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 3nl6_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTXSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPXX VDYIGVGTLF PTLTXXXXKK DATA SEQUENCE APMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGYSATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSKGTNGTS VEDIPCVAVE DATA SEQUENCE AGPIEIMGDI TASGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.403 176.600 -0.328 0.000 0.988 2 K CA 0.000 56.171 56.287 -0.193 0.000 0.838 2 K CB 0.000 32.443 32.500 -0.096 0.000 1.064 3 F N 1.745 121.633 119.950 -0.105 0.000 2.385 3 F HA 0.608 5.135 4.527 -0.001 0.000 0.336 3 F C 1.415 177.218 175.800 0.005 0.000 1.100 3 F CA -0.495 57.412 58.000 -0.156 0.000 1.116 3 F CB 2.285 41.024 39.000 -0.434 0.000 1.166 3 F HN 0.538 nan 8.300 nan 0.000 0.511 4 S N 1.318 117.131 115.700 0.187 0.000 2.585 4 S HA 0.306 4.775 4.470 -0.001 0.000 0.277 4 S C 0.782 175.608 174.600 0.376 0.000 1.241 4 S CA -0.964 57.370 58.200 0.224 0.000 1.041 4 S CB 1.522 64.800 63.200 0.129 0.000 0.987 4 S HN 0.727 nan 8.310 nan 0.000 0.512 5 K N 0.957 121.583 120.400 0.376 0.000 2.144 5 K HA -0.210 4.110 4.320 -0.001 0.000 0.209 5 K C 1.507 178.363 176.600 0.427 0.000 1.047 5 K CA 2.093 58.620 56.287 0.401 0.000 0.927 5 K CB -0.262 32.357 32.500 0.198 0.000 0.716 5 K HN 0.646 nan 8.250 nan 0.000 0.454 6 E N 0.638 121.008 120.200 0.283 0.000 2.274 6 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 6 E C 1.420 178.135 176.600 0.192 0.000 0.996 6 E CA 0.859 57.389 56.400 0.217 0.000 0.840 6 E CB 0.052 29.841 29.700 0.148 0.000 0.772 6 E HN 0.306 nan 8.360 nan 0.000 0.491 7 Q N -0.663 119.243 119.800 0.178 0.000 2.403 7 Q HA 0.086 4.426 4.340 -0.001 0.000 0.203 7 Q C -0.476 175.475 176.000 -0.082 0.000 0.932 7 Q CA -0.186 55.648 55.803 0.051 0.000 0.945 7 Q CB 0.174 28.938 28.738 0.043 0.000 1.045 7 Q HN 0.206 nan 8.270 nan 0.000 0.511 8 F N 1.306 121.194 119.950 -0.103 0.000 2.504 8 F HA 0.044 4.570 4.527 -0.001 0.000 0.369 8 F C 0.543 176.103 175.800 -0.400 0.000 1.082 8 F CA -0.353 57.421 58.000 -0.378 0.000 1.216 8 F CB 0.563 39.228 39.000 -0.558 0.000 1.108 8 F HN -0.146 nan 8.300 nan 0.000 0.554 9 D N 3.596 123.798 120.400 -0.330 0.000 2.460 9 D HA 0.129 4.768 4.640 -0.001 0.000 0.232 9 D C -0.169 175.950 176.300 -0.301 0.000 1.079 9 D CA -0.406 53.472 54.000 -0.203 0.000 0.864 9 D CB 0.328 41.052 40.800 -0.126 0.000 1.048 9 D HN 0.407 nan 8.370 nan 0.000 0.523 10 Y N 1.820 122.083 120.300 -0.062 0.000 2.490 10 Y HA 0.028 4.578 4.550 -0.001 0.000 0.281 10 Y C 2.430 178.320 175.900 -0.018 0.000 1.174 10 Y CA -0.158 57.883 58.100 -0.098 0.000 1.295 10 Y CB 0.088 38.493 38.460 -0.092 0.000 1.062 10 Y HN 0.298 nan 8.280 nan 0.000 0.522 11 S N 0.587 116.348 115.700 0.101 0.000 2.412 11 S HA -0.235 4.234 4.470 -0.001 0.000 0.246 11 S C 0.567 175.217 174.600 0.083 0.000 1.073 11 S CA 1.627 59.876 58.200 0.082 0.000 1.186 11 S CB -0.483 62.742 63.200 0.042 0.000 1.084 11 S HN 0.277 nan 8.310 nan 0.000 0.434 12 L N 0.920 122.180 121.223 0.061 0.000 2.427 12 L HA 0.459 4.798 4.340 -0.001 0.000 0.264 12 L C -1.596 175.340 176.870 0.110 0.000 0.989 12 L CA -0.627 54.255 54.840 0.070 0.000 0.865 12 L CB 1.152 43.229 42.059 0.031 0.000 1.209 12 L HN 0.236 nan 8.230 nan 0.000 0.430 13 Y N 5.699 125.991 120.300 -0.014 0.000 2.369 13 Y HA 0.556 5.105 4.550 -0.001 0.000 0.337 13 Y C -1.264 174.618 175.900 -0.029 0.000 0.961 13 Y CA -1.485 56.604 58.100 -0.019 0.000 1.186 13 Y CB 1.524 39.993 38.460 0.016 0.000 1.139 13 Y HN 0.608 nan 8.280 nan 0.000 0.494 14 L N 7.178 128.590 121.223 0.314 0.000 2.289 14 L HA 0.636 4.975 4.340 -0.001 0.000 0.285 14 L C -1.286 175.619 176.870 0.058 0.000 1.049 14 L CA -0.438 54.461 54.840 0.098 0.000 0.804 14 L CB 1.227 43.318 42.059 0.053 0.000 1.195 14 L HN 0.365 nan 8.230 nan 0.000 0.428 15 V N 4.174 124.051 119.914 -0.062 0.000 2.448 15 V HA 0.528 4.647 4.120 -0.001 0.000 0.295 15 V C 0.430 176.499 176.094 -0.042 0.000 1.025 15 V CA -0.346 61.905 62.300 -0.082 0.000 0.859 15 V CB 1.732 33.435 31.823 -0.200 0.000 0.988 15 V HN 0.946 nan 8.190 nan 0.000 0.431 19 G N 2.917 111.712 108.800 -0.009 0.000 2.517 19 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.222 19 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.222 19 G C 0.969 175.865 174.900 -0.008 0.000 1.109 19 G CA 1.454 46.545 45.100 -0.015 0.000 0.746 19 G HN 0.693 nan 8.290 nan 0.000 0.576 20 M N -0.084 119.514 119.600 -0.004 0.000 3.179 20 M HA 0.565 5.044 4.480 -0.001 0.000 0.267 20 M C -0.427 175.875 176.300 0.004 0.000 1.212 20 M CA -0.122 55.177 55.300 -0.001 0.000 1.105 20 M CB 0.303 32.903 32.600 -0.001 0.000 1.211 20 M HN -0.179 nan 8.290 nan 0.000 0.541 21 I N 1.873 122.448 120.570 0.008 0.000 2.437 21 I HA 0.490 4.660 4.170 -0.001 0.000 0.298 21 I C -1.993 174.131 176.117 0.011 0.000 0.984 21 I CA -2.186 59.123 61.300 0.014 0.000 1.214 21 I CB 1.728 39.743 38.000 0.025 0.000 1.365 21 I HN 0.193 nan 8.210 nan 0.000 0.469 22 P HA 0.175 nan 4.420 nan 0.000 0.278 22 P C -0.943 176.364 177.300 0.012 0.000 1.238 22 P CA -0.531 62.574 63.100 0.008 0.000 0.794 22 P CB 0.420 32.124 31.700 0.007 0.000 0.955 23 E N 0.839 121.045 120.200 0.009 0.000 2.418 23 E HA 0.240 4.590 4.350 -0.001 0.000 0.261 23 E C 1.034 177.642 176.600 0.013 0.000 1.070 23 E CA 0.550 56.956 56.400 0.011 0.000 0.931 23 E CB -0.114 29.590 29.700 0.006 0.000 0.954 23 E HN 0.798 nan 8.360 nan 0.000 0.439 24 G N 1.853 110.663 108.800 0.016 0.000 2.148 24 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.254 24 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.254 24 G C -0.018 174.897 174.900 0.025 0.000 0.981 24 G CA 0.666 45.777 45.100 0.018 0.000 0.670 24 G HN 0.402 nan 8.290 nan 0.000 0.528 25 K N -0.132 120.285 120.400 0.030 0.000 2.435 25 K HA 0.696 5.016 4.320 -0.001 0.000 0.251 25 K C -0.092 176.539 176.600 0.052 0.000 0.954 25 K CA -0.227 56.084 56.287 0.040 0.000 0.820 25 K CB 1.967 34.487 32.500 0.033 0.000 1.292 25 K HN 0.265 nan 8.250 nan 0.000 0.436 26 T N -1.092 113.506 114.554 0.073 0.000 2.908 26 T HA 0.232 4.581 4.350 -0.001 0.000 0.290 26 T C 0.817 175.580 174.700 0.106 0.000 1.034 26 T CA -0.915 61.243 62.100 0.096 0.000 1.010 26 T CB 1.368 70.309 68.868 0.122 0.000 1.068 26 T HN 0.465 nan 8.240 nan 0.000 0.481 27 L N 1.355 122.644 121.223 0.109 0.000 2.021 27 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 27 L C 2.190 179.122 176.870 0.103 0.000 1.074 27 L CA 1.936 56.831 54.840 0.092 0.000 0.760 27 L CB -1.242 40.876 42.059 0.097 0.000 0.889 27 L HN 0.868 nan 8.230 nan 0.000 0.433 28 Y N 0.050 120.363 120.300 0.023 0.000 2.165 28 Y HA -0.201 4.349 4.550 -0.001 0.000 0.286 28 Y C 2.247 178.158 175.900 0.018 0.000 1.155 28 Y CA 2.056 60.168 58.100 0.019 0.000 1.164 28 Y CB -0.688 37.783 38.460 0.019 0.000 0.978 28 Y HN 0.273 nan 8.280 nan 0.000 0.513 29 G N -0.416 108.533 108.800 0.248 0.000 2.421 29 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.216 29 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.216 29 G C 1.404 176.325 174.900 0.035 0.000 1.171 29 G CA 0.874 46.069 45.100 0.158 0.000 0.775 29 G HN 0.348 nan 8.290 nan 0.000 0.543 30 Q N 0.273 120.087 119.800 0.022 0.000 2.050 30 Q HA -0.057 4.282 4.340 -0.001 0.000 0.202 30 Q C 2.978 178.948 176.000 -0.050 0.000 0.980 30 Q CA 1.121 56.920 55.803 -0.007 0.000 0.840 30 Q CB -0.971 27.770 28.738 0.005 0.000 0.898 30 Q HN 0.390 nan 8.270 nan 0.000 0.424 31 V N 1.443 121.310 119.914 -0.079 0.000 2.392 31 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 31 V C 2.337 178.314 176.094 -0.196 0.000 1.059 31 V CA 2.106 64.328 62.300 -0.130 0.000 1.051 31 V CB -0.569 31.164 31.823 -0.150 0.000 0.658 31 V HN 0.444 nan 8.190 nan 0.000 0.455 32 E N 0.321 120.383 120.200 -0.230 0.000 2.106 32 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 32 E C 2.213 178.730 176.600 -0.139 0.000 0.984 32 E CA 1.158 57.426 56.400 -0.220 0.000 0.806 32 E CB -0.240 29.364 29.700 -0.159 0.000 0.750 32 E HN 0.559 nan 8.360 nan 0.000 0.458 33 A N 0.697 123.469 122.820 -0.080 0.000 1.902 33 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 33 A C 2.400 179.942 177.584 -0.071 0.000 1.181 33 A CA 1.746 53.754 52.037 -0.050 0.000 0.623 33 A CB -1.152 17.834 19.000 -0.023 0.000 0.818 33 A HN 0.450 nan 8.150 nan 0.000 0.443 34 G N -0.698 108.049 108.800 -0.089 0.000 2.421 34 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.217 34 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.217 34 G C 1.505 176.325 174.900 -0.133 0.000 1.143 34 G CA 0.782 45.829 45.100 -0.087 0.000 0.784 34 G HN 0.416 nan 8.290 nan 0.000 0.541 35 L N -0.210 120.876 121.223 -0.229 0.000 2.217 35 L HA -0.025 4.315 4.340 -0.001 0.000 0.211 35 L C 3.062 179.728 176.870 -0.340 0.000 1.107 35 L CA 0.776 55.391 54.840 -0.375 0.000 0.783 35 L CB -0.191 41.443 42.059 -0.708 0.000 0.919 35 L HN 0.277 nan 8.230 nan 0.000 0.442 36 Q N -0.050 119.615 119.800 -0.225 0.000 2.096 36 Q HA -0.038 4.301 4.340 -0.001 0.000 0.197 36 Q C 0.541 176.520 176.000 -0.035 0.000 0.964 36 Q CA 0.915 56.674 55.803 -0.073 0.000 0.838 36 Q CB 0.126 28.854 28.738 -0.016 0.000 0.906 36 Q HN 0.592 nan 8.270 nan 0.000 0.444 37 N N -0.269 118.404 118.700 -0.046 0.000 2.635 37 N HA 0.238 4.978 4.740 -0.001 0.000 0.307 37 N C -0.458 175.034 175.510 -0.029 0.000 1.433 37 N CA 0.208 53.243 53.050 -0.025 0.000 0.973 37 N CB 1.520 39.997 38.487 -0.016 0.000 1.304 37 N HN 0.241 nan 8.380 nan 0.000 0.507 38 G N -0.206 108.571 108.800 -0.039 0.000 2.288 38 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.205 38 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.205 38 G C -0.286 174.593 174.900 -0.035 0.000 1.071 38 G CA -0.099 44.980 45.100 -0.034 0.000 0.788 38 G HN 0.449 nan 8.290 nan 0.000 0.491 39 V N -0.169 119.711 119.914 -0.057 0.000 2.487 39 V HA 0.869 4.989 4.120 -0.001 0.000 0.298 39 V C 0.977 177.029 176.094 -0.071 0.000 1.028 39 V CA 0.289 62.561 62.300 -0.045 0.000 0.860 39 V CB 1.770 33.554 31.823 -0.065 0.000 0.991 39 V HN 1.041 nan 8.190 nan 0.000 0.427 40 T N 1.493 116.002 114.554 -0.075 0.000 3.105 40 T HA 0.607 4.956 4.350 -0.001 0.000 0.253 40 T C -0.178 174.390 174.700 -0.220 0.000 1.047 40 T CA 0.144 62.168 62.100 -0.126 0.000 0.944 40 T CB -0.078 68.722 68.868 -0.113 0.000 1.016 40 T HN 1.272 nan 8.240 nan 0.000 0.544 41 L N 0.672 121.777 121.223 -0.196 0.000 2.666 41 L HA 0.587 4.927 4.340 -0.001 0.000 0.259 41 L C -1.934 174.875 176.870 -0.101 0.000 0.919 41 L CA -0.644 54.015 54.840 -0.301 0.000 0.927 41 L CB 2.124 43.790 42.059 -0.656 0.000 1.423 41 L HN -0.004 nan 8.230 nan 0.000 0.426 42 V N 4.136 124.021 119.914 -0.049 0.000 2.487 42 V HA 0.593 4.712 4.120 -0.001 0.000 0.298 42 V C -0.473 175.735 176.094 0.190 0.000 1.028 42 V CA -0.476 61.883 62.300 0.097 0.000 0.860 42 V CB 1.616 33.455 31.823 0.027 0.000 0.991 42 V HN 0.834 nan 8.190 nan 0.000 0.427 43 Q N 4.605 124.595 119.800 0.317 0.000 2.312 43 Q HA 0.644 4.983 4.340 -0.001 0.000 0.263 43 Q C -1.439 174.660 176.000 0.166 0.000 0.995 43 Q CA -0.669 55.301 55.803 0.278 0.000 0.853 43 Q CB 2.001 30.934 28.738 0.325 0.000 1.300 43 Q HN 0.736 nan 8.270 nan 0.000 0.448 44 I N 3.879 124.561 120.570 0.186 0.000 2.336 44 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 44 I C -0.217 176.021 176.117 0.201 0.000 0.991 44 I CA -0.542 60.870 61.300 0.188 0.000 1.227 44 I CB 1.414 39.578 38.000 0.273 0.000 1.366 44 I HN 0.597 nan 8.210 nan 0.000 0.466 45 R N 5.568 126.105 120.500 0.063 0.000 2.435 45 R HA 0.324 4.664 4.340 -0.001 0.000 0.308 45 R C -1.014 175.182 176.300 -0.174 0.000 0.975 45 R CA -0.403 55.694 56.100 -0.005 0.000 0.867 45 R CB 1.051 31.345 30.300 -0.010 0.000 1.171 45 R HN 0.482 nan 8.270 nan 0.000 0.470 46 E N 4.166 124.126 120.200 -0.400 0.000 3.386 46 E HA 0.103 4.452 4.350 -0.001 0.000 0.236 46 E C -0.332 176.076 176.600 -0.320 0.000 1.227 46 E CA -0.304 55.786 56.400 -0.517 0.000 0.970 46 E CB 1.338 30.399 29.700 -1.065 0.000 1.343 46 E HN 0.540 nan 8.360 nan 0.000 0.397 47 K N 0.212 120.532 120.400 -0.133 0.000 2.515 47 K HA -0.045 4.275 4.320 -0.001 0.000 0.196 47 K C 0.162 176.744 176.600 -0.030 0.000 1.038 47 K CA 0.786 57.048 56.287 -0.043 0.000 0.967 47 K CB 0.546 33.036 32.500 -0.016 0.000 0.780 47 K HN 0.205 nan 8.250 nan 0.000 0.483 48 D N -0.748 119.616 120.400 -0.060 0.000 2.490 48 D HA 0.086 4.726 4.640 -0.001 0.000 0.246 48 D C 0.194 176.470 176.300 -0.040 0.000 1.196 48 D CA 0.005 53.982 54.000 -0.038 0.000 0.812 48 D CB 0.595 41.369 40.800 -0.044 0.000 1.191 48 D HN 0.027 nan 8.370 nan 0.000 0.531 49 A N 0.942 123.729 122.820 -0.056 0.000 2.313 49 A HA 0.247 4.566 4.320 -0.001 0.000 0.261 49 A C 0.097 177.733 177.584 0.086 0.000 1.090 49 A CA -0.150 51.875 52.037 -0.019 0.000 0.807 49 A CB 0.501 19.534 19.000 0.056 0.000 1.055 49 A HN -0.175 nan 8.150 nan 0.000 0.492 50 D N 0.885 121.351 120.400 0.109 0.000 2.390 50 D HA 0.178 4.817 4.640 -0.001 0.000 0.249 50 D C 1.535 177.993 176.300 0.262 0.000 1.144 50 D CA 1.001 55.093 54.000 0.153 0.000 0.880 50 D CB 1.116 41.986 40.800 0.116 0.000 1.182 50 D HN 0.647 nan 8.370 nan 0.000 0.451 51 T N -0.357 114.331 114.554 0.224 0.000 3.139 51 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 51 T C 1.293 176.106 174.700 0.188 0.000 1.164 51 T CA 0.892 63.139 62.100 0.246 0.000 1.075 51 T CB 0.085 69.046 68.868 0.154 0.000 0.904 51 T HN 0.361 nan 8.240 nan 0.000 0.540 52 K N -0.694 119.822 120.400 0.193 0.000 2.202 52 K HA 0.147 4.467 4.320 -0.001 0.000 0.201 52 K C 1.789 178.509 176.600 0.200 0.000 1.051 52 K CA 0.190 56.569 56.287 0.155 0.000 0.977 52 K CB -0.200 32.376 32.500 0.127 0.000 0.792 52 K HN 0.346 nan 8.250 nan 0.000 0.469 53 F N 0.957 120.975 119.950 0.115 0.000 2.128 53 F HA -0.120 4.407 4.527 -0.001 0.000 0.295 53 F C 1.874 177.789 175.800 0.192 0.000 1.100 53 F CA 0.951 59.019 58.000 0.113 0.000 1.260 53 F CB -0.317 38.730 39.000 0.078 0.000 1.009 53 F HN 0.005 nan 8.300 nan 0.000 0.476 54 F N 1.526 121.580 119.950 0.173 0.000 2.063 54 F HA -0.297 4.229 4.527 -0.001 0.000 0.298 54 F C 2.150 177.920 175.800 -0.050 0.000 1.109 54 F CA 1.768 59.803 58.000 0.060 0.000 1.212 54 F CB -1.126 37.943 39.000 0.114 0.000 0.973 54 F HN 0.047 nan 8.300 nan 0.000 0.480 55 I N 0.022 120.663 120.570 0.118 0.000 2.179 55 I HA -0.311 3.859 4.170 -0.001 0.000 0.242 55 I C 2.373 178.468 176.117 -0.037 0.000 1.088 55 I CA 1.644 62.926 61.300 -0.030 0.000 1.357 55 I CB -0.570 37.410 38.000 -0.034 0.000 1.051 55 I HN 0.183 nan 8.210 nan 0.000 0.409 56 E N 0.565 120.728 120.200 -0.061 0.000 2.038 56 E HA -0.314 4.036 4.350 -0.001 0.000 0.195 56 E C 2.081 178.588 176.600 -0.155 0.000 1.000 56 E CA 1.508 57.843 56.400 -0.110 0.000 0.803 56 E CB -0.330 29.292 29.700 -0.130 0.000 0.750 56 E HN 0.506 nan 8.360 nan 0.000 0.448 57 E N 0.491 120.515 120.200 -0.292 0.000 2.118 57 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 57 E C 2.018 178.599 176.600 -0.032 0.000 0.992 57 E CA 1.067 57.325 56.400 -0.238 0.000 0.804 57 E CB -0.033 29.444 29.700 -0.372 0.000 0.741 57 E HN 0.233 nan 8.360 nan 0.000 0.458 58 A N 0.525 123.364 122.820 0.031 0.000 1.930 58 A HA -0.061 4.258 4.320 -0.001 0.000 0.215 58 A C 2.128 179.710 177.584 -0.003 0.000 1.176 58 A CA 0.591 52.659 52.037 0.052 0.000 0.632 58 A CB -0.402 18.622 19.000 0.041 0.000 0.819 58 A HN 0.252 nan 8.150 nan 0.000 0.445 59 L N -0.637 120.572 121.223 -0.024 0.000 2.093 59 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 59 L C 2.877 179.741 176.870 -0.008 0.000 1.085 59 L CA 1.744 56.566 54.840 -0.029 0.000 0.755 59 L CB -0.371 41.670 42.059 -0.029 0.000 0.904 59 L HN 0.673 nan 8.230 nan 0.000 0.435 60 Q N 0.739 120.544 119.800 0.008 0.000 2.020 60 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 60 Q C 2.190 178.260 176.000 0.116 0.000 0.982 60 Q CA 1.996 57.836 55.803 0.061 0.000 0.838 60 Q CB -0.178 28.594 28.738 0.057 0.000 0.899 60 Q HN 0.485 nan 8.270 nan 0.000 0.423 61 I N 0.621 121.243 120.570 0.086 0.000 2.676 61 I HA -0.183 3.987 4.170 -0.001 0.000 0.259 61 I C 2.478 178.592 176.117 -0.005 0.000 1.194 61 I CA 0.869 62.198 61.300 0.048 0.000 1.473 61 I CB -0.181 37.837 38.000 0.031 0.000 1.096 61 I HN 0.273 nan 8.210 nan 0.000 0.443 62 K N 1.260 121.635 120.400 -0.042 0.000 2.097 62 K HA -0.214 4.106 4.320 -0.001 0.000 0.206 62 K C 1.914 178.407 176.600 -0.180 0.000 1.049 62 K CA 1.501 57.690 56.287 -0.163 0.000 0.933 62 K CB 0.025 32.396 32.500 -0.216 0.000 0.717 62 K HN 0.307 nan 8.250 nan 0.000 0.442 63 E N 0.730 120.899 120.200 -0.051 0.000 2.072 63 E HA -0.173 4.177 4.350 -0.001 0.000 0.191 63 E C 2.068 178.726 176.600 0.097 0.000 0.985 63 E CA 0.890 57.309 56.400 0.033 0.000 0.801 63 E CB -0.061 29.674 29.700 0.058 0.000 0.750 63 E HN 0.336 nan 8.360 nan 0.000 0.452 64 L N 0.672 121.955 121.223 0.100 0.000 1.989 64 L HA -0.268 4.072 4.340 -0.001 0.000 0.211 64 L C 2.425 179.389 176.870 0.157 0.000 1.071 64 L CA 1.435 56.331 54.840 0.093 0.000 0.749 64 L CB -0.315 41.667 42.059 -0.127 0.000 0.890 64 L HN 0.360 nan 8.230 nan 0.000 0.431 65 C N -0.534 118.824 119.300 0.097 0.000 2.440 65 C HA -0.230 4.230 4.460 -0.001 0.000 0.282 65 C C 2.532 177.693 174.990 0.284 0.000 1.223 65 C CA 0.910 60.017 59.018 0.148 0.000 1.744 65 C CB -1.504 26.286 27.740 0.083 0.000 2.061 65 C HN 0.600 nan 8.230 nan 0.000 0.456 66 H N 0.816 119.958 119.070 0.120 0.000 2.472 66 H HA -0.145 4.411 4.556 -0.001 0.000 0.296 66 H C 2.213 177.587 175.328 0.077 0.000 1.120 66 H CA 1.789 57.919 56.048 0.137 0.000 1.250 66 H CB -0.713 29.113 29.762 0.106 0.000 1.366 66 H HN 0.552 nan 8.280 nan 0.000 0.524 67 A N -0.156 122.767 122.820 0.172 0.000 1.969 67 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 67 A C 1.355 178.854 177.584 -0.142 0.000 1.169 67 A CA 1.456 53.488 52.037 -0.010 0.000 0.635 67 A CB -0.354 18.606 19.000 -0.068 0.000 0.810 67 A HN 0.525 nan 8.150 nan 0.000 0.445 68 H N -1.715 117.384 119.070 0.047 0.000 2.517 68 H HA 0.196 4.752 4.556 -0.001 0.000 0.282 68 H C 0.557 175.904 175.328 0.031 0.000 1.023 68 H CA 0.297 56.358 56.048 0.022 0.000 1.169 68 H CB 0.089 29.852 29.762 0.001 0.000 1.454 68 H HN 0.503 nan 8.280 nan 0.000 0.556 69 N N 0.307 119.095 118.700 0.148 0.000 2.747 69 N HA -0.181 4.559 4.740 -0.001 0.000 0.249 69 N C -0.905 174.737 175.510 0.220 0.000 1.107 69 N CA 0.777 53.923 53.050 0.161 0.000 0.707 69 N CB -1.186 37.340 38.487 0.066 0.000 1.054 69 N HN 0.298 nan 8.380 nan 0.000 0.555 70 V N -0.195 119.805 119.914 0.142 0.000 2.409 70 V HA 0.766 4.885 4.120 -0.001 0.000 0.291 70 V C -2.226 173.718 176.094 -0.251 0.000 1.020 70 V CA -1.737 60.485 62.300 -0.130 0.000 0.848 70 V CB 1.901 33.657 31.823 -0.111 0.000 0.990 70 V HN 0.062 nan 8.190 nan 0.000 0.430 71 P HA 0.177 nan 4.420 nan 0.000 0.270 71 P C -0.858 176.324 177.300 -0.197 0.000 1.223 71 P CA -0.144 62.503 63.100 -0.756 0.000 0.785 71 P CB 1.140 32.067 31.700 -1.288 0.000 0.923 72 L N 2.254 123.475 121.223 -0.003 0.000 2.341 72 L HA 0.540 4.880 4.340 -0.001 0.000 0.278 72 L C -0.681 176.248 176.870 0.099 0.000 1.005 72 L CA -0.620 54.241 54.840 0.035 0.000 0.818 72 L CB 0.963 43.030 42.059 0.013 0.000 1.259 72 L HN 0.207 nan 8.230 nan 0.000 0.418 73 I N 5.478 126.131 120.570 0.139 0.000 2.433 73 I HA 0.382 4.551 4.170 -0.001 0.000 0.292 73 I C -0.277 175.971 176.117 0.219 0.000 1.001 73 I CA -0.509 60.915 61.300 0.206 0.000 1.119 73 I CB 1.923 40.099 38.000 0.294 0.000 1.289 73 I HN 0.567 nan 8.210 nan 0.000 0.438 74 I N 5.073 125.759 120.570 0.194 0.000 2.970 74 I HA 0.202 4.371 4.170 -0.001 0.000 0.310 74 I C 0.280 176.550 176.117 0.256 0.000 1.010 74 I CA 0.076 61.495 61.300 0.198 0.000 1.228 74 I CB 1.073 39.121 38.000 0.080 0.000 1.433 74 I HN 0.606 nan 8.210 nan 0.000 0.573 75 N N 0.539 119.422 118.700 0.305 0.000 2.741 75 N HA 0.196 4.936 4.740 -0.001 0.000 0.310 75 N C -1.044 174.621 175.510 0.259 0.000 1.295 75 N CA -0.550 52.672 53.050 0.287 0.000 0.893 75 N CB 0.663 39.299 38.487 0.249 0.000 1.247 75 N HN 0.357 nan 8.380 nan 0.000 0.596 76 D N 1.292 121.826 120.400 0.224 0.000 7.045 76 D HA -0.154 4.485 4.640 -0.001 0.000 0.217 76 D C -0.538 175.873 176.300 0.185 0.000 1.284 76 D CA 1.268 55.376 54.000 0.181 0.000 1.175 76 D CB -0.671 40.221 40.800 0.154 0.000 1.563 76 D HN 0.267 nan 8.370 nan 0.000 0.880 77 R N 0.870 121.455 120.500 0.142 0.000 3.958 77 R HA 0.048 4.387 4.340 -0.001 0.000 0.304 77 R C 0.128 176.444 176.300 0.027 0.000 1.016 77 R CA -0.427 55.721 56.100 0.080 0.000 1.222 77 R CB 0.044 30.384 30.300 0.066 0.000 1.304 77 R HN -0.025 nan 8.270 nan 0.000 0.462 78 I N 1.599 122.182 120.570 0.021 0.000 3.030 78 I HA -0.127 4.042 4.170 -0.001 0.000 0.270 78 I C 2.124 178.232 176.117 -0.014 0.000 1.211 78 I CA 1.076 62.381 61.300 0.008 0.000 1.479 78 I CB 0.036 38.043 38.000 0.012 0.000 1.105 78 I HN 0.564 nan 8.210 nan 0.000 0.447 79 D N 0.371 120.757 120.400 -0.023 0.000 2.162 79 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 79 D C 2.076 178.332 176.300 -0.073 0.000 0.964 79 D CA 0.924 54.903 54.000 -0.034 0.000 0.847 79 D CB -0.838 39.951 40.800 -0.019 0.000 0.988 79 D HN 0.181 nan 8.370 nan 0.000 0.480 80 V N 1.541 121.374 119.914 -0.135 0.000 2.453 80 V HA -0.219 3.901 4.120 -0.001 0.000 0.252 80 V C 2.804 178.788 176.094 -0.184 0.000 1.068 80 V CA 1.945 64.100 62.300 -0.241 0.000 1.070 80 V CB -0.867 30.619 31.823 -0.562 0.000 0.664 80 V HN 0.412 nan 8.190 nan 0.000 0.461 81 A N -1.025 121.723 122.820 -0.121 0.000 1.970 81 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 81 A C 2.209 179.778 177.584 -0.025 0.000 1.170 81 A CA 1.456 53.458 52.037 -0.058 0.000 0.645 81 A CB -0.284 18.710 19.000 -0.009 0.000 0.816 81 A HN 0.478 nan 8.150 nan 0.000 0.447 82 M N -0.575 119.010 119.600 -0.024 0.000 2.098 82 M HA -0.045 4.434 4.480 -0.001 0.000 0.262 82 M C 2.626 178.915 176.300 -0.018 0.000 1.072 82 M CA 1.207 56.500 55.300 -0.010 0.000 1.133 82 M CB -0.710 31.886 32.600 -0.008 0.000 1.344 82 M HN 0.428 nan 8.290 nan 0.000 0.414 83 A N 1.822 124.622 122.820 -0.035 0.000 1.893 83 A HA -0.248 4.072 4.320 -0.001 0.000 0.222 83 A C 1.959 179.524 177.584 -0.033 0.000 1.309 83 A CA 2.648 54.663 52.037 -0.036 0.000 0.681 83 A CB -1.353 17.613 19.000 -0.056 0.000 0.842 83 A HN 0.727 nan 8.150 nan 0.000 0.468 84 I N -3.581 116.960 120.570 -0.047 0.000 3.793 84 I HA 0.491 4.661 4.170 -0.001 0.000 0.315 84 I C 1.003 177.110 176.117 -0.017 0.000 1.275 84 I CA 0.517 61.793 61.300 -0.039 0.000 1.214 84 I CB -0.520 37.443 38.000 -0.061 0.000 1.018 84 I HN 0.622 nan 8.210 nan 0.000 0.439 85 G N 2.019 110.819 108.800 0.000 0.000 2.392 85 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.290 85 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.290 85 G C 0.227 175.159 174.900 0.053 0.000 1.032 85 G CA 0.088 45.208 45.100 0.033 0.000 1.269 85 G HN 0.955 nan 8.290 nan 0.000 0.511 86 A N 0.090 122.940 122.820 0.049 0.000 2.313 86 A HA 0.665 4.984 4.320 -0.001 0.000 0.261 86 A C 1.221 178.892 177.584 0.145 0.000 1.090 86 A CA 0.325 52.407 52.037 0.076 0.000 0.807 86 A CB 0.522 19.557 19.000 0.058 0.000 1.055 86 A HN 0.345 nan 8.150 nan 0.000 0.492 87 D N -0.204 120.312 120.400 0.192 0.000 2.305 87 D HA 0.244 4.883 4.640 -0.001 0.000 0.206 87 D C 0.798 177.263 176.300 0.276 0.000 0.974 87 D CA 1.624 55.791 54.000 0.278 0.000 0.871 87 D CB 0.455 41.416 40.800 0.269 0.000 0.947 87 D HN 0.730 nan 8.370 nan 0.000 0.516 88 G N 0.417 109.339 108.800 0.202 0.000 2.506 88 G HA2 0.513 4.473 3.960 -0.001 0.000 0.292 88 G HA3 0.513 4.473 3.960 -0.001 0.000 0.292 88 G C -1.558 173.443 174.900 0.169 0.000 1.425 88 G CA -0.751 44.449 45.100 0.167 0.000 0.788 88 G HN 0.061 nan 8.290 nan 0.000 0.490 89 I N -1.974 118.692 120.570 0.161 0.000 2.769 89 I HA 0.669 4.839 4.170 -0.001 0.000 0.298 89 I C -1.550 174.694 176.117 0.212 0.000 1.128 89 I CA -1.006 60.399 61.300 0.175 0.000 1.031 89 I CB 2.732 40.793 38.000 0.102 0.000 1.235 89 I HN 0.594 nan 8.210 nan 0.000 0.423 90 H N 4.955 124.126 119.070 0.169 0.000 2.495 90 H HA 0.758 5.314 4.556 -0.001 0.000 0.348 90 H C -1.316 174.091 175.328 0.130 0.000 1.113 90 H CA -0.311 55.829 56.048 0.153 0.000 1.195 90 H CB 2.294 32.194 29.762 0.230 0.000 1.521 90 H HN 0.726 nan 8.280 nan 0.000 0.509 91 V N 1.954 121.817 119.914 -0.085 0.000 3.158 91 V HA 0.898 5.018 4.120 -0.001 0.000 0.311 91 V C 0.067 176.225 176.094 0.105 0.000 1.181 91 V CA -0.522 61.842 62.300 0.108 0.000 1.054 91 V CB 1.571 33.469 31.823 0.126 0.000 1.085 91 V HN 0.793 nan 8.190 nan 0.000 0.446 92 G N -0.897 107.980 108.800 0.128 0.000 2.932 92 G HA2 0.512 4.471 3.960 -0.001 0.000 0.283 92 G HA3 0.512 4.471 3.960 -0.001 0.000 0.283 92 G C -0.252 174.649 174.900 0.001 0.000 1.336 92 G CA -0.481 44.621 45.100 0.003 0.000 1.056 92 G HN 0.681 nan 8.290 nan 0.000 0.522 93 Q N -0.679 119.025 119.800 -0.160 0.000 2.364 93 Q HA 0.014 4.353 4.340 -0.001 0.000 0.209 93 Q C 0.995 177.025 176.000 0.051 0.000 0.977 93 Q CA 1.414 57.160 55.803 -0.094 0.000 0.885 93 Q CB 0.286 28.915 28.738 -0.183 0.000 0.941 93 Q HN 0.547 nan 8.270 nan 0.000 0.464 94 D N -0.946 119.481 120.400 0.046 0.000 2.469 94 D HA 0.049 4.689 4.640 -0.001 0.000 0.213 94 D C -0.147 176.196 176.300 0.072 0.000 1.135 94 D CA -0.039 53.994 54.000 0.055 0.000 0.834 94 D CB 0.416 41.236 40.800 0.033 0.000 1.009 94 D HN 0.145 nan 8.370 nan 0.000 0.507 95 D N 0.576 121.032 120.400 0.094 0.000 2.249 95 D HA 0.043 4.682 4.640 -0.001 0.000 0.269 95 D C 0.689 177.049 176.300 0.100 0.000 1.220 95 D CA -0.225 53.834 54.000 0.099 0.000 1.016 95 D CB 0.470 41.339 40.800 0.116 0.000 1.133 95 D HN -0.062 nan 8.370 nan 0.000 0.533 96 M N 0.969 120.620 119.600 0.086 0.000 2.188 96 M HA 0.194 4.673 4.480 -0.001 0.000 0.354 96 M C -2.304 174.028 176.300 0.054 0.000 1.342 96 M CA -1.205 54.130 55.300 0.059 0.000 1.117 96 M CB 0.954 33.576 32.600 0.036 0.000 1.670 96 M HN -0.088 nan 8.290 nan 0.000 0.466 97 P HA -0.110 nan 4.420 nan 0.000 0.266 97 P C 0.514 177.771 177.300 -0.072 0.000 1.186 97 P CA -0.102 63.005 63.100 0.011 0.000 0.767 97 P CB 0.338 32.041 31.700 0.005 0.000 0.820 98 I N 4.593 125.053 120.570 -0.184 0.000 2.233 98 I HA -0.096 4.074 4.170 -0.001 0.000 0.243 98 I C -0.570 175.433 176.117 -0.189 0.000 1.093 98 I CA 1.703 62.836 61.300 -0.278 0.000 1.380 98 I CB -2.738 34.939 38.000 -0.538 0.000 1.067 98 I HN 0.390 nan 8.210 nan 0.000 0.413 99 P HA -0.186 nan 4.420 nan 0.000 0.215 99 P C 2.101 179.352 177.300 -0.083 0.000 1.153 99 P CA 1.685 64.715 63.100 -0.117 0.000 0.853 99 P CB -0.077 31.564 31.700 -0.098 0.000 0.788 100 M N -1.063 118.498 119.600 -0.065 0.000 2.106 100 M HA -0.168 4.311 4.480 -0.001 0.000 0.259 100 M C 2.354 178.628 176.300 -0.044 0.000 1.068 100 M CA 1.828 57.102 55.300 -0.043 0.000 1.100 100 M CB -0.760 31.824 32.600 -0.026 0.000 1.351 100 M HN -0.163 nan 8.290 nan 0.000 0.404 101 I N -0.821 119.715 120.570 -0.055 0.000 2.163 101 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 101 I C 2.574 178.659 176.117 -0.052 0.000 1.085 101 I CA 1.137 62.408 61.300 -0.049 0.000 1.347 101 I CB -0.378 37.583 38.000 -0.066 0.000 1.044 101 I HN 0.231 nan 8.210 nan 0.000 0.408 102 R N 1.480 121.935 120.500 -0.074 0.000 2.096 102 R HA -0.160 4.180 4.340 -0.001 0.000 0.235 102 R C 2.066 178.336 176.300 -0.051 0.000 1.127 102 R CA 1.585 57.643 56.100 -0.070 0.000 0.968 102 R CB -0.378 29.864 30.300 -0.096 0.000 0.861 102 R HN 0.188 nan 8.270 nan 0.000 0.440 103 K N -0.448 119.923 120.400 -0.048 0.000 2.147 103 K HA -0.058 4.261 4.320 -0.001 0.000 0.205 103 K C 1.722 178.307 176.600 -0.025 0.000 1.049 103 K CA 1.492 57.757 56.287 -0.036 0.000 0.936 103 K CB -0.011 32.469 32.500 -0.034 0.000 0.722 103 K HN 0.198 nan 8.250 nan 0.000 0.446 104 L N -0.372 120.837 121.223 -0.022 0.000 2.202 104 L HA -0.036 4.304 4.340 -0.001 0.000 0.205 104 L C 2.056 178.921 176.870 -0.009 0.000 1.083 104 L CA 0.301 55.133 54.840 -0.014 0.000 0.790 104 L CB -0.105 41.948 42.059 -0.010 0.000 0.942 104 L HN 0.035 nan 8.230 nan 0.000 0.452 105 V N -2.886 117.022 119.914 -0.010 0.000 3.506 105 V HA 0.490 4.609 4.120 -0.001 0.000 0.263 105 V C 1.089 177.184 176.094 0.001 0.000 1.203 105 V CA 0.159 62.459 62.300 -0.000 0.000 1.133 105 V CB -0.927 30.899 31.823 0.004 0.000 0.802 105 V HN 0.426 nan 8.190 nan 0.000 0.459 106 G N 1.488 110.281 108.800 -0.010 0.000 2.877 106 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.279 106 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.279 106 G C -2.145 172.749 174.900 -0.011 0.000 1.431 106 G CA -0.183 44.910 45.100 -0.012 0.000 0.883 106 G HN 0.652 nan 8.290 nan 0.000 0.547 107 P HA 0.341 nan 4.420 nan 0.000 0.277 107 P C 0.005 177.317 177.300 0.021 0.000 1.276 107 P CA 0.823 63.918 63.100 -0.008 0.000 0.788 107 P CB 0.415 32.105 31.700 -0.016 0.000 1.114 108 D N -3.970 116.453 120.400 0.038 0.000 2.911 108 D HA -0.164 4.476 4.640 -0.001 0.000 0.199 108 D C 0.295 176.661 176.300 0.109 0.000 1.041 108 D CA 1.083 55.130 54.000 0.079 0.000 1.013 108 D CB -1.580 39.262 40.800 0.070 0.000 1.093 108 D HN 0.464 nan 8.370 nan 0.000 0.431 109 M N 1.242 120.889 119.600 0.079 0.000 2.294 109 M HA 0.391 4.870 4.480 -0.001 0.000 0.335 109 M C -0.545 175.790 176.300 0.058 0.000 1.079 109 M CA -0.672 54.685 55.300 0.095 0.000 0.982 109 M CB 2.012 34.655 32.600 0.072 0.000 1.651 109 M HN -0.214 nan 8.290 nan 0.000 0.437 110 V N 6.388 126.332 119.914 0.050 0.000 2.555 110 V HA 0.233 4.352 4.120 -0.001 0.000 0.286 110 V C -0.027 176.082 176.094 0.024 0.000 1.044 110 V CA 0.165 62.443 62.300 -0.036 0.000 1.026 110 V CB 0.982 32.615 31.823 -0.315 0.000 0.981 110 V HN 0.712 nan 8.190 nan 0.000 0.480 111 I N 4.714 125.277 120.570 -0.013 0.000 2.382 111 I HA 0.491 4.660 4.170 -0.001 0.000 0.286 111 I C 0.716 176.689 176.117 -0.241 0.000 1.002 111 I CA -0.212 61.038 61.300 -0.083 0.000 1.135 111 I CB 1.626 39.547 38.000 -0.130 0.000 1.288 111 I HN 0.695 nan 8.210 nan 0.000 0.448 112 G N 4.823 113.375 108.800 -0.413 0.000 2.437 112 G HA2 0.468 4.428 3.960 -0.001 0.000 0.319 112 G HA3 0.468 4.428 3.960 -0.001 0.000 0.319 112 G C -2.022 172.427 174.900 -0.752 0.000 1.158 112 G CA -0.172 44.238 45.100 -1.150 0.000 0.899 112 G HN 0.506 nan 8.290 nan 0.000 0.502 113 W N 0.054 120.821 121.300 -0.888 0.000 3.032 113 W HA 0.614 5.273 4.660 -0.001 0.000 0.335 113 W C -0.438 175.861 176.519 -0.367 0.000 1.154 113 W CA -1.213 55.787 57.345 -0.574 0.000 1.204 113 W CB 2.163 31.441 29.460 -0.303 0.000 1.416 113 W HN 0.428 nan 8.180 nan 0.000 0.521 114 S N 2.131 117.653 115.700 -0.298 0.000 2.452 114 S HA 0.630 5.099 4.470 -0.001 0.000 0.284 114 S C -0.896 173.457 174.600 -0.412 0.000 1.171 114 S CA -0.427 57.666 58.200 -0.179 0.000 1.064 114 S CB 0.686 63.851 63.200 -0.058 0.000 0.967 114 S HN 0.188 nan 8.310 nan 0.000 0.484 115 V N 2.953 122.708 119.914 -0.265 0.000 2.577 115 V HA 0.593 4.713 4.120 -0.001 0.000 0.303 115 V C 0.852 176.783 176.094 -0.271 0.000 1.042 115 V CA -0.558 61.563 62.300 -0.298 0.000 0.872 115 V CB 1.809 33.515 31.823 -0.195 0.000 0.998 115 V HN 0.970 nan 8.190 nan 0.000 0.423 116 G N 3.108 111.698 108.800 -0.350 0.000 3.079 116 G HA2 0.354 4.314 3.960 -0.001 0.000 0.233 116 G HA3 0.354 4.314 3.960 -0.001 0.000 0.233 116 G C -0.241 174.145 174.900 -0.856 0.000 1.062 116 G CA 0.241 44.965 45.100 -0.627 0.000 0.809 116 G HN 0.414 nan 8.290 nan 0.000 0.535 117 F N -1.254 118.623 119.950 -0.122 0.000 2.613 117 F HA 0.441 4.967 4.527 -0.001 0.000 0.310 117 F C -2.021 173.732 175.800 -0.078 0.000 1.085 117 F CA -2.288 55.657 58.000 -0.092 0.000 0.945 117 F CB 2.091 41.039 39.000 -0.087 0.000 1.298 117 F HN -0.246 nan 8.300 nan 0.000 0.455 118 P HA -0.116 nan 4.420 nan 0.000 0.217 118 P C 0.948 178.291 177.300 0.071 0.000 1.150 118 P CA 1.443 64.585 63.100 0.069 0.000 0.832 118 P CB 0.304 32.034 31.700 0.051 0.000 0.787 119 E N 0.081 120.328 120.200 0.079 0.000 2.187 119 E HA -0.218 4.132 4.350 -0.001 0.000 0.199 119 E C 1.766 178.408 176.600 0.070 0.000 1.004 119 E CA 1.372 57.800 56.400 0.047 0.000 0.813 119 E CB -0.824 28.873 29.700 -0.004 0.000 0.736 119 E HN 0.487 nan 8.360 nan 0.000 0.468 120 E N -0.371 119.874 120.200 0.075 0.000 2.170 120 E HA -0.038 4.311 4.350 -0.001 0.000 0.191 120 E C 1.898 178.603 176.600 0.174 0.000 0.981 120 E CA 0.637 57.078 56.400 0.070 0.000 0.830 120 E CB 0.158 29.780 29.700 -0.130 0.000 0.775 120 E HN 0.054 nan 8.360 nan 0.000 0.470 121 V N 1.976 121.953 119.914 0.104 0.000 2.626 121 V HA -0.217 3.902 4.120 -0.001 0.000 0.252 121 V C 1.469 177.623 176.094 0.100 0.000 1.067 121 V CA 1.636 63.993 62.300 0.096 0.000 1.081 121 V CB -0.388 31.447 31.823 0.020 0.000 0.686 121 V HN 0.201 nan 8.190 nan 0.000 0.468 122 D N 0.176 120.633 120.400 0.095 0.000 2.117 122 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 122 D C 2.243 178.610 176.300 0.113 0.000 0.982 122 D CA 1.268 55.318 54.000 0.084 0.000 0.828 122 D CB -0.056 40.782 40.800 0.063 0.000 0.967 122 D HN 0.574 nan 8.370 nan 0.000 0.464 123 E N 0.577 120.870 120.200 0.156 0.000 2.028 123 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 123 E C 2.325 179.006 176.600 0.136 0.000 0.988 123 E CA 0.157 56.651 56.400 0.158 0.000 0.799 123 E CB -0.224 29.625 29.700 0.248 0.000 0.755 123 E HN 0.172 nan 8.360 nan 0.000 0.447 124 L N 1.066 122.418 121.223 0.215 0.000 2.085 124 L HA -0.319 4.021 4.340 -0.001 0.000 0.218 124 L C 2.223 179.234 176.870 0.235 0.000 1.080 124 L CA 1.518 56.456 54.840 0.163 0.000 0.776 124 L CB -0.124 42.083 42.059 0.246 0.000 0.891 124 L HN 0.041 nan 8.230 nan 0.000 0.437 125 S N -0.730 115.100 115.700 0.217 0.000 2.388 125 S HA -0.070 4.400 4.470 -0.001 0.000 0.223 125 S C 2.121 176.852 174.600 0.218 0.000 1.034 125 S CA 1.159 59.542 58.200 0.304 0.000 0.963 125 S CB -0.099 63.201 63.200 0.166 0.000 0.827 125 S HN 0.601 nan 8.310 nan 0.000 0.481 126 K N 1.007 121.479 120.400 0.120 0.000 2.585 126 K HA 0.160 4.479 4.320 -0.001 0.000 0.194 126 K C 1.462 178.074 176.600 0.020 0.000 1.037 126 K CA 1.000 57.325 56.287 0.064 0.000 0.964 126 K CB -0.915 31.614 32.500 0.048 0.000 0.787 126 K HN 0.497 nan 8.250 nan 0.000 0.488 127 M N -1.197 118.414 119.600 0.018 0.000 2.461 127 M HA 0.229 4.709 4.480 -0.001 0.000 0.255 127 M C 1.354 177.562 176.300 -0.153 0.000 1.137 127 M CA 0.564 55.822 55.300 -0.070 0.000 1.086 127 M CB 0.433 32.966 32.600 -0.112 0.000 1.356 127 M HN 0.523 nan 8.290 nan 0.000 0.487 128 G N 1.621 110.327 108.800 -0.156 0.000 2.645 128 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.239 128 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.239 128 G C -3.021 171.171 174.900 -1.180 0.000 1.331 128 G CA -1.025 43.728 45.100 -0.578 0.000 0.890 128 G HN 0.171 nan 8.290 nan 0.000 0.572 133 D N 1.935 122.368 120.400 0.054 0.000 2.455 133 D HA 0.183 4.823 4.640 -0.001 0.000 0.228 133 D C 0.026 176.428 176.300 0.170 0.000 1.070 133 D CA 1.053 55.150 54.000 0.162 0.000 0.881 133 D CB 1.349 42.218 40.800 0.114 0.000 1.087 133 D HN 0.664 nan 8.370 nan 0.000 0.498 134 Y N 0.242 120.532 120.300 -0.016 0.000 2.655 134 Y HA 0.616 5.166 4.550 -0.001 0.000 0.336 134 Y C -1.439 174.462 175.900 0.000 0.000 1.154 134 Y CA -1.657 56.381 58.100 -0.103 0.000 1.055 134 Y CB 0.983 39.269 38.460 -0.291 0.000 1.295 134 Y HN -0.195 nan 8.280 nan 0.000 0.465 135 I N -0.191 120.405 120.570 0.044 0.000 2.769 135 I HA 0.923 5.093 4.170 -0.001 0.000 0.298 135 I C -0.449 175.790 176.117 0.203 0.000 1.128 135 I CA -1.278 60.036 61.300 0.023 0.000 1.031 135 I CB 2.532 40.546 38.000 0.022 0.000 1.235 135 I HN 1.004 nan 8.210 nan 0.000 0.423 136 G N 4.108 113.048 108.800 0.235 0.000 2.322 136 G HA2 0.539 4.499 3.960 -0.001 0.000 0.309 136 G HA3 0.539 4.499 3.960 -0.001 0.000 0.309 136 G C -0.289 174.625 174.900 0.023 0.000 1.121 136 G CA -0.658 44.545 45.100 0.172 0.000 0.886 136 G HN 0.867 nan 8.290 nan 0.000 0.447 137 V N 2.318 122.212 119.914 -0.033 0.000 2.368 137 V HA 0.755 4.875 4.120 -0.001 0.000 0.266 137 V C 1.047 177.050 176.094 -0.151 0.000 1.045 137 V CA -0.075 62.164 62.300 -0.102 0.000 0.899 137 V CB 0.032 31.791 31.823 -0.105 0.000 1.006 137 V HN 1.706 nan 8.190 nan 0.000 0.470 138 G N 5.084 113.763 108.800 -0.202 0.000 2.611 138 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.588 138 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.588 138 G C 0.100 174.885 174.900 -0.192 0.000 1.333 138 G CA 0.217 45.165 45.100 -0.253 0.000 0.915 138 G HN 1.415 nan 8.290 nan 0.000 0.543 139 T N 1.746 116.186 114.554 -0.190 0.000 2.832 139 T HA 0.473 4.823 4.350 -0.001 0.000 0.313 139 T C 1.924 176.512 174.700 -0.186 0.000 1.035 139 T CA -0.170 61.843 62.100 -0.145 0.000 0.950 139 T CB 0.907 69.716 68.868 -0.098 0.000 0.984 139 T HN 0.518 nan 8.240 nan 0.000 0.486 140 L N 1.868 122.958 121.223 -0.220 0.000 1.933 140 L HA 0.014 4.353 4.340 -0.001 0.000 0.220 140 L C 0.544 177.086 176.870 -0.547 0.000 1.078 140 L CA 1.604 56.184 54.840 -0.432 0.000 0.773 140 L CB -0.373 41.408 42.059 -0.464 0.000 0.890 140 L HN 0.459 nan 8.230 nan 0.000 0.434 141 F N -0.996 118.925 119.950 -0.048 0.000 2.440 141 F HA 0.386 4.912 4.527 -0.001 0.000 0.328 141 F C -2.031 173.767 175.800 -0.005 0.000 1.070 141 F CA -2.869 55.126 58.000 -0.009 0.000 1.011 141 F CB -0.271 38.733 39.000 0.006 0.000 1.226 141 F HN -0.286 nan 8.300 nan 0.000 0.491 142 P HA 0.029 nan 4.420 nan 0.000 0.261 142 P C -0.208 177.156 177.300 0.107 0.000 1.203 142 P CA 0.353 63.525 63.100 0.119 0.000 0.767 142 P CB 0.489 32.260 31.700 0.118 0.000 0.785 143 T N 2.579 117.172 114.554 0.066 0.000 2.910 143 T HA 0.416 4.765 4.350 -0.001 0.000 0.279 143 T C 0.387 175.110 174.700 0.038 0.000 0.989 143 T CA -0.310 61.822 62.100 0.053 0.000 0.968 143 T CB 0.356 69.236 68.868 0.021 0.000 1.135 143 T HN 0.115 nan 8.240 nan 0.000 0.562 144 L N 1.449 122.691 121.223 0.031 0.000 3.259 144 L HA 0.419 4.759 4.340 -0.001 0.000 0.292 144 L C 0.607 177.482 176.870 0.009 0.000 1.219 144 L CA 0.289 55.141 54.840 0.019 0.000 1.035 144 L CB 0.058 42.128 42.059 0.018 0.000 1.424 144 L HN 0.620 nan 8.230 nan 0.000 0.603 151 K N 0.817 121.243 120.400 0.043 0.000 2.090 151 K HA 0.884 5.203 4.320 -0.001 0.000 0.249 151 K C 0.483 177.094 176.600 0.019 0.000 0.995 151 K CA -0.068 56.261 56.287 0.071 0.000 0.914 151 K CB 1.095 33.692 32.500 0.161 0.000 1.057 151 K HN 1.737 nan 8.250 nan 0.000 0.462 152 A N 1.741 124.577 122.820 0.026 0.000 2.302 152 A HA 0.666 4.986 4.320 -0.001 0.000 0.285 152 A C -2.156 175.401 177.584 -0.045 0.000 1.105 152 A CA -1.431 50.606 52.037 -0.000 0.000 0.816 152 A CB -0.272 18.739 19.000 0.017 0.000 1.067 152 A HN 0.659 nan 8.150 nan 0.000 0.489 153 P HA 0.044 nan 4.420 nan 0.000 0.261 153 P C 0.536 177.751 177.300 -0.141 0.000 1.173 153 P CA 0.613 63.653 63.100 -0.100 0.000 0.760 153 P CB 0.242 31.917 31.700 -0.041 0.000 0.783 154 M N 1.114 120.580 119.600 -0.224 0.000 2.338 154 M HA 0.334 4.813 4.480 -0.001 0.000 0.276 154 M C 0.901 177.031 176.300 -0.283 0.000 1.057 154 M CA 0.248 55.414 55.300 -0.224 0.000 1.079 154 M CB 0.093 32.541 32.600 -0.254 0.000 1.547 154 M HN 0.372 nan 8.290 nan 0.000 0.549 155 G N 1.930 110.459 108.800 -0.451 0.000 2.806 155 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.236 155 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.236 155 G C 0.506 175.164 174.900 -0.403 0.000 1.387 155 G CA 0.581 45.313 45.100 -0.613 0.000 0.884 155 G HN 0.652 nan 8.290 nan 0.000 0.560 156 T N -2.235 112.122 114.554 -0.328 0.000 2.737 156 T HA 0.017 4.366 4.350 -0.001 0.000 0.269 156 T C 2.671 177.251 174.700 -0.201 0.000 1.040 156 T CA 2.996 64.965 62.100 -0.219 0.000 1.142 156 T CB -0.558 68.217 68.868 -0.155 0.000 0.861 156 T HN 2.148 nan 8.240 nan 0.000 0.456 157 A N 1.613 124.329 122.820 -0.172 0.000 1.978 157 A HA 0.225 4.545 4.320 -0.001 0.000 0.220 157 A C 2.693 180.195 177.584 -0.138 0.000 1.170 157 A CA 1.690 53.635 52.037 -0.152 0.000 0.636 157 A CB -1.474 17.492 19.000 -0.055 0.000 0.810 157 A HN 0.662 nan 8.150 nan 0.000 0.448 158 G N -1.037 107.668 108.800 -0.158 0.000 2.453 158 G HA2 0.173 4.132 3.960 -0.001 0.000 0.215 158 G HA3 0.173 4.132 3.960 -0.001 0.000 0.215 158 G C 1.684 176.479 174.900 -0.175 0.000 1.147 158 G CA 1.090 46.093 45.100 -0.162 0.000 0.802 158 G HN 0.711 nan 8.290 nan 0.000 0.535 159 A N 1.200 123.906 122.820 -0.190 0.000 1.865 159 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 159 A C 2.354 179.858 177.584 -0.133 0.000 1.191 159 A CA 1.387 53.325 52.037 -0.166 0.000 0.623 159 A CB -0.490 18.409 19.000 -0.168 0.000 0.826 159 A HN 0.334 nan 8.150 nan 0.000 0.444 160 I N -0.798 119.689 120.570 -0.138 0.000 2.264 160 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 160 I C 2.771 178.836 176.117 -0.086 0.000 1.111 160 I CA 1.447 62.678 61.300 -0.116 0.000 1.382 160 I CB -0.297 37.614 38.000 -0.149 0.000 1.060 160 I HN 0.302 nan 8.210 nan 0.000 0.418 161 R N -0.105 120.344 120.500 -0.084 0.000 2.105 161 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 161 R C 2.282 178.553 176.300 -0.049 0.000 1.135 161 R CA 1.322 57.390 56.100 -0.053 0.000 0.967 161 R CB -0.396 29.884 30.300 -0.034 0.000 0.861 161 R HN 0.253 nan 8.270 nan 0.000 0.442 162 V N 1.311 121.182 119.914 -0.070 0.000 2.379 162 V HA -0.175 3.944 4.120 -0.001 0.000 0.245 162 V C 2.268 178.324 176.094 -0.065 0.000 1.044 162 V CA 1.384 63.644 62.300 -0.067 0.000 1.036 162 V CB -0.294 31.472 31.823 -0.095 0.000 0.664 162 V HN 0.289 nan 8.190 nan 0.000 0.453 163 L N -0.245 120.936 121.223 -0.069 0.000 2.083 163 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 163 L C 2.278 179.118 176.870 -0.051 0.000 1.083 163 L CA 1.496 56.298 54.840 -0.062 0.000 0.752 163 L CB -0.721 41.304 42.059 -0.056 0.000 0.899 163 L HN 0.348 nan 8.230 nan 0.000 0.433 164 D N 0.168 120.542 120.400 -0.043 0.000 2.178 164 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 164 D C 2.229 178.509 176.300 -0.034 0.000 0.974 164 D CA 1.331 55.311 54.000 -0.033 0.000 0.841 164 D CB 0.070 40.853 40.800 -0.027 0.000 0.953 164 D HN 0.281 nan 8.370 nan 0.000 0.478 165 A N 0.428 123.227 122.820 -0.034 0.000 1.930 165 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 165 A C 2.321 179.875 177.584 -0.050 0.000 1.175 165 A CA 0.760 52.780 52.037 -0.029 0.000 0.627 165 A CB -0.650 18.340 19.000 -0.016 0.000 0.815 165 A HN 0.203 nan 8.150 nan 0.000 0.443 166 L N -1.089 120.089 121.223 -0.074 0.000 2.046 166 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 166 L C 2.645 179.454 176.870 -0.102 0.000 1.077 166 L CA 1.604 56.370 54.840 -0.123 0.000 0.747 166 L CB -0.408 41.567 42.059 -0.139 0.000 0.896 166 L HN 0.303 nan 8.230 nan 0.000 0.432 167 E N 0.079 120.240 120.200 -0.065 0.000 2.047 167 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 167 E C 2.244 178.826 176.600 -0.029 0.000 0.987 167 E CA 0.979 57.353 56.400 -0.043 0.000 0.799 167 E CB -0.090 29.590 29.700 -0.033 0.000 0.752 167 E HN 0.171 nan 8.360 nan 0.000 0.449 168 R N 0.220 120.704 120.500 -0.026 0.000 2.105 168 R HA -0.095 4.244 4.340 -0.001 0.000 0.239 168 R C 1.177 177.473 176.300 -0.006 0.000 1.135 168 R CA 1.836 57.928 56.100 -0.014 0.000 0.967 168 R CB -0.250 30.044 30.300 -0.011 0.000 0.861 168 R HN 0.122 nan 8.270 nan 0.000 0.442 169 N N 0.485 119.174 118.700 -0.018 0.000 2.398 169 N HA -0.063 4.676 4.740 -0.001 0.000 0.188 169 N C -0.298 175.208 175.510 -0.005 0.000 1.122 169 N CA 0.267 53.313 53.050 -0.006 0.000 0.866 169 N CB 0.172 38.647 38.487 -0.021 0.000 0.970 169 N HN 0.257 nan 8.380 nan 0.000 0.462 170 N N 0.410 119.102 118.700 -0.013 0.000 2.710 170 N HA -0.248 4.491 4.740 -0.001 0.000 0.249 170 N C -0.789 174.714 175.510 -0.012 0.000 1.059 170 N CA 0.608 53.677 53.050 0.031 0.000 0.720 170 N CB -1.153 37.394 38.487 0.099 0.000 0.983 170 N HN 0.283 nan 8.380 nan 0.000 0.544 171 A N 1.135 123.783 122.820 -0.286 0.000 3.037 171 A HA 0.139 4.458 4.320 -0.001 0.000 0.272 171 A C 1.505 178.568 177.584 -0.868 0.000 1.723 171 A CA 0.118 51.593 52.037 -0.935 0.000 1.413 171 A CB -0.511 17.872 19.000 -1.028 0.000 1.112 171 A HN 0.647 nan 8.150 nan 0.000 0.606 172 H N -0.551 118.312 119.070 -0.344 0.000 2.457 172 H HA -0.203 4.352 4.556 -0.001 0.000 0.294 172 H C 1.631 176.917 175.328 -0.070 0.000 1.064 172 H CA 1.580 57.551 56.048 -0.127 0.000 1.330 172 H CB -0.622 29.162 29.762 0.036 0.000 1.395 172 H HN 0.919 nan 8.280 nan 0.000 0.541 173 W N 1.769 122.807 121.300 -0.437 0.000 2.392 173 W HA 0.066 4.725 4.660 -0.001 0.000 0.279 173 W C 0.733 177.208 176.519 -0.074 0.000 1.225 173 W CA -0.392 56.838 57.345 -0.193 0.000 1.233 173 W CB -0.882 28.426 29.460 -0.254 0.000 1.122 173 W HN 0.123 nan 8.180 nan 0.000 0.561 174 C N 5.083 124.008 119.300 -0.624 0.000 2.464 174 C HA 0.398 4.858 4.460 -0.001 0.000 0.370 174 C C 0.904 175.783 174.990 -0.186 0.000 1.267 174 C CA -1.124 57.673 59.018 -0.368 0.000 1.781 174 C CB -0.806 26.582 27.740 -0.587 0.000 2.431 174 C HN 0.179 nan 8.230 nan 0.000 0.556 175 R N 3.034 123.477 120.500 -0.095 0.000 2.580 175 R HA 0.609 4.948 4.340 -0.001 0.000 0.267 175 R C 0.338 176.546 176.300 -0.153 0.000 1.125 175 R CA -0.072 55.937 56.100 -0.153 0.000 1.188 175 R CB 0.808 30.915 30.300 -0.321 0.000 1.155 175 R HN 0.866 nan 8.270 nan 0.000 0.586 176 T N -2.935 111.516 114.554 -0.171 0.000 2.916 176 T HA 0.610 4.960 4.350 -0.001 0.000 0.305 176 T C -0.385 174.266 174.700 -0.081 0.000 1.119 176 T CA -0.838 61.210 62.100 -0.086 0.000 1.008 176 T CB 1.473 70.304 68.868 -0.061 0.000 1.129 176 T HN 0.380 nan 8.240 nan 0.000 0.480 177 V N -0.529 119.394 119.914 0.014 0.000 2.876 177 V HA 1.007 5.126 4.120 -0.001 0.000 0.312 177 V C 0.377 176.484 176.094 0.021 0.000 1.085 177 V CA -0.763 61.566 62.300 0.049 0.000 0.945 177 V CB 1.488 33.407 31.823 0.160 0.000 1.017 177 V HN 1.353 nan 8.190 nan 0.000 0.428 178 G N 1.899 110.697 108.800 -0.004 0.000 2.400 178 G HA2 0.718 4.678 3.960 -0.001 0.000 0.301 178 G HA3 0.718 4.678 3.960 -0.001 0.000 0.301 178 G C -1.048 173.822 174.900 -0.049 0.000 1.154 178 G CA -0.614 44.463 45.100 -0.038 0.000 0.852 178 G HN 1.084 nan 8.290 nan 0.000 0.511 179 I N 0.110 120.637 120.570 -0.072 0.000 2.775 179 I HA 0.619 4.789 4.170 -0.001 0.000 0.295 179 I C -0.234 175.835 176.117 -0.080 0.000 1.287 179 I CA -0.192 61.054 61.300 -0.091 0.000 1.029 179 I CB 2.136 40.063 38.000 -0.121 0.000 1.282 179 I HN 1.214 nan 8.210 nan 0.000 0.426 180 G N 4.273 113.031 108.800 -0.071 0.000 3.224 180 G HA2 0.401 4.360 3.960 -0.001 0.000 0.684 180 G HA3 0.401 4.360 3.960 -0.001 0.000 0.684 180 G C 0.390 175.315 174.900 0.042 0.000 1.180 180 G CA -0.361 44.717 45.100 -0.037 0.000 1.099 180 G HN 1.830 nan 8.290 nan 0.000 0.476 181 G N -0.454 108.348 108.800 0.002 0.000 2.157 181 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.248 181 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.248 181 G C 0.446 175.279 174.900 -0.112 0.000 0.979 181 G CA 0.457 45.592 45.100 0.059 0.000 0.650 181 G HN 1.640 nan 8.290 nan 0.000 0.529 182 L N 2.682 123.744 121.223 -0.268 0.000 2.385 182 L HA 0.503 4.843 4.340 -0.001 0.000 0.281 182 L C 0.612 177.105 176.870 -0.628 0.000 1.106 182 L CA -0.143 54.517 54.840 -0.301 0.000 0.856 182 L CB -0.211 41.743 42.059 -0.174 0.000 1.186 182 L HN 0.300 nan 8.230 nan 0.000 0.453 183 H N 4.022 123.027 119.070 -0.109 0.000 2.941 183 H HA 0.346 4.902 4.556 -0.001 0.000 0.344 183 H C -1.813 173.445 175.328 -0.116 0.000 1.235 183 H CA -1.780 54.208 56.048 -0.101 0.000 1.149 183 H CB 1.001 30.701 29.762 -0.103 0.000 1.885 183 H HN 0.134 nan 8.280 nan 0.000 0.558 184 P HA -0.177 nan 4.420 nan 0.000 0.218 184 P C 0.603 177.872 177.300 -0.052 0.000 1.146 184 P CA 1.967 65.058 63.100 -0.016 0.000 0.820 184 P CB -0.031 31.667 31.700 -0.003 0.000 0.778 185 D N -2.243 118.123 120.400 -0.056 0.000 2.340 185 D HA -0.060 4.580 4.640 -0.001 0.000 0.220 185 D C 0.955 177.162 176.300 -0.155 0.000 1.039 185 D CA 0.205 54.150 54.000 -0.091 0.000 0.866 185 D CB -0.643 40.101 40.800 -0.093 0.000 0.913 185 D HN 0.191 nan 8.370 nan 0.000 0.523 186 N N -0.483 118.096 118.700 -0.200 0.000 1.938 186 N HA 0.037 4.776 4.740 -0.001 0.000 0.225 186 N C 0.856 176.230 175.510 -0.227 0.000 1.400 186 N CA -0.283 52.596 53.050 -0.286 0.000 0.772 186 N CB -0.703 37.422 38.487 -0.603 0.000 1.124 186 N HN 0.212 nan 8.380 nan 0.000 0.513 187 I N 1.978 122.427 120.570 -0.202 0.000 2.133 187 I HA -0.233 3.937 4.170 -0.001 0.000 0.238 187 I C 2.223 178.146 176.117 -0.324 0.000 1.074 187 I CA 1.843 63.026 61.300 -0.194 0.000 1.342 187 I CB -0.108 37.807 38.000 -0.143 0.000 1.053 187 I HN 0.267 nan 8.210 nan 0.000 0.404 188 E N 1.132 121.061 120.200 -0.451 0.000 2.204 188 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 188 E C 2.175 178.199 176.600 -0.960 0.000 0.990 188 E CA 0.998 56.917 56.400 -0.802 0.000 0.821 188 E CB -0.450 28.790 29.700 -0.768 0.000 0.750 188 E HN 0.496 nan 8.360 nan 0.000 0.477 189 R N 1.370 121.467 120.500 -0.671 0.000 2.093 189 R HA -0.050 4.290 4.340 -0.001 0.000 0.224 189 R C 2.146 178.385 176.300 -0.101 0.000 1.101 189 R CA 0.874 56.838 56.100 -0.227 0.000 0.979 189 R CB -0.071 30.216 30.300 -0.023 0.000 0.877 189 R HN 0.074 nan 8.270 nan 0.000 0.441 190 V N 1.120 120.963 119.914 -0.118 0.000 2.515 190 V HA -0.179 3.940 4.120 -0.001 0.000 0.250 190 V C 2.028 178.040 176.094 -0.136 0.000 1.058 190 V CA 1.120 63.389 62.300 -0.052 0.000 1.064 190 V CB -0.218 31.630 31.823 0.042 0.000 0.675 190 V HN 0.293 nan 8.190 nan 0.000 0.461 191 L N -1.434 119.634 121.223 -0.258 0.000 2.209 191 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 191 L C 2.085 178.818 176.870 -0.228 0.000 1.094 191 L CA 1.641 56.312 54.840 -0.283 0.000 0.790 191 L CB -0.835 40.932 42.059 -0.487 0.000 0.932 191 L HN 0.482 nan 8.230 nan 0.000 0.447 192 Y N 0.583 120.619 120.300 -0.439 0.000 2.184 192 Y HA -0.250 4.300 4.550 -0.001 0.000 0.290 192 Y C 2.300 178.136 175.900 -0.106 0.000 1.129 192 Y CA 1.726 59.732 58.100 -0.156 0.000 1.144 192 Y CB 0.189 38.642 38.460 -0.011 0.000 0.995 192 Y HN 0.426 nan 8.280 nan 0.000 0.513 193 Q N -1.410 118.226 119.800 -0.273 0.000 2.319 193 Q HA 0.154 4.494 4.340 -0.001 0.000 0.202 193 Q C 0.044 175.874 176.000 -0.284 0.000 0.896 193 Q CA 0.033 55.596 55.803 -0.400 0.000 0.942 193 Q CB -0.107 28.422 28.738 -0.348 0.000 1.083 193 Q HN 0.278 nan 8.270 nan 0.000 0.510 194 C N 2.892 122.076 119.300 -0.193 0.000 2.225 194 C HA 0.502 4.961 4.460 -0.001 0.000 0.437 194 C C 0.066 174.989 174.990 -0.111 0.000 1.039 194 C CA -0.819 58.110 59.018 -0.149 0.000 1.406 194 C CB -1.183 26.488 27.740 -0.115 0.000 1.548 194 C HN 0.401 nan 8.230 nan 0.000 0.515 195 V N 0.694 120.535 119.914 -0.122 0.000 2.789 195 V HA 0.683 4.803 4.120 -0.001 0.000 0.311 195 V C 0.151 176.254 176.094 0.015 0.000 1.073 195 V CA -0.566 61.712 62.300 -0.037 0.000 0.921 195 V CB 1.485 33.305 31.823 -0.005 0.000 1.009 195 V HN 0.429 nan 8.190 nan 0.000 0.426 196 S N 2.522 118.244 115.700 0.036 0.000 2.550 196 S HA 0.015 4.484 4.470 -0.001 0.000 0.285 196 S C 1.447 176.122 174.600 0.126 0.000 1.326 196 S CA 0.599 58.825 58.200 0.043 0.000 1.037 196 S CB 0.686 63.896 63.200 0.016 0.000 0.838 196 S HN 1.089 nan 8.310 nan 0.000 0.519 197 S N 2.564 118.308 115.700 0.072 0.000 2.465 197 S HA -0.133 4.336 4.470 -0.001 0.000 0.241 197 S C 1.269 175.800 174.600 -0.115 0.000 1.000 197 S CA 1.449 59.679 58.200 0.050 0.000 0.964 197 S CB -0.628 62.571 63.200 -0.002 0.000 0.763 197 S HN 0.916 nan 8.310 nan 0.000 0.512 198 N N 0.069 118.724 118.700 -0.076 0.000 2.251 198 N HA 0.275 5.015 4.740 -0.001 0.000 0.217 198 N C 0.927 176.381 175.510 -0.095 0.000 1.124 198 N CA 0.534 53.510 53.050 -0.122 0.000 0.843 198 N CB -0.260 38.182 38.487 -0.074 0.000 1.024 198 N HN 0.195 nan 8.380 nan 0.000 0.501 199 G N 0.534 109.319 108.800 -0.025 0.000 2.196 199 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.268 199 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.268 199 G C 1.013 175.950 174.900 0.061 0.000 0.975 199 G CA 0.907 46.055 45.100 0.079 0.000 0.648 199 G HN 0.485 nan 8.290 nan 0.000 0.538 200 K N -0.583 119.833 120.400 0.027 0.000 2.314 200 K HA 0.108 4.428 4.320 -0.001 0.000 0.198 200 K C 1.235 177.850 176.600 0.025 0.000 1.045 200 K CA 0.225 56.524 56.287 0.020 0.000 0.988 200 K CB 0.507 33.008 32.500 0.002 0.000 0.783 200 K HN 0.378 nan 8.250 nan 0.000 0.484 201 R N 1.381 121.896 120.500 0.026 0.000 2.538 201 R HA 0.159 4.498 4.340 -0.001 0.000 0.292 201 R C -1.096 175.215 176.300 0.018 0.000 1.008 201 R CA -0.146 55.963 56.100 0.015 0.000 0.896 201 R CB 1.635 31.930 30.300 -0.008 0.000 1.187 201 R HN 0.012 nan 8.270 nan 0.000 0.440 202 S N 3.681 119.394 115.700 0.021 0.000 2.751 202 S HA 0.522 4.991 4.470 -0.001 0.000 0.310 202 S C 0.098 174.701 174.600 0.004 0.000 1.128 202 S CA -0.976 57.233 58.200 0.015 0.000 0.931 202 S CB 1.003 64.229 63.200 0.043 0.000 1.177 202 S HN 0.482 nan 8.310 nan 0.000 0.530 203 L N 1.391 122.612 121.223 -0.004 0.000 2.506 203 L HA 0.121 4.460 4.340 -0.001 0.000 0.281 203 L C 0.842 177.724 176.870 0.020 0.000 1.228 203 L CA -0.017 54.819 54.840 -0.007 0.000 0.850 203 L CB 0.159 42.209 42.059 -0.014 0.000 1.110 203 L HN 0.754 nan 8.230 nan 0.000 0.496 204 D N 1.146 121.553 120.400 0.012 0.000 2.346 204 D HA 0.165 4.805 4.640 -0.001 0.000 0.206 204 D C 0.637 176.998 176.300 0.102 0.000 1.001 204 D CA 0.593 54.621 54.000 0.047 0.000 0.871 204 D CB 0.987 41.783 40.800 -0.007 0.000 0.943 204 D HN 0.727 nan 8.370 nan 0.000 0.518 205 G N -0.094 108.758 108.800 0.088 0.000 2.441 205 G HA2 0.490 4.449 3.960 -0.001 0.000 0.294 205 G HA3 0.490 4.449 3.960 -0.001 0.000 0.294 205 G C -1.811 173.141 174.900 0.085 0.000 1.393 205 G CA -0.718 44.453 45.100 0.118 0.000 0.796 205 G HN 0.011 nan 8.290 nan 0.000 0.494 206 I N -0.351 120.270 120.570 0.084 0.000 2.608 206 I HA 0.552 4.721 4.170 -0.001 0.000 0.295 206 I C -0.715 175.429 176.117 0.045 0.000 1.049 206 I CA -0.733 60.590 61.300 0.037 0.000 1.063 206 I CB 2.322 40.323 38.000 0.001 0.000 1.248 206 I HN 0.627 nan 8.210 nan 0.000 0.424 207 C N 7.641 126.930 119.300 -0.018 0.000 2.369 207 C HA 0.833 5.293 4.460 -0.001 0.000 0.322 207 C C -0.497 174.418 174.990 -0.125 0.000 1.258 207 C CA -0.299 58.669 59.018 -0.083 0.000 1.487 207 C CB 0.296 27.920 27.740 -0.192 0.000 2.165 207 C HN 0.564 nan 8.230 nan 0.000 0.483 208 V N 5.194 125.039 119.914 -0.115 0.000 2.914 208 V HA 0.870 4.990 4.120 -0.001 0.000 0.314 208 V C -0.291 175.740 176.094 -0.105 0.000 1.084 208 V CA -0.396 61.831 62.300 -0.122 0.000 0.963 208 V CB 1.356 33.120 31.823 -0.098 0.000 1.025 208 V HN 0.642 nan 8.190 nan 0.000 0.432 209 V N 1.738 121.597 119.914 -0.092 0.000 3.669 209 V HA 0.074 4.194 4.120 -0.001 0.000 0.203 209 V C 2.516 178.600 176.094 -0.017 0.000 1.149 209 V CA 1.313 63.579 62.300 -0.056 0.000 1.346 209 V CB 0.130 31.918 31.823 -0.059 0.000 1.510 209 V HN 1.113 nan 8.190 nan 0.000 0.506 210 S N 0.534 116.240 115.700 0.010 0.000 2.440 210 S HA -0.287 4.182 4.470 -0.001 0.000 0.238 210 S C 1.512 176.176 174.600 0.107 0.000 1.010 210 S CA 2.267 60.505 58.200 0.062 0.000 0.972 210 S CB -0.616 62.644 63.200 0.100 0.000 0.774 210 S HN 0.646 nan 8.310 nan 0.000 0.501 211 D N 0.573 121.045 120.400 0.121 0.000 2.219 211 D HA 0.068 4.708 4.640 -0.001 0.000 0.205 211 D C 1.593 177.932 176.300 0.064 0.000 0.970 211 D CA 1.288 55.382 54.000 0.158 0.000 0.851 211 D CB -0.038 40.844 40.800 0.137 0.000 0.943 211 D HN 0.609 nan 8.370 nan 0.000 0.488 212 I N -0.601 119.986 120.570 0.028 0.000 3.136 212 I HA -0.044 4.125 4.170 -0.001 0.000 0.262 212 I C 1.744 177.866 176.117 0.008 0.000 1.132 212 I CA -0.192 61.114 61.300 0.011 0.000 1.450 212 I CB 0.071 38.069 38.000 -0.003 0.000 1.315 212 I HN -0.059 nan 8.210 nan 0.000 0.460 213 I N 2.015 122.588 120.570 0.006 0.000 2.151 213 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 213 I C 2.369 178.493 176.117 0.011 0.000 1.080 213 I CA 1.777 63.081 61.300 0.006 0.000 1.339 213 I CB -1.419 36.583 38.000 0.003 0.000 1.039 213 I HN 0.186 nan 8.210 nan 0.000 0.409 214 A N 0.062 122.890 122.820 0.014 0.000 2.327 214 A HA 0.115 4.435 4.320 -0.001 0.000 0.228 214 A C 1.152 178.740 177.584 0.007 0.000 1.275 214 A CA 0.099 52.142 52.037 0.010 0.000 0.875 214 A CB -0.427 18.580 19.000 0.011 0.000 0.925 214 A HN 0.309 nan 8.150 nan 0.000 0.493 215 S N -0.437 115.268 115.700 0.008 0.000 2.525 215 S HA 0.481 4.950 4.470 -0.001 0.000 0.278 215 S C 1.099 175.701 174.600 0.003 0.000 1.234 215 S CA -0.680 57.523 58.200 0.004 0.000 1.058 215 S CB 0.409 63.613 63.200 0.007 0.000 0.983 215 S HN 0.381 nan 8.310 nan 0.000 0.495 216 L N 2.437 123.659 121.223 -0.001 0.000 2.156 216 L HA 0.136 4.476 4.340 -0.001 0.000 0.208 216 L C 0.785 177.656 176.870 0.002 0.000 1.095 216 L CA 0.783 55.623 54.840 0.000 0.000 0.770 216 L CB -0.139 41.918 42.059 -0.004 0.000 0.914 216 L HN 0.568 nan 8.230 nan 0.000 0.439 217 D N -0.126 120.275 120.400 0.001 0.000 2.412 217 D HA 0.302 4.941 4.640 -0.001 0.000 0.276 217 D C 0.789 177.090 176.300 0.001 0.000 1.196 217 D CA -0.124 53.877 54.000 0.002 0.000 0.905 217 D CB 1.398 42.199 40.800 0.000 0.000 1.081 217 D HN 0.048 nan 8.370 nan 0.000 0.502 218 A N 2.112 124.933 122.820 0.002 0.000 2.178 218 A HA 0.085 4.404 4.320 -0.001 0.000 0.218 218 A C 1.995 179.576 177.584 -0.006 0.000 1.157 218 A CA 1.500 53.536 52.037 -0.002 0.000 0.689 218 A CB -0.070 18.928 19.000 -0.003 0.000 0.787 218 A HN 0.504 nan 8.150 nan 0.000 0.465 219 A N -0.110 122.707 122.820 -0.004 0.000 1.898 219 A HA -0.027 4.293 4.320 -0.001 0.000 0.214 219 A C 2.083 179.664 177.584 -0.004 0.000 1.183 219 A CA 1.610 53.644 52.037 -0.006 0.000 0.622 219 A CB -0.308 18.692 19.000 -0.001 0.000 0.824 219 A HN 0.505 nan 8.150 nan 0.000 0.444 220 K N -0.115 120.284 120.400 -0.002 0.000 2.031 220 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 220 K C 2.180 178.780 176.600 -0.001 0.000 1.049 220 K CA 1.466 57.752 56.287 -0.001 0.000 0.939 220 K CB -0.197 32.302 32.500 -0.001 0.000 0.717 220 K HN 0.372 nan 8.250 nan 0.000 0.438 221 S N 0.234 115.934 115.700 0.000 0.000 2.387 221 S HA -0.145 4.325 4.470 -0.001 0.000 0.230 221 S C 1.842 176.444 174.600 0.003 0.000 1.035 221 S CA 1.928 60.131 58.200 0.005 0.000 1.014 221 S CB -0.372 62.833 63.200 0.009 0.000 0.836 221 S HN 0.455 nan 8.310 nan 0.000 0.466 222 T N 1.619 116.171 114.554 -0.003 0.000 2.812 222 T HA -0.011 4.338 4.350 -0.001 0.000 0.264 222 T C 2.412 177.110 174.700 -0.004 0.000 1.042 222 T CA 1.635 63.731 62.100 -0.006 0.000 1.140 222 T CB -0.432 68.426 68.868 -0.017 0.000 0.870 222 T HN 0.601 nan 8.240 nan 0.000 0.445 223 K N 1.315 121.713 120.400 -0.003 0.000 2.097 223 K HA 0.050 4.369 4.320 -0.001 0.000 0.206 223 K C 2.114 178.717 176.600 0.004 0.000 1.049 223 K CA 1.331 57.618 56.287 0.000 0.000 0.933 223 K CB -1.192 31.309 32.500 0.000 0.000 0.717 223 K HN 0.484 nan 8.250 nan 0.000 0.442 224 I N 0.567 121.139 120.570 0.003 0.000 2.179 224 I HA -0.251 3.918 4.170 -0.001 0.000 0.242 224 I C 2.508 178.629 176.117 0.006 0.000 1.088 224 I CA 1.179 62.482 61.300 0.005 0.000 1.357 224 I CB -0.122 37.880 38.000 0.004 0.000 1.051 224 I HN 0.239 nan 8.210 nan 0.000 0.409 225 L N -0.196 121.030 121.223 0.004 0.000 2.131 225 L HA -0.187 4.153 4.340 -0.001 0.000 0.210 225 L C 2.736 179.613 176.870 0.011 0.000 1.092 225 L CA 1.090 55.931 54.840 0.003 0.000 0.759 225 L CB -0.738 41.320 42.059 -0.002 0.000 0.903 225 L HN 0.276 nan 8.230 nan 0.000 0.435 226 R N 0.391 120.898 120.500 0.011 0.000 2.066 226 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 226 R C 2.226 178.541 176.300 0.024 0.000 1.131 226 R CA 1.410 57.519 56.100 0.016 0.000 0.955 226 R CB -1.037 29.268 30.300 0.009 0.000 0.851 226 R HN 0.381 nan 8.270 nan 0.000 0.432 227 G N 1.207 110.019 108.800 0.020 0.000 2.480 227 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 227 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 227 G C 1.403 176.329 174.900 0.044 0.000 1.200 227 G CA 0.538 45.653 45.100 0.025 0.000 0.782 227 G HN 0.193 nan 8.290 nan 0.000 0.554 228 L N 0.612 121.861 121.223 0.044 0.000 2.064 228 L HA -0.120 4.220 4.340 -0.001 0.000 0.216 228 L C 2.817 179.761 176.870 0.123 0.000 1.077 228 L CA 1.343 56.222 54.840 0.065 0.000 0.766 228 L CB -0.539 41.528 42.059 0.013 0.000 0.890 228 L HN 0.270 nan 8.230 nan 0.000 0.435 229 I N -0.579 120.044 120.570 0.089 0.000 2.480 229 I HA -0.177 3.993 4.170 -0.001 0.000 0.251 229 I C 1.178 177.378 176.117 0.138 0.000 1.124 229 I CA 1.103 62.472 61.300 0.116 0.000 1.444 229 I CB -0.244 37.796 38.000 0.066 0.000 1.098 229 I HN 0.386 nan 8.210 nan 0.000 0.428 230 D N 0.014 120.463 120.400 0.081 0.000 2.368 230 D HA 0.023 4.662 4.640 -0.001 0.000 0.218 230 D C 0.675 176.978 176.300 0.004 0.000 1.112 230 D CA -0.241 53.787 54.000 0.046 0.000 0.834 230 D CB -0.085 40.733 40.800 0.030 0.000 0.953 230 D HN 0.080 nan 8.370 nan 0.000 0.505 231 K N 0.100 120.502 120.400 0.004 0.000 2.120 231 K HA 0.305 4.624 4.320 -0.001 0.000 0.245 231 K C 0.552 176.961 176.600 -0.319 0.000 1.024 231 K CA 0.122 56.358 56.287 -0.086 0.000 0.906 231 K CB 0.680 33.171 32.500 -0.015 0.000 1.051 231 K HN 0.052 nan 8.250 nan 0.000 0.491 232 T N -1.861 112.437 114.554 -0.426 0.000 3.209 232 T HA 0.168 4.517 4.350 -0.001 0.000 0.295 232 T C -0.781 173.539 174.700 -0.633 0.000 0.977 232 T CA -0.509 61.207 62.100 -0.640 0.000 0.922 232 T CB 0.007 68.712 68.868 -0.272 0.000 1.152 232 T HN 0.595 nan 8.240 nan 0.000 0.527 233 D N 0.680 120.790 120.400 -0.482 0.000 2.686 233 D HA 0.324 4.963 4.640 -0.001 0.000 0.249 233 D C -1.724 174.633 176.300 0.096 0.000 1.260 233 D CA -0.630 53.287 54.000 -0.139 0.000 0.910 233 D CB 1.124 41.876 40.800 -0.079 0.000 1.323 233 D HN 0.127 nan 8.370 nan 0.000 0.561 234 Y N 4.423 124.721 120.300 -0.003 0.000 2.854 234 Y HA 0.347 4.897 4.550 -0.001 0.000 0.330 234 Y C -0.647 175.213 175.900 -0.066 0.000 1.037 234 Y CA -1.305 56.800 58.100 0.008 0.000 1.263 234 Y CB 0.534 38.922 38.460 -0.121 0.000 1.120 234 Y HN 0.222 nan 8.280 nan 0.000 0.532 235 K N 7.231 127.625 120.400 -0.011 0.000 2.095 235 K HA 0.005 4.324 4.320 -0.001 0.000 0.258 235 K C 0.603 177.001 176.600 -0.337 0.000 1.120 235 K CA 0.119 56.278 56.287 -0.213 0.000 1.026 235 K CB -0.827 31.611 32.500 -0.104 0.000 1.256 235 K HN 0.744 nan 8.250 nan 0.000 0.360 236 F N 0.047 119.616 119.950 -0.635 0.000 2.512 236 F HA 0.102 4.628 4.527 -0.001 0.000 0.296 236 F C 0.618 176.277 175.800 -0.235 0.000 1.110 236 F CA -0.518 57.118 58.000 -0.606 0.000 1.446 236 F CB 0.225 38.687 39.000 -0.897 0.000 1.092 236 F HN -0.004 nan 8.300 nan 0.000 0.554 237 V N 1.468 120.959 119.914 -0.705 0.000 2.789 237 V HA 0.405 4.525 4.120 -0.001 0.000 0.311 237 V C -0.691 175.229 176.094 -0.291 0.000 1.073 237 V CA -0.953 61.122 62.300 -0.374 0.000 0.921 237 V CB 1.718 33.323 31.823 -0.364 0.000 1.009 237 V HN 0.202 nan 8.190 nan 0.000 0.426 238 N N 5.543 124.159 118.700 -0.140 0.000 3.115 238 N HA 0.345 5.085 4.740 -0.001 0.000 0.305 238 N C -0.773 174.691 175.510 -0.077 0.000 1.305 238 N CA 0.249 53.238 53.050 -0.101 0.000 1.154 238 N CB -0.834 37.616 38.487 -0.062 0.000 1.454 238 N HN 0.633 nan 8.380 nan 0.000 0.551 239 I N -0.988 119.512 120.570 -0.116 0.000 2.692 239 I HA 0.331 4.500 4.170 -0.001 0.000 0.293 239 I C 0.692 176.750 176.117 -0.097 0.000 1.200 239 I CA -1.553 59.706 61.300 -0.068 0.000 1.036 239 I CB 2.016 39.995 38.000 -0.035 0.000 1.258 239 I HN 0.039 nan 8.210 nan 0.000 0.421 240 G N 4.508 113.278 108.800 -0.050 0.000 2.414 240 G HA2 0.325 4.285 3.960 -0.001 0.000 0.236 240 G HA3 0.325 4.285 3.960 -0.001 0.000 0.236 240 G C 0.158 175.028 174.900 -0.049 0.000 1.293 240 G CA -0.070 45.001 45.100 -0.049 0.000 0.869 240 G HN 0.637 nan 8.290 nan 0.000 0.556 241 L N 1.769 122.959 121.223 -0.055 0.000 3.168 241 L HA 0.211 4.551 4.340 -0.001 0.000 0.277 241 L C 1.388 178.257 176.870 -0.003 0.000 1.245 241 L CA -0.267 54.557 54.840 -0.027 0.000 1.035 241 L CB 0.398 42.430 42.059 -0.045 0.000 1.399 241 L HN 0.498 nan 8.230 nan 0.000 0.580 242 S N 0.438 116.133 115.700 -0.009 0.000 2.563 242 S HA 0.096 4.566 4.470 -0.001 0.000 0.284 242 S C 0.569 175.161 174.600 -0.014 0.000 1.331 242 S CA -0.061 58.138 58.200 -0.002 0.000 1.047 242 S CB 0.471 63.674 63.200 0.004 0.000 0.859 242 S HN 0.249 nan 8.310 nan 0.000 0.514 243 T N 5.947 120.497 114.554 -0.006 0.000 2.884 243 T HA 0.265 4.614 4.350 -0.001 0.000 0.298 243 T C -0.375 174.324 174.700 -0.001 0.000 0.998 243 T CA -0.309 61.775 62.100 -0.026 0.000 1.124 243 T CB 0.365 69.226 68.868 -0.011 0.000 0.931 243 T HN 0.356 nan 8.240 nan 0.000 0.531 244 K N 3.517 123.918 120.400 0.002 0.000 2.559 244 K HA 0.337 4.656 4.320 -0.001 0.000 0.249 244 K C 0.202 176.908 176.600 0.177 0.000 0.958 244 K CA -0.712 55.638 56.287 0.105 0.000 0.901 244 K CB 1.487 34.054 32.500 0.112 0.000 1.124 244 K HN 0.356 nan 8.250 nan 0.000 0.437 245 N N 0.252 119.055 118.700 0.172 0.000 2.333 245 N HA -0.026 4.714 4.740 -0.001 0.000 0.178 245 N C -0.075 175.643 175.510 0.347 0.000 1.018 245 N CA 0.433 53.610 53.050 0.212 0.000 0.882 245 N CB 0.280 38.838 38.487 0.118 0.000 0.984 245 N HN 0.279 nan 8.380 nan 0.000 0.434 246 S N 1.833 117.702 115.700 0.281 0.000 2.499 246 S HA 0.195 4.664 4.470 -0.001 0.000 0.275 246 S C 0.300 175.043 174.600 0.239 0.000 1.257 246 S CA -0.714 57.645 58.200 0.265 0.000 1.050 246 S CB 0.910 64.220 63.200 0.182 0.000 0.937 246 S HN 0.057 nan 8.310 nan 0.000 0.490 247 L N 3.017 124.309 121.223 0.115 0.000 2.558 247 L HA -0.037 4.302 4.340 -0.001 0.000 0.301 247 L C 1.087 177.957 176.870 0.000 0.000 1.267 247 L CA 1.012 55.843 54.840 -0.015 0.000 0.854 247 L CB -0.485 41.513 42.059 -0.101 0.000 1.103 247 L HN 0.635 nan 8.230 nan 0.000 0.522 248 T N 2.228 116.748 114.554 -0.056 0.000 2.779 248 T HA 0.282 4.631 4.350 -0.001 0.000 0.296 248 T C 0.450 175.035 174.700 -0.192 0.000 0.938 248 T CA -0.383 61.579 62.100 -0.230 0.000 1.119 248 T CB 0.010 68.761 68.868 -0.194 0.000 0.891 248 T HN 0.792 nan 8.240 nan 0.000 0.526 249 T N 0.971 115.391 114.554 -0.223 0.000 2.904 249 T HA 0.177 4.526 4.350 -0.001 0.000 0.290 249 T C 1.674 176.272 174.700 -0.169 0.000 1.018 249 T CA -0.701 61.309 62.100 -0.151 0.000 1.075 249 T CB 0.992 69.789 68.868 -0.118 0.000 0.986 249 T HN 0.392 nan 8.240 nan 0.000 0.523 250 T N 1.410 115.869 114.554 -0.158 0.000 2.778 250 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 250 T C 1.358 175.942 174.700 -0.193 0.000 1.050 250 T CA 1.844 63.820 62.100 -0.207 0.000 1.137 250 T CB -0.623 68.124 68.868 -0.201 0.000 0.860 250 T HN 0.717 nan 8.240 nan 0.000 0.468 251 D N 0.678 120.992 120.400 -0.144 0.000 2.097 251 D HA -0.055 4.585 4.640 -0.001 0.000 0.195 251 D C 2.257 178.487 176.300 -0.118 0.000 0.989 251 D CA 1.064 54.993 54.000 -0.118 0.000 0.827 251 D CB -0.148 40.601 40.800 -0.085 0.000 0.966 251 D HN 0.526 nan 8.370 nan 0.000 0.456 252 E N 0.047 120.164 120.200 -0.138 0.000 2.031 252 E HA -0.111 4.239 4.350 -0.001 0.000 0.193 252 E C 2.310 178.839 176.600 -0.118 0.000 0.994 252 E CA 0.582 56.898 56.400 -0.140 0.000 0.800 252 E CB -0.086 29.458 29.700 -0.260 0.000 0.752 252 E HN 0.288 nan 8.360 nan 0.000 0.447 253 I N 1.146 121.628 120.570 -0.148 0.000 2.264 253 I HA -0.328 3.841 4.170 -0.001 0.000 0.248 253 I C 2.728 178.782 176.117 -0.104 0.000 1.111 253 I CA 1.264 62.497 61.300 -0.112 0.000 1.382 253 I CB -0.255 37.642 38.000 -0.171 0.000 1.060 253 I HN 0.189 nan 8.210 nan 0.000 0.418 254 Q N -0.028 119.681 119.800 -0.152 0.000 2.297 254 Q HA -0.184 4.156 4.340 -0.001 0.000 0.204 254 Q C 2.220 178.183 176.000 -0.062 0.000 0.962 254 Q CA 1.494 57.223 55.803 -0.124 0.000 0.879 254 Q CB 0.096 28.745 28.738 -0.148 0.000 0.947 254 Q HN 0.349 nan 8.270 nan 0.000 0.462 255 S N -0.498 115.170 115.700 -0.054 0.000 2.425 255 S HA -0.006 4.463 4.470 -0.001 0.000 0.225 255 S C 1.754 176.349 174.600 -0.009 0.000 1.024 255 S CA 0.234 58.417 58.200 -0.029 0.000 0.951 255 S CB 0.017 63.202 63.200 -0.025 0.000 0.796 255 S HN 0.365 nan 8.310 nan 0.000 0.498 256 I N 2.387 122.956 120.570 -0.000 0.000 2.076 256 I HA -0.171 3.999 4.170 -0.001 0.000 0.237 256 I C 2.261 178.391 176.117 0.021 0.000 1.059 256 I CA 1.445 62.758 61.300 0.021 0.000 1.317 256 I CB -1.625 36.398 38.000 0.039 0.000 1.037 256 I HN 0.324 nan 8.210 nan 0.000 0.398 257 I N 0.651 121.243 120.570 0.037 0.000 2.145 257 I HA -0.350 3.819 4.170 -0.001 0.000 0.244 257 I C 2.685 178.810 176.117 0.012 0.000 1.075 257 I CA 1.502 62.830 61.300 0.046 0.000 1.332 257 I CB -0.429 37.626 38.000 0.091 0.000 1.033 257 I HN 0.200 nan 8.210 nan 0.000 0.410 258 S N 0.736 116.436 115.700 -0.001 0.000 2.359 258 S HA -0.210 4.259 4.470 -0.001 0.000 0.222 258 S C 1.827 176.413 174.600 -0.022 0.000 1.038 258 S CA 1.605 59.797 58.200 -0.014 0.000 1.051 258 S CB -0.469 62.720 63.200 -0.018 0.000 0.944 258 S HN 0.443 nan 8.310 nan 0.000 0.433 259 N N 0.626 119.313 118.700 -0.021 0.000 2.149 259 N HA -0.117 4.623 4.740 -0.001 0.000 0.188 259 N C 2.015 177.481 175.510 -0.073 0.000 1.019 259 N CA 1.741 54.768 53.050 -0.039 0.000 0.857 259 N CB -0.666 37.808 38.487 -0.021 0.000 0.997 259 N HN 0.587 nan 8.380 nan 0.000 0.426 260 T N -0.108 114.417 114.554 -0.049 0.000 2.942 260 T HA 0.048 4.397 4.350 -0.001 0.000 0.265 260 T C 2.176 176.845 174.700 -0.053 0.000 1.062 260 T CA 0.394 62.459 62.100 -0.058 0.000 1.139 260 T CB -0.089 68.769 68.868 -0.017 0.000 0.883 260 T HN 0.085 nan 8.240 nan 0.000 0.468 261 L N 0.510 121.712 121.223 -0.035 0.000 2.083 261 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 261 L C 2.859 179.705 176.870 -0.039 0.000 1.083 261 L CA 1.714 56.534 54.840 -0.032 0.000 0.752 261 L CB -0.408 41.633 42.059 -0.030 0.000 0.899 261 L HN 0.318 nan 8.230 nan 0.000 0.433 262 K N 0.218 120.588 120.400 -0.050 0.000 1.991 262 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 262 K C 2.196 178.752 176.600 -0.074 0.000 1.045 262 K CA 1.236 57.493 56.287 -0.049 0.000 0.937 262 K CB -0.194 32.280 32.500 -0.044 0.000 0.720 262 K HN 0.182 nan 8.250 nan 0.000 0.438 263 A N 1.505 124.230 122.820 -0.159 0.000 1.917 263 A HA -0.209 4.111 4.320 -0.001 0.000 0.219 263 A C 0.896 178.405 177.584 -0.125 0.000 1.182 263 A CA 1.703 53.567 52.037 -0.289 0.000 0.633 263 A CB -0.635 17.907 19.000 -0.763 0.000 0.819 263 A HN 0.644 nan 8.150 nan 0.000 0.448 264 R N -1.361 119.090 120.500 -0.082 0.000 3.079 264 R HA -0.127 4.212 4.340 -0.001 0.000 0.254 264 R C -2.671 173.639 176.300 0.016 0.000 0.900 264 R CA 0.437 56.527 56.100 -0.017 0.000 0.641 264 R CB -1.816 28.487 30.300 0.005 0.000 1.307 264 R HN 0.294 nan 8.270 nan 0.000 0.477 265 P HA 0.020 nan 4.420 nan 0.000 0.271 265 P C -0.253 177.108 177.300 0.102 0.000 1.220 265 P CA -0.528 62.623 63.100 0.084 0.000 0.768 265 P CB 0.611 32.354 31.700 0.072 0.000 0.848 266 L N 5.816 127.116 121.223 0.129 0.000 2.418 266 L HA 0.152 4.491 4.340 -0.001 0.000 0.274 266 L C -0.750 176.210 176.870 0.152 0.000 1.135 266 L CA 0.236 55.153 54.840 0.129 0.000 0.870 266 L CB 0.025 42.163 42.059 0.131 0.000 1.154 266 L HN 0.079 nan 8.230 nan 0.000 0.462 267 V N 6.361 126.367 119.914 0.154 0.000 2.304 267 V HA 0.287 4.407 4.120 -0.001 0.000 0.278 267 V C 0.080 176.327 176.094 0.255 0.000 1.018 267 V CA -0.542 61.863 62.300 0.176 0.000 0.814 267 V CB 0.964 32.914 31.823 0.212 0.000 1.021 267 V HN 0.845 nan 8.190 nan 0.000 0.440 268 Q N 3.701 123.607 119.800 0.178 0.000 2.293 268 Q HA 0.258 4.597 4.340 -0.001 0.000 0.263 268 Q C -0.922 175.164 176.000 0.143 0.000 1.002 268 Q CA -0.322 55.595 55.803 0.190 0.000 0.910 268 Q CB 0.478 29.331 28.738 0.193 0.000 1.185 268 Q HN 0.758 nan 8.270 nan 0.000 0.401 269 H N 3.880 122.961 119.070 0.017 0.000 2.488 269 H HA 0.418 4.974 4.556 -0.001 0.000 0.322 269 H C -0.660 174.685 175.328 0.029 0.000 1.078 269 H CA -0.396 55.661 56.048 0.015 0.000 1.260 269 H CB 0.882 30.640 29.762 -0.007 0.000 1.425 269 H HN 0.542 nan 8.280 nan 0.000 0.471 270 I N 3.305 123.936 120.570 0.101 0.000 2.448 270 I HA 0.305 4.475 4.170 -0.001 0.000 0.281 270 I C -0.208 175.958 176.117 0.081 0.000 1.027 270 I CA -0.165 61.189 61.300 0.090 0.000 1.111 270 I CB 1.343 39.387 38.000 0.073 0.000 1.236 270 I HN 0.491 nan 8.210 nan 0.000 0.452 271 T N 4.076 118.695 114.554 0.108 0.000 2.886 271 T HA 0.320 4.669 4.350 -0.001 0.000 0.330 271 T C -0.612 174.157 174.700 0.116 0.000 1.488 271 T CA -0.685 61.493 62.100 0.130 0.000 1.054 271 T CB 1.368 70.418 68.868 0.303 0.000 1.348 271 T HN 0.642 nan 8.240 nan 0.000 0.489 272 N N 1.294 120.053 118.700 0.098 0.000 2.202 272 N HA 0.296 5.035 4.740 -0.001 0.000 0.218 272 N C 1.645 177.215 175.510 0.101 0.000 1.328 272 N CA 0.306 53.406 53.050 0.082 0.000 0.884 272 N CB 0.331 38.857 38.487 0.065 0.000 1.106 272 N HN 0.716 nan 8.380 nan 0.000 0.439 273 K N 0.181 120.627 120.400 0.076 0.000 2.103 273 K HA -0.043 4.276 4.320 -0.001 0.000 0.204 273 K C 2.060 178.710 176.600 0.084 0.000 1.052 273 K CA 1.717 58.044 56.287 0.067 0.000 0.945 273 K CB -1.398 31.131 32.500 0.047 0.000 0.722 273 K HN 0.531 nan 8.250 nan 0.000 0.443 274 V N -1.669 118.305 119.914 0.100 0.000 2.720 274 V HA -0.235 3.885 4.120 -0.001 0.000 0.256 274 V C 2.202 178.418 176.094 0.203 0.000 1.082 274 V CA 2.230 64.603 62.300 0.122 0.000 1.101 274 V CB -1.020 30.869 31.823 0.109 0.000 0.693 274 V HN 0.781 nan 8.190 nan 0.000 0.479 275 H N -0.718 118.411 119.070 0.098 0.000 2.547 275 H HA 0.055 4.611 4.556 -0.001 0.000 0.272 275 H C 2.189 177.580 175.328 0.105 0.000 0.971 275 H CA 0.644 56.763 56.048 0.119 0.000 1.245 275 H CB 0.322 30.123 29.762 0.065 0.000 1.440 275 H HN 0.474 nan 8.280 nan 0.000 0.540 276 Q N 0.961 120.742 119.800 -0.031 0.000 2.014 276 Q HA -0.205 4.135 4.340 -0.001 0.000 0.207 276 Q C 1.972 177.878 176.000 -0.156 0.000 0.993 276 Q CA 1.857 57.586 55.803 -0.123 0.000 0.850 276 Q CB -0.371 28.347 28.738 -0.033 0.000 0.916 276 Q HN 0.456 nan 8.270 nan 0.000 0.417 277 N N 0.144 118.820 118.700 -0.040 0.000 2.135 277 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 277 N C 1.497 177.045 175.510 0.063 0.000 1.027 277 N CA 0.684 53.729 53.050 -0.008 0.000 0.849 277 N CB -0.329 38.170 38.487 0.021 0.000 1.002 277 N HN 0.091 nan 8.380 nan 0.000 0.425 278 F N 1.238 121.146 119.950 -0.069 0.000 2.065 278 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 278 F C 2.178 177.943 175.800 -0.058 0.000 1.112 278 F CA 1.878 59.870 58.000 -0.014 0.000 1.212 278 F CB -1.160 37.890 39.000 0.083 0.000 0.975 278 F HN 0.120 nan 8.300 nan 0.000 0.476 279 G N -0.737 107.885 108.800 -0.297 0.000 2.432 279 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.219 279 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.219 279 G C 1.818 176.519 174.900 -0.332 0.000 1.135 279 G CA 0.934 45.742 45.100 -0.486 0.000 0.767 279 G HN 0.652 nan 8.290 nan 0.000 0.550 280 A N 1.050 123.670 122.820 -0.333 0.000 1.930 280 A HA -0.019 4.301 4.320 -0.001 0.000 0.217 280 A C 2.147 179.665 177.584 -0.110 0.000 1.175 280 A CA 1.660 53.528 52.037 -0.281 0.000 0.627 280 A CB -0.467 18.402 19.000 -0.218 0.000 0.815 280 A HN 0.478 nan 8.150 nan 0.000 0.443 281 N N -0.392 118.294 118.700 -0.023 0.000 2.216 281 N HA -0.071 4.668 4.740 -0.001 0.000 0.183 281 N C 1.482 177.034 175.510 0.070 0.000 1.017 281 N CA 1.061 54.138 53.050 0.045 0.000 0.861 281 N CB -0.103 38.443 38.487 0.098 0.000 0.986 281 N HN 0.226 nan 8.380 nan 0.000 0.428 282 V N 0.842 120.795 119.914 0.065 0.000 2.407 282 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 282 V C 2.088 178.217 176.094 0.058 0.000 1.055 282 V CA 1.683 64.023 62.300 0.066 0.000 1.049 282 V CB -0.689 31.125 31.823 -0.017 0.000 0.662 282 V HN 0.406 nan 8.190 nan 0.000 0.455 283 T N 1.471 116.042 114.554 0.029 0.000 2.701 283 T HA -0.097 4.252 4.350 -0.001 0.000 0.263 283 T C 1.723 176.452 174.700 0.048 0.000 1.040 283 T CA 1.897 64.024 62.100 0.046 0.000 1.147 283 T CB -0.289 68.592 68.868 0.022 0.000 0.865 283 T HN 0.574 nan 8.240 nan 0.000 0.426 284 L N -0.225 121.021 121.223 0.038 0.000 2.599 284 L HA 0.474 4.813 4.340 -0.001 0.000 0.230 284 L C 2.439 179.373 176.870 0.106 0.000 1.141 284 L CA 0.561 55.435 54.840 0.057 0.000 0.877 284 L CB -0.836 41.247 42.059 0.040 0.000 1.009 284 L HN 0.131 nan 8.230 nan 0.000 0.447 285 A N 1.379 124.271 122.820 0.121 0.000 1.969 285 A HA 0.049 4.369 4.320 -0.001 0.000 0.218 285 A C 2.066 179.716 177.584 0.110 0.000 1.169 285 A CA 1.036 53.188 52.037 0.192 0.000 0.635 285 A CB -0.447 18.654 19.000 0.167 0.000 0.810 285 A HN 0.544 nan 8.150 nan 0.000 0.445 286 L N -0.981 120.283 121.223 0.068 0.000 2.653 286 L HA 0.282 4.622 4.340 -0.001 0.000 0.231 286 L C 1.370 178.251 176.870 0.018 0.000 1.153 286 L CA 0.349 55.209 54.840 0.033 0.000 0.933 286 L CB -0.284 41.800 42.059 0.043 0.000 1.175 286 L HN 0.506 nan 8.230 nan 0.000 0.473 287 G N 0.594 109.410 108.800 0.026 0.000 2.176 287 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.252 287 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.252 287 G C 0.207 175.117 174.900 0.017 0.000 1.024 287 G CA 0.430 45.538 45.100 0.013 0.000 0.755 287 G HN 0.494 nan 8.290 nan 0.000 0.507 288 S N -1.326 114.393 115.700 0.031 0.000 2.810 288 S HA 0.897 5.367 4.470 -0.001 0.000 0.315 288 S C -0.181 174.444 174.600 0.042 0.000 1.138 288 S CA 0.096 58.317 58.200 0.035 0.000 0.889 288 S CB 2.114 65.339 63.200 0.042 0.000 1.236 288 S HN 1.612 nan 8.310 nan 0.000 0.548 289 S N 0.866 116.595 115.700 0.049 0.000 2.502 289 S HA 0.756 5.225 4.470 -0.001 0.000 0.304 289 S C -3.157 171.471 174.600 0.047 0.000 1.097 289 S CA -1.395 56.829 58.200 0.040 0.000 1.045 289 S CB 1.431 64.654 63.200 0.039 0.000 1.019 289 S HN 0.646 nan 8.310 nan 0.000 0.481 290 P HA 0.603 nan 4.420 nan 0.000 0.290 290 P C -1.085 176.209 177.300 -0.009 0.000 1.283 290 P CA -0.784 62.302 63.100 -0.023 0.000 0.869 290 P CB 1.115 32.689 31.700 -0.209 0.000 1.100 291 I N 3.163 123.758 120.570 0.042 0.000 2.499 291 I HA 0.296 4.466 4.170 -0.001 0.000 0.288 291 I C 0.539 176.689 176.117 0.055 0.000 1.048 291 I CA -0.888 60.438 61.300 0.042 0.000 1.062 291 I CB 2.343 40.389 38.000 0.077 0.000 1.238 291 I HN 0.127 nan 8.210 nan 0.000 0.426 292 M N 4.721 124.331 119.600 0.018 0.000 3.494 292 M HA 0.200 4.679 4.480 -0.001 0.000 0.213 292 M C 0.145 176.477 176.300 0.052 0.000 1.255 292 M CA 0.030 55.352 55.300 0.038 0.000 1.360 292 M CB -0.126 32.469 32.600 -0.009 0.000 1.138 292 M HN 0.444 nan 8.290 nan 0.000 0.615 293 S N 0.939 116.684 115.700 0.074 0.000 2.457 293 S HA 0.333 4.803 4.470 -0.001 0.000 0.289 293 S C 0.245 174.892 174.600 0.078 0.000 1.163 293 S CA -0.268 57.973 58.200 0.069 0.000 1.078 293 S CB 1.209 64.452 63.200 0.072 0.000 0.987 293 S HN 0.629 nan 8.310 nan 0.000 0.482 294 E N 3.750 123.989 120.200 0.065 0.000 2.736 294 E HA 0.331 4.681 4.350 -0.001 0.000 0.208 294 E C -1.117 175.518 176.600 0.058 0.000 0.996 294 E CA -0.026 56.414 56.400 0.067 0.000 1.104 294 E CB 0.295 30.031 29.700 0.060 0.000 1.111 294 E HN 0.657 nan 8.360 nan 0.000 0.455 295 I N 1.427 122.031 120.570 0.056 0.000 2.359 295 I HA 0.092 4.262 4.170 -0.001 0.000 0.284 295 I C 1.261 177.404 176.117 0.043 0.000 1.018 295 I CA -0.262 61.064 61.300 0.044 0.000 1.173 295 I CB 1.490 39.512 38.000 0.036 0.000 1.326 295 I HN 0.041 nan 8.210 nan 0.000 0.462 296 Q N 2.760 122.582 119.800 0.037 0.000 2.082 296 Q HA -0.264 4.075 4.340 -0.001 0.000 0.211 296 Q C 2.084 178.096 176.000 0.019 0.000 1.002 296 Q CA 2.485 58.305 55.803 0.029 0.000 0.868 296 Q CB -0.163 28.585 28.738 0.017 0.000 0.931 296 Q HN 0.888 nan 8.270 nan 0.000 0.414 297 S N 0.210 115.919 115.700 0.014 0.000 2.442 297 S HA -0.163 4.306 4.470 -0.001 0.000 0.236 297 S C 1.568 176.173 174.600 0.007 0.000 1.007 297 S CA 1.141 59.345 58.200 0.006 0.000 0.965 297 S CB -0.110 63.093 63.200 0.005 0.000 0.773 297 S HN 0.336 nan 8.310 nan 0.000 0.504 298 E N 0.657 120.867 120.200 0.017 0.000 2.190 298 E HA 0.019 4.369 4.350 -0.001 0.000 0.191 298 E C 1.924 178.534 176.600 0.017 0.000 0.978 298 E CA 0.541 56.952 56.400 0.019 0.000 0.839 298 E CB -0.068 29.650 29.700 0.031 0.000 0.787 298 E HN 0.408 nan 8.360 nan 0.000 0.473 299 V N 2.081 122.013 119.914 0.030 0.000 2.317 299 V HA -0.328 3.792 4.120 -0.001 0.000 0.251 299 V C 1.983 178.055 176.094 -0.036 0.000 1.065 299 V CA 1.874 64.198 62.300 0.040 0.000 1.049 299 V CB -0.689 31.177 31.823 0.071 0.000 0.651 299 V HN 0.255 nan 8.190 nan 0.000 0.450 300 N N 0.819 119.493 118.700 -0.043 0.000 2.084 300 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 300 N C 1.504 176.961 175.510 -0.089 0.000 1.030 300 N CA 1.774 54.777 53.050 -0.079 0.000 0.849 300 N CB -0.421 38.033 38.487 -0.055 0.000 1.012 300 N HN 0.692 nan 8.380 nan 0.000 0.423 301 D N -0.151 120.217 120.400 -0.053 0.000 2.234 301 D HA -0.082 4.558 4.640 -0.001 0.000 0.205 301 D C 1.960 178.234 176.300 -0.044 0.000 0.962 301 D CA 0.129 54.102 54.000 -0.044 0.000 0.855 301 D CB -0.466 40.320 40.800 -0.023 0.000 0.951 301 D HN 0.126 nan 8.370 nan 0.000 0.500 302 L N 1.442 122.644 121.223 -0.035 0.000 2.017 302 L HA -0.036 4.304 4.340 -0.001 0.000 0.208 302 L C 2.347 179.178 176.870 -0.065 0.000 1.073 302 L CA 1.523 56.359 54.840 -0.007 0.000 0.745 302 L CB -0.858 41.230 42.059 0.049 0.000 0.894 302 L HN 0.069 nan 8.230 nan 0.000 0.432 303 A N -1.610 121.066 122.820 -0.239 0.000 2.206 303 A HA 0.186 4.505 4.320 -0.001 0.000 0.211 303 A C 2.264 179.692 177.584 -0.261 0.000 1.158 303 A CA 1.000 52.737 52.037 -0.500 0.000 0.761 303 A CB -0.653 17.688 19.000 -1.097 0.000 0.801 303 A HN 0.405 nan 8.150 nan 0.000 0.473 304 A N -0.102 122.627 122.820 -0.152 0.000 2.016 304 A HA 0.252 4.572 4.320 -0.001 0.000 0.217 304 A C 0.984 178.531 177.584 -0.062 0.000 1.162 304 A CA -0.001 51.977 52.037 -0.098 0.000 0.662 304 A CB -0.349 18.607 19.000 -0.073 0.000 0.812 304 A HN 0.452 nan 8.150 nan 0.000 0.450 305 I N 1.543 122.090 120.570 -0.038 0.000 2.752 305 I HA 0.013 4.182 4.170 -0.001 0.000 0.289 305 I C -2.173 173.945 176.117 0.001 0.000 1.197 305 I CA -1.376 59.922 61.300 -0.002 0.000 1.432 305 I CB 0.430 38.449 38.000 0.030 0.000 1.359 305 I HN 0.075 nan 8.210 nan 0.000 0.571 306 P HA -0.028 nan 4.420 nan 0.000 0.261 306 P C -0.317 177.000 177.300 0.028 0.000 1.183 306 P CA 0.672 63.732 63.100 -0.067 0.000 0.761 306 P CB 0.124 31.806 31.700 -0.030 0.000 0.785 307 H N -0.443 118.655 119.070 0.047 0.000 3.237 307 H HA -0.187 4.368 4.556 -0.001 0.000 0.231 307 H C 0.589 175.975 175.328 0.096 0.000 1.148 307 H CA 0.372 56.458 56.048 0.063 0.000 1.155 307 H CB -1.868 27.925 29.762 0.050 0.000 1.210 307 H HN 0.598 nan 8.280 nan 0.000 0.317 308 A N 0.949 123.880 122.820 0.185 0.000 2.555 308 A HA 0.419 4.738 4.320 -0.001 0.000 0.233 308 A C 0.724 178.506 177.584 0.330 0.000 1.060 308 A CA 1.367 53.555 52.037 0.252 0.000 0.759 308 A CB 0.363 19.496 19.000 0.222 0.000 0.995 308 A HN 0.344 nan 8.150 nan 0.000 0.506 309 T N 1.196 115.932 114.554 0.302 0.000 2.982 309 T HA 0.481 4.831 4.350 -0.001 0.000 0.321 309 T C -1.288 173.324 174.700 -0.147 0.000 1.229 309 T CA -0.365 61.798 62.100 0.106 0.000 1.044 309 T CB 1.229 70.144 68.868 0.080 0.000 1.184 309 T HN 0.840 nan 8.240 nan 0.000 0.477 310 L N 3.415 124.379 121.223 -0.432 0.000 2.349 310 L HA 0.687 5.027 4.340 -0.001 0.000 0.278 310 L C -1.260 175.440 176.870 -0.282 0.000 0.996 310 L CA -0.745 53.776 54.840 -0.532 0.000 0.825 310 L CB 1.182 42.600 42.059 -1.068 0.000 1.243 310 L HN 0.589 nan 8.230 nan 0.000 0.412 311 L N 6.670 127.731 121.223 -0.271 0.000 2.272 311 L HA 0.466 4.805 4.340 -0.001 0.000 0.289 311 L C -1.450 175.308 176.870 -0.188 0.000 1.032 311 L CA -0.493 54.186 54.840 -0.269 0.000 0.810 311 L CB 1.514 43.290 42.059 -0.472 0.000 1.205 311 L HN 0.736 nan 8.230 nan 0.000 0.422 312 L N 5.654 126.792 121.223 -0.143 0.000 2.324 312 L HA 0.400 4.739 4.340 -0.001 0.000 0.274 312 L C -0.771 175.996 176.870 -0.171 0.000 1.012 312 L CA -0.414 54.383 54.840 -0.073 0.000 0.859 312 L CB 1.307 43.401 42.059 0.057 0.000 1.224 312 L HN 0.659 nan 8.230 nan 0.000 0.429 313 N N 1.582 120.203 118.700 -0.132 0.000 2.456 313 N HA 0.365 5.105 4.740 -0.001 0.000 0.288 313 N C -0.532 174.908 175.510 -0.118 0.000 1.059 313 N CA -0.128 52.815 53.050 -0.179 0.000 0.946 313 N CB 1.667 40.086 38.487 -0.113 0.000 1.150 313 N HN 0.389 nan 8.380 nan 0.000 0.479 314 T N 0.491 114.938 114.554 -0.179 0.000 2.899 314 T HA 0.503 4.852 4.350 -0.001 0.000 0.284 314 T C 1.247 175.927 174.700 -0.033 0.000 1.004 314 T CA 0.624 62.673 62.100 -0.084 0.000 1.043 314 T CB 1.037 69.828 68.868 -0.128 0.000 1.013 314 T HN 0.714 nan 8.240 nan 0.000 0.518 315 G N 1.809 110.614 108.800 0.009 0.000 2.527 315 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 315 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 315 G C 0.605 175.523 174.900 0.030 0.000 1.177 315 G CA 0.343 45.455 45.100 0.019 0.000 0.695 315 G HN 1.247 nan 8.290 nan 0.000 0.517 316 S N 0.390 116.108 115.700 0.031 0.000 3.551 316 S HA 0.012 4.482 4.470 -0.001 0.000 0.425 316 S C 1.923 176.552 174.600 0.050 0.000 1.149 316 S CA 1.248 59.476 58.200 0.046 0.000 0.912 316 S CB 0.872 64.103 63.200 0.052 0.000 0.641 316 S HN 2.009 nan 8.310 nan 0.000 0.481 317 V N 5.947 125.890 119.914 0.048 0.000 2.439 317 V HA -0.035 4.085 4.120 -0.001 0.000 0.253 317 V C 1.497 177.622 176.094 0.051 0.000 1.074 317 V CA 2.266 64.594 62.300 0.046 0.000 1.076 317 V CB -1.574 30.274 31.823 0.041 0.000 0.664 317 V HN 1.320 nan 8.190 nan 0.000 0.461 318 A N 1.556 124.411 122.820 0.058 0.000 2.609 318 A HA 0.225 4.545 4.320 -0.001 0.000 0.232 318 A C -1.925 175.702 177.584 0.071 0.000 1.041 318 A CA -0.044 52.032 52.037 0.065 0.000 0.753 318 A CB -0.841 18.205 19.000 0.075 0.000 0.966 318 A HN 0.602 nan 8.150 nan 0.000 0.510 319 P HA 0.226 nan 4.420 nan 0.000 0.276 319 P C -2.060 175.296 177.300 0.093 0.000 1.235 319 P CA -1.384 61.757 63.100 0.070 0.000 0.772 319 P CB 0.270 32.002 31.700 0.054 0.000 0.871 320 P HA -0.226 nan 4.420 nan 0.000 0.218 320 P C 1.155 178.542 177.300 0.145 0.000 1.146 320 P CA 1.452 64.661 63.100 0.181 0.000 0.820 320 P CB 0.099 31.919 31.700 0.200 0.000 0.778 321 E N -0.768 119.476 120.200 0.074 0.000 2.038 321 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 321 E C 1.938 178.541 176.600 0.005 0.000 1.000 321 E CA 1.767 58.174 56.400 0.012 0.000 0.803 321 E CB -0.935 28.771 29.700 0.009 0.000 0.750 321 E HN 0.344 nan 8.360 nan 0.000 0.448 322 M N -0.169 119.454 119.600 0.039 0.000 2.159 322 M HA -0.079 4.401 4.480 -0.001 0.000 0.263 322 M C 1.762 178.105 176.300 0.073 0.000 1.063 322 M CA 1.656 56.984 55.300 0.047 0.000 1.110 322 M CB -0.385 32.250 32.600 0.057 0.000 1.374 322 M HN 0.028 nan 8.290 nan 0.000 0.411 323 L N 0.234 121.524 121.223 0.112 0.000 2.012 323 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 323 L C 2.830 179.805 176.870 0.176 0.000 1.073 323 L CA 2.002 56.946 54.840 0.174 0.000 0.748 323 L CB -1.063 41.135 42.059 0.232 0.000 0.891 323 L HN 0.496 nan 8.230 nan 0.000 0.431 324 K N 0.441 120.876 120.400 0.058 0.000 2.057 324 K HA -0.192 4.127 4.320 -0.001 0.000 0.207 324 K C 2.153 178.681 176.600 -0.120 0.000 1.049 324 K CA 1.417 57.555 56.287 -0.248 0.000 0.931 324 K CB -0.084 31.880 32.500 -0.893 0.000 0.714 324 K HN 0.265 nan 8.250 nan 0.000 0.440 325 A N 0.911 123.689 122.820 -0.068 0.000 1.933 325 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 325 A C 2.272 179.881 177.584 0.043 0.000 1.175 325 A CA 1.832 53.851 52.037 -0.030 0.000 0.628 325 A CB -0.700 18.288 19.000 -0.019 0.000 0.814 325 A HN 0.499 nan 8.150 nan 0.000 0.444 326 A N 0.182 123.064 122.820 0.104 0.000 1.841 326 A HA -0.043 4.277 4.320 -0.001 0.000 0.214 326 A C 2.091 179.834 177.584 0.266 0.000 1.195 326 A CA 1.374 53.533 52.037 0.203 0.000 0.611 326 A CB -0.715 18.413 19.000 0.212 0.000 0.835 326 A HN 0.454 nan 8.150 nan 0.000 0.443 327 I N -0.526 120.178 120.570 0.223 0.000 2.113 327 I HA -0.364 3.806 4.170 -0.001 0.000 0.242 327 I C 2.737 178.953 176.117 0.165 0.000 1.057 327 I CA 2.254 63.689 61.300 0.225 0.000 1.314 327 I CB -0.326 37.815 38.000 0.235 0.000 1.022 327 I HN 0.423 nan 8.210 nan 0.000 0.408 328 R N 1.511 122.063 120.500 0.087 0.000 2.115 328 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 328 R C 2.141 178.468 176.300 0.046 0.000 1.111 328 R CA 1.593 57.712 56.100 0.033 0.000 0.976 328 R CB -0.446 29.832 30.300 -0.036 0.000 0.870 328 R HN 0.348 nan 8.270 nan 0.000 0.445 329 A N -0.632 122.226 122.820 0.064 0.000 1.969 329 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 329 A C 1.724 179.273 177.584 -0.060 0.000 1.169 329 A CA 1.135 53.166 52.037 -0.011 0.000 0.635 329 A CB -0.618 18.364 19.000 -0.030 0.000 0.810 329 A HN 0.492 nan 8.150 nan 0.000 0.445 330 Y N -0.247 120.080 120.300 0.044 0.000 2.314 330 Y HA -0.035 4.515 4.550 -0.001 0.000 0.294 330 Y C 2.335 178.269 175.900 0.055 0.000 1.119 330 Y CA 1.413 59.547 58.100 0.057 0.000 1.179 330 Y CB -0.358 38.153 38.460 0.085 0.000 1.025 330 Y HN 0.387 nan 8.280 nan 0.000 0.541 331 N N -0.096 118.720 118.700 0.193 0.000 2.188 331 N HA -0.183 4.556 4.740 -0.001 0.000 0.184 331 N C 1.010 176.573 175.510 0.088 0.000 1.018 331 N CA 1.016 54.145 53.050 0.133 0.000 0.858 331 N CB -0.079 38.465 38.487 0.095 0.000 0.989 331 N HN 0.232 nan 8.380 nan 0.000 0.426 332 D N 0.062 120.492 120.400 0.049 0.000 2.265 332 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 332 D C 1.228 177.530 176.300 0.003 0.000 0.977 332 D CA 0.818 54.827 54.000 0.015 0.000 0.871 332 D CB 0.213 41.004 40.800 -0.015 0.000 0.925 332 D HN 0.101 nan 8.370 nan 0.000 0.485 333 V N -0.486 119.427 119.914 -0.001 0.000 3.477 333 V HA 0.088 4.207 4.120 -0.001 0.000 0.297 333 V C 0.464 176.559 176.094 0.002 0.000 1.433 333 V CA -0.210 62.075 62.300 -0.024 0.000 1.052 333 V CB 0.045 31.820 31.823 -0.081 0.000 0.895 333 V HN 0.151 nan 8.190 nan 0.000 0.438 334 K N 0.473 120.896 120.400 0.039 0.000 3.192 334 K HA -0.162 4.157 4.320 -0.001 0.000 0.278 334 K C 0.031 176.662 176.600 0.052 0.000 1.164 334 K CA 0.337 56.645 56.287 0.034 0.000 0.816 334 K CB -0.736 31.754 32.500 -0.017 0.000 1.256 334 K HN 0.342 nan 8.250 nan 0.000 0.497 335 R N 0.281 120.859 120.500 0.131 0.000 2.428 335 R HA 0.324 4.663 4.340 -0.001 0.000 0.294 335 R C -2.466 173.981 176.300 0.244 0.000 1.000 335 R CA -2.199 54.024 56.100 0.204 0.000 0.960 335 R CB 0.603 31.101 30.300 0.329 0.000 1.076 335 R HN -0.095 nan 8.270 nan 0.000 0.475 336 P HA 0.190 nan 4.420 nan 0.000 0.271 336 P C -0.423 176.951 177.300 0.122 0.000 1.218 336 P CA 0.135 63.336 63.100 0.167 0.000 0.780 336 P CB 0.517 32.292 31.700 0.125 0.000 0.901 337 I N 1.259 121.931 120.570 0.170 0.000 2.498 337 I HA 0.342 4.512 4.170 -0.001 0.000 0.290 337 I C -0.651 175.554 176.117 0.146 0.000 1.032 337 I CA -1.171 60.207 61.300 0.130 0.000 1.073 337 I CB 2.306 40.495 38.000 0.314 0.000 1.251 337 I HN -0.069 nan 8.210 nan 0.000 0.426 338 V N 5.962 125.887 119.914 0.019 0.000 2.384 338 V HA 0.350 4.469 4.120 -0.001 0.000 0.287 338 V C -0.754 175.284 176.094 -0.094 0.000 1.020 338 V CA -0.545 61.742 62.300 -0.020 0.000 0.850 338 V CB 1.577 33.362 31.823 -0.063 0.000 0.987 338 V HN 0.460 nan 8.190 nan 0.000 0.436 339 F N 4.439 124.175 119.950 -0.356 0.000 2.426 339 F HA 0.616 5.142 4.527 -0.001 0.000 0.348 339 F C -0.251 175.336 175.800 -0.355 0.000 1.124 339 F CA -0.804 56.871 58.000 -0.542 0.000 1.008 339 F CB 1.422 39.729 39.000 -1.154 0.000 1.139 339 F HN 0.498 nan 8.300 nan 0.000 0.452 340 D N 8.576 128.448 120.400 -0.879 0.000 2.446 340 D HA 0.296 4.935 4.640 -0.001 0.000 0.251 340 D C -2.804 172.988 176.300 -0.846 0.000 1.137 340 D CA -2.387 51.208 54.000 -0.675 0.000 0.890 340 D CB 1.613 42.162 40.800 -0.419 0.000 1.071 340 D HN 0.192 nan 8.370 nan 0.000 0.528 341 P HA 0.058 nan 4.420 nan 0.000 0.260 341 P C 0.243 177.563 177.300 0.034 0.000 1.651 341 P CA -0.376 62.432 63.100 -0.486 0.000 1.139 341 P CB 0.387 31.815 31.700 -0.454 0.000 1.756 342 V N 3.254 123.117 119.914 -0.084 0.000 2.975 342 V HA -0.066 4.054 4.120 -0.001 0.000 0.300 342 V C 2.205 178.308 176.094 0.015 0.000 1.186 342 V CA 1.099 63.376 62.300 -0.039 0.000 1.311 342 V CB -0.763 31.027 31.823 -0.055 0.000 0.917 342 V HN 0.768 nan 8.190 nan 0.000 0.512 343 G N 3.710 112.461 108.800 -0.082 0.000 3.052 343 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.292 343 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.292 343 G C 0.731 175.503 174.900 -0.213 0.000 0.710 343 G CA 1.361 46.352 45.100 -0.182 0.000 0.678 343 G HN 1.226 nan 8.290 nan 0.000 0.651 344 Y N 0.193 120.461 120.300 -0.053 0.000 2.062 344 Y HA -0.314 4.235 4.550 -0.001 0.000 0.273 344 Y C 2.331 178.223 175.900 -0.013 0.000 1.206 344 Y CA 1.227 59.307 58.100 -0.032 0.000 1.125 344 Y CB -1.243 37.199 38.460 -0.031 0.000 0.951 344 Y HN 0.393 nan 8.280 nan 0.000 0.501 345 S N 0.573 115.837 115.700 -0.727 0.000 3.188 345 S HA 0.450 4.920 4.470 -0.001 0.000 0.257 345 S C 1.010 175.490 174.600 -0.200 0.000 1.163 345 S CA -0.029 57.963 58.200 -0.347 0.000 1.259 345 S CB -0.592 62.312 63.200 -0.493 0.000 0.995 345 S HN 0.747 nan 8.310 nan 0.000 0.474 346 A N 0.943 123.692 122.820 -0.117 0.000 2.074 346 A HA 0.432 4.751 4.320 -0.001 0.000 0.200 346 A C 1.059 178.626 177.584 -0.028 0.000 1.335 346 A CA 0.587 52.579 52.037 -0.074 0.000 0.922 346 A CB 0.295 19.250 19.000 -0.075 0.000 0.972 346 A HN 0.762 nan 8.150 nan 0.000 0.475 347 T N -3.887 110.665 114.554 -0.003 0.000 2.912 347 T HA 0.428 4.777 4.350 -0.001 0.000 0.299 347 T C 0.329 175.048 174.700 0.031 0.000 1.052 347 T CA -0.304 61.804 62.100 0.012 0.000 0.996 347 T CB 1.923 70.799 68.868 0.014 0.000 1.070 347 T HN -0.002 nan 8.240 nan 0.000 0.465 348 E N 1.788 122.004 120.200 0.028 0.000 2.147 348 E HA -0.183 4.167 4.350 -0.001 0.000 0.199 348 E C 1.805 178.431 176.600 0.043 0.000 1.005 348 E CA 2.311 58.732 56.400 0.036 0.000 0.810 348 E CB -0.648 29.068 29.700 0.026 0.000 0.736 348 E HN 0.886 nan 8.360 nan 0.000 0.460 349 T N 0.642 115.219 114.554 0.038 0.000 2.684 349 T HA -0.147 4.202 4.350 -0.001 0.000 0.267 349 T C 1.961 176.693 174.700 0.054 0.000 1.036 349 T CA 1.497 63.621 62.100 0.041 0.000 1.148 349 T CB -0.228 68.661 68.868 0.034 0.000 0.863 349 T HN 0.240 nan 8.240 nan 0.000 0.436 350 R N 0.372 120.912 120.500 0.066 0.000 2.115 350 R HA 0.129 4.469 4.340 -0.001 0.000 0.226 350 R C 2.468 178.850 176.300 0.136 0.000 1.100 350 R CA 0.631 56.789 56.100 0.097 0.000 0.980 350 R CB -0.623 29.742 30.300 0.108 0.000 0.875 350 R HN 0.257 nan 8.270 nan 0.000 0.445 351 L N 1.066 122.374 121.223 0.142 0.000 1.989 351 L HA -0.202 4.137 4.340 -0.001 0.000 0.211 351 L C 2.064 178.979 176.870 0.075 0.000 1.071 351 L CA 1.617 56.551 54.840 0.157 0.000 0.749 351 L CB -0.506 41.630 42.059 0.129 0.000 0.890 351 L HN 0.095 nan 8.230 nan 0.000 0.431 352 L N -0.683 120.572 121.223 0.053 0.000 1.956 352 L HA -0.262 4.077 4.340 -0.001 0.000 0.216 352 L C 2.598 179.471 176.870 0.004 0.000 1.073 352 L CA 2.282 57.137 54.840 0.025 0.000 0.762 352 L CB -1.598 40.479 42.059 0.030 0.000 0.889 352 L HN 0.485 nan 8.230 nan 0.000 0.433 353 L N 0.232 121.468 121.223 0.022 0.000 2.042 353 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 353 L C 2.247 179.106 176.870 -0.018 0.000 1.076 353 L CA 1.843 56.692 54.840 0.015 0.000 0.749 353 L CB -0.861 41.226 42.059 0.047 0.000 0.893 353 L HN 0.360 nan 8.230 nan 0.000 0.432 354 N N 0.022 118.717 118.700 -0.008 0.000 2.188 354 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 354 N C 1.618 177.041 175.510 -0.145 0.000 1.018 354 N CA 1.676 54.706 53.050 -0.033 0.000 0.858 354 N CB -0.553 37.854 38.487 -0.134 0.000 0.989 354 N HN 0.604 nan 8.380 nan 0.000 0.426 355 N N 0.934 119.559 118.700 -0.125 0.000 2.166 355 N HA -0.144 4.596 4.740 -0.001 0.000 0.186 355 N C 1.784 177.175 175.510 -0.198 0.000 1.019 355 N CA 0.784 53.757 53.050 -0.128 0.000 0.856 355 N CB 0.054 38.506 38.487 -0.058 0.000 0.993 355 N HN 0.288 nan 8.380 nan 0.000 0.426 356 K N 1.513 121.774 120.400 -0.231 0.000 2.031 356 K HA -0.052 4.268 4.320 -0.001 0.000 0.205 356 K C 2.013 178.094 176.600 -0.865 0.000 1.049 356 K CA 0.685 56.728 56.287 -0.406 0.000 0.939 356 K CB -0.034 32.312 32.500 -0.257 0.000 0.717 356 K HN 0.099 nan 8.250 nan 0.000 0.438 357 L N 1.136 121.988 121.223 -0.618 0.000 2.043 357 L HA -0.222 4.117 4.340 -0.001 0.000 0.212 357 L C 2.360 178.965 176.870 -0.443 0.000 1.075 357 L CA 1.160 55.666 54.840 -0.557 0.000 0.752 357 L CB -0.441 41.530 42.059 -0.148 0.000 0.891 357 L HN 0.262 nan 8.230 nan 0.000 0.432 358 L N -0.280 120.715 121.223 -0.380 0.000 2.456 358 L HA -0.135 4.205 4.340 -0.001 0.000 0.224 358 L C 2.418 179.186 176.870 -0.170 0.000 1.148 358 L CA 1.362 56.056 54.840 -0.244 0.000 0.825 358 L CB -0.591 41.302 42.059 -0.277 0.000 0.937 358 L HN 0.463 nan 8.230 nan 0.000 0.450 359 T N -4.996 109.418 114.554 -0.233 0.000 3.107 359 T HA 0.033 4.382 4.350 -0.001 0.000 0.249 359 T C 1.326 176.176 174.700 0.249 0.000 1.096 359 T CA 0.136 62.230 62.100 -0.009 0.000 1.012 359 T CB -0.303 68.552 68.868 -0.021 0.000 0.977 359 T HN 0.248 nan 8.240 nan 0.000 0.527 360 F N 1.426 121.378 119.950 0.003 0.000 2.754 360 F HA 0.463 4.989 4.527 -0.001 0.000 0.297 360 F C 1.649 177.366 175.800 -0.138 0.000 1.122 360 F CA -0.388 57.593 58.000 -0.030 0.000 1.400 360 F CB 0.523 39.521 39.000 -0.004 0.000 1.117 360 F HN 0.500 nan 8.300 nan 0.000 0.587 361 G N -0.548 108.178 108.800 -0.124 0.000 2.430 361 G HA2 0.208 4.167 3.960 -0.001 0.000 0.300 361 G HA3 0.208 4.167 3.960 -0.001 0.000 0.300 361 G C -2.028 172.526 174.900 -0.577 0.000 1.330 361 G CA -0.637 44.293 45.100 -0.282 0.000 0.813 361 G HN -0.260 nan 8.290 nan 0.000 0.487 362 Q N 0.053 119.577 119.800 -0.460 0.000 2.290 362 Q HA 0.537 4.877 4.340 -0.001 0.000 0.259 362 Q C -1.211 174.471 176.000 -0.530 0.000 0.941 362 Q CA -0.312 55.180 55.803 -0.518 0.000 0.912 362 Q CB 1.375 29.855 28.738 -0.430 0.000 1.244 362 Q HN 0.371 nan 8.270 nan 0.000 0.441 363 F N 0.408 120.255 119.950 -0.171 0.000 2.404 363 F HA 0.209 4.735 4.527 -0.001 0.000 0.339 363 F C 1.665 177.475 175.800 0.018 0.000 1.105 363 F CA -0.474 57.491 58.000 -0.059 0.000 1.087 363 F CB 1.488 40.444 39.000 -0.073 0.000 1.143 363 F HN 0.479 nan 8.300 nan 0.000 0.491 364 S N 0.748 116.676 115.700 0.380 0.000 2.371 364 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 364 S C 0.224 175.003 174.600 0.297 0.000 1.029 364 S CA 0.526 58.975 58.200 0.415 0.000 0.978 364 S CB 0.065 63.460 63.200 0.326 0.000 0.833 364 S HN 0.701 nan 8.310 nan 0.000 0.466 365 C N 1.101 120.541 119.300 0.233 0.000 2.686 365 C HA 0.703 5.162 4.460 -0.001 0.000 0.318 365 C C -1.440 173.623 174.990 0.121 0.000 1.160 365 C CA -1.207 57.914 59.018 0.172 0.000 1.396 365 C CB 0.150 27.966 27.740 0.126 0.000 1.924 365 C HN 0.430 nan 8.230 nan 0.000 0.471 366 I N 5.317 125.955 120.570 0.112 0.000 2.389 366 I HA 0.461 4.631 4.170 -0.001 0.000 0.288 366 I C -0.345 175.793 176.117 0.034 0.000 0.999 366 I CA -0.302 61.036 61.300 0.062 0.000 1.129 366 I CB 1.465 39.515 38.000 0.084 0.000 1.288 366 I HN 0.610 nan 8.210 nan 0.000 0.444 367 K N 5.228 125.601 120.400 -0.044 0.000 2.345 367 K HA 0.817 5.137 4.320 -0.001 0.000 0.255 367 K C -0.860 175.701 176.600 -0.065 0.000 0.934 367 K CA -0.395 55.864 56.287 -0.045 0.000 0.801 367 K CB 2.349 34.792 32.500 -0.095 0.000 1.137 367 K HN 0.860 nan 8.250 nan 0.000 0.424 368 G N 2.133 110.927 108.800 -0.008 0.000 2.646 368 G HA2 0.180 4.140 3.960 -0.001 0.000 0.291 368 G HA3 0.180 4.140 3.960 -0.001 0.000 0.291 368 G C -1.153 173.759 174.900 0.019 0.000 1.445 368 G CA -0.891 44.208 45.100 -0.001 0.000 0.814 368 G HN 0.735 nan 8.290 nan 0.000 0.495 369 N N -1.110 117.590 118.700 0.001 0.000 2.332 369 N HA 0.246 4.985 4.740 -0.001 0.000 0.282 369 N C 1.768 177.299 175.510 0.036 0.000 1.288 369 N CA 0.467 53.525 53.050 0.014 0.000 0.949 369 N CB 0.082 38.562 38.487 -0.011 0.000 1.108 369 N HN 0.487 nan 8.380 nan 0.000 0.542 370 S N -0.952 114.773 115.700 0.042 0.000 2.345 370 S HA -0.145 4.324 4.470 -0.001 0.000 0.220 370 S C 1.944 176.553 174.600 0.016 0.000 1.031 370 S CA 1.146 59.379 58.200 0.055 0.000 0.996 370 S CB -1.105 62.134 63.200 0.064 0.000 0.882 370 S HN 0.551 nan 8.310 nan 0.000 0.445 371 S N 2.285 117.971 115.700 -0.023 0.000 2.368 371 S HA -0.220 4.250 4.470 -0.001 0.000 0.226 371 S C 2.015 176.542 174.600 -0.122 0.000 1.044 371 S CA 1.909 60.066 58.200 -0.072 0.000 1.062 371 S CB -0.533 62.605 63.200 -0.103 0.000 0.931 371 S HN 0.687 nan 8.310 nan 0.000 0.440 372 E N 0.478 120.591 120.200 -0.145 0.000 2.047 372 E HA -0.057 4.293 4.350 -0.001 0.000 0.191 372 E C 2.066 178.720 176.600 0.090 0.000 0.987 372 E CA 0.946 57.225 56.400 -0.201 0.000 0.799 372 E CB -0.167 29.500 29.700 -0.056 0.000 0.752 372 E HN 0.330 nan 8.360 nan 0.000 0.449 373 I N 0.950 121.582 120.570 0.104 0.000 2.361 373 I HA -0.232 3.938 4.170 -0.001 0.000 0.251 373 I C 2.236 178.427 176.117 0.123 0.000 1.133 373 I CA 1.298 62.682 61.300 0.141 0.000 1.413 373 I CB -0.590 37.485 38.000 0.125 0.000 1.073 373 I HN 0.194 nan 8.210 nan 0.000 0.424 374 L N 0.056 121.323 121.223 0.074 0.000 2.217 374 L HA -0.064 4.276 4.340 -0.001 0.000 0.211 374 L C 2.578 179.494 176.870 0.076 0.000 1.107 374 L CA 1.061 55.937 54.840 0.059 0.000 0.783 374 L CB -0.759 41.317 42.059 0.028 0.000 0.919 374 L HN 0.238 nan 8.230 nan 0.000 0.442 375 G N -0.010 108.838 108.800 0.080 0.000 2.434 375 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.214 375 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.214 375 G C 1.570 176.620 174.900 0.250 0.000 1.202 375 G CA 0.352 45.531 45.100 0.131 0.000 0.788 375 G HN 0.202 nan 8.290 nan 0.000 0.539 376 L N 0.891 122.327 121.223 0.354 0.000 2.191 376 L HA -0.034 4.306 4.340 -0.001 0.000 0.212 376 L C 3.101 180.123 176.870 0.254 0.000 1.103 376 L CA 0.751 55.779 54.840 0.313 0.000 0.769 376 L CB -0.165 42.067 42.059 0.287 0.000 0.908 376 L HN 0.319 nan 8.230 nan 0.000 0.438 377 A N -0.787 122.144 122.820 0.186 0.000 2.235 377 A HA -0.074 4.245 4.320 -0.001 0.000 0.208 377 A C 0.852 178.491 177.584 0.093 0.000 1.172 377 A CA 0.157 52.270 52.037 0.127 0.000 0.786 377 A CB -0.393 18.663 19.000 0.094 0.000 0.804 377 A HN 0.549 nan 8.150 nan 0.000 0.479 378 E N -2.629 117.637 120.200 0.109 0.000 2.360 378 E HA -0.269 4.081 4.350 -0.001 0.000 0.238 378 E C 0.659 177.291 176.600 0.053 0.000 1.186 378 E CA 0.054 56.502 56.400 0.080 0.000 0.719 378 E CB -2.897 26.840 29.700 0.060 0.000 1.236 378 E HN 1.230 nan 8.360 nan 0.000 0.386 395 N N 0.023 118.715 118.700 -0.014 0.000 2.372 395 N HA 0.260 5.000 4.740 -0.001 0.000 0.242 395 N C 1.105 176.501 175.510 -0.190 0.000 1.124 395 N CA 0.809 53.828 53.050 -0.052 0.000 0.824 395 N CB 0.029 38.478 38.487 -0.063 0.000 1.468 395 N HN 0.643 nan 8.380 nan 0.000 0.470 396 E N 0.920 121.034 120.200 -0.143 0.000 2.072 396 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 396 E C 1.659 178.163 176.600 -0.160 0.000 0.985 396 E CA 0.783 57.086 56.400 -0.162 0.000 0.801 396 E CB -0.021 29.620 29.700 -0.099 0.000 0.750 396 E HN 0.089 nan 8.360 nan 0.000 0.452 397 L N 1.463 122.622 121.223 -0.106 0.000 2.042 397 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 397 L C 2.083 178.898 176.870 -0.093 0.000 1.076 397 L CA 1.586 56.380 54.840 -0.077 0.000 0.749 397 L CB -0.313 41.723 42.059 -0.039 0.000 0.893 397 L HN 0.117 nan 8.230 nan 0.000 0.432 398 L N -1.044 120.110 121.223 -0.116 0.000 2.131 398 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 398 L C 2.457 179.158 176.870 -0.281 0.000 1.092 398 L CA 1.222 55.992 54.840 -0.116 0.000 0.759 398 L CB -0.443 41.606 42.059 -0.016 0.000 0.903 398 L HN 0.327 nan 8.230 nan 0.000 0.435 399 I N -0.787 119.503 120.570 -0.468 0.000 2.500 399 I HA -0.234 3.935 4.170 -0.001 0.000 0.252 399 I C 2.658 178.649 176.117 -0.209 0.000 1.142 399 I CA 0.868 61.874 61.300 -0.490 0.000 1.451 399 I CB -0.214 37.464 38.000 -0.537 0.000 1.093 399 I HN 0.366 nan 8.210 nan 0.000 0.430 400 Q N 1.495 121.204 119.800 -0.152 0.000 2.079 400 Q HA -0.196 4.143 4.340 -0.001 0.000 0.200 400 Q C 2.342 178.316 176.000 -0.044 0.000 0.974 400 Q CA 1.829 57.581 55.803 -0.084 0.000 0.840 400 Q CB -0.005 28.691 28.738 -0.071 0.000 0.898 400 Q HN 0.506 nan 8.270 nan 0.000 0.430 401 A N 0.299 123.098 122.820 -0.035 0.000 1.877 401 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 401 A C 2.234 179.848 177.584 0.050 0.000 1.186 401 A CA 1.949 53.996 52.037 0.017 0.000 0.620 401 A CB -1.096 17.920 19.000 0.027 0.000 0.822 401 A HN 0.503 nan 8.150 nan 0.000 0.443 402 T N 0.239 114.817 114.554 0.040 0.000 2.849 402 T HA -0.140 4.209 4.350 -0.001 0.000 0.270 402 T C 1.792 176.553 174.700 0.101 0.000 1.066 402 T CA 1.665 63.822 62.100 0.095 0.000 1.130 402 T CB -0.179 68.761 68.868 0.120 0.000 0.864 402 T HN 0.502 nan 8.240 nan 0.000 0.481 403 K N 0.370 120.804 120.400 0.056 0.000 2.167 403 K HA 0.160 4.480 4.320 -0.001 0.000 0.203 403 K C 2.220 178.877 176.600 0.095 0.000 1.052 403 K CA 0.678 57.004 56.287 0.064 0.000 0.956 403 K CB -0.186 32.318 32.500 0.007 0.000 0.735 403 K HN 0.354 nan 8.250 nan 0.000 0.451 404 I N 0.788 121.405 120.570 0.077 0.000 2.163 404 I HA -0.263 3.906 4.170 -0.001 0.000 0.240 404 I C 2.288 178.492 176.117 0.145 0.000 1.081 404 I CA 0.984 62.341 61.300 0.094 0.000 1.353 404 I CB -0.238 37.798 38.000 0.060 0.000 1.054 404 I HN -0.130 nan 8.210 nan 0.000 0.407 405 V N 1.057 121.073 119.914 0.170 0.000 2.287 405 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 405 V C 2.716 178.968 176.094 0.264 0.000 1.053 405 V CA 2.061 64.517 62.300 0.260 0.000 1.027 405 V CB -1.062 30.913 31.823 0.253 0.000 0.646 405 V HN 0.513 nan 8.190 nan 0.000 0.447 406 A N -0.832 122.113 122.820 0.209 0.000 1.908 406 A HA -0.271 4.049 4.320 -0.001 0.000 0.218 406 A C 2.135 179.815 177.584 0.161 0.000 1.181 406 A CA 2.306 54.457 52.037 0.191 0.000 0.627 406 A CB -0.682 18.421 19.000 0.171 0.000 0.818 406 A HN 0.550 nan 8.150 nan 0.000 0.445 407 F N -0.033 119.921 119.950 0.007 0.000 2.149 407 F HA 0.003 4.529 4.527 -0.001 0.000 0.294 407 F C 2.195 177.914 175.800 -0.134 0.000 1.095 407 F CA 1.880 59.846 58.000 -0.057 0.000 1.276 407 F CB -0.097 38.867 39.000 -0.060 0.000 1.023 407 F HN 0.144 nan 8.300 nan 0.000 0.480 408 K N -0.133 120.224 120.400 -0.072 0.000 2.034 408 K HA -0.263 4.057 4.320 -0.001 0.000 0.214 408 K C 1.350 177.562 176.600 -0.647 0.000 1.051 408 K CA 2.390 58.436 56.287 -0.401 0.000 0.931 408 K CB -0.600 31.588 32.500 -0.519 0.000 0.715 408 K HN 0.448 nan 8.250 nan 0.000 0.446 409 Y N 0.691 120.914 120.300 -0.129 0.000 2.468 409 Y HA 0.221 4.771 4.550 -0.001 0.000 0.268 409 Y C -0.359 175.412 175.900 -0.216 0.000 1.177 409 Y CA -0.438 57.577 58.100 -0.142 0.000 1.265 409 Y CB 0.539 38.980 38.460 -0.032 0.000 1.103 409 Y HN -0.136 nan 8.280 nan 0.000 0.522 410 K N 1.489 121.737 120.400 -0.254 0.000 4.007 410 K HA -0.204 4.116 4.320 -0.001 0.000 0.279 410 K C -0.308 176.271 176.600 -0.035 0.000 0.919 410 K CA 0.943 57.047 56.287 -0.305 0.000 0.800 410 K CB -1.545 30.512 32.500 -0.738 0.000 1.572 410 K HN 0.412 nan 8.250 nan 0.000 0.443 411 T N -1.279 113.317 114.554 0.070 0.000 2.802 411 T HA 0.425 4.774 4.350 -0.001 0.000 0.311 411 T C -1.049 173.764 174.700 0.189 0.000 1.405 411 T CA -0.569 61.626 62.100 0.159 0.000 1.016 411 T CB 1.585 70.562 68.868 0.181 0.000 1.352 411 T HN 0.000 nan 8.240 nan 0.000 0.498 412 V N 2.847 122.899 119.914 0.229 0.000 2.372 412 V HA 0.647 4.766 4.120 -0.001 0.000 0.261 412 V C 0.701 176.930 176.094 0.224 0.000 1.055 412 V CA -0.594 61.858 62.300 0.252 0.000 0.930 412 V CB 0.089 32.103 31.823 0.320 0.000 1.031 412 V HN 0.968 nan 8.190 nan 0.000 0.479 413 A N 5.237 128.186 122.820 0.216 0.000 2.306 413 A HA 0.810 5.129 4.320 -0.001 0.000 0.314 413 A C -0.468 177.233 177.584 0.194 0.000 1.164 413 A CA -0.486 51.664 52.037 0.188 0.000 0.822 413 A CB 1.255 20.367 19.000 0.187 0.000 1.130 413 A HN 0.640 nan 8.150 nan 0.000 0.496 414 V N 1.550 121.554 119.914 0.150 0.000 2.444 414 V HA 0.346 4.466 4.120 -0.001 0.000 0.294 414 V C -0.442 175.733 176.094 0.134 0.000 1.022 414 V CA -0.612 61.773 62.300 0.142 0.000 0.850 414 V CB 1.285 33.157 31.823 0.082 0.000 0.992 414 V HN 1.006 nan 8.190 nan 0.000 0.426 415 C N 6.076 125.492 119.300 0.192 0.000 2.239 415 C HA 0.659 5.118 4.460 -0.001 0.000 0.323 415 C C 0.968 176.052 174.990 0.155 0.000 1.205 415 C CA -0.355 58.781 59.018 0.197 0.000 1.584 415 C CB -0.349 27.569 27.740 0.296 0.000 2.201 415 C HN 1.029 nan 8.230 nan 0.000 0.475 416 T N 3.318 117.920 114.554 0.080 0.000 2.897 416 T HA 0.756 5.105 4.350 -0.001 0.000 0.294 416 T C 0.447 175.175 174.700 0.047 0.000 1.004 416 T CA 0.391 62.512 62.100 0.036 0.000 1.106 416 T CB 1.527 70.400 68.868 0.009 0.000 0.949 416 T HN 1.391 nan 8.240 nan 0.000 0.520 417 G N 1.314 110.124 108.800 0.017 0.000 2.435 417 G HA2 0.274 4.233 3.960 -0.001 0.000 0.296 417 G HA3 0.274 4.233 3.960 -0.001 0.000 0.296 417 G C 0.142 175.027 174.900 -0.024 0.000 1.240 417 G CA -0.004 45.115 45.100 0.032 0.000 0.872 417 G HN 0.685 nan 8.290 nan 0.000 0.480 418 E N -1.028 119.159 120.200 -0.022 0.000 2.058 418 E HA -0.009 4.341 4.350 -0.001 0.000 0.194 418 E C 0.026 176.392 176.600 -0.390 0.000 0.997 418 E CA 0.957 57.246 56.400 -0.185 0.000 0.801 418 E CB -0.124 29.466 29.700 -0.184 0.000 0.746 418 E HN 0.254 nan 8.360 nan 0.000 0.450 419 F N 1.408 121.239 119.950 -0.199 0.000 2.404 419 F HA 0.278 4.804 4.527 -0.001 0.000 0.339 419 F C -0.028 175.414 175.800 -0.598 0.000 1.105 419 F CA -1.018 56.724 58.000 -0.430 0.000 1.087 419 F CB 1.052 39.666 39.000 -0.643 0.000 1.143 419 F HN -0.199 nan 8.300 nan 0.000 0.491 420 D N 2.966 123.177 120.400 -0.315 0.000 2.198 420 D HA 0.312 4.951 4.640 -0.001 0.000 0.245 420 D C -0.762 175.335 176.300 -0.339 0.000 1.079 420 D CA -0.018 53.838 54.000 -0.241 0.000 0.854 420 D CB 1.105 41.862 40.800 -0.072 0.000 1.148 420 D HN 0.203 nan 8.370 nan 0.000 0.456 421 F N 1.431 121.462 119.950 0.135 0.000 2.469 421 F HA 0.491 5.017 4.527 -0.001 0.000 0.332 421 F C 0.230 176.114 175.800 0.139 0.000 1.103 421 F CA -1.049 57.030 58.000 0.132 0.000 0.979 421 F CB 1.287 40.354 39.000 0.112 0.000 1.137 421 F HN 0.035 nan 8.300 nan 0.000 0.463 422 I N 3.037 123.825 120.570 0.363 0.000 2.439 422 I HA 0.534 4.703 4.170 -0.001 0.000 0.283 422 I C -0.302 176.088 176.117 0.454 0.000 1.023 422 I CA -0.320 61.188 61.300 0.346 0.000 1.100 422 I CB 1.538 39.683 38.000 0.242 0.000 1.238 422 I HN 0.636 nan 8.210 nan 0.000 0.445 423 A N 3.494 126.526 122.820 0.354 0.000 2.306 423 A HA 0.750 5.069 4.320 -0.001 0.000 0.330 423 A C -0.854 176.818 177.584 0.148 0.000 1.146 423 A CA -0.415 51.761 52.037 0.232 0.000 0.827 423 A CB 0.958 20.052 19.000 0.157 0.000 1.178 423 A HN 0.600 nan 8.150 nan 0.000 0.490 424 D N 1.318 121.637 120.400 -0.135 0.000 2.446 424 D HA 0.438 5.077 4.640 -0.001 0.000 0.251 424 D C 0.703 176.973 176.300 -0.051 0.000 1.137 424 D CA 0.165 54.023 54.000 -0.237 0.000 0.890 424 D CB 0.828 41.093 40.800 -0.891 0.000 1.071 424 D HN 0.506 nan 8.370 nan 0.000 0.528 425 G N 1.855 110.697 108.800 0.070 0.000 3.284 425 G HA2 -0.053 3.907 3.960 -0.001 0.000 0.236 425 G HA3 -0.053 3.907 3.960 -0.001 0.000 0.236 425 G C 1.262 176.207 174.900 0.075 0.000 1.158 425 G CA 0.463 45.635 45.100 0.120 0.000 0.774 425 G HN 0.506 nan 8.290 nan 0.000 0.545 426 T N -0.578 114.051 114.554 0.124 0.000 3.023 426 T HA -0.007 4.342 4.350 -0.001 0.000 0.266 426 T C 1.709 176.568 174.700 0.265 0.000 1.093 426 T CA 0.527 62.775 62.100 0.246 0.000 1.129 426 T CB -0.416 68.632 68.868 0.299 0.000 0.899 426 T HN 0.759 nan 8.240 nan 0.000 0.491 427 I N 1.670 122.340 120.570 0.167 0.000 6.332 427 I HA -0.321 3.849 4.170 -0.001 0.000 0.126 427 I C 0.373 176.592 176.117 0.170 0.000 1.783 427 I CA 1.016 62.414 61.300 0.164 0.000 2.232 427 I CB -2.650 35.464 38.000 0.190 0.000 3.392 427 I HN 0.478 nan 8.210 nan 0.000 0.225 428 E N -1.420 118.864 120.200 0.141 0.000 3.496 428 E HA -0.293 4.056 4.350 -0.001 0.000 0.300 428 E C 1.287 177.942 176.600 0.091 0.000 0.877 428 E CA 0.725 57.178 56.400 0.088 0.000 1.050 428 E CB -1.837 27.897 29.700 0.057 0.000 1.532 428 E HN 1.509 nan 8.360 nan 0.000 0.447 429 G N 0.089 109.000 108.800 0.184 0.000 2.176 429 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.253 429 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.253 429 G C 0.194 175.189 174.900 0.159 0.000 0.979 429 G CA 0.514 45.657 45.100 0.071 0.000 0.641 429 G HN 0.069 nan 8.290 nan 0.000 0.530 430 K N 0.295 120.840 120.400 0.241 0.000 2.350 430 K HA 0.516 4.835 4.320 -0.001 0.000 0.279 430 K C 0.045 176.865 176.600 0.367 0.000 1.027 430 K CA -0.032 56.362 56.287 0.179 0.000 0.969 430 K CB 0.635 33.207 32.500 0.120 0.000 0.954 430 K HN 0.788 nan 8.250 nan 0.000 0.474 431 Y N -2.245 118.172 120.300 0.195 0.000 2.571 431 Y HA 0.580 5.130 4.550 -0.001 0.000 0.341 431 Y C -0.528 175.432 175.900 0.101 0.000 1.076 431 Y CA -1.102 57.105 58.100 0.178 0.000 1.029 431 Y CB 1.508 40.105 38.460 0.230 0.000 1.308 431 Y HN 0.577 nan 8.280 nan 0.000 0.461 432 S N 2.503 118.362 115.700 0.265 0.000 2.685 432 S HA 0.721 5.190 4.470 -0.001 0.000 0.282 432 S C -1.646 173.065 174.600 0.184 0.000 1.159 432 S CA -1.124 57.174 58.200 0.163 0.000 0.833 432 S CB 1.585 64.838 63.200 0.087 0.000 1.151 432 S HN 0.867 nan 8.310 nan 0.000 0.485 433 L N 2.517 123.820 121.223 0.134 0.000 2.312 433 L HA 0.359 4.698 4.340 -0.001 0.000 0.281 433 L C 1.167 178.087 176.870 0.083 0.000 1.070 433 L CA 0.262 55.167 54.840 0.109 0.000 0.805 433 L CB 1.343 43.463 42.059 0.102 0.000 1.174 433 L HN 1.285 nan 8.230 nan 0.000 0.434 434 S N -0.091 115.649 115.700 0.067 0.000 2.754 434 S HA -0.385 4.084 4.470 -0.001 0.000 0.270 434 S C 1.590 176.221 174.600 0.052 0.000 1.319 434 S CA 1.803 60.034 58.200 0.052 0.000 1.426 434 S CB -1.475 61.760 63.200 0.057 0.000 1.804 434 S HN 0.846 nan 8.310 nan 0.000 0.712 435 K N 1.264 121.701 120.400 0.060 0.000 2.009 435 K HA 0.302 4.621 4.320 -0.001 0.000 0.210 435 K C 2.479 179.109 176.600 0.051 0.000 1.049 435 K CA 1.990 58.310 56.287 0.055 0.000 0.929 435 K CB -1.476 31.059 32.500 0.058 0.000 0.714 435 K HN 1.447 nan 8.250 nan 0.000 0.440 436 G N -1.799 107.037 108.800 0.060 0.000 3.228 436 G HA2 0.330 4.290 3.960 -0.001 0.000 0.245 436 G HA3 0.330 4.290 3.960 -0.001 0.000 0.245 436 G C 0.267 175.225 174.900 0.098 0.000 1.051 436 G CA 0.824 45.970 45.100 0.076 0.000 0.809 436 G HN 0.484 nan 8.290 nan 0.000 0.531 437 T N -0.251 114.361 114.554 0.095 0.000 2.909 437 T HA 0.456 4.806 4.350 -0.001 0.000 0.299 437 T C 0.094 174.844 174.700 0.084 0.000 1.073 437 T CA 0.128 62.297 62.100 0.116 0.000 0.999 437 T CB 0.963 69.935 68.868 0.173 0.000 1.098 437 T HN 0.251 nan 8.240 nan 0.000 0.477 438 N N 1.433 120.183 118.700 0.083 0.000 2.950 438 N HA 0.380 5.120 4.740 -0.001 0.000 0.313 438 N C 1.111 176.649 175.510 0.047 0.000 1.213 438 N CA 0.137 53.222 53.050 0.058 0.000 1.184 438 N CB -1.034 37.486 38.487 0.055 0.000 1.454 438 N HN 1.287 nan 8.380 nan 0.000 0.532 439 G N 0.817 109.639 108.800 0.037 0.000 2.352 439 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.283 439 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.283 439 G C 0.121 175.024 174.900 0.006 0.000 0.946 439 G CA 0.686 45.794 45.100 0.014 0.000 1.317 439 G HN 1.118 nan 8.290 nan 0.000 0.478 440 T N 0.359 114.917 114.554 0.007 0.000 3.187 440 T HA 0.596 4.946 4.350 -0.001 0.000 0.328 440 T C 0.272 174.866 174.700 -0.177 0.000 0.951 440 T CA 0.015 62.104 62.100 -0.019 0.000 1.049 440 T CB 1.252 70.177 68.868 0.095 0.000 1.015 440 T HN 1.175 nan 8.240 nan 0.000 0.461 441 S N 1.420 116.939 115.700 -0.302 0.000 2.730 441 S HA 0.524 4.993 4.470 -0.001 0.000 0.284 441 S C 1.551 175.649 174.600 -0.836 0.000 1.153 441 S CA -0.767 57.097 58.200 -0.560 0.000 0.995 441 S CB 1.005 64.019 63.200 -0.310 0.000 1.058 441 S HN 0.239 nan 8.310 nan 0.000 0.552 442 V N 0.787 120.141 119.914 -0.933 0.000 2.636 442 V HA -0.173 3.947 4.120 -0.001 0.000 0.258 442 V C 2.371 178.296 176.094 -0.282 0.000 1.092 442 V CA 2.484 64.442 62.300 -0.570 0.000 1.110 442 V CB -0.984 30.666 31.823 -0.288 0.000 0.685 442 V HN 0.990 nan 8.190 nan 0.000 0.481 443 E N -0.331 119.715 120.200 -0.257 0.000 2.472 443 E HA -0.032 4.317 4.350 -0.001 0.000 0.196 443 E C 0.235 176.765 176.600 -0.116 0.000 1.033 443 E CA 0.683 56.993 56.400 -0.149 0.000 0.886 443 E CB 0.380 30.002 29.700 -0.129 0.000 0.944 443 E HN 0.873 nan 8.360 nan 0.000 0.492 444 D N 0.277 120.597 120.400 -0.133 0.000 3.007 444 D HA 0.107 4.747 4.640 -0.001 0.000 0.363 444 D C 0.126 176.391 176.300 -0.058 0.000 1.474 444 D CA -0.413 53.539 54.000 -0.080 0.000 0.767 444 D CB -0.803 39.954 40.800 -0.070 0.000 1.227 444 D HN 0.143 nan 8.370 nan 0.000 0.471 445 I N -2.451 118.090 120.570 -0.050 0.000 2.662 445 I HA 0.556 4.726 4.170 -0.001 0.000 0.291 445 I C -2.104 174.002 176.117 -0.018 0.000 1.046 445 I CA -2.277 59.013 61.300 -0.016 0.000 1.361 445 I CB 0.492 38.511 38.000 0.032 0.000 1.429 445 I HN -0.236 nan 8.210 nan 0.000 0.558 446 P HA 0.050 nan 4.420 nan 0.000 0.271 446 P C -0.966 176.358 177.300 0.040 0.000 1.220 446 P CA -0.183 62.915 63.100 -0.004 0.000 0.768 446 P CB 0.841 32.503 31.700 -0.064 0.000 0.848 447 C N 5.529 124.920 119.300 0.153 0.000 2.478 447 C HA 0.477 4.936 4.460 -0.001 0.000 0.334 447 C C 0.320 175.480 174.990 0.283 0.000 1.106 447 C CA -0.392 58.758 59.018 0.219 0.000 1.363 447 C CB -0.173 27.647 27.740 0.133 0.000 1.941 447 C HN 0.554 nan 8.230 nan 0.000 0.436 448 V N 3.900 124.030 119.914 0.359 0.000 3.503 448 V HA 1.030 5.149 4.120 -0.001 0.000 0.294 448 V C 0.251 176.525 176.094 0.301 0.000 1.102 448 V CA 0.066 62.531 62.300 0.275 0.000 0.979 448 V CB 1.288 33.234 31.823 0.204 0.000 1.240 448 V HN 1.488 nan 8.190 nan 0.000 0.444 449 A N -0.311 122.638 122.820 0.214 0.000 2.549 449 A HA 0.831 5.151 4.320 -0.001 0.000 0.297 449 A C -1.219 176.426 177.584 0.101 0.000 1.061 449 A CA -0.495 51.663 52.037 0.203 0.000 0.690 449 A CB 1.943 21.121 19.000 0.297 0.000 1.287 449 A HN 1.431 nan 8.150 nan 0.000 0.402 450 V N 1.621 121.557 119.914 0.037 0.000 2.686 450 V HA 0.725 4.844 4.120 -0.001 0.000 0.306 450 V C -1.039 175.043 176.094 -0.019 0.000 1.065 450 V CA -0.363 61.949 62.300 0.021 0.000 0.894 450 V CB 1.751 33.578 31.823 0.008 0.000 1.004 450 V HN 1.185 nan 8.190 nan 0.000 0.424 451 E N 3.495 123.680 120.200 -0.026 0.000 2.363 451 E HA 0.805 5.154 4.350 -0.001 0.000 0.281 451 E C -0.683 175.853 176.600 -0.106 0.000 0.953 451 E CA -0.587 55.722 56.400 -0.151 0.000 0.778 451 E CB 2.004 31.538 29.700 -0.276 0.000 1.220 451 E HN 0.736 nan 8.360 nan 0.000 0.431 452 A N 2.224 124.959 122.820 -0.142 0.000 2.663 452 A HA 0.765 5.085 4.320 -0.001 0.000 0.273 452 A C 0.776 178.297 177.584 -0.104 0.000 0.932 452 A CA 0.155 52.141 52.037 -0.085 0.000 1.055 452 A CB -0.352 18.617 19.000 -0.052 0.000 1.206 452 A HN 1.658 nan 8.150 nan 0.000 0.485 453 G N 0.606 109.309 108.800 -0.162 0.000 2.757 453 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.638 453 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.638 453 G C -3.015 171.783 174.900 -0.171 0.000 1.344 453 G CA -0.448 44.564 45.100 -0.147 0.000 0.855 453 G HN 0.450 nan 8.290 nan 0.000 0.537 454 P HA 0.484 nan 4.420 nan 0.000 0.276 454 P C -0.018 177.234 177.300 -0.080 0.000 1.243 454 P CA 0.098 63.134 63.100 -0.107 0.000 0.768 454 P CB 0.439 32.097 31.700 -0.071 0.000 0.856 455 I N 2.183 122.704 120.570 -0.082 0.000 2.917 455 I HA 0.162 4.331 4.170 -0.001 0.000 0.292 455 I C 1.333 177.388 176.117 -0.103 0.000 1.510 455 I CA -0.231 61.027 61.300 -0.069 0.000 0.858 455 I CB 0.527 38.504 38.000 -0.037 0.000 1.862 455 I HN 0.230 nan 8.210 nan 0.000 0.615 456 E N 1.334 121.474 120.200 -0.100 0.000 2.187 456 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 456 E C 2.038 178.531 176.600 -0.179 0.000 1.004 456 E CA 1.390 57.724 56.400 -0.110 0.000 0.813 456 E CB 0.195 29.844 29.700 -0.084 0.000 0.736 456 E HN 0.606 nan 8.360 nan 0.000 0.468 457 I N 0.647 121.065 120.570 -0.253 0.000 2.530 457 I HA -0.254 3.916 4.170 -0.001 0.000 0.257 457 I C 1.932 177.610 176.117 -0.732 0.000 1.179 457 I CA 1.130 62.153 61.300 -0.463 0.000 1.440 457 I CB 0.008 37.698 38.000 -0.517 0.000 1.087 457 I HN 0.159 nan 8.210 nan 0.000 0.440 458 M N -0.664 118.630 119.600 -0.511 0.000 2.460 458 M HA -0.059 4.420 4.480 -0.001 0.000 0.263 458 M C 1.723 177.936 176.300 -0.145 0.000 1.071 458 M CA 1.356 56.465 55.300 -0.318 0.000 1.096 458 M CB -0.487 32.102 32.600 -0.020 0.000 1.408 458 M HN 0.430 nan 8.290 nan 0.000 0.463 459 G N -1.228 107.482 108.800 -0.149 0.000 3.233 459 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.234 459 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.234 459 G C 0.210 175.056 174.900 -0.089 0.000 1.137 459 G CA -0.086 44.969 45.100 -0.076 0.000 0.763 459 G HN 0.268 nan 8.290 nan 0.000 0.549 460 D N 0.671 120.977 120.400 -0.157 0.000 2.463 460 D HA 0.216 4.855 4.640 -0.001 0.000 0.224 460 D C 0.298 176.534 176.300 -0.107 0.000 1.174 460 D CA -0.079 53.843 54.000 -0.130 0.000 0.829 460 D CB 0.880 41.586 40.800 -0.157 0.000 0.993 460 D HN 0.457 nan 8.370 nan 0.000 0.497 461 I N -1.452 119.079 120.570 -0.066 0.000 2.722 461 I HA 0.328 4.498 4.170 -0.001 0.000 0.295 461 I C -0.661 175.500 176.117 0.073 0.000 1.161 461 I CA -0.426 60.873 61.300 -0.001 0.000 1.032 461 I CB 2.440 40.463 38.000 0.038 0.000 1.244 461 I HN -0.339 nan 8.210 nan 0.000 0.421 462 T N 5.082 119.682 114.554 0.076 0.000 2.918 462 T HA 0.426 4.776 4.350 -0.001 0.000 0.302 462 T C 0.866 175.728 174.700 0.270 0.000 1.045 462 T CA 1.038 63.214 62.100 0.126 0.000 1.114 462 T CB 0.614 69.539 68.868 0.096 0.000 0.965 462 T HN 1.597 nan 8.240 nan 0.000 0.540 463 A N 3.248 126.184 122.820 0.193 0.000 2.826 463 A HA -0.195 4.124 4.320 -0.001 0.000 0.274 463 A C 2.001 179.705 177.584 0.200 0.000 1.443 463 A CA 1.523 53.654 52.037 0.156 0.000 0.833 463 A CB -2.394 16.751 19.000 0.242 0.000 1.023 463 A HN 1.115 nan 8.150 nan 0.000 0.600 464 S N -0.696 115.156 115.700 0.255 0.000 2.372 464 S HA -0.092 4.378 4.470 -0.001 0.000 0.227 464 S C 2.072 176.717 174.600 0.075 0.000 1.044 464 S CA 2.485 60.865 58.200 0.300 0.000 1.050 464 S CB -0.615 62.729 63.200 0.239 0.000 0.901 464 S HN 1.813 nan 8.310 nan 0.000 0.447 465 G N -0.340 108.440 108.800 -0.034 0.000 2.403 465 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 465 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 465 G C 1.676 176.404 174.900 -0.287 0.000 1.154 465 G CA 0.938 45.946 45.100 -0.154 0.000 0.784 465 G HN 0.643 nan 8.290 nan 0.000 0.538 466 C N 0.521 119.616 119.300 -0.342 0.000 2.429 466 C HA -0.008 4.451 4.460 -0.001 0.000 0.277 466 C C 3.350 177.976 174.990 -0.607 0.000 1.262 466 C CA 1.306 59.929 59.018 -0.658 0.000 1.733 466 C CB -0.825 26.265 27.740 -1.084 0.000 2.010 466 C HN 0.386 nan 8.230 nan 0.000 0.483 467 S N 0.544 115.986 115.700 -0.430 0.000 2.402 467 S HA -0.102 4.367 4.470 -0.001 0.000 0.229 467 S C 1.708 175.953 174.600 -0.593 0.000 1.021 467 S CA 0.793 58.769 58.200 -0.374 0.000 0.974 467 S CB -0.395 62.424 63.200 -0.635 0.000 0.800 467 S HN 0.527 nan 8.310 nan 0.000 0.484 468 L N 2.351 123.013 121.223 -0.935 0.000 2.013 468 L HA -0.069 4.270 4.340 -0.001 0.000 0.212 468 L C 2.208 178.780 176.870 -0.497 0.000 1.073 468 L CA 2.251 56.452 54.840 -1.065 0.000 0.753 468 L CB -1.467 40.153 42.059 -0.732 0.000 0.890 468 L HN 0.300 nan 8.230 nan 0.000 0.432 469 G N -1.622 106.957 108.800 -0.368 0.000 2.440 469 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.218 469 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.218 469 G C 1.539 176.326 174.900 -0.187 0.000 1.154 469 G CA 0.978 45.925 45.100 -0.254 0.000 0.767 469 G HN 0.526 nan 8.290 nan 0.000 0.552 470 S N 0.467 116.085 115.700 -0.137 0.000 2.370 470 S HA -0.148 4.322 4.470 -0.001 0.000 0.226 470 S C 2.516 177.098 174.600 -0.029 0.000 1.033 470 S CA 1.817 60.007 58.200 -0.016 0.000 1.011 470 S CB -0.602 62.681 63.200 0.138 0.000 0.852 470 S HN 0.475 nan 8.310 nan 0.000 0.457 471 T N 2.862 117.369 114.554 -0.079 0.000 2.708 471 T HA 0.037 4.386 4.350 -0.001 0.000 0.266 471 T C 1.793 176.478 174.700 -0.024 0.000 1.037 471 T CA 1.158 63.244 62.100 -0.024 0.000 1.146 471 T CB -0.486 68.382 68.868 -0.001 0.000 0.865 471 T HN 0.308 nan 8.240 nan 0.000 0.435 472 I N 1.598 122.128 120.570 -0.066 0.000 2.163 472 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 472 I C 3.011 179.120 176.117 -0.012 0.000 1.085 472 I CA 1.298 62.578 61.300 -0.034 0.000 1.347 472 I CB -0.640 37.327 38.000 -0.055 0.000 1.044 472 I HN 0.210 nan 8.210 nan 0.000 0.408 473 A N 0.185 122.984 122.820 -0.035 0.000 1.908 473 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 473 A C 2.474 180.068 177.584 0.016 0.000 1.181 473 A CA 2.123 54.147 52.037 -0.022 0.000 0.627 473 A CB -1.246 17.710 19.000 -0.074 0.000 0.818 473 A HN 0.572 nan 8.150 nan 0.000 0.445 474 C N -1.016 118.299 119.300 0.024 0.000 2.453 474 C HA -0.112 4.347 4.460 -0.001 0.000 0.277 474 C C 2.884 177.895 174.990 0.035 0.000 1.262 474 C CA 1.277 60.318 59.018 0.039 0.000 1.718 474 C CB -1.092 26.674 27.740 0.044 0.000 2.031 474 C HN 0.578 nan 8.230 nan 0.000 0.480 475 M N 0.980 120.601 119.600 0.035 0.000 2.065 475 M HA -0.101 4.378 4.480 -0.001 0.000 0.259 475 M C 2.005 178.332 176.300 0.046 0.000 1.069 475 M CA 1.750 57.075 55.300 0.041 0.000 1.110 475 M CB -1.488 31.140 32.600 0.048 0.000 1.328 475 M HN 0.349 nan 8.290 nan 0.000 0.405 476 I N -0.327 120.273 120.570 0.050 0.000 2.286 476 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 476 I C 2.562 178.723 176.117 0.074 0.000 1.115 476 I CA 1.232 62.570 61.300 0.064 0.000 1.392 476 I CB -1.115 36.926 38.000 0.069 0.000 1.065 476 I HN 0.360 nan 8.210 nan 0.000 0.418 477 G N 0.810 109.652 108.800 0.069 0.000 2.459 477 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 477 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 477 G C 1.646 176.606 174.900 0.100 0.000 1.183 477 G CA 0.879 46.036 45.100 0.095 0.000 0.776 477 G HN 0.510 nan 8.290 nan 0.000 0.552 478 G N -0.557 108.250 108.800 0.012 0.000 2.848 478 G HA2 0.144 4.103 3.960 -0.001 0.000 0.208 478 G HA3 0.144 4.103 3.960 -0.001 0.000 0.208 478 G C 0.756 175.625 174.900 -0.051 0.000 1.152 478 G CA -0.160 44.870 45.100 -0.117 0.000 0.789 478 G HN 0.283 nan 8.290 nan 0.000 0.531 479 Q N 0.972 120.805 119.800 0.055 0.000 2.337 479 Q HA 0.202 4.541 4.340 -0.001 0.000 0.270 479 Q C -2.066 174.014 176.000 0.133 0.000 1.002 479 Q CA -1.252 54.597 55.803 0.077 0.000 0.888 479 Q CB 1.240 30.022 28.738 0.074 0.000 1.222 479 Q HN 0.184 nan 8.270 nan 0.000 0.400 480 P HA 0.137 nan 4.420 nan 0.000 0.282 480 P C 0.590 177.930 177.300 0.065 0.000 1.287 480 P CA -0.387 62.783 63.100 0.117 0.000 0.792 480 P CB 0.557 32.305 31.700 0.080 0.000 1.163 481 S N -0.542 115.183 115.700 0.042 0.000 2.383 481 S HA -0.183 4.287 4.470 -0.001 0.000 0.229 481 S C 1.033 175.637 174.600 0.007 0.000 1.030 481 S CA 1.674 59.880 58.200 0.009 0.000 1.002 481 S CB -0.772 62.428 63.200 0.000 0.000 0.829 481 S HN 0.450 nan 8.310 nan 0.000 0.467 482 E N 0.721 120.933 120.200 0.021 0.000 2.479 482 E HA 0.293 4.642 4.350 -0.001 0.000 0.193 482 E C 1.004 177.624 176.600 0.033 0.000 1.049 482 E CA 0.216 56.629 56.400 0.021 0.000 0.870 482 E CB -0.223 29.491 29.700 0.024 0.000 0.944 482 E HN 0.446 nan 8.360 nan 0.000 0.492 483 G N 0.944 109.767 108.800 0.039 0.000 2.631 483 G HA2 0.101 4.060 3.960 -0.001 0.000 0.271 483 G HA3 0.101 4.060 3.960 -0.001 0.000 0.271 483 G C -0.455 174.476 174.900 0.051 0.000 1.302 483 G CA -0.501 44.631 45.100 0.054 0.000 1.002 483 G HN 0.199 nan 8.290 nan 0.000 0.519 484 N N -1.210 117.535 118.700 0.075 0.000 2.399 484 N HA 0.282 5.021 4.740 -0.001 0.000 0.284 484 N C 0.842 176.397 175.510 0.074 0.000 1.025 484 N CA -0.733 52.349 53.050 0.053 0.000 0.885 484 N CB 1.738 40.238 38.487 0.022 0.000 1.339 484 N HN 0.280 nan 8.380 nan 0.000 0.487 485 L N 4.542 125.806 121.223 0.068 0.000 1.989 485 L HA 0.066 4.405 4.340 -0.001 0.000 0.211 485 L C 1.571 178.548 176.870 0.178 0.000 1.071 485 L CA 1.861 56.766 54.840 0.108 0.000 0.749 485 L CB -0.948 41.172 42.059 0.101 0.000 0.890 485 L HN 0.723 nan 8.230 nan 0.000 0.431 486 F N 0.292 120.241 119.950 -0.002 0.000 2.065 486 F HA -0.291 4.236 4.527 -0.001 0.000 0.298 486 F C 2.696 178.542 175.800 0.076 0.000 1.112 486 F CA 2.223 60.230 58.000 0.012 0.000 1.212 486 F CB -0.800 38.166 39.000 -0.056 0.000 0.975 486 F HN 0.320 nan 8.300 nan 0.000 0.476 487 H N -0.379 118.712 119.070 0.034 0.000 2.422 487 H HA -0.031 4.524 4.556 -0.001 0.000 0.298 487 H C 2.292 177.575 175.328 -0.074 0.000 1.098 487 H CA 1.198 57.197 56.048 -0.083 0.000 1.315 487 H CB -1.005 28.761 29.762 0.007 0.000 1.382 487 H HN 0.354 nan 8.280 nan 0.000 0.523 488 A N 0.277 123.163 122.820 0.110 0.000 1.968 488 A HA -0.033 4.286 4.320 -0.001 0.000 0.217 488 A C 2.745 180.352 177.584 0.038 0.000 1.169 488 A CA 1.083 53.164 52.037 0.072 0.000 0.638 488 A CB -0.477 18.570 19.000 0.078 0.000 0.812 488 A HN 0.223 nan 8.150 nan 0.000 0.446 489 V N -0.444 119.481 119.914 0.018 0.000 2.379 489 V HA -0.186 3.934 4.120 -0.001 0.000 0.245 489 V C 2.543 178.609 176.094 -0.048 0.000 1.044 489 V CA 1.890 64.192 62.300 0.005 0.000 1.036 489 V CB -0.641 31.215 31.823 0.055 0.000 0.664 489 V HN 0.359 nan 8.190 nan 0.000 0.453 490 V N 0.408 120.232 119.914 -0.150 0.000 2.358 490 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 490 V C 2.766 178.848 176.094 -0.020 0.000 1.047 490 V CA 1.773 63.990 62.300 -0.138 0.000 1.035 490 V CB -1.234 30.427 31.823 -0.270 0.000 0.658 490 V HN 0.533 nan 8.190 nan 0.000 0.452 491 A N 0.881 123.705 122.820 0.006 0.000 1.896 491 A HA -0.250 4.070 4.320 -0.001 0.000 0.220 491 A C 2.389 180.046 177.584 0.122 0.000 1.206 491 A CA 2.459 54.544 52.037 0.080 0.000 0.647 491 A CB -1.373 17.670 19.000 0.071 0.000 0.828 491 A HN 0.568 nan 8.150 nan 0.000 0.455 492 G N -1.459 107.384 108.800 0.071 0.000 2.484 492 G HA2 0.067 4.027 3.960 -0.001 0.000 0.218 492 G HA3 0.067 4.027 3.960 -0.001 0.000 0.218 492 G C 1.376 176.312 174.900 0.059 0.000 1.130 492 G CA 1.069 46.206 45.100 0.062 0.000 0.784 492 G HN 0.368 nan 8.290 nan 0.000 0.543 493 V N 1.254 121.196 119.914 0.045 0.000 2.407 493 V HA -0.099 4.020 4.120 -0.001 0.000 0.245 493 V C 2.900 179.039 176.094 0.076 0.000 1.041 493 V CA 1.252 63.584 62.300 0.053 0.000 1.040 493 V CB -0.314 31.523 31.823 0.024 0.000 0.671 493 V HN 0.238 nan 8.190 nan 0.000 0.455 494 M N -0.369 119.287 119.600 0.094 0.000 2.082 494 M HA -0.237 4.243 4.480 -0.001 0.000 0.258 494 M C 2.312 178.630 176.300 0.029 0.000 1.071 494 M CA 2.002 57.389 55.300 0.145 0.000 1.103 494 M CB -1.221 31.563 32.600 0.307 0.000 1.307 494 M HN 0.308 nan 8.290 nan 0.000 0.409 495 L N -1.071 120.143 121.223 -0.016 0.000 1.990 495 L HA -0.300 4.040 4.340 -0.001 0.000 0.213 495 L C 2.651 179.354 176.870 -0.278 0.000 1.072 495 L CA 1.941 56.545 54.840 -0.394 0.000 0.755 495 L CB -0.633 41.337 42.059 -0.148 0.000 0.889 495 L HN 0.203 nan 8.230 nan 0.000 0.432 496 Y N 0.607 120.800 120.300 -0.178 0.000 2.224 496 Y HA -0.321 4.229 4.550 -0.001 0.000 0.289 496 Y C 2.628 178.457 175.900 -0.118 0.000 1.146 496 Y CA 2.157 60.180 58.100 -0.128 0.000 1.182 496 Y CB -0.037 38.382 38.460 -0.069 0.000 0.983 496 Y HN 0.103 nan 8.280 nan 0.000 0.524 497 K N 0.154 120.547 120.400 -0.012 0.000 2.103 497 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 497 K C 2.169 178.681 176.600 -0.146 0.000 1.052 497 K CA 1.197 57.451 56.287 -0.055 0.000 0.945 497 K CB -0.564 31.932 32.500 -0.006 0.000 0.722 497 K HN 0.292 nan 8.250 nan 0.000 0.443 498 A N 0.394 123.080 122.820 -0.224 0.000 1.933 498 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 498 A C 2.294 179.665 177.584 -0.356 0.000 1.175 498 A CA 1.910 53.759 52.037 -0.313 0.000 0.628 498 A CB -0.875 17.749 19.000 -0.626 0.000 0.814 498 A HN 0.379 nan 8.150 nan 0.000 0.444 499 A N -0.727 121.846 122.820 -0.412 0.000 2.014 499 A HA 0.234 4.554 4.320 -0.001 0.000 0.218 499 A C 2.282 179.661 177.584 -0.341 0.000 1.163 499 A CA 1.589 53.399 52.037 -0.378 0.000 0.652 499 A CB -1.021 17.744 19.000 -0.391 0.000 0.808 499 A HN 0.655 nan 8.150 nan 0.000 0.449 500 G N -0.154 108.460 108.800 -0.311 0.000 2.421 500 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.217 500 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.217 500 G C 1.599 176.467 174.900 -0.054 0.000 1.143 500 G CA 1.245 46.244 45.100 -0.169 0.000 0.784 500 G HN 0.485 nan 8.290 nan 0.000 0.541 501 K N 0.959 121.309 120.400 -0.084 0.000 2.026 501 K HA 0.044 4.364 4.320 -0.001 0.000 0.208 501 K C 2.336 178.904 176.600 -0.054 0.000 1.048 501 K CA 1.028 57.288 56.287 -0.045 0.000 0.929 501 K CB -0.641 31.826 32.500 -0.055 0.000 0.713 501 K HN 0.357 nan 8.250 nan 0.000 0.439 502 I N 0.408 120.914 120.570 -0.107 0.000 2.127 502 I HA -0.297 3.872 4.170 -0.001 0.000 0.241 502 I C 2.271 178.314 176.117 -0.124 0.000 1.075 502 I CA 1.421 62.657 61.300 -0.106 0.000 1.334 502 I CB -0.490 37.431 38.000 -0.131 0.000 1.040 502 I HN 0.252 nan 8.210 nan 0.000 0.405 503 A N 0.735 123.421 122.820 -0.223 0.000 1.940 503 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 503 A C 2.456 179.958 177.584 -0.137 0.000 1.176 503 A CA 2.244 54.078 52.037 -0.338 0.000 0.631 503 A CB -0.870 17.653 19.000 -0.795 0.000 0.814 503 A HN 0.564 nan 8.150 nan 0.000 0.446 504 S N -0.351 115.393 115.700 0.074 0.000 2.447 504 S HA -0.143 4.327 4.470 -0.001 0.000 0.233 504 S C 1.521 176.176 174.600 0.092 0.000 1.006 504 S CA 1.354 59.701 58.200 0.245 0.000 0.957 504 S CB -0.296 63.043 63.200 0.232 0.000 0.773 504 S HN 0.697 nan 8.310 nan 0.000 0.507 505 E N 1.366 121.582 120.200 0.027 0.000 2.086 505 E HA 0.056 4.406 4.350 -0.001 0.000 0.190 505 E C 1.880 178.479 176.600 -0.002 0.000 0.975 505 E CA 0.788 57.192 56.400 0.007 0.000 0.813 505 E CB -0.006 29.689 29.700 -0.009 0.000 0.768 505 E HN 0.566 nan 8.360 nan 0.000 0.457 506 K N 0.495 120.882 120.400 -0.022 0.000 2.459 506 K HA 0.059 4.378 4.320 -0.001 0.000 0.193 506 K C 0.876 177.464 176.600 -0.021 0.000 1.030 506 K CA 0.096 56.365 56.287 -0.030 0.000 1.026 506 K CB -0.009 32.458 32.500 -0.054 0.000 0.809 506 K HN 0.210 nan 8.250 nan 0.000 0.504 507 C N -0.179 119.125 119.300 0.006 0.000 2.347 507 C HA 0.376 4.836 4.460 -0.001 0.000 0.366 507 C C 0.668 175.677 174.990 0.032 0.000 1.241 507 C CA -0.940 58.095 59.018 0.028 0.000 2.360 507 C CB 0.590 28.398 27.740 0.113 0.000 2.290 507 C HN 0.285 nan 8.230 nan 0.000 0.587 508 N N 0.460 119.177 118.700 0.029 0.000 2.299 508 N HA 0.426 5.165 4.740 -0.001 0.000 0.246 508 N C 0.275 175.796 175.510 0.017 0.000 1.254 508 N CA 0.817 53.877 53.050 0.017 0.000 0.879 508 N CB 1.142 39.631 38.487 0.003 0.000 1.214 508 N HN 1.210 nan 8.380 nan 0.000 0.510 509 G N -0.420 108.401 108.800 0.035 0.000 2.369 509 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.295 509 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.295 509 G C 0.247 175.172 174.900 0.043 0.000 1.298 509 G CA -0.407 44.704 45.100 0.019 0.000 0.940 509 G HN -0.063 nan 8.290 nan 0.000 0.536 510 S N -0.304 115.398 115.700 0.004 0.000 2.365 510 S HA -0.116 4.354 4.470 -0.001 0.000 0.225 510 S C 2.649 177.281 174.600 0.053 0.000 1.039 510 S CA 2.758 60.962 58.200 0.006 0.000 1.033 510 S CB -0.826 62.353 63.200 -0.035 0.000 0.887 510 S HN 1.617 nan 8.310 nan 0.000 0.447 511 G N 1.665 110.475 108.800 0.016 0.000 2.491 511 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 511 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 511 G C 1.680 176.580 174.900 -0.001 0.000 1.180 511 G CA 1.576 46.673 45.100 -0.004 0.000 0.774 511 G HN 0.684 nan 8.290 nan 0.000 0.562 512 S N -0.126 115.582 115.700 0.014 0.000 2.461 512 S HA 0.046 4.515 4.470 -0.001 0.000 0.228 512 S C 2.037 176.634 174.600 -0.005 0.000 1.005 512 S CA 0.870 59.064 58.200 -0.009 0.000 0.942 512 S CB -0.422 62.770 63.200 -0.012 0.000 0.776 512 S HN 0.321 nan 8.310 nan 0.000 0.514 513 F N 2.541 122.448 119.950 -0.072 0.000 2.120 513 F HA -0.196 4.330 4.527 -0.001 0.000 0.300 513 F C 2.703 178.448 175.800 -0.091 0.000 1.095 513 F CA 2.191 60.146 58.000 -0.074 0.000 1.249 513 F CB -0.456 38.504 39.000 -0.067 0.000 0.995 513 F HN 0.284 nan 8.300 nan 0.000 0.480 514 Q N -0.237 119.572 119.800 0.015 0.000 2.079 514 Q HA -0.175 4.164 4.340 -0.001 0.000 0.200 514 Q C 2.375 178.255 176.000 -0.201 0.000 0.974 514 Q CA 1.806 57.527 55.803 -0.137 0.000 0.840 514 Q CB -0.330 28.268 28.738 -0.234 0.000 0.898 514 Q HN 0.472 nan 8.270 nan 0.000 0.430 515 V N 0.246 120.065 119.914 -0.158 0.000 2.515 515 V HA -0.166 3.953 4.120 -0.001 0.000 0.250 515 V C 1.736 177.738 176.094 -0.153 0.000 1.058 515 V CA 1.812 64.032 62.300 -0.132 0.000 1.064 515 V CB -0.234 31.528 31.823 -0.101 0.000 0.675 515 V HN 0.333 nan 8.190 nan 0.000 0.461 516 E N 0.184 120.257 120.200 -0.212 0.000 2.072 516 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 516 E C 2.257 178.677 176.600 -0.300 0.000 0.982 516 E CA 1.346 57.602 56.400 -0.240 0.000 0.803 516 E CB -0.427 29.115 29.700 -0.263 0.000 0.755 516 E HN 0.601 nan 8.360 nan 0.000 0.453 517 L N 0.923 121.880 121.223 -0.444 0.000 2.043 517 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 517 L C 2.319 179.086 176.870 -0.172 0.000 1.075 517 L CA 1.392 55.990 54.840 -0.403 0.000 0.752 517 L CB -0.297 41.527 42.059 -0.392 0.000 0.891 517 L HN 0.119 nan 8.230 nan 0.000 0.432 518 I N -0.448 120.082 120.570 -0.066 0.000 2.163 518 I HA -0.304 3.866 4.170 -0.001 0.000 0.240 518 I C 2.143 178.263 176.117 0.004 0.000 1.081 518 I CA 1.285 62.599 61.300 0.024 0.000 1.353 518 I CB -0.508 37.528 38.000 0.060 0.000 1.054 518 I HN 0.216 nan 8.210 nan 0.000 0.407 519 D N 1.290 121.663 120.400 -0.045 0.000 2.126 519 D HA -0.237 4.402 4.640 -0.001 0.000 0.190 519 D C 2.233 178.542 176.300 0.015 0.000 1.001 519 D CA 1.884 55.871 54.000 -0.022 0.000 0.841 519 D CB -0.318 40.440 40.800 -0.070 0.000 0.949 519 D HN 0.374 nan 8.370 nan 0.000 0.446 520 A N 0.232 123.006 122.820 -0.076 0.000 1.908 520 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 520 A C 2.413 179.935 177.584 -0.104 0.000 1.181 520 A CA 1.099 53.069 52.037 -0.111 0.000 0.627 520 A CB -0.790 18.089 19.000 -0.201 0.000 0.818 520 A HN 0.256 nan 8.150 nan 0.000 0.445 521 L N -2.405 118.767 121.223 -0.085 0.000 2.093 521 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 521 L C 2.568 179.443 176.870 0.008 0.000 1.085 521 L CA 1.681 56.482 54.840 -0.065 0.000 0.755 521 L CB -0.531 41.518 42.059 -0.016 0.000 0.904 521 L HN 0.611 nan 8.230 nan 0.000 0.435 522 Y N 0.769 121.038 120.300 -0.052 0.000 2.181 522 Y HA -0.234 4.316 4.550 -0.001 0.000 0.288 522 Y C 2.760 178.648 175.900 -0.021 0.000 1.146 522 Y CA 1.531 59.615 58.100 -0.026 0.000 1.164 522 Y CB -0.030 38.416 38.460 -0.024 0.000 0.982 522 Y HN -0.025 nan 8.280 nan 0.000 0.515 523 R N -0.825 119.738 120.500 0.105 0.000 2.066 523 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 523 R C 2.025 178.313 176.300 -0.021 0.000 1.131 523 R CA 1.292 57.413 56.100 0.036 0.000 0.955 523 R CB -0.587 29.751 30.300 0.063 0.000 0.851 523 R HN 0.275 nan 8.270 nan 0.000 0.432 524 L N 0.779 121.983 121.223 -0.031 0.000 2.127 524 L HA -0.153 4.186 4.340 -0.001 0.000 0.211 524 L C 2.524 179.452 176.870 0.097 0.000 1.089 524 L CA 2.162 57.007 54.840 0.010 0.000 0.757 524 L CB -0.953 40.983 42.059 -0.205 0.000 0.899 524 L HN 0.366 nan 8.230 nan 0.000 0.434 525 T N -5.367 109.188 114.554 0.002 0.000 3.057 525 T HA -0.025 4.325 4.350 -0.001 0.000 0.254 525 T C 1.986 176.656 174.700 -0.051 0.000 1.094 525 T CA -0.038 62.073 62.100 0.018 0.000 1.088 525 T CB 0.041 68.902 68.868 -0.012 0.000 0.934 525 T HN -0.031 nan 8.240 nan 0.000 0.497 526 R N 2.430 122.848 120.500 -0.137 0.000 2.189 526 R HA 0.115 4.455 4.340 -0.001 0.000 0.223 526 R C 0.512 176.776 176.300 -0.060 0.000 1.092 526 R CA 0.840 56.845 56.100 -0.158 0.000 0.989 526 R CB -0.283 29.857 30.300 -0.267 0.000 0.876 526 R HN 0.842 nan 8.270 nan 0.000 0.457 527 E N 0.002 120.197 120.200 -0.007 0.000 2.873 527 E HA 0.245 4.594 4.350 -0.001 0.000 0.232 527 E C -1.213 175.423 176.600 0.059 0.000 1.123 527 E CA -0.674 55.737 56.400 0.020 0.000 0.809 527 E CB 0.247 29.963 29.700 0.028 0.000 1.366 527 E HN -0.127 nan 8.360 nan 0.000 0.400 528 N N 2.244 120.965 118.700 0.035 0.000 2.396 528 N HA -0.002 4.737 4.740 -0.001 0.000 0.287 528 N C -0.501 174.974 175.510 -0.059 0.000 1.316 528 N CA 0.353 53.416 53.050 0.021 0.000 0.972 528 N CB 0.409 38.881 38.487 -0.025 0.000 1.341 528 N HN 0.589 nan 8.380 nan 0.000 0.487 529 T N -1.814 112.699 114.554 -0.067 0.000 3.504 529 T HA 0.322 4.672 4.350 -0.001 0.000 0.286 529 T C -2.143 172.293 174.700 -0.439 0.000 1.530 529 T CA -1.679 60.321 62.100 -0.167 0.000 1.652 529 T CB 1.372 70.206 68.868 -0.056 0.000 0.895 529 T HN 0.006 nan 8.240 nan 0.000 0.674 530 P HA 0.002 nan 4.420 nan 0.000 0.221 530 P C 2.092 178.911 177.300 -0.801 0.000 1.145 530 P CA 0.876 63.001 63.100 -1.626 0.000 0.795 530 P CB -0.183 30.719 31.700 -1.329 0.000 0.775 531 V N -0.812 118.848 119.914 -0.423 0.000 2.546 531 V HA -0.311 3.808 4.120 -0.001 0.000 0.254 531 V C 2.333 178.347 176.094 -0.133 0.000 1.076 531 V CA 2.939 65.108 62.300 -0.218 0.000 1.087 531 V CB -1.804 29.931 31.823 -0.146 0.000 0.674 531 V HN 0.127 nan 8.190 nan 0.000 0.470 532 T N -0.935 113.545 114.554 -0.123 0.000 2.904 532 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 532 T C 0.607 175.420 174.700 0.189 0.000 1.059 532 T CA 0.314 62.438 62.100 0.039 0.000 1.137 532 T CB -0.265 68.664 68.868 0.102 0.000 0.879 532 T HN 0.704 nan 8.240 nan 0.000 0.467 533 W N 0.738 122.024 121.300 -0.022 0.000 2.124 533 W HA 0.451 5.110 4.660 -0.001 0.000 0.356 533 W C 1.501 178.007 176.519 -0.022 0.000 1.302 533 W CA -1.263 56.068 57.345 -0.024 0.000 1.293 533 W CB -0.322 29.123 29.460 -0.025 0.000 1.199 533 W HN 0.065 nan 8.180 nan 0.000 0.606 534 A N 1.934 124.880 122.820 0.211 0.000 2.095 534 A HA 0.132 4.452 4.320 -0.001 0.000 0.212 534 A C -1.521 176.110 177.584 0.078 0.000 1.162 534 A CA 0.279 52.375 52.037 0.099 0.000 0.753 534 A CB -1.659 17.365 19.000 0.041 0.000 0.840 534 A HN 0.355 nan 8.150 nan 0.000 0.468 535 P HA 0.343 nan 4.420 nan 0.000 0.281 535 P C -1.158 176.183 177.300 0.068 0.000 1.249 535 P CA -0.128 63.007 63.100 0.060 0.000 0.810 535 P CB 0.976 32.712 31.700 0.060 0.000 1.008 536 K N 1.665 122.093 120.400 0.045 0.000 2.213 536 K HA 0.453 4.773 4.320 -0.001 0.000 0.270 536 K C -0.481 176.152 176.600 0.054 0.000 1.002 536 K CA -0.866 55.451 56.287 0.050 0.000 0.868 536 K CB 1.083 33.615 32.500 0.053 0.000 1.093 536 K HN 0.296 nan 8.250 nan 0.000 0.454 537 L N 3.194 124.441 121.223 0.040 0.000 2.272 537 L HA 0.434 4.773 4.340 -0.001 0.000 0.289 537 L C -0.672 176.203 176.870 0.009 0.000 1.032 537 L CA 0.371 55.226 54.840 0.024 0.000 0.810 537 L CB 1.249 43.306 42.059 -0.002 0.000 1.205 537 L HN 0.810 nan 8.230 nan 0.000 0.422 538 T N 0.412 114.982 114.554 0.027 0.000 2.900 538 T HA 0.482 4.832 4.350 -0.001 0.000 0.303 538 T C -0.264 174.450 174.700 0.025 0.000 1.142 538 T CA -0.827 61.288 62.100 0.026 0.000 1.007 538 T CB 0.839 69.770 68.868 0.105 0.000 1.156 538 T HN 0.515 nan 8.240 nan 0.000 0.490 539 H N 1.563 120.706 119.070 0.121 0.000 2.871 539 H HA 0.408 4.964 4.556 -0.001 0.000 0.355 539 H C 1.392 176.790 175.328 0.116 0.000 1.092 539 H CA 0.918 57.039 56.048 0.122 0.000 1.420 539 H CB 0.606 30.425 29.762 0.094 0.000 1.400 539 H HN 1.123 nan 8.280 nan 0.000 0.604 540 T N 0.000 114.703 114.554 0.248 0.000 3.816 540 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 540 T CA 0.000 62.192 62.100 0.153 0.000 1.349 540 T CB 0.000 68.936 68.868 0.113 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658