 0.000 0.767 125 E HN 0.595 nan 8.360 nan 0.000 0.461 126 A N 1.264 124.088 122.820 0.006 0.000 1.917 126 A HA -0.242 4.078 4.320 0.000 0.000 0.219 126 A C 2.367 179.956 177.584 0.008 0.000 1.182 126 A CA 2.209 54.250 52.037 0.007 0.000 0.633 126 A CB -0.802 18.203 19.000 0.007 0.000 0.819 126 A HN 0.352 nan 8.150 nan 0.000 0.448 127 A N -0.676 122.149 122.820 0.009 0.000 1.858 127 A HA 0.002 4.322 4.320 0.000 0.000 0.216 127 A C 2.252 179.842 177.584 0.009 0.000 1.190 127 A CA 1.835 53.878 52.037 0.010 0.000 0.617 127 A CB -1.077 17.928 19.000 0.009 0.000 0.827 127 A HN 0.445 nan 8.150 nan 0.000 0.443 128 V N 0.139 120.057 119.914 0.008 0.000 2.255 128 V HA -0.324 3.796 4.120 0.000 0.000 0.247 128 V C 2.538 178.636 176.094 0.008 0.000 1.051 128 V CA 2.472 64.777 62.300 0.007 0.000 1.018 128 V CB -0.882 30.945 31.823 0.006 0.000 0.641 128 V HN 0.787 nan 8.190 nan 0.000 0.445 129 E N 0.095 120.300 120.200 0.008 0.000 2.171 129 E HA -0.336 4.014 4.350 0.000 0.000 0.197 129 E C 2.131 178.736 176.600 0.009 0.000 0.997 129 E CA 1.803 58.208 56.400 0.008 0.000 0.810 129 E CB -0.047 29.657 29.700 0.007 0.000 0.738 129 E HN 0.498 nan 8.360 nan 0.000 0.467 130 K N 0.627 121.033 120.400 0.010 0.000 2.103 130 K HA -0.047 4.273 4.320 0.000 0.000 0.204 130 K C 1.838 178.445 176.600 0.012 0.000 1.052 130 K CA 1.130 57.424 56.287 0.012 0.000 0.945 130 K CB -0.230 32.278 32.500 0.014 0.000 0.722 130 K HN 0.186 nan 8.250 nan 0.000 0.443 131 I N 0.900 121.477 120.570 0.011 0.000 2.163 131 I HA -0.354 3.816 4.170 0.000 0.000 0.243 131 I C 2.138 178.261 176.117 0.010 0.000 1.085 131 I CA 1.555 62.862 61.300 0.011 0.000 1.347 131 I CB -0.330 37.675 38.000 0.009 0.000 1.044 131 I HN 0.160 nan 8.210 nan 0.000 0.408 132 K N 1.157 121.563 120.400 0.009 0.000 1.978 132 K HA -0.160 4.160 4.320 0.000 0.000 0.214 132 K C 2.168 178.773 176.600 0.009 0.000 1.049 132 K CA 1.721 58.013 56.287 0.008 0.000 0.939 132 K CB -0.452 32.052 32.500 0.008 0.000 0.721 132 K HN 0.310 nan 8.250 nan 0.000 0.441 133 A N 0.829 123.654 122.820 0.010 0.000 2.234 133 A HA -0.111 4.209 4.320 0.000 0.000 0.216 133 A C 1.771 179.362 177.584 0.012 0.000 1.167 133 A CA 1.034 53.077 52.037 0.010 0.000 0.698 133 A CB -0.199 18.807 19.000 0.010 0.000 0.779 133 A HN 0.218 nan 8.150 nan 0.000 0.475 134 L N -1.897 119.334 121.223 0.013 0.000 2.664 134 L HA 0.480 4.821 4.340 0.000 0.000 0.233 134 L C 1.091 177.969 176.870 0.013 0.000 1.113 134 L CA 0.562 55.411 54.840 0.015 0.000 0.896 134 L CB -0.113 41.956 42.059 0.017 0.000 1.163 134 L HN 0.233 nan 8.230 nan 0.000 0.497 135 A N 0.419 123.245 122.820 0.011 0.000 2.366 135 A HA 0.464 4.784 4.320 0.000 0.000 0.272 135 A C -0.056 177.533 177.584 0.008 0.000 1.135 135 A CA -0.278 51.764 52.037 0.008 0.000 0.804 135 A CB -0.253 18.751 19.000 0.007 0.000 1.064 135 A HN 0.220 nan 8.150 nan 0.000 0.499 136 I N 4.132 124.706 120.570 0.007 0.000 2.352 136 I HA 0.200 4.371 4.170 0.000 0.000 0.290 136 I C -2.089 174.031 176.117 0.005 0.000 1.036 136 I CA -1.737 59.567 61.300 0.007 0.000 1.336 136 I CB 1.276 39.280 38.000 0.006 0.000 1.407 136 I HN 0.423 nan 8.210 nan 0.000 0.497 137 P HA 0.107 nan 4.420 nan 0.000 0.271 137 P C -0.793 176.508 177.300 0.002 0.000 1.216 137 P CA -0.144 62.959 63.100 0.004 0.000 0.776 137 P CB 0.816 32.519 31.700 0.004 0.000 0.881 138 V N 4.047 123.961 119.914 0.001 0.000 2.289 138 V HA 0.208 4.328 4.120 0.000 0.000 0.272 138 V C 0.588 176.682 176.094 0.000 0.000 1.026 138 V CA 0.139 62.439 62.300 -0.000 0.000 0.807 138 V CB 0.508 32.330 31.823 -0.002 0.000 1.044 138 V HN 0.623 nan 8.190 nan 0.000 0.443 139 E N 0.775 120.975 120.200 0.001 0.000 2.603 139 E HA 0.133 4.483 4.350 0.000 0.000 0.218 139 E C -0.118 176.483 176.600 0.001 0.000 0.878 139 E CA -0.416 55.984 56.400 0.001 0.000 1.348 139 E CB 0.823 30.524 29.700 0.002 0.000 1.318 139 E HN 0.607 nan 8.360 nan 0.000 0.673 140 D N 1.296 121.697 120.400 0.001 0.000 2.372 140 D HA -0.002 4.638 4.640 0.000 0.000 0.243 140 D C 1.164 177.464 176.300 0.000 0.000 1.297 140 D CA 0.219 54.220 54.000 0.001 0.000 0.958 140 D CB 0.999 41.799 40.800 0.001 0.000 1.114 140 D HN -0.068 nan 8.370 nan 0.000 0.496 141 R N 0.852 121.352 120.500 0.000 0.000 2.055 141 R HA -0.049 4.291 4.340 0.000 0.000 0.226 141 R C 1.765 178.064 176.300 -0.002 0.000 1.135 141 R CA 1.515 57.615 56.100 0.000 0.000 0.959 141 R CB -0.209 30.091 30.300 0.000 0.000 0.854 141 R HN 0.257 nan 8.270 nan 0.000 0.431 142 K N 0.362 120.761 120.400 -0.002 0.000 2.057 142 K HA -0.065 4.255 4.320 0.000 0.000 0.207 142 K C 2.092 178.690 176.600 -0.003 0.000 1.049 142 K CA 1.424 57.709 56.287 -0.003 0.000 0.931 142 K CB -0.332 32.167 32.500 -0.002 0.000 0.714 142 K HN 0.282 nan 8.250 nan 0.000 0.440 143 A N 2.145 124.964 122.820 -0.002 0.000 1.848 143 A HA -0.235 4.085 4.320 0.000 0.000 0.217 143 A C 2.158 179.739 177.584 -0.004 0.000 1.220 143 A CA 1.840 53.876 52.037 -0.002 0.000 0.645 143 A CB -1.002 17.997 19.000 -0.001 0.000 0.842 143 A HN 0.222 nan 8.150 nan 0.000 0.451 144 I N -0.630 119.937 120.570 -0.004 0.000 2.236 144 I HA -0.331 3.839 4.170 0.000 0.000 0.249 144 I C 2.637 178.748 176.117 -0.010 0.000 1.102 144 I CA 2.084 63.380 61.300 -0.007 0.000 1.365 144 I CB -0.477 37.519 38.000 -0.005 0.000 1.051 144 I HN 0.605 nan 8.210 nan 0.000 0.420 145 E N 1.057 121.252 120.200 -0.010 0.000 2.028 145 E HA -0.224 4.127 4.350 0.000 0.000 0.191 145 E C 2.071 178.663 176.600 -0.013 0.000 0.988 145 E CA 1.215 57.606 56.400 -0.014 0.000 0.799 145 E CB 0.058 29.750 29.700 -0.012 0.000 0.755 145 E HN 0.491 nan 8.360 nan 0.000 0.447 146 E N 0.077 120.271 120.200 -0.009 0.000 2.058 146 E HA -0.206 4.144 4.350 0.000 0.000 0.194 146 E C 2.236 178.832 176.600 -0.007 0.000 0.997 146 E CA 1.463 57.859 56.400 -0.007 0.000 0.801 146 E CB -0.056 29.641 29.700 -0.005 0.000 0.746 146 E HN 0.129 nan 8.360 nan 0.000 0.450 147 V N 1.579 121.489 119.914 -0.008 0.000 2.231 147 V HA -0.344 3.776 4.120 0.000 0.000 0.248 147 V C 2.402 178.491 176.094 -0.008 0.000 1.054 147 V CA 2.149 64.445 62.300 -0.008 0.000 1.015 147 V CB -0.878 30.940 31.823 -0.008 0.000 0.638 147 V HN 0.380 nan 8.190 nan 0.000 0.444 148 A N -0.588 122.225 122.820 -0.012 0.000 1.940 148 A HA -0.255 4.065 4.320 0.000 0.000 0.219 148 A C 2.362 179.940 177.584 -0.009 0.000 1.176 148 A CA 2.598 54.627 52.037 -0.014 0.000 0.631 148 A CB -1.084 17.899 19.000 -0.027 0.000 0.814 148 A HN 0.552 nan 8.150 nan 0.000 0.446 149 T N 0.497 115.043 114.554 -0.013 0.000 2.699 149 T HA -0.157 4.193 4.350 0.000 0.000 0.268 149 T C 1.780 176.484 174.700 0.008 0.000 1.036 149 T CA 1.691 63.786 62.100 -0.008 0.000 1.147 149 T CB -0.452 68.411 68.868 -0.009 0.000 0.862 149 T HN 0.481 nan 8.240 nan 0.000 0.446 150 I N 1.654 122.227 120.570 0.004 0.000 2.162 150 I HA -0.142 4.028 4.170 0.000 0.000 0.238 150 I C 2.700 178.825 176.117 0.014 0.000 1.076 150 I CA 1.279 62.583 61.300 0.006 0.000 1.353 150 I CB -0.619 37.379 38.000 -0.003 0.000 1.063 150 I HN 0.242 nan 8.210 nan 0.000 0.408 151 S N 1.271 116.977 115.700 0.011 0.000 2.465 151 S HA -0.100 4.370 4.470 0.000 0.000 0.241 151 S C 1.828 176.454 174.600 0.044 0.000 1.000 151 S CA 1.046 59.255 58.200 0.015 0.000 0.964 151 S CB -0.411 62.791 63.200 0.004 0.000 0.763 151 S HN 0.524 nan 8.310 nan 0.000 0.512 152 A N 1.412 124.274 122.820 0.070 0.000 2.085 152 A HA 0.345 4.665 4.320 0.000 0.000 0.208 152 A C 0.918 178.596 177.584 0.156 0.000 1.191 152 A CA 0.276 52.409 52.037 0.160 0.000 0.799 152 A CB -0.387 18.709 19.000 0.160 0.000 0.877 152 A HN 0.572 nan 8.150 nan 0.000 0.473 153 N N 0.043 118.795 118.700 0.087 0.000 2.780 153 N HA -0.163 4.577 4.740 0.000 0.000 0.247 153 N C -1.441 174.126 175.510 0.095 0.000 1.076 153 N CA 0.746 53.837 53.050 0.068 0.000 0.688 153 N CB -0.637 37.882 38.487 0.054 0.000 0.957 153 N HN 0.449 nan 8.380 nan 0.000 0.551 154 D N -0.689 119.759 120.400 0.079 0.000 2.369 154 D HA 0.117 4.757 4.640 0.000 0.000 0.212 154 D C -2.002 174.300 176.300 0.003 0.000 1.326 154 D CA -0.914 53.124 54.000 0.064 0.000 0.933 154 D CB 1.475 42.351 40.800 0.127 0.000 1.516 154 D HN 0.027 nan 8.370 nan 0.000 0.557 155 P HA -0.122 nan 4.420 nan 0.000 0.220 155 P C 0.884 178.163 177.300 -0.035 0.000 1.148 155 P CA 0.995 64.086 63.100 -0.015 0.000 0.803 155 P CB 0.860 32.557 31.700 -0.006 0.000 0.782 156 E N 0.121 120.294 120.200 -0.045 0.000 2.016 156 E HA -0.077 4.274 4.350 0.000 0.000 0.190 156 E C 2.188 178.714 176.600 -0.123 0.000 0.985 156 E CA 1.025 57.385 56.400 -0.067 0.000 0.802 156 E CB -0.694 28.972 29.700 -0.057 0.000 0.762 156 E HN 0.014 nan 8.360 nan 0.000 0.448 157 V N 1.507 121.294 119.914 -0.212 0.000 2.568 157 V HA -0.217 3.903 4.120 0.000 0.000 0.253 157 V C 2.305 178.270 176.094 -0.215 0.000 1.072 157 V CA 1.858 63.941 62.300 -0.361 0.000 1.084 157 V CB -1.192 30.177 31.823 -0.756 0.000 0.676 157 V HN 0.416 nan 8.190 nan 0.000 0.469 158 G N -0.276 108.447 108.800 -0.128 0.000 2.433 158 G HA2 -0.217 3.744 3.960 0.000 0.000 0.216 158 G HA3 -0.217 3.744 3.960 0.000 0.000 0.216 158 G C 1.689 176.550 174.900 -0.065 0.000 1.186 158 G CA 0.625 45.679 45.100 -0.076 0.000 0.779 158 G HN 0.344 nan 8.290 nan 0.000 0.543 159 K N 0.297 120.662 120.400 -0.059 0.000 1.991 159 K HA -0.008 4.313 4.320 0.000 0.000 0.212 159 K C 2.628 179.204 176.600 -0.040 0.000 1.049 159 K CA 0.876 57.139 56.287 -0.039 0.000 0.932 159 K CB -0.911 31.569 32.500 -0.032 0.000 0.717 159 K HN 0.340 nan 8.250 nan 0.000 0.441 160 L N 0.721 121.905 121.223 -0.065 0.000 1.978 160 L HA -0.251 4.089 4.340 0.000 0.000 0.218 160 L C 2.549 179.382 176.870 -0.062 0.000 1.075 160 L CA 1.484 56.287 54.840 -0.062 0.000 0.767 160 L CB -0.637 41.354 42.059 -0.113 0.000 0.890 160 L HN 0.170 nan 8.230 nan 0.000 0.434 161 I N -0.237 120.277 120.570 -0.092 0.000 2.264 161 I HA -0.322 3.848 4.170 0.000 0.000 0.248 161 I C 2.818 178.910 176.117 -0.041 0.000 1.111 161 I CA 1.228 62.482 61.300 -0.077 0.000 1.382 161 I CB -0.543 37.408 38.000 -0.080 0.000 1.060 161 I HN 0.264 nan 8.210 nan 0.000 0.418 162 A N 0.787 123.589 122.820 -0.030 0.000 1.858 162 A HA -0.226 4.095 4.320 0.000 0.000 0.216 162 A C 2.016 179.608 177.584 0.013 0.000 1.190 162 A CA 2.023 54.054 52.037 -0.010 0.000 0.617 162 A CB -0.637 18.357 19.000 -0.010 0.000 0.827 162 A HN 0.355 nan 8.150 nan 0.000 0.443 163 D N 0.278 120.694 120.400 0.027 0.000 2.092 163 D HA -0.126 4.514 4.640 0.000 0.000 0.193 163 D C 2.273 178.654 176.300 0.135 0.000 0.994 163 D CA 1.662 55.709 54.000 0.079 0.000 0.828 163 D CB -0.654 40.204 40.800 0.097 0.000 0.963 163 D HN 0.417 nan 8.370 nan 0.000 0.450 164 A N 1.114 123.979 122.820 0.075 0.000 1.927 164 A HA -0.239 4.081 4.320 0.000 0.000 0.220 164 A C 2.326 179.925 177.584 0.024 0.000 1.185 164 A CA 1.960 53.993 52.037 -0.006 0.000 0.639 164 A CB -0.648 18.271 19.000 -0.135 0.000 0.820 164 A HN 0.191 nan 8.150 nan 0.000 0.451 165 M N -1.285 118.324 119.600 0.014 0.000 2.156 165 M HA -0.110 4.370 4.480 0.000 0.000 0.264 165 M C 2.086 178.412 176.300 0.043 0.000 1.067 165 M CA 1.249 56.557 55.300 0.015 0.000 1.131 165 M CB -0.533 32.067 32.600 -0.000 0.000 1.368 165 M HN 0.384 nan 8.290 nan 0.000 0.416 166 E N 1.127 121.358 120.200 0.052 0.000 2.086 166 E HA -0.227 4.123 4.350 0.000 0.000 0.200 166 E C 1.879 178.520 176.600 0.068 0.000 1.012 166 E CA 1.604 58.034 56.400 0.051 0.000 0.812 166 E CB -0.215 29.513 29.700 0.047 0.000 0.743 166 E HN 0.581 nan 8.360 nan 0.000 0.453 167 K N 0.026 120.503 120.400 0.129 0.000 2.078 167 K HA 0.020 4.340 4.320 0.000 0.000 0.203 167 K C 2.271 178.968 176.600 0.161 0.000 1.043 167 K CA 0.776 57.156 56.287 0.154 0.000 0.960 167 K CB -0.021 32.628 32.500 0.249 0.000 0.761 167 K HN -0.079 nan 8.250 nan 0.000 0.448 168 V N 0.965 120.988 119.914 0.182 0.000 2.759 168 V HA -0.035 4.085 4.120 0.000 0.000 0.256 168 V C 1.058 177.186 176.094 0.056 0.000 1.080 168 V CA 1.047 63.412 62.300 0.109 0.000 1.101 168 V CB -1.209 30.641 31.823 0.044 0.000 0.698 168 V HN 0.650 nan 8.190 nan 0.000 0.477 169 G N 0.003 108.830 108.800 0.045 0.000 2.756 169 G HA2 -0.205 3.755 3.960 0.000 0.000 0.678 169 G HA3 -0.205 3.755 3.960 0.000 0.000 0.678 169 G C 0.273 175.179 174.900 0.010 0.000 1.349 169 G CA 0.097 45.212 45.100 0.025 0.000 0.847 169 G HN 0.203 nan 8.290 nan 0.000 0.548 170 K N 0.227 120.631 120.400 0.005 0.000 1.991 170 K HA -0.094 4.226 4.320 0.000 0.000 0.212 170 K C 1.861 178.457 176.600 -0.008 0.000 1.049 170 K CA 1.962 58.248 56.287 -0.002 0.000 0.932 170 K CB -0.098 32.402 32.500 -0.000 0.000 0.717 170 K HN 0.631 nan 8.250 nan 0.000 0.441 171 E N 0.790 120.985 120.200 -0.007 0.000 2.403 171 E HA 0.047 4.397 4.350 0.000 0.000 0.187 171 E C 0.626 177.214 176.600 -0.021 0.000 1.073 171 E CA -0.461 55.930 56.400 -0.016 0.000 0.888 171 E CB 0.410 30.101 29.700 -0.015 0.000 1.035 171 E HN 0.277 nan 8.360 nan 0.000 0.471 172 G N 0.871 109.663 108.800 -0.014 0.000 2.535 172 G HA2 0.448 4.408 3.960 0.000 0.000 0.282 172 G HA3 0.448 4.408 3.960 0.000 0.000 0.282 172 G C -0.138 174.742 174.900 -0.034 0.000 1.350 172 G CA -0.593 44.499 45.100 -0.013 0.000 1.039 172 G HN 0.055 nan 8.290 nan 0.000 0.509 173 I N 0.202 120.750 120.570 -0.037 0.000 2.433 173 I HA 0.432 4.603 4.170 0.000 0.000 0.292 173 I C -0.569 175.502 176.117 -0.076 0.000 1.001 173 I CA -0.288 60.979 61.300 -0.055 0.000 1.119 173 I CB 1.746 39.718 38.000 -0.048 0.000 1.289 173 I HN 0.141 nan 8.210 nan 0.000 0.438 174 I N 4.814 125.336 120.570 -0.080 0.000 2.686 174 I HA 0.527 4.697 4.170 0.000 0.000 0.295 174 I C -0.684 175.385 176.117 -0.081 0.000 1.114 174 I CA -0.349 60.889 61.300 -0.103 0.000 1.038 174 I CB 2.616 40.558 38.000 -0.097 0.000 1.238 174 I HN 0.482 nan 8.210 nan 0.000 0.420 175 T N 3.661 118.163 114.554 -0.086 0.000 2.868 175 T HA 0.512 4.863 4.350 0.000 0.000 0.306 175 T C -0.965 173.707 174.700 -0.046 0.000 1.224 175 T CA -0.574 61.492 62.100 -0.056 0.000 1.012 175 T CB 2.668 71.509 68.868 -0.045 0.000 1.221 175 T HN 0.192 nan 8.240 nan 0.000 0.499 176 V N 2.553 122.458 119.914 -0.015 0.000 2.409 176 V HA 0.524 4.644 4.120 0.000 0.000 0.291 176 V C -0.570 175.537 176.094 0.021 0.000 1.020 176 V CA -0.728 61.581 62.300 0.014 0.000 0.848 176 V CB 1.534 33.390 31.823 0.056 0.000 0.990 176 V HN 0.741 nan 8.190 nan 0.000 0.430 177 E N 2.871 123.083 120.200 0.020 0.000 2.227 177 E HA 0.435 4.785 4.350 0.000 0.000 0.268 177 E C -0.681 175.939 176.600 0.033 0.000 0.907 177 E CA -0.937 55.474 56.400 0.019 0.000 0.786 177 E CB 2.252 31.955 29.700 0.004 0.000 1.191 177 E HN 0.615 nan 8.360 nan 0.000 0.411 178 E N 0.962 121.179 120.200 0.028 0.000 1.858 178 E HA 0.096 4.446 4.350 0.000 0.000 0.267 178 E C 0.175 176.789 176.600 0.023 0.000 1.215 178 E CA -0.006 56.411 56.400 0.029 0.000 0.952 178 E CB 0.409 30.120 29.700 0.019 0.000 1.058 178 E HN 0.262 nan 8.360 nan 0.000 0.407 179 S N 2.606 118.324 115.700 0.030 0.000 2.612 179 S HA 0.023 4.493 4.470 0.000 0.000 0.253 179 S C 0.900 175.512 174.600 0.019 0.000 1.346 179 S CA 0.070 58.284 58.200 0.023 0.000 0.976 179 S CB 0.630 63.847 63.200 0.029 0.000 0.949 179 S HN 0.508 nan 8.310 nan 0.000 0.584 180 K N 0.120 120.529 120.400 0.015 0.000 2.399 180 K HA 0.146 4.467 4.320 0.000 0.000 0.196 180 K C 0.560 177.169 176.600 0.014 0.000 1.103 180 K CA 0.082 56.376 56.287 0.012 0.000 0.986 180 K CB 0.256 32.760 32.500 0.007 0.000 0.952 180 K HN 0.645 nan 8.250 nan 0.000 0.541 181 S N 0.865 116.574 115.700 0.016 0.000 2.585 181 S HA 0.164 4.635 4.470 0.000 0.000 0.273 181 S C 0.913 175.526 174.600 0.022 0.000 1.339 181 S CA -0.528 57.682 58.200 0.017 0.000 1.028 181 S CB 0.581 63.792 63.200 0.017 0.000 0.906 181 S HN 0.150 nan 8.310 nan 0.000 0.528 182 L N 0.297 121.532 121.223 0.021 0.000 2.627 182 L HA 0.307 4.647 4.340 0.000 0.000 0.232 182 L C 0.583 177.471 176.870 0.031 0.000 1.150 182 L CA 0.348 55.203 54.840 0.024 0.000 0.917 182 L CB -0.819 41.251 42.059 0.019 0.000 1.104 182 L HN 0.711 nan 8.230 nan 0.000 0.445 183 E N -0.377 119.842 120.200 0.031 0.000 2.288 183 E HA 0.363 4.713 4.350 0.000 0.000 0.268 183 E C -0.741 175.881 176.600 0.037 0.000 0.885 183 E CA -0.549 55.871 56.400 0.033 0.000 0.767 183 E CB 2.287 32.000 29.700 0.021 0.000 1.220 183 E HN -0.122 nan 8.360 nan 0.000 0.427 184 T N 2.544 117.119 114.554 0.036 0.000 2.767 184 T HA 0.315 4.665 4.350 0.000 0.000 0.288 184 T C -0.518 174.176 174.700 -0.009 0.000 0.963 184 T CA -0.469 61.644 62.100 0.022 0.000 1.019 184 T CB 0.649 69.526 68.868 0.014 0.000 0.923 184 T HN 0.365 nan 8.240 nan 0.000 0.468 185 E N 1.475 121.670 120.200 -0.008 0.000 2.410 185 E HA 0.651 5.001 4.350 0.000 0.000 0.269 185 E C -1.408 175.184 176.600 -0.015 0.000 0.937 185 E CA -1.122 55.274 56.400 -0.006 0.000 0.793 185 E CB 1.918 31.625 29.700 0.011 0.000 1.314 185 E HN 0.270 nan 8.360 nan 0.000 0.447 186 L N 1.158 122.386 121.223 0.008 0.000 2.325 186 L HA 0.489 4.830 4.340 0.000 0.000 0.281 186 L C -1.541 175.378 176.870 0.083 0.000 1.004 186 L CA -0.226 54.617 54.840 0.006 0.000 0.823 186 L CB 0.788 42.868 42.059 0.035 0.000 1.236 186 L HN 0.429 nan 8.230 nan 0.000 0.415 187 K N 5.071 125.487 120.400 0.026 0.000 2.378 187 K HA 0.505 4.825 4.320 0.000 0.000 0.252 187 K C -1.438 175.206 176.600 0.073 0.000 0.931 187 K CA -0.378 55.984 56.287 0.125 0.000 0.794 187 K CB 1.946 34.483 32.500 0.062 0.000 1.181 187 K HN 0.311 nan 8.250 nan 0.000 0.425 188 F N 2.341 122.289 119.950 -0.004 0.000 2.359 188 F HA 0.188 4.716 4.527 0.000 0.000 0.355 188 F C 0.406 176.208 175.800 0.003 0.000 1.132 188 F CA -0.814 57.185 58.000 -0.001 0.000 1.246 188 F CB 0.122 39.121 39.000 -0.002 0.000 1.569 188 F HN 0.154 nan 8.300 nan 0.000 0.561 189 V N 0.887 120.857 119.914 0.094 0.000 3.751 189 V HA 0.228 4.348 4.120 0.000 0.000 0.274 189 V C 0.543 176.679 176.094 0.070 0.000 0.960 189 V CA -0.763 61.578 62.300 0.068 0.000 0.960 189 V CB 0.736 32.577 31.823 0.029 0.000 1.244 189 V HN 0.315 nan 8.190 nan 0.000 0.417 190 E N -0.035 120.196 120.200 0.053 0.000 2.221 190 E HA 0.730 5.080 4.350 0.000 0.000 0.268 190 E C 0.030 176.664 176.600 0.057 0.000 0.933 190 E CA 0.124 56.558 56.400 0.056 0.000 0.809 190 E CB 1.791 31.516 29.700 0.042 0.000 1.190 190 E HN 0.934 nan 8.360 nan 0.000 0.406 191 G N 0.107 108.957 108.800 0.083 0.000 2.323 191 G HA2 0.299 4.260 3.960 0.000 0.000 0.291 191 G HA3 0.299 4.260 3.960 0.000 0.000 0.291 191 G C -2.136 172.900 174.900 0.227 0.000 1.278 191 G CA -0.589 44.580 45.100 0.115 0.000 0.860 191 G HN 0.320 nan 8.290 nan 0.000 0.504 192 Y N -0.392 119.933 120.300 0.042 0.000 2.705 192 Y HA 0.787 5.337 4.550 0.000 0.000 0.332 192 Y C -1.063 174.903 175.900 0.110 0.000 1.221 192 Y CA -0.599 57.539 58.100 0.063 0.000 1.059 192 Y CB 2.380 40.871 38.460 0.052 0.000 1.298 192 Y HN 0.809 nan 8.280 nan 0.000 0.459 193 Q N 2.942 122.665 119.800 -0.128 0.000 2.430 193 Q HA 0.451 4.791 4.340 0.000 0.000 0.253 193 Q C -2.166 173.799 176.000 -0.057 0.000 0.945 193 Q CA -0.508 55.284 55.803 -0.018 0.000 0.964 193 Q CB 1.649 30.337 28.738 -0.083 0.000 1.460 193 Q HN 0.583 nan 8.270 nan 0.000 0.428 194 F N 0.057 119.910 119.950 -0.162 0.000 2.620 194 F HA 0.625 5.152 4.527 0.000 0.000 0.320 194 F C -0.452 175.300 175.800 -0.081 0.000 1.069 194 F CA -1.151 56.768 58.000 -0.135 0.000 0.953 194 F CB 1.313 40.279 39.000 -0.058 0.000 1.322 194 F HN 0.226 nan 8.300 nan 0.000 0.479 195 D N 3.159 123.530 120.400 -0.049 0.000 2.558 195 D HA 0.240 4.880 4.640 0.000 0.000 0.221 195 D C -0.488 175.734 176.300 -0.129 0.000 1.143 195 D CA 0.192 54.121 54.000 -0.117 0.000 1.010 195 D CB 0.347 41.133 40.800 -0.022 0.000 1.068 195 D HN 0.353 nan 8.370 nan 0.000 0.511 196 K N 0.251 120.461 120.400 -0.316 0.000 2.562 196 K HA 0.634 4.954 4.320 0.000 0.000 0.267 196 K C 0.011 176.422 176.600 -0.315 0.000 0.938 196 K CA -0.815 55.341 56.287 -0.218 0.000 0.840 196 K CB 2.740 35.206 32.500 -0.058 0.000 1.390 196 K HN 0.296 nan 8.250 nan 0.000 0.428 197 G N 0.173 108.846 108.800 -0.212 0.000 3.105 197 G HA2 0.514 4.474 3.960 0.000 0.000 0.277 197 G HA3 0.514 4.474 3.960 0.000 0.000 0.277 197 G C -1.143 173.691 174.900 -0.111 0.000 1.375 197 G CA -0.740 44.202 45.100 -0.264 0.000 0.962 197 G HN 0.456 nan 8.290 nan 0.000 0.541 198 Y N -0.099 120.249 120.300 0.079 0.000 2.729 198 Y HA 0.239 4.789 4.550 0.000 0.000 0.331 198 Y C 1.422 177.428 175.900 0.177 0.000 1.208 198 Y CA -0.873 57.346 58.100 0.199 0.000 1.521 198 Y CB -0.089 38.528 38.460 0.263 0.000 1.233 198 Y HN 0.272 nan 8.280 nan 0.000 0.539 199 I N 1.627 122.443 120.570 0.410 0.000 2.700 199 I HA -0.186 3.984 4.170 0.000 0.000 0.261 199 I C 0.934 177.159 176.117 0.180 0.000 1.219 199 I CA 1.478 62.938 61.300 0.266 0.000 1.463 199 I CB -0.161 38.007 38.000 0.281 0.000 1.092 199 I HN 0.694 nan 8.210 nan 0.000 0.452 200 S N -0.212 115.566 115.700 0.130 0.000 2.572 200 S HA 0.336 4.806 4.470 0.000 0.000 0.274 200 S C -2.028 172.521 174.600 -0.086 0.000 1.150 200 S CA -1.246 56.897 58.200 -0.096 0.000 0.944 200 S CB 1.770 64.659 63.200 -0.518 0.000 1.071 200 S HN -0.159 nan 8.310 nan 0.000 0.479 201 P HA -0.054 nan 4.420 nan 0.000 0.231 201 P C 0.550 177.591 177.300 -0.432 0.000 1.158 201 P CA 0.769 63.704 63.100 -0.274 0.000 0.763 201 P CB -0.167 31.484 31.700 -0.082 0.000 0.805 202 Y N -1.351 118.710 120.300 -0.399 0.000 2.509 202 Y HA 0.050 4.601 4.550 0.000 0.000 0.293 202 Y C 2.173 177.953 175.900 -0.199 0.000 1.133 202 Y CA 0.638 58.553 58.100 -0.308 0.000 1.283 202 Y CB -1.244 37.034 38.460 -0.303 0.000 1.001 202 Y HN -0.079 nan 8.280 nan 0.000 0.555 203 F N -1.153 118.751 119.950 -0.076 0.000 2.748 203 F HA 0.001 4.529 4.527 0.001 0.000 0.299 203 F C 0.820 176.506 175.800 -0.190 0.000 1.154 203 F CA -0.503 57.442 58.000 -0.092 0.000 1.446 203 F CB -0.030 38.949 39.000 -0.034 0.000 1.112 203 F HN -0.303 nan 8.300 nan 0.000 0.584 204 V N 1.021 120.821 119.914 -0.191 0.000 2.694 204 V HA -0.128 3.992 4.120 0.000 0.000 0.306 204 V C 1.093 177.142 176.094 -0.075 0.000 1.054 204 V CA 0.839 63.008 62.300 -0.218 0.000 1.161 204 V CB 1.083 32.716 31.823 -0.317 0.000 0.916 204 V HN 0.240 nan 8.190 nan 0.000 0.490 205 T N 2.766 117.298 114.554 -0.036 0.000 2.925 205 T HA -0.002 4.349 4.350 0.000 0.000 0.245 205 T C 0.943 175.627 174.700 -0.025 0.000 1.025 205 T CA 0.530 62.621 62.100 -0.015 0.000 1.149 205 T CB -0.065 68.805 68.868 0.003 0.000 0.866 205 T HN 0.621 nan 8.240 nan 0.000 0.437 206 N N 1.580 120.267 118.700 -0.022 0.000 2.469 206 N HA 0.216 4.956 4.740 0.000 0.000 0.253 206 N C -2.414 173.076 175.510 -0.034 0.000 0.970 206 N CA -2.061 50.976 53.050 -0.022 0.000 0.940 206 N CB 2.133 40.616 38.487 -0.006 0.000 1.128 206 N HN -0.088 nan 8.380 nan 0.000 0.503 207 P HA -0.091 nan 4.420 nan 0.000 0.215 207 P C 0.666 177.944 177.300 -0.036 0.000 1.153 207 P CA 1.343 64.410 63.100 -0.056 0.000 0.853 207 P CB 0.576 32.239 31.700 -0.061 0.000 0.788 208 E N -0.702 119.481 120.200 -0.029 0.000 2.012 208 E HA -0.165 4.185 4.350 0.000 0.000 0.197 208 E C 1.995 178.591 176.600 -0.006 0.000 1.007 208 E CA 2.071 58.457 56.400 -0.024 0.000 0.816 208 E CB -0.994 28.687 29.700 -0.033 0.000 0.762 208 E HN 0.340 nan 8.360 nan 0.000 0.451 209 T N -1.019 113.538 114.554 0.005 0.000 3.072 209 T HA -0.075 4.275 4.350 0.000 0.000 0.266 209 T C 1.098 175.829 174.700 0.051 0.000 1.127 209 T CA 0.419 62.538 62.100 0.032 0.000 1.107 209 T CB 0.025 68.917 68.868 0.041 0.000 0.910 209 T HN 0.060 nan 8.240 nan 0.000 0.513 210 M N 0.997 120.620 119.600 0.038 0.000 2.537 210 M HA -0.138 4.342 4.480 0.000 0.000 0.205 210 M C -0.499 175.895 176.300 0.158 0.000 0.450 210 M CA 0.742 56.084 55.300 0.069 0.000 0.553 210 M CB -2.261 30.402 32.600 0.105 0.000 2.046 210 M HN 0.627 nan 8.290 nan 0.000 0.797 211 E N -0.418 119.844 120.200 0.104 0.000 2.264 211 E HA 0.792 5.142 4.350 0.000 0.000 0.260 211 E C -0.027 176.624 176.600 0.086 0.000 0.961 211 E CA -0.557 55.934 56.400 0.151 0.000 0.834 211 E CB 1.746 31.503 29.700 0.094 0.000 1.230 211 E HN 0.364 nan 8.360 nan 0.000 0.412 212 A N 1.490 124.384 122.820 0.124 0.000 2.323 212 A HA 0.457 4.778 4.320 0.000 0.000 0.305 212 A C -0.904 176.718 177.584 0.064 0.000 1.275 212 A CA -0.548 51.536 52.037 0.077 0.000 0.804 212 A CB 0.504 19.578 19.000 0.124 0.000 1.152 212 A HN 0.271 nan 8.150 nan 0.000 0.487 213 V N 4.157 124.092 119.914 0.036 0.000 2.394 213 V HA 0.451 4.571 4.120 0.000 0.000 0.282 213 V C -0.257 175.845 176.094 0.014 0.000 1.031 213 V CA -0.204 62.111 62.300 0.025 0.000 0.881 213 V CB 1.162 32.996 31.823 0.018 0.000 0.982 213 V HN 0.744 nan 8.190 nan 0.000 0.451 214 L N 4.947 126.175 121.223 0.009 0.000 2.356 214 L HA 0.625 4.965 4.340 0.000 0.000 0.277 214 L C -0.210 176.654 176.870 -0.011 0.000 0.996 214 L CA -0.461 54.379 54.840 -0.001 0.000 0.822 214 L CB 2.097 44.154 42.059 -0.003 0.000 1.256 214 L HN 0.571 nan 8.230 nan 0.000 0.413 215 E N 2.768 122.957 120.200 -0.018 0.000 2.171 215 E HA 0.183 4.533 4.350 0.000 0.000 0.271 215 E C -1.066 175.501 176.600 -0.056 0.000 0.916 215 E CA -0.693 55.689 56.400 -0.030 0.000 0.774 215 E CB 1.445 31.132 29.700 -0.021 0.000 1.128 215 E HN 0.490 nan 8.360 nan 0.000 0.403 216 D N 1.568 121.920 120.400 -0.080 0.000 2.812 216 D HA -0.187 4.453 4.640 0.000 0.000 0.237 216 D C -1.154 175.019 176.300 -0.213 0.000 1.162 216 D CA 0.862 54.777 54.000 -0.141 0.000 0.740 216 D CB -0.527 40.202 40.800 -0.118 0.000 1.000 216 D HN 0.474 nan 8.370 nan 0.000 0.416 217 A N 0.649 123.346 122.820 -0.204 0.000 2.350 217 A HA 0.773 5.093 4.320 0.000 0.000 0.318 217 A C -0.219 177.193 177.584 -0.286 0.000 1.132 217 A CA -0.644 51.271 52.037 -0.203 0.000 0.811 217 A CB 0.990 19.961 19.000 -0.048 0.000 1.313 217 A HN 0.092 nan 8.150 nan 0.000 0.454 218 F N -0.273 119.676 119.950 -0.001 0.000 2.371 218 F HA 0.512 5.039 4.527 0.000 0.000 0.329 218 F C 0.470 176.270 175.800 0.001 0.000 1.107 218 F CA -0.029 57.971 58.000 -0.000 0.000 1.137 218 F CB 1.144 40.143 39.000 -0.002 0.000 1.214 218 F HN 0.233 nan 8.300 nan 0.000 0.536 219 I N 4.100 124.777 120.570 0.178 0.000 2.621 219 I HA 0.132 4.302 4.170 0.000 0.000 0.276 219 I C -0.877 175.294 176.117 0.090 0.000 1.118 219 I CA -0.741 60.621 61.300 0.104 0.000 1.159 219 I CB 0.944 38.983 38.000 0.064 0.000 1.357 219 I HN 0.306 nan 8.210 nan 0.000 0.513 220 L N 7.562 128.836 121.223 0.086 0.000 2.704 220 L HA 0.204 4.544 4.340 0.000 0.000 0.279 220 L C -0.083 176.810 176.870 0.039 0.000 1.147 220 L CA 0.710 55.584 54.840 0.057 0.000 0.994 220 L CB -0.408 41.676 42.059 0.041 0.000 1.332 220 L HN 0.354 nan 8.230 nan 0.000 0.471 221 I N 6.358 126.946 120.570 0.029 0.000 2.278 221 I HA 0.181 4.351 4.170 0.000 0.000 0.296 221 I C 0.098 176.223 176.117 0.015 0.000 1.121 221 I CA -0.354 60.949 61.300 0.005 0.000 1.267 221 I CB 0.338 38.325 38.000 -0.022 0.000 1.447 221 I HN 0.338 nan 8.210 nan 0.000 0.509 222 V N 5.748 125.672 119.914 0.017 0.000 3.234 222 V HA 0.256 4.376 4.120 0.000 0.000 0.317 222 V C 0.923 177.024 176.094 0.011 0.000 1.081 222 V CA -0.295 62.020 62.300 0.024 0.000 1.037 222 V CB 2.014 33.851 31.823 0.023 0.000 1.148 222 V HN 0.802 nan 8.190 nan 0.000 0.453 223 E N -0.228 119.982 120.200 0.017 0.000 2.665 223 E HA 0.198 4.548 4.350 0.000 0.000 0.225 223 E C 0.535 177.145 176.600 0.016 0.000 0.922 223 E CA -0.171 56.236 56.400 0.011 0.000 1.242 223 E CB 0.659 30.367 29.700 0.012 0.000 1.197 223 E HN 0.624 nan 8.360 nan 0.000 0.581 224 K N 0.740 121.150 120.400 0.017 0.000 2.267 224 K HA 0.303 4.623 4.320 0.000 0.000 0.236 224 K C -0.604 176.008 176.600 0.019 0.000 1.030 224 K CA -0.616 55.681 56.287 0.015 0.000 0.930 224 K CB 1.096 33.599 32.500 0.006 0.000 1.182 224 K HN -0.219 nan 8.250 nan 0.000 0.474 225 K N 1.962 122.374 120.400 0.020 0.000 2.231 225 K HA 0.176 4.496 4.320 0.000 0.000 0.275 225 K C -0.948 175.664 176.600 0.021 0.000 1.105 225 K CA -0.399 55.903 56.287 0.026 0.000 0.931 225 K CB 1.069 33.585 32.500 0.027 0.000 1.296 225 K HN 0.283 nan 8.250 nan 0.000 0.446 226 V N 3.466 123.395 119.914 0.024 0.000 2.400 226 V HA -0.067 4.053 4.120 0.000 0.000 0.263 226 V C 1.189 177.297 176.094 0.024 0.000 1.026 226 V CA 0.539 62.850 62.300 0.018 0.000 1.077 226 V CB 0.089 31.925 31.823 0.022 0.000 1.054 226 V HN 0.809 nan 8.190 nan 0.000 0.477 227 S N 2.266 117.975 115.700 0.015 0.000 2.604 227 S HA 0.162 4.632 4.470 0.000 0.000 0.235 227 S C 0.462 175.067 174.600 0.008 0.000 1.043 227 S CA -0.385 57.825 58.200 0.016 0.000 0.997 227 S CB 0.042 63.251 63.200 0.015 0.000 0.956 227 S HN 0.620 nan 8.310 nan 0.000 0.535 228 N N 0.900 119.600 118.700 0.001 0.000 2.421 228 N HA 0.458 5.198 4.740 0.000 0.000 0.285 228 N C 0.856 176.363 175.510 -0.006 0.000 1.027 228 N CA -0.365 52.682 53.050 -0.005 0.000 0.918 228 N CB 1.681 40.160 38.487 -0.012 0.000 1.152 228 N HN -0.090 nan 8.380 nan 0.000 0.485 229 V N 3.276 123.187 119.914 -0.005 0.000 2.307 229 V HA -0.160 3.960 4.120 0.000 0.000 0.245 229 V C 2.377 178.463 176.094 -0.013 0.000 1.045 229 V CA 1.461 63.757 62.300 -0.006 0.000 1.024 229 V CB -0.671 31.150 31.823 -0.004 0.000 0.651 229 V HN 0.675 nan 8.190 nan 0.000 0.449 230 R N 1.645 122.135 120.500 -0.017 0.000 2.119 230 R HA -0.232 4.108 4.340 0.000 0.000 0.246 230 R C 2.122 178.403 176.300 -0.033 0.000 1.146 230 R CA 2.300 58.386 56.100 -0.023 0.000 0.962 230 R CB -0.661 29.625 30.300 -0.023 0.000 0.863 230 R HN 0.810 nan 8.270 nan 0.000 0.442 231 E N -0.838 119.340 120.200 -0.037 0.000 2.511 231 E HA -0.076 4.274 4.350 0.000 0.000 0.196 231 E C 1.722 178.292 176.600 -0.050 0.000 1.066 231 E CA 0.580 56.948 56.400 -0.054 0.000 0.871 231 E CB -0.086 29.578 29.700 -0.060 0.000 0.863 231 E HN 0.456 nan 8.360 nan 0.000 0.520 232 L N -0.141 121.062 121.223 -0.033 0.000 2.547 232 L HA 0.183 4.524 4.340 0.000 0.000 0.218 232 L C 2.041 178.896 176.870 -0.025 0.000 1.048 232 L CA 0.045 54.869 54.840 -0.026 0.000 0.859 232 L CB 0.114 42.166 42.059 -0.011 0.000 1.128 232 L HN 0.149 nan 8.230 nan 0.000 0.483 233 L N 1.213 122.423 121.223 -0.022 0.000 2.034 233 L HA -0.209 4.131 4.340 0.000 0.000 0.217 233 L C -0.424 176.430 176.870 -0.027 0.000 1.077 233 L CA 1.988 56.815 54.840 -0.021 0.000 0.769 233 L CB -1.883 40.165 42.059 -0.018 0.000 0.890 233 L HN 0.288 nan 8.230 nan 0.000 0.435 234 P HA -0.237 nan 4.420 nan 0.000 0.213 234 P C 1.717 178.993 177.300 -0.041 0.000 1.176 234 P CA 1.949 65.028 63.100 -0.035 0.000 0.919 234 P CB -0.090 31.586 31.700 -0.039 0.000 0.791 235 I N -1.481 119.063 120.570 -0.043 0.000 2.394 235 I HA -0.187 3.984 4.170 0.000 0.000 0.251 235 I C 2.592 178.672 176.117 -0.063 0.000 1.136 235 I CA 0.700 61.967 61.300 -0.056 0.000 1.425 235 I CB -0.705 37.268 38.000 -0.045 0.000 1.079 235 I HN -0.127 nan 8.210 nan 0.000 0.425 236 L N 0.819 122.017 121.223 -0.042 0.000 2.131 236 L HA -0.197 4.143 4.340 0.000 0.000 0.210 236 L C 2.338 179.187 176.870 -0.035 0.000 1.092 236 L CA 1.819 56.639 54.840 -0.033 0.000 0.759 236 L CB -0.499 41.548 42.059 -0.018 0.000 0.903 236 L HN 0.133 nan 8.230 nan 0.000 0.435 237 E N -0.708 119.470 120.200 -0.037 0.000 2.016 237 E HA -0.199 4.151 4.350 0.000 0.000 0.190 237 E C 2.185 178.756 176.600 -0.047 0.000 0.985 237 E CA 1.379 57.760 56.400 -0.033 0.000 0.802 237 E CB -0.162 29.520 29.700 -0.029 0.000 0.762 237 E HN 0.541 nan 8.360 nan 0.000 0.448 238 Q N -0.355 119.404 119.800 -0.067 0.000 2.077 238 Q HA -0.174 4.166 4.340 0.000 0.000 0.206 238 Q C 2.247 178.169 176.000 -0.131 0.000 0.989 238 Q CA 1.907 57.653 55.803 -0.096 0.000 0.853 238 Q CB -0.262 28.404 28.738 -0.120 0.000 0.907 238 Q HN 0.190 nan 8.270 nan 0.000 0.418 239 V N 1.003 120.820 119.914 -0.161 0.000 2.427 239 V HA -0.253 3.867 4.120 0.000 0.000 0.248 239 V C 2.297 178.367 176.094 -0.039 0.000 1.051 239 V CA 1.564 63.760 62.300 -0.173 0.000 1.048 239 V CB -1.068 30.669 31.823 -0.144 0.000 0.666 239 V HN 0.408 nan 8.190 nan 0.000 0.456 240 A N -0.414 122.390 122.820 -0.027 0.000 1.908 240 A HA -0.302 4.018 4.320 0.000 0.000 0.218 240 A C 2.135 179.724 177.584 0.008 0.000 1.181 240 A CA 1.950 53.988 52.037 0.000 0.000 0.627 240 A CB -0.489 18.508 19.000 -0.005 0.000 0.818 240 A HN 0.628 nan 8.150 nan 0.000 0.445 241 Q N -0.901 118.896 119.800 -0.005 0.000 2.472 241 Q HA -0.035 4.306 4.340 0.000 0.000 0.208 241 Q C 1.431 177.443 176.000 0.021 0.000 0.958 241 Q CA 1.165 56.970 55.803 0.004 0.000 0.932 241 Q CB -0.150 28.584 28.738 -0.007 0.000 1.007 241 Q HN 0.662 nan 8.270 nan 0.000 0.508 242 T N -0.859 113.716 114.554 0.035 0.000 3.043 242 T HA 0.028 4.378 4.350 0.000 0.000 0.263 242 T C 1.394 176.158 174.700 0.106 0.000 1.094 242 T CA 0.869 63.024 62.100 0.093 0.000 1.127 242 T CB 0.066 69.042 68.868 0.180 0.000 0.905 242 T HN 0.595 nan 8.240 nan 0.000 0.490 243 G N 1.666 110.514 108.800 0.080 0.000 2.184 243 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 243 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 243 G C 0.152 175.098 174.900 0.077 0.000 0.975 243 G CA 0.329 45.467 45.100 0.063 0.000 0.642 243 G HN 0.475 nan 8.290 nan 0.000 0.536 244 K N 1.209 121.690 120.400 0.134 0.000 2.095 244 K HA 0.516 4.836 4.320 0.000 0.000 0.252 244 K C -2.093 174.588 176.600 0.136 0.000 0.977 244 K CA -1.654 54.710 56.287 0.127 0.000 0.900 244 K CB 1.681 34.281 32.500 0.167 0.000 1.060 244 K HN 0.099 nan 8.250 nan 0.000 0.449 245 P HA 0.207 nan 4.420 nan 0.000 0.278 245 P C -1.307 176.056 177.300 0.105 0.000 1.258 245 P CA -0.557 62.580 63.100 0.062 0.000 0.811 245 P CB 0.795 32.505 31.700 0.016 0.000 1.063 246 L N 1.617 122.879 121.223 0.065 0.000 2.436 246 L HA 0.540 4.880 4.340 0.000 0.000 0.268 246 L C -1.559 175.314 176.870 0.006 0.000 0.974 246 L CA -0.961 53.927 54.840 0.080 0.000 0.826 246 L CB 1.797 43.902 42.059 0.077 0.000 1.291 246 L HN 0.162 nan 8.230 nan 0.000 0.406 247 L N 6.216 127.457 121.223 0.030 0.000 2.294 247 L HA 0.622 4.962 4.340 0.000 0.000 0.283 247 L C -1.139 175.745 176.870 0.023 0.000 1.015 247 L CA -0.043 54.801 54.840 0.007 0.000 0.831 247 L CB 0.882 42.967 42.059 0.043 0.000 1.217 247 L HN 0.566 nan 8.230 nan 0.000 0.420 248 I N 6.462 127.026 120.570 -0.010 0.000 2.331 248 I HA 0.290 4.460 4.170 0.000 0.000 0.292 248 I C 0.058 176.207 176.117 0.053 0.000 0.998 248 I CA -0.132 61.177 61.300 0.015 0.000 1.267 248 I CB 1.225 39.221 38.000 -0.007 0.000 1.386 248 I HN 0.586 nan 8.210 nan 0.000 0.476 249 I N 6.594 127.200 120.570 0.061 0.000 2.997 249 I HA 0.309 4.479 4.170 0.000 0.000 0.329 249 I C 0.689 176.832 176.117 0.043 0.000 1.367 249 I CA -0.120 61.227 61.300 0.079 0.000 0.902 249 I CB 0.426 38.458 38.000 0.054 0.000 2.104 249 I HN 0.608 nan 8.210 nan 0.000 0.581 250 A N 1.791 124.642 122.820 0.052 0.000 2.249 250 A HA 0.238 4.558 4.320 0.000 0.000 0.281 250 A C 1.415 179.025 177.584 0.042 0.000 1.127 250 A CA -0.225 51.836 52.037 0.039 0.000 0.833 250 A CB 0.395 19.420 19.000 0.042 0.000 1.140 250 A HN 0.687 nan 8.150 nan 0.000 0.502 251 E N -0.915 119.305 120.200 0.032 0.000 2.347 251 E HA 0.025 4.375 4.350 0.000 0.000 0.196 251 E C -0.273 176.359 176.600 0.054 0.000 1.008 251 E CA 0.977 57.397 56.400 0.033 0.000 0.852 251 E CB 0.195 29.912 29.700 0.028 0.000 0.783 251 E HN 0.489 nan 8.360 nan 0.000 0.505 252 D N -0.770 119.666 120.400 0.059 0.000 0.000 252 D HA 0.111 4.751 4.640 0.000 0.000 0.000 252 D C -1.877 174.466 176.300 0.071 0.000 0.000 252 D CA -0.531 53.512 54.000 0.072 0.000 0.000 252 D CB 2.223 43.062 40.800 0.065 0.000 0.000 252 D HN -0.065 nan 8.370 nan 0.000 0.000 253 V N 3.658 123.626 119.914 0.090 0.000 2.409 253 V HA 0.461 4.581 4.120 0.000 0.000 0.290 253 V C 0.206 176.351 176.094 0.085 0.000 1.017 253 V CA -0.516 61.839 62.300 0.091 0.000 0.841 253 V CB 1.443 33.343 31.823 0.128 0.000 1.003 253 V HN 0.538 nan 8.190 nan 0.000 0.426 254 E N 3.316 123.551 120.200 0.059 0.000 2.440 254 E HA 0.824 5.175 4.350 0.000 0.000 0.263 254 E C 0.622 177.240 176.600 0.030 0.000 0.938 254 E CA -0.365 56.061 56.400 0.044 0.000 0.831 254 E CB 1.655 31.377 29.700 0.037 0.000 1.456 254 E HN 0.855 nan 8.360 nan 0.000 0.427 255 G N 1.054 109.865 108.800 0.017 0.000 2.627 255 G HA2 -0.445 3.515 3.960 0.000 0.000 0.312 255 G HA3 -0.445 3.515 3.960 0.000 0.000 0.312 255 G C 0.745 175.649 174.900 0.006 0.000 1.299 255 G CA 0.941 46.046 45.100 0.008 0.000 0.989 255 G HN 0.748 nan 8.290 nan 0.000 0.547 256 E N 0.365 120.568 120.200 0.005 0.000 2.049 256 E HA -0.094 4.256 4.350 0.000 0.000 0.198 256 E C 3.090 179.699 176.600 0.014 0.000 1.007 256 E CA 1.629 58.031 56.400 0.004 0.000 0.809 256 E CB -0.388 29.312 29.700 0.002 0.000 0.749 256 E HN 0.785 nan 8.360 nan 0.000 0.450 257 A N 1.598 124.430 122.820 0.021 0.000 1.870 257 A HA -0.257 4.063 4.320 0.000 0.000 0.219 257 A C 2.250 179.871 177.584 0.062 0.000 1.224 257 A CA 1.883 53.941 52.037 0.035 0.000 0.650 257 A CB -0.938 18.083 19.000 0.035 0.000 0.836 257 A HN 0.259 nan 8.150 nan 0.000 0.454 258 L N -0.538 120.727 121.223 0.070 0.000 2.083 258 L HA -0.074 4.267 4.340 0.000 0.000 0.209 258 L C 2.707 179.618 176.870 0.068 0.000 1.083 258 L CA 2.261 57.166 54.840 0.108 0.000 0.752 258 L CB -0.869 41.238 42.059 0.080 0.000 0.899 258 L HN 0.409 nan 8.230 nan 0.000 0.433 259 A N -1.597 121.232 122.820 0.014 0.000 1.877 259 A HA -0.202 4.118 4.320 0.000 0.000 0.216 259 A C 2.255 179.839 177.584 0.001 0.000 1.186 259 A CA 2.335 54.356 52.037 -0.026 0.000 0.620 259 A CB -1.236 17.744 19.000 -0.033 0.000 0.822 259 A HN 0.493 nan 8.150 nan 0.000 0.443 260 T N 0.769 115.337 114.554 0.023 0.000 2.652 260 T HA -0.148 4.202 4.350 0.000 0.000 0.267 260 T C 1.838 176.577 174.700 0.064 0.000 1.039 260 T CA 1.591 63.710 62.100 0.030 0.000 1.153 260 T CB -0.545 68.339 68.868 0.025 0.000 0.863 260 T HN 0.354 nan 8.240 nan 0.000 0.428 261 L N 0.775 122.061 121.223 0.105 0.000 2.051 261 L HA -0.152 4.188 4.340 0.000 0.000 0.214 261 L C 2.658 179.694 176.870 0.277 0.000 1.076 261 L CA 1.077 56.015 54.840 0.164 0.000 0.758 261 L CB -0.787 41.395 42.059 0.206 0.000 0.890 261 L HN 0.173 nan 8.230 nan 0.000 0.433 262 V N -1.137 118.931 119.914 0.255 0.000 2.379 262 V HA -0.204 3.916 4.120 0.000 0.000 0.245 262 V C 2.371 178.511 176.094 0.077 0.000 1.044 262 V CA 1.313 63.711 62.300 0.164 0.000 1.036 262 V CB -0.111 31.625 31.823 -0.145 0.000 0.664 262 V HN 0.181 nan 8.190 nan 0.000 0.453 263 V N 0.812 120.743 119.914 0.029 0.000 2.261 263 V HA -0.243 3.877 4.120 0.000 0.000 0.246 263 V C 2.297 178.416 176.094 0.040 0.000 1.047 263 V CA 2.203 64.511 62.300 0.014 0.000 1.015 263 V CB -0.850 30.972 31.823 -0.002 0.000 0.642 263 V HN 0.581 nan 8.190 nan 0.000 0.446 264 N N 0.375 119.105 118.700 0.050 0.000 2.289 264 N HA -0.184 4.556 4.740 0.000 0.000 0.184 264 N C 1.845 177.390 175.510 0.059 0.000 1.016 264 N CA 1.433 54.510 53.050 0.045 0.000 0.872 264 N CB -0.240 38.271 38.487 0.039 0.000 0.973 264 N HN 0.487 nan 8.380 nan 0.000 0.433 265 K N 1.771 122.229 120.400 0.097 0.000 2.025 265 K HA 0.026 4.346 4.320 0.000 0.000 0.207 265 K C 1.790 178.448 176.600 0.097 0.000 1.049 265 K CA 1.016 57.373 56.287 0.118 0.000 0.933 265 K CB -0.429 32.212 32.500 0.234 0.000 0.714 265 K HN 0.103 nan 8.250 nan 0.000 0.438 266 L N 0.120 121.402 121.223 0.097 0.000 2.552 266 L HA 0.147 4.487 4.340 0.000 0.000 0.227 266 L C 2.598 179.494 176.870 0.043 0.000 1.146 266 L CA 0.412 55.297 54.840 0.075 0.000 0.858 266 L CB -0.200 41.914 42.059 0.093 0.000 0.969 266 L HN 0.195 nan 8.230 nan 0.000 0.451 267 R N 0.064 120.588 120.500 0.039 0.000 2.105 267 R HA 0.071 4.411 4.340 0.000 0.000 0.214 267 R C 1.376 177.688 176.300 0.020 0.000 1.091 267 R CA 1.001 57.116 56.100 0.025 0.000 1.007 267 R CB 0.300 30.614 30.300 0.023 0.000 0.912 267 R HN 0.295 nan 8.270 nan 0.000 0.450 268 G N -1.094 107.721 108.800 0.025 0.000 2.205 268 G HA2 -0.189 3.772 3.960 0.000 0.000 0.180 268 G HA3 -0.189 3.772 3.960 0.000 0.000 0.180 268 G C 0.724 175.636 174.900 0.020 0.000 1.004 268 G CA 0.378 45.490 45.100 0.020 0.000 0.670 268 G HN 0.356 nan 8.290 nan 0.000 0.496 269 T N -0.132 114.435 114.554 0.022 0.000 2.770 269 T HA 0.300 4.650 4.350 0.000 0.000 0.263 269 T C 0.835 175.548 174.700 0.021 0.000 1.039 269 T CA 1.420 63.531 62.100 0.019 0.000 1.142 269 T CB 0.262 69.141 68.868 0.018 0.000 0.868 269 T HN 0.450 nan 8.240 nan 0.000 0.435 270 L N 1.468 122.706 121.223 0.026 0.000 2.543 270 L HA 0.375 4.715 4.340 0.000 0.000 0.265 270 L C -0.981 175.904 176.870 0.025 0.000 0.945 270 L CA -0.746 54.109 54.840 0.024 0.000 0.869 270 L CB 1.950 44.020 42.059 0.019 0.000 1.294 270 L HN 0.131 nan 8.230 nan 0.000 0.405 271 S N 4.541 120.253 115.700 0.021 0.000 2.400 271 S HA 0.641 5.111 4.470 0.000 0.000 0.295 271 S C -0.330 174.258 174.600 -0.020 0.000 1.113 271 S CA -0.486 57.722 58.200 0.013 0.000 1.064 271 S CB 0.740 63.950 63.200 0.015 0.000 0.990 271 S HN 0.496 nan 8.310 nan 0.000 0.502 272 V N -0.340 119.530 119.914 -0.074 0.000 3.156 272 V HA 1.064 5.184 4.120 0.000 0.000 0.311 272 V C -0.283 175.530 176.094 -0.469 0.000 1.208 272 V CA -0.979 61.204 62.300 -0.195 0.000 1.063 272 V CB 1.111 32.817 31.823 -0.194 0.000 1.098 272 V HN 1.410 nan 8.190 nan 0.000 0.452 273 A N 0.165 122.605 122.820 -0.633 0.000 2.518 273 A HA 0.906 5.226 4.320 0.000 0.000 0.295 273 A C -0.538 176.707 177.584 -0.565 0.000 1.052 273 A CA 0.014 51.472 52.037 -0.965 0.000 0.824 273 A CB 0.934 19.757 19.000 -0.296 0.000 1.325 273 A HN 2.356 nan 8.150 nan 0.000 0.394 274 A N 1.599 124.089 122.820 -0.549 0.000 2.292 274 A HA 0.777 5.097 4.320 0.000 0.000 0.319 274 A C -0.524 177.175 177.584 0.191 0.000 1.206 274 A CA -0.459 51.577 52.037 -0.001 0.000 0.835 274 A CB 0.865 19.962 19.000 0.162 0.000 1.164 274 A HN 1.512 nan 8.150 nan 0.000 0.505 275 V N 3.210 123.220 119.914 0.160 0.000 2.709 275 V HA 0.289 4.409 4.120 0.000 0.000 0.308 275 V C 0.020 176.231 176.094 0.194 0.000 1.062 275 V CA -0.928 61.483 62.300 0.184 0.000 0.901 275 V CB 2.056 33.994 31.823 0.192 0.000 1.003 275 V HN 0.989 nan 8.190 nan 0.000 0.425 276 K N 2.222 122.724 120.400 0.170 0.000 2.276 276 K HA 0.550 4.870 4.320 0.000 0.000 0.259 276 K C 0.316 177.028 176.600 0.187 0.000 1.001 276 K CA -0.093 56.278 56.287 0.141 0.000 0.927 276 K CB 0.719 33.278 32.500 0.099 0.000 0.969 276 K HN 0.844 nan 8.250 nan 0.000 0.490 277 A N 3.892 126.757 122.820 0.075 0.000 2.477 277 A HA 0.188 4.509 4.320 0.000 0.000 0.246 277 A C -1.932 175.621 177.584 -0.052 0.000 1.078 277 A CA -1.118 50.911 52.037 -0.014 0.000 0.770 277 A CB -0.401 18.562 19.000 -0.062 0.000 1.011 277 A HN 0.458 nan 8.150 nan 0.000 0.494 278 P HA 0.308 nan 4.420 nan 0.000 0.270 278 P C 0.778 177.936 177.300 -0.237 0.000 1.223 278 P CA 1.311 64.385 63.100 -0.045 0.000 0.785 278 P CB 0.369 31.982 31.700 -0.145 0.000 0.923 279 G N 0.689 109.286 108.800 -0.339 0.000 2.740 279 G HA2 -0.162 3.799 3.960 0.000 0.000 0.250 279 G HA3 -0.162 3.799 3.960 0.000 0.000 0.250 279 G C -1.170 173.241 174.900 -0.815 0.000 1.358 279 G CA -0.331 44.524 45.100 -0.408 0.000 0.897 279 G HN 0.466 nan 8.290 nan 0.000 0.567 280 F N -0.203 119.786 119.950 0.066 0.000 2.591 280 F HA 0.656 5.184 4.527 0.000 0.000 0.309 280 F C 0.960 176.790 175.800 0.049 0.000 1.098 280 F CA 0.586 58.620 58.000 0.056 0.000 0.937 280 F CB 1.406 40.441 39.000 0.058 0.000 1.250 280 F HN 2.010 nan 8.300 nan 0.000 0.447 281 G N 2.075 110.993 108.800 0.198 0.000 2.539 281 G HA2 -0.278 3.682 3.960 0.000 0.000 0.256 281 G HA3 -0.278 3.682 3.960 0.000 0.000 0.256 281 G C 0.558 175.507 174.900 0.083 0.000 1.233 281 G CA 0.313 45.489 45.100 0.127 0.000 0.936 281 G HN 0.626 nan 8.290 nan 0.000 0.571 282 D N 0.165 120.608 120.400 0.072 0.000 2.158 282 D HA -0.144 4.496 4.640 0.000 0.000 0.197 282 D C 2.352 178.680 176.300 0.046 0.000 0.995 282 D CA 1.662 55.691 54.000 0.049 0.000 0.846 282 D CB -0.157 40.671 40.800 0.047 0.000 0.941 282 D HN 0.360 nan 8.370 nan 0.000 0.456 283 R N 1.417 121.959 120.500 0.070 0.000 2.139 283 R HA -0.142 4.198 4.340 0.000 0.000 0.243 283 R C 2.120 178.439 176.300 0.031 0.000 1.145 283 R CA 1.397 57.536 56.100 0.066 0.000 0.976 283 R CB -0.398 29.972 30.300 0.117 0.000 0.866 283 R HN 0.133 nan 8.270 nan 0.000 0.449 284 R N 0.150 120.661 120.500 0.019 0.000 2.061 284 R HA -0.072 4.268 4.340 0.000 0.000 0.230 284 R C 2.157 178.432 176.300 -0.042 0.000 1.140 284 R CA 1.949 58.029 56.100 -0.033 0.000 0.940 284 R CB -0.317 29.958 30.300 -0.041 0.000 0.839 284 R HN 0.170 nan 8.270 nan 0.000 0.429 285 K N 0.053 120.439 120.400 -0.023 0.000 2.103 285 K HA -0.228 4.092 4.320 0.000 0.000 0.207 285 K C 1.887 178.461 176.600 -0.043 0.000 1.048 285 K CA 1.931 58.199 56.287 -0.032 0.000 0.930 285 K CB -0.030 32.462 32.500 -0.014 0.000 0.716 285 K HN 0.074 nan 8.250 nan 0.000 0.444 286 E N 0.473 120.656 120.200 -0.027 0.000 2.110 286 E HA -0.137 4.213 4.350 0.000 0.000 0.193 286 E C 1.774 178.342 176.600 -0.053 0.000 0.988 286 E CA 1.535 57.916 56.400 -0.031 0.000 0.804 286 E CB 0.018 29.714 29.700 -0.007 0.000 0.745 286 E HN 0.359 nan 8.360 nan 0.000 0.458 287 M N -0.750 118.821 119.600 -0.049 0.000 2.288 287 M HA -0.003 4.477 4.480 0.000 0.000 0.266 287 M C 1.965 178.160 176.300 -0.174 0.000 1.072 287 M CA 0.645 55.910 55.300 -0.059 0.000 1.132 287 M CB -0.005 32.602 32.600 0.012 0.000 1.386 287 M HN 0.113 nan 8.290 nan 0.000 0.432 288 L N 0.122 121.251 121.223 -0.156 0.000 2.191 288 L HA -0.205 4.135 4.340 0.000 0.000 0.212 288 L C 2.283 179.047 176.870 -0.176 0.000 1.103 288 L CA 1.239 55.972 54.840 -0.179 0.000 0.769 288 L CB -0.408 41.578 42.059 -0.121 0.000 0.908 288 L HN 0.294 nan 8.230 nan 0.000 0.438 289 K N -0.458 119.850 120.400 -0.152 0.000 2.076 289 K HA -0.114 4.206 4.320 0.000 0.000 0.204 289 K C 1.624 178.101 176.600 -0.205 0.000 1.051 289 K CA 0.994 57.197 56.287 -0.141 0.000 0.949 289 K CB -0.097 32.344 32.500 -0.099 0.000 0.726 289 K HN 0.266 nan 8.250 nan 0.000 0.443 290 D N 1.211 121.441 120.400 -0.284 0.000 2.182 290 D HA -0.159 4.481 4.640 0.000 0.000 0.201 290 D C 1.894 177.845 176.300 -0.583 0.000 0.986 290 D CA 1.141 54.873 54.000 -0.447 0.000 0.847 290 D CB -0.002 40.418 40.800 -0.633 0.000 0.942 290 D HN 0.221 nan 8.370 nan 0.000 0.467 291 I N 1.205 121.453 120.570 -0.536 0.000 2.193 291 I HA -0.195 3.975 4.170 0.000 0.000 0.240 291 I C 2.695 178.686 176.117 -0.210 0.000 1.084 291 I CA 0.755 61.822 61.300 -0.388 0.000 1.365 291 I CB -0.332 37.491 38.000 -0.294 0.000 1.064 291 I HN -0.111 nan 8.210 nan 0.000 0.410 292 A N 1.050 123.769 122.820 -0.168 0.000 1.948 292 A HA -0.256 4.064 4.320 0.000 0.000 0.220 292 A C 2.529 180.055 177.584 -0.096 0.000 1.177 292 A CA 2.205 54.180 52.037 -0.103 0.000 0.636 292 A CB -0.899 18.048 19.000 -0.088 0.000 0.815 292 A HN 0.473 nan 8.150 nan 0.000 0.449 293 A N -0.591 122.154 122.820 -0.125 0.000 1.865 293 A HA -0.047 4.273 4.320 0.000 0.000 0.217 293 A C 2.159 179.694 177.584 -0.083 0.000 1.191 293 A CA 2.043 54.020 52.037 -0.101 0.000 0.623 293 A CB -1.026 17.904 19.000 -0.117 0.000 0.826 293 A HN 0.598 nan 8.150 nan 0.000 0.444 294 V N -0.282 119.568 119.914 -0.106 0.000 2.809 294 V HA -0.116 4.004 4.120 0.000 0.000 0.256 294 V C 2.358 178.430 176.094 -0.037 0.000 1.080 294 V CA 2.062 64.326 62.300 -0.060 0.000 1.102 294 V CB -1.075 30.715 31.823 -0.054 0.000 0.705 294 V HN 0.604 nan 8.190 nan 0.000 0.475 295 T N -0.390 114.136 114.554 -0.047 0.000 2.976 295 T HA 0.284 4.634 4.350 0.000 0.000 0.257 295 T C 1.526 176.218 174.700 -0.014 0.000 1.051 295 T CA 1.058 63.145 62.100 -0.023 0.000 1.141 295 T CB 0.186 69.043 68.868 -0.018 0.000 0.881 295 T HN 0.771 nan 8.240 nan 0.000 0.461 296 G N 1.116 109.904 108.800 -0.021 0.000 2.164 296 G HA2 0.065 4.025 3.960 0.000 0.000 0.212 296 G HA3 0.065 4.025 3.960 0.000 0.000 0.212 296 G C 0.196 175.097 174.900 0.002 0.000 1.031 296 G CA -0.288 44.806 45.100 -0.010 0.000 0.730 296 G HN 0.866 nan 8.290 nan 0.000 0.501 297 G N -1.599 107.196 108.800 -0.008 0.000 3.108 297 G HA2 0.900 4.860 3.960 0.000 0.000 0.268 297 G HA3 0.900 4.860 3.960 0.000 0.000 0.268 297 G C -0.596 174.290 174.900 -0.025 0.000 1.361 297 G CA 0.187 45.287 45.100 0.001 0.000 1.047 297 G HN 0.813 nan 8.290 nan 0.000 0.540 298 T N -0.323 114.217 114.554 -0.023 0.000 2.912 298 T HA 0.382 4.732 4.350 0.000 0.000 0.299 298 T C -0.403 174.283 174.700 -0.023 0.000 1.052 298 T CA -0.394 61.682 62.100 -0.040 0.000 0.996 298 T CB 1.905 70.732 68.868 -0.068 0.000 1.070 298 T HN 0.392 nan 8.240 nan 0.000 0.465 299 V N 3.741 123.637 119.914 -0.030 0.000 2.400 299 V HA 0.081 4.201 4.120 0.000 0.000 0.263 299 V C 0.875 176.986 176.094 0.029 0.000 1.026 299 V CA 0.026 62.319 62.300 -0.011 0.000 1.077 299 V CB -0.850 30.957 31.823 -0.028 0.000 1.054 299 V HN 0.782 nan 8.190 nan 0.000 0.477 300 I N 5.389 126.005 120.570 0.077 0.000 2.710 300 I HA -0.003 4.167 4.170 0.000 0.000 0.307 300 I C 0.998 177.202 176.117 0.145 0.000 1.175 300 I CA 0.382 61.795 61.300 0.189 0.000 2.125 300 I CB -0.418 37.706 38.000 0.208 0.000 1.576 300 I HN 0.723 nan 8.210 nan 0.000 0.995 301 S N 2.750 118.520 115.700 0.117 0.000 2.499 301 S HA 0.256 4.726 4.470 0.000 0.000 0.279 301 S C 1.007 175.667 174.600 0.100 0.000 1.219 301 S CA -0.866 57.381 58.200 0.079 0.000 1.062 301 S CB 1.783 65.009 63.200 0.043 0.000 0.978 301 S HN 0.364 nan 8.310 nan 0.000 0.489 302 E N 2.645 122.882 120.200 0.063 0.000 2.268 302 E HA -0.125 4.225 4.350 0.000 0.000 0.195 302 E C 1.438 178.068 176.600 0.051 0.000 0.995 302 E CA 0.877 57.307 56.400 0.050 0.000 0.836 302 E CB -0.185 29.527 29.700 0.019 0.000 0.763 302 E HN 0.849 nan 8.360 nan 0.000 0.491 303 E N 0.992 121.219 120.200 0.044 0.000 2.021 303 E HA -0.132 4.219 4.350 0.000 0.000 0.200 303 E C 1.514 178.138 176.600 0.040 0.000 1.015 303 E CA 0.812 57.233 56.400 0.034 0.000 0.824 303 E CB -0.220 29.495 29.700 0.026 0.000 0.762 303 E HN 0.218 nan 8.360 nan 0.000 0.454 304 L N 1.362 122.613 121.223 0.046 0.000 2.855 304 L HA 0.104 4.444 4.340 0.000 0.000 0.257 304 L C 0.581 177.495 176.870 0.075 0.000 1.206 304 L CA -0.153 54.712 54.840 0.042 0.000 1.042 304 L CB -1.506 40.567 42.059 0.022 0.000 1.321 304 L HN 0.207 nan 8.230 nan 0.000 0.417 305 G N 1.358 110.208 108.800 0.083 0.000 2.329 305 G HA2 -0.299 3.661 3.960 0.000 0.000 0.204 305 G HA3 -0.299 3.661 3.960 0.000 0.000 0.204 305 G C -0.778 174.249 174.900 0.213 0.000 0.435 305 G CA -0.148 45.014 45.100 0.103 0.000 0.977 305 G HN 0.333 nan 8.290 nan 0.000 0.366 306 F N 2.345 122.291 119.950 -0.007 0.000 2.925 306 F HA 0.438 4.965 4.527 0.000 0.000 0.347 306 F C -0.174 175.621 175.800 -0.008 0.000 1.187 306 F CA -1.307 56.688 58.000 -0.009 0.000 1.189 306 F CB 0.846 39.840 39.000 -0.011 0.000 1.479 306 F HN 0.425 nan 8.300 nan 0.000 0.645 307 K N 5.545 125.540 120.400 -0.675 0.000 2.258 307 K HA 0.358 4.678 4.320 0.000 0.000 0.264 307 K C 0.956 177.039 176.600 -0.863 0.000 1.007 307 K CA -0.475 55.464 56.287 -0.581 0.000 0.941 307 K CB 1.121 33.418 32.500 -0.338 0.000 0.966 307 K HN 0.736 nan 8.250 nan 0.000 0.480 308 L N 2.075 123.035 121.223 -0.439 0.000 2.044 308 L HA -0.194 4.146 4.340 0.000 0.000 0.205 308 L C 2.463 179.190 176.870 -0.239 0.000 1.075 308 L CA 1.089 55.748 54.840 -0.301 0.000 0.747 308 L CB -0.366 41.607 42.059 -0.143 0.000 0.903 308 L HN 0.761 nan 8.230 nan 0.000 0.435 309 E N -0.017 120.065 120.200 -0.196 0.000 2.171 309 E HA -0.249 4.101 4.350 0.000 0.000 0.197 309 E C 0.693 177.224 176.600 -0.116 0.000 0.997 309 E CA 1.304 57.629 56.400 -0.126 0.000 0.810 309 E CB -0.781 28.859 29.700 -0.101 0.000 0.738 309 E HN 0.517 nan 8.360 nan 0.000 0.467 310 N N 1.442 120.023 118.700 -0.199 0.000 2.375 310 N HA 0.193 4.933 4.740 0.000 0.000 0.220 310 N C -0.405 175.178 175.510 0.122 0.000 1.170 310 N CA 0.531 53.535 53.050 -0.078 0.000 0.833 310 N CB 0.521 38.953 38.487 -0.091 0.000 1.069 310 N HN 0.224 nan 8.380 nan 0.000 0.479 311 A N 0.255 123.121 122.820 0.077 0.000 2.274 311 A HA 0.481 4.801 4.320 0.000 0.000 0.309 311 A C 0.457 178.109 177.584 0.113 0.000 1.226 311 A CA -0.389 51.798 52.037 0.250 0.000 0.853 311 A CB 0.590 19.696 19.000 0.178 0.000 1.146 311 A HN 0.067 nan 8.150 nan 0.000 0.518 312 T N 2.444 117.063 114.554 0.108 0.000 2.910 312 T HA 0.206 4.556 4.350 0.000 0.000 0.293 312 T C 0.970 175.652 174.700 -0.030 0.000 1.015 312 T CA -0.190 61.924 62.100 0.022 0.000 1.094 312 T CB 0.718 69.594 68.868 0.013 0.000 0.968 312 T HN 0.574 nan 8.240 nan 0.000 0.521 313 L N 3.382 124.553 121.223 -0.088 0.000 2.869 313 L HA 0.115 4.455 4.340 0.000 0.000 0.259 313 L C 1.383 178.168 176.870 -0.141 0.000 1.162 313 L CA 0.787 55.509 54.840 -0.198 0.000 0.975 313 L CB -1.300 40.603 42.059 -0.260 0.000 1.217 313 L HN 0.773 nan 8.230 nan 0.000 0.418 314 S N -3.420 112.251 115.700 -0.049 0.000 2.684 314 S HA 0.129 4.599 4.470 0.000 0.000 0.268 314 S C 1.354 175.961 174.600 0.012 0.000 1.075 314 S CA -0.192 58.010 58.200 0.003 0.000 1.184 314 S CB -0.270 62.929 63.200 -0.001 0.000 1.129 314 S HN 0.365 nan 8.310 nan 0.000 0.630 315 M N 2.464 122.065 119.600 0.001 0.000 2.492 315 M HA 0.298 4.779 4.480 0.000 0.000 0.262 315 M C 0.639 176.952 176.300 0.021 0.000 1.090 315 M CA 0.547 55.843 55.300 -0.006 0.000 1.110 315 M CB -0.334 32.263 32.600 -0.004 0.000 1.407 315 M HN 0.425 nan 8.290 nan 0.000 0.470 316 L N -0.225 121.026 121.223 0.047 0.000 2.260 316 L HA 0.720 5.060 4.340 0.000 0.000 0.289 316 L C 0.290 177.247 176.870 0.144 0.000 1.057 316 L CA -0.827 54.065 54.840 0.086 0.000 0.811 316 L CB 0.340 42.455 42.059 0.093 0.000 1.184 316 L HN 0.022 nan 8.230 nan 0.000 0.429 317 G N 4.140 112.996 108.800 0.092 0.000 2.631 317 G HA2 0.498 4.458 3.960 0.000 0.000 0.271 317 G HA3 0.498 4.458 3.960 0.000 0.000 0.271 317 G C -0.372 174.581 174.900 0.089 0.000 1.302 317 G CA -0.693 44.453 45.100 0.076 0.000 1.002 317 G HN 1.046 nan 8.290 nan 0.000 0.519 318 R N -2.500 118.006 120.500 0.009 0.000 2.716 318 R HA 0.734 5.074 4.340 0.000 0.000 0.271 318 R C -1.294 174.961 176.300 -0.074 0.000 1.028 318 R CA -0.734 55.319 56.100 -0.078 0.000 0.883 318 R CB 1.179 31.316 30.300 -0.273 0.000 1.250 318 R HN 1.125 nan 8.270 nan 0.000 0.465 319 A N 0.496 123.261 122.820 -0.091 0.000 2.594 319 A HA 0.387 4.707 4.320 0.000 0.000 0.291 319 A C 0.044 177.586 177.584 -0.070 0.000 1.105 319 A CA -0.804 51.200 52.037 -0.056 0.000 0.694 319 A CB 1.837 20.829 19.000 -0.014 0.000 1.291 319 A HN 0.901 nan 8.150 nan 0.000 0.410 320 E N -0.164 120.008 120.200 -0.046 0.000 2.153 320 E HA -0.090 4.260 4.350 0.000 0.000 0.194 320 E C 0.640 177.219 176.600 -0.035 0.000 0.988 320 E CA 1.023 57.397 56.400 -0.044 0.000 0.811 320 E CB 0.192 29.876 29.700 -0.027 0.000 0.746 320 E HN 0.429 nan 8.360 nan 0.000 0.466 321 R N -0.063 120.424 120.500 -0.021 0.000 2.561 321 R HA 0.323 4.663 4.340 0.000 0.000 0.266 321 R C -2.084 174.219 176.300 0.004 0.000 1.091 321 R CA -0.306 55.788 56.100 -0.011 0.000 0.927 321 R CB 1.959 32.256 30.300 -0.006 0.000 1.240 321 R HN -0.134 nan 8.270 nan 0.000 0.449 322 V N 4.421 124.341 119.914 0.009 0.000 2.444 322 V HA 0.498 4.619 4.120 0.000 0.000 0.294 322 V C -0.532 175.577 176.094 0.025 0.000 1.022 322 V CA -0.696 61.619 62.300 0.026 0.000 0.850 322 V CB 1.748 33.592 31.823 0.034 0.000 0.992 322 V HN 0.662 nan 8.190 nan 0.000 0.426 323 R N 5.757 126.271 120.500 0.024 0.000 2.310 323 R HA 0.702 5.042 4.340 0.000 0.000 0.324 323 R C -1.372 174.941 176.300 0.021 0.000 0.955 323 R CA -0.443 55.672 56.100 0.024 0.000 0.830 323 R CB 1.012 31.320 30.300 0.012 0.000 1.154 323 R HN 0.697 nan 8.270 nan 0.000 0.458 324 I N 3.510 124.119 120.570 0.065 0.000 2.406 324 I HA 0.316 4.486 4.170 0.000 0.000 0.290 324 I C -0.094 176.122 176.117 0.164 0.000 0.999 324 I CA -0.698 60.657 61.300 0.090 0.000 1.124 324 I CB 2.267 40.373 38.000 0.176 0.000 1.289 324 I HN 0.573 nan 8.210 nan 0.000 0.441 325 T N 3.924 118.479 114.554 0.001 0.000 2.950 325 T HA 0.202 4.552 4.350 0.000 0.000 0.288 325 T C 0.923 175.320 174.700 -0.506 0.000 1.035 325 T CA -0.664 61.397 62.100 -0.066 0.000 1.028 325 T CB 2.151 70.969 68.868 -0.084 0.000 1.109 325 T HN 0.605 nan 8.240 nan 0.000 0.514 326 K N 0.411 120.374 120.400 -0.728 0.000 2.360 326 K HA -0.086 4.234 4.320 0.000 0.000 0.201 326 K C 0.386 176.700 176.600 -0.477 0.000 1.046 326 K CA 1.436 57.107 56.287 -1.026 0.000 0.945 326 K CB 0.190 32.370 32.500 -0.534 0.000 0.750 326 K HN 0.432 nan 8.250 nan 0.000 0.464 327 D N -0.628 119.588 120.400 -0.306 0.000 2.498 327 D HA 0.038 4.678 4.640 0.000 0.000 0.223 327 D C -0.355 175.823 176.300 -0.202 0.000 1.125 327 D CA 0.151 54.032 54.000 -0.198 0.000 0.835 327 D CB 0.923 41.648 40.800 -0.124 0.000 1.086 327 D HN 0.230 nan 8.370 nan 0.000 0.510 328 E N 0.354 120.412 120.200 -0.236 0.000 2.352 328 E HA 0.310 4.661 4.350 0.000 0.000 0.280 328 E C -1.470 174.948 176.600 -0.303 0.000 0.930 328 E CA -0.348 55.893 56.400 -0.266 0.000 0.765 328 E CB 2.020 31.612 29.700 -0.180 0.000 1.219 328 E HN -0.279 nan 8.360 nan 0.000 0.434 329 T N 2.435 116.691 114.554 -0.497 0.000 2.797 329 T HA 0.512 4.862 4.350 0.000 0.000 0.279 329 T C -0.951 173.601 174.700 -0.247 0.000 0.991 329 T CA -0.453 61.391 62.100 -0.426 0.000 0.979 329 T CB 1.571 70.007 68.868 -0.721 0.000 0.943 329 T HN 0.373 nan 8.240 nan 0.000 0.444 330 T N 3.360 117.871 114.554 -0.072 0.000 2.848 330 T HA 0.588 4.938 4.350 0.000 0.000 0.285 330 T C -0.353 174.384 174.700 0.062 0.000 0.995 330 T CA -0.565 61.536 62.100 0.003 0.000 0.970 330 T CB 0.908 69.763 68.868 -0.022 0.000 0.976 330 T HN 0.442 nan 8.240 nan 0.000 0.441 331 I N 2.985 123.620 120.570 0.108 0.000 2.405 331 I HA 0.383 4.553 4.170 0.000 0.000 0.280 331 I C -0.578 175.582 176.117 0.072 0.000 1.027 331 I CA -0.900 60.462 61.300 0.104 0.000 1.161 331 I CB 1.379 39.472 38.000 0.154 0.000 1.300 331 I HN 0.273 nan 8.210 nan 0.000 0.463 332 V N 5.040 124.977 119.914 0.038 0.000 2.427 332 V HA 0.638 4.758 4.120 0.000 0.000 0.286 332 V C 0.823 176.924 176.094 0.013 0.000 1.034 332 V CA -0.161 62.152 62.300 0.021 0.000 0.893 332 V CB 1.308 33.133 31.823 0.004 0.000 0.982 332 V HN 1.021 nan 8.190 nan 0.000 0.452 333 G N 3.643 112.452 108.800 0.014 0.000 2.325 333 G HA2 -0.095 3.865 3.960 0.000 0.000 0.248 333 G HA3 -0.095 3.865 3.960 0.000 0.000 0.248 333 G C 0.372 175.274 174.900 0.004 0.000 1.108 333 G CA -0.356 44.747 45.100 0.005 0.000 0.881 333 G HN 1.368 nan 8.290 nan 0.000 0.494 334 G N -0.348 108.463 108.800 0.017 0.000 2.340 334 G HA2 0.436 4.396 3.960 0.000 0.000 0.245 334 G HA3 0.436 4.396 3.960 0.000 0.000 0.245 334 G C 0.611 175.511 174.900 0.001 0.000 1.294 334 G CA -0.176 44.931 45.100 0.012 0.000 0.896 334 G HN 0.476 nan 8.290 nan 0.000 0.522 335 K N 2.286 122.680 120.400 -0.010 0.000 2.576 335 K HA 0.181 4.501 4.320 0.000 0.000 0.209 335 K C 1.345 177.939 176.600 -0.010 0.000 1.049 335 K CA -0.252 56.028 56.287 -0.013 0.000 1.140 335 K CB 0.914 33.399 32.500 -0.025 0.000 0.871 335 K HN 0.544 nan 8.250 nan 0.000 0.479 336 G N 1.089 109.882 108.800 -0.012 0.000 2.599 336 G HA2 0.080 4.040 3.960 0.000 0.000 0.264 336 G HA3 0.080 4.040 3.960 0.000 0.000 0.264 336 G C -0.570 174.322 174.900 -0.013 0.000 1.200 336 G CA -0.597 44.493 45.100 -0.016 0.000 0.896 336 G HN 0.140 nan 8.290 nan 0.000 0.536 337 K N 0.577 120.968 120.400 -0.015 0.000 2.412 337 K HA 0.033 4.353 4.320 0.000 0.000 0.284 337 K C 1.294 177.886 176.600 -0.013 0.000 1.046 337 K CA -0.179 56.100 56.287 -0.013 0.000 0.999 337 K CB 1.403 33.894 32.500 -0.015 0.000 0.941 337 K HN 0.622 nan 8.250 nan 0.000 0.474 338 K N 3.456 123.852 120.400 -0.007 0.000 2.366 338 K HA -0.257 4.063 4.320 0.000 0.000 0.202 338 K C 0.540 177.135 176.600 -0.008 0.000 1.045 338 K CA 1.665 57.949 56.287 -0.005 0.000 0.934 338 K CB 0.218 32.717 32.500 -0.001 0.000 0.746 338 K HN 0.562 nan 8.250 nan 0.000 0.470 339 E N 0.449 120.642 120.200 -0.011 0.000 2.021 339 E HA -0.132 4.218 4.350 0.000 0.000 0.189 339 E C 1.720 178.309 176.600 -0.018 0.000 0.980 339 E CA 1.068 57.460 56.400 -0.013 0.000 0.803 339 E CB -0.078 29.614 29.700 -0.014 0.000 0.766 339 E HN 0.337 nan 8.360 nan 0.000 0.449 340 D N 1.122 121.509 120.400 -0.023 0.000 2.172 340 D HA -0.195 4.445 4.640 0.000 0.000 0.196 340 D C 2.064 178.342 176.300 -0.035 0.000 0.999 340 D CA 1.077 55.058 54.000 -0.032 0.000 0.856 340 D CB -0.202 40.575 40.800 -0.038 0.000 0.934 340 D HN 0.195 nan 8.370 nan 0.000 0.453 341 I N 1.153 121.705 120.570 -0.030 0.000 2.113 341 I HA -0.239 3.931 4.170 0.000 0.000 0.238 341 I C 2.251 178.357 176.117 -0.017 0.000 1.070 341 I CA 1.201 62.485 61.300 -0.027 0.000 1.332 341 I CB -0.263 37.729 38.000 -0.013 0.000 1.044 341 I HN -0.076 nan 8.210 nan 0.000 0.402 342 E N 0.809 121.003 120.200 -0.010 0.000 2.333 342 E HA -0.191 4.159 4.350 0.000 0.000 0.198 342 E C 2.155 178.749 176.600 -0.010 0.000 1.007 342 E CA 0.930 57.326 56.400 -0.006 0.000 0.845 342 E CB -0.129 29.568 29.700 -0.005 0.000 0.766 342 E HN 0.525 nan 8.360 nan 0.000 0.507 343 A N 1.515 124.325 122.820 -0.017 0.000 1.873 343 A HA -0.159 4.161 4.320 0.000 0.000 0.215 343 A C 2.017 179.589 177.584 -0.020 0.000 1.186 343 A CA 0.979 53.004 52.037 -0.019 0.000 0.616 343 A CB -0.090 18.895 19.000 -0.025 0.000 0.823 343 A HN 0.017 nan 8.150 nan 0.000 0.442 344 R N 0.138 120.622 120.500 -0.026 0.000 2.066 344 R HA 0.020 4.360 4.340 0.000 0.000 0.232 344 R C 2.011 178.304 176.300 -0.011 0.000 1.131 344 R CA 1.351 57.434 56.100 -0.027 0.000 0.955 344 R CB -1.340 28.933 30.300 -0.046 0.000 0.851 344 R HN 0.637 nan 8.270 nan 0.000 0.432 345 I N 1.815 122.383 120.570 -0.004 0.000 2.143 345 I HA -0.368 3.802 4.170 0.000 0.000 0.245 345 I C 1.857 177.976 176.117 0.003 0.000 1.068 345 I CA 1.582 62.886 61.300 0.007 0.000 1.326 345 I CB -0.463 37.542 38.000 0.010 0.000 1.028 345 I HN 0.198 nan 8.210 nan 0.000 0.412 346 N N 0.957 119.656 118.700 -0.002 0.000 2.173 346 N HA -0.071 4.669 4.740 0.000 0.000 0.184 346 N C 1.959 177.467 175.510 -0.003 0.000 1.025 346 N CA 1.573 54.622 53.050 -0.002 0.000 0.852 346 N CB -0.646 37.838 38.487 -0.004 0.000 0.998 346 N HN 0.413 nan 8.380 nan 0.000 0.427 347 G N 1.244 110.040 108.800 -0.007 0.000 2.501 347 G HA2 -0.167 3.794 3.960 0.000 0.000 0.220 347 G HA3 -0.167 3.794 3.960 0.000 0.000 0.220 347 G C 1.538 176.435 174.900 -0.004 0.000 1.114 347 G CA 0.120 45.215 45.100 -0.007 0.000 0.757 347 G HN 0.278 nan 8.290 nan 0.000 0.559 348 I N -0.617 119.952 120.570 -0.002 0.000 2.480 348 I HA 0.039 4.209 4.170 0.000 0.000 0.251 348 I C 2.581 178.699 176.117 0.002 0.000 1.124 348 I CA 0.688 61.989 61.300 0.001 0.000 1.444 348 I CB 0.078 38.082 38.000 0.007 0.000 1.098 348 I HN 0.084 nan 8.210 nan 0.000 0.428 349 K N 0.618 121.019 120.400 0.002 0.000 2.097 349 K HA -0.143 4.177 4.320 0.000 0.000 0.205 349 K C 2.013 178.613 176.600 0.001 0.000 1.050 349 K CA 1.112 57.399 56.287 0.002 0.000 0.938 349 K CB -0.030 32.471 32.500 0.002 0.000 0.718 349 K HN 0.262 nan 8.250 nan 0.000 0.442 350 K N 1.212 121.611 120.400 -0.000 0.000 2.026 350 K HA -0.198 4.122 4.320 0.000 0.000 0.208 350 K C 2.132 178.733 176.600 0.001 0.000 1.048 350 K CA 1.464 57.751 56.287 -0.000 0.000 0.929 350 K CB -0.054 32.445 32.500 -0.001 0.000 0.713 350 K HN 0.217 nan 8.250 nan 0.000 0.439 351 E N 0.908 121.109 120.200 0.001 0.000 2.409 351 E HA -0.158 4.192 4.350 0.000 0.000 0.198 351 E C 1.754 178.355 176.600 0.002 0.000 1.024 351 E CA 0.273 56.675 56.400 0.002 0.000 0.861 351 E CB 0.155 29.856 29.700 0.002 0.000 0.788 351 E HN 0.079 nan 8.360 nan 0.000 0.521 352 L N 1.052 122.276 121.223 0.001 0.000 2.240 352 L HA -0.031 4.309 4.340 0.000 0.000 0.211 352 L C 1.577 178.448 176.870 0.001 0.000 1.106 352 L CA 1.578 56.418 54.840 -0.001 0.000 0.793 352 L CB 0.021 42.079 42.059 -0.001 0.000 0.927 352 L HN 0.083 nan 8.230 nan 0.000 0.446 353 E N -1.803 118.399 120.200 0.002 0.000 2.230 353 E HA -0.075 4.276 4.350 0.000 0.000 0.192 353 E C 1.594 178.197 176.600 0.005 0.000 0.987 353 E CA 1.210 57.612 56.400 0.003 0.000 0.841 353 E CB 0.047 29.749 29.700 0.003 0.000 0.783 353 E HN 0.394 nan 8.360 nan 0.000 0.481 354 T N 0.583 115.141 114.554 0.005 0.000 3.088 354 T HA 0.004 4.355 4.350 0.000 0.000 0.259 354 T C 0.774 175.480 174.700 0.009 0.000 1.122 354 T CA 0.420 62.524 62.100 0.007 0.000 1.095 354 T CB 0.116 68.988 68.868 0.007 0.000 0.930 354 T HN 0.034 nan 8.240 nan 0.000 0.508 355 T N 3.138 117.697 114.554 0.009 0.000 2.919 355 T HA 0.131 4.481 4.350 0.000 0.000 0.302 355 T C 0.860 175.568 174.700 0.014 0.000 1.031 355 T CA -0.362 61.745 62.100 0.012 0.000 1.127 355 T CB 0.760 69.633 68.868 0.007 0.000 0.952 355 T HN 0.410 nan 8.240 nan 0.000 0.540 356 D N 0.054 120.466 120.400 0.021 0.000 2.461 356 D HA -0.006 4.634 4.640 0.000 0.000 0.266 356 D C 0.667 176.985 176.300 0.031 0.000 1.085 356 D CA -0.096 53.917 54.000 0.023 0.000 0.887 356 D CB -0.133 40.680 40.800 0.021 0.000 1.309 356 D HN 0.508 nan 8.370 nan 0.000 0.498 357 S N 1.000 116.726 115.700 0.043 0.000 2.455 357 S HA 0.152 4.622 4.470 0.000 0.000 0.278 357 S C 0.928 175.570 174.600 0.070 0.000 1.216 357 S CA -0.515 57.724 58.200 0.065 0.000 1.055 357 S CB 1.680 64.934 63.200 0.090 0.000 0.939 357 S HN 0.059 nan 8.310 nan 0.000 0.494 358 E N 1.589 121.831 120.200 0.071 0.000 2.147 358 E HA -0.263 4.087 4.350 0.000 0.000 0.199 358 E C 1.143 177.793 176.600 0.082 0.000 1.005 358 E CA 1.779 58.217 56.400 0.064 0.000 0.810 358 E CB -0.350 29.389 29.700 0.066 0.000 0.736 358 E HN 0.931 nan 8.360 nan 0.000 0.460 359 Y N 1.141 121.450 120.300 0.015 0.000 2.114 359 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 359 Y C 2.323 178.237 175.900 0.023 0.000 1.143 359 Y CA 1.413 59.524 58.100 0.018 0.000 1.135 359 Y CB -0.584 37.886 38.460 0.017 0.000 0.980 359 Y HN -0.010 nan 8.280 nan 0.000 0.499 360 A N 0.594 123.373 122.820 -0.069 0.000 1.940 360 A HA -0.215 4.105 4.320 0.000 0.000 0.219 360 A C 2.310 179.809 177.584 -0.142 0.000 1.176 360 A CA 1.869 53.825 52.037 -0.134 0.000 0.631 360 A CB -0.658 18.346 19.000 0.007 0.000 0.814 360 A HN 0.559 nan 8.150 nan 0.000 0.446 361 R N -0.375 120.076 120.500 -0.081 0.000 2.082 361 R HA -0.154 4.186 4.340 0.000 0.000 0.234 361 R C 2.178 178.427 176.300 -0.086 0.000 1.136 361 R CA 1.738 57.803 56.100 -0.059 0.000 0.935 361 R CB -0.441 29.845 30.300 -0.024 0.000 0.842 361 R HN 0.676 nan 8.270 nan 0.000 0.430 362 E N 0.766 120.899 120.200 -0.111 0.000 2.130 362 E HA -0.256 4.094 4.350 0.000 0.000 0.196 362 E C 1.955 178.473 176.600 -0.136 0.000 0.998 362 E CA 1.735 58.071 56.400 -0.106 0.000 0.806 362 E CB -0.053 29.587 29.700 -0.099 0.000 0.738 362 E HN 0.462 nan 8.360 nan 0.000 0.459 363 K N 0.422 120.683 120.400 -0.231 0.000 2.116 363 K HA -0.082 4.238 4.320 0.000 0.000 0.203 363 K C 2.012 178.557 176.600 -0.091 0.000 1.052 363 K CA 0.785 56.957 56.287 -0.191 0.000 0.952 363 K CB -0.158 32.161 32.500 -0.300 0.000 0.729 363 K HN -0.022 nan 8.250 nan 0.000 0.446 364 L N 1.893 123.069 121.223 -0.078 0.000 2.141 364 L HA -0.120 4.221 4.340 0.000 0.000 0.209 364 L C 2.614 179.473 176.870 -0.018 0.000 1.094 364 L CA 1.400 56.221 54.840 -0.031 0.000 0.763 364 L CB -0.513 41.531 42.059 -0.025 0.000 0.908 364 L HN 0.199 nan 8.230 nan 0.000 0.437 365 Q N 0.205 119.985 119.800 -0.033 0.000 2.077 365 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 365 Q C 2.101 178.094 176.000 -0.012 0.000 0.989 365 Q CA 2.182 57.973 55.803 -0.020 0.000 0.853 365 Q CB -0.433 28.288 28.738 -0.028 0.000 0.907 365 Q HN 0.770 nan 8.270 nan 0.000 0.418 366 E N 0.164 120.351 120.200 -0.023 0.000 2.072 366 E HA -0.136 4.214 4.350 0.000 0.000 0.191 366 E C 2.067 178.664 176.600 -0.005 0.000 0.985 366 E CA 0.621 57.008 56.400 -0.023 0.000 0.801 366 E CB -0.321 29.356 29.700 -0.038 0.000 0.750 366 E HN 0.210 nan 8.360 nan 0.000 0.452 367 R N 0.249 120.764 120.500 0.025 0.000 2.081 367 R HA -0.106 4.234 4.340 0.000 0.000 0.235 367 R C 2.496 178.861 176.300 0.109 0.000 1.131 367 R CA 1.293 57.459 56.100 0.109 0.000 0.960 367 R CB -0.453 29.919 30.300 0.121 0.000 0.856 367 R HN 0.188 nan 8.270 nan 0.000 0.436 368 L N 0.650 121.907 121.223 0.056 0.000 2.046 368 L HA -0.108 4.232 4.340 0.000 0.000 0.208 368 L C 2.116 179.015 176.870 0.048 0.000 1.077 368 L CA 2.048 56.916 54.840 0.046 0.000 0.747 368 L CB -0.580 41.493 42.059 0.023 0.000 0.896 368 L HN 0.129 nan 8.230 nan 0.000 0.432 369 A N -1.368 121.472 122.820 0.034 0.000 2.067 369 A HA -0.104 4.217 4.320 0.000 0.000 0.217 369 A C 2.240 179.846 177.584 0.037 0.000 1.156 369 A CA 1.219 53.274 52.037 0.029 0.000 0.683 369 A CB -0.358 18.649 19.000 0.011 0.000 0.808 369 A HN 0.504 nan 8.150 nan 0.000 0.455 370 K N -0.299 120.128 120.400 0.044 0.000 2.021 370 K HA 0.092 4.413 4.320 0.000 0.000 0.205 370 K C 1.781 178.469 176.600 0.146 0.000 1.047 370 K CA 1.095 57.412 56.287 0.049 0.000 0.943 370 K CB -0.337 32.126 32.500 -0.061 0.000 0.725 370 K HN 0.404 nan 8.250 nan 0.000 0.439 371 L N 1.358 122.697 121.223 0.193 0.000 1.976 371 L HA -0.118 4.222 4.340 0.000 0.000 0.209 371 L C 1.456 178.384 176.870 0.096 0.000 1.071 371 L CA 0.704 55.635 54.840 0.150 0.000 0.746 371 L CB -0.628 41.495 42.059 0.107 0.000 0.890 371 L HN 0.134 nan 8.230 nan 0.000 0.432 372 A N -0.666 122.200 122.820 0.076 0.000 2.346 372 A HA 0.404 4.724 4.320 0.000 0.000 0.252 372 A C 1.447 179.078 177.584 0.077 0.000 1.089 372 A CA 0.363 52.437 52.037 0.062 0.000 0.797 372 A CB -0.149 18.878 19.000 0.046 0.000 1.047 372 A HN 0.586 nan 8.150 nan 0.000 0.494 373 G N -0.474 108.379 108.800 0.088 0.000 2.746 373 G HA2 0.022 3.983 3.960 0.000 0.000 0.236 373 G HA3 0.022 3.983 3.960 0.000 0.000 0.236 373 G C 1.850 176.850 174.900 0.167 0.000 1.172 373 G CA 1.481 46.662 45.100 0.135 0.000 0.736 373 G HN 2.982 nan 8.290 nan 0.000 0.519 374 G N -1.723 107.146 108.800 0.114 0.000 2.523 374 G HA2 0.048 4.008 3.960 0.000 0.000 0.271 374 G HA3 0.048 4.008 3.960 0.000 0.000 0.271 374 G C 0.152 175.088 174.900 0.060 0.000 1.146 374 G CA 1.190 46.352 45.100 0.102 0.000 0.961 374 G HN 1.780 nan 8.290 nan 0.000 0.549 375 V N 1.478 121.407 119.914 0.024 0.000 2.538 375 V HA 0.659 4.779 4.120 0.000 0.000 0.265 375 V C 0.694 176.687 176.094 -0.169 0.000 0.977 375 V CA 0.042 62.314 62.300 -0.046 0.000 0.852 375 V CB 0.687 32.503 31.823 -0.012 0.000 1.058 375 V HN 1.976 nan 8.190 nan 0.000 0.462 376 A N 4.453 127.081 122.820 -0.319 0.000 2.537 376 A HA 0.487 4.807 4.320 0.000 0.000 0.260 376 A C -0.055 177.310 177.584 -0.366 0.000 1.082 376 A CA 0.419 52.067 52.037 -0.647 0.000 0.765 376 A CB 0.094 18.674 19.000 -0.699 0.000 1.019 376 A HN 0.632 nan 8.150 nan 0.000 0.507 377 V N 4.369 124.092 119.914 -0.318 0.000 2.581 377 V HA 0.390 4.511 4.120 0.000 0.000 0.303 377 V C 0.101 176.109 176.094 -0.143 0.000 1.041 377 V CA -0.364 61.835 62.300 -0.167 0.000 0.907 377 V CB 1.845 33.611 31.823 -0.095 0.000 0.994 377 V HN 0.717 nan 8.190 nan 0.000 0.442 378 I N 4.988 125.502 120.570 -0.093 0.000 2.503 378 I HA 0.369 4.539 4.170 0.000 0.000 0.277 378 I C 0.114 176.219 176.117 -0.020 0.000 1.078 378 I CA -0.626 60.631 61.300 -0.072 0.000 1.184 378 I CB 0.629 38.576 38.000 -0.088 0.000 1.353 378 I HN 0.460 nan 8.210 nan 0.000 0.490 379 R N 4.166 124.659 120.500 -0.012 0.000 2.458 379 R HA 0.175 4.515 4.340 0.000 0.000 0.303 379 R C -0.472 175.854 176.300 0.043 0.000 1.013 379 R CA -0.158 55.951 56.100 0.015 0.000 1.026 379 R CB 0.701 31.008 30.300 0.011 0.000 0.948 379 R HN 0.249 nan 8.270 nan 0.000 0.417 380 V N 3.166 123.128 119.914 0.080 0.000 2.385 380 V HA 0.289 4.409 4.120 0.000 0.000 0.269 380 V C 1.054 177.212 176.094 0.107 0.000 1.043 380 V CA -0.592 61.797 62.300 0.148 0.000 0.906 380 V CB 1.446 33.392 31.823 0.206 0.000 0.995 380 V HN 0.839 nan 8.190 nan 0.000 0.467 381 G N 3.346 112.215 108.800 0.115 0.000 2.356 381 G HA2 0.707 4.667 3.960 0.000 0.000 0.298 381 G HA3 0.707 4.667 3.960 0.000 0.000 0.298 381 G C -0.165 174.778 174.900 0.072 0.000 1.145 381 G CA 0.418 45.563 45.100 0.076 0.000 0.850 381 G HN 1.077 nan 8.290 nan 0.000 0.487 382 A N 1.005 123.849 122.820 0.040 0.000 2.701 382 A HA 0.939 5.259 4.320 0.000 0.000 0.290 382 A C 0.561 178.154 177.584 0.015 0.000 1.267 382 A CA 0.343 52.393 52.037 0.022 0.000 0.709 382 A CB 0.738 19.740 19.000 0.005 0.000 1.352 382 A HN 1.798 nan 8.150 nan 0.000 0.519 383 A N -1.935 120.888 122.820 0.005 0.000 2.167 383 A HA 0.529 4.850 4.320 0.000 0.000 0.184 383 A C 0.580 178.163 177.584 -0.002 0.000 1.675 383 A CA 1.313 53.352 52.037 0.004 0.000 1.215 383 A CB 0.028 19.030 19.000 0.004 0.000 1.427 383 A HN 0.814 nan 8.150 nan 0.000 0.457 384 T N -0.838 113.712 114.554 -0.006 0.000 2.924 384 T HA 0.352 4.702 4.350 0.000 0.000 0.291 384 T C 0.623 175.316 174.700 -0.013 0.000 1.045 384 T CA -0.206 61.888 62.100 -0.010 0.000 1.015 384 T CB 2.250 71.109 68.868 -0.014 0.000 1.103 384 T HN 0.300 nan 8.240 nan 0.000 0.496 385 E N 0.495 120.687 120.200 -0.013 0.000 2.204 385 E HA -0.114 4.236 4.350 0.000 0.000 0.194 385 E C 1.331 177.918 176.600 -0.022 0.000 0.989 385 E CA 1.137 57.528 56.400 -0.015 0.000 0.824 385 E CB 0.132 29.823 29.700 -0.014 0.000 0.756 385 E HN 0.641 nan 8.360 nan 0.000 0.477 386 T N 0.452 114.991 114.554 -0.025 0.000 2.706 386 T HA -0.168 4.183 4.350 0.000 0.000 0.255 386 T C 1.669 176.344 174.700 -0.040 0.000 1.048 386 T CA 1.182 63.263 62.100 -0.032 0.000 1.153 386 T CB -0.395 68.456 68.868 -0.030 0.000 0.865 386 T HN 0.283 nan 8.240 nan 0.000 0.414 387 E N 0.541 120.719 120.200 -0.037 0.000 2.233 387 E HA -0.213 4.137 4.350 0.000 0.000 0.199 387 E C 2.057 178.620 176.600 -0.062 0.000 1.004 387 E CA 0.933 57.305 56.400 -0.046 0.000 0.819 387 E CB -0.173 29.509 29.700 -0.032 0.000 0.738 387 E HN 0.275 nan 8.360 nan 0.000 0.478 388 L N 1.172 122.368 121.223 -0.045 0.000 2.007 388 L HA -0.122 4.218 4.340 0.000 0.000 0.205 388 L C 2.119 178.956 176.870 -0.056 0.000 1.073 388 L CA 1.846 56.660 54.840 -0.043 0.000 0.744 388 L CB -0.314 41.734 42.059 -0.018 0.000 0.898 388 L HN -0.061 nan 8.230 nan 0.000 0.435 389 K N -0.527 119.847 120.400 -0.043 0.000 2.127 389 K HA -0.266 4.054 4.320 0.000 0.000 0.208 389 K C 2.085 178.656 176.600 -0.049 0.000 1.047 389 K CA 1.777 58.041 56.287 -0.039 0.000 0.927 389 K CB -0.295 32.178 32.500 -0.046 0.000 0.716 389 K HN 0.469 nan 8.250 nan 0.000 0.450 390 E N 1.533 121.686 120.200 -0.078 0.000 2.016 390 E HA -0.166 4.184 4.350 0.000 0.000 0.190 390 E C 1.795 178.288 176.600 -0.179 0.000 0.985 390 E CA 1.268 57.612 56.400 -0.095 0.000 0.802 390 E CB 0.156 29.798 29.700 -0.096 0.000 0.762 390 E HN 0.219 nan 8.360 nan 0.000 0.448 391 K N 0.651 120.872 120.400 -0.300 0.000 2.063 391 K HA -0.198 4.123 4.320 0.000 0.000 0.208 391 K C 2.241 178.483 176.600 -0.597 0.000 1.048 391 K CA 1.407 57.269 56.287 -0.709 0.000 0.928 391 K CB -0.179 31.935 32.500 -0.644 0.000 0.713 391 K HN -0.099 nan 8.250 nan 0.000 0.442 392 K N 1.146 121.419 120.400 -0.213 0.000 2.001 392 K HA -0.251 4.069 4.320 0.000 0.000 0.214 392 K C 2.002 178.597 176.600 -0.009 0.000 1.050 392 K CA 2.042 58.302 56.287 -0.044 0.000 0.934 392 K CB -0.693 31.809 32.500 0.004 0.000 0.718 392 K HN 0.213 nan 8.250 nan 0.000 0.443 393 H N -0.094 118.915 119.070 -0.101 0.000 2.267 393 H HA -0.033 4.523 4.556 0.000 0.000 0.297 393 H C 2.228 177.517 175.328 -0.065 0.000 1.080 393 H CA 2.597 58.605 56.048 -0.066 0.000 1.278 393 H CB -0.176 29.544 29.762 -0.069 0.000 1.365 393 H HN 0.269 nan 8.280 nan 0.000 0.489 394 R N -0.463 119.991 120.500 -0.076 0.000 2.115 394 R HA -0.199 4.141 4.340 0.000 0.000 0.239 394 R C 2.420 178.719 176.300 -0.001 0.000 1.133 394 R CA 2.390 58.425 56.100 -0.109 0.000 0.935 394 R CB -0.638 29.549 30.300 -0.190 0.000 0.853 394 R HN 0.422 nan 8.270 nan 0.000 0.433 395 F N 0.098 120.023 119.950 -0.041 0.000 2.134 395 F HA -0.197 4.330 4.527 0.000 0.000 0.299 395 F C 2.628 178.385 175.800 -0.071 0.000 1.097 395 F CA 0.978 58.950 58.000 -0.046 0.000 1.264 395 F CB -0.216 38.766 39.000 -0.030 0.000 1.001 395 F HN 0.328 nan 8.300 nan 0.000 0.479 396 E N 0.717 120.971 120.200 0.090 0.000 2.077 396 E HA -0.223 4.127 4.350 0.000 0.000 0.193 396 E C 1.680 178.241 176.600 -0.064 0.000 0.989 396 E CA 1.550 57.947 56.400 -0.005 0.000 0.800 396 E CB 0.001 29.674 29.700 -0.044 0.000 0.746 396 E HN 0.292 nan 8.360 nan 0.000 0.452 397 D N 0.209 120.522 120.400 -0.145 0.000 2.084 397 D HA -0.161 4.479 4.640 0.000 0.000 0.194 397 D C 1.901 178.166 176.300 -0.058 0.000 0.990 397 D CA 1.372 55.285 54.000 -0.146 0.000 0.826 397 D CB -0.481 40.185 40.800 -0.222 0.000 0.971 397 D HN 0.274 nan 8.370 nan 0.000 0.453 398 A N 1.013 123.825 122.820 -0.013 0.000 1.958 398 A HA -0.216 4.104 4.320 0.000 0.000 0.221 398 A C 2.163 179.745 177.584 -0.004 0.000 1.178 398 A CA 1.452 53.498 52.037 0.014 0.000 0.642 398 A CB -0.786 18.259 19.000 0.075 0.000 0.816 398 A HN 0.259 nan 8.150 nan 0.000 0.453 399 L N 0.648 121.868 121.223 -0.006 0.000 1.961 399 L HA -0.177 4.163 4.340 0.000 0.000 0.210 399 L C 1.998 178.851 176.870 -0.028 0.000 1.072 399 L CA 2.504 57.331 54.840 -0.022 0.000 0.749 399 L CB -0.992 41.053 42.059 -0.024 0.000 0.889 399 L HN 0.414 nan 8.230 nan 0.000 0.432 400 N N 0.396 119.076 118.700 -0.034 0.000 2.091 400 N HA -0.255 4.485 4.740 0.000 0.000 0.193 400 N C 1.773 177.266 175.510 -0.029 0.000 1.021 400 N CA 1.773 54.802 53.050 -0.035 0.000 0.862 400 N CB -0.586 37.875 38.487 -0.044 0.000 1.018 400 N HN 0.580 nan 8.380 nan 0.000 0.429 401 A N 1.208 124.011 122.820 -0.029 0.000 1.841 401 A HA -0.172 4.148 4.320 0.000 0.000 0.216 401 A C 2.471 180.044 177.584 -0.018 0.000 1.199 401 A CA 2.540 54.563 52.037 -0.022 0.000 0.621 401 A CB -1.359 17.629 19.000 -0.020 0.000 0.835 401 A HN 0.362 nan 8.150 nan 0.000 0.445 402 T N 0.097 114.640 114.554 -0.018 0.000 2.699 402 T HA -0.197 4.153 4.350 0.000 0.000 0.268 402 T C 1.987 176.677 174.700 -0.016 0.000 1.036 402 T CA 1.623 63.714 62.100 -0.016 0.000 1.147 402 T CB -0.342 68.515 68.868 -0.018 0.000 0.862 402 T HN 0.492 nan 8.240 nan 0.000 0.446 403 R N 1.143 121.632 120.500 -0.019 0.000 2.073 403 R HA 0.044 4.384 4.340 0.000 0.000 0.234 403 R C 2.899 179.190 176.300 -0.014 0.000 1.134 403 R CA 1.379 57.468 56.100 -0.018 0.000 0.952 403 R CB -0.636 29.650 30.300 -0.023 0.000 0.850 403 R HN 0.425 nan 8.270 nan 0.000 0.433 404 A N 1.549 124.360 122.820 -0.015 0.000 1.930 404 A HA -0.051 4.270 4.320 0.000 0.000 0.217 404 A C 2.441 180.020 177.584 -0.008 0.000 1.175 404 A CA 1.497 53.528 52.037 -0.011 0.000 0.627 404 A CB -0.560 18.432 19.000 -0.013 0.000 0.815 404 A HN 0.376 nan 8.150 nan 0.000 0.443 405 A N -0.474 122.340 122.820 -0.009 0.000 1.948 405 A HA -0.082 4.238 4.320 0.000 0.000 0.220 405 A C 2.180 179.761 177.584 -0.005 0.000 1.177 405 A CA 2.004 54.036 52.037 -0.007 0.000 0.636 405 A CB -0.864 18.131 19.000 -0.008 0.000 0.815 405 A HN 0.434 nan 8.150 nan 0.000 0.449 406 V N -0.128 119.782 119.914 -0.006 0.000 2.548 406 V HA -0.208 3.913 4.120 0.000 0.000 0.249 406 V C 2.310 178.403 176.094 -0.002 0.000 1.055 406 V CA 1.972 64.270 62.300 -0.004 0.000 1.065 406 V CB -0.757 31.063 31.823 -0.004 0.000 0.681 406 V HN 0.642 nan 8.190 nan 0.000 0.462 407 E N 0.280 120.479 120.200 -0.002 0.000 2.051 407 E HA -0.190 4.160 4.350 0.000 0.000 0.192 407 E C 1.419 178.020 176.600 0.001 0.000 0.991 407 E CA 1.417 57.816 56.400 -0.000 0.000 0.799 407 E CB -0.005 29.695 29.700 -0.001 0.000 0.748 407 E HN 0.651 nan 8.360 nan 0.000 0.449 408 E N -0.660 119.540 120.200 0.001 0.000 2.759 408 E HA 0.229 4.580 4.350 0.000 0.000 0.220 408 E C 0.063 176.664 176.600 0.002 0.000 0.974 408 E CA 0.054 56.455 56.400 0.002 0.000 1.148 408 E CB 1.524 31.225 29.700 0.002 0.000 1.059 408 E HN 0.244 nan 8.360 nan 0.000 0.493 409 G N 2.104 110.904 108.800 0.001 0.000 2.741 409 G HA2 -0.259 3.701 3.960 0.000 0.000 0.222 409 G HA3 -0.259 3.701 3.960 0.000 0.000 0.222 409 G C -0.212 174.688 174.900 -0.000 0.000 1.364 409 G CA -0.197 44.903 45.100 0.001 0.000 0.866 409 G HN 0.269 nan 8.290 nan 0.000 0.555 410 I N -2.290 118.280 120.570 0.000 0.000 2.740 410 I HA 0.899 5.070 4.170 0.000 0.000 0.303 410 I C 0.410 176.528 176.117 0.002 0.000 1.044 410 I CA -1.299 60.001 61.300 -0.001 0.000 1.064 410 I CB 2.077 40.076 38.000 -0.003 0.000 1.249 410 I HN 1.215 nan 8.210 nan 0.000 0.433 411 V N 0.508 120.422 119.914 0.001 0.000 3.074 411 V HA 0.713 4.833 4.120 0.000 0.000 0.314 411 V C -2.843 173.252 176.094 0.001 0.000 1.117 411 V CA -2.690 59.612 62.300 0.004 0.000 1.014 411 V CB 1.266 33.093 31.823 0.005 0.000 1.057 411 V HN 0.627 nan 8.190 nan 0.000 0.438 412 P HA 0.273 nan 4.420 nan 0.000 0.265 412 P C 0.345 177.638 177.300 -0.011 0.000 1.193 412 P CA 0.914 64.013 63.100 -0.002 0.000 0.765 412 P CB 0.489 32.194 31.700 0.010 0.000 0.823 413 G N 1.788 110.573 108.800 -0.025 0.000 2.509 413 G HA2 0.434 4.394 3.960 0.000 0.000 0.269 413 G HA3 0.434 4.394 3.960 0.000 0.000 0.269 413 G C 0.611 175.486 174.900 -0.042 0.000 1.416 413 G CA -0.383 44.698 45.100 -0.032 0.000 1.052 413 G HN 0.779 nan 8.290 nan 0.000 0.542 414 G N -2.042 106.729 108.800 -0.049 0.000 2.249 414 G HA2 0.208 4.169 3.960 0.000 0.000 0.273 414 G HA3 0.208 4.169 3.960 0.000 0.000 0.273 414 G C 1.549 176.431 174.900 -0.029 0.000 1.036 414 G CA 1.168 46.235 45.100 -0.056 0.000 0.824 414 G HN 2.469 nan 8.290 nan 0.000 0.504 415 G N -2.550 106.240 108.800 -0.016 0.000 2.302 415 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 415 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 415 G C 1.593 176.497 174.900 0.007 0.000 0.995 415 G CA 1.395 46.494 45.100 -0.002 0.000 0.622 415 G HN 1.516 nan 8.290 nan 0.000 0.538 416 V N 0.834 120.750 119.914 0.004 0.000 2.317 416 V HA -0.262 3.859 4.120 0.000 0.000 0.251 416 V C 2.958 179.069 176.094 0.027 0.000 1.065 416 V CA 3.179 65.491 62.300 0.020 0.000 1.049 416 V CB -1.056 30.774 31.823 0.013 0.000 0.651 416 V HN 0.575 nan 8.190 nan 0.000 0.450 417 T N 0.038 114.603 114.554 0.017 0.000 2.746 417 T HA -0.117 4.233 4.350 0.000 0.000 0.267 417 T C 1.875 176.587 174.700 0.020 0.000 1.039 417 T CA 1.437 63.549 62.100 0.019 0.000 1.142 417 T CB -0.290 68.585 68.868 0.012 0.000 0.866 417 T HN 0.314 nan 8.240 nan 0.000 0.444 418 L N 0.405 121.638 121.223 0.016 0.000 2.131 418 L HA -0.056 4.284 4.340 0.000 0.000 0.210 418 L C 2.391 179.274 176.870 0.021 0.000 1.092 418 L CA 0.960 55.810 54.840 0.016 0.000 0.759 418 L CB -0.501 41.565 42.059 0.012 0.000 0.903 418 L HN 0.292 nan 8.230 nan 0.000 0.435 419 L N -0.914 120.325 121.223 0.027 0.000 2.027 419 L HA -0.165 4.175 4.340 0.000 0.000 0.206 419 L C 2.673 179.565 176.870 0.037 0.000 1.074 419 L CA 0.861 55.722 54.840 0.035 0.000 0.745 419 L CB -0.556 41.531 42.059 0.047 0.000 0.898 419 L HN 0.224 nan 8.230 nan 0.000 0.433 420 R N 0.380 120.904 120.500 0.040 0.000 2.303 420 R HA -0.097 4.243 4.340 0.000 0.000 0.225 420 R C 1.996 178.314 176.300 0.029 0.000 1.114 420 R CA 1.116 57.240 56.100 0.039 0.000 1.007 420 R CB -0.926 29.399 30.300 0.042 0.000 0.861 420 R HN 0.364 nan 8.270 nan 0.000 0.471 421 A N 0.664 123.499 122.820 0.025 0.000 2.067 421 A HA 0.024 4.344 4.320 0.000 0.000 0.217 421 A C 2.172 179.767 177.584 0.018 0.000 1.156 421 A CA 0.305 52.354 52.037 0.019 0.000 0.683 421 A CB -0.252 18.758 19.000 0.016 0.000 0.808 421 A HN 0.160 nan 8.150 nan 0.000 0.455 422 I N 0.683 121.266 120.570 0.021 0.000 2.151 422 I HA -0.335 3.835 4.170 0.000 0.000 0.243 422 I C 2.733 178.860 176.117 0.017 0.000 1.080 422 I CA 1.686 62.997 61.300 0.019 0.000 1.339 422 I CB -0.567 37.446 38.000 0.022 0.000 1.039 422 I HN 0.340 nan 8.210 nan 0.000 0.409 423 S N 1.454 117.165 115.700 0.019 0.000 2.368 423 S HA -0.319 4.151 4.470 0.000 0.000 0.226 423 S C 2.285 176.893 174.600 0.013 0.000 1.044 423 S CA 1.537 59.746 58.200 0.016 0.000 1.062 423 S CB -0.904 62.306 63.200 0.018 0.000 0.931 423 S HN 0.575 nan 8.310 nan 0.000 0.440 424 A N 1.424 124.253 122.820 0.014 0.000 1.908 424 A HA -0.058 4.262 4.320 0.000 0.000 0.218 424 A C 2.426 180.016 177.584 0.010 0.000 1.181 424 A CA 1.884 53.928 52.037 0.011 0.000 0.627 424 A CB -1.078 17.929 19.000 0.012 0.000 0.818 424 A HN 0.412 nan 8.150 nan 0.000 0.445 425 V N 0.130 120.050 119.914 0.011 0.000 2.427 425 V HA -0.201 3.919 4.120 0.000 0.000 0.248 425 V C 2.430 178.529 176.094 0.009 0.000 1.051 425 V CA 1.872 64.177 62.300 0.010 0.000 1.048 425 V CB -0.844 30.985 31.823 0.010 0.000 0.666 425 V HN 0.511 nan 8.190 nan 0.000 0.456 426 E N 0.214 120.420 120.200 0.010 0.000 2.038 426 E HA -0.222 4.128 4.350 0.000 0.000 0.195 426 E C 2.307 178.911 176.600 0.007 0.000 1.000 426 E CA 1.296 57.702 56.400 0.009 0.000 0.803 426 E CB -0.313 29.393 29.700 0.009 0.000 0.750 426 E HN 0.591 nan 8.360 nan 0.000 0.448 427 E N 0.787 120.992 120.200 0.008 0.000 2.097 427 E HA -0.202 4.148 4.350 0.000 0.000 0.196 427 E C 2.252 178.855 176.600 0.006 0.000 1.000 427 E CA 0.642 57.046 56.400 0.007 0.000 0.804 427 E CB -0.394 29.310 29.700 0.007 0.000 0.740 427 E HN 0.156 nan 8.360 nan 0.000 0.454 428 L N 0.956 122.183 121.223 0.006 0.000 2.027 428 L HA -0.116 4.225 4.340 0.000 0.000 0.206 428 L C 2.254 179.127 176.870 0.005 0.000 1.074 428 L CA 1.394 56.238 54.840 0.006 0.000 0.745 428 L CB -0.511 41.551 42.059 0.006 0.000 0.898 428 L HN 0.035 nan 8.230 nan 0.000 0.433 429 I N -0.221 120.353 120.570 0.006 0.000 2.194 429 I HA -0.368 3.802 4.170 0.000 0.000 0.246 429 I C 2.373 178.493 176.117 0.005 0.000 1.093 429 I CA 1.661 62.965 61.300 0.005 0.000 1.355 429 I CB -0.544 37.459 38.000 0.006 0.000 1.046 429 I HN 0.285 nan 8.210 nan 0.000 0.413 430 K N 0.933 121.336 120.400 0.005 0.000 2.286 430 K HA -0.187 4.133 4.320 0.000 0.000 0.203 430 K C 1.548 178.150 176.600 0.004 0.000 1.045 430 K CA 1.253 57.543 56.287 0.004 0.000 0.935 430 K CB -0.119 32.383 32.500 0.004 0.000 0.737 430 K HN 0.412 nan 8.250 nan 0.000 0.460 431 K N 0.006 120.408 120.400 0.004 0.000 2.358 431 K HA 0.197 4.517 4.320 0.000 0.000 0.197 431 K C 0.137 176.739 176.600 0.003 0.000 1.025 431 K CA -0.029 56.260 56.287 0.003 0.000 1.104 431 K CB 0.498 33.000 32.500 0.004 0.000 0.855 431 K HN -0.005 nan 8.250 nan 0.000 0.531 432 L N 0.642 121.867 121.223 0.004 0.000 2.322 432 L HA 0.449 4.789 4.340 0.000 0.000 0.269 432 L C -0.428 176.444 176.870 0.004 0.000 1.012 432 L CA -0.772 54.070 54.840 0.004 0.000 0.815 432 L CB 1.873 43.934 42.059 0.004 0.000 1.295 432 L HN 0.037 nan 8.230 nan 0.000 0.438 433 E N -0.003 120.199 120.200 0.003 0.000 2.430 433 E HA 0.563 4.913 4.350 0.000 0.000 0.279 433 E C -0.420 176.182 176.600 0.003 0.000 1.003 433 E CA 0.032 56.434 56.400 0.003 0.000 0.801 433 E CB 2.245 31.947 29.700 0.003 0.000 1.313 433 E HN 0.752 nan 8.360 nan 0.000 0.459 434 G N 2.400 111.202 108.800 0.003 0.000 2.593 434 G HA2 -0.271 3.689 3.960 0.000 0.000 0.237 434 G HA3 -0.271 3.689 3.960 0.000 0.000 0.237 434 G C 0.309 175.212 174.900 0.004 0.000 1.312 434 G CA 0.177 45.279 45.100 0.004 0.000 0.896 434 G HN 0.676 nan 8.290 nan 0.000 0.574 435 D N 0.094 120.497 120.400 0.004 0.000 2.178 435 D HA -0.060 4.580 4.640 0.000 0.000 0.201 435 D C 2.063 178.366 176.300 0.005 0.000 0.980 435 D CA 1.507 55.510 54.000 0.005 0.000 0.842 435 D CB -0.122 40.681 40.800 0.005 0.000 0.948 435 D HN 0.640 nan 8.370 nan 0.000 0.472 436 E N 0.534 120.736 120.200 0.005 0.000 2.077 436 E HA -0.160 4.190 4.350 0.000 0.000 0.193 436 E C 1.994 178.596 176.600 0.005 0.000 0.989 436 E CA 1.095 57.497 56.400 0.005 0.000 0.800 436 E CB 0.052 29.755 29.700 0.004 0.000 0.746 436 E HN 0.184 nan 8.360 nan 0.000 0.452 437 A N -0.030 122.793 122.820 0.005 0.000 1.930 437 A HA -0.142 4.179 4.320 0.000 0.000 0.217 437 A C 2.332 179.919 177.584 0.005 0.000 1.175 437 A CA 1.791 53.831 52.037 0.005 0.000 0.627 437 A CB -0.784 18.218 19.000 0.004 0.000 0.815 437 A HN 0.301 nan 8.150 nan 0.000 0.443 438 T N -0.042 114.515 114.554 0.005 0.000 2.684 438 T HA -0.083 4.268 4.350 0.000 0.000 0.267 438 T C 2.018 176.722 174.700 0.006 0.000 1.036 438 T CA 1.600 63.703 62.100 0.006 0.000 1.148 438 T CB -0.783 68.088 68.868 0.005 0.000 0.863 438 T HN 0.589 nan 8.240 nan 0.000 0.436 439 G N 1.391 110.194 108.800 0.006 0.000 2.491 439 G HA2 -0.169 3.792 3.960 0.000 0.000 0.218 439 G HA3 -0.169 3.792 3.960 0.000 0.000 0.218 439 G C 1.873 176.777 174.900 0.006 0.000 1.180 439 G CA 1.174 46.277 45.100 0.006 0.000 0.774 439 G HN 0.601 nan 8.290 nan 0.000 0.562 440 A N 0.734 123.557 122.820 0.006 0.000 1.917 440 A HA -0.124 4.197 4.320 0.000 0.000 0.219 440 A C 2.322 179.910 177.584 0.007 0.000 1.182 440 A CA 2.219 54.260 52.037 0.006 0.000 0.633 440 A CB -0.417 18.587 19.000 0.006 0.000 0.819 440 A HN 0.439 nan 8.150 nan 0.000 0.448 441 K N -0.586 119.818 120.400 0.007 0.000 2.097 441 K HA -0.023 4.297 4.320 0.000 0.000 0.205 441 K C 1.817 178.421 176.600 0.008 0.000 1.050 441 K CA 1.345 57.636 56.287 0.007 0.000 0.938 441 K CB -0.344 32.160 32.500 0.007 0.000 0.718 441 K HN 0.558 nan 8.250 nan 0.000 0.442 442 I N 0.709 121.284 120.570 0.007 0.000 2.127 442 I HA -0.296 3.874 4.170 0.000 0.000 0.241 442 I C 2.254 178.375 176.117 0.008 0.000 1.075 442 I CA 1.215 62.519 61.300 0.007 0.000 1.334 442 I CB -0.385 37.620 38.000 0.007 0.000 1.040 442 I HN -0.058 nan 8.210 nan 0.000 0.405 443 V N 0.948 120.867 119.914 0.008 0.000 2.332 443 V HA -0.309 3.811 4.120 0.000 0.000 0.248 443 V C 2.659 178.758 176.094 0.009 0.000 1.055 443 V CA 2.076 64.381 62.300 0.008 0.000 1.038 443 V CB -0.833 30.994 31.823 0.008 0.000 0.651 443 V HN 0.443 nan 8.190 nan 0.000 0.450 444 R N 0.134 120.640 120.500 0.009 0.000 2.105 444 R HA -0.250 4.090 4.340 0.000 0.000 0.239 444 R C 2.425 178.732 176.300 0.011 0.000 1.135 444 R CA 2.021 58.128 56.100 0.011 0.000 0.967 444 R CB -0.217 30.089 30.300 0.010 0.000 0.861 444 R HN 0.384 nan 8.270 nan 0.000 0.442 445 R N 0.747 121.253 120.500 0.010 0.000 2.062 445 R HA 0.036 4.376 4.340 0.000 0.000 0.229 445 R C 1.990 178.296 176.300 0.011 0.000 1.128 445 R CA 1.908 58.014 56.100 0.010 0.000 0.960 445 R CB -0.954 29.351 30.300 0.009 0.000 0.855 445 R HN 0.287 nan 8.270 nan 0.000 0.432 446 A N 1.226 124.052 122.820 0.010 0.000 1.884 446 A HA -0.175 4.145 4.320 0.000 0.000 0.219 446 A C 2.287 179.877 177.584 0.010 0.000 1.197 446 A CA 1.965 54.008 52.037 0.009 0.000 0.637 446 A CB -1.016 17.989 19.000 0.008 0.000 0.827 446 A HN 0.397 nan 8.150 nan 0.000 0.450 447 L N -0.701 120.528 121.223 0.011 0.000 2.283 447 L HA -0.284 4.056 4.340 0.000 0.000 0.217 447 L C 2.391 179.270 176.870 0.015 0.000 1.104 447 L CA 1.745 56.593 54.840 0.013 0.000 0.772 447 L CB -0.648 41.420 42.059 0.014 0.000 0.899 447 L HN 0.532 nan 8.230 nan 0.000 0.439 448 E N -0.798 119.411 120.200 0.015 0.000 2.170 448 E HA -0.130 4.220 4.350 0.000 0.000 0.191 448 E C 2.011 178.619 176.600 0.014 0.000 0.981 448 E CA 0.153 56.562 56.400 0.016 0.000 0.830 448 E CB 0.119 29.829 29.700 0.016 0.000 0.775 448 E HN 0.390 nan 8.360 nan 0.000 0.470 449 E N 0.556 120.763 120.200 0.012 0.000 2.048 449 E HA -0.175 4.176 4.350 0.000 0.000 0.202 449 E C -0.674 175.932 176.600 0.010 0.000 1.021 449 E CA 1.419 57.825 56.400 0.011 0.000 0.825 449 E CB -1.685 28.021 29.700 0.009 0.000 0.756 449 E HN 0.227 nan 8.360 nan 0.000 0.454 450 P HA -0.216 nan 4.420 nan 0.000 0.211 450 P C 1.410 178.714 177.300 0.007 0.000 1.181 450 P CA 2.583 65.687 63.100 0.006 0.000 0.929 450 P CB -0.270 31.433 31.700 0.005 0.000 0.789 451 A N -0.617 122.209 122.820 0.009 0.000 1.892 451 A HA -0.302 4.018 4.320 0.000 0.000 0.218 451 A C 2.399 179.990 177.584 0.012 0.000 1.188 451 A CA 2.221 54.264 52.037 0.011 0.000 0.631 451 A CB -1.359 17.651 19.000 0.017 0.000 0.822 451 A HN 0.022 nan 8.150 nan 0.000 0.447 452 R N -1.223 119.283 120.500 0.010 0.000 2.082 452 R HA -0.232 4.108 4.340 0.000 0.000 0.234 452 R C 2.527 178.837 176.300 0.015 0.000 1.136 452 R CA 2.043 58.148 56.100 0.009 0.000 0.935 452 R CB -0.341 29.965 30.300 0.011 0.000 0.842 452 R HN 0.579 nan 8.270 nan 0.000 0.430 453 Q N 0.712 120.521 119.800 0.015 0.000 2.152 453 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 453 Q C 1.856 177.869 176.000 0.022 0.000 0.985 453 Q CA 1.828 57.642 55.803 0.018 0.000 0.863 453 Q CB -0.227 28.519 28.738 0.013 0.000 0.904 453 Q HN 0.468 nan 8.270 nan 0.000 0.422 454 I N -0.226 120.354 120.570 0.016 0.000 2.113 454 I HA -0.314 3.856 4.170 0.000 0.000 0.238 454 I C 2.241 178.376 176.117 0.030 0.000 1.070 454 I CA 1.130 62.437 61.300 0.012 0.000 1.332 454 I CB -0.683 37.315 38.000 -0.004 0.000 1.044 454 I HN 0.310 nan 8.210 nan 0.000 0.402 455 A N 0.214 123.060 122.820 0.043 0.000 1.917 455 A HA -0.301 4.019 4.320 0.000 0.000 0.219 455 A C 2.183 179.841 177.584 0.124 0.000 1.182 455 A CA 2.270 54.345 52.037 0.064 0.000 0.633 455 A CB -0.680 18.305 19.000 -0.026 0.000 0.819 455 A HN 0.449 nan 8.150 nan 0.000 0.448 456 E N 0.330 120.582 120.200 0.086 0.000 2.031 456 E HA -0.180 4.171 4.350 0.000 0.000 0.193 456 E C 1.903 178.563 176.600 0.101 0.000 0.994 456 E CA 1.614 58.069 56.400 0.092 0.000 0.800 456 E CB -0.185 29.546 29.700 0.052 0.000 0.752 456 E HN 0.589 nan 8.360 nan 0.000 0.447 457 N N 0.095 118.839 118.700 0.073 0.000 2.149 457 N HA -0.169 4.571 4.740 0.000 0.000 0.188 457 N C 1.404 176.970 175.510 0.094 0.000 1.019 457 N CA 1.349 54.437 53.050 0.063 0.000 0.857 457 N CB -0.425 38.084 38.487 0.037 0.000 0.997 457 N HN 0.246 nan 8.380 nan 0.000 0.426 458 A N -0.002 122.898 122.820 0.133 0.000 2.209 458 A HA 0.306 4.626 4.320 0.000 0.000 0.212 458 A C 1.302 179.117 177.584 0.386 0.000 1.158 458 A CA 0.954 53.115 52.037 0.207 0.000 0.742 458 A CB -0.438 18.633 19.000 0.119 0.000 0.790 458 A HN 0.359 nan 8.150 nan 0.000 0.472 459 G N -2.264 106.721 108.800 0.308 0.000 2.255 459 G HA2 -0.192 3.768 3.960 0.000 0.000 0.239 459 G HA3 -0.192 3.768 3.960 0.000 0.000 0.239 459 G C -0.378 174.594 174.900 0.120 0.000 1.083 459 G CA 0.192 45.398 45.100 0.177 0.000 0.826 459 G HN 0.423 nan 8.290 nan 0.000 0.493 460 Y N -0.848 119.474 120.300 0.036 0.000 2.634 460 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 460 Y C 0.570 176.454 175.900 -0.025 0.000 1.058 460 Y CA -1.614 56.490 58.100 0.007 0.000 1.081 460 Y CB 1.045 39.502 38.460 -0.006 0.000 1.295 460 Y HN 0.143 nan 8.280 nan 0.000 0.487 461 E N 0.965 121.233 120.200 0.113 0.000 2.029 461 E HA 0.148 4.498 4.350 0.000 0.000 0.276 461 E C 0.757 177.369 176.600 0.019 0.000 1.163 461 E CA 0.111 56.539 56.400 0.046 0.000 0.909 461 E CB 0.713 30.426 29.700 0.022 0.000 1.046 461 E HN 0.952 nan 8.360 nan 0.000 0.406 462 G N 3.107 111.920 108.800 0.023 0.000 2.679 462 G HA2 -0.425 3.535 3.960 0.000 0.000 0.217 462 G HA3 -0.425 3.535 3.960 0.000 0.000 0.217 462 G C 1.639 176.534 174.900 -0.009 0.000 1.267 462 G CA 1.311 46.411 45.100 0.001 0.000 0.799 462 G HN 0.590 nan 8.290 nan 0.000 0.606 463 S N 0.205 115.908 115.700 0.004 0.000 2.400 463 S HA -0.204 4.266 4.470 0.000 0.000 0.234 463 S C 2.272 176.875 174.600 0.005 0.000 1.049 463 S CA 1.947 60.151 58.200 0.006 0.000 1.039 463 S CB -0.793 62.412 63.200 0.008 0.000 0.856 463 S HN 0.189 nan 8.310 nan 0.000 0.465 464 V N 2.184 122.099 119.914 0.001 0.000 2.261 464 V HA -0.122 3.998 4.120 0.000 0.000 0.246 464 V C 2.502 178.602 176.094 0.010 0.000 1.047 464 V CA 1.981 64.284 62.300 0.005 0.000 1.015 464 V CB -0.743 31.084 31.823 0.006 0.000 0.642 464 V HN 0.482 nan 8.190 nan 0.000 0.446 465 I N -0.136 120.412 120.570 -0.036 0.000 2.226 465 I HA -0.215 3.955 4.170 0.000 0.000 0.245 465 I C 2.362 178.507 176.117 0.046 0.000 1.100 465 I CA 1.270 62.538 61.300 -0.055 0.000 1.374 465 I CB -0.397 37.339 38.000 -0.441 0.000 1.057 465 I HN 0.150 nan 8.210 nan 0.000 0.413 466 V N 0.309 120.231 119.914 0.013 0.000 2.453 466 V HA -0.320 3.800 4.120 0.000 0.000 0.252 466 V C 2.392 178.527 176.094 0.068 0.000 1.068 466 V CA 1.843 64.169 62.300 0.044 0.000 1.070 466 V CB -0.719 31.119 31.823 0.025 0.000 0.664 466 V HN 0.435 nan 8.190 nan 0.000 0.461 467 Q N 0.327 120.160 119.800 0.054 0.000 1.994 467 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 467 Q C 2.300 178.337 176.000 0.061 0.000 0.976 467 Q CA 1.721 57.551 55.803 0.046 0.000 0.828 467 Q CB -0.437 28.315 28.738 0.023 0.000 0.894 467 Q HN 0.704 nan 8.270 nan 0.000 0.432 468 Q N -0.410 119.427 119.800 0.063 0.000 2.297 468 Q HA -0.146 4.194 4.340 0.000 0.000 0.208 468 Q C 1.987 178.083 176.000 0.161 0.000 0.981 468 Q CA 1.185 57.000 55.803 0.019 0.000 0.876 468 Q CB -0.107 28.545 28.738 -0.144 0.000 0.921 468 Q HN 0.443 nan 8.270 nan 0.000 0.446 469 I N 0.160 120.897 120.570 0.279 0.000 2.235 469 I HA -0.225 3.945 4.170 0.000 0.000 0.241 469 I C 1.940 178.208 176.117 0.251 0.000 1.085 469 I CA 0.845 62.365 61.300 0.367 0.000 1.378 469 I CB -0.089 38.072 38.000 0.267 0.000 1.076 469 I HN 0.162 nan 8.210 nan 0.000 0.415 470 L N 0.690 122.001 121.223 0.148 0.000 2.456 470 L HA -0.131 4.209 4.340 0.000 0.000 0.224 470 L C 2.636 179.545 176.870 0.066 0.000 1.148 470 L CA 0.610 55.507 54.840 0.095 0.000 0.825 470 L CB -0.584 41.514 42.059 0.065 0.000 0.937 470 L HN 0.237 nan 8.230 nan 0.000 0.450 471 A N -0.325 122.532 122.820 0.061 0.000 1.872 471 A HA -0.146 4.174 4.320 0.000 0.000 0.214 471 A C 1.256 178.825 177.584 -0.025 0.000 1.187 471 A CA 0.537 52.578 52.037 0.006 0.000 0.614 471 A CB -0.240 18.749 19.000 -0.018 0.000 0.826 471 A HN 0.287 nan 8.150 nan 0.000 0.442 472 E N 0.272 120.450 120.200 -0.036 0.000 2.328 472 E HA 0.250 4.600 4.350 0.000 0.000 0.265 472 E C 0.403 176.979 176.600 -0.039 0.000 1.057 472 E CA 0.635 56.950 56.400 -0.143 0.000 0.916 472 E CB 0.542 29.995 29.700 -0.412 0.000 0.993 472 E HN 0.267 nan 8.360 nan 0.000 0.446 473 T N 4.088 118.612 114.554 -0.050 0.000 2.990 473 T HA 0.091 4.441 4.350 0.000 0.000 0.249 473 T C 1.200 175.891 174.700 -0.015 0.000 1.039 473 T CA -0.111 61.980 62.100 -0.014 0.000 1.036 473 T CB 0.164 69.024 68.868 -0.014 0.000 0.994 473 T HN 0.289 nan 8.240 nan 0.000 0.489 474 K N 1.848 122.222 120.400 -0.043 0.000 1.965 474 K HA -0.056 4.264 4.320 0.000 0.000 0.220 474 K C 0.953 177.551 176.600 -0.003 0.000 1.046 474 K CA 1.164 57.432 56.287 -0.032 0.000 0.974 474 K CB -0.172 32.294 32.500 -0.057 0.000 0.738 474 K HN 0.109 nan 8.250 nan 0.000 0.444 475 N N 1.001 119.704 118.700 0.004 0.000 2.462 475 N HA 0.070 4.810 4.740 0.000 0.000 0.242 475 N C -2.068 173.502 175.510 0.101 0.000 1.010 475 N CA -1.981 51.101 53.050 0.053 0.000 0.939 475 N CB 1.363 39.894 38.487 0.073 0.000 1.127 475 N HN -0.051 nan 8.380 nan 0.000 0.509 476 P HA -0.116 nan 4.420 nan 0.000 0.225 476 P C 0.310 177.676 177.300 0.110 0.000 1.148 476 P CA 0.952 64.106 63.100 0.092 0.000 0.779 476 P CB 0.346 32.081 31.700 0.058 0.000 0.780 477 R N -1.841 118.725 120.500 0.110 0.000 2.313 477 R HA 0.024 4.364 4.340 0.000 0.000 0.199 477 R C 0.710 177.093 176.300 0.139 0.000 0.958 477 R CA -0.253 55.905 56.100 0.097 0.000 1.047 477 R CB -0.612 29.732 30.300 0.072 0.000 0.955 477 R HN 0.217 nan 8.270 nan 0.000 0.481 478 Y N 1.032 121.369 120.300 0.062 0.000 2.526 478 Y HA 0.278 4.828 4.550 0.000 0.000 0.330 478 Y C 0.578 176.555 175.900 0.129 0.000 1.156 478 Y CA 0.491 58.650 58.100 0.100 0.000 1.419 478 Y CB 0.675 39.197 38.460 0.103 0.000 1.250 478 Y HN 0.070 nan 8.280 nan 0.000 0.540 479 G N 4.621 113.195 108.800 -0.378 0.000 2.606 479 G HA2 0.331 4.291 3.960 0.000 0.000 0.300 479 G HA3 0.331 4.291 3.960 0.000 0.000 0.300 479 G C -2.287 172.399 174.900 -0.355 0.000 1.360 479 G CA -1.027 43.929 45.100 -0.239 0.000 0.783 479 G HN 0.612 nan 8.290 nan 0.000 0.484 480 F N 1.228 120.865 119.950 -0.522 0.000 2.427 480 F HA 0.571 5.098 4.527 0.000 0.000 0.346 480 F C -0.008 175.485 175.800 -0.512 0.000 1.120 480 F CA -1.035 56.469 58.000 -0.827 0.000 1.033 480 F CB 1.759 40.182 39.000 -0.962 0.000 1.126 480 F HN 0.365 nan 8.300 nan 0.000 0.462 481 N N 5.139 123.200 118.700 -1.064 0.000 2.645 481 N HA 0.241 4.981 4.740 0.000 0.000 0.233 481 N C 0.639 175.432 175.510 -1.195 0.000 1.058 481 N CA 0.241 52.800 53.050 -0.819 0.000 0.942 481 N CB 1.182 39.365 38.487 -0.508 0.000 1.210 481 N HN 0.744 nan 8.380 nan 0.000 0.512 482 A N 3.090 125.275 122.820 -1.058 0.000 2.139 482 A HA -0.125 4.195 4.320 0.000 0.000 0.221 482 A C 2.060 179.337 177.584 -0.512 0.000 1.159 482 A CA 1.823 53.349 52.037 -0.853 0.000 0.662 482 A CB -0.668 18.122 19.000 -0.349 0.000 0.796 482 A HN 0.708 nan 8.150 nan 0.000 0.463 483 A N -0.445 122.136 122.820 -0.399 0.000 1.840 483 A HA -0.042 4.278 4.320 0.000 0.000 0.214 483 A C 2.376 179.848 177.584 -0.186 0.000 1.198 483 A CA 2.270 54.173 52.037 -0.223 0.000 0.608 483 A CB -1.122 17.771 19.000 -0.178 0.000 0.839 483 A HN 0.824 nan 8.150 nan 0.000 0.443 484 T N -4.148 110.262 114.554 -0.241 0.000 3.081 484 T HA 0.396 4.746 4.350 0.000 0.000 0.250 484 T C 1.232 175.854 174.700 -0.130 0.000 1.100 484 T CA 1.065 63.077 62.100 -0.147 0.000 1.038 484 T CB -0.076 68.716 68.868 -0.128 0.000 0.962 484 T HN 1.817 nan 8.240 nan 0.000 0.516 485 G N 1.204 109.804 108.800 -0.334 0.000 2.272 485 G HA2 -0.180 3.780 3.960 0.000 0.000 0.280 485 G HA3 -0.180 3.780 3.960 0.000 0.000 0.280 485 G C -0.422 174.470 174.900 -0.015 0.000 1.067 485 G CA 0.124 45.113 45.100 -0.184 0.000 0.902 485 G HN 0.692 nan 8.290 nan 0.000 0.500 486 E N -1.503 118.514 120.200 -0.306 0.000 2.408 486 E HA 0.610 4.960 4.350 0.000 0.000 0.275 486 E C -0.884 175.621 176.600 -0.159 0.000 0.935 486 E CA -1.065 55.331 56.400 -0.008 0.000 0.775 486 E CB 1.347 31.063 29.700 0.027 0.000 1.277 486 E HN 0.048 nan 8.360 nan 0.000 0.455 487 F N 1.331 121.317 119.950 0.061 0.000 2.394 487 F HA 0.421 4.948 4.527 0.000 0.000 0.340 487 F C 0.552 176.281 175.800 -0.117 0.000 1.105 487 F CA -0.348 57.593 58.000 -0.099 0.000 1.124 487 F CB 1.199 40.136 39.000 -0.106 0.000 1.145 487 F HN 0.226 nan 8.300 nan 0.000 0.505 488 V N -1.223 118.630 119.914 -0.101 0.000 3.156 488 V HA 0.462 4.582 4.120 0.000 0.000 0.306 488 V C -1.360 174.731 176.094 -0.005 0.000 1.468 488 V CA -1.120 61.182 62.300 0.003 0.000 1.047 488 V CB 1.714 33.516 31.823 -0.034 0.000 1.078 488 V HN 0.552 nan 8.190 nan 0.000 0.468 489 D N 1.438 121.870 120.400 0.055 0.000 2.393 489 D HA 0.226 4.866 4.640 0.000 0.000 0.232 489 D C 1.339 177.641 176.300 0.003 0.000 1.192 489 D CA -0.345 53.692 54.000 0.063 0.000 0.882 489 D CB 1.201 42.046 40.800 0.074 0.000 1.038 489 D HN 0.545 nan 8.370 nan 0.000 0.499 490 M N 2.815 122.402 119.600 -0.022 0.000 2.116 490 M HA -0.217 4.263 4.480 0.000 0.000 0.255 490 M C 1.882 178.166 176.300 -0.027 0.000 1.075 490 M CA 1.177 56.450 55.300 -0.045 0.000 1.087 490 M CB -0.831 31.745 32.600 -0.041 0.000 1.340 490 M HN 0.305 nan 8.290 nan 0.000 0.402 491 V N 0.132 120.044 119.914 -0.004 0.000 2.221 491 V HA -0.235 3.885 4.120 0.000 0.000 0.242 491 V C 2.106 178.198 176.094 -0.003 0.000 1.041 491 V CA 1.826 64.126 62.300 -0.001 0.000 0.995 491 V CB -0.777 31.052 31.823 0.010 0.000 0.635 491 V HN 0.466 nan 8.190 nan 0.000 0.448 492 E N 0.111 120.315 120.200 0.006 0.000 2.448 492 E HA -0.167 4.183 4.350 0.000 0.000 0.203 492 E C 1.759 178.356 176.600 -0.005 0.000 1.046 492 E CA 0.961 57.364 56.400 0.005 0.000 0.871 492 E CB -0.197 29.513 29.700 0.017 0.000 0.790 492 E HN 0.599 nan 8.360 nan 0.000 0.545 493 A N -0.055 122.755 122.820 -0.018 0.000 2.348 493 A HA 0.351 4.671 4.320 0.000 0.000 0.224 493 A C 1.518 179.079 177.584 -0.039 0.000 1.227 493 A CA 0.495 52.511 52.037 -0.035 0.000 0.885 493 A CB 0.132 19.096 19.000 -0.059 0.000 0.933 493 A HN 0.247 nan 8.150 nan 0.000 0.506 494 G N -0.121 108.661 108.800 -0.029 0.000 2.198 494 G HA2 -0.220 3.740 3.960 0.000 0.000 0.257 494 G HA3 -0.220 3.740 3.960 0.000 0.000 0.257 494 G C 0.023 174.901 174.900 -0.037 0.000 1.042 494 G CA 0.456 45.540 45.100 -0.027 0.000 0.791 494 G HN 0.587 nan 8.290 nan 0.000 0.502 495 I N 0.632 121.175 120.570 -0.045 0.000 2.620 495 I HA 0.370 4.540 4.170 0.000 0.000 0.280 495 I C 0.325 176.418 176.117 -0.041 0.000 1.143 495 I CA -0.761 60.507 61.300 -0.054 0.000 1.163 495 I CB 0.829 38.779 38.000 -0.084 0.000 1.461 495 I HN -0.056 nan 8.210 nan 0.000 0.530 496 V N 2.605 122.502 119.914 -0.029 0.000 3.166 496 V HA 0.602 4.722 4.120 0.000 0.000 0.317 496 V C -0.599 175.484 176.094 -0.019 0.000 1.136 496 V CA -0.708 61.580 62.300 -0.020 0.000 1.035 496 V CB 2.689 34.504 31.823 -0.013 0.000 1.110 496 V HN 0.381 nan 8.190 nan 0.000 0.450 497 D N 0.059 120.451 120.400 -0.013 0.000 2.859 497 D HA 0.378 5.018 4.640 0.000 0.000 0.223 497 D C -3.012 173.283 176.300 -0.008 0.000 1.218 497 D CA -1.280 52.713 54.000 -0.012 0.000 0.850 497 D CB 2.637 43.431 40.800 -0.012 0.000 1.656 497 D HN 0.214 nan 8.370 nan 0.000 0.484 498 P HA 0.081 nan 4.420 nan 0.000 0.265 498 P C 0.476 177.774 177.300 -0.004 0.000 1.222 498 P CA 0.058 63.154 63.100 -0.007 0.000 0.767 498 P CB 0.628 32.323 31.700 -0.009 0.000 0.801 499 A N 5.215 128.033 122.820 -0.002 0.000 1.997 499 A HA -0.273 4.047 4.320 0.000 0.000 0.221 499 A C 2.103 179.687 177.584 0.000 0.000 1.172 499 A CA 1.735 53.772 52.037 0.000 0.000 0.645 499 A CB -0.944 18.058 19.000 0.002 0.000 0.813 499 A HN 0.513 nan 8.150 nan 0.000 0.454 500 K N -0.287 120.113 120.400 -0.001 0.000 2.057 500 K HA -0.108 4.213 4.320 0.000 0.000 0.207 500 K C 1.814 178.413 176.600 -0.002 0.000 1.049 500 K CA 1.631 57.917 56.287 -0.001 0.000 0.931 500 K CB -0.309 32.190 32.500 -0.002 0.000 0.714 500 K HN 0.263 nan 8.250 nan 0.000 0.440 501 V N 1.044 120.956 119.914 -0.004 0.000 2.233 501 V HA -0.292 3.828 4.120 0.000 0.000 0.247 501 V C 2.264 178.357 176.094 -0.002 0.000 1.050 501 V CA 2.429 64.726 62.300 -0.004 0.000 1.010 501 V CB -0.872 30.947 31.823 -0.006 0.000 0.637 501 V HN 0.479 nan 8.190 nan 0.000 0.444 502 T N -0.171 114.382 114.554 -0.001 0.000 2.622 502 T HA -0.288 4.063 4.350 0.000 0.000 0.266 502 T C 2.036 176.738 174.700 0.002 0.000 1.047 502 T CA 2.105 64.205 62.100 0.001 0.000 1.159 502 T CB -0.387 68.482 68.868 0.001 0.000 0.863 502 T HN 0.428 nan 8.240 nan 0.000 0.422 503 R N 0.730 121.232 120.500 0.002 0.000 2.133 503 R HA -0.148 4.192 4.340 0.000 0.000 0.247 503 R C 2.458 178.759 176.300 0.003 0.000 1.151 503 R CA 1.929 58.031 56.100 0.003 0.000 0.971 503 R CB -0.346 29.956 30.300 0.004 0.000 0.866 503 R HN 0.290 nan 8.270 nan 0.000 0.447 504 S N 0.397 116.098 115.700 0.002 0.000 2.335 504 S HA -0.067 4.403 4.470 0.000 0.000 0.217 504 S C 2.069 176.670 174.600 0.001 0.000 1.032 504 S CA 0.973 59.174 58.200 0.001 0.000 0.985 504 S CB -0.390 62.810 63.200 -0.000 0.000 0.896 504 S HN 0.578 nan 8.310 nan 0.000 0.445 505 A N 1.654 124.474 122.820 0.001 0.000 1.915 505 A HA -0.186 4.134 4.320 0.000 0.000 0.220 505 A C 2.150 179.735 177.584 0.003 0.000 1.198 505 A CA 1.887 53.925 52.037 0.002 0.000 0.647 505 A CB -0.976 18.024 19.000 0.001 0.000 0.825 505 A HN 0.393 nan 8.150 nan 0.000 0.456 506 L N -0.544 120.681 121.223 0.003 0.000 1.948 506 L HA -0.218 4.122 4.340 0.000 0.000 0.212 506 L C 2.601 179.474 176.870 0.004 0.000 1.074 506 L CA 2.633 57.475 54.840 0.004 0.000 0.753 506 L CB -0.994 41.068 42.059 0.005 0.000 0.888 506 L HN 0.535 nan 8.230 nan 0.000 0.432 507 Q N -0.547 119.255 119.800 0.004 0.000 2.133 507 Q HA -0.253 4.087 4.340 0.000 0.000 0.208 507 Q C 2.043 178.045 176.000 0.003 0.000 0.991 507 Q CA 2.003 57.808 55.803 0.003 0.000 0.867 507 Q CB -0.307 28.433 28.738 0.003 0.000 0.911 507 Q HN 0.579 nan 8.270 nan 0.000 0.417 508 N N -0.064 118.637 118.700 0.002 0.000 2.106 508 N HA -0.117 4.623 4.740 0.000 0.000 0.188 508 N C 1.685 177.197 175.510 0.003 0.000 1.029 508 N CA 1.324 54.375 53.050 0.002 0.000 0.848 508 N CB -0.349 38.139 38.487 0.002 0.000 1.007 508 N HN 0.251 nan 8.380 nan 0.000 0.423 509 A N 1.373 124.195 122.820 0.003 0.000 1.865 509 A HA -0.064 4.256 4.320 0.000 0.000 0.217 509 A C 2.394 179.980 177.584 0.004 0.000 1.191 509 A CA 2.276 54.315 52.037 0.003 0.000 0.623 509 A CB -1.060 17.943 19.000 0.004 0.000 0.826 509 A HN 0.330 nan 8.150 nan 0.000 0.444 510 A N -0.992 121.830 122.820 0.004 0.000 1.986 510 A HA -0.150 4.170 4.320 0.000 0.000 0.220 510 A C 2.455 180.042 177.584 0.004 0.000 1.171 510 A CA 2.316 54.355 52.037 0.004 0.000 0.640 510 A CB -0.927 18.076 19.000 0.004 0.000 0.811 510 A HN 0.553 nan 8.150 nan 0.000 0.451 511 S N -0.600 115.102 115.700 0.003 0.000 2.355 511 S HA -0.092 4.378 4.470 0.000 0.000 0.222 511 S C 1.898 176.500 174.600 0.002 0.000 1.031 511 S CA 1.300 59.502 58.200 0.002 0.000 0.993 511 S CB -0.443 62.758 63.200 0.002 0.000 0.859 511 S HN 0.516 nan 8.310 nan 0.000 0.453 512 I N 1.147 121.718 120.570 0.003 0.000 2.226 512 I HA -0.129 4.042 4.170 0.000 0.000 0.245 512 I C 2.632 178.751 176.117 0.003 0.000 1.100 512 I CA 1.179 62.480 61.300 0.003 0.000 1.374 512 I CB -1.065 36.937 38.000 0.003 0.000 1.057 512 I HN 0.439 nan 8.210 nan 0.000 0.413 513 G N 0.757 109.559 108.800 0.004 0.000 2.480 513 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 513 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 513 G C 1.872 176.775 174.900 0.005 0.000 1.200 513 G CA 1.015 46.118 45.100 0.005 0.000 0.782 513 G HN 0.495 nan 8.290 nan 0.000 0.554 514 A N 0.297 123.120 122.820 0.004 0.000 1.948 514 A HA -0.056 4.265 4.320 0.000 0.000 0.220 514 A C 2.403 179.989 177.584 0.004 0.000 1.177 514 A CA 1.968 54.008 52.037 0.005 0.000 0.636 514 A CB -0.502 18.500 19.000 0.004 0.000 0.815 514 A HN 0.517 nan 8.150 nan 0.000 0.449 515 L N -0.086 121.139 121.223 0.003 0.000 1.989 515 L HA -0.147 4.193 4.340 0.000 0.000 0.211 515 L C 2.305 179.176 176.870 0.003 0.000 1.071 515 L CA 2.038 56.879 54.840 0.003 0.000 0.749 515 L CB -0.425 41.635 42.059 0.001 0.000 0.890 515 L HN 0.451 nan 8.230 nan 0.000 0.431 516 I N -0.933 119.639 120.570 0.003 0.000 2.226 516 I HA -0.330 3.841 4.170 0.000 0.000 0.245 516 I C 2.381 178.503 176.117 0.007 0.000 1.100 516 I CA 1.350 62.653 61.300 0.004 0.000 1.374 516 I CB -0.361 37.641 38.000 0.004 0.000 1.057 516 I HN 0.289 nan 8.210 nan 0.000 0.413 517 L N -0.020 121.208 121.223 0.008 0.000 2.079 517 L HA -0.193 4.147 4.340 0.000 0.000 0.210 517 L C 2.203 179.080 176.870 0.012 0.000 1.081 517 L CA 1.470 56.316 54.840 0.010 0.000 0.752 517 L CB -1.034 41.031 42.059 0.009 0.000 0.896 517 L HN 0.256 nan 8.230 nan 0.000 0.433 518 T N -1.506 113.054 114.554 0.010 0.000 3.148 518 T HA -0.003 4.347 4.350 0.000 0.000 0.253 518 T C 0.784 175.492 174.700 0.013 0.000 1.134 518 T CA 0.272 62.379 62.100 0.011 0.000 1.051 518 T CB -0.225 68.648 68.868 0.008 0.000 0.959 518 T HN 0.210 nan 8.240 nan 0.000 0.525 519 T N 2.875 117.436 114.554 0.011 0.000 2.761 519 T HA 0.177 4.527 4.350 0.000 0.000 0.296 519 T C 0.726 175.438 174.700 0.020 0.000 0.934 519 T CA -0.330 61.775 62.100 0.008 0.000 1.091 519 T CB 1.052 69.919 68.868 -0.001 0.000 0.896 519 T HN 0.056 nan 8.240 nan 0.000 0.515 520 E N 0.972 121.189 120.200 0.028 0.000 2.511 520 E HA 0.426 4.776 4.350 0.000 0.000 0.209 520 E C 0.278 176.923 176.600 0.075 0.000 0.986 520 E CA -0.005 56.436 56.400 0.068 0.000 0.974 520 E CB 0.984 30.736 29.700 0.087 0.000 1.030 520 E HN 0.749 nan 8.360 nan 0.000 0.490 521 A N 0.259 123.060 122.820 -0.032 0.000 2.583 521 A HA 0.560 4.880 4.320 0.000 0.000 0.292 521 A C -1.382 176.080 177.584 -0.204 0.000 1.045 521 A CA -0.400 51.507 52.037 -0.216 0.000 0.672 521 A CB 1.274 20.090 19.000 -0.306 0.000 1.283 521 A HN 0.123 nan 8.150 nan 0.000 0.419 522 V N -0.866 118.878 119.914 -0.283 0.000 2.733 522 V HA 0.830 4.951 4.120 0.000 0.000 0.306 522 V C -1.251 174.717 176.094 -0.210 0.000 1.084 522 V CA -0.657 61.534 62.300 -0.181 0.000 0.905 522 V CB 1.553 33.310 31.823 -0.111 0.000 1.010 522 V HN 1.216 nan 8.190 nan 0.000 0.424 523 V N 5.126 124.952 119.914 -0.148 0.000 2.293 523 V HA 0.859 4.979 4.120 0.000 0.000 0.275 523 V C 0.792 176.828 176.094 -0.095 0.000 1.021 523 V CA 0.347 62.570 62.300 -0.129 0.000 0.815 523 V CB 0.554 32.316 31.823 -0.101 0.000 1.025 523 V HN 1.373 nan 8.190 nan 0.000 0.448 524 A N 4.006 126.766 122.820 -0.100 0.000 2.269 524 A HA 0.809 5.129 4.320 0.000 0.000 0.327 524 A C -0.002 177.483 177.584 -0.164 0.000 1.112 524 A CA -0.680 51.292 52.037 -0.108 0.000 0.865 524 A CB 0.755 19.707 19.000 -0.080 0.000 1.227 524 A HN 0.623 nan 8.150 nan 0.000 0.498 525 E N 0.650 120.686 120.200 -0.273 0.000 2.283 525 E HA 0.241 4.591 4.350 0.000 0.000 0.278 525 E C -0.673 175.658 176.600 -0.449 0.000 1.027 525 E CA -0.499 55.710 56.400 -0.318 0.000 0.843 525 E CB 1.445 30.959 29.700 -0.309 0.000 1.062 525 E HN 0.444 nan 8.360 nan 0.000 0.401 526 K N 3.268 123.525 120.400 -0.237 0.000 2.237 526 K HA 0.230 4.550 4.320 0.000 0.000 0.270 526 K C -2.247 174.279 176.600 -0.124 0.000 1.015 526 K CA -1.327 54.867 56.287 -0.153 0.000 0.949 526 K CB -0.032 32.426 32.500 -0.070 0.000 0.976 526 K HN 0.160 nan 8.250 nan 0.000 0.472 527 P HA 0.000 nan 4.420 nan 0.000 0.216 527 P CA 0.000 63.164 63.100 0.106 0.000 0.800 527 P CB 0.000 31.771 31.700 0.118 0.000 0.726