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 1iwa_1_C DATA FIRST_RESID 6 DATA SEQUENCE TRIKNSRYES GVIPYAMGYW NPDYQVKDTD VLALFRVTPQ PGVDPIEAAA DATA SEQUENCE AVAGESSTAT WTVVWTDLLT AADLYRAKAY KVDQVPNNPE QYFAYIAYEL DATA SEQUENCE DLFEEGSIAN LTASIIGNVF GFKAVKALRL EDMRLPLAYL KTFQGPATGV DATA SEQUENCE ILERERLDKF GRPLLGCTTK PKLGLSGKNY GRVVYEALKG GLDFVKDDEN DATA SEQUENCE INSQPFMRWR ERYLFTMEAV NKASAATGEV KGHYLNVTAA TMEEMYARAN DATA SEQUENCE FAKELGSVII MIDXLVIGYT AIQTMAKWAR DNDMILHLHR AGNSTYSRQK DATA SEQUENCE NHGMNFRVIC KWMRMAGVDH IHAGTVVGKL EGDPIITRGF YKTLLLPKLE DATA SEQUENCE RNLQEGLFFD MEWASLRKVM PVASGGIHAG QMHQLIHYLG EDVVLQFGGG DATA SEQUENCE TIGHPDGIQA GATANRVALE AMILARNENR DYLTEGPEIL REAAKTCGAL DATA SEQUENCE RTALDLWKDI TFNYTSTDTS DFV 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.668 174.700 -0.054 0.000 1.109 6 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 6 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 7 R N 1.100 121.556 120.500 -0.073 0.000 2.397 7 R HA 0.544 4.883 4.340 -0.002 0.000 0.241 7 R C 0.448 176.675 176.300 -0.122 0.000 0.914 7 R CA -0.314 55.724 56.100 -0.104 0.000 1.071 7 R CB -0.213 30.009 30.300 -0.131 0.000 1.116 7 R HN 0.524 nan 8.270 nan 0.000 0.524 8 I N 1.720 122.235 120.570 -0.092 0.000 2.880 8 I HA -0.129 4.040 4.170 -0.002 0.000 0.296 8 I C 0.709 176.786 176.117 -0.067 0.000 1.220 8 I CA 0.234 61.485 61.300 -0.081 0.000 1.435 8 I CB 0.287 38.259 38.000 -0.047 0.000 1.339 8 I HN -0.092 nan 8.210 nan 0.000 0.583 9 K N 5.426 125.792 120.400 -0.058 0.000 2.168 9 K HA 0.183 4.502 4.320 -0.002 0.000 0.258 9 K C -0.169 176.434 176.600 0.005 0.000 1.010 9 K CA -0.183 56.093 56.287 -0.018 0.000 0.929 9 K CB 0.521 33.036 32.500 0.025 0.000 0.998 9 K HN 0.579 nan 8.250 nan 0.000 0.479 10 N N 1.983 120.693 118.700 0.016 0.000 2.685 10 N HA 0.194 4.932 4.740 -0.002 0.000 0.252 10 N C -1.841 173.681 175.510 0.021 0.000 1.261 10 N CA 0.076 53.133 53.050 0.012 0.000 0.768 10 N CB 0.319 38.806 38.487 0.001 0.000 1.304 10 N HN 0.748 nan 8.380 nan 0.000 0.536 11 S N 1.894 117.607 115.700 0.022 0.000 3.102 11 S HA 0.161 4.629 4.470 -0.002 0.000 0.292 11 S C 0.687 175.258 174.600 -0.049 0.000 1.249 11 S CA -0.515 57.691 58.200 0.010 0.000 1.397 11 S CB 1.134 64.373 63.200 0.064 0.000 1.421 11 S HN 0.311 nan 8.310 nan 0.000 0.410 12 R N 0.878 121.299 120.500 -0.133 0.000 2.148 12 R HA 0.130 4.469 4.340 -0.002 0.000 0.227 12 R C 0.618 176.627 176.300 -0.484 0.000 1.103 12 R CA 1.771 57.649 56.100 -0.371 0.000 0.983 12 R CB -1.059 28.880 30.300 -0.602 0.000 0.874 12 R HN 0.730 nan 8.270 nan 0.000 0.451 13 Y N 0.962 121.276 120.300 0.023 0.000 2.683 13 Y HA 0.252 4.800 4.550 -0.003 0.000 0.297 13 Y C -0.406 175.528 175.900 0.057 0.000 1.147 13 Y CA -0.627 57.504 58.100 0.052 0.000 1.274 13 Y CB -0.201 38.316 38.460 0.096 0.000 1.143 13 Y HN 0.200 nan 8.280 nan 0.000 0.527 14 E N -0.031 120.224 120.200 0.092 0.000 2.227 14 E HA 0.338 4.686 4.350 -0.002 0.000 0.282 14 E C -0.279 176.343 176.600 0.037 0.000 1.015 14 E CA -0.649 55.789 56.400 0.064 0.000 0.823 14 E CB 0.960 30.675 29.700 0.025 0.000 1.081 14 E HN 0.028 nan 8.360 nan 0.000 0.396 15 S N 2.178 117.905 115.700 0.046 0.000 2.593 15 S HA 0.342 4.811 4.470 -0.002 0.000 0.303 15 S C 0.373 174.959 174.600 -0.024 0.000 1.267 15 S CA 0.659 58.867 58.200 0.014 0.000 1.047 15 S CB 0.155 63.368 63.200 0.022 0.000 0.777 15 S HN 0.963 nan 8.310 nan 0.000 0.498 16 G N 0.815 109.575 108.800 -0.067 0.000 2.317 16 G HA2 0.191 4.149 3.960 -0.002 0.000 0.445 16 G HA3 0.191 4.149 3.960 -0.002 0.000 0.445 16 G C -1.315 173.513 174.900 -0.119 0.000 1.486 16 G CA -0.967 44.089 45.100 -0.073 0.000 0.991 16 G HN 0.736 nan 8.290 nan 0.000 0.660 17 V N 1.476 121.334 119.914 -0.094 0.000 2.509 17 V HA 0.760 4.878 4.120 -0.002 0.000 0.284 17 V C 0.896 176.943 176.094 -0.079 0.000 1.047 17 V CA -0.019 62.220 62.300 -0.101 0.000 0.952 17 V CB 1.032 32.858 31.823 0.005 0.000 0.988 17 V HN 1.040 nan 8.190 nan 0.000 0.469 18 I N 2.380 122.881 120.570 -0.116 0.000 2.894 18 I HA 0.674 4.842 4.170 -0.002 0.000 0.302 18 I C -2.751 173.284 176.117 -0.137 0.000 1.188 18 I CA -2.535 58.708 61.300 -0.096 0.000 1.014 18 I CB 2.555 40.502 38.000 -0.089 0.000 1.242 18 I HN 0.390 nan 8.210 nan 0.000 0.430 19 P HA 0.015 nan 4.420 nan 0.000 0.267 19 P C -0.142 177.139 177.300 -0.032 0.000 1.200 19 P CA 0.306 63.368 63.100 -0.064 0.000 0.772 19 P CB 0.530 32.231 31.700 0.003 0.000 0.855 20 Y N 1.824 122.187 120.300 0.105 0.000 2.207 20 Y HA -0.143 4.405 4.550 -0.002 0.000 0.287 20 Y C 2.564 178.592 175.900 0.214 0.000 1.156 20 Y CA 1.832 60.042 58.100 0.183 0.000 1.182 20 Y CB -1.393 37.123 38.460 0.094 0.000 0.979 20 Y HN 0.420 nan 8.280 nan 0.000 0.521 21 A N 0.297 123.281 122.820 0.275 0.000 2.081 21 A HA -0.093 4.225 4.320 -0.002 0.000 0.213 21 A C 1.535 179.240 177.584 0.203 0.000 1.374 21 A CA 0.596 52.778 52.037 0.241 0.000 1.203 21 A CB -1.631 17.418 19.000 0.083 0.000 0.786 21 A HN 0.616 nan 8.150 nan 0.000 0.535 22 M N -2.679 116.940 119.600 0.031 0.000 2.679 22 M HA -0.389 4.090 4.480 -0.002 0.000 0.134 22 M C 1.355 177.486 176.300 -0.281 0.000 0.700 22 M CA 1.565 56.826 55.300 -0.065 0.000 0.429 22 M CB -1.347 31.323 32.600 0.117 0.000 1.602 22 M HN 1.314 nan 8.290 nan 0.000 0.435 23 G N -2.294 106.376 108.800 -0.217 0.000 2.184 23 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.206 23 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.206 23 G C 0.062 174.752 174.900 -0.350 0.000 0.995 23 G CA 0.106 45.024 45.100 -0.302 0.000 0.651 23 G HN 0.507 nan 8.290 nan 0.000 0.511 24 Y N -0.494 119.863 120.300 0.096 0.000 2.490 24 Y HA 0.360 4.908 4.550 -0.003 0.000 0.281 24 Y C 1.247 177.249 175.900 0.169 0.000 1.174 24 Y CA -0.221 57.930 58.100 0.085 0.000 1.295 24 Y CB 0.339 38.855 38.460 0.093 0.000 1.062 24 Y HN 0.452 nan 8.280 nan 0.000 0.522 25 W N 1.970 123.315 121.300 0.074 0.000 2.499 25 W HA 0.382 5.040 4.660 -0.003 0.000 0.320 25 W C -1.234 175.314 176.519 0.048 0.000 1.010 25 W CA -0.796 56.585 57.345 0.060 0.000 1.267 25 W CB 1.264 30.759 29.460 0.057 0.000 1.316 25 W HN -0.151 nan 8.180 nan 0.000 0.431 26 N N 8.427 126.713 118.700 -0.690 0.000 2.675 26 N HA 0.194 4.933 4.740 -0.002 0.000 0.254 26 N C -1.829 173.319 175.510 -0.603 0.000 1.224 26 N CA -1.703 51.007 53.050 -0.568 0.000 0.777 26 N CB 1.646 40.012 38.487 -0.202 0.000 1.256 26 N HN 0.168 nan 8.380 nan 0.000 0.531 27 P HA 0.022 nan 4.420 nan 0.000 0.231 27 P C -0.337 176.870 177.300 -0.154 0.000 1.158 27 P CA 0.896 63.722 63.100 -0.456 0.000 0.763 27 P CB 0.488 31.998 31.700 -0.316 0.000 0.805 28 D N -2.474 117.846 120.400 -0.134 0.000 2.369 28 D HA -0.003 4.636 4.640 -0.002 0.000 0.211 28 D C 0.392 176.656 176.300 -0.061 0.000 1.077 28 D CA -0.297 53.659 54.000 -0.074 0.000 0.842 28 D CB -0.507 40.253 40.800 -0.067 0.000 0.947 28 D HN 0.099 nan 8.370 nan 0.000 0.509 29 Y N 2.527 122.732 120.300 -0.158 0.000 2.717 29 Y HA -0.019 4.530 4.550 -0.002 0.000 0.330 29 Y C 0.055 175.829 175.900 -0.210 0.000 1.217 29 Y CA 0.028 58.026 58.100 -0.169 0.000 1.506 29 Y CB 0.383 38.741 38.460 -0.170 0.000 1.268 29 Y HN -0.104 nan 8.280 nan 0.000 0.561 30 Q N 6.051 125.309 119.800 -0.903 0.000 2.368 30 Q HA 0.258 4.597 4.340 -0.002 0.000 0.256 30 Q C -0.563 174.858 176.000 -0.966 0.000 0.980 30 Q CA -0.611 54.773 55.803 -0.698 0.000 0.887 30 Q CB 1.315 29.794 28.738 -0.432 0.000 1.221 30 Q HN 0.568 nan 8.270 nan 0.000 0.458 31 V N 3.701 123.229 119.914 -0.642 0.000 2.617 31 V HA -0.107 4.012 4.120 -0.002 0.000 0.304 31 V C 0.725 176.675 176.094 -0.241 0.000 1.040 31 V CA 0.642 62.721 62.300 -0.369 0.000 1.149 31 V CB -0.075 31.601 31.823 -0.245 0.000 0.914 31 V HN 0.520 nan 8.190 nan 0.000 0.487 32 K N 3.600 123.928 120.400 -0.120 0.000 2.118 32 K HA 0.288 4.607 4.320 -0.002 0.000 0.267 32 K C 0.347 176.931 176.600 -0.026 0.000 0.991 32 K CA -0.786 55.460 56.287 -0.068 0.000 0.916 32 K CB 0.943 33.435 32.500 -0.013 0.000 1.041 32 K HN 0.481 nan 8.250 nan 0.000 0.455 33 D N 0.856 121.241 120.400 -0.026 0.000 2.351 33 D HA -0.111 4.527 4.640 -0.002 0.000 0.216 33 D C 1.437 177.739 176.300 0.003 0.000 0.968 33 D CA 1.352 55.343 54.000 -0.015 0.000 0.899 33 D CB 0.032 40.824 40.800 -0.012 0.000 0.907 33 D HN 0.677 nan 8.370 nan 0.000 0.514 34 T N -2.728 111.839 114.554 0.022 0.000 3.060 34 T HA 0.029 4.377 4.350 -0.002 0.000 0.249 34 T C 0.591 175.325 174.700 0.057 0.000 1.079 34 T CA -0.471 61.657 62.100 0.047 0.000 1.013 34 T CB 0.381 69.287 68.868 0.063 0.000 0.975 34 T HN -0.213 nan 8.240 nan 0.000 0.518 35 D N 1.708 122.144 120.400 0.061 0.000 2.382 35 D HA 0.319 4.957 4.640 -0.002 0.000 0.240 35 D C -0.330 175.983 176.300 0.023 0.000 1.146 35 D CA -0.269 53.789 54.000 0.097 0.000 0.897 35 D CB 1.424 42.307 40.800 0.138 0.000 1.197 35 D HN 0.040 nan 8.370 nan 0.000 0.432 36 V N 2.740 122.684 119.914 0.051 0.000 2.394 36 V HA 0.296 4.415 4.120 -0.002 0.000 0.282 36 V C 0.252 176.387 176.094 0.068 0.000 1.031 36 V CA -0.566 61.663 62.300 -0.120 0.000 0.881 36 V CB 0.932 32.485 31.823 -0.451 0.000 0.982 36 V HN 0.258 nan 8.190 nan 0.000 0.451 37 L N 4.443 125.594 121.223 -0.120 0.000 2.334 37 L HA 0.941 5.279 4.340 -0.002 0.000 0.273 37 L C 0.054 176.838 176.870 -0.144 0.000 1.013 37 L CA -0.537 54.252 54.840 -0.086 0.000 0.816 37 L CB 1.901 43.714 42.059 -0.410 0.000 1.278 37 L HN 0.694 nan 8.230 nan 0.000 0.431 38 A N 2.802 125.722 122.820 0.167 0.000 2.449 38 A HA 0.800 5.118 4.320 -0.002 0.000 0.302 38 A C -1.582 176.086 177.584 0.141 0.000 1.048 38 A CA -0.455 51.645 52.037 0.104 0.000 0.708 38 A CB 1.896 20.951 19.000 0.092 0.000 1.274 38 A HN 0.615 nan 8.150 nan 0.000 0.410 39 L N 1.910 123.074 121.223 -0.098 0.000 2.343 39 L HA 0.798 5.137 4.340 -0.002 0.000 0.278 39 L C -1.729 174.878 176.870 -0.439 0.000 0.996 39 L CA -0.202 54.394 54.840 -0.406 0.000 0.831 39 L CB 0.600 42.106 42.059 -0.922 0.000 1.232 39 L HN 0.608 nan 8.230 nan 0.000 0.413 40 F N 3.394 123.235 119.950 -0.181 0.000 2.470 40 F HA 0.562 5.087 4.527 -0.002 0.000 0.329 40 F C 0.381 176.175 175.800 -0.011 0.000 1.072 40 F CA -0.556 57.390 58.000 -0.091 0.000 0.989 40 F CB 1.438 40.381 39.000 -0.094 0.000 1.193 40 F HN 0.370 nan 8.300 nan 0.000 0.481 41 R N 2.534 123.184 120.500 0.250 0.000 2.278 41 R HA 0.551 4.890 4.340 -0.002 0.000 0.322 41 R C -1.806 174.562 176.300 0.113 0.000 1.058 41 R CA -0.304 55.916 56.100 0.199 0.000 0.991 41 R CB 0.450 30.875 30.300 0.210 0.000 1.140 41 R HN 0.542 nan 8.270 nan 0.000 0.518 42 V N 3.386 123.351 119.914 0.085 0.000 2.509 42 V HA 0.311 4.430 4.120 -0.002 0.000 0.284 42 V C 0.222 176.371 176.094 0.092 0.000 1.047 42 V CA -0.331 61.993 62.300 0.040 0.000 0.952 42 V CB 1.767 33.581 31.823 -0.015 0.000 0.988 42 V HN 0.704 nan 8.190 nan 0.000 0.469 43 T N 6.410 121.004 114.554 0.066 0.000 3.141 43 T HA 0.318 4.667 4.350 -0.002 0.000 0.377 43 T C -2.601 172.134 174.700 0.059 0.000 1.258 43 T CA -0.848 61.304 62.100 0.086 0.000 1.263 43 T CB 1.240 70.153 68.868 0.074 0.000 1.066 43 T HN 0.530 nan 8.240 nan 0.000 0.546 44 P HA 0.142 nan 4.420 nan 0.000 0.274 44 P C -0.221 177.095 177.300 0.027 0.000 1.237 44 P CA -0.552 62.554 63.100 0.010 0.000 0.793 44 P CB 0.840 32.512 31.700 -0.047 0.000 0.977 45 Q N 1.804 121.617 119.800 0.022 0.000 2.432 45 Q HA 0.129 4.467 4.340 -0.002 0.000 0.264 45 Q C -1.736 174.274 176.000 0.015 0.000 1.035 45 Q CA -1.124 54.691 55.803 0.020 0.000 0.908 45 Q CB -0.501 28.248 28.738 0.017 0.000 1.280 45 Q HN 0.410 nan 8.270 nan 0.000 0.455 46 P HA -0.036 nan 4.420 nan 0.000 0.264 46 P C 0.450 177.753 177.300 0.006 0.000 1.193 46 P CA 0.844 63.951 63.100 0.013 0.000 0.763 46 P CB 0.562 32.269 31.700 0.011 0.000 0.810 47 G N 1.665 110.467 108.800 0.002 0.000 2.232 47 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.226 47 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.226 47 G C -0.157 174.736 174.900 -0.012 0.000 0.996 47 G CA -0.156 44.941 45.100 -0.003 0.000 0.626 47 G HN 0.538 nan 8.290 nan 0.000 0.509 48 V N 2.207 122.112 119.914 -0.015 0.000 2.406 48 V HA 0.474 4.592 4.120 -0.002 0.000 0.272 48 V C 0.308 176.356 176.094 -0.076 0.000 1.043 48 V CA -0.625 61.657 62.300 -0.030 0.000 0.915 48 V CB 1.638 33.453 31.823 -0.014 0.000 0.988 48 V HN 0.364 nan 8.190 nan 0.000 0.466 49 D N 8.289 128.632 120.400 -0.095 0.000 2.434 49 D HA 0.082 4.721 4.640 -0.002 0.000 0.252 49 D C -0.964 175.187 176.300 -0.249 0.000 1.185 49 D CA -1.685 52.219 54.000 -0.161 0.000 0.886 49 D CB 1.661 42.372 40.800 -0.148 0.000 1.148 49 D HN 0.254 nan 8.370 nan 0.000 0.483 50 P HA -0.178 nan 4.420 nan 0.000 0.216 50 P C 1.847 178.863 177.300 -0.473 0.000 1.150 50 P CA 1.021 63.792 63.100 -0.548 0.000 0.843 50 P CB 0.311 31.338 31.700 -1.123 0.000 0.787 51 I N -0.015 120.242 120.570 -0.521 0.000 2.226 51 I HA -0.221 3.948 4.170 -0.002 0.000 0.245 51 I C 2.664 178.483 176.117 -0.497 0.000 1.100 51 I CA 1.617 62.483 61.300 -0.724 0.000 1.374 51 I CB -0.602 36.799 38.000 -0.999 0.000 1.057 51 I HN 0.002 nan 8.210 nan 0.000 0.413 52 E N 1.435 121.445 120.200 -0.316 0.000 2.208 52 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 52 E C 1.984 178.520 176.600 -0.108 0.000 0.988 52 E CA 1.382 57.700 56.400 -0.135 0.000 0.828 52 E CB -0.027 29.634 29.700 -0.065 0.000 0.763 52 E HN 0.416 nan 8.360 nan 0.000 0.478 53 A N 0.919 123.631 122.820 -0.180 0.000 1.854 53 A HA 0.099 4.418 4.320 -0.002 0.000 0.214 53 A C 2.487 179.919 177.584 -0.254 0.000 1.192 53 A CA 1.743 53.666 52.037 -0.190 0.000 0.611 53 A CB -1.158 17.729 19.000 -0.188 0.000 0.832 53 A HN 0.376 nan 8.150 nan 0.000 0.442 54 A N 0.091 122.768 122.820 -0.237 0.000 1.892 54 A HA 0.038 4.356 4.320 -0.002 0.000 0.218 54 A C 2.502 179.989 177.584 -0.161 0.000 1.188 54 A CA 2.520 54.446 52.037 -0.185 0.000 0.631 54 A CB -1.137 17.804 19.000 -0.097 0.000 0.822 54 A HN 1.169 nan 8.150 nan 0.000 0.447 55 A N -0.554 122.214 122.820 -0.087 0.000 1.972 55 A HA 0.186 4.505 4.320 -0.002 0.000 0.219 55 A C 2.430 179.863 177.584 -0.251 0.000 1.169 55 A CA 1.999 54.047 52.037 0.018 0.000 0.635 55 A CB -0.819 18.294 19.000 0.190 0.000 0.810 55 A HN 1.073 nan 8.150 nan 0.000 0.446 56 A N -0.691 121.857 122.820 -0.452 0.000 1.929 56 A HA 0.085 4.403 4.320 -0.002 0.000 0.216 56 A C 2.171 179.128 177.584 -1.045 0.000 1.176 56 A CA 1.523 52.904 52.037 -1.094 0.000 0.628 56 A CB -0.720 17.798 19.000 -0.803 0.000 0.816 56 A HN 0.341 nan 8.150 nan 0.000 0.444 57 V N -0.123 119.351 119.914 -0.733 0.000 2.427 57 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 57 V C 3.014 178.796 176.094 -0.520 0.000 1.051 57 V CA 1.835 63.714 62.300 -0.702 0.000 1.048 57 V CB -1.064 30.310 31.823 -0.749 0.000 0.666 57 V HN 0.595 nan 8.190 nan 0.000 0.456 58 A N 0.357 122.934 122.820 -0.405 0.000 1.898 58 A HA -0.016 4.302 4.320 -0.002 0.000 0.216 58 A C 2.370 179.694 177.584 -0.434 0.000 1.181 58 A CA 1.820 53.690 52.037 -0.278 0.000 0.620 58 A CB -1.075 17.855 19.000 -0.116 0.000 0.819 58 A HN 0.502 nan 8.150 nan 0.000 0.442 59 G N -0.613 107.691 108.800 -0.825 0.000 2.434 59 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.214 59 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.214 59 G C 1.291 175.777 174.900 -0.690 0.000 1.202 59 G CA 0.779 45.044 45.100 -1.393 0.000 0.788 59 G HN 0.402 nan 8.290 nan 0.000 0.539 60 E N 0.926 120.744 120.200 -0.638 0.000 2.401 60 E HA -0.086 4.262 4.350 -0.002 0.000 0.199 60 E C 2.393 178.884 176.600 -0.181 0.000 1.023 60 E CA 1.089 57.277 56.400 -0.354 0.000 0.859 60 E CB -0.064 29.340 29.700 -0.493 0.000 0.780 60 E HN 0.556 nan 8.360 nan 0.000 0.523 61 S N -1.302 114.308 115.700 -0.151 0.000 2.575 61 S HA 0.180 4.648 4.470 -0.002 0.000 0.237 61 S C 1.200 175.885 174.600 0.141 0.000 0.975 61 S CA 0.303 58.525 58.200 0.037 0.000 0.960 61 S CB 0.327 63.610 63.200 0.139 0.000 0.822 61 S HN 0.132 nan 8.310 nan 0.000 0.472 62 S N 1.096 116.827 115.700 0.052 0.000 4.567 62 S HA 0.205 4.674 4.470 -0.002 0.000 0.167 62 S C 1.162 175.790 174.600 0.047 0.000 1.007 62 S CA 0.608 58.865 58.200 0.095 0.000 1.212 62 S CB -0.051 63.244 63.200 0.159 0.000 1.741 62 S HN 0.685 nan 8.310 nan 0.000 0.689 63 T N -0.629 113.974 114.554 0.082 0.000 3.130 63 T HA 0.704 5.052 4.350 -0.002 0.000 0.288 63 T C 0.324 175.115 174.700 0.151 0.000 0.936 63 T CA 0.364 62.533 62.100 0.115 0.000 0.897 63 T CB 0.329 69.305 68.868 0.181 0.000 1.178 63 T HN 0.778 nan 8.240 nan 0.000 0.543 64 A N 0.860 123.734 122.820 0.089 0.000 2.247 64 A HA 0.912 5.230 4.320 -0.002 0.000 0.313 64 A C 0.173 177.848 177.584 0.151 0.000 1.109 64 A CA -0.472 51.659 52.037 0.156 0.000 0.890 64 A CB 1.273 20.309 19.000 0.059 0.000 1.239 64 A HN 0.434 nan 8.150 nan 0.000 0.506 65 T N -1.896 112.791 114.554 0.223 0.000 2.769 65 T HA 0.403 4.751 4.350 -0.002 0.000 0.306 65 T C 0.288 175.147 174.700 0.264 0.000 1.400 65 T CA 0.072 62.322 62.100 0.251 0.000 1.007 65 T CB 0.520 69.459 68.868 0.118 0.000 1.392 65 T HN 1.074 nan 8.240 nan 0.000 0.500 66 W N 1.728 123.148 121.300 0.200 0.000 2.424 66 W HA 0.176 4.835 4.660 -0.002 0.000 0.264 66 W C 0.259 176.765 176.519 -0.021 0.000 1.229 66 W CA 0.985 58.395 57.345 0.107 0.000 1.208 66 W CB -1.221 28.299 29.460 0.100 0.000 1.127 66 W HN 0.616 nan 8.180 nan 0.000 0.588 67 T N 0.188 114.314 114.554 -0.713 0.000 2.883 67 T HA 0.421 4.770 4.350 -0.002 0.000 0.301 67 T C -0.672 173.797 174.700 -0.384 0.000 1.158 67 T CA -0.570 61.109 62.100 -0.702 0.000 1.007 67 T CB 1.942 70.024 68.868 -1.311 0.000 1.186 67 T HN -0.225 nan 8.240 nan 0.000 0.499 68 V N 3.775 123.543 119.914 -0.243 0.000 2.585 68 V HA 0.383 4.501 4.120 -0.002 0.000 0.296 68 V C 0.362 176.430 176.094 -0.044 0.000 1.035 68 V CA -0.028 62.215 62.300 -0.094 0.000 1.084 68 V CB 0.662 32.450 31.823 -0.058 0.000 0.953 68 V HN 0.698 nan 8.190 nan 0.000 0.483 69 V N 4.067 123.995 119.914 0.024 0.000 2.531 69 V HA 0.429 4.548 4.120 -0.002 0.000 0.301 69 V C 0.713 176.845 176.094 0.063 0.000 1.034 69 V CA -0.898 61.399 62.300 -0.006 0.000 0.865 69 V CB 1.592 33.340 31.823 -0.124 0.000 0.995 69 V HN 0.992 nan 8.190 nan 0.000 0.424 70 W N 3.115 124.446 121.300 0.051 0.000 2.392 70 W HA -0.120 4.540 4.660 0.000 0.000 0.279 70 W C 1.452 177.920 176.519 -0.086 0.000 1.225 70 W CA 1.542 58.890 57.345 0.004 0.000 1.233 70 W CB -1.663 27.796 29.460 -0.003 0.000 1.122 70 W HN 0.778 nan 8.180 nan 0.000 0.561 71 T N -0.941 113.053 114.554 -0.934 0.000 2.918 71 T HA -0.268 4.080 4.350 -0.002 0.000 0.271 71 T C 1.117 175.605 174.700 -0.353 0.000 1.104 71 T CA 1.781 63.364 62.100 -0.862 0.000 1.114 71 T CB -0.625 67.761 68.868 -0.803 0.000 0.855 71 T HN -0.055 nan 8.240 nan 0.000 0.518 72 D N 1.304 121.566 120.400 -0.229 0.000 2.133 72 D HA -0.054 4.584 4.640 -0.002 0.000 0.195 72 D C 1.872 178.051 176.300 -0.202 0.000 0.997 72 D CA 0.572 54.493 54.000 -0.132 0.000 0.840 72 D CB -0.369 40.432 40.800 0.002 0.000 0.947 72 D HN 0.242 nan 8.370 nan 0.000 0.452 73 L N 0.268 121.289 121.223 -0.336 0.000 2.263 73 L HA -0.115 4.223 4.340 -0.002 0.000 0.216 73 L C 1.971 178.785 176.870 -0.094 0.000 1.111 73 L CA 1.007 55.689 54.840 -0.264 0.000 0.773 73 L CB -0.910 41.021 42.059 -0.213 0.000 0.906 73 L HN 0.190 nan 8.230 nan 0.000 0.439 74 L N -1.134 120.047 121.223 -0.070 0.000 2.612 74 L HA 0.045 4.383 4.340 -0.002 0.000 0.230 74 L C 0.878 177.745 176.870 -0.004 0.000 1.140 74 L CA 0.103 54.929 54.840 -0.024 0.000 0.896 74 L CB -0.680 41.353 42.059 -0.043 0.000 1.065 74 L HN 0.386 nan 8.230 nan 0.000 0.447 75 T N -4.747 109.810 114.554 0.005 0.000 2.804 75 T HA 0.599 4.948 4.350 -0.002 0.000 0.290 75 T C 0.005 174.732 174.700 0.046 0.000 1.099 75 T CA -0.364 61.797 62.100 0.102 0.000 1.011 75 T CB 2.172 71.157 68.868 0.194 0.000 1.291 75 T HN -0.094 nan 8.240 nan 0.000 0.523 76 A N 0.431 123.256 122.820 0.007 0.000 3.117 76 A HA 0.672 4.991 4.320 -0.002 0.000 0.255 76 A C 1.915 179.294 177.584 -0.342 0.000 1.583 76 A CA 0.176 52.041 52.037 -0.287 0.000 1.234 76 A CB -1.559 17.105 19.000 -0.560 0.000 1.076 76 A HN 1.314 nan 8.150 nan 0.000 0.653 77 A N 0.674 123.456 122.820 -0.064 0.000 1.940 77 A HA -0.286 4.033 4.320 -0.002 0.000 0.221 77 A C 1.586 179.144 177.584 -0.044 0.000 1.190 77 A CA 2.412 54.462 52.037 0.023 0.000 0.647 77 A CB -0.578 18.460 19.000 0.065 0.000 0.821 77 A HN 0.581 nan 8.150 nan 0.000 0.457 78 D N -0.825 119.528 120.400 -0.080 0.000 2.263 78 D HA -0.104 4.535 4.640 -0.002 0.000 0.208 78 D C 1.682 177.914 176.300 -0.114 0.000 0.971 78 D CA 0.821 54.771 54.000 -0.084 0.000 0.867 78 D CB -0.046 40.718 40.800 -0.062 0.000 0.929 78 D HN 0.382 nan 8.370 nan 0.000 0.492 79 L N -0.646 120.450 121.223 -0.211 0.000 2.221 79 L HA -0.044 4.294 4.340 -0.002 0.000 0.202 79 L C 1.386 178.175 176.870 -0.136 0.000 1.074 79 L CA 1.137 55.843 54.840 -0.224 0.000 0.795 79 L CB -0.441 41.391 42.059 -0.378 0.000 0.960 79 L HN 0.035 nan 8.230 nan 0.000 0.458 80 Y N 0.927 121.227 120.300 -0.001 0.000 2.293 80 Y HA -0.003 4.546 4.550 -0.003 0.000 0.291 80 Y C 1.305 177.219 175.900 0.023 0.000 1.137 80 Y CA -0.068 58.032 58.100 0.001 0.000 1.202 80 Y CB -0.726 37.730 38.460 -0.005 0.000 0.990 80 Y HN 0.085 nan 8.280 nan 0.000 0.537 81 R N 1.005 121.598 120.500 0.155 0.000 2.522 81 R HA 0.294 4.632 4.340 -0.002 0.000 0.284 81 R C 0.311 176.659 176.300 0.081 0.000 1.032 81 R CA 0.103 56.306 56.100 0.172 0.000 1.049 81 R CB 0.299 30.562 30.300 -0.061 0.000 0.956 81 R HN 0.130 nan 8.270 nan 0.000 0.422 82 A N 4.013 126.910 122.820 0.129 0.000 2.371 82 A HA 0.241 4.559 4.320 -0.002 0.000 0.257 82 A C -0.339 177.189 177.584 -0.093 0.000 1.089 82 A CA -0.438 51.517 52.037 -0.137 0.000 0.794 82 A CB 0.507 19.254 19.000 -0.423 0.000 1.029 82 A HN 0.547 nan 8.150 nan 0.000 0.488 83 K N 1.370 121.610 120.400 -0.266 0.000 2.323 83 K HA 0.601 4.920 4.320 -0.002 0.000 0.259 83 K C -0.692 175.903 176.600 -0.008 0.000 0.947 83 K CA -0.343 55.835 56.287 -0.182 0.000 0.819 83 K CB 1.701 33.922 32.500 -0.464 0.000 1.109 83 K HN 0.662 nan 8.250 nan 0.000 0.429 84 A N 3.193 126.084 122.820 0.119 0.000 2.354 84 A HA 0.351 4.670 4.320 -0.002 0.000 0.281 84 A C 0.016 177.692 177.584 0.153 0.000 1.174 84 A CA -0.419 51.756 52.037 0.230 0.000 0.828 84 A CB -0.374 18.881 19.000 0.426 0.000 1.099 84 A HN 0.836 nan 8.150 nan 0.000 0.516 85 Y N 0.794 121.134 120.300 0.067 0.000 2.453 85 Y HA 0.542 5.090 4.550 -0.003 0.000 0.247 85 Y C 0.285 176.176 175.900 -0.015 0.000 1.124 85 Y CA -0.359 57.667 58.100 -0.122 0.000 1.243 85 Y CB 0.232 38.707 38.460 0.026 0.000 1.213 85 Y HN 0.475 nan 8.280 nan 0.000 0.523 86 K N 0.938 121.319 120.400 -0.031 0.000 2.543 86 K HA 0.634 4.953 4.320 -0.002 0.000 0.255 86 K C -2.301 174.507 176.600 0.347 0.000 0.934 86 K CA -0.767 55.598 56.287 0.129 0.000 0.810 86 K CB 2.626 34.997 32.500 -0.214 0.000 1.315 86 K HN -0.075 nan 8.250 nan 0.000 0.433 87 V N 3.508 123.648 119.914 0.375 0.000 2.488 87 V HA 0.338 4.457 4.120 -0.002 0.000 0.293 87 V C -1.245 175.037 176.094 0.313 0.000 1.027 87 V CA -0.923 61.564 62.300 0.311 0.000 0.862 87 V CB 1.662 33.561 31.823 0.126 0.000 1.008 87 V HN 0.762 nan 8.190 nan 0.000 0.428 88 D N 2.547 123.180 120.400 0.388 0.000 2.269 88 D HA 0.438 5.076 4.640 -0.002 0.000 0.244 88 D C -0.247 176.230 176.300 0.294 0.000 0.992 88 D CA -0.486 53.729 54.000 0.357 0.000 0.894 88 D CB 2.248 43.317 40.800 0.449 0.000 1.248 88 D HN 0.555 nan 8.370 nan 0.000 0.468 89 Q N 0.486 120.388 119.800 0.170 0.000 2.288 89 Q HA 0.323 4.662 4.340 -0.002 0.000 0.254 89 Q C -0.811 175.080 176.000 -0.183 0.000 0.932 89 Q CA -0.506 55.231 55.803 -0.109 0.000 0.902 89 Q CB 1.029 29.702 28.738 -0.107 0.000 1.203 89 Q HN 0.200 nan 8.270 nan 0.000 0.415 90 V N 8.153 127.794 119.914 -0.456 0.000 2.529 90 V HA -0.014 4.105 4.120 -0.002 0.000 0.292 90 V C -1.490 174.435 176.094 -0.282 0.000 1.028 90 V CA -0.900 61.104 62.300 -0.493 0.000 1.074 90 V CB 0.632 32.045 31.823 -0.685 0.000 0.958 90 V HN 0.956 nan 8.190 nan 0.000 0.481 91 P HA -0.252 nan 4.420 nan 0.000 0.220 91 P C 0.247 177.433 177.300 -0.190 0.000 0.885 91 P CA 1.988 64.935 63.100 -0.256 0.000 1.045 91 P CB -0.008 31.406 31.700 -0.477 0.000 0.724 92 N N -1.237 117.353 118.700 -0.183 0.000 2.908 92 N HA 0.207 4.945 4.740 -0.002 0.000 0.316 92 N C -0.593 174.836 175.510 -0.135 0.000 1.619 92 N CA -0.182 52.787 53.050 -0.134 0.000 1.045 92 N CB -0.229 38.196 38.487 -0.103 0.000 1.357 92 N HN 0.063 nan 8.380 nan 0.000 0.501 93 N N 0.704 119.298 118.700 -0.178 0.000 2.572 93 N HA 0.156 4.894 4.740 -0.002 0.000 0.287 93 N C -2.457 172.903 175.510 -0.250 0.000 1.136 93 N CA -1.329 51.609 53.050 -0.186 0.000 0.900 93 N CB 2.150 40.519 38.487 -0.198 0.000 1.484 93 N HN -0.001 nan 8.380 nan 0.000 0.526 94 P HA 0.087 nan 4.420 nan 0.000 0.241 94 P C 0.097 177.272 177.300 -0.209 0.000 1.191 94 P CA 0.815 63.800 63.100 -0.192 0.000 0.771 94 P CB 0.635 32.278 31.700 -0.095 0.000 0.929 95 E N -0.821 119.262 120.200 -0.195 0.000 2.489 95 E HA 0.098 4.447 4.350 -0.002 0.000 0.204 95 E C 0.549 177.072 176.600 -0.129 0.000 1.006 95 E CA 0.044 56.385 56.400 -0.098 0.000 0.936 95 E CB 0.347 30.023 29.700 -0.039 0.000 1.002 95 E HN 0.440 nan 8.360 nan 0.000 0.488 96 Q N -0.092 119.489 119.800 -0.365 0.000 2.351 96 Q HA 0.521 4.860 4.340 -0.002 0.000 0.273 96 Q C -1.325 174.255 176.000 -0.700 0.000 1.077 96 Q CA -0.721 54.884 55.803 -0.331 0.000 0.843 96 Q CB 1.888 30.457 28.738 -0.280 0.000 1.367 96 Q HN -0.002 nan 8.270 nan 0.000 0.449 97 Y N -0.323 119.829 120.300 -0.247 0.000 2.571 97 Y HA 0.464 5.013 4.550 -0.002 0.000 0.341 97 Y C -1.142 174.629 175.900 -0.214 0.000 1.076 97 Y CA -1.012 56.953 58.100 -0.226 0.000 1.029 97 Y CB 1.217 39.624 38.460 -0.088 0.000 1.308 97 Y HN 0.477 nan 8.280 nan 0.000 0.461 98 F N 1.710 121.768 119.950 0.180 0.000 2.385 98 F HA 0.694 5.220 4.527 -0.003 0.000 0.360 98 F C 0.225 176.056 175.800 0.052 0.000 1.122 98 F CA -1.252 56.763 58.000 0.024 0.000 1.090 98 F CB 1.104 40.102 39.000 -0.003 0.000 1.150 98 F HN 0.515 nan 8.300 nan 0.000 0.472 99 A N 4.511 127.434 122.820 0.171 0.000 2.271 99 A HA 0.642 4.961 4.320 -0.002 0.000 0.317 99 A C -1.539 176.071 177.584 0.043 0.000 1.245 99 A CA -0.499 51.631 52.037 0.155 0.000 0.857 99 A CB -0.012 19.057 19.000 0.115 0.000 1.175 99 A HN 0.567 nan 8.150 nan 0.000 0.512 100 Y N 2.144 122.403 120.300 -0.069 0.000 2.327 100 Y HA 0.550 5.098 4.550 -0.003 0.000 0.336 100 Y C 0.277 176.024 175.900 -0.255 0.000 1.035 100 Y CA -0.253 57.715 58.100 -0.220 0.000 1.165 100 Y CB 0.948 39.007 38.460 -0.668 0.000 1.181 100 Y HN 0.475 nan 8.280 nan 0.000 0.494 101 I N 2.821 123.516 120.570 0.209 0.000 2.545 101 I HA 0.676 4.845 4.170 -0.002 0.000 0.292 101 I C -0.569 175.725 176.117 0.296 0.000 1.040 101 I CA -1.178 60.243 61.300 0.201 0.000 1.068 101 I CB 1.995 40.071 38.000 0.127 0.000 1.251 101 I HN 0.623 nan 8.210 nan 0.000 0.424 102 A N 5.747 128.670 122.820 0.171 0.000 2.304 102 A HA 0.802 5.121 4.320 -0.002 0.000 0.323 102 A C -1.571 175.913 177.584 -0.167 0.000 1.195 102 A CA -0.275 51.828 52.037 0.110 0.000 0.826 102 A CB 0.535 19.584 19.000 0.081 0.000 1.184 102 A HN 0.577 nan 8.150 nan 0.000 0.496 103 Y N 0.496 120.883 120.300 0.145 0.000 2.409 103 Y HA 0.477 5.025 4.550 -0.003 0.000 0.343 103 Y C 0.377 176.399 175.900 0.204 0.000 0.973 103 Y CA -0.871 57.342 58.100 0.190 0.000 1.064 103 Y CB 1.620 40.310 38.460 0.383 0.000 1.207 103 Y HN 0.830 nan 8.280 nan 0.000 0.452 104 E N 2.543 122.914 120.200 0.285 0.000 2.392 104 E HA 0.041 4.390 4.350 -0.002 0.000 0.264 104 E C 0.554 177.326 176.600 0.286 0.000 1.024 104 E CA 0.112 56.653 56.400 0.234 0.000 0.903 104 E CB 0.737 30.550 29.700 0.187 0.000 0.963 104 E HN 0.837 nan 8.360 nan 0.000 0.432 105 L N 3.261 124.630 121.223 0.244 0.000 2.042 105 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 105 L C 0.802 177.813 176.870 0.235 0.000 1.076 105 L CA 1.823 56.819 54.840 0.259 0.000 0.749 105 L CB -0.233 41.931 42.059 0.174 0.000 0.893 105 L HN 0.663 nan 8.230 nan 0.000 0.432 106 D N -0.141 120.356 120.400 0.162 0.000 2.354 106 D HA -0.179 4.459 4.640 -0.002 0.000 0.216 106 D C 2.179 178.453 176.300 -0.045 0.000 0.970 106 D CA 0.799 54.863 54.000 0.107 0.000 0.905 106 D CB -0.084 40.828 40.800 0.188 0.000 0.903 106 D HN 0.385 nan 8.370 nan 0.000 0.508 107 L N -0.792 120.315 121.223 -0.193 0.000 2.217 107 L HA -0.028 4.311 4.340 -0.002 0.000 0.211 107 L C 0.471 176.915 176.870 -0.709 0.000 1.107 107 L CA 0.422 54.927 54.840 -0.559 0.000 0.783 107 L CB -0.150 41.400 42.059 -0.849 0.000 0.919 107 L HN -0.091 nan 8.230 nan 0.000 0.442 108 F N -0.450 119.468 119.950 -0.052 0.000 2.399 108 F HA 0.298 4.824 4.527 -0.002 0.000 0.328 108 F C 0.634 176.469 175.800 0.058 0.000 1.084 108 F CA -1.116 56.867 58.000 -0.029 0.000 1.053 108 F CB 0.696 39.609 39.000 -0.144 0.000 1.209 108 F HN -0.184 nan 8.300 nan 0.000 0.502 109 E N 1.203 121.553 120.200 0.250 0.000 2.229 109 E HA 0.193 4.541 4.350 -0.002 0.000 0.283 109 E C -0.996 175.704 176.600 0.167 0.000 1.030 109 E CA -0.720 55.767 56.400 0.144 0.000 0.836 109 E CB 0.603 30.339 29.700 0.060 0.000 1.068 109 E HN 0.499 nan 8.360 nan 0.000 0.401 110 E N 2.817 123.060 120.200 0.072 0.000 2.558 110 E HA 0.136 4.484 4.350 -0.002 0.000 0.255 110 E C 0.885 177.240 176.600 -0.409 0.000 0.968 110 E CA 1.425 57.762 56.400 -0.104 0.000 0.939 110 E CB 0.372 30.015 29.700 -0.094 0.000 0.921 110 E HN 0.822 nan 8.360 nan 0.000 0.477 111 G N 2.737 110.896 108.800 -1.069 0.000 2.203 111 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.263 111 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.263 111 G C 0.207 174.614 174.900 -0.823 0.000 1.012 111 G CA 0.549 44.589 45.100 -1.765 0.000 0.749 111 G HN 0.536 nan 8.290 nan 0.000 0.512 112 S N -0.125 115.407 115.700 -0.280 0.000 2.594 112 S HA 0.586 5.054 4.470 -0.002 0.000 0.322 112 S C 1.655 176.343 174.600 0.146 0.000 1.085 112 S CA -0.838 57.367 58.200 0.008 0.000 1.116 112 S CB 0.220 63.423 63.200 0.004 0.000 0.979 112 S HN 0.184 nan 8.310 nan 0.000 0.465 113 I N 4.167 124.802 120.570 0.108 0.000 2.286 113 I HA -0.105 4.063 4.170 -0.002 0.000 0.248 113 I C 2.682 178.655 176.117 -0.240 0.000 1.115 113 I CA 1.524 62.715 61.300 -0.180 0.000 1.392 113 I CB -1.877 35.906 38.000 -0.362 0.000 1.065 113 I HN 0.749 nan 8.210 nan 0.000 0.418 114 A N 1.095 123.883 122.820 -0.054 0.000 1.883 114 A HA -0.275 4.043 4.320 -0.002 0.000 0.217 114 A C 2.269 179.840 177.584 -0.021 0.000 1.186 114 A CA 2.198 54.240 52.037 0.008 0.000 0.624 114 A CB -0.991 18.037 19.000 0.046 0.000 0.822 114 A HN 0.520 nan 8.150 nan 0.000 0.444 115 N N -0.301 118.406 118.700 0.011 0.000 2.142 115 N HA -0.147 4.591 4.740 -0.002 0.000 0.186 115 N C 1.804 177.354 175.510 0.066 0.000 1.023 115 N CA 1.646 54.721 53.050 0.042 0.000 0.852 115 N CB -0.242 38.292 38.487 0.079 0.000 0.998 115 N HN 0.340 nan 8.380 nan 0.000 0.424 116 L N 1.588 122.840 121.223 0.049 0.000 1.989 116 L HA -0.173 4.166 4.340 -0.002 0.000 0.211 116 L C 2.568 179.339 176.870 -0.164 0.000 1.071 116 L CA 2.511 57.337 54.840 -0.022 0.000 0.749 116 L CB -1.404 40.527 42.059 -0.213 0.000 0.890 116 L HN 0.350 nan 8.230 nan 0.000 0.431 117 T N -3.094 111.258 114.554 -0.338 0.000 2.867 117 T HA -0.043 4.306 4.350 -0.002 0.000 0.268 117 T C 1.923 176.578 174.700 -0.075 0.000 1.057 117 T CA 0.886 62.795 62.100 -0.317 0.000 1.136 117 T CB -0.920 67.691 68.868 -0.429 0.000 0.874 117 T HN 0.388 nan 8.240 nan 0.000 0.466 118 A N 1.720 124.518 122.820 -0.037 0.000 1.908 118 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 118 A C 2.679 180.282 177.584 0.031 0.000 1.181 118 A CA 2.124 54.166 52.037 0.008 0.000 0.627 118 A CB -1.073 17.930 19.000 0.005 0.000 0.818 118 A HN 0.544 nan 8.150 nan 0.000 0.445 119 S N -0.318 115.400 115.700 0.030 0.000 2.336 119 S HA -0.027 4.441 4.470 -0.002 0.000 0.216 119 S C 1.865 176.516 174.600 0.086 0.000 1.032 119 S CA 1.118 59.342 58.200 0.041 0.000 0.973 119 S CB -0.346 62.860 63.200 0.010 0.000 0.888 119 S HN 0.448 nan 8.310 nan 0.000 0.455 120 I N 2.348 122.959 120.570 0.069 0.000 2.118 120 I HA -0.138 4.030 4.170 -0.002 0.000 0.241 120 I C 1.943 178.287 176.117 0.378 0.000 1.070 120 I CA 1.640 63.045 61.300 0.174 0.000 1.327 120 I CB -1.186 36.877 38.000 0.104 0.000 1.034 120 I HN 0.406 nan 8.210 nan 0.000 0.405 121 I N -2.605 118.142 120.570 0.296 0.000 3.877 121 I HA 0.426 4.594 4.170 -0.002 0.000 0.332 121 I C 1.765 178.028 176.117 0.243 0.000 1.525 121 I CA -0.008 61.520 61.300 0.381 0.000 1.146 121 I CB -0.055 38.021 38.000 0.127 0.000 1.137 121 I HN -0.045 nan 8.210 nan 0.000 0.424 122 G N 2.199 111.112 108.800 0.188 0.000 2.484 122 G HA2 -0.169 3.789 3.960 -0.002 0.000 0.215 122 G HA3 -0.169 3.789 3.960 -0.002 0.000 0.215 122 G C 1.246 176.240 174.900 0.156 0.000 1.219 122 G CA 1.091 46.269 45.100 0.130 0.000 0.791 122 G HN 0.479 nan 8.290 nan 0.000 0.550 123 N N -0.455 118.348 118.700 0.171 0.000 2.325 123 N HA -0.014 4.724 4.740 -0.002 0.000 0.220 123 N C 2.320 177.958 175.510 0.212 0.000 1.176 123 N CA 0.878 54.041 53.050 0.187 0.000 0.861 123 N CB 0.503 39.090 38.487 0.166 0.000 1.230 123 N HN 0.252 nan 8.380 nan 0.000 0.479 124 V N -0.508 119.465 119.914 0.099 0.000 2.527 124 V HA -0.185 3.933 4.120 -0.002 0.000 0.255 124 V C 1.651 177.700 176.094 -0.075 0.000 1.081 124 V CA 1.524 63.751 62.300 -0.123 0.000 1.092 124 V CB -1.319 30.285 31.823 -0.365 0.000 0.673 124 V HN -0.009 nan 8.190 nan 0.000 0.470 125 F N 2.059 122.059 119.950 0.084 0.000 2.748 125 F HA 0.379 4.904 4.527 -0.003 0.000 0.299 125 F C 2.187 178.123 175.800 0.227 0.000 1.154 125 F CA 0.936 59.034 58.000 0.163 0.000 1.446 125 F CB -0.379 38.715 39.000 0.156 0.000 1.112 125 F HN 0.350 nan 8.300 nan 0.000 0.584 126 G N -1.705 107.288 108.800 0.322 0.000 3.519 126 G HA2 0.063 4.022 3.960 -0.002 0.000 0.269 126 G HA3 0.063 4.022 3.960 -0.002 0.000 0.269 126 G C -0.105 174.911 174.900 0.194 0.000 1.028 126 G CA -0.153 45.087 45.100 0.232 0.000 0.809 126 G HN 0.028 nan 8.290 nan 0.000 0.521 127 F N 1.925 121.886 119.950 0.018 0.000 2.543 127 F HA 0.261 4.787 4.527 -0.003 0.000 0.375 127 F C 1.747 177.540 175.800 -0.012 0.000 1.075 127 F CA -0.090 57.900 58.000 -0.016 0.000 1.225 127 F CB 1.145 40.104 39.000 -0.068 0.000 1.099 127 F HN -0.039 nan 8.300 nan 0.000 0.561 128 K N 3.304 123.633 120.400 -0.117 0.000 2.032 128 K HA -0.185 4.133 4.320 -0.002 0.000 0.209 128 K C 2.083 178.691 176.600 0.014 0.000 1.048 128 K CA 1.484 57.732 56.287 -0.065 0.000 0.927 128 K CB -0.275 32.143 32.500 -0.136 0.000 0.712 128 K HN 0.725 nan 8.250 nan 0.000 0.441 129 A N 1.091 123.947 122.820 0.061 0.000 2.131 129 A HA -0.067 4.252 4.320 -0.002 0.000 0.220 129 A C 0.878 178.525 177.584 0.104 0.000 1.158 129 A CA 0.894 53.001 52.037 0.116 0.000 0.665 129 A CB -0.069 19.061 19.000 0.218 0.000 0.795 129 A HN 0.065 nan 8.150 nan 0.000 0.460 130 V N 0.464 120.455 119.914 0.127 0.000 2.293 130 V HA 0.148 4.266 4.120 -0.002 0.000 0.275 130 V C 1.168 177.303 176.094 0.067 0.000 1.021 130 V CA -0.430 61.908 62.300 0.065 0.000 0.815 130 V CB 1.160 32.992 31.823 0.016 0.000 1.025 130 V HN 0.556 nan 8.190 nan 0.000 0.448 131 K N 3.524 123.955 120.400 0.050 0.000 2.103 131 K HA 0.028 4.347 4.320 -0.002 0.000 0.207 131 K C 0.627 177.265 176.600 0.064 0.000 1.048 131 K CA 1.528 57.840 56.287 0.043 0.000 0.930 131 K CB 0.190 32.711 32.500 0.034 0.000 0.716 131 K HN 0.798 nan 8.250 nan 0.000 0.444 132 A N 0.429 123.317 122.820 0.113 0.000 2.547 132 A HA 0.591 4.910 4.320 -0.002 0.000 0.297 132 A C -1.994 175.727 177.584 0.228 0.000 1.056 132 A CA -0.821 51.370 52.037 0.255 0.000 0.688 132 A CB 1.610 20.732 19.000 0.203 0.000 1.282 132 A HN 0.129 nan 8.150 nan 0.000 0.400 133 L N 1.027 122.439 121.223 0.316 0.000 2.472 133 L HA 0.831 5.169 4.340 -0.002 0.000 0.260 133 L C -0.637 176.162 176.870 -0.119 0.000 0.963 133 L CA -0.160 54.623 54.840 -0.094 0.000 0.829 133 L CB 1.967 43.729 42.059 -0.494 0.000 1.348 133 L HN 0.836 nan 8.230 nan 0.000 0.408 134 R N 3.904 124.455 120.500 0.085 0.000 2.564 134 R HA 0.529 4.868 4.340 -0.002 0.000 0.284 134 R C -1.926 174.532 176.300 0.262 0.000 1.031 134 R CA -0.874 55.372 56.100 0.242 0.000 0.904 134 R CB 1.783 32.196 30.300 0.188 0.000 1.199 134 R HN 0.666 nan 8.270 nan 0.000 0.443 135 L N 4.633 126.021 121.223 0.275 0.000 2.283 135 L HA 0.239 4.577 4.340 -0.002 0.000 0.287 135 L C 0.766 177.571 176.870 -0.109 0.000 1.073 135 L CA 0.544 55.327 54.840 -0.094 0.000 0.822 135 L CB 1.016 43.041 42.059 -0.057 0.000 1.186 135 L HN 0.697 nan 8.230 nan 0.000 0.436 136 E N 2.246 122.336 120.200 -0.182 0.000 2.166 136 E HA 0.091 4.439 4.350 -0.002 0.000 0.192 136 E C -0.254 176.282 176.600 -0.106 0.000 0.967 136 E CA 0.497 56.826 56.400 -0.119 0.000 0.840 136 E CB 0.425 29.988 29.700 -0.228 0.000 0.795 136 E HN 0.711 nan 8.360 nan 0.000 0.470 137 D N -1.331 118.965 120.400 -0.174 0.000 2.648 137 D HA 0.357 4.995 4.640 -0.002 0.000 0.244 137 D C -1.350 175.007 176.300 0.096 0.000 1.244 137 D CA -0.377 53.620 54.000 -0.005 0.000 0.772 137 D CB 1.409 42.299 40.800 0.151 0.000 1.379 137 D HN -0.210 nan 8.370 nan 0.000 0.428 138 M N 1.202 120.857 119.600 0.091 0.000 2.550 138 M HA 0.433 4.912 4.480 -0.002 0.000 0.292 138 M C -0.730 175.442 176.300 -0.214 0.000 1.221 138 M CA -0.952 54.311 55.300 -0.062 0.000 0.873 138 M CB 2.683 35.213 32.600 -0.118 0.000 1.727 138 M HN 0.104 nan 8.290 nan 0.000 0.459 139 R N 3.137 123.279 120.500 -0.596 0.000 2.312 139 R HA 0.523 4.862 4.340 -0.002 0.000 0.310 139 R C -1.943 174.133 176.300 -0.374 0.000 1.064 139 R CA -0.365 55.387 56.100 -0.580 0.000 0.983 139 R CB -0.063 29.664 30.300 -0.955 0.000 1.139 139 R HN 0.725 nan 8.270 nan 0.000 0.536 140 L N 6.651 127.693 121.223 -0.301 0.000 2.290 140 L HA 0.401 4.740 4.340 -0.002 0.000 0.284 140 L C -1.648 175.126 176.870 -0.159 0.000 1.078 140 L CA -1.682 53.035 54.840 -0.205 0.000 0.815 140 L CB 1.164 43.120 42.059 -0.172 0.000 1.162 140 L HN 0.321 nan 8.230 nan 0.000 0.435 141 P HA 0.020 nan 4.420 nan 0.000 0.274 141 P C 0.634 177.953 177.300 0.031 0.000 1.231 141 P CA -0.590 62.495 63.100 -0.024 0.000 0.790 141 P CB 1.454 33.157 31.700 0.004 0.000 0.951 142 L N 3.572 124.802 121.223 0.012 0.000 1.997 142 L HA -0.244 4.094 4.340 -0.002 0.000 0.216 142 L C 2.728 179.643 176.870 0.075 0.000 1.074 142 L CA 2.786 57.645 54.840 0.032 0.000 0.763 142 L CB -1.996 40.077 42.059 0.023 0.000 0.890 142 L HN 0.533 nan 8.230 nan 0.000 0.434 143 A N -2.289 120.585 122.820 0.089 0.000 1.978 143 A HA -0.296 4.022 4.320 -0.002 0.000 0.220 143 A C 2.258 179.947 177.584 0.176 0.000 1.170 143 A CA 1.943 54.047 52.037 0.111 0.000 0.636 143 A CB -0.931 18.131 19.000 0.104 0.000 0.810 143 A HN 0.585 nan 8.150 nan 0.000 0.448 144 Y N -0.688 119.648 120.300 0.060 0.000 2.269 144 Y HA 0.056 4.604 4.550 -0.002 0.000 0.294 144 Y C 1.800 177.830 175.900 0.217 0.000 1.120 144 Y CA 0.815 58.982 58.100 0.111 0.000 1.159 144 Y CB -0.197 38.293 38.460 0.049 0.000 1.024 144 Y HN 0.168 nan 8.280 nan 0.000 0.532 145 L N 0.898 122.199 121.223 0.129 0.000 2.191 145 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 145 L C 1.957 178.914 176.870 0.145 0.000 1.103 145 L CA 1.548 56.434 54.840 0.077 0.000 0.769 145 L CB -0.853 41.230 42.059 0.041 0.000 0.908 145 L HN 0.113 nan 8.230 nan 0.000 0.438 146 K N -0.841 119.621 120.400 0.102 0.000 2.439 146 K HA 0.025 4.344 4.320 -0.002 0.000 0.197 146 K C 1.691 178.308 176.600 0.028 0.000 1.041 146 K CA 1.116 57.447 56.287 0.074 0.000 0.970 146 K CB -0.354 32.180 32.500 0.057 0.000 0.773 146 K HN 0.520 nan 8.250 nan 0.000 0.479 147 T N -1.977 112.561 114.554 -0.026 0.000 3.129 147 T HA 0.154 4.503 4.350 -0.002 0.000 0.251 147 T C 0.475 174.942 174.700 -0.387 0.000 1.117 147 T CA -0.230 61.745 62.100 -0.209 0.000 1.034 147 T CB -0.250 68.426 68.868 -0.321 0.000 0.968 147 T HN -0.194 nan 8.240 nan 0.000 0.526 148 F N 0.945 120.803 119.950 -0.153 0.000 2.483 148 F HA 0.508 5.033 4.527 -0.002 0.000 0.329 148 F C 1.596 177.362 175.800 -0.058 0.000 1.064 148 F CA -1.330 56.598 58.000 -0.119 0.000 0.986 148 F CB 1.898 40.816 39.000 -0.137 0.000 1.218 148 F HN -0.128 nan 8.300 nan 0.000 0.484 149 Q N 1.565 121.450 119.800 0.142 0.000 2.062 149 Q HA 0.278 4.617 4.340 -0.002 0.000 0.196 149 Q C 0.729 176.773 176.000 0.074 0.000 0.967 149 Q CA 1.105 56.953 55.803 0.074 0.000 0.832 149 Q CB -0.019 28.748 28.738 0.048 0.000 0.899 149 Q HN 0.976 nan 8.270 nan 0.000 0.442 150 G N 0.624 109.475 108.800 0.084 0.000 2.756 150 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.678 150 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.678 150 G C -2.597 172.297 174.900 -0.010 0.000 1.349 150 G CA -0.556 44.555 45.100 0.020 0.000 0.847 150 G HN 0.264 nan 8.290 nan 0.000 0.548 151 P HA 0.180 nan 4.420 nan 0.000 0.260 151 P C 1.157 178.444 177.300 -0.022 0.000 1.147 151 P CA 1.266 64.337 63.100 -0.048 0.000 0.758 151 P CB 0.352 32.007 31.700 -0.076 0.000 0.744 152 A N 4.209 127.022 122.820 -0.012 0.000 1.865 152 A HA -0.181 4.137 4.320 -0.002 0.000 0.217 152 A C 1.869 179.445 177.584 -0.013 0.000 1.191 152 A CA 2.483 54.516 52.037 -0.007 0.000 0.623 152 A CB -1.357 17.644 19.000 0.002 0.000 0.826 152 A HN 0.510 nan 8.150 nan 0.000 0.444 153 T N -1.922 112.625 114.554 -0.012 0.000 2.988 153 T HA 0.459 4.807 4.350 -0.002 0.000 0.240 153 T C 1.021 175.723 174.700 0.004 0.000 1.014 153 T CA 1.027 63.125 62.100 -0.003 0.000 1.155 153 T CB -0.354 68.515 68.868 0.003 0.000 0.872 153 T HN 1.761 nan 8.240 nan 0.000 0.440 154 G N 0.685 109.487 108.800 0.002 0.000 2.721 154 G HA2 -0.134 3.824 3.960 -0.002 0.000 0.686 154 G HA3 -0.134 3.824 3.960 -0.002 0.000 0.686 154 G C 0.642 175.554 174.900 0.021 0.000 1.236 154 G CA -0.494 44.602 45.100 -0.006 0.000 0.786 154 G HN 0.186 nan 8.290 nan 0.000 0.616 155 V N 2.677 122.597 119.914 0.010 0.000 2.324 155 V HA -0.252 3.867 4.120 -0.002 0.000 0.250 155 V C 2.919 179.042 176.094 0.048 0.000 1.060 155 V CA 2.245 64.561 62.300 0.027 0.000 1.042 155 V CB -0.659 31.165 31.823 0.001 0.000 0.650 155 V HN 0.698 nan 8.190 nan 0.000 0.450 156 I N -0.612 119.987 120.570 0.048 0.000 2.113 156 I HA -0.192 3.977 4.170 -0.002 0.000 0.238 156 I C 2.384 178.557 176.117 0.093 0.000 1.070 156 I CA 1.644 62.993 61.300 0.082 0.000 1.332 156 I CB -1.280 36.758 38.000 0.064 0.000 1.044 156 I HN 0.338 nan 8.210 nan 0.000 0.402 157 L N 1.143 122.404 121.223 0.064 0.000 2.083 157 L HA -0.193 4.146 4.340 -0.002 0.000 0.209 157 L C 2.490 179.395 176.870 0.059 0.000 1.083 157 L CA 1.830 56.706 54.840 0.061 0.000 0.752 157 L CB -0.852 41.230 42.059 0.037 0.000 0.899 157 L HN 0.322 nan 8.230 nan 0.000 0.433 158 E N -0.464 119.772 120.200 0.059 0.000 2.038 158 E HA -0.264 4.084 4.350 -0.002 0.000 0.195 158 E C 2.269 178.887 176.600 0.030 0.000 1.000 158 E CA 1.493 57.936 56.400 0.071 0.000 0.803 158 E CB -0.113 29.657 29.700 0.118 0.000 0.750 158 E HN 0.510 nan 8.360 nan 0.000 0.448 159 R N 0.268 120.761 120.500 -0.011 0.000 2.096 159 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 159 R C 2.349 178.478 176.300 -0.285 0.000 1.127 159 R CA 1.528 57.501 56.100 -0.211 0.000 0.968 159 R CB -0.250 29.932 30.300 -0.197 0.000 0.861 159 R HN 0.343 nan 8.270 nan 0.000 0.440 160 E N 0.394 120.617 120.200 0.037 0.000 2.106 160 E HA -0.108 4.240 4.350 -0.002 0.000 0.192 160 E C 2.129 178.770 176.600 0.069 0.000 0.984 160 E CA 0.696 57.197 56.400 0.170 0.000 0.806 160 E CB 0.065 29.887 29.700 0.203 0.000 0.750 160 E HN 0.263 nan 8.360 nan 0.000 0.458 161 R N 0.282 120.803 120.500 0.035 0.000 2.115 161 R HA -0.036 4.302 4.340 -0.002 0.000 0.230 161 R C 2.222 178.528 176.300 0.010 0.000 1.111 161 R CA 0.784 56.904 56.100 0.034 0.000 0.976 161 R CB -0.106 30.220 30.300 0.044 0.000 0.870 161 R HN 0.227 nan 8.270 nan 0.000 0.445 162 L N 0.219 121.419 121.223 -0.039 0.000 2.509 162 L HA 0.027 4.365 4.340 -0.002 0.000 0.222 162 L C 0.216 176.996 176.870 -0.151 0.000 1.123 162 L CA 0.061 54.854 54.840 -0.078 0.000 0.856 162 L CB -0.210 41.792 42.059 -0.095 0.000 0.985 162 L HN 0.166 nan 8.230 nan 0.000 0.456 163 D N 1.860 122.133 120.400 -0.212 0.000 2.699 163 D HA -0.195 4.444 4.640 -0.002 0.000 0.239 163 D C -0.230 175.841 176.300 -0.382 0.000 1.136 163 D CA 0.884 54.773 54.000 -0.184 0.000 0.668 163 D CB -0.679 40.128 40.800 0.011 0.000 1.060 163 D HN 0.324 nan 8.370 nan 0.000 0.429 164 K N 0.790 120.678 120.400 -0.852 0.000 2.578 164 K HA 0.505 4.824 4.320 -0.002 0.000 0.250 164 K C -0.587 175.518 176.600 -0.824 0.000 0.955 164 K CA -0.607 55.325 56.287 -0.592 0.000 0.825 164 K CB 1.114 33.421 32.500 -0.322 0.000 1.151 164 K HN -0.049 nan 8.250 nan 0.000 0.432 165 F N -0.727 119.225 119.950 0.003 0.000 2.664 165 F HA 0.472 4.998 4.527 -0.003 0.000 0.329 165 F C 1.360 177.162 175.800 0.003 0.000 1.090 165 F CA -0.901 57.103 58.000 0.007 0.000 0.978 165 F CB 1.453 40.458 39.000 0.008 0.000 1.378 165 F HN 0.648 nan 8.300 nan 0.000 0.495 166 G N 0.963 109.896 108.800 0.221 0.000 2.200 166 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.267 166 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.267 166 G C -0.103 174.836 174.900 0.065 0.000 0.993 166 G CA 0.784 45.954 45.100 0.117 0.000 0.701 166 G HN 0.960 nan 8.290 nan 0.000 0.524 167 R N -1.798 118.732 120.500 0.051 0.000 2.663 167 R HA 0.648 4.987 4.340 -0.002 0.000 0.267 167 R C -3.341 172.970 176.300 0.018 0.000 1.038 167 R CA -1.980 54.134 56.100 0.024 0.000 0.886 167 R CB 0.781 31.088 30.300 0.012 0.000 1.249 167 R HN 0.022 nan 8.270 nan 0.000 0.463 168 P HA 0.074 nan 4.420 nan 0.000 0.271 168 P C -0.628 176.685 177.300 0.022 0.000 1.244 168 P CA -0.297 62.824 63.100 0.035 0.000 0.793 168 P CB 0.489 32.224 31.700 0.058 0.000 0.984 169 L N 0.401 121.643 121.223 0.031 0.000 2.352 169 L HA 0.496 4.835 4.340 -0.002 0.000 0.269 169 L C -0.053 176.856 176.870 0.065 0.000 1.034 169 L CA -0.815 54.033 54.840 0.012 0.000 0.806 169 L CB 0.603 42.689 42.059 0.046 0.000 1.244 169 L HN 0.148 nan 8.230 nan 0.000 0.447 170 L N 0.739 121.986 121.223 0.039 0.000 2.365 170 L HA 0.761 5.100 4.340 -0.002 0.000 0.273 170 L C 0.056 176.997 176.870 0.119 0.000 1.000 170 L CA -0.392 54.520 54.840 0.121 0.000 0.819 170 L CB 1.901 44.025 42.059 0.108 0.000 1.284 170 L HN 0.698 nan 8.230 nan 0.000 0.418 171 G N 0.548 109.443 108.800 0.159 0.000 2.798 171 G HA2 0.634 4.593 3.960 -0.002 0.000 0.286 171 G HA3 0.634 4.593 3.960 -0.002 0.000 0.286 171 G C -1.961 172.975 174.900 0.061 0.000 1.389 171 G CA -0.536 44.626 45.100 0.103 0.000 0.894 171 G HN 0.685 nan 8.290 nan 0.000 0.488 172 C N 0.103 119.386 119.300 -0.029 0.000 2.947 172 C HA 0.672 5.131 4.460 -0.002 0.000 0.401 172 C C -0.174 174.783 174.990 -0.056 0.000 1.019 172 C CA -0.441 58.575 59.018 -0.003 0.000 1.230 172 C CB 0.433 28.200 27.740 0.046 0.000 1.644 172 C HN 0.800 nan 8.230 nan 0.000 0.523 173 T N 5.448 119.981 114.554 -0.035 0.000 2.761 173 T HA 0.294 4.642 4.350 -0.002 0.000 0.296 173 T C 0.571 175.270 174.700 -0.002 0.000 0.934 173 T CA 0.470 62.562 62.100 -0.012 0.000 1.091 173 T CB 0.671 69.561 68.868 0.036 0.000 0.896 173 T HN 0.863 nan 8.240 nan 0.000 0.515 174 T N 5.994 120.537 114.554 -0.018 0.000 2.933 174 T HA 0.103 4.452 4.350 -0.002 0.000 0.306 174 T C 0.379 175.048 174.700 -0.052 0.000 1.045 174 T CA -0.036 61.993 62.100 -0.119 0.000 1.143 174 T CB 0.185 68.794 68.868 -0.431 0.000 1.003 174 T HN 0.295 nan 8.240 nan 0.000 0.540 175 K N 3.425 123.791 120.400 -0.057 0.000 2.375 175 K HA 0.452 4.771 4.320 -0.002 0.000 0.249 175 K C -2.380 174.204 176.600 -0.027 0.000 0.942 175 K CA -2.328 53.950 56.287 -0.014 0.000 0.806 175 K CB 1.555 34.062 32.500 0.010 0.000 1.227 175 K HN 0.361 nan 8.250 nan 0.000 0.430 176 P HA 0.103 nan 4.420 nan 0.000 0.270 176 P C 0.318 177.629 177.300 0.018 0.000 1.223 176 P CA -0.137 62.961 63.100 -0.003 0.000 0.785 176 P CB 1.076 32.761 31.700 -0.024 0.000 0.923 177 K N 0.396 120.811 120.400 0.025 0.000 1.980 177 K HA -0.110 4.208 4.320 -0.002 0.000 0.223 177 K C 0.953 177.596 176.600 0.072 0.000 1.052 177 K CA 1.373 57.695 56.287 0.058 0.000 0.974 177 K CB -0.457 32.068 32.500 0.043 0.000 0.734 177 K HN 0.410 nan 8.250 nan 0.000 0.447 178 L N -1.848 119.361 121.223 -0.023 0.000 2.332 178 L HA 0.368 4.706 4.340 -0.002 0.000 0.269 178 L C 1.121 177.713 176.870 -0.463 0.000 1.016 178 L CA -0.075 54.652 54.840 -0.188 0.000 0.809 178 L CB 1.758 43.723 42.059 -0.156 0.000 1.280 178 L HN 0.663 nan 8.230 nan 0.000 0.447 179 G N 0.554 108.675 108.800 -1.132 0.000 2.339 179 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.209 179 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.209 179 G C 0.030 174.745 174.900 -0.308 0.000 1.015 179 G CA -0.537 44.078 45.100 -0.808 0.000 0.635 179 G HN 0.327 nan 8.290 nan 0.000 0.499 180 L N 2.369 123.556 121.223 -0.061 0.000 2.461 180 L HA 0.499 4.838 4.340 -0.002 0.000 0.272 180 L C 1.516 178.540 176.870 0.256 0.000 1.197 180 L CA 0.330 55.254 54.840 0.141 0.000 0.836 180 L CB 1.213 43.423 42.059 0.251 0.000 1.105 180 L HN 0.552 nan 8.230 nan 0.000 0.477 181 S N 1.304 117.117 115.700 0.188 0.000 2.669 181 S HA 0.354 4.823 4.470 -0.002 0.000 0.270 181 S C 1.089 175.777 174.600 0.146 0.000 1.225 181 S CA -0.232 58.066 58.200 0.162 0.000 0.991 181 S CB 1.533 64.779 63.200 0.078 0.000 0.987 181 S HN 0.743 nan 8.310 nan 0.000 0.552 182 G N 1.515 110.374 108.800 0.098 0.000 2.552 182 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.216 182 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.216 182 G C 1.280 176.082 174.900 -0.163 0.000 1.240 182 G CA 1.327 46.489 45.100 0.104 0.000 0.796 182 G HN 0.813 nan 8.290 nan 0.000 0.568 183 K N 0.901 120.893 120.400 -0.680 0.000 2.052 183 K HA -0.183 4.135 4.320 -0.002 0.000 0.215 183 K C 2.296 178.671 176.600 -0.374 0.000 1.053 183 K CA 2.039 57.708 56.287 -1.031 0.000 0.934 183 K CB -0.437 31.589 32.500 -0.790 0.000 0.717 183 K HN 0.281 nan 8.250 nan 0.000 0.450 184 N N -0.729 117.871 118.700 -0.166 0.000 2.120 184 N HA -0.167 4.571 4.740 -0.002 0.000 0.188 184 N C 1.736 177.250 175.510 0.007 0.000 1.024 184 N CA 1.303 54.320 53.050 -0.055 0.000 0.852 184 N CB -0.493 37.987 38.487 -0.011 0.000 1.003 184 N HN 0.266 nan 8.380 nan 0.000 0.424 185 Y N 1.607 121.876 120.300 -0.052 0.000 2.081 185 Y HA -0.191 4.358 4.550 -0.002 0.000 0.280 185 Y C 2.525 178.404 175.900 -0.035 0.000 1.163 185 Y CA 2.029 60.124 58.100 -0.008 0.000 1.135 185 Y CB -0.774 37.711 38.460 0.042 0.000 0.970 185 Y HN 0.088 nan 8.280 nan 0.000 0.498 186 G N -0.368 108.512 108.800 0.132 0.000 2.450 186 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.220 186 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.220 186 G C 1.858 176.785 174.900 0.045 0.000 1.130 186 G CA 0.717 45.864 45.100 0.079 0.000 0.760 186 G HN 0.168 nan 8.290 nan 0.000 0.557 187 R N 0.360 120.864 120.500 0.007 0.000 2.080 187 R HA -0.062 4.276 4.340 -0.002 0.000 0.236 187 R C 2.769 179.097 176.300 0.048 0.000 1.137 187 R CA 1.429 57.549 56.100 0.034 0.000 0.943 187 R CB -1.062 29.234 30.300 -0.005 0.000 0.846 187 R HN 0.287 nan 8.270 nan 0.000 0.431 188 V N 0.576 120.472 119.914 -0.030 0.000 2.282 188 V HA -0.256 3.863 4.120 -0.002 0.000 0.249 188 V C 2.625 178.691 176.094 -0.047 0.000 1.057 188 V CA 1.867 64.127 62.300 -0.067 0.000 1.032 188 V CB -0.536 31.184 31.823 -0.172 0.000 0.645 188 V HN 0.102 nan 8.190 nan 0.000 0.447 189 V N -0.905 118.974 119.914 -0.059 0.000 2.287 189 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 189 V C 2.181 178.310 176.094 0.057 0.000 1.053 189 V CA 2.643 64.928 62.300 -0.025 0.000 1.027 189 V CB -0.835 30.922 31.823 -0.110 0.000 0.646 189 V HN 0.664 nan 8.190 nan 0.000 0.447 190 Y N 1.419 121.703 120.300 -0.027 0.000 2.070 190 Y HA -0.229 4.320 4.550 -0.003 0.000 0.280 190 Y C 2.663 178.556 175.900 -0.012 0.000 1.148 190 Y CA 2.032 60.127 58.100 -0.008 0.000 1.125 190 Y CB -0.452 38.007 38.460 -0.001 0.000 0.975 190 Y HN 0.255 nan 8.280 nan 0.000 0.492 191 E N 0.490 120.621 120.200 -0.115 0.000 2.070 191 E HA -0.273 4.076 4.350 -0.002 0.000 0.197 191 E C 2.409 178.898 176.600 -0.186 0.000 1.004 191 E CA 1.475 57.751 56.400 -0.206 0.000 0.805 191 E CB -0.977 28.689 29.700 -0.057 0.000 0.744 191 E HN 0.587 nan 8.360 nan 0.000 0.451 192 A N 1.004 123.762 122.820 -0.103 0.000 1.930 192 A HA -0.090 4.229 4.320 -0.002 0.000 0.217 192 A C 2.433 179.966 177.584 -0.085 0.000 1.175 192 A CA 0.952 52.944 52.037 -0.076 0.000 0.627 192 A CB -0.602 18.379 19.000 -0.031 0.000 0.815 192 A HN 0.155 nan 8.150 nan 0.000 0.443 193 L N -0.707 120.467 121.223 -0.082 0.000 2.027 193 L HA -0.162 4.177 4.340 -0.002 0.000 0.206 193 L C 2.663 179.457 176.870 -0.127 0.000 1.074 193 L CA 1.846 56.645 54.840 -0.068 0.000 0.745 193 L CB -0.414 41.639 42.059 -0.009 0.000 0.898 193 L HN 0.446 nan 8.230 nan 0.000 0.433 194 K N 0.330 120.588 120.400 -0.237 0.000 2.097 194 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 194 K C 1.975 178.462 176.600 -0.188 0.000 1.049 194 K CA 1.410 57.538 56.287 -0.266 0.000 0.933 194 K CB -0.265 31.919 32.500 -0.527 0.000 0.717 194 K HN 0.347 nan 8.250 nan 0.000 0.442 195 G N -0.610 108.079 108.800 -0.184 0.000 2.448 195 G HA2 -0.118 3.841 3.960 -0.002 0.000 0.219 195 G HA3 -0.118 3.841 3.960 -0.002 0.000 0.219 195 G C 0.993 175.827 174.900 -0.110 0.000 1.127 195 G CA 1.113 46.129 45.100 -0.141 0.000 0.766 195 G HN 0.567 nan 8.290 nan 0.000 0.552 196 G N -1.362 107.378 108.800 -0.099 0.000 3.254 196 G HA2 -0.086 3.873 3.960 -0.002 0.000 0.219 196 G HA3 -0.086 3.873 3.960 -0.002 0.000 0.219 196 G C 0.298 175.153 174.900 -0.075 0.000 0.964 196 G CA -0.280 44.771 45.100 -0.083 0.000 0.823 196 G HN 0.295 nan 8.290 nan 0.000 0.579 197 L N 1.419 122.603 121.223 -0.065 0.000 2.439 197 L HA 0.320 4.659 4.340 -0.002 0.000 0.269 197 L C 0.900 177.714 176.870 -0.093 0.000 1.179 197 L CA -0.399 54.413 54.840 -0.047 0.000 0.828 197 L CB 0.569 42.624 42.059 -0.007 0.000 1.106 197 L HN 0.009 nan 8.230 nan 0.000 0.467 198 D N 1.011 121.316 120.400 -0.160 0.000 2.183 198 D HA 0.069 4.707 4.640 -0.002 0.000 0.205 198 D C -0.061 175.962 176.300 -0.461 0.000 0.962 198 D CA 1.442 55.208 54.000 -0.391 0.000 0.849 198 D CB 0.380 40.823 40.800 -0.594 0.000 0.978 198 D HN 0.143 nan 8.370 nan 0.000 0.488 199 F N -0.460 119.503 119.950 0.022 0.000 2.629 199 F HA 0.463 4.989 4.527 -0.002 0.000 0.316 199 F C -0.036 175.695 175.800 -0.115 0.000 1.081 199 F CA -1.165 56.818 58.000 -0.027 0.000 0.954 199 F CB 1.671 40.643 39.000 -0.046 0.000 1.337 199 F HN -0.439 nan 8.300 nan 0.000 0.474 200 V N 0.775 120.743 119.914 0.089 0.000 3.007 200 V HA 0.672 4.791 4.120 -0.002 0.000 0.311 200 V C -1.113 174.814 176.094 -0.279 0.000 1.120 200 V CA -1.206 61.117 62.300 0.039 0.000 0.980 200 V CB 2.587 34.569 31.823 0.264 0.000 1.033 200 V HN 0.782 nan 8.190 nan 0.000 0.429 201 K N 0.148 120.360 120.400 -0.312 0.000 2.512 201 K HA 0.644 4.962 4.320 -0.002 0.000 0.263 201 K C -1.614 174.957 176.600 -0.048 0.000 0.966 201 K CA -0.963 54.996 56.287 -0.547 0.000 0.851 201 K CB 2.373 34.431 32.500 -0.736 0.000 1.395 201 K HN 0.432 nan 8.250 nan 0.000 0.440 202 D N 1.169 121.574 120.400 0.008 0.000 2.339 202 D HA 0.094 4.732 4.640 -0.002 0.000 0.245 202 D C -0.586 175.818 176.300 0.173 0.000 1.115 202 D CA 0.254 54.423 54.000 0.281 0.000 0.917 202 D CB 1.021 41.943 40.800 0.203 0.000 1.192 202 D HN 0.444 nan 8.370 nan 0.000 0.428 203 D N 0.461 120.981 120.400 0.201 0.000 2.329 203 D HA -0.045 4.594 4.640 -0.002 0.000 0.246 203 D C 1.443 177.753 176.300 0.017 0.000 1.111 203 D CA -0.286 53.781 54.000 0.111 0.000 0.941 203 D CB 0.896 41.768 40.800 0.119 0.000 1.169 203 D HN 0.327 nan 8.370 nan 0.000 0.441 204 E N 1.883 121.994 120.200 -0.149 0.000 2.171 204 E HA -0.263 4.085 4.350 -0.002 0.000 0.197 204 E C 0.539 177.044 176.600 -0.158 0.000 0.997 204 E CA 1.219 57.409 56.400 -0.350 0.000 0.810 204 E CB -0.454 28.622 29.700 -1.040 0.000 0.738 204 E HN 0.481 nan 8.360 nan 0.000 0.467 205 N N 0.813 119.475 118.700 -0.063 0.000 2.322 205 N HA 0.044 4.783 4.740 -0.002 0.000 0.194 205 N C 0.184 175.740 175.510 0.076 0.000 1.126 205 N CA -0.077 52.975 53.050 0.005 0.000 0.845 205 N CB 0.143 38.648 38.487 0.029 0.000 0.976 205 N HN 0.092 nan 8.380 nan 0.000 0.475 206 I N 1.695 122.321 120.570 0.093 0.000 2.281 206 I HA 0.202 4.371 4.170 -0.002 0.000 0.293 206 I C 0.100 176.265 176.117 0.080 0.000 1.085 206 I CA -0.028 61.358 61.300 0.143 0.000 1.257 206 I CB -0.140 37.972 38.000 0.186 0.000 1.430 206 I HN 0.187 nan 8.210 nan 0.000 0.489 207 N N 3.357 122.083 118.700 0.045 0.000 3.039 207 N HA 0.170 4.909 4.740 -0.002 0.000 0.188 207 N C -0.236 175.287 175.510 0.023 0.000 1.310 207 N CA -0.357 52.695 53.050 0.004 0.000 1.111 207 N CB 0.569 39.025 38.487 -0.052 0.000 1.311 207 N HN 0.346 nan 8.380 nan 0.000 0.490 208 S N 0.266 115.947 115.700 -0.032 0.000 2.750 208 S HA 0.413 4.882 4.470 -0.002 0.000 0.276 208 S C -1.746 172.766 174.600 -0.146 0.000 1.165 208 S CA -0.408 57.789 58.200 -0.005 0.000 1.047 208 S CB 1.014 64.310 63.200 0.160 0.000 1.056 208 S HN 0.264 nan 8.310 nan 0.000 0.481 209 Q N 3.215 122.806 119.800 -0.348 0.000 2.605 209 Q HA 0.492 4.831 4.340 -0.002 0.000 0.296 209 Q C -2.120 173.599 176.000 -0.469 0.000 1.056 209 Q CA -1.878 53.630 55.803 -0.491 0.000 0.778 209 Q CB 1.342 29.558 28.738 -0.870 0.000 1.497 209 Q HN 0.245 nan 8.270 nan 0.000 0.443 210 P HA -0.158 nan 4.420 nan 0.000 0.219 210 P C 0.415 177.672 177.300 -0.072 0.000 1.146 210 P CA 1.255 64.277 63.100 -0.130 0.000 0.808 210 P CB 0.098 31.784 31.700 -0.025 0.000 0.779 211 F N -2.690 117.278 119.950 0.030 0.000 2.743 211 F HA 0.371 4.896 4.527 -0.002 0.000 0.297 211 F C 0.801 176.622 175.800 0.036 0.000 1.131 211 F CA -0.174 57.846 58.000 0.033 0.000 1.426 211 F CB -0.473 38.550 39.000 0.039 0.000 1.116 211 F HN -0.198 nan 8.300 nan 0.000 0.583 212 M N 1.364 120.847 119.600 -0.196 0.000 2.437 212 M HA 0.294 4.773 4.480 -0.002 0.000 0.203 212 M C -1.465 174.750 176.300 -0.143 0.000 0.957 212 M CA -0.481 54.796 55.300 -0.040 0.000 0.872 212 M CB 0.914 33.623 32.600 0.182 0.000 2.556 212 M HN -0.174 nan 8.290 nan 0.000 0.428 213 R N 3.280 123.735 120.500 -0.075 0.000 2.615 213 R HA 0.288 4.627 4.340 -0.002 0.000 0.270 213 R C 1.073 177.368 176.300 -0.007 0.000 1.081 213 R CA -0.138 55.927 56.100 -0.059 0.000 1.154 213 R CB 0.382 30.617 30.300 -0.109 0.000 1.063 213 R HN 0.941 nan 8.270 nan 0.000 0.519 214 W N 3.176 124.414 121.300 -0.104 0.000 2.388 214 W HA -0.106 4.552 4.660 -0.002 0.000 0.294 214 W C 1.011 177.473 176.519 -0.096 0.000 1.212 214 W CA 0.509 57.800 57.345 -0.091 0.000 1.271 214 W CB -0.548 28.795 29.460 -0.196 0.000 1.126 214 W HN 0.455 nan 8.180 nan 0.000 0.535 215 R N 1.248 121.161 120.500 -0.977 0.000 2.091 215 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 215 R C 2.131 178.359 176.300 -0.121 0.000 1.136 215 R CA 2.423 58.068 56.100 -0.758 0.000 0.959 215 R CB -0.433 29.267 30.300 -1.001 0.000 0.856 215 R HN 0.281 nan 8.270 nan 0.000 0.437 216 E N 0.360 120.519 120.200 -0.068 0.000 2.077 216 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 216 E C 2.007 178.780 176.600 0.287 0.000 0.989 216 E CA 0.994 57.461 56.400 0.110 0.000 0.800 216 E CB -0.186 29.633 29.700 0.197 0.000 0.746 216 E HN 0.223 nan 8.360 nan 0.000 0.452 217 R N -0.193 120.472 120.500 0.275 0.000 2.091 217 R HA -0.193 4.146 4.340 -0.002 0.000 0.238 217 R C 1.853 178.376 176.300 0.372 0.000 1.136 217 R CA 1.371 57.649 56.100 0.296 0.000 0.959 217 R CB -0.204 30.201 30.300 0.174 0.000 0.856 217 R HN 0.200 nan 8.270 nan 0.000 0.437 218 Y N 0.320 120.721 120.300 0.168 0.000 2.145 218 Y HA -0.220 4.329 4.550 -0.003 0.000 0.286 218 Y C 2.143 178.056 175.900 0.021 0.000 1.145 218 Y CA 0.856 59.038 58.100 0.136 0.000 1.148 218 Y CB -0.487 38.098 38.460 0.209 0.000 0.981 218 Y HN 0.051 nan 8.280 nan 0.000 0.507 219 L N -1.108 120.210 121.223 0.158 0.000 1.948 219 L HA -0.234 4.104 4.340 -0.002 0.000 0.212 219 L C 2.364 179.211 176.870 -0.038 0.000 1.074 219 L CA 1.800 56.616 54.840 -0.040 0.000 0.753 219 L CB -1.806 40.143 42.059 -0.184 0.000 0.888 219 L HN 0.182 nan 8.230 nan 0.000 0.432 220 F N 0.092 120.079 119.950 0.062 0.000 2.091 220 F HA -0.290 4.235 4.527 -0.003 0.000 0.299 220 F C 2.607 178.426 175.800 0.032 0.000 1.103 220 F CA 1.843 59.869 58.000 0.043 0.000 1.228 220 F CB -0.835 38.200 39.000 0.059 0.000 0.984 220 F HN 0.127 nan 8.300 nan 0.000 0.477 221 T N -0.129 114.563 114.554 0.230 0.000 2.759 221 T HA -0.195 4.154 4.350 -0.002 0.000 0.269 221 T C 2.000 176.739 174.700 0.065 0.000 1.042 221 T CA 1.147 63.300 62.100 0.089 0.000 1.140 221 T CB -0.145 68.726 68.868 0.005 0.000 0.864 221 T HN 0.063 nan 8.240 nan 0.000 0.455 222 M N 0.807 120.441 119.600 0.056 0.000 2.229 222 M HA 0.014 4.493 4.480 -0.002 0.000 0.264 222 M C 2.284 178.610 176.300 0.043 0.000 1.063 222 M CA 1.223 56.544 55.300 0.035 0.000 1.114 222 M CB -0.977 31.616 32.600 -0.013 0.000 1.387 222 M HN 0.237 nan 8.290 nan 0.000 0.420 223 E N 0.789 121.017 120.200 0.047 0.000 2.077 223 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 223 E C 1.914 178.546 176.600 0.053 0.000 0.989 223 E CA 1.900 58.324 56.400 0.040 0.000 0.800 223 E CB -0.211 29.519 29.700 0.049 0.000 0.746 223 E HN 0.344 nan 8.360 nan 0.000 0.452 224 A N 0.239 123.110 122.820 0.085 0.000 1.902 224 A HA -0.132 4.186 4.320 -0.002 0.000 0.217 224 A C 2.525 180.214 177.584 0.176 0.000 1.181 224 A CA 1.707 53.821 52.037 0.128 0.000 0.623 224 A CB -0.843 18.238 19.000 0.135 0.000 0.818 224 A HN 0.209 nan 8.150 nan 0.000 0.443 225 V N 1.096 121.086 119.914 0.127 0.000 2.343 225 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 225 V C 2.264 178.428 176.094 0.117 0.000 1.051 225 V CA 2.103 64.481 62.300 0.130 0.000 1.036 225 V CB -0.896 31.004 31.823 0.128 0.000 0.654 225 V HN 0.575 nan 8.190 nan 0.000 0.451 226 N N 0.001 118.757 118.700 0.093 0.000 2.216 226 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 226 N C 1.865 177.429 175.510 0.089 0.000 1.017 226 N CA 1.059 54.154 53.050 0.075 0.000 0.861 226 N CB -0.153 38.363 38.487 0.049 0.000 0.986 226 N HN 0.519 nan 8.380 nan 0.000 0.428 227 K N 1.119 121.584 120.400 0.109 0.000 2.057 227 K HA -0.001 4.318 4.320 -0.002 0.000 0.207 227 K C 2.132 178.885 176.600 0.255 0.000 1.049 227 K CA 1.050 57.422 56.287 0.143 0.000 0.931 227 K CB -0.117 32.406 32.500 0.037 0.000 0.714 227 K HN 0.082 nan 8.250 nan 0.000 0.440 228 A N 1.077 124.069 122.820 0.288 0.000 1.883 228 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 228 A C 2.257 179.891 177.584 0.082 0.000 1.186 228 A CA 2.226 54.358 52.037 0.158 0.000 0.624 228 A CB -0.794 18.263 19.000 0.095 0.000 0.822 228 A HN 0.311 nan 8.150 nan 0.000 0.444 229 S N -0.377 115.371 115.700 0.080 0.000 2.359 229 S HA -0.071 4.397 4.470 -0.002 0.000 0.224 229 S C 2.144 176.773 174.600 0.048 0.000 1.035 229 S CA 1.674 59.904 58.200 0.051 0.000 1.018 229 S CB -0.503 62.728 63.200 0.052 0.000 0.876 229 S HN 0.886 nan 8.310 nan 0.000 0.448 230 A N 0.533 123.391 122.820 0.064 0.000 2.067 230 A HA 0.340 4.658 4.320 -0.002 0.000 0.219 230 A C 2.156 179.775 177.584 0.057 0.000 1.158 230 A CA 1.541 53.611 52.037 0.055 0.000 0.661 230 A CB -0.816 18.218 19.000 0.057 0.000 0.801 230 A HN 0.754 nan 8.150 nan 0.000 0.452 231 A N -1.046 121.818 122.820 0.075 0.000 2.238 231 A HA 0.253 4.572 4.320 -0.002 0.000 0.210 231 A C 1.859 179.454 177.584 0.019 0.000 1.179 231 A CA 1.675 53.749 52.037 0.062 0.000 0.827 231 A CB -0.335 18.727 19.000 0.104 0.000 0.856 231 A HN 0.725 nan 8.150 nan 0.000 0.488 232 T N -6.886 107.675 114.554 0.012 0.000 2.992 232 T HA 0.408 4.756 4.350 -0.002 0.000 0.255 232 T C 1.337 176.035 174.700 -0.003 0.000 0.938 232 T CA 1.109 63.204 62.100 -0.008 0.000 0.895 232 T CB 0.086 68.938 68.868 -0.027 0.000 1.221 232 T HN 1.632 nan 8.240 nan 0.000 0.512 233 G N 1.439 110.243 108.800 0.007 0.000 2.136 233 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.242 233 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.242 233 G C -0.333 174.568 174.900 0.002 0.000 0.989 233 G CA 0.255 45.360 45.100 0.008 0.000 0.682 233 G HN 0.715 nan 8.290 nan 0.000 0.522 234 E N -1.082 119.114 120.200 -0.005 0.000 2.281 234 E HA 0.576 4.924 4.350 -0.002 0.000 0.262 234 E C -0.265 176.329 176.600 -0.011 0.000 0.933 234 E CA -1.101 55.288 56.400 -0.019 0.000 0.809 234 E CB 2.460 32.134 29.700 -0.044 0.000 1.242 234 E HN 0.041 nan 8.360 nan 0.000 0.418 235 V N 3.342 123.244 119.914 -0.021 0.000 2.389 235 V HA 0.106 4.225 4.120 -0.002 0.000 0.264 235 V C 0.110 176.197 176.094 -0.011 0.000 1.049 235 V CA -0.133 62.167 62.300 0.001 0.000 0.932 235 V CB 0.220 32.046 31.823 0.005 0.000 1.011 235 V HN 0.443 nan 8.190 nan 0.000 0.475 236 K N 3.158 123.577 120.400 0.030 0.000 2.139 236 K HA 0.843 5.161 4.320 -0.002 0.000 0.243 236 K C 0.203 176.905 176.600 0.170 0.000 0.983 236 K CA -0.410 55.907 56.287 0.050 0.000 0.890 236 K CB 2.149 34.685 32.500 0.061 0.000 1.090 236 K HN 0.797 nan 8.250 nan 0.000 0.445 237 G N 0.034 109.015 108.800 0.301 0.000 2.720 237 G HA2 0.399 4.357 3.960 -0.002 0.000 0.295 237 G HA3 0.399 4.357 3.960 -0.002 0.000 0.295 237 G C -2.082 173.133 174.900 0.525 0.000 1.437 237 G CA -0.421 44.962 45.100 0.472 0.000 0.886 237 G HN 0.594 nan 8.290 nan 0.000 0.509 238 H N 0.153 119.374 119.070 0.252 0.000 2.689 238 H HA 0.565 5.120 4.556 -0.002 0.000 0.346 238 H C -1.122 174.305 175.328 0.164 0.000 1.037 238 H CA -0.831 55.314 56.048 0.161 0.000 1.234 238 H CB 0.979 30.809 29.762 0.114 0.000 1.572 238 H HN 0.361 nan 8.280 nan 0.000 0.524 239 Y N 5.606 125.529 120.300 -0.628 0.000 2.730 239 Y HA 0.093 4.641 4.550 -0.002 0.000 0.354 239 Y C 0.183 175.822 175.900 -0.436 0.000 1.139 239 Y CA -0.436 57.367 58.100 -0.494 0.000 1.516 239 Y CB -0.650 37.525 38.460 -0.476 0.000 1.204 239 Y HN 0.457 nan 8.280 nan 0.000 0.520 240 L N 4.166 125.321 121.223 -0.114 0.000 2.278 240 L HA 0.210 4.548 4.340 -0.002 0.000 0.287 240 L C 0.679 177.514 176.870 -0.059 0.000 1.072 240 L CA -0.048 54.685 54.840 -0.177 0.000 0.819 240 L CB 0.412 42.163 42.059 -0.514 0.000 1.176 240 L HN 0.576 nan 8.230 nan 0.000 0.435 241 N N 2.038 120.764 118.700 0.043 0.000 2.430 241 N HA 0.155 4.894 4.740 -0.002 0.000 0.265 241 N C 0.709 176.270 175.510 0.085 0.000 1.100 241 N CA -0.434 52.652 53.050 0.059 0.000 0.961 241 N CB 1.141 39.666 38.487 0.063 0.000 1.075 241 N HN 0.512 nan 8.380 nan 0.000 0.478 242 V N 0.463 120.368 119.914 -0.013 0.000 3.542 242 V HA 0.186 4.305 4.120 -0.002 0.000 0.296 242 V C 0.608 176.582 176.094 -0.199 0.000 1.364 242 V CA -0.275 61.953 62.300 -0.119 0.000 1.118 242 V CB -0.209 31.514 31.823 -0.167 0.000 0.972 242 V HN 0.437 nan 8.190 nan 0.000 0.430 243 T N 3.191 117.663 114.554 -0.137 0.000 2.871 243 T HA 0.542 4.890 4.350 -0.002 0.000 0.296 243 T C 0.212 174.805 174.700 -0.178 0.000 0.998 243 T CA 1.207 63.222 62.100 -0.142 0.000 1.162 243 T CB 0.500 69.309 68.868 -0.098 0.000 0.947 243 T HN 1.088 nan 8.240 nan 0.000 0.536 244 A N 2.233 124.941 122.820 -0.186 0.000 2.588 244 A HA 0.830 5.149 4.320 -0.002 0.000 0.290 244 A C 1.075 178.570 177.584 -0.148 0.000 1.136 244 A CA -0.205 51.719 52.037 -0.189 0.000 0.681 244 A CB 0.294 19.138 19.000 -0.260 0.000 1.282 244 A HN 0.750 nan 8.150 nan 0.000 0.421 245 A N -0.419 122.325 122.820 -0.127 0.000 1.930 245 A HA 0.349 4.668 4.320 -0.002 0.000 0.217 245 A C 1.312 178.836 177.584 -0.100 0.000 1.175 245 A CA 2.431 54.408 52.037 -0.099 0.000 0.627 245 A CB -0.740 18.213 19.000 -0.078 0.000 0.815 245 A HN 2.009 nan 8.150 nan 0.000 0.443 246 T N -5.804 108.683 114.554 -0.112 0.000 2.916 246 T HA 0.509 4.858 4.350 -0.002 0.000 0.292 246 T C 0.592 175.208 174.700 -0.141 0.000 1.064 246 T CA -0.142 61.896 62.100 -0.103 0.000 1.011 246 T CB 1.321 70.146 68.868 -0.072 0.000 1.152 246 T HN -0.025 nan 8.240 nan 0.000 0.510 247 M N 0.736 120.255 119.600 -0.135 0.000 2.117 247 M HA 0.020 4.498 4.480 -0.002 0.000 0.262 247 M C 1.841 178.050 176.300 -0.151 0.000 1.065 247 M CA 1.785 56.958 55.300 -0.213 0.000 1.114 247 M CB -1.030 31.477 32.600 -0.155 0.000 1.361 247 M HN 0.830 nan 8.290 nan 0.000 0.408 248 E N -0.345 119.845 120.200 -0.017 0.000 2.085 248 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 248 E C 1.988 178.580 176.600 -0.013 0.000 0.994 248 E CA 1.532 57.967 56.400 0.059 0.000 0.801 248 E CB -0.297 29.421 29.700 0.031 0.000 0.743 248 E HN 0.501 nan 8.360 nan 0.000 0.453 249 E N 0.098 120.239 120.200 -0.097 0.000 2.072 249 E HA -0.076 4.272 4.350 -0.002 0.000 0.191 249 E C 1.852 178.285 176.600 -0.279 0.000 0.985 249 E CA 1.157 57.453 56.400 -0.173 0.000 0.801 249 E CB -0.088 29.502 29.700 -0.183 0.000 0.750 249 E HN 0.248 nan 8.360 nan 0.000 0.452 250 M N -0.835 118.593 119.600 -0.286 0.000 2.117 250 M HA -0.166 4.312 4.480 -0.002 0.000 0.262 250 M C 1.749 177.834 176.300 -0.358 0.000 1.065 250 M CA 1.264 56.347 55.300 -0.362 0.000 1.114 250 M CB -0.385 31.983 32.600 -0.386 0.000 1.361 250 M HN 0.166 nan 8.290 nan 0.000 0.408 251 Y N 0.330 120.447 120.300 -0.304 0.000 2.224 251 Y HA -0.132 4.417 4.550 -0.003 0.000 0.289 251 Y C 2.664 178.412 175.900 -0.253 0.000 1.146 251 Y CA 1.192 59.092 58.100 -0.333 0.000 1.182 251 Y CB -1.057 37.290 38.460 -0.189 0.000 0.983 251 Y HN 0.220 nan 8.280 nan 0.000 0.524 252 A N 0.113 122.913 122.820 -0.033 0.000 1.902 252 A HA -0.200 4.118 4.320 -0.002 0.000 0.217 252 A C 2.325 179.874 177.584 -0.058 0.000 1.181 252 A CA 1.760 53.786 52.037 -0.018 0.000 0.623 252 A CB -0.459 18.526 19.000 -0.025 0.000 0.818 252 A HN 0.421 nan 8.150 nan 0.000 0.443 253 R N -0.687 119.579 120.500 -0.390 0.000 2.075 253 R HA 0.087 4.425 4.340 -0.002 0.000 0.226 253 R C 2.498 178.816 176.300 0.030 0.000 1.114 253 R CA 0.994 56.808 56.100 -0.477 0.000 0.972 253 R CB -0.411 29.345 30.300 -0.906 0.000 0.869 253 R HN 0.477 nan 8.270 nan 0.000 0.437 254 A N 1.605 124.308 122.820 -0.194 0.000 1.902 254 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 254 A C 1.738 179.277 177.584 -0.076 0.000 1.181 254 A CA 1.650 53.469 52.037 -0.364 0.000 0.623 254 A CB -0.678 17.644 19.000 -1.130 0.000 0.818 254 A HN 0.369 nan 8.150 nan 0.000 0.443 255 N N -1.633 117.097 118.700 0.049 0.000 2.166 255 N HA -0.123 4.615 4.740 -0.002 0.000 0.186 255 N C 1.469 177.237 175.510 0.430 0.000 1.019 255 N CA 1.295 54.559 53.050 0.358 0.000 0.856 255 N CB -0.216 38.439 38.487 0.279 0.000 0.993 255 N HN 0.468 nan 8.380 nan 0.000 0.426 256 F N 1.813 121.917 119.950 0.257 0.000 2.186 256 F HA 0.062 4.588 4.527 -0.002 0.000 0.299 256 F C 2.197 178.214 175.800 0.362 0.000 1.090 256 F CA 0.724 58.908 58.000 0.306 0.000 1.307 256 F CB -0.672 38.562 39.000 0.390 0.000 1.019 256 F HN -0.035 nan 8.300 nan 0.000 0.489 257 A N 0.198 123.290 122.820 0.453 0.000 1.902 257 A HA -0.231 4.087 4.320 -0.002 0.000 0.217 257 A C 2.410 180.115 177.584 0.201 0.000 1.181 257 A CA 1.808 54.003 52.037 0.263 0.000 0.623 257 A CB -0.806 18.343 19.000 0.248 0.000 0.818 257 A HN 0.368 nan 8.150 nan 0.000 0.443 258 K N -0.127 120.467 120.400 0.324 0.000 2.097 258 K HA -0.158 4.161 4.320 -0.002 0.000 0.205 258 K C 1.811 178.514 176.600 0.172 0.000 1.050 258 K CA 1.645 58.105 56.287 0.288 0.000 0.938 258 K CB -0.184 32.569 32.500 0.422 0.000 0.718 258 K HN 0.649 nan 8.250 nan 0.000 0.442 259 E N 0.463 120.772 120.200 0.181 0.000 2.106 259 E HA -0.120 4.228 4.350 -0.002 0.000 0.192 259 E C 1.846 178.465 176.600 0.031 0.000 0.984 259 E CA 0.851 57.327 56.400 0.127 0.000 0.806 259 E CB 0.038 29.865 29.700 0.213 0.000 0.750 259 E HN 0.298 nan 8.360 nan 0.000 0.458 260 L N -0.705 120.481 121.223 -0.061 0.000 2.554 260 L HA 0.119 4.458 4.340 -0.002 0.000 0.226 260 L C 1.458 178.310 176.870 -0.029 0.000 1.137 260 L CA 0.505 55.281 54.840 -0.107 0.000 0.863 260 L CB 0.031 41.936 42.059 -0.258 0.000 0.985 260 L HN 0.337 nan 8.230 nan 0.000 0.451 261 G N -0.510 108.298 108.800 0.014 0.000 2.176 261 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.232 261 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.232 261 G C 0.430 175.358 174.900 0.047 0.000 0.986 261 G CA 0.281 45.401 45.100 0.032 0.000 0.643 261 G HN 0.289 nan 8.290 nan 0.000 0.522 262 S N -0.600 115.129 115.700 0.048 0.000 2.558 262 S HA 0.261 4.729 4.470 -0.002 0.000 0.293 262 S C 1.606 176.252 174.600 0.078 0.000 1.292 262 S CA 0.641 58.879 58.200 0.064 0.000 1.063 262 S CB 1.415 64.642 63.200 0.046 0.000 0.831 262 S HN 1.319 nan 8.310 nan 0.000 0.499 263 V N 5.872 125.841 119.914 0.091 0.000 3.235 263 V HA 0.452 4.571 4.120 -0.002 0.000 0.259 263 V C 0.495 176.621 176.094 0.053 0.000 1.133 263 V CA 0.952 63.306 62.300 0.089 0.000 1.128 263 V CB -0.426 31.481 31.823 0.139 0.000 0.757 263 V HN 0.765 nan 8.190 nan 0.000 0.469 264 I N 0.165 120.749 120.570 0.024 0.000 2.918 264 I HA 0.483 4.651 4.170 -0.002 0.000 0.301 264 I C -1.294 174.765 176.117 -0.097 0.000 1.312 264 I CA -1.024 60.216 61.300 -0.099 0.000 1.007 264 I CB 2.265 40.097 38.000 -0.281 0.000 1.281 264 I HN 0.207 nan 8.210 nan 0.000 0.440 265 I N 3.470 123.953 120.570 -0.146 0.000 3.264 265 I HA 0.679 4.847 4.170 -0.002 0.000 0.315 265 I C -1.265 174.748 176.117 -0.174 0.000 1.154 265 I CA -0.980 60.256 61.300 -0.108 0.000 0.962 265 I CB 2.288 40.279 38.000 -0.016 0.000 1.265 265 I HN 0.730 nan 8.210 nan 0.000 0.463 266 M N 2.919 122.464 119.600 -0.091 0.000 2.631 266 M HA 0.834 5.312 4.480 -0.002 0.000 0.288 266 M C -1.463 174.827 176.300 -0.016 0.000 1.260 266 M CA -0.752 54.527 55.300 -0.035 0.000 0.842 266 M CB 2.848 35.493 32.600 0.075 0.000 1.743 266 M HN 0.764 nan 8.290 nan 0.000 0.461 267 I N -1.816 118.753 120.570 -0.000 0.000 2.913 267 I HA 0.677 4.846 4.170 -0.002 0.000 0.302 267 I C -1.638 174.475 176.117 -0.006 0.000 1.246 267 I CA -0.825 60.456 61.300 -0.031 0.000 1.010 267 I CB 2.435 40.399 38.000 -0.060 0.000 1.259 267 I HN 0.623 nan 8.210 nan 0.000 0.434 271 V N 2.119 122.038 119.914 0.008 0.000 3.078 271 V HA -0.145 3.974 4.120 -0.002 0.000 0.265 271 V C 2.313 178.373 176.094 -0.056 0.000 1.122 271 V CA 1.981 64.267 62.300 -0.024 0.000 1.141 271 V CB -0.406 31.404 31.823 -0.022 0.000 0.735 271 V HN 0.532 nan 8.190 nan 0.000 0.498 272 I N -1.143 119.392 120.570 -0.057 0.000 2.394 272 I HA 0.349 4.517 4.170 -0.002 0.000 0.251 272 I C 1.066 177.129 176.117 -0.090 0.000 1.136 272 I CA 1.017 62.271 61.300 -0.078 0.000 1.425 272 I CB -0.683 37.266 38.000 -0.085 0.000 1.079 272 I HN 0.331 nan 8.210 nan 0.000 0.425 273 G N -0.268 108.475 108.800 -0.094 0.000 2.587 273 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.686 273 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.686 273 G C -0.321 174.562 174.900 -0.029 0.000 1.236 273 G CA -0.171 44.831 45.100 -0.163 0.000 0.820 273 G HN 0.135 nan 8.290 nan 0.000 0.645 274 Y N 0.432 120.721 120.300 -0.018 0.000 2.151 274 Y HA -0.121 4.428 4.550 -0.003 0.000 0.284 274 Y C 3.324 179.209 175.900 -0.025 0.000 1.166 274 Y CA 2.392 60.480 58.100 -0.021 0.000 1.163 274 Y CB -1.226 37.205 38.460 -0.048 0.000 0.974 274 Y HN 0.619 nan 8.280 nan 0.000 0.511 275 T N -0.091 114.532 114.554 0.116 0.000 2.777 275 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 275 T C 2.237 176.942 174.700 0.010 0.000 1.040 275 T CA 1.283 63.413 62.100 0.051 0.000 1.141 275 T CB -0.570 68.309 68.868 0.019 0.000 0.868 275 T HN 0.422 nan 8.240 nan 0.000 0.444 276 A N 1.037 123.843 122.820 -0.022 0.000 1.930 276 A HA 0.026 4.344 4.320 -0.002 0.000 0.217 276 A C 2.259 179.808 177.584 -0.059 0.000 1.175 276 A CA 1.021 53.011 52.037 -0.078 0.000 0.627 276 A CB -0.727 18.209 19.000 -0.106 0.000 0.815 276 A HN 0.502 nan 8.150 nan 0.000 0.443 277 I N -0.653 119.917 120.570 -0.000 0.000 2.179 277 I HA -0.324 3.844 4.170 -0.002 0.000 0.242 277 I C 2.839 178.977 176.117 0.034 0.000 1.088 277 I CA 1.613 62.927 61.300 0.023 0.000 1.357 277 I CB -0.405 37.645 38.000 0.084 0.000 1.051 277 I HN 0.433 nan 8.210 nan 0.000 0.409 278 Q N -0.074 119.758 119.800 0.053 0.000 2.124 278 Q HA -0.189 4.149 4.340 -0.002 0.000 0.202 278 Q C 2.223 178.256 176.000 0.055 0.000 0.977 278 Q CA 2.104 57.942 55.803 0.059 0.000 0.850 278 Q CB -0.180 28.596 28.738 0.062 0.000 0.901 278 Q HN 0.516 nan 8.270 nan 0.000 0.429 279 T N 0.672 115.245 114.554 0.032 0.000 2.746 279 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 279 T C 1.718 176.469 174.700 0.084 0.000 1.039 279 T CA 1.017 63.144 62.100 0.045 0.000 1.142 279 T CB -0.023 68.820 68.868 -0.041 0.000 0.866 279 T HN 0.167 nan 8.240 nan 0.000 0.444 280 M N 0.933 120.544 119.600 0.019 0.000 2.254 280 M HA 0.189 4.667 4.480 -0.002 0.000 0.265 280 M C 2.757 179.164 176.300 0.179 0.000 1.066 280 M CA 0.804 56.148 55.300 0.073 0.000 1.123 280 M CB -1.466 31.109 32.600 -0.041 0.000 1.388 280 M HN 0.297 nan 8.290 nan 0.000 0.425 281 A N 0.079 122.963 122.820 0.108 0.000 1.933 281 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 281 A C 2.350 180.000 177.584 0.111 0.000 1.175 281 A CA 1.845 53.939 52.037 0.094 0.000 0.628 281 A CB -0.595 18.442 19.000 0.062 0.000 0.814 281 A HN 0.479 nan 8.150 nan 0.000 0.444 282 K N -1.801 118.676 120.400 0.128 0.000 2.057 282 K HA -0.197 4.121 4.320 -0.002 0.000 0.206 282 K C 1.869 178.555 176.600 0.144 0.000 1.050 282 K CA 1.438 57.791 56.287 0.111 0.000 0.935 282 K CB -0.308 32.259 32.500 0.111 0.000 0.715 282 K HN 0.629 nan 8.250 nan 0.000 0.439 283 W N 1.341 122.687 121.300 0.078 0.000 2.335 283 W HA -0.233 4.426 4.660 -0.003 0.000 0.311 283 W C 1.956 178.511 176.519 0.060 0.000 1.213 283 W CA 2.552 59.962 57.345 0.108 0.000 1.274 283 W CB -0.353 29.224 29.460 0.196 0.000 1.148 283 W HN 0.186 nan 8.180 nan 0.000 0.498 284 A N 0.451 123.414 122.820 0.238 0.000 1.902 284 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 284 A C 1.931 179.447 177.584 -0.114 0.000 1.181 284 A CA 2.099 54.165 52.037 0.049 0.000 0.623 284 A CB -0.903 18.187 19.000 0.150 0.000 0.818 284 A HN 0.315 nan 8.150 nan 0.000 0.443 285 R N 0.394 120.859 120.500 -0.058 0.000 2.120 285 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 285 R C 0.842 177.066 176.300 -0.127 0.000 1.123 285 R CA 1.986 58.044 56.100 -0.069 0.000 0.975 285 R CB -0.628 29.655 30.300 -0.028 0.000 0.866 285 R HN 0.415 nan 8.270 nan 0.000 0.446 286 D N -0.494 119.794 120.400 -0.187 0.000 2.347 286 D HA 0.017 4.656 4.640 -0.002 0.000 0.213 286 D C 0.166 176.253 176.300 -0.356 0.000 0.985 286 D CA 0.698 54.558 54.000 -0.233 0.000 0.879 286 D CB 0.102 40.769 40.800 -0.222 0.000 0.919 286 D HN 0.272 nan 8.370 nan 0.000 0.526 287 N N 1.067 119.462 118.700 -0.509 0.000 2.299 287 N HA -0.014 4.724 4.740 -0.002 0.000 0.246 287 N C -0.899 174.409 175.510 -0.337 0.000 1.254 287 N CA -0.033 52.676 53.050 -0.568 0.000 0.879 287 N CB 1.078 38.827 38.487 -1.230 0.000 1.214 287 N HN 0.010 nan 8.380 nan 0.000 0.510 288 D N 1.029 121.303 120.400 -0.210 0.000 2.704 288 D HA -0.227 4.412 4.640 -0.002 0.000 0.232 288 D C -0.058 176.195 176.300 -0.078 0.000 1.183 288 D CA 0.838 54.772 54.000 -0.110 0.000 0.647 288 D CB -0.848 39.906 40.800 -0.075 0.000 1.013 288 D HN 0.314 nan 8.370 nan 0.000 0.415 289 M N 0.240 119.792 119.600 -0.080 0.000 2.535 289 M HA 0.477 4.955 4.480 -0.002 0.000 0.314 289 M C -0.932 175.363 176.300 -0.008 0.000 1.153 289 M CA -0.697 54.602 55.300 -0.002 0.000 0.924 289 M CB 1.861 34.524 32.600 0.104 0.000 1.710 289 M HN 0.062 nan 8.290 nan 0.000 0.451 290 I N 4.349 124.895 120.570 -0.040 0.000 2.395 290 I HA 0.249 4.418 4.170 -0.002 0.000 0.289 290 I C -0.955 175.049 176.117 -0.187 0.000 1.023 290 I CA -0.731 60.494 61.300 -0.126 0.000 1.350 290 I CB 0.986 38.874 38.000 -0.188 0.000 1.409 290 I HN 0.505 nan 8.210 nan 0.000 0.507 291 L N 7.932 129.047 121.223 -0.180 0.000 2.277 291 L HA 0.349 4.688 4.340 -0.002 0.000 0.284 291 L C -0.483 176.229 176.870 -0.264 0.000 1.028 291 L CA -0.265 54.479 54.840 -0.160 0.000 0.835 291 L CB 0.472 42.505 42.059 -0.043 0.000 1.215 291 L HN 0.478 nan 8.230 nan 0.000 0.425 292 H N 4.244 123.029 119.070 -0.475 0.000 2.527 292 H HA 0.562 5.116 4.556 -0.002 0.000 0.321 292 H C -1.208 174.016 175.328 -0.173 0.000 1.087 292 H CA -0.453 55.315 56.048 -0.467 0.000 1.337 292 H CB 1.301 30.527 29.762 -0.893 0.000 1.440 292 H HN 0.632 nan 8.280 nan 0.000 0.490 293 L N 6.493 127.403 121.223 -0.522 0.000 2.298 293 L HA 0.238 4.577 4.340 -0.002 0.000 0.284 293 L C -1.271 175.377 176.870 -0.369 0.000 1.013 293 L CA -0.586 54.079 54.840 -0.290 0.000 0.824 293 L CB 0.802 42.773 42.059 -0.147 0.000 1.221 293 L HN 0.789 nan 8.230 nan 0.000 0.418 294 H N 4.571 123.455 119.070 -0.310 0.000 2.604 294 H HA 0.288 4.843 4.556 -0.003 0.000 0.306 294 H C -0.028 175.106 175.328 -0.324 0.000 1.075 294 H CA -0.626 55.124 56.048 -0.498 0.000 1.357 294 H CB 0.989 30.596 29.762 -0.258 0.000 1.426 294 H HN 0.769 nan 8.280 nan 0.000 0.470 295 R N 3.489 123.663 120.500 -0.543 0.000 3.441 295 R HA 0.277 4.616 4.340 -0.002 0.000 0.225 295 R C 0.458 176.679 176.300 -0.132 0.000 1.756 295 R CA 0.114 56.081 56.100 -0.221 0.000 1.504 295 R CB -0.844 29.332 30.300 -0.206 0.000 1.183 295 R HN 0.435 nan 8.270 nan 0.000 0.567 296 A N 1.018 123.930 122.820 0.154 0.000 2.580 296 A HA 0.360 4.678 4.320 -0.002 0.000 0.244 296 A C 1.701 179.307 177.584 0.037 0.000 1.045 296 A CA 0.604 52.756 52.037 0.190 0.000 0.761 296 A CB -0.579 18.526 19.000 0.176 0.000 0.962 296 A HN 0.823 nan 8.150 nan 0.000 0.512 297 G N 2.537 111.324 108.800 -0.022 0.000 2.253 297 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.251 297 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.251 297 G C 1.114 175.888 174.900 -0.210 0.000 0.998 297 G CA 1.164 46.223 45.100 -0.069 0.000 0.621 297 G HN 1.124 nan 8.290 nan 0.000 0.524 298 N N 1.289 119.840 118.700 -0.249 0.000 2.037 298 N HA -0.128 4.611 4.740 -0.002 0.000 0.196 298 N C 2.166 177.204 175.510 -0.787 0.000 1.034 298 N CA 2.603 55.345 53.050 -0.514 0.000 0.861 298 N CB -0.531 37.795 38.487 -0.269 0.000 1.039 298 N HN 0.408 nan 8.380 nan 0.000 0.427 299 S N -1.302 114.131 115.700 -0.445 0.000 2.528 299 S HA -0.102 4.366 4.470 -0.002 0.000 0.244 299 S C 1.669 176.095 174.600 -0.290 0.000 0.982 299 S CA 1.053 59.054 58.200 -0.331 0.000 0.953 299 S CB -0.587 62.481 63.200 -0.220 0.000 0.754 299 S HN 0.473 nan 8.310 nan 0.000 0.529 300 T N 0.786 115.126 114.554 -0.356 0.000 2.915 300 T HA -0.075 4.273 4.350 -0.002 0.000 0.269 300 T C 1.163 175.811 174.700 -0.086 0.000 1.071 300 T CA 1.142 63.135 62.100 -0.179 0.000 1.132 300 T CB -0.120 68.685 68.868 -0.104 0.000 0.878 300 T HN 0.814 nan 8.240 nan 0.000 0.479 301 Y N -1.277 119.040 120.300 0.028 0.000 2.563 301 Y HA 0.509 5.057 4.550 -0.002 0.000 0.250 301 Y C 1.875 177.804 175.900 0.048 0.000 1.126 301 Y CA -0.016 58.110 58.100 0.043 0.000 1.231 301 Y CB -0.351 38.115 38.460 0.010 0.000 1.288 301 Y HN 0.135 nan 8.280 nan 0.000 0.537 302 S N -0.793 114.859 115.700 -0.081 0.000 2.512 302 S HA 0.169 4.637 4.470 -0.002 0.000 0.216 302 S C 1.788 176.419 174.600 0.051 0.000 1.006 302 S CA 0.076 58.316 58.200 0.067 0.000 0.915 302 S CB 0.092 63.284 63.200 -0.013 0.000 0.824 302 S HN 0.240 nan 8.310 nan 0.000 0.497 303 R N 1.836 122.335 120.500 -0.003 0.000 2.062 303 R HA 0.146 4.484 4.340 -0.002 0.000 0.231 303 R C 0.526 176.864 176.300 0.062 0.000 1.136 303 R CA 1.455 57.562 56.100 0.012 0.000 0.948 303 R CB -0.587 29.699 30.300 -0.024 0.000 0.845 303 R HN 0.353 nan 8.270 nan 0.000 0.430 304 Q N 0.595 120.448 119.800 0.087 0.000 2.340 304 Q HA 0.023 4.362 4.340 -0.002 0.000 0.249 304 Q C 0.288 176.371 176.000 0.137 0.000 0.957 304 Q CA 0.290 56.158 55.803 0.108 0.000 0.882 304 Q CB 1.051 29.862 28.738 0.123 0.000 1.235 304 Q HN 0.223 nan 8.270 nan 0.000 0.439 305 K N 1.666 122.142 120.400 0.126 0.000 2.400 305 K HA -0.042 4.277 4.320 -0.002 0.000 0.194 305 K C 0.962 177.651 176.600 0.148 0.000 1.033 305 K CA 0.603 56.973 56.287 0.139 0.000 1.021 305 K CB 0.422 32.991 32.500 0.116 0.000 0.808 305 K HN 0.548 nan 8.250 nan 0.000 0.505 306 N N -0.855 117.935 118.700 0.151 0.000 2.405 306 N HA -0.083 4.655 4.740 -0.002 0.000 0.175 306 N C -0.172 175.491 175.510 0.255 0.000 1.051 306 N CA 0.510 53.657 53.050 0.163 0.000 0.899 306 N CB 0.098 38.663 38.487 0.130 0.000 1.000 306 N HN 0.153 nan 8.380 nan 0.000 0.451 307 H N -1.563 117.604 119.070 0.162 0.000 3.046 307 H HA 0.574 5.128 4.556 -0.003 0.000 0.363 307 H C 0.190 175.678 175.328 0.267 0.000 1.203 307 H CA 0.487 56.670 56.048 0.226 0.000 1.169 307 H CB 1.649 31.529 29.762 0.195 0.000 1.851 307 H HN 0.330 nan 8.280 nan 0.000 0.546 308 G N 1.805 110.592 108.800 -0.022 0.000 2.358 308 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.198 308 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.198 308 G C -1.331 173.646 174.900 0.128 0.000 1.220 308 G CA -0.270 44.893 45.100 0.106 0.000 1.187 308 G HN 0.639 nan 8.290 nan 0.000 0.544 309 M N 1.117 120.805 119.600 0.146 0.000 2.386 309 M HA 0.357 4.836 4.480 -0.002 0.000 0.293 309 M C -0.477 175.912 176.300 0.150 0.000 1.120 309 M CA -0.753 54.583 55.300 0.061 0.000 0.909 309 M CB 2.242 34.732 32.600 -0.183 0.000 1.661 309 M HN 0.608 nan 8.290 nan 0.000 0.452 310 N N 1.686 120.428 118.700 0.071 0.000 2.497 310 N HA 0.073 4.811 4.740 -0.002 0.000 0.271 310 N C 0.357 175.885 175.510 0.030 0.000 1.142 310 N CA 0.117 53.241 53.050 0.123 0.000 0.965 310 N CB 0.872 39.450 38.487 0.152 0.000 1.077 310 N HN 0.689 nan 8.380 nan 0.000 0.462 311 F N 5.106 124.967 119.950 -0.148 0.000 2.271 311 F HA -0.201 4.324 4.527 -0.002 0.000 0.302 311 F C 2.201 177.654 175.800 -0.577 0.000 1.063 311 F CA 1.549 59.291 58.000 -0.429 0.000 1.362 311 F CB 0.091 38.657 39.000 -0.723 0.000 1.060 311 F HN 0.690 nan 8.300 nan 0.000 0.521 312 R N -0.841 119.380 120.500 -0.465 0.000 2.148 312 R HA -0.068 4.271 4.340 -0.002 0.000 0.227 312 R C 1.803 177.847 176.300 -0.426 0.000 1.103 312 R CA 1.615 57.515 56.100 -0.332 0.000 0.983 312 R CB -1.308 29.112 30.300 0.201 0.000 0.874 312 R HN 0.291 nan 8.270 nan 0.000 0.451 313 V N 1.383 120.999 119.914 -0.497 0.000 2.358 313 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 313 V C 2.205 177.629 176.094 -1.117 0.000 1.047 313 V CA 1.343 63.165 62.300 -0.797 0.000 1.035 313 V CB -0.361 30.922 31.823 -0.900 0.000 0.658 313 V HN 0.156 nan 8.190 nan 0.000 0.452 314 I N -0.411 119.631 120.570 -0.881 0.000 2.286 314 I HA -0.202 3.966 4.170 -0.002 0.000 0.248 314 I C 2.482 178.271 176.117 -0.548 0.000 1.115 314 I CA 1.251 62.187 61.300 -0.607 0.000 1.392 314 I CB -0.798 37.036 38.000 -0.277 0.000 1.065 314 I HN 0.299 nan 8.210 nan 0.000 0.418 315 C N 0.262 119.093 119.300 -0.782 0.000 2.429 315 C HA -0.169 4.289 4.460 -0.002 0.000 0.277 315 C C 2.741 177.590 174.990 -0.235 0.000 1.262 315 C CA 0.774 59.452 59.018 -0.567 0.000 1.733 315 C CB -0.934 26.465 27.740 -0.569 0.000 2.010 315 C HN 0.452 nan 8.230 nan 0.000 0.483 316 K N -0.541 119.746 120.400 -0.187 0.000 2.001 316 K HA -0.146 4.172 4.320 -0.002 0.000 0.208 316 K C 1.995 178.672 176.600 0.128 0.000 1.048 316 K CA 1.556 57.905 56.287 0.103 0.000 0.932 316 K CB -0.296 32.175 32.500 -0.049 0.000 0.715 316 K HN 0.505 nan 8.250 nan 0.000 0.437 317 W N 1.002 122.192 121.300 -0.185 0.000 2.335 317 W HA -0.135 4.524 4.660 -0.002 0.000 0.311 317 W C 2.064 178.443 176.519 -0.233 0.000 1.213 317 W CA 0.729 57.908 57.345 -0.277 0.000 1.274 317 W CB -0.823 28.415 29.460 -0.370 0.000 1.148 317 W HN 0.095 nan 8.180 nan 0.000 0.498 318 M N -0.372 119.248 119.600 0.034 0.000 2.229 318 M HA -0.104 4.374 4.480 -0.002 0.000 0.264 318 M C 2.044 178.311 176.300 -0.055 0.000 1.063 318 M CA 1.230 56.519 55.300 -0.018 0.000 1.114 318 M CB -1.362 31.213 32.600 -0.042 0.000 1.387 318 M HN 0.035 nan 8.290 nan 0.000 0.420 319 R N 0.086 120.534 120.500 -0.088 0.000 2.115 319 R HA -0.027 4.311 4.340 -0.002 0.000 0.226 319 R C 1.961 178.198 176.300 -0.105 0.000 1.100 319 R CA 0.980 56.975 56.100 -0.175 0.000 0.980 319 R CB -0.038 30.021 30.300 -0.401 0.000 0.875 319 R HN 0.346 nan 8.270 nan 0.000 0.445 320 M N -0.350 119.230 119.600 -0.034 0.000 2.123 320 M HA -0.049 4.429 4.480 -0.002 0.000 0.263 320 M C 2.475 178.785 176.300 0.016 0.000 1.069 320 M CA 1.696 56.946 55.300 -0.084 0.000 1.133 320 M CB -0.265 32.069 32.600 -0.443 0.000 1.356 320 M HN 0.160 nan 8.290 nan 0.000 0.415 321 A N 0.111 122.938 122.820 0.011 0.000 1.948 321 A HA 0.001 4.320 4.320 -0.002 0.000 0.220 321 A C 1.808 179.432 177.584 0.068 0.000 1.177 321 A CA 1.817 53.900 52.037 0.077 0.000 0.636 321 A CB -1.049 17.975 19.000 0.040 0.000 0.815 321 A HN 0.730 nan 8.150 nan 0.000 0.449 322 G N -2.719 106.095 108.800 0.022 0.000 2.155 322 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.135 322 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.135 322 G C 0.008 174.904 174.900 -0.007 0.000 1.023 322 G CA -0.029 45.077 45.100 0.010 0.000 0.688 322 G HN 0.828 nan 8.290 nan 0.000 0.499 323 V N 0.680 120.579 119.914 -0.025 0.000 2.649 323 V HA 0.341 4.459 4.120 -0.002 0.000 0.292 323 V C 1.141 177.204 176.094 -0.050 0.000 1.055 323 V CA 0.374 62.650 62.300 -0.040 0.000 1.023 323 V CB 1.403 33.197 31.823 -0.047 0.000 0.992 323 V HN 0.311 nan 8.190 nan 0.000 0.480 324 D N 1.736 122.105 120.400 -0.051 0.000 2.240 324 D HA 0.107 4.745 4.640 -0.002 0.000 0.206 324 D C 0.511 176.903 176.300 0.153 0.000 0.963 324 D CA 1.046 55.048 54.000 0.004 0.000 0.863 324 D CB 0.277 41.052 40.800 -0.042 0.000 0.973 324 D HN 0.689 nan 8.370 nan 0.000 0.501 325 H N -1.003 117.981 119.070 -0.144 0.000 2.834 325 H HA 0.658 5.212 4.556 -0.002 0.000 0.369 325 H C -0.811 174.371 175.328 -0.242 0.000 1.174 325 H CA -0.888 55.069 56.048 -0.151 0.000 1.165 325 H CB 3.246 32.964 29.762 -0.073 0.000 1.820 325 H HN -0.162 nan 8.280 nan 0.000 0.558 326 I N 1.291 121.835 120.570 -0.042 0.000 2.735 326 I HA 0.033 4.202 4.170 -0.002 0.000 0.287 326 I C -0.933 175.239 176.117 0.093 0.000 1.452 326 I CA -0.374 60.906 61.300 -0.033 0.000 1.061 326 I CB 1.454 39.440 38.000 -0.023 0.000 1.383 326 I HN 0.744 nan 8.210 nan 0.000 0.425 327 H N 6.866 125.877 119.070 -0.097 0.000 3.138 327 H HA 0.159 4.713 4.556 -0.002 0.000 0.275 327 H C 0.652 175.947 175.328 -0.055 0.000 0.997 327 H CA 0.366 56.360 56.048 -0.089 0.000 1.460 327 H CB 0.927 30.575 29.762 -0.190 0.000 1.524 327 H HN 0.661 nan 8.280 nan 0.000 0.532 328 A N 3.702 126.576 122.820 0.089 0.000 2.390 328 A HA 0.398 4.717 4.320 -0.002 0.000 0.232 328 A C 1.218 178.959 177.584 0.262 0.000 1.233 328 A CA 0.294 52.470 52.037 0.231 0.000 0.907 328 A CB 0.343 19.378 19.000 0.060 0.000 0.967 328 A HN 0.951 nan 8.150 nan 0.000 0.512 329 G N -0.876 107.990 108.800 0.110 0.000 2.662 329 G HA2 0.251 4.210 3.960 -0.002 0.000 0.686 329 G HA3 0.251 4.210 3.960 -0.002 0.000 0.686 329 G C -0.109 174.870 174.900 0.131 0.000 1.271 329 G CA -0.126 45.026 45.100 0.086 0.000 0.816 329 G HN 1.461 nan 8.290 nan 0.000 0.608 330 T N -2.889 111.668 114.554 0.006 0.000 2.870 330 T HA 0.781 5.129 4.350 -0.002 0.000 0.277 330 T C 0.961 175.611 174.700 -0.084 0.000 1.000 330 T CA 0.346 62.426 62.100 -0.034 0.000 0.982 330 T CB 1.974 70.791 68.868 -0.085 0.000 1.249 330 T HN 1.342 nan 8.240 nan 0.000 0.589 331 V N 0.076 119.911 119.914 -0.132 0.000 3.484 331 V HA 0.147 4.265 4.120 -0.002 0.000 0.252 331 V C 1.724 177.733 176.094 -0.142 0.000 1.282 331 V CA 0.513 62.675 62.300 -0.230 0.000 1.104 331 V CB 0.991 32.481 31.823 -0.555 0.000 0.868 331 V HN 0.867 nan 8.190 nan 0.000 0.457 332 V N -1.682 118.199 119.914 -0.056 0.000 3.319 332 V HA 0.650 4.768 4.120 -0.002 0.000 0.317 332 V C 0.895 177.059 176.094 0.117 0.000 1.411 332 V CA 0.325 62.651 62.300 0.043 0.000 1.112 332 V CB -0.296 31.561 31.823 0.057 0.000 1.031 332 V HN 0.232 nan 8.190 nan 0.000 0.448 333 G N 1.566 110.366 108.800 0.000 0.000 2.510 333 G HA2 0.316 4.274 3.960 -0.002 0.000 0.280 333 G HA3 0.316 4.274 3.960 -0.002 0.000 0.280 333 G C 0.709 175.365 174.900 -0.406 0.000 1.386 333 G CA 0.036 45.073 45.100 -0.105 0.000 1.047 333 G HN 0.507 nan 8.290 nan 0.000 0.527 334 K N -1.375 118.521 120.400 -0.842 0.000 2.305 334 K HA 0.150 4.469 4.320 -0.002 0.000 0.199 334 K C 0.396 176.691 176.600 -0.509 0.000 1.047 334 K CA 0.117 55.708 56.287 -1.160 0.000 0.976 334 K CB -0.124 31.678 32.500 -1.163 0.000 0.765 334 K HN 0.087 nan 8.250 nan 0.000 0.474 335 L N 2.467 123.489 121.223 -0.336 0.000 2.421 335 L HA 0.254 4.592 4.340 -0.002 0.000 0.263 335 L C 0.326 177.098 176.870 -0.163 0.000 1.122 335 L CA -0.563 54.142 54.840 -0.225 0.000 0.804 335 L CB 0.749 42.694 42.059 -0.189 0.000 1.150 335 L HN 0.197 nan 8.230 nan 0.000 0.457 336 E N 0.831 120.950 120.200 -0.134 0.000 2.442 336 E HA 0.380 4.728 4.350 -0.002 0.000 0.262 336 E C -0.021 176.546 176.600 -0.055 0.000 1.004 336 E CA 0.583 56.935 56.400 -0.081 0.000 0.928 336 E CB 0.491 30.149 29.700 -0.069 0.000 0.937 336 E HN 0.714 nan 8.360 nan 0.000 0.446 337 G N 4.017 112.795 108.800 -0.037 0.000 3.163 337 G HA2 0.084 4.043 3.960 -0.002 0.000 0.266 337 G HA3 0.084 4.043 3.960 -0.002 0.000 0.266 337 G C -1.260 173.587 174.900 -0.089 0.000 3.692 337 G CA -0.557 44.521 45.100 -0.037 0.000 0.490 337 G HN 0.679 nan 8.290 nan 0.000 0.318 338 D N 3.206 123.557 120.400 -0.082 0.000 2.458 338 D HA 0.290 4.929 4.640 -0.002 0.000 0.243 338 D C 0.105 176.287 176.300 -0.196 0.000 1.146 338 D CA -1.109 52.822 54.000 -0.115 0.000 0.877 338 D CB 1.793 42.546 40.800 -0.078 0.000 1.176 338 D HN 0.147 nan 8.370 nan 0.000 0.461 339 P HA -0.196 nan 4.420 nan 0.000 0.216 339 P C 1.479 178.651 177.300 -0.213 0.000 1.153 339 P CA 1.343 64.247 63.100 -0.327 0.000 0.858 339 P CB 0.164 31.632 31.700 -0.387 0.000 0.789 340 I N -0.821 119.660 120.570 -0.148 0.000 2.286 340 I HA -0.152 4.017 4.170 -0.002 0.000 0.245 340 I C 2.551 178.549 176.117 -0.197 0.000 1.104 340 I CA 0.899 62.124 61.300 -0.126 0.000 1.397 340 I CB -0.557 37.400 38.000 -0.072 0.000 1.072 340 I HN -0.174 nan 8.210 nan 0.000 0.417 341 I N 0.866 121.291 120.570 -0.242 0.000 2.226 341 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 341 I C 2.579 178.237 176.117 -0.766 0.000 1.100 341 I CA 1.759 62.819 61.300 -0.400 0.000 1.374 341 I CB -1.591 36.221 38.000 -0.312 0.000 1.057 341 I HN 0.238 nan 8.210 nan 0.000 0.413 342 T N 0.441 114.654 114.554 -0.568 0.000 2.788 342 T HA -0.190 4.159 4.350 -0.002 0.000 0.268 342 T C 2.067 176.625 174.700 -0.238 0.000 1.044 342 T CA 1.077 62.903 62.100 -0.456 0.000 1.139 342 T CB -0.250 68.482 68.868 -0.227 0.000 0.867 342 T HN 0.277 nan 8.240 nan 0.000 0.454 343 R N 0.577 120.939 120.500 -0.229 0.000 2.105 343 R HA -0.096 4.242 4.340 -0.002 0.000 0.239 343 R C 2.641 178.930 176.300 -0.019 0.000 1.135 343 R CA 1.518 57.546 56.100 -0.120 0.000 0.967 343 R CB -0.696 29.539 30.300 -0.108 0.000 0.861 343 R HN 0.463 nan 8.270 nan 0.000 0.442 344 G N 0.376 109.103 108.800 -0.123 0.000 2.459 344 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.217 344 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.217 344 G C 1.406 176.424 174.900 0.196 0.000 1.183 344 G CA 0.826 45.910 45.100 -0.026 0.000 0.776 344 G HN 0.351 nan 8.290 nan 0.000 0.552 345 F N -0.686 119.365 119.950 0.169 0.000 2.095 345 F HA -0.127 4.399 4.527 -0.002 0.000 0.298 345 F C 2.631 178.536 175.800 0.175 0.000 1.104 345 F CA 0.754 58.861 58.000 0.178 0.000 1.232 345 F CB -0.380 38.812 39.000 0.321 0.000 0.987 345 F HN 0.047 nan 8.300 nan 0.000 0.475 346 Y N 0.834 121.260 120.300 0.210 0.000 2.181 346 Y HA -0.190 4.359 4.550 -0.002 0.000 0.288 346 Y C 2.266 178.211 175.900 0.075 0.000 1.146 346 Y CA 1.090 59.258 58.100 0.112 0.000 1.164 346 Y CB -0.757 37.746 38.460 0.071 0.000 0.982 346 Y HN -0.044 nan 8.280 nan 0.000 0.515 347 K N -0.833 119.709 120.400 0.236 0.000 2.057 347 K HA -0.134 4.184 4.320 -0.002 0.000 0.207 347 K C 1.994 178.693 176.600 0.166 0.000 1.049 347 K CA 1.824 58.208 56.287 0.160 0.000 0.931 347 K CB -0.439 32.139 32.500 0.129 0.000 0.714 347 K HN 0.214 nan 8.250 nan 0.000 0.440 348 T N 1.878 116.550 114.554 0.198 0.000 2.759 348 T HA -0.104 4.245 4.350 -0.002 0.000 0.269 348 T C 1.762 176.535 174.700 0.122 0.000 1.042 348 T CA 1.101 63.359 62.100 0.263 0.000 1.140 348 T CB -0.091 68.909 68.868 0.219 0.000 0.864 348 T HN 0.124 nan 8.240 nan 0.000 0.455 349 L N -0.374 120.832 121.223 -0.028 0.000 2.270 349 L HA 0.116 4.454 4.340 -0.002 0.000 0.210 349 L C 1.916 178.636 176.870 -0.251 0.000 1.104 349 L CA 0.333 55.052 54.840 -0.202 0.000 0.804 349 L CB -0.147 41.801 42.059 -0.185 0.000 0.937 349 L HN 0.193 nan 8.230 nan 0.000 0.450 350 L N -1.019 120.127 121.223 -0.129 0.000 2.445 350 L HA 0.202 4.540 4.340 -0.002 0.000 0.207 350 L C 0.685 177.510 176.870 -0.074 0.000 1.053 350 L CA 0.527 55.307 54.840 -0.099 0.000 0.841 350 L CB -0.444 41.607 42.059 -0.013 0.000 1.074 350 L HN 0.047 nan 8.230 nan 0.000 0.479 351 L N 1.956 123.181 121.223 0.003 0.000 2.461 351 L HA 0.140 4.478 4.340 -0.002 0.000 0.272 351 L C -1.072 175.865 176.870 0.112 0.000 1.197 351 L CA -0.785 54.098 54.840 0.072 0.000 0.836 351 L CB -0.264 41.874 42.059 0.132 0.000 1.105 351 L HN 0.013 nan 8.230 nan 0.000 0.477 352 P HA -0.057 nan 4.420 nan 0.000 0.236 352 P C -0.168 177.302 177.300 0.283 0.000 1.177 352 P CA 0.615 63.819 63.100 0.174 0.000 0.773 352 P CB 0.569 32.330 31.700 0.101 0.000 0.878 353 K N -0.202 120.349 120.400 0.251 0.000 2.543 353 K HA 0.424 4.743 4.320 -0.002 0.000 0.255 353 K C -1.843 174.855 176.600 0.162 0.000 0.934 353 K CA -0.809 55.586 56.287 0.181 0.000 0.810 353 K CB 1.522 34.083 32.500 0.101 0.000 1.315 353 K HN -0.265 nan 8.250 nan 0.000 0.433 354 L N 2.802 124.086 121.223 0.102 0.000 2.325 354 L HA 0.478 4.817 4.340 -0.002 0.000 0.278 354 L C -0.559 176.337 176.870 0.045 0.000 1.023 354 L CA -0.146 54.746 54.840 0.086 0.000 0.811 354 L CB 1.687 43.787 42.059 0.069 0.000 1.249 354 L HN 0.676 nan 8.230 nan 0.000 0.431 355 E N 1.937 122.158 120.200 0.035 0.000 2.199 355 E HA 0.396 4.745 4.350 -0.002 0.000 0.269 355 E C -0.695 175.895 176.600 -0.016 0.000 0.899 355 E CA -1.023 55.384 56.400 0.012 0.000 0.772 355 E CB 2.038 31.741 29.700 0.005 0.000 1.155 355 E HN 0.319 nan 8.360 nan 0.000 0.408 356 R N 2.767 123.251 120.500 -0.027 0.000 2.537 356 R HA -0.019 4.319 4.340 -0.002 0.000 0.281 356 R C -0.612 175.598 176.300 -0.150 0.000 0.988 356 R CA 0.560 56.607 56.100 -0.089 0.000 1.077 356 R CB 0.236 30.488 30.300 -0.080 0.000 0.932 356 R HN 0.457 nan 8.270 nan 0.000 0.409 357 N N 6.004 124.562 118.700 -0.236 0.000 2.664 357 N HA 0.033 4.771 4.740 -0.002 0.000 0.268 357 N C 0.776 176.036 175.510 -0.417 0.000 1.222 357 N CA -0.358 52.538 53.050 -0.256 0.000 0.805 357 N CB 0.893 39.284 38.487 -0.161 0.000 1.399 357 N HN 0.561 nan 8.380 nan 0.000 0.547 358 L N 1.697 122.581 121.223 -0.566 0.000 2.129 358 L HA -0.190 4.148 4.340 -0.002 0.000 0.212 358 L C 2.064 178.635 176.870 -0.498 0.000 1.087 358 L CA 1.650 55.966 54.840 -0.874 0.000 0.757 358 L CB -0.330 40.917 42.059 -1.354 0.000 0.896 358 L HN 0.624 nan 8.230 nan 0.000 0.434 359 Q N -0.278 119.366 119.800 -0.261 0.000 2.046 359 Q HA -0.189 4.150 4.340 -0.002 0.000 0.200 359 Q C 1.877 177.812 176.000 -0.108 0.000 0.975 359 Q CA 1.265 57.017 55.803 -0.085 0.000 0.836 359 Q CB 0.025 28.731 28.738 -0.052 0.000 0.896 359 Q HN 0.593 nan 8.270 nan 0.000 0.428 360 E N -0.873 119.231 120.200 -0.161 0.000 2.427 360 E HA -0.023 4.325 4.350 -0.002 0.000 0.196 360 E C 0.875 177.382 176.600 -0.155 0.000 1.028 360 E CA 0.409 56.719 56.400 -0.149 0.000 0.864 360 E CB 0.227 29.852 29.700 -0.127 0.000 0.813 360 E HN 0.540 nan 8.360 nan 0.000 0.514 361 G N 1.025 109.668 108.800 -0.261 0.000 2.157 361 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.239 361 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.239 361 G C -0.088 174.652 174.900 -0.266 0.000 0.982 361 G CA -0.269 44.673 45.100 -0.263 0.000 0.650 361 G HN 0.081 nan 8.290 nan 0.000 0.527 362 L N 1.165 122.214 121.223 -0.291 0.000 2.312 362 L HA 0.603 4.941 4.340 -0.002 0.000 0.287 362 L C 1.070 177.747 176.870 -0.321 0.000 1.091 362 L CA -0.178 54.574 54.840 -0.146 0.000 0.846 362 L CB 0.188 42.205 42.059 -0.071 0.000 1.219 362 L HN 0.095 nan 8.230 nan 0.000 0.439 363 F N 2.378 122.127 119.950 -0.336 0.000 2.789 363 F HA 0.203 4.729 4.527 -0.002 0.000 0.300 363 F C 0.339 175.781 175.800 -0.596 0.000 1.132 363 F CA 0.000 57.664 58.000 -0.559 0.000 1.404 363 F CB -0.161 38.304 39.000 -0.892 0.000 1.114 363 F HN 0.165 nan 8.300 nan 0.000 0.584 364 F N -0.680 119.341 119.950 0.119 0.000 2.563 364 F HA 0.383 4.908 4.527 -0.002 0.000 0.316 364 F C -0.139 175.665 175.800 0.006 0.000 1.076 364 F CA -1.770 56.276 58.000 0.077 0.000 0.921 364 F CB 0.781 39.816 39.000 0.058 0.000 1.209 364 F HN -0.398 nan 8.300 nan 0.000 0.462 365 D N 2.334 122.863 120.400 0.216 0.000 2.304 365 D HA 0.454 5.093 4.640 -0.002 0.000 0.250 365 D C -0.657 175.672 176.300 0.048 0.000 1.107 365 D CA 0.266 54.321 54.000 0.091 0.000 0.885 365 D CB 1.220 42.060 40.800 0.067 0.000 1.192 365 D HN 0.473 nan 8.370 nan 0.000 0.436 366 M N 1.997 121.580 119.600 -0.028 0.000 2.234 366 M HA 0.152 4.630 4.480 -0.002 0.000 0.267 366 M C -1.239 174.944 176.300 -0.195 0.000 1.022 366 M CA -0.663 54.546 55.300 -0.151 0.000 0.993 366 M CB 1.592 34.030 32.600 -0.271 0.000 1.836 366 M HN 0.113 nan 8.290 nan 0.000 0.479 367 E N 2.501 122.610 120.200 -0.150 0.000 2.390 367 E HA 0.039 4.388 4.350 -0.002 0.000 0.261 367 E C -0.623 175.887 176.600 -0.150 0.000 1.076 367 E CA 0.408 56.765 56.400 -0.072 0.000 0.905 367 E CB 0.894 30.582 29.700 -0.021 0.000 0.984 367 E HN 0.819 nan 8.360 nan 0.000 0.427 368 W N 0.258 121.561 121.300 0.006 0.000 3.123 368 W HA 0.268 4.927 4.660 -0.002 0.000 0.383 368 W C 0.859 177.378 176.519 -0.000 0.000 1.102 368 W CA 0.310 57.653 57.345 -0.004 0.000 1.865 368 W CB 0.337 29.793 29.460 -0.007 0.000 1.111 368 W HN 0.783 nan 8.180 nan 0.000 0.621 369 A N 0.325 123.261 122.820 0.193 0.000 2.774 369 A HA -0.348 3.971 4.320 -0.002 0.000 0.290 369 A C 1.338 179.005 177.584 0.139 0.000 1.484 369 A CA 1.336 53.456 52.037 0.139 0.000 0.863 369 A CB -1.869 17.202 19.000 0.119 0.000 0.989 369 A HN 0.687 nan 8.150 nan 0.000 0.554 370 S N -3.508 112.282 115.700 0.150 0.000 3.228 370 S HA -0.211 4.258 4.470 -0.002 0.000 0.282 370 S C 0.393 175.038 174.600 0.074 0.000 1.286 370 S CA 1.114 59.372 58.200 0.098 0.000 1.066 370 S CB -2.010 61.231 63.200 0.068 0.000 1.277 370 S HN 1.134 nan 8.310 nan 0.000 0.661 371 L N 1.609 122.896 121.223 0.106 0.000 2.483 371 L HA 0.191 4.530 4.340 -0.002 0.000 0.276 371 L C 1.367 178.196 176.870 -0.068 0.000 1.213 371 L CA 0.068 54.929 54.840 0.036 0.000 0.843 371 L CB 0.222 42.323 42.059 0.070 0.000 1.107 371 L HN 0.247 nan 8.230 nan 0.000 0.487 372 R N 1.786 122.242 120.500 -0.073 0.000 2.861 372 R HA 0.090 4.428 4.340 -0.002 0.000 0.268 372 R C -0.302 175.886 176.300 -0.187 0.000 1.027 372 R CA -0.133 55.910 56.100 -0.095 0.000 1.163 372 R CB 0.325 30.591 30.300 -0.056 0.000 1.060 372 R HN 0.477 nan 8.270 nan 0.000 0.483 373 K N 0.641 120.946 120.400 -0.157 0.000 2.174 373 K HA 0.242 4.561 4.320 -0.002 0.000 0.275 373 K C -0.638 175.866 176.600 -0.161 0.000 1.015 373 K CA -0.553 55.614 56.287 -0.201 0.000 0.933 373 K CB 1.379 33.799 32.500 -0.134 0.000 1.025 373 K HN 0.147 nan 8.250 nan 0.000 0.463 374 V N 3.525 123.317 119.914 -0.204 0.000 2.509 374 V HA 0.155 4.274 4.120 -0.002 0.000 0.284 374 V C -0.107 175.908 176.094 -0.132 0.000 1.047 374 V CA -0.706 61.505 62.300 -0.148 0.000 0.952 374 V CB 1.296 33.008 31.823 -0.184 0.000 0.988 374 V HN 0.713 nan 8.190 nan 0.000 0.469 375 M N 9.256 128.803 119.600 -0.089 0.000 2.105 375 M HA 0.423 4.902 4.480 -0.002 0.000 0.350 375 M C -2.582 173.587 176.300 -0.218 0.000 1.308 375 M CA -1.551 53.654 55.300 -0.158 0.000 1.108 375 M CB 0.993 33.456 32.600 -0.228 0.000 1.622 375 M HN 0.288 nan 8.290 nan 0.000 0.468 376 P HA 0.221 nan 4.420 nan 0.000 0.275 376 P C -1.314 175.845 177.300 -0.235 0.000 1.228 376 P CA -0.375 62.505 63.100 -0.367 0.000 0.786 376 P CB 0.839 32.030 31.700 -0.849 0.000 0.927 377 V N 2.184 122.005 119.914 -0.155 0.000 2.540 377 V HA 0.676 4.794 4.120 -0.002 0.000 0.302 377 V C -0.107 175.920 176.094 -0.112 0.000 1.035 377 V CA -0.768 61.468 62.300 -0.106 0.000 0.873 377 V CB 1.745 33.536 31.823 -0.054 0.000 0.992 377 V HN 0.601 nan 8.190 nan 0.000 0.428 378 A N 3.272 126.032 122.820 -0.100 0.000 2.273 378 A HA 0.849 5.168 4.320 -0.002 0.000 0.315 378 A C -0.234 177.210 177.584 -0.234 0.000 1.256 378 A CA -0.380 51.601 52.037 -0.094 0.000 0.851 378 A CB 1.264 20.254 19.000 -0.016 0.000 1.172 378 A HN 0.875 nan 8.150 nan 0.000 0.508 379 S N 1.884 117.436 115.700 -0.248 0.000 2.536 379 S HA 0.776 5.244 4.470 -0.002 0.000 0.271 379 S C -0.468 174.019 174.600 -0.188 0.000 1.134 379 S CA 0.414 58.456 58.200 -0.263 0.000 0.897 379 S CB 1.330 64.345 63.200 -0.310 0.000 1.094 379 S HN 2.609 nan 8.310 nan 0.000 0.473 380 G N 1.761 110.449 108.800 -0.186 0.000 3.152 380 G HA2 0.454 4.412 3.960 -0.002 0.000 0.666 380 G HA3 0.454 4.412 3.960 -0.002 0.000 0.666 380 G C 0.916 175.687 174.900 -0.215 0.000 1.205 380 G CA 0.416 45.413 45.100 -0.171 0.000 1.178 380 G HN 2.191 nan 8.290 nan 0.000 0.510 381 G N 0.497 109.202 108.800 -0.158 0.000 2.212 381 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.266 381 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.266 381 G C 0.936 175.922 174.900 0.145 0.000 0.978 381 G CA 1.013 46.081 45.100 -0.054 0.000 0.632 381 G HN 2.327 nan 8.290 nan 0.000 0.537 382 I N -1.067 119.492 120.570 -0.019 0.000 2.886 382 I HA 0.835 5.003 4.170 -0.002 0.000 0.299 382 I C 0.292 176.537 176.117 0.213 0.000 1.044 382 I CA -0.608 60.684 61.300 -0.014 0.000 1.310 382 I CB 1.053 38.932 38.000 -0.200 0.000 1.441 382 I HN 0.452 nan 8.210 nan 0.000 0.578 383 H N 1.683 120.955 119.070 0.336 0.000 3.042 383 H HA 0.738 5.293 4.556 -0.002 0.000 0.346 383 H C -0.919 174.587 175.328 0.296 0.000 1.294 383 H CA -0.840 55.412 56.048 0.341 0.000 1.141 383 H CB 0.568 30.336 29.762 0.010 0.000 1.872 383 H HN 0.935 nan 8.280 nan 0.000 0.541 384 A N 0.403 123.348 122.820 0.208 0.000 2.531 384 A HA 0.438 4.757 4.320 -0.002 0.000 0.236 384 A C 1.611 179.375 177.584 0.300 0.000 1.062 384 A CA 1.099 53.210 52.037 0.124 0.000 0.760 384 A CB -1.207 17.817 19.000 0.039 0.000 0.995 384 A HN 2.001 nan 8.150 nan 0.000 0.501 385 G N 0.604 109.541 108.800 0.227 0.000 2.278 385 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.210 385 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.210 385 G C 0.660 175.706 174.900 0.244 0.000 1.000 385 G CA 0.552 45.818 45.100 0.275 0.000 0.635 385 G HN 0.727 nan 8.290 nan 0.000 0.495 386 Q N -0.717 119.124 119.800 0.068 0.000 2.247 386 Q HA 0.372 4.711 4.340 -0.002 0.000 0.211 386 Q C 2.233 178.160 176.000 -0.123 0.000 0.861 386 Q CA 0.194 55.923 55.803 -0.124 0.000 0.949 386 Q CB 0.141 28.765 28.738 -0.190 0.000 1.115 386 Q HN 0.412 nan 8.270 nan 0.000 0.507 387 M N 1.065 120.713 119.600 0.081 0.000 2.116 387 M HA -0.272 4.206 4.480 -0.002 0.000 0.255 387 M C 1.778 178.142 176.300 0.106 0.000 1.075 387 M CA 2.313 57.684 55.300 0.118 0.000 1.087 387 M CB -0.376 32.309 32.600 0.143 0.000 1.340 387 M HN 0.451 nan 8.290 nan 0.000 0.402 388 H N -2.494 116.651 119.070 0.125 0.000 2.353 388 H HA -0.078 4.476 4.556 -0.002 0.000 0.300 388 H C 1.804 177.268 175.328 0.226 0.000 1.090 388 H CA 1.574 57.747 56.048 0.209 0.000 1.327 388 H CB -0.749 29.131 29.762 0.197 0.000 1.383 388 H HN 0.571 nan 8.280 nan 0.000 0.508 389 Q N 0.848 120.426 119.800 -0.369 0.000 2.046 389 Q HA -0.042 4.297 4.340 -0.002 0.000 0.200 389 Q C 2.533 178.581 176.000 0.079 0.000 0.975 389 Q CA 1.372 57.090 55.803 -0.141 0.000 0.836 389 Q CB -0.039 28.625 28.738 -0.122 0.000 0.896 389 Q HN 0.464 nan 8.270 nan 0.000 0.428 390 L N 0.569 121.827 121.223 0.058 0.000 1.990 390 L HA -0.242 4.096 4.340 -0.002 0.000 0.213 390 L C 2.411 179.338 176.870 0.096 0.000 1.072 390 L CA 0.927 55.824 54.840 0.095 0.000 0.755 390 L CB -0.642 41.463 42.059 0.076 0.000 0.889 390 L HN 0.299 nan 8.230 nan 0.000 0.432 391 I N -0.690 119.935 120.570 0.092 0.000 2.179 391 I HA -0.341 3.827 4.170 -0.002 0.000 0.242 391 I C 2.582 178.785 176.117 0.144 0.000 1.088 391 I CA 1.700 63.037 61.300 0.062 0.000 1.357 391 I CB -1.627 36.313 38.000 -0.099 0.000 1.051 391 I HN 0.465 nan 8.210 nan 0.000 0.409 392 H N 0.324 119.500 119.070 0.176 0.000 2.319 392 H HA -0.250 4.305 4.556 -0.002 0.000 0.297 392 H C 2.303 177.567 175.328 -0.107 0.000 1.097 392 H CA 2.327 58.411 56.048 0.059 0.000 1.285 392 H CB 0.010 29.663 29.762 -0.182 0.000 1.368 392 H HN 0.227 nan 8.280 nan 0.000 0.495 393 Y N 0.484 120.671 120.300 -0.188 0.000 2.201 393 Y HA -0.035 4.513 4.550 -0.002 0.000 0.292 393 Y C 2.992 178.685 175.900 -0.344 0.000 1.119 393 Y CA 0.778 58.687 58.100 -0.317 0.000 1.127 393 Y CB -0.424 37.920 38.460 -0.194 0.000 1.019 393 Y HN 0.079 nan 8.280 nan 0.000 0.514 394 L N -1.183 119.983 121.223 -0.094 0.000 2.179 394 L HA 0.183 4.522 4.340 -0.002 0.000 0.208 394 L C 1.376 178.228 176.870 -0.029 0.000 1.096 394 L CA 0.724 55.422 54.840 -0.235 0.000 0.779 394 L CB -1.108 40.940 42.059 -0.019 0.000 0.922 394 L HN 0.420 nan 8.230 nan 0.000 0.443 395 G N 0.340 109.149 108.800 0.015 0.000 2.660 395 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.215 395 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.215 395 G C 0.266 175.209 174.900 0.072 0.000 1.345 395 G CA 0.237 45.368 45.100 0.053 0.000 0.877 395 G HN 0.221 nan 8.290 nan 0.000 0.549 396 E N -0.380 119.860 120.200 0.067 0.000 2.033 396 E HA -0.014 4.334 4.350 -0.002 0.000 0.189 396 E C 0.262 176.902 176.600 0.067 0.000 0.979 396 E CA 0.790 57.224 56.400 0.056 0.000 0.802 396 E CB -0.001 29.729 29.700 0.051 0.000 0.763 396 E HN 0.444 nan 8.360 nan 0.000 0.449 397 D N 1.558 122.005 120.400 0.077 0.000 2.383 397 D HA 0.139 4.777 4.640 -0.002 0.000 0.245 397 D C -0.589 175.747 176.300 0.059 0.000 1.263 397 D CA 0.290 54.324 54.000 0.055 0.000 0.936 397 D CB 1.189 42.014 40.800 0.041 0.000 1.053 397 D HN -0.037 nan 8.370 nan 0.000 0.507 398 V N 1.723 121.660 119.914 0.038 0.000 3.234 398 V HA 0.181 4.300 4.120 -0.002 0.000 0.280 398 V C -1.678 174.422 176.094 0.010 0.000 1.580 398 V CA -0.754 61.562 62.300 0.026 0.000 1.032 398 V CB 2.343 34.265 31.823 0.164 0.000 1.203 398 V HN 0.087 nan 8.190 nan 0.000 0.459 399 V N 5.903 125.805 119.914 -0.020 0.000 2.347 399 V HA 0.503 4.621 4.120 -0.002 0.000 0.280 399 V C -0.355 175.741 176.094 0.003 0.000 1.021 399 V CA -0.563 61.755 62.300 0.030 0.000 0.847 399 V CB 1.203 33.072 31.823 0.076 0.000 0.990 399 V HN 0.635 nan 8.190 nan 0.000 0.444 400 L N 5.694 126.929 121.223 0.020 0.000 2.278 400 L HA 0.393 4.731 4.340 -0.002 0.000 0.287 400 L C 0.359 177.124 176.870 -0.175 0.000 1.072 400 L CA 0.524 55.302 54.840 -0.103 0.000 0.819 400 L CB 0.858 42.958 42.059 0.069 0.000 1.176 400 L HN 0.650 nan 8.230 nan 0.000 0.435 401 Q N 4.353 123.932 119.800 -0.369 0.000 2.347 401 Q HA 0.427 4.765 4.340 -0.002 0.000 0.262 401 Q C -1.382 174.344 176.000 -0.457 0.000 0.980 401 Q CA -0.296 55.347 55.803 -0.267 0.000 0.867 401 Q CB 1.430 30.055 28.738 -0.189 0.000 1.242 401 Q HN 0.352 nan 8.270 nan 0.000 0.453 402 F N 1.007 120.938 119.950 -0.032 0.000 2.347 402 F HA 0.360 4.886 4.527 -0.002 0.000 0.366 402 F C 1.005 176.781 175.800 -0.040 0.000 1.107 402 F CA -0.646 57.331 58.000 -0.039 0.000 1.058 402 F CB 1.299 40.287 39.000 -0.021 0.000 1.236 402 F HN 0.671 nan 8.300 nan 0.000 0.456 403 G N 1.813 110.652 108.800 0.066 0.000 2.658 403 G HA2 0.065 4.024 3.960 -0.002 0.000 0.217 403 G HA3 0.065 4.024 3.960 -0.002 0.000 0.217 403 G C 1.719 176.648 174.900 0.049 0.000 1.319 403 G CA 0.528 45.653 45.100 0.041 0.000 0.885 403 G HN 0.770 nan 8.290 nan 0.000 0.553 404 G N 0.475 109.284 108.800 0.015 0.000 2.471 404 G HA2 0.155 4.113 3.960 -0.002 0.000 0.219 404 G HA3 0.155 4.113 3.960 -0.002 0.000 0.219 404 G C 1.600 176.473 174.900 -0.045 0.000 1.125 404 G CA 1.190 46.299 45.100 0.014 0.000 0.775 404 G HN 0.685 nan 8.290 nan 0.000 0.548 405 G N -0.501 108.239 108.800 -0.101 0.000 2.708 405 G HA2 0.134 4.092 3.960 -0.002 0.000 0.210 405 G HA3 0.134 4.092 3.960 -0.002 0.000 0.210 405 G C 1.300 176.244 174.900 0.074 0.000 1.141 405 G CA 1.527 46.505 45.100 -0.203 0.000 0.788 405 G HN 0.402 nan 8.290 nan 0.000 0.531 406 T N 0.048 114.689 114.554 0.144 0.000 3.272 406 T HA 0.133 4.481 4.350 -0.002 0.000 0.247 406 T C 2.281 177.093 174.700 0.187 0.000 0.990 406 T CA -0.068 62.125 62.100 0.154 0.000 1.213 406 T CB -0.048 68.877 68.868 0.095 0.000 1.124 406 T HN 0.124 nan 8.240 nan 0.000 0.401 407 I N 2.059 122.711 120.570 0.136 0.000 2.423 407 I HA -0.070 4.098 4.170 -0.002 0.000 0.254 407 I C 2.660 178.888 176.117 0.184 0.000 1.151 407 I CA 1.268 62.639 61.300 0.119 0.000 1.421 407 I CB -0.511 37.528 38.000 0.065 0.000 1.079 407 I HN 0.357 nan 8.210 nan 0.000 0.431 408 G N -0.401 108.567 108.800 0.281 0.000 2.471 408 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.219 408 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.219 408 G C 0.821 175.922 174.900 0.334 0.000 1.125 408 G CA 0.059 45.383 45.100 0.374 0.000 0.775 408 G HN 0.377 nan 8.290 nan 0.000 0.548 409 H N 1.939 121.164 119.070 0.259 0.000 3.115 409 H HA -0.004 4.550 4.556 -0.003 0.000 0.324 409 H C -0.882 174.439 175.328 -0.011 0.000 1.007 409 H CA -0.574 55.508 56.048 0.058 0.000 1.385 409 H CB 1.674 31.482 29.762 0.075 0.000 1.351 409 H HN 0.101 nan 8.280 nan 0.000 0.592 410 P HA -0.070 nan 4.420 nan 0.000 0.226 410 P C 0.104 177.455 177.300 0.085 0.000 1.153 410 P CA 0.790 63.856 63.100 -0.058 0.000 0.777 410 P CB 0.518 32.098 31.700 -0.200 0.000 0.794 411 D N -0.206 120.391 120.400 0.328 0.000 2.368 411 D HA 0.343 4.982 4.640 -0.002 0.000 0.218 411 D C 1.108 177.465 176.300 0.095 0.000 1.112 411 D CA 0.502 54.619 54.000 0.195 0.000 0.834 411 D CB 0.354 41.279 40.800 0.209 0.000 0.953 411 D HN 0.195 nan 8.370 nan 0.000 0.505 412 G N 0.163 109.026 108.800 0.105 0.000 2.570 412 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.686 412 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.686 412 G C 0.724 175.618 174.900 -0.009 0.000 1.257 412 G CA -0.664 44.453 45.100 0.030 0.000 0.846 412 G HN 0.099 nan 8.290 nan 0.000 0.627 413 I N 0.453 121.016 120.570 -0.013 0.000 2.179 413 I HA -0.219 3.949 4.170 -0.002 0.000 0.242 413 I C 3.000 179.065 176.117 -0.086 0.000 1.088 413 I CA 1.965 63.247 61.300 -0.029 0.000 1.357 413 I CB -0.349 37.638 38.000 -0.023 0.000 1.051 413 I HN 0.675 nan 8.210 nan 0.000 0.409 414 Q N 0.712 120.448 119.800 -0.107 0.000 2.096 414 Q HA -0.238 4.100 4.340 -0.002 0.000 0.204 414 Q C 2.486 178.381 176.000 -0.175 0.000 0.982 414 Q CA 1.918 57.638 55.803 -0.139 0.000 0.850 414 Q CB -0.307 28.351 28.738 -0.134 0.000 0.901 414 Q HN 0.609 nan 8.270 nan 0.000 0.422 415 A N 0.894 123.572 122.820 -0.235 0.000 1.902 415 A HA -0.112 4.206 4.320 -0.002 0.000 0.217 415 A C 2.308 179.554 177.584 -0.563 0.000 1.181 415 A CA 1.656 53.444 52.037 -0.414 0.000 0.623 415 A CB -1.192 17.483 19.000 -0.541 0.000 0.818 415 A HN 0.489 nan 8.150 nan 0.000 0.443 416 G N -0.442 108.077 108.800 -0.470 0.000 2.446 416 G HA2 -0.032 3.926 3.960 -0.002 0.000 0.217 416 G HA3 -0.032 3.926 3.960 -0.002 0.000 0.217 416 G C 1.769 176.607 174.900 -0.104 0.000 1.168 416 G CA 1.650 46.648 45.100 -0.171 0.000 0.771 416 G HN 0.803 nan 8.290 nan 0.000 0.551 417 A N 0.321 123.075 122.820 -0.111 0.000 1.858 417 A HA -0.037 4.282 4.320 -0.002 0.000 0.216 417 A C 2.543 180.058 177.584 -0.115 0.000 1.190 417 A CA 2.573 54.552 52.037 -0.098 0.000 0.617 417 A CB -1.161 17.787 19.000 -0.087 0.000 0.827 417 A HN 0.299 nan 8.150 nan 0.000 0.443 418 T N 0.597 115.074 114.554 -0.127 0.000 2.665 418 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 418 T C 2.201 176.844 174.700 -0.095 0.000 1.035 418 T CA 1.976 64.011 62.100 -0.107 0.000 1.151 418 T CB -0.645 68.158 68.868 -0.110 0.000 0.862 418 T HN 0.655 nan 8.240 nan 0.000 0.438 419 A N 2.624 125.384 122.820 -0.099 0.000 1.903 419 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 419 A C 2.282 179.816 177.584 -0.083 0.000 1.191 419 A CA 1.916 53.924 52.037 -0.049 0.000 0.638 419 A CB -0.717 18.299 19.000 0.028 0.000 0.823 419 A HN 0.465 nan 8.150 nan 0.000 0.451 420 N N -0.789 117.813 118.700 -0.163 0.000 2.106 420 N HA -0.152 4.586 4.740 -0.002 0.000 0.188 420 N C 1.893 177.305 175.510 -0.163 0.000 1.029 420 N CA 1.581 54.454 53.050 -0.296 0.000 0.848 420 N CB -0.449 37.709 38.487 -0.548 0.000 1.007 420 N HN 0.489 nan 8.380 nan 0.000 0.423 421 R N 1.448 121.881 120.500 -0.111 0.000 2.091 421 R HA -0.012 4.327 4.340 -0.002 0.000 0.238 421 R C 1.969 178.240 176.300 -0.048 0.000 1.136 421 R CA 1.081 57.141 56.100 -0.066 0.000 0.959 421 R CB -0.786 29.475 30.300 -0.064 0.000 0.856 421 R HN 0.013 nan 8.270 nan 0.000 0.437 422 V N 0.691 120.576 119.914 -0.048 0.000 2.358 422 V HA -0.134 3.984 4.120 -0.002 0.000 0.246 422 V C 2.368 178.451 176.094 -0.019 0.000 1.047 422 V CA 1.771 64.053 62.300 -0.030 0.000 1.035 422 V CB -0.944 30.863 31.823 -0.026 0.000 0.658 422 V HN 0.532 nan 8.190 nan 0.000 0.452 423 A N 0.132 122.939 122.820 -0.023 0.000 1.883 423 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 423 A C 2.192 179.780 177.584 0.006 0.000 1.186 423 A CA 2.335 54.372 52.037 -0.000 0.000 0.624 423 A CB -0.659 18.338 19.000 -0.005 0.000 0.822 423 A HN 0.476 nan 8.150 nan 0.000 0.444 424 L N -0.091 121.128 121.223 -0.006 0.000 1.989 424 L HA -0.174 4.165 4.340 -0.002 0.000 0.211 424 L C 2.192 179.059 176.870 -0.006 0.000 1.071 424 L CA 2.649 57.496 54.840 0.011 0.000 0.749 424 L CB -0.677 41.395 42.059 0.022 0.000 0.890 424 L HN 0.528 nan 8.230 nan 0.000 0.431 425 E N -0.444 119.749 120.200 -0.011 0.000 2.106 425 E HA -0.194 4.154 4.350 -0.002 0.000 0.192 425 E C 2.181 178.771 176.600 -0.016 0.000 0.984 425 E CA 1.043 57.435 56.400 -0.014 0.000 0.806 425 E CB -0.311 29.381 29.700 -0.013 0.000 0.750 425 E HN 0.686 nan 8.360 nan 0.000 0.458 426 A N 1.015 123.829 122.820 -0.010 0.000 1.877 426 A HA -0.231 4.087 4.320 -0.002 0.000 0.216 426 A C 2.117 179.691 177.584 -0.016 0.000 1.186 426 A CA 1.603 53.636 52.037 -0.007 0.000 0.620 426 A CB -0.433 18.569 19.000 0.004 0.000 0.822 426 A HN 0.186 nan 8.150 nan 0.000 0.443 427 M N 0.097 119.684 119.600 -0.021 0.000 2.117 427 M HA -0.110 4.369 4.480 -0.002 0.000 0.262 427 M C 1.842 178.050 176.300 -0.153 0.000 1.065 427 M CA 1.900 57.164 55.300 -0.059 0.000 1.114 427 M CB -0.670 31.908 32.600 -0.037 0.000 1.361 427 M HN 0.583 nan 8.290 nan 0.000 0.408 428 I N -2.097 118.401 120.570 -0.119 0.000 2.876 428 I HA -0.038 4.130 4.170 -0.002 0.000 0.264 428 I C 1.747 177.818 176.117 -0.076 0.000 1.204 428 I CA 1.001 62.221 61.300 -0.134 0.000 1.485 428 I CB -0.592 37.358 38.000 -0.083 0.000 1.103 428 I HN 0.275 nan 8.210 nan 0.000 0.446 429 L N 1.224 122.421 121.223 -0.044 0.000 2.141 429 L HA 0.009 4.347 4.340 -0.002 0.000 0.209 429 L C 2.498 179.361 176.870 -0.012 0.000 1.094 429 L CA 2.098 56.927 54.840 -0.019 0.000 0.763 429 L CB -0.945 41.108 42.059 -0.009 0.000 0.908 429 L HN 0.453 nan 8.230 nan 0.000 0.437 430 A N 0.063 122.872 122.820 -0.018 0.000 1.929 430 A HA -0.203 4.115 4.320 -0.002 0.000 0.216 430 A C 2.444 180.050 177.584 0.038 0.000 1.176 430 A CA 1.225 53.272 52.037 0.016 0.000 0.628 430 A CB -0.561 18.459 19.000 0.034 0.000 0.816 430 A HN 0.447 nan 8.150 nan 0.000 0.444 431 R N -0.020 120.452 120.500 -0.048 0.000 2.083 431 R HA -0.199 4.139 4.340 -0.002 0.000 0.237 431 R C 1.656 177.987 176.300 0.052 0.000 1.137 431 R CA 2.041 58.135 56.100 -0.010 0.000 0.951 431 R CB -0.431 29.713 30.300 -0.259 0.000 0.851 431 R HN 0.483 nan 8.270 nan 0.000 0.434 432 N N 0.960 119.666 118.700 0.010 0.000 2.205 432 N HA -0.143 4.595 4.740 -0.002 0.000 0.186 432 N C 0.848 176.377 175.510 0.032 0.000 1.015 432 N CA 1.322 54.386 53.050 0.022 0.000 0.862 432 N CB -0.066 38.427 38.487 0.009 0.000 0.986 432 N HN 0.429 nan 8.380 nan 0.000 0.429 433 E N 0.203 120.424 120.200 0.034 0.000 2.512 433 E HA -0.009 4.339 4.350 -0.002 0.000 0.195 433 E C -0.274 176.354 176.600 0.046 0.000 1.083 433 E CA -0.186 56.235 56.400 0.034 0.000 0.873 433 E CB -0.235 29.483 29.700 0.029 0.000 0.897 433 E HN 0.238 nan 8.360 nan 0.000 0.514 434 N N 1.614 120.353 118.700 0.066 0.000 2.738 434 N HA -0.196 4.543 4.740 -0.002 0.000 0.249 434 N C -1.245 174.308 175.510 0.071 0.000 1.047 434 N CA 0.569 53.662 53.050 0.073 0.000 0.707 434 N CB -0.845 37.669 38.487 0.046 0.000 0.937 434 N HN 0.146 nan 8.380 nan 0.000 0.545 435 R N 0.006 120.569 120.500 0.106 0.000 2.598 435 R HA 0.244 4.582 4.340 -0.002 0.000 0.279 435 R C -0.211 176.139 176.300 0.083 0.000 0.984 435 R CA -0.797 55.354 56.100 0.085 0.000 0.999 435 R CB 0.662 31.017 30.300 0.091 0.000 1.114 435 R HN 0.160 nan 8.270 nan 0.000 0.493 436 D N 2.711 123.109 120.400 -0.003 0.000 2.600 436 D HA -0.057 4.582 4.640 -0.002 0.000 0.226 436 D C 0.912 177.140 176.300 -0.119 0.000 1.119 436 D CA -0.151 53.782 54.000 -0.112 0.000 1.051 436 D CB -0.084 40.652 40.800 -0.106 0.000 1.106 436 D HN 0.538 nan 8.370 nan 0.000 0.491 437 Y N 0.717 121.005 120.300 -0.020 0.000 2.315 437 Y HA -0.115 4.434 4.550 -0.003 0.000 0.288 437 Y C 1.840 177.727 175.900 -0.021 0.000 1.154 437 Y CA 0.498 58.590 58.100 -0.013 0.000 1.229 437 Y CB -0.576 37.898 38.460 0.022 0.000 0.980 437 Y HN 0.271 nan 8.280 nan 0.000 0.540 438 L N 0.129 121.074 121.223 -0.463 0.000 1.994 438 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 438 L C 2.199 178.984 176.870 -0.142 0.000 1.071 438 L CA 2.312 56.986 54.840 -0.277 0.000 0.745 438 L CB -0.563 41.146 42.059 -0.585 0.000 0.892 438 L HN 0.368 nan 8.230 nan 0.000 0.431 439 T N -0.770 113.675 114.554 -0.182 0.000 2.732 439 T HA -0.182 4.167 4.350 -0.002 0.000 0.261 439 T C 1.538 176.167 174.700 -0.119 0.000 1.040 439 T CA 1.418 63.439 62.100 -0.131 0.000 1.145 439 T CB -0.162 68.637 68.868 -0.116 0.000 0.866 439 T HN 0.384 nan 8.240 nan 0.000 0.427 440 E N 0.570 120.715 120.200 -0.091 0.000 2.511 440 E HA 0.110 4.459 4.350 -0.002 0.000 0.196 440 E C 2.202 178.741 176.600 -0.101 0.000 1.066 440 E CA 0.064 56.423 56.400 -0.070 0.000 0.871 440 E CB -0.244 29.442 29.700 -0.022 0.000 0.863 440 E HN 0.499 nan 8.360 nan 0.000 0.520 441 G N 2.832 111.523 108.800 -0.181 0.000 2.764 441 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.219 441 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.219 441 G C -0.851 173.855 174.900 -0.322 0.000 1.259 441 G CA 0.979 45.873 45.100 -0.343 0.000 0.793 441 G HN 0.249 nan 8.290 nan 0.000 0.633 442 P HA -0.107 nan 4.420 nan 0.000 0.217 442 P C 1.842 179.098 177.300 -0.074 0.000 1.151 442 P CA 1.512 64.514 63.100 -0.164 0.000 0.849 442 P CB 0.039 31.665 31.700 -0.125 0.000 0.787 443 E N -0.922 119.232 120.200 -0.077 0.000 2.107 443 E HA -0.071 4.277 4.350 -0.002 0.000 0.191 443 E C 2.110 178.697 176.600 -0.022 0.000 0.982 443 E CA 0.789 57.166 56.400 -0.039 0.000 0.809 443 E CB -0.619 29.059 29.700 -0.036 0.000 0.756 443 E HN 0.321 nan 8.360 nan 0.000 0.459 444 I N 0.876 121.433 120.570 -0.022 0.000 2.179 444 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 444 I C 2.418 178.541 176.117 0.010 0.000 1.088 444 I CA 0.945 62.246 61.300 0.002 0.000 1.357 444 I CB -0.308 37.704 38.000 0.020 0.000 1.051 444 I HN 0.063 nan 8.210 nan 0.000 0.409 445 L N 0.015 121.248 121.223 0.016 0.000 2.046 445 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 445 L C 2.747 179.631 176.870 0.023 0.000 1.077 445 L CA 1.233 56.094 54.840 0.035 0.000 0.747 445 L CB -0.564 41.535 42.059 0.066 0.000 0.896 445 L HN 0.131 nan 8.230 nan 0.000 0.432 446 R N 0.287 120.794 120.500 0.013 0.000 2.091 446 R HA -0.221 4.117 4.340 -0.002 0.000 0.238 446 R C 2.227 178.530 176.300 0.004 0.000 1.136 446 R CA 1.472 57.577 56.100 0.008 0.000 0.959 446 R CB -0.127 30.172 30.300 -0.001 0.000 0.856 446 R HN 0.194 nan 8.270 nan 0.000 0.437 447 E N -0.521 119.680 120.200 0.002 0.000 2.208 447 E HA -0.039 4.310 4.350 -0.002 0.000 0.193 447 E C 1.459 178.061 176.600 0.003 0.000 0.988 447 E CA 1.289 57.690 56.400 0.001 0.000 0.828 447 E CB 0.006 29.706 29.700 0.000 0.000 0.763 447 E HN 0.404 nan 8.360 nan 0.000 0.478 448 A N 0.378 123.202 122.820 0.007 0.000 1.903 448 A HA 0.235 4.554 4.320 -0.002 0.000 0.213 448 A C 2.334 179.921 177.584 0.006 0.000 1.185 448 A CA 1.081 53.122 52.037 0.006 0.000 0.628 448 A CB -0.657 18.348 19.000 0.009 0.000 0.830 448 A HN 0.315 nan 8.150 nan 0.000 0.446 449 A N 0.131 122.957 122.820 0.010 0.000 2.125 449 A HA -0.122 4.197 4.320 -0.002 0.000 0.219 449 A C 1.931 179.518 177.584 0.005 0.000 1.156 449 A CA 1.595 53.638 52.037 0.011 0.000 0.671 449 A CB -0.440 18.570 19.000 0.017 0.000 0.794 449 A HN 0.548 nan 8.150 nan 0.000 0.459 450 K N -0.783 119.619 120.400 0.002 0.000 2.209 450 K HA -0.075 4.243 4.320 -0.002 0.000 0.204 450 K C 1.065 177.664 176.600 -0.002 0.000 1.048 450 K CA 1.629 57.916 56.287 -0.001 0.000 0.940 450 K CB -0.097 32.402 32.500 -0.002 0.000 0.729 450 K HN 0.502 nan 8.250 nan 0.000 0.451 451 T N -0.910 113.643 114.554 -0.002 0.000 3.069 451 T HA 0.090 4.439 4.350 -0.002 0.000 0.252 451 T C 0.097 174.794 174.700 -0.005 0.000 1.053 451 T CA -0.068 62.029 62.100 -0.004 0.000 0.964 451 T CB 0.177 69.043 68.868 -0.004 0.000 1.005 451 T HN 0.109 nan 8.240 nan 0.000 0.532 452 C N 1.957 121.255 119.300 -0.003 0.000 2.571 452 C HA 0.632 5.091 4.460 -0.002 0.000 0.343 452 C C 1.963 176.955 174.990 0.004 0.000 1.082 452 C CA -0.861 58.155 59.018 -0.004 0.000 1.339 452 C CB -0.162 27.573 27.740 -0.009 0.000 1.893 452 C HN 0.591 nan 8.230 nan 0.000 0.445 453 G N 2.966 111.768 108.800 0.004 0.000 2.450 453 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.220 453 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.220 453 G C 1.683 176.608 174.900 0.042 0.000 1.130 453 G CA 1.270 46.379 45.100 0.014 0.000 0.760 453 G HN 1.093 nan 8.290 nan 0.000 0.557 454 A N 0.403 123.241 122.820 0.030 0.000 1.917 454 A HA -0.026 4.293 4.320 -0.002 0.000 0.219 454 A C 2.350 180.016 177.584 0.135 0.000 1.182 454 A CA 1.826 53.895 52.037 0.052 0.000 0.633 454 A CB -0.423 18.530 19.000 -0.077 0.000 0.819 454 A HN 0.468 nan 8.150 nan 0.000 0.448 455 L N -0.536 120.724 121.223 0.062 0.000 2.072 455 L HA -0.021 4.317 4.340 -0.002 0.000 0.205 455 L C 2.373 179.280 176.870 0.061 0.000 1.079 455 L CA 2.107 56.987 54.840 0.066 0.000 0.752 455 L CB -0.743 41.336 42.059 0.033 0.000 0.906 455 L HN 0.439 nan 8.230 nan 0.000 0.436 456 R N -0.999 119.523 120.500 0.037 0.000 2.115 456 R HA -0.208 4.130 4.340 -0.002 0.000 0.239 456 R C 2.057 178.347 176.300 -0.016 0.000 1.133 456 R CA 2.556 58.663 56.100 0.011 0.000 0.935 456 R CB -0.608 29.693 30.300 0.002 0.000 0.853 456 R HN 0.458 nan 8.270 nan 0.000 0.433 457 T N 0.605 115.147 114.554 -0.020 0.000 2.635 457 T HA -0.211 4.138 4.350 -0.002 0.000 0.267 457 T C 1.865 176.433 174.700 -0.220 0.000 1.040 457 T CA 1.562 63.584 62.100 -0.131 0.000 1.156 457 T CB -0.520 68.256 68.868 -0.154 0.000 0.863 457 T HN 0.492 nan 8.240 nan 0.000 0.430 458 A N 1.437 124.199 122.820 -0.098 0.000 1.892 458 A HA -0.089 4.229 4.320 -0.002 0.000 0.218 458 A C 2.358 179.931 177.584 -0.018 0.000 1.188 458 A CA 1.554 53.556 52.037 -0.057 0.000 0.631 458 A CB -1.055 18.074 19.000 0.215 0.000 0.822 458 A HN 0.511 nan 8.150 nan 0.000 0.447 459 L N -0.531 120.710 121.223 0.030 0.000 2.131 459 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 459 L C 1.972 178.836 176.870 -0.009 0.000 1.092 459 L CA 1.454 56.328 54.840 0.058 0.000 0.759 459 L CB -0.630 41.462 42.059 0.055 0.000 0.903 459 L HN 0.395 nan 8.230 nan 0.000 0.435 460 D N -0.174 120.172 120.400 -0.090 0.000 2.120 460 D HA -0.126 4.512 4.640 -0.002 0.000 0.202 460 D C 2.241 178.418 176.300 -0.206 0.000 0.972 460 D CA 0.675 54.602 54.000 -0.121 0.000 0.837 460 D CB -0.186 40.536 40.800 -0.130 0.000 0.989 460 D HN 0.223 nan 8.370 nan 0.000 0.469 461 L N 0.040 121.036 121.223 -0.379 0.000 1.963 461 L HA -0.162 4.176 4.340 -0.002 0.000 0.220 461 L C 0.659 177.198 176.870 -0.553 0.000 1.076 461 L CA 1.427 55.883 54.840 -0.639 0.000 0.772 461 L CB -0.033 41.297 42.059 -1.216 0.000 0.892 461 L HN 0.145 nan 8.230 nan 0.000 0.435 462 W N 0.773 121.956 121.300 -0.197 0.000 1.899 462 W HA 0.205 4.863 4.660 -0.002 0.000 0.325 462 W C 1.326 177.703 176.519 -0.237 0.000 0.737 462 W CA -0.520 56.633 57.345 -0.320 0.000 2.332 462 W CB -0.181 28.875 29.460 -0.673 0.000 2.200 462 W HN 0.287 nan 8.180 nan 0.000 0.530 463 K N 0.978 121.396 120.400 0.029 0.000 2.007 463 K HA -0.146 4.173 4.320 -0.002 0.000 0.206 463 K C 0.318 176.978 176.600 0.100 0.000 1.047 463 K CA 1.742 58.070 56.287 0.070 0.000 0.937 463 K CB 0.253 32.762 32.500 0.015 0.000 0.718 463 K HN -0.018 nan 8.250 nan 0.000 0.438 464 D N 0.410 120.845 120.400 0.058 0.000 2.368 464 D HA 0.103 4.742 4.640 -0.002 0.000 0.218 464 D C -0.519 175.800 176.300 0.031 0.000 1.112 464 D CA -0.088 53.940 54.000 0.047 0.000 0.834 464 D CB 0.375 41.183 40.800 0.013 0.000 0.953 464 D HN 0.071 nan 8.370 nan 0.000 0.505 465 I N 1.651 122.258 120.570 0.061 0.000 2.581 465 I HA 0.074 4.243 4.170 -0.002 0.000 0.285 465 I C 0.713 176.801 176.117 -0.048 0.000 1.129 465 I CA 0.905 62.197 61.300 -0.014 0.000 1.397 465 I CB -0.044 37.961 38.000 0.007 0.000 1.399 465 I HN -0.089 nan 8.210 nan 0.000 0.537 466 T N 6.919 121.296 114.554 -0.295 0.000 2.883 466 T HA 0.598 4.946 4.350 -0.002 0.000 0.296 466 T C -0.710 173.650 174.700 -0.566 0.000 1.117 466 T CA -0.236 61.695 62.100 -0.281 0.000 1.006 466 T CB 1.413 70.221 68.868 -0.101 0.000 1.191 466 T HN 0.184 nan 8.240 nan 0.000 0.508 467 F N 2.350 122.361 119.950 0.101 0.000 2.646 467 F HA 0.396 4.922 4.527 -0.002 0.000 0.336 467 F C 0.240 176.135 175.800 0.159 0.000 1.437 467 F CA -1.082 57.035 58.000 0.194 0.000 1.142 467 F CB 0.450 39.571 39.000 0.202 0.000 1.530 467 F HN 0.239 nan 8.300 nan 0.000 0.591 468 N N 2.123 120.840 118.700 0.029 0.000 2.420 468 N HA 0.335 5.073 4.740 -0.002 0.000 0.249 468 N C -1.016 174.338 175.510 -0.260 0.000 1.033 468 N CA 0.043 53.066 53.050 -0.045 0.000 0.944 468 N CB 0.969 39.398 38.487 -0.096 0.000 1.113 468 N HN 0.322 nan 8.380 nan 0.000 0.502 469 Y N -0.800 119.537 120.300 0.063 0.000 2.655 469 Y HA 0.283 4.832 4.550 -0.002 0.000 0.336 469 Y C 0.384 176.301 175.900 0.029 0.000 1.154 469 Y CA -0.925 57.203 58.100 0.047 0.000 1.055 469 Y CB 1.297 39.790 38.460 0.054 0.000 1.295 469 Y HN 0.128 nan 8.280 nan 0.000 0.465 470 T N 1.470 116.149 114.554 0.208 0.000 2.794 470 T HA 0.269 4.618 4.350 -0.002 0.000 0.296 470 T C -0.013 174.743 174.700 0.094 0.000 0.949 470 T CA -0.422 61.745 62.100 0.113 0.000 1.101 470 T CB 0.402 69.321 68.868 0.085 0.000 0.905 470 T HN 0.508 nan 8.240 nan 0.000 0.516 471 S N 2.061 117.799 115.700 0.063 0.000 2.584 471 S HA 0.180 4.649 4.470 -0.002 0.000 0.270 471 S C 1.779 176.403 174.600 0.041 0.000 1.346 471 S CA -0.503 57.723 58.200 0.042 0.000 1.018 471 S CB 0.896 64.111 63.200 0.025 0.000 0.899 471 S HN 0.935 nan 8.310 nan 0.000 0.542 472 T N -1.579 112.997 114.554 0.037 0.000 3.056 472 T HA 0.104 4.453 4.350 -0.002 0.000 0.241 472 T C 0.336 175.072 174.700 0.061 0.000 1.006 472 T CA 0.127 62.254 62.100 0.044 0.000 1.115 472 T CB -0.294 68.594 68.868 0.034 0.000 0.939 472 T HN 0.474 nan 8.240 nan 0.000 0.462 473 D N 2.330 122.770 120.400 0.067 0.000 2.494 473 D HA 0.355 4.994 4.640 -0.002 0.000 0.217 473 D C -0.827 175.518 176.300 0.076 0.000 1.153 473 D CA 0.067 54.125 54.000 0.097 0.000 0.954 473 D CB 0.141 41.020 40.800 0.131 0.000 1.034 473 D HN 0.239 nan 8.370 nan 0.000 0.518 474 T N 1.197 115.797 114.554 0.076 0.000 2.912 474 T HA 0.350 4.699 4.350 -0.002 0.000 0.288 474 T C 0.015 174.765 174.700 0.085 0.000 1.030 474 T CA -0.704 61.431 62.100 0.058 0.000 1.020 474 T CB 1.639 70.534 68.868 0.043 0.000 1.056 474 T HN 0.217 nan 8.240 nan 0.000 0.480 475 S N 0.138 115.880 115.700 0.070 0.000 2.587 475 S HA 0.050 4.518 4.470 -0.002 0.000 0.260 475 S C 0.393 175.066 174.600 0.122 0.000 1.353 475 S CA -0.080 58.187 58.200 0.111 0.000 0.995 475 S CB 0.107 63.357 63.200 0.083 0.000 0.912 475 S HN 0.691 nan 8.310 nan 0.000 0.568 476 D N 0.459 120.972 120.400 0.188 0.000 2.449 476 D HA 0.136 4.774 4.640 -0.002 0.000 0.210 476 D C -0.352 175.778 176.300 -0.283 0.000 1.094 476 D CA 0.429 54.419 54.000 -0.016 0.000 0.846 476 D CB 0.201 41.019 40.800 0.030 0.000 1.003 476 D HN 0.493 nan 8.370 nan 0.000 0.504 477 F N 1.603 121.572 119.950 0.032 0.000 2.942 477 F HA 0.183 4.709 4.527 -0.003 0.000 0.324 477 F C 0.464 176.261 175.800 -0.005 0.000 1.265 477 F CA -0.693 57.313 58.000 0.010 0.000 1.255 477 F CB 0.369 39.357 39.000 -0.020 0.000 1.048 477 F HN -0.294 nan 8.300 nan 0.000 0.512 478 V N 0.000 119.967 119.914 0.089 0.000 2.409 478 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 478 V CA 0.000 62.335 62.300 0.058 0.000 1.235 478 V CB 0.000 31.851 31.823 0.047 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556