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 1y56_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRPLDLTEKR GKKVTIYFEG KELEAYEGEK LPVALLANEI YWLTTSNEGR DATA SEQUENCE KRGAFTFGPV PMTVNGVKGL EARRIKVKDG MKIERQGYYD FHEEXXXXXX DATA SEQUENCE EIERVVVDVA IIGGGPAGIG AALELQQYLT VALIEERGWL GGDMWLKGIK DATA SEQUENCE QEGFNKDSRK VVEELVGKLN ENTKIYLETS ALGVFDKGEY FLVPVVRGDK DATA SEQUENCE LIEILAKRVV LATGAIDSTM LFENNDMPGV FRRDFALEVM NVWEVAPGRK DATA SEQUENCE VAVTGSKADE VIQELERWGI DYVHIPNVKR VEGNEKVERV IDMNNHEYKV DATA SEQUENCE DALIFADGRR PDINPITQAG GKLRFRRGYY SPVLDEYHRI KDGIYVAGSA DATA SEQUENCE VSIKPHYANY LEGKLVGAYI LKEFGYDAQP CIYEEKLREY EPESLSIPRI DATA SEQUENCE PLDKFNLEDV QIcGCDVSLK KVDEVIRKGI TDLQIIKRLT HLAMGFCQGR DATA SEQUENCE YcLFNGAVVV SQRTGKKLSE IDLPVARSPI KNVKMGILAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 R N 4.010 124.545 120.500 0.058 0.000 2.577 2 R HA 0.480 4.820 4.340 0.000 0.000 0.269 2 R C -1.907 174.401 176.300 0.012 0.000 1.084 2 R CA -1.112 55.005 56.100 0.029 0.000 1.163 2 R CB -0.100 30.214 30.300 0.024 0.000 1.100 2 R HN 0.322 nan 8.270 nan 0.000 0.547 3 P HA -0.124 nan 4.420 nan 0.000 0.218 3 P C 0.191 177.489 177.300 -0.004 0.000 1.148 3 P CA 1.333 64.439 63.100 0.010 0.000 0.822 3 P CB 0.228 31.941 31.700 0.022 0.000 0.784 4 L N -1.544 119.665 121.223 -0.022 0.000 2.818 4 L HA 0.198 4.538 4.340 0.000 0.000 0.243 4 L C 0.281 177.100 176.870 -0.086 0.000 1.185 4 L CA -0.289 54.520 54.840 -0.052 0.000 0.988 4 L CB -0.170 41.851 42.059 -0.063 0.000 1.292 4 L HN -0.125 nan 8.230 nan 0.000 0.519 5 D N 0.592 120.956 120.400 -0.060 0.000 2.390 5 D HA 0.060 4.700 4.640 0.000 0.000 0.249 5 D C 0.751 176.983 176.300 -0.113 0.000 1.144 5 D CA -0.097 53.856 54.000 -0.078 0.000 0.880 5 D CB 2.322 43.103 40.800 -0.030 0.000 1.182 5 D HN -0.027 nan 8.370 nan 0.000 0.451 6 L N 2.062 123.162 121.223 -0.205 0.000 2.416 6 L HA 0.073 4.413 4.340 0.000 0.000 0.216 6 L C 0.898 177.737 176.870 -0.052 0.000 1.098 6 L CA 1.121 55.821 54.840 -0.232 0.000 0.840 6 L CB -0.215 41.403 42.059 -0.734 0.000 0.981 6 L HN 0.315 nan 8.230 nan 0.000 0.462 7 T N -1.498 113.019 114.554 -0.062 0.000 2.901 7 T HA 0.285 4.635 4.350 0.000 0.000 0.293 7 T C -0.511 174.164 174.700 -0.042 0.000 1.084 7 T CA -0.676 61.424 62.100 0.001 0.000 1.008 7 T CB 2.485 71.361 68.868 0.013 0.000 1.170 7 T HN -0.070 nan 8.240 nan 0.000 0.509 8 E N 1.831 122.009 120.200 -0.037 0.000 2.223 8 E HA 0.158 4.508 4.350 0.000 0.000 0.282 8 E C -0.384 176.125 176.600 -0.151 0.000 1.046 8 E CA -0.603 55.757 56.400 -0.067 0.000 0.857 8 E CB 0.371 30.052 29.700 -0.031 0.000 1.055 8 E HN 0.167 nan 8.360 nan 0.000 0.409 9 K N 4.329 124.537 120.400 -0.320 0.000 2.322 9 K HA 0.134 4.454 4.320 0.000 0.000 0.283 9 K C 0.459 176.780 176.600 -0.466 0.000 1.042 9 K CA -0.184 55.771 56.287 -0.554 0.000 0.958 9 K CB 0.929 32.731 32.500 -1.163 0.000 0.984 9 K HN 0.611 nan 8.250 nan 0.000 0.473 10 R N 0.922 121.269 120.500 -0.256 0.000 2.468 10 R HA 0.153 4.493 4.340 0.000 0.000 0.280 10 R C 0.706 176.983 176.300 -0.039 0.000 0.963 10 R CA -0.351 55.686 56.100 -0.105 0.000 1.083 10 R CB 0.012 30.280 30.300 -0.053 0.000 1.200 10 R HN 0.508 nan 8.270 nan 0.000 0.541 11 G N 1.747 110.509 108.800 -0.064 0.000 2.667 11 G HA2 -0.010 3.950 3.960 0.000 0.000 0.250 11 G HA3 -0.010 3.950 3.960 0.000 0.000 0.250 11 G C -0.658 174.371 174.900 0.215 0.000 1.212 11 G CA -0.588 44.561 45.100 0.081 0.000 0.874 11 G HN 0.176 nan 8.290 nan 0.000 0.561 12 K N 0.734 121.241 120.400 0.180 0.000 2.430 12 K HA 0.011 4.331 4.320 0.000 0.000 0.280 12 K C 0.509 177.223 176.600 0.191 0.000 1.063 12 K CA -0.056 56.324 56.287 0.156 0.000 1.071 12 K CB 0.270 32.826 32.500 0.094 0.000 0.899 12 K HN 0.355 nan 8.250 nan 0.000 0.473 13 K N 3.226 123.708 120.400 0.137 0.000 2.382 13 K HA 0.114 4.434 4.320 0.000 0.000 0.275 13 K C -0.831 175.690 176.600 -0.132 0.000 1.009 13 K CA -0.208 56.015 56.287 -0.107 0.000 0.970 13 K CB 0.897 33.339 32.500 -0.096 0.000 0.934 13 K HN 0.405 nan 8.250 nan 0.000 0.479 14 V N 1.246 121.014 119.914 -0.244 0.000 3.159 14 V HA 0.335 4.455 4.120 0.000 0.000 0.308 14 V C -0.854 175.116 176.094 -0.207 0.000 1.190 14 V CA -0.746 61.461 62.300 -0.156 0.000 1.037 14 V CB 2.428 34.194 31.823 -0.095 0.000 1.060 14 V HN 0.956 nan 8.190 nan 0.000 0.437 15 T N 3.222 117.675 114.554 -0.168 0.000 2.848 15 T HA 0.775 5.125 4.350 0.000 0.000 0.285 15 T C -0.955 173.566 174.700 -0.298 0.000 0.995 15 T CA -0.348 61.602 62.100 -0.250 0.000 0.970 15 T CB 0.892 69.612 68.868 -0.246 0.000 0.976 15 T HN 0.768 nan 8.240 nan 0.000 0.441 16 I N 1.201 121.531 120.570 -0.400 0.000 3.108 16 I HA 0.816 4.986 4.170 0.000 0.000 0.312 16 I C -1.887 173.901 176.117 -0.549 0.000 1.095 16 I CA -1.712 59.393 61.300 -0.326 0.000 1.000 16 I CB 2.128 40.056 38.000 -0.121 0.000 1.229 16 I HN 0.553 nan 8.210 nan 0.000 0.454 17 Y N 2.040 122.349 120.300 0.016 0.000 2.361 17 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 17 Y C -1.094 174.854 175.900 0.081 0.000 0.965 17 Y CA -0.611 57.507 58.100 0.029 0.000 1.091 17 Y CB 1.874 40.329 38.460 -0.008 0.000 1.182 17 Y HN 0.481 nan 8.280 nan 0.000 0.450 18 F N 4.217 124.192 119.950 0.041 0.000 2.426 18 F HA 0.450 4.978 4.527 0.000 0.000 0.348 18 F C 0.308 176.099 175.800 -0.015 0.000 1.124 18 F CA -0.920 57.071 58.000 -0.016 0.000 1.008 18 F CB 0.911 39.873 39.000 -0.062 0.000 1.139 18 F HN 0.610 nan 8.300 nan 0.000 0.452 19 E N 4.287 124.084 120.200 -0.672 0.000 2.328 19 E HA -0.255 4.096 4.350 0.000 0.000 0.233 19 E C 1.184 177.664 176.600 -0.200 0.000 1.219 19 E CA 1.315 57.406 56.400 -0.515 0.000 0.717 19 E CB -1.429 27.857 29.700 -0.690 0.000 1.210 19 E HN 1.239 nan 8.360 nan 0.000 0.381 20 G N -0.323 108.426 108.800 -0.085 0.000 2.336 20 G HA2 -0.415 3.545 3.960 0.000 0.000 0.233 20 G HA3 -0.415 3.545 3.960 0.000 0.000 0.233 20 G C 0.440 175.407 174.900 0.112 0.000 1.053 20 G CA 0.660 45.758 45.100 -0.004 0.000 0.625 20 G HN 0.429 nan 8.290 nan 0.000 0.511 21 K N 1.853 122.313 120.400 0.099 0.000 2.401 21 K HA 0.353 4.673 4.320 0.000 0.000 0.278 21 K C 0.245 176.933 176.600 0.147 0.000 1.018 21 K CA -0.010 56.353 56.287 0.127 0.000 0.981 21 K CB 0.372 32.939 32.500 0.111 0.000 0.933 21 K HN 0.370 nan 8.250 nan 0.000 0.477 22 E N 5.196 125.451 120.200 0.093 0.000 2.223 22 E HA 0.164 4.514 4.350 0.000 0.000 0.282 22 E C -0.996 175.518 176.600 -0.144 0.000 1.046 22 E CA -0.393 55.942 56.400 -0.109 0.000 0.857 22 E CB 0.541 30.221 29.700 -0.032 0.000 1.055 22 E HN 0.461 nan 8.360 nan 0.000 0.409 23 L N 3.535 124.612 121.223 -0.243 0.000 2.333 23 L HA 0.419 4.759 4.340 0.000 0.000 0.263 23 L C -0.382 176.353 176.870 -0.224 0.000 1.014 23 L CA -1.063 53.674 54.840 -0.170 0.000 0.820 23 L CB 2.051 44.037 42.059 -0.121 0.000 1.352 23 L HN 0.604 nan 8.230 nan 0.000 0.421 24 E N 1.224 121.311 120.200 -0.188 0.000 2.191 24 E HA 0.798 5.148 4.350 0.000 0.000 0.278 24 E C -1.107 175.329 176.600 -0.274 0.000 0.972 24 E CA -0.728 55.522 56.400 -0.249 0.000 0.804 24 E CB 2.208 31.766 29.700 -0.236 0.000 1.110 24 E HN 0.628 nan 8.360 nan 0.000 0.394 25 A N 2.840 125.445 122.820 -0.360 0.000 2.530 25 A HA 0.661 4.981 4.320 0.000 0.000 0.288 25 A C -1.780 175.500 177.584 -0.506 0.000 1.172 25 A CA -0.834 51.021 52.037 -0.303 0.000 0.733 25 A CB 0.967 19.873 19.000 -0.156 0.000 1.320 25 A HN 0.609 nan 8.150 nan 0.000 0.419 26 Y N -0.008 120.283 120.300 -0.014 0.000 2.509 26 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 26 Y C 0.495 176.415 175.900 0.034 0.000 1.038 26 Y CA -0.447 57.663 58.100 0.016 0.000 1.089 26 Y CB 1.526 40.008 38.460 0.037 0.000 1.241 26 Y HN 0.791 nan 8.280 nan 0.000 0.468 27 E N 0.898 121.214 120.200 0.194 0.000 2.366 27 E HA 0.330 4.681 4.350 0.000 0.000 0.266 27 E C 0.797 177.501 176.600 0.173 0.000 1.015 27 E CA 1.162 57.643 56.400 0.136 0.000 0.906 27 E CB 0.059 29.823 29.700 0.107 0.000 0.979 27 E HN 0.913 nan 8.360 nan 0.000 0.443 28 G N 3.905 112.802 108.800 0.161 0.000 2.232 28 G HA2 -0.254 3.706 3.960 0.000 0.000 0.226 28 G HA3 -0.254 3.706 3.960 0.000 0.000 0.226 28 G C 0.032 175.109 174.900 0.295 0.000 0.996 28 G CA 0.035 45.269 45.100 0.223 0.000 0.626 28 G HN 0.607 nan 8.290 nan 0.000 0.509 29 E N 1.210 121.528 120.200 0.197 0.000 2.398 29 E HA 0.350 4.700 4.350 0.000 0.000 0.263 29 E C 0.177 176.666 176.600 -0.184 0.000 1.046 29 E CA 0.234 56.607 56.400 -0.045 0.000 0.908 29 E CB 0.562 30.236 29.700 -0.043 0.000 0.963 29 E HN 0.306 nan 8.360 nan 0.000 0.431 30 K N 2.368 122.472 120.400 -0.493 0.000 2.143 30 K HA 0.054 4.374 4.320 0.000 0.000 0.272 30 K C 0.891 177.333 176.600 -0.262 0.000 1.001 30 K CA -0.693 55.429 56.287 -0.276 0.000 0.915 30 K CB 1.106 33.484 32.500 -0.204 0.000 1.047 30 K HN 0.298 nan 8.250 nan 0.000 0.458 31 L N 5.658 126.790 121.223 -0.152 0.000 2.040 31 L HA -0.214 4.126 4.340 0.000 0.000 0.228 31 L C -1.058 175.700 176.870 -0.187 0.000 1.092 31 L CA 2.256 57.011 54.840 -0.142 0.000 0.805 31 L CB -1.259 40.743 42.059 -0.095 0.000 0.905 31 L HN 0.611 nan 8.230 nan 0.000 0.443 32 P HA -0.069 nan 4.420 nan 0.000 0.221 32 P C 2.084 179.318 177.300 -0.109 0.000 1.150 32 P CA 0.921 63.886 63.100 -0.224 0.000 0.800 32 P CB 0.074 31.571 31.700 -0.338 0.000 0.787 33 V N 0.125 119.939 119.914 -0.167 0.000 2.346 33 V HA -0.140 3.980 4.120 0.000 0.000 0.244 33 V C 2.487 178.469 176.094 -0.187 0.000 1.037 33 V CA 1.951 64.134 62.300 -0.194 0.000 1.029 33 V CB -1.608 29.851 31.823 -0.606 0.000 0.663 33 V HN 0.073 nan 8.190 nan 0.000 0.454 34 A N 0.114 122.810 122.820 -0.208 0.000 1.908 34 A HA -0.198 4.122 4.320 0.000 0.000 0.218 34 A C 2.181 179.664 177.584 -0.168 0.000 1.181 34 A CA 1.952 53.899 52.037 -0.151 0.000 0.627 34 A CB -0.602 18.313 19.000 -0.141 0.000 0.818 34 A HN 0.514 nan 8.150 nan 0.000 0.445 35 L N -1.173 119.920 121.223 -0.217 0.000 2.141 35 L HA -0.123 4.217 4.340 0.000 0.000 0.209 35 L C 2.522 179.230 176.870 -0.270 0.000 1.094 35 L CA 0.888 55.550 54.840 -0.297 0.000 0.763 35 L CB -0.522 41.273 42.059 -0.440 0.000 0.908 35 L HN 0.476 nan 8.230 nan 0.000 0.437 36 L N 0.508 121.604 121.223 -0.212 0.000 2.027 36 L HA -0.081 4.259 4.340 0.000 0.000 0.206 36 L C 2.690 179.422 176.870 -0.230 0.000 1.074 36 L CA 1.950 56.628 54.840 -0.270 0.000 0.745 36 L CB -0.750 41.231 42.059 -0.130 0.000 0.898 36 L HN 0.112 nan 8.230 nan 0.000 0.433 37 A N -0.404 122.327 122.820 -0.148 0.000 1.948 37 A HA -0.231 4.089 4.320 0.000 0.000 0.220 37 A C 1.817 179.353 177.584 -0.080 0.000 1.177 37 A CA 1.996 53.975 52.037 -0.097 0.000 0.636 37 A CB -0.822 18.148 19.000 -0.052 0.000 0.815 37 A HN 0.663 nan 8.150 nan 0.000 0.449 38 N N 0.052 118.689 118.700 -0.103 0.000 2.322 38 N HA 0.093 4.833 4.740 0.000 0.000 0.216 38 N C -0.498 174.973 175.510 -0.064 0.000 1.144 38 N CA 0.377 53.381 53.050 -0.077 0.000 0.830 38 N CB -0.042 38.391 38.487 -0.090 0.000 1.034 38 N HN 0.556 nan 8.380 nan 0.000 0.484 39 E N -0.111 120.041 120.200 -0.081 0.000 2.791 39 E HA -0.210 4.140 4.350 0.000 0.000 0.271 39 E C -0.631 175.990 176.600 0.035 0.000 1.044 39 E CA 0.469 56.873 56.400 0.007 0.000 0.814 39 E CB -1.277 28.496 29.700 0.122 0.000 1.400 39 E HN 0.440 nan 8.360 nan 0.000 0.423 40 I N 0.651 121.122 120.570 -0.165 0.000 2.330 40 I HA 0.183 4.353 4.170 0.000 0.000 0.289 40 I C 0.504 176.508 176.117 -0.188 0.000 1.001 40 I CA -0.426 60.799 61.300 -0.124 0.000 1.193 40 I CB 0.608 38.396 38.000 -0.354 0.000 1.345 40 I HN -0.003 nan 8.210 nan 0.000 0.461 41 Y N 4.260 124.584 120.300 0.039 0.000 2.594 41 Y HA 0.079 4.629 4.550 0.000 0.000 0.283 41 Y C 0.608 176.569 175.900 0.102 0.000 1.140 41 Y CA -0.054 58.103 58.100 0.094 0.000 1.261 41 Y CB -0.090 38.463 38.460 0.154 0.000 1.358 41 Y HN 0.585 nan 8.280 nan 0.000 0.513 42 W N 2.858 124.251 121.300 0.157 0.000 2.485 42 W HA 0.334 4.994 4.660 0.000 0.000 0.315 42 W C -0.372 176.198 176.519 0.084 0.000 1.304 42 W CA -0.648 56.753 57.345 0.093 0.000 1.345 42 W CB 0.407 29.929 29.460 0.102 0.000 1.368 42 W HN 0.076 nan 8.180 nan 0.000 0.497 43 L N 4.977 126.206 121.223 0.010 0.000 2.642 43 L HA 0.234 4.574 4.340 0.000 0.000 0.233 43 L C 0.989 177.805 176.870 -0.091 0.000 1.077 43 L CA 0.378 55.140 54.840 -0.130 0.000 0.879 43 L CB 0.106 42.089 42.059 -0.126 0.000 1.151 43 L HN 0.435 nan 8.230 nan 0.000 0.495 44 T N -1.152 113.468 114.554 0.109 0.000 2.739 44 T HA 0.432 4.783 4.350 0.000 0.000 0.303 44 T C -1.298 173.638 174.700 0.393 0.000 1.389 44 T CA -0.240 61.984 62.100 0.206 0.000 1.001 44 T CB 2.180 71.166 68.868 0.197 0.000 1.436 44 T HN -0.131 nan 8.240 nan 0.000 0.500 45 T N 2.015 116.724 114.554 0.258 0.000 2.861 45 T HA 0.620 4.970 4.350 0.000 0.000 0.287 45 T C 0.034 174.593 174.700 -0.234 0.000 1.003 45 T CA -0.666 61.477 62.100 0.073 0.000 0.977 45 T CB 1.441 70.386 68.868 0.128 0.000 0.996 45 T HN 0.831 nan 8.240 nan 0.000 0.448 46 S N 1.806 117.194 115.700 -0.520 0.000 2.600 46 S HA 0.162 4.632 4.470 0.000 0.000 0.265 46 S C 1.253 175.539 174.600 -0.522 0.000 1.325 46 S CA -0.539 57.078 58.200 -0.972 0.000 1.002 46 S CB 0.362 63.090 63.200 -0.786 0.000 0.921 46 S HN 0.755 nan 8.310 nan 0.000 0.554 47 N N 0.960 119.346 118.700 -0.523 0.000 2.272 47 N HA -0.137 4.603 4.740 0.000 0.000 0.185 47 N C 1.107 176.467 175.510 -0.249 0.000 1.014 47 N CA 1.314 54.108 53.050 -0.427 0.000 0.870 47 N CB -0.081 37.997 38.487 -0.680 0.000 0.975 47 N HN 0.850 nan 8.380 nan 0.000 0.433 48 E N -0.396 119.673 120.200 -0.217 0.000 2.451 48 E HA 0.092 4.442 4.350 0.000 0.000 0.194 48 E C 0.626 177.143 176.600 -0.138 0.000 1.027 48 E CA 0.335 56.649 56.400 -0.144 0.000 0.914 48 E CB -0.031 29.602 29.700 -0.112 0.000 1.054 48 E HN 0.233 nan 8.360 nan 0.000 0.461 49 G N 1.760 110.463 108.800 -0.162 0.000 2.165 49 G HA2 -0.270 3.690 3.960 0.000 0.000 0.226 49 G HA3 -0.270 3.690 3.960 0.000 0.000 0.226 49 G C -0.244 174.563 174.900 -0.155 0.000 1.035 49 G CA -0.121 44.898 45.100 -0.135 0.000 0.744 49 G HN 0.250 nan 8.290 nan 0.000 0.501 50 R N 0.255 120.642 120.500 -0.188 0.000 2.255 50 R HA 0.399 4.739 4.340 0.000 0.000 0.326 50 R C 0.356 176.551 176.300 -0.176 0.000 0.986 50 R CA -0.705 55.288 56.100 -0.179 0.000 0.847 50 R CB 1.201 31.399 30.300 -0.169 0.000 1.111 50 R HN 0.200 nan 8.270 nan 0.000 0.452 51 K N 2.885 123.160 120.400 -0.207 0.000 2.382 51 K HA 0.132 4.452 4.320 0.000 0.000 0.275 51 K C 0.115 176.685 176.600 -0.050 0.000 1.009 51 K CA 0.443 56.593 56.287 -0.229 0.000 0.970 51 K CB 0.647 32.807 32.500 -0.567 0.000 0.934 51 K HN 0.324 nan 8.250 nan 0.000 0.479 52 R N 0.698 121.282 120.500 0.140 0.000 2.707 52 R HA 0.355 4.695 4.340 0.000 0.000 0.272 52 R C -0.188 176.199 176.300 0.145 0.000 1.011 52 R CA -0.813 55.353 56.100 0.109 0.000 0.893 52 R CB 2.054 32.383 30.300 0.047 0.000 1.233 52 R HN 0.809 nan 8.270 nan 0.000 0.464 53 G N -0.291 108.524 108.800 0.026 0.000 2.890 53 G HA2 0.521 4.481 3.960 0.000 0.000 0.189 53 G HA3 0.521 4.481 3.960 0.000 0.000 0.189 53 G C -0.192 174.511 174.900 -0.329 0.000 1.342 53 G CA 0.189 45.230 45.100 -0.099 0.000 1.026 53 G HN 0.530 nan 8.290 nan 0.000 0.579 54 A N -1.602 120.768 122.820 -0.750 0.000 2.551 54 A HA 0.551 4.871 4.320 0.000 0.000 0.252 54 A C 0.340 177.088 177.584 -1.394 0.000 1.199 54 A CA -0.100 51.311 52.037 -1.044 0.000 0.972 54 A CB 0.262 18.523 19.000 -1.231 0.000 1.153 54 A HN 0.324 nan 8.150 nan 0.000 0.559 55 F N -0.481 119.030 119.950 -0.731 0.000 2.698 55 F HA 0.379 4.906 4.527 0.000 0.000 0.304 55 F C 0.905 176.289 175.800 -0.694 0.000 1.108 55 F CA 0.074 57.466 58.000 -1.013 0.000 1.263 55 F CB 0.454 38.887 39.000 -0.945 0.000 1.013 55 F HN 0.097 nan 8.300 nan 0.000 0.532 56 T N -0.714 113.596 114.554 -0.406 0.000 2.618 56 T HA 0.469 4.819 4.350 0.000 0.000 0.286 56 T C -0.914 173.761 174.700 -0.041 0.000 1.027 56 T CA -0.586 61.441 62.100 -0.122 0.000 1.063 56 T CB 0.475 69.318 68.868 -0.041 0.000 1.440 56 T HN -0.131 nan 8.240 nan 0.000 0.505 57 F N 0.903 120.802 119.950 -0.085 0.000 2.496 57 F HA 0.624 5.151 4.527 0.000 0.000 0.344 57 F C 0.638 176.413 175.800 -0.041 0.000 1.155 57 F CA -0.786 57.161 58.000 -0.088 0.000 1.302 57 F CB -1.333 37.667 39.000 0.000 0.000 1.159 57 F HN 1.003 nan 8.300 nan 0.000 0.595 58 G N 1.823 110.732 108.800 0.182 0.000 2.617 58 G HA2 0.193 4.153 3.960 0.000 0.000 0.686 58 G HA3 0.193 4.153 3.960 0.000 0.000 0.686 58 G C -3.376 171.501 174.900 -0.039 0.000 1.214 58 G CA -0.908 44.210 45.100 0.030 0.000 0.796 58 G HN 0.808 nan 8.290 nan 0.000 0.654 59 P HA 0.597 nan 4.420 nan 0.000 0.279 59 P C -0.225 176.933 177.300 -0.236 0.000 1.252 59 P CA -0.541 62.349 63.100 -0.349 0.000 0.811 59 P CB 1.679 32.793 31.700 -0.976 0.000 1.035 60 V N 1.835 121.635 119.914 -0.189 0.000 2.260 60 V HA 0.245 4.365 4.120 0.000 0.000 0.263 60 V C -2.248 173.784 176.094 -0.103 0.000 1.036 60 V CA -1.760 60.472 62.300 -0.113 0.000 0.874 60 V CB 0.745 32.487 31.823 -0.135 0.000 1.116 60 V HN 0.533 nan 8.190 nan 0.000 0.454 61 P HA 0.445 nan 4.420 nan 0.000 0.282 61 P C -0.698 176.597 177.300 -0.009 0.000 1.262 61 P CA -0.040 63.019 63.100 -0.069 0.000 0.773 61 P CB 1.230 32.866 31.700 -0.107 0.000 0.879 62 M N 1.362 120.960 119.600 -0.004 0.000 2.550 62 M HA 0.279 4.759 4.480 0.000 0.000 0.292 62 M C -0.209 176.089 176.300 -0.004 0.000 1.221 62 M CA -0.504 54.797 55.300 0.001 0.000 0.873 62 M CB 2.759 35.360 32.600 0.002 0.000 1.727 62 M HN 0.074 nan 8.290 nan 0.000 0.459 63 T N 1.589 116.135 114.554 -0.013 0.000 2.737 63 T HA 0.246 4.596 4.350 0.000 0.000 0.296 63 T C 0.680 175.361 174.700 -0.031 0.000 0.922 63 T CA -0.214 61.868 62.100 -0.030 0.000 1.079 63 T CB 0.723 69.568 68.868 -0.038 0.000 0.892 63 T HN 0.442 nan 8.240 nan 0.000 0.514 64 V N 3.620 123.510 119.914 -0.041 0.000 3.645 64 V HA 0.280 4.400 4.120 0.000 0.000 0.275 64 V C 0.883 176.960 176.094 -0.030 0.000 1.356 64 V CA 0.348 62.632 62.300 -0.026 0.000 1.051 64 V CB -0.102 31.707 31.823 -0.023 0.000 0.828 64 V HN 0.926 nan 8.190 nan 0.000 0.441 65 N N -0.893 117.775 118.700 -0.054 0.000 2.704 65 N HA 0.306 5.046 4.740 0.000 0.000 0.226 65 N C 0.722 176.192 175.510 -0.067 0.000 1.368 65 N CA 0.450 53.471 53.050 -0.049 0.000 1.385 65 N CB 0.971 39.433 38.487 -0.041 0.000 1.500 65 N HN 0.256 nan 8.380 nan 0.000 0.580 66 G N -0.442 108.318 108.800 -0.068 0.000 2.234 66 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 66 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 66 G C 0.108 174.945 174.900 -0.105 0.000 0.987 66 G CA 0.454 45.515 45.100 -0.064 0.000 0.625 66 G HN 0.256 nan 8.290 nan 0.000 0.532 67 V N 2.916 122.714 119.914 -0.194 0.000 2.372 67 V HA 0.318 4.438 4.120 0.000 0.000 0.261 67 V C 0.901 176.886 176.094 -0.181 0.000 1.055 67 V CA -0.338 61.726 62.300 -0.394 0.000 0.930 67 V CB 1.003 32.538 31.823 -0.480 0.000 1.031 67 V HN 0.327 nan 8.190 nan 0.000 0.479 68 K N 3.092 123.447 120.400 -0.074 0.000 2.168 68 K HA 0.463 4.783 4.320 0.000 0.000 0.258 68 K C 1.252 177.886 176.600 0.057 0.000 1.010 68 K CA 0.298 56.594 56.287 0.014 0.000 0.929 68 K CB 0.698 33.224 32.500 0.045 0.000 0.998 68 K HN 0.966 nan 8.250 nan 0.000 0.479 69 G N 1.026 109.868 108.800 0.070 0.000 2.168 69 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 69 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 69 G C 0.073 175.017 174.900 0.073 0.000 0.997 69 G CA 0.030 45.189 45.100 0.098 0.000 0.708 69 G HN 0.400 nan 8.290 nan 0.000 0.520 70 L N -0.040 121.203 121.223 0.033 0.000 2.436 70 L HA 0.398 4.738 4.340 0.000 0.000 0.265 70 L C 0.802 177.682 176.870 0.017 0.000 1.168 70 L CA -0.545 54.310 54.840 0.025 0.000 0.815 70 L CB 0.685 42.743 42.059 -0.001 0.000 1.109 70 L HN 0.034 nan 8.230 nan 0.000 0.462 71 E N 1.026 121.242 120.200 0.025 0.000 2.130 71 E HA 0.170 4.520 4.350 0.000 0.000 0.284 71 E C 0.455 177.052 176.600 -0.006 0.000 1.018 71 E CA -0.093 56.313 56.400 0.009 0.000 0.817 71 E CB 1.843 31.567 29.700 0.041 0.000 1.078 71 E HN 0.695 nan 8.360 nan 0.000 0.396 72 A N 5.779 128.577 122.820 -0.037 0.000 1.903 72 A HA -0.264 4.056 4.320 0.000 0.000 0.219 72 A C 1.899 179.452 177.584 -0.052 0.000 1.191 72 A CA 1.591 53.593 52.037 -0.059 0.000 0.638 72 A CB -0.222 18.715 19.000 -0.105 0.000 0.823 72 A HN 0.661 nan 8.150 nan 0.000 0.451 73 R N -1.167 119.309 120.500 -0.041 0.000 2.127 73 R HA -0.097 4.243 4.340 0.000 0.000 0.238 73 R C 2.198 178.534 176.300 0.060 0.000 1.134 73 R CA 1.575 57.683 56.100 0.013 0.000 0.975 73 R CB -0.238 30.101 30.300 0.065 0.000 0.865 73 R HN 0.442 nan 8.270 nan 0.000 0.447 74 R N -0.152 120.379 120.500 0.052 0.000 2.276 74 R HA 0.129 4.469 4.340 0.000 0.000 0.196 74 R C 0.104 176.437 176.300 0.054 0.000 0.961 74 R CA 0.295 56.436 56.100 0.067 0.000 1.024 74 R CB 0.425 30.764 30.300 0.066 0.000 0.940 74 R HN -0.004 nan 8.270 nan 0.000 0.480 75 I N 2.101 122.688 120.570 0.027 0.000 2.325 75 I HA 0.118 4.288 4.170 0.000 0.000 0.291 75 I C -0.040 176.084 176.117 0.012 0.000 1.019 75 I CA -0.467 60.844 61.300 0.018 0.000 1.302 75 I CB 1.259 39.260 38.000 0.002 0.000 1.401 75 I HN -0.039 nan 8.210 nan 0.000 0.485 76 K N 4.438 124.857 120.400 0.032 0.000 2.270 76 K HA 0.287 4.607 4.320 0.000 0.000 0.276 76 K C -0.190 176.417 176.600 0.013 0.000 1.023 76 K CA -0.466 55.841 56.287 0.034 0.000 0.955 76 K CB 1.624 34.166 32.500 0.070 0.000 0.975 76 K HN 0.325 nan 8.250 nan 0.000 0.471 77 V N 2.813 122.724 119.914 -0.004 0.000 2.811 77 V HA 0.098 4.218 4.120 0.000 0.000 0.302 77 V C -0.430 175.666 176.094 0.004 0.000 1.063 77 V CA 0.509 62.800 62.300 -0.015 0.000 1.088 77 V CB 1.021 32.818 31.823 -0.044 0.000 0.982 77 V HN 0.636 nan 8.190 nan 0.000 0.485 78 K N 3.650 124.050 120.400 0.000 0.000 2.523 78 K HA 0.379 4.699 4.320 0.000 0.000 0.257 78 K C -1.105 175.500 176.600 0.008 0.000 0.932 78 K CA -0.630 55.663 56.287 0.011 0.000 0.812 78 K CB 1.534 34.045 32.500 0.019 0.000 1.326 78 K HN 0.731 nan 8.250 nan 0.000 0.433 79 D N 1.489 121.894 120.400 0.008 0.000 2.493 79 D HA 0.304 4.944 4.640 0.000 0.000 0.240 79 D C 1.038 177.368 176.300 0.049 0.000 1.142 79 D CA 2.438 56.443 54.000 0.009 0.000 0.872 79 D CB 0.502 41.307 40.800 0.007 0.000 1.173 79 D HN 0.673 nan 8.370 nan 0.000 0.467 80 G N 3.403 112.262 108.800 0.097 0.000 2.179 80 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 80 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 80 G C 0.654 175.694 174.900 0.234 0.000 0.977 80 G CA 0.284 45.515 45.100 0.218 0.000 0.641 80 G HN 0.626 nan 8.290 nan 0.000 0.533 81 M N 0.646 120.335 119.600 0.148 0.000 2.290 81 M HA 0.331 4.811 4.480 0.000 0.000 0.356 81 M C 0.150 176.564 176.300 0.190 0.000 1.448 81 M CA 0.721 56.091 55.300 0.116 0.000 0.993 81 M CB 0.231 32.865 32.600 0.057 0.000 1.934 81 M HN 0.051 nan 8.290 nan 0.000 0.461 82 K N 6.105 126.570 120.400 0.107 0.000 2.299 82 K HA 0.484 4.804 4.320 0.000 0.000 0.268 82 K C -1.285 175.340 176.600 0.041 0.000 1.075 82 K CA 0.110 56.443 56.287 0.077 0.000 0.936 82 K CB 0.411 32.902 32.500 -0.016 0.000 1.228 82 K HN 0.544 nan 8.250 nan 0.000 0.454 83 I N 2.437 123.050 120.570 0.071 0.000 2.377 83 I HA 0.330 4.500 4.170 0.000 0.000 0.293 83 I C -0.106 175.982 176.117 -0.049 0.000 0.987 83 I CA -0.558 60.780 61.300 0.063 0.000 1.185 83 I CB 1.669 39.776 38.000 0.178 0.000 1.341 83 I HN 0.458 nan 8.210 nan 0.000 0.455 84 E N 4.877 125.023 120.200 -0.090 0.000 2.367 84 E HA 0.528 4.878 4.350 0.000 0.000 0.273 84 E C -1.062 175.445 176.600 -0.155 0.000 0.903 84 E CA -1.081 55.185 56.400 -0.223 0.000 0.764 84 E CB 2.103 31.696 29.700 -0.178 0.000 1.252 84 E HN 0.421 nan 8.360 nan 0.000 0.446 85 R N 1.181 121.536 120.500 -0.242 0.000 2.637 85 R HA 0.270 4.610 4.340 0.000 0.000 0.269 85 R C -0.044 176.207 176.300 -0.082 0.000 1.089 85 R CA -0.060 55.945 56.100 -0.158 0.000 1.177 85 R CB 0.561 30.689 30.300 -0.286 0.000 1.091 85 R HN 0.599 nan 8.270 nan 0.000 0.540 86 Q N -1.022 118.771 119.800 -0.012 0.000 2.685 86 Q HA 0.432 4.772 4.340 0.000 0.000 0.301 86 Q C -0.596 175.454 176.000 0.082 0.000 0.924 86 Q CA -1.157 54.664 55.803 0.029 0.000 0.755 86 Q CB 0.857 29.616 28.738 0.034 0.000 1.470 86 Q HN 0.618 nan 8.270 nan 0.000 0.434 87 G N -0.375 108.479 108.800 0.090 0.000 2.690 87 G HA2 0.024 3.984 3.960 0.000 0.000 0.239 87 G HA3 0.024 3.984 3.960 0.000 0.000 0.239 87 G C -0.514 174.499 174.900 0.187 0.000 1.233 87 G CA -0.272 44.894 45.100 0.110 0.000 0.847 87 G HN 0.671 nan 8.290 nan 0.000 0.588 88 Y N -0.381 119.886 120.300 -0.054 0.000 2.242 88 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 88 Y C 1.654 177.700 175.900 0.243 0.000 1.137 88 Y CA 0.814 58.903 58.100 -0.017 0.000 1.181 88 Y CB 0.234 38.570 38.460 -0.206 0.000 0.989 88 Y HN 0.469 nan 8.280 nan 0.000 0.527 89 Y N -0.105 120.320 120.300 0.210 0.000 2.571 89 Y HA 0.130 4.680 4.550 0.000 0.000 0.275 89 Y C -0.320 175.727 175.900 0.244 0.000 1.179 89 Y CA -0.994 57.210 58.100 0.173 0.000 1.242 89 Y CB -0.628 37.923 38.460 0.152 0.000 1.126 89 Y HN -0.058 nan 8.280 nan 0.000 0.524 90 D N 1.695 122.312 120.400 0.362 0.000 2.325 90 D HA 0.169 4.809 4.640 0.000 0.000 0.251 90 D C -0.019 176.487 176.300 0.344 0.000 1.196 90 D CA 0.126 54.315 54.000 0.316 0.000 0.866 90 D CB 0.377 41.277 40.800 0.166 0.000 1.101 90 D HN 0.178 nan 8.370 nan 0.000 0.476 91 F N -0.008 120.005 119.950 0.105 0.000 2.541 91 F HA 0.520 5.047 4.527 0.000 0.000 0.331 91 F C 0.257 176.135 175.800 0.130 0.000 1.057 91 F CA -1.371 56.691 58.000 0.104 0.000 0.975 91 F CB 0.910 39.956 39.000 0.076 0.000 1.246 91 F HN 0.154 nan 8.300 nan 0.000 0.484 92 H N 0.475 119.546 119.070 0.001 0.000 2.551 92 H HA 0.260 4.816 4.556 0.000 0.000 0.358 92 H C 0.085 175.344 175.328 -0.116 0.000 1.151 92 H CA -0.080 55.908 56.048 -0.100 0.000 1.374 92 H CB 1.647 31.408 29.762 -0.001 0.000 1.473 92 H HN 0.890 nan 8.280 nan 0.000 0.574 93 E N 0.853 120.629 120.200 -0.706 0.000 2.489 93 E HA 0.083 4.433 4.350 0.000 0.000 0.204 93 E C -0.375 176.013 176.600 -0.353 0.000 1.006 93 E CA 0.060 56.197 56.400 -0.439 0.000 0.936 93 E CB 0.600 30.070 29.700 -0.383 0.000 1.002 93 E HN 0.635 nan 8.360 nan 0.000 0.488 102 I N 1.783 122.359 120.570 0.010 0.000 2.533 102 I HA 0.129 4.299 4.170 0.000 0.000 0.284 102 I C 0.782 176.906 176.117 0.012 0.000 1.109 102 I CA 0.266 61.571 61.300 0.009 0.000 1.412 102 I CB 0.802 38.804 38.000 0.003 0.000 1.396 102 I HN 0.373 nan 8.210 nan 0.000 0.543 103 E N 6.768 126.978 120.200 0.017 0.000 2.249 103 E HA 0.368 4.718 4.350 0.000 0.000 0.280 103 E C -0.704 175.904 176.600 0.013 0.000 1.016 103 E CA -0.792 55.621 56.400 0.022 0.000 0.830 103 E CB 0.942 30.667 29.700 0.041 0.000 1.081 103 E HN 0.423 nan 8.360 nan 0.000 0.395 104 R N 2.391 122.896 120.500 0.008 0.000 2.343 104 R HA 0.377 4.717 4.340 0.000 0.000 0.320 104 R C -1.220 175.081 176.300 0.002 0.000 0.956 104 R CA -0.516 55.582 56.100 -0.004 0.000 0.836 104 R CB 1.924 32.214 30.300 -0.017 0.000 1.151 104 R HN 0.235 nan 8.270 nan 0.000 0.450 105 V N 4.962 124.877 119.914 0.002 0.000 2.487 105 V HA 0.511 4.631 4.120 0.000 0.000 0.298 105 V C -0.908 175.188 176.094 0.003 0.000 1.028 105 V CA -0.607 61.704 62.300 0.019 0.000 0.860 105 V CB 1.963 33.826 31.823 0.067 0.000 0.991 105 V HN 0.448 nan 8.190 nan 0.000 0.427 106 V N 6.957 126.872 119.914 0.003 0.000 2.472 106 V HA 0.741 4.861 4.120 0.000 0.000 0.290 106 V C -0.131 175.982 176.094 0.032 0.000 1.037 106 V CA -0.240 62.058 62.300 -0.003 0.000 0.908 106 V CB 1.633 33.439 31.823 -0.027 0.000 0.985 106 V HN 0.764 nan 8.190 nan 0.000 0.454 107 V N 2.625 122.570 119.914 0.052 0.000 3.178 107 V HA 0.369 4.489 4.120 0.000 0.000 0.302 107 V C 0.057 176.204 176.094 0.089 0.000 1.262 107 V CA -0.409 61.928 62.300 0.061 0.000 1.030 107 V CB 2.668 34.525 31.823 0.057 0.000 1.074 107 V HN 0.896 nan 8.190 nan 0.000 0.438 108 D N 1.091 121.525 120.400 0.057 0.000 2.120 108 D HA -0.078 4.562 4.640 0.000 0.000 0.202 108 D C 1.401 177.750 176.300 0.081 0.000 0.972 108 D CA 2.048 56.089 54.000 0.069 0.000 0.837 108 D CB 0.610 41.322 40.800 -0.147 0.000 0.989 108 D HN 0.494 nan 8.370 nan 0.000 0.469 109 V N -1.941 117.981 119.914 0.012 0.000 3.371 109 V HA 0.570 4.690 4.120 0.000 0.000 0.246 109 V C 0.220 176.332 176.094 0.030 0.000 1.303 109 V CA 0.943 63.258 62.300 0.026 0.000 1.156 109 V CB 0.216 32.012 31.823 -0.044 0.000 0.929 109 V HN 0.162 nan 8.190 nan 0.000 0.459 110 A N 1.103 123.933 122.820 0.018 0.000 1.758 110 A HA -0.125 4.195 4.320 0.000 0.000 0.226 110 A C -0.411 177.165 177.584 -0.014 0.000 1.327 110 A CA 0.992 53.033 52.037 0.007 0.000 0.681 110 A CB -2.427 16.588 19.000 0.024 0.000 1.173 110 A HN 0.903 nan 8.150 nan 0.000 0.234 111 I N 2.784 123.344 120.570 -0.017 0.000 2.312 111 I HA 0.390 4.560 4.170 0.000 0.000 0.290 111 I C 0.442 176.545 176.117 -0.022 0.000 1.008 111 I CA -0.378 60.907 61.300 -0.026 0.000 1.226 111 I CB 1.286 39.267 38.000 -0.032 0.000 1.371 111 I HN 0.506 nan 8.210 nan 0.000 0.468 112 I N 6.464 127.017 120.570 -0.028 0.000 2.297 112 I HA 0.572 4.742 4.170 0.000 0.000 0.291 112 I C 0.564 176.666 176.117 -0.024 0.000 1.033 112 I CA -0.175 61.108 61.300 -0.029 0.000 1.253 112 I CB 0.722 38.700 38.000 -0.036 0.000 1.396 112 I HN 0.820 nan 8.210 nan 0.000 0.476 113 G N 3.653 112.438 108.800 -0.026 0.000 3.226 113 G HA2 0.040 4.000 3.960 0.000 0.000 0.685 113 G HA3 0.040 4.000 3.960 0.000 0.000 0.685 113 G C -0.020 174.863 174.900 -0.028 0.000 1.207 113 G CA -0.493 44.590 45.100 -0.028 0.000 0.877 113 G HN 0.917 nan 8.290 nan 0.000 0.585 114 G N 0.554 109.327 108.800 -0.045 0.000 3.805 114 G HA2 0.656 4.616 3.960 0.000 0.000 0.290 114 G HA3 0.656 4.616 3.960 0.000 0.000 0.290 114 G C 0.937 175.822 174.900 -0.025 0.000 1.077 114 G CA 0.991 46.063 45.100 -0.047 0.000 0.852 114 G HN 1.298 nan 8.290 nan 0.000 0.531 115 G N 0.776 109.582 108.800 0.010 0.000 2.516 115 G HA2 0.421 4.381 3.960 0.000 0.000 0.276 115 G HA3 0.421 4.381 3.960 0.000 0.000 0.276 115 G C -0.461 174.481 174.900 0.071 0.000 1.390 115 G CA -0.653 44.481 45.100 0.056 0.000 1.050 115 G HN -0.028 nan 8.290 nan 0.000 0.519 116 P HA -0.185 nan 4.420 nan 0.000 0.216 116 P C 1.898 179.312 177.300 0.190 0.000 1.150 116 P CA 2.239 65.454 63.100 0.191 0.000 0.843 116 P CB -0.045 31.814 31.700 0.266 0.000 0.787 117 A N 0.394 123.275 122.820 0.102 0.000 1.858 117 A HA -0.069 4.251 4.320 0.000 0.000 0.216 117 A C 2.657 180.228 177.584 -0.021 0.000 1.190 117 A CA 2.231 54.277 52.037 0.015 0.000 0.617 117 A CB -1.934 17.071 19.000 0.008 0.000 0.827 117 A HN 0.282 nan 8.150 nan 0.000 0.443 118 G N 0.087 108.885 108.800 -0.002 0.000 2.459 118 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 118 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 118 G C 1.534 176.418 174.900 -0.028 0.000 1.183 118 G CA 1.242 46.328 45.100 -0.023 0.000 0.776 118 G HN 0.482 nan 8.290 nan 0.000 0.552 119 I N 1.417 121.991 120.570 0.007 0.000 2.163 119 I HA -0.110 4.060 4.170 0.000 0.000 0.243 119 I C 3.128 179.255 176.117 0.018 0.000 1.085 119 I CA 1.064 62.377 61.300 0.021 0.000 1.347 119 I CB -0.684 37.350 38.000 0.056 0.000 1.044 119 I HN 0.240 nan 8.210 nan 0.000 0.408 120 G N 0.721 109.537 108.800 0.027 0.000 2.529 120 G HA2 -0.338 3.622 3.960 0.000 0.000 0.219 120 G HA3 -0.338 3.622 3.960 0.000 0.000 0.219 120 G C 1.857 176.590 174.900 -0.278 0.000 1.177 120 G CA 1.175 46.136 45.100 -0.231 0.000 0.773 120 G HN 0.519 nan 8.290 nan 0.000 0.573 121 A N 1.108 123.799 122.820 -0.215 0.000 1.883 121 A HA 0.199 4.519 4.320 0.000 0.000 0.217 121 A C 2.874 180.357 177.584 -0.168 0.000 1.186 121 A CA 2.673 54.587 52.037 -0.206 0.000 0.624 121 A CB -0.967 17.940 19.000 -0.155 0.000 0.822 121 A HN 0.991 nan 8.150 nan 0.000 0.444 122 A N -0.385 122.364 122.820 -0.120 0.000 1.902 122 A HA -0.058 4.262 4.320 0.000 0.000 0.217 122 A C 2.207 179.724 177.584 -0.112 0.000 1.181 122 A CA 1.543 53.519 52.037 -0.102 0.000 0.623 122 A CB -0.630 18.329 19.000 -0.069 0.000 0.818 122 A HN 0.483 nan 8.150 nan 0.000 0.443 123 L N -1.020 120.144 121.223 -0.099 0.000 1.989 123 L HA -0.230 4.110 4.340 0.000 0.000 0.211 123 L C 2.718 179.510 176.870 -0.129 0.000 1.071 123 L CA 1.902 56.690 54.840 -0.088 0.000 0.749 123 L CB -0.571 41.471 42.059 -0.027 0.000 0.890 123 L HN 0.477 nan 8.230 nan 0.000 0.431 124 E N 0.685 120.783 120.200 -0.170 0.000 2.049 124 E HA -0.242 4.108 4.350 0.000 0.000 0.198 124 E C 2.134 178.635 176.600 -0.166 0.000 1.007 124 E CA 1.682 57.981 56.400 -0.168 0.000 0.809 124 E CB -0.335 29.226 29.700 -0.232 0.000 0.749 124 E HN 0.364 nan 8.360 nan 0.000 0.450 125 L N 0.250 121.367 121.223 -0.176 0.000 2.156 125 L HA -0.149 4.191 4.340 0.000 0.000 0.208 125 L C 2.539 179.277 176.870 -0.221 0.000 1.095 125 L CA 1.449 56.175 54.840 -0.190 0.000 0.770 125 L CB -0.527 41.421 42.059 -0.186 0.000 0.914 125 L HN 0.332 nan 8.230 nan 0.000 0.439 126 Q N -0.596 119.082 119.800 -0.204 0.000 2.482 126 Q HA -0.150 4.190 4.340 0.000 0.000 0.209 126 Q C 1.658 177.481 176.000 -0.296 0.000 0.961 126 Q CA 0.436 56.116 55.803 -0.206 0.000 0.945 126 Q CB -0.209 28.439 28.738 -0.150 0.000 1.012 126 Q HN 0.539 nan 8.270 nan 0.000 0.515 127 Q N -0.164 119.386 119.800 -0.418 0.000 2.152 127 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 127 Q C 0.374 175.742 176.000 -1.053 0.000 0.985 127 Q CA 1.917 57.258 55.803 -0.771 0.000 0.863 127 Q CB 0.034 28.189 28.738 -0.971 0.000 0.904 127 Q HN 0.644 nan 8.270 nan 0.000 0.422 128 Y N -3.029 117.061 120.300 -0.349 0.000 2.449 128 Y HA 0.223 4.773 4.550 0.000 0.000 0.278 128 Y C 0.001 175.668 175.900 -0.389 0.000 1.066 128 Y CA -0.513 57.293 58.100 -0.490 0.000 1.166 128 Y CB 0.808 38.546 38.460 -1.205 0.000 1.346 128 Y HN -0.071 nan 8.280 nan 0.000 0.562 129 L N 0.246 121.331 121.223 -0.230 0.000 2.304 129 L HA 0.609 4.949 4.340 0.000 0.000 0.268 129 L C 0.119 176.899 176.870 -0.149 0.000 1.010 129 L CA -0.591 54.116 54.840 -0.221 0.000 0.813 129 L CB 1.549 43.378 42.059 -0.383 0.000 1.315 129 L HN -0.112 nan 8.230 nan 0.000 0.445 130 T N 1.590 116.080 114.554 -0.106 0.000 2.767 130 T HA 0.643 4.993 4.350 0.000 0.000 0.284 130 T C -0.295 174.373 174.700 -0.054 0.000 0.973 130 T CA -0.504 61.561 62.100 -0.059 0.000 0.996 130 T CB 1.215 70.075 68.868 -0.014 0.000 0.927 130 T HN 0.452 nan 8.240 nan 0.000 0.456 131 V N 0.097 119.986 119.914 -0.042 0.000 2.864 131 V HA 0.999 5.119 4.120 0.000 0.000 0.314 131 V C -0.329 175.784 176.094 0.032 0.000 1.073 131 V CA -1.562 60.724 62.300 -0.024 0.000 0.956 131 V CB 1.546 33.334 31.823 -0.058 0.000 1.023 131 V HN 1.001 nan 8.190 nan 0.000 0.435 132 A N 3.848 126.701 122.820 0.056 0.000 2.260 132 A HA 0.785 5.105 4.320 0.000 0.000 0.314 132 A C -0.788 176.851 177.584 0.091 0.000 1.257 132 A CA -0.497 51.620 52.037 0.132 0.000 0.871 132 A CB 0.889 19.937 19.000 0.080 0.000 1.166 132 A HN 1.204 nan 8.150 nan 0.000 0.522 133 L N 4.385 125.684 121.223 0.127 0.000 2.264 133 L HA 0.538 4.879 4.340 0.000 0.000 0.287 133 L C -0.701 176.239 176.870 0.117 0.000 1.039 133 L CA -0.131 54.749 54.840 0.068 0.000 0.829 133 L CB 0.310 42.379 42.059 0.016 0.000 1.211 133 L HN 0.584 nan 8.230 nan 0.000 0.427 134 I N 4.341 124.945 120.570 0.058 0.000 2.336 134 I HA 0.464 4.634 4.170 0.000 0.000 0.292 134 I C -0.405 175.712 176.117 0.001 0.000 0.991 134 I CA -0.437 60.890 61.300 0.046 0.000 1.227 134 I CB 1.628 39.613 38.000 -0.025 0.000 1.366 134 I HN 0.547 nan 8.210 nan 0.000 0.466 135 E N 5.114 125.310 120.200 -0.006 0.000 2.291 135 E HA 0.144 4.494 4.350 0.000 0.000 0.276 135 E C 0.054 176.602 176.600 -0.087 0.000 0.896 135 E CA -0.576 55.779 56.400 -0.074 0.000 0.774 135 E CB 1.297 30.920 29.700 -0.128 0.000 1.227 135 E HN 0.638 nan 8.360 nan 0.000 0.413 136 E N 3.627 123.767 120.200 -0.100 0.000 2.482 136 E HA -0.065 4.285 4.350 0.000 0.000 0.196 136 E C 1.236 177.745 176.600 -0.152 0.000 1.047 136 E CA 0.257 56.607 56.400 -0.083 0.000 0.869 136 E CB 0.212 29.886 29.700 -0.044 0.000 0.836 136 E HN 0.307 nan 8.360 nan 0.000 0.520 137 R N -0.167 120.150 120.500 -0.304 0.000 2.276 137 R HA 0.115 4.455 4.340 0.000 0.000 0.196 137 R C 1.443 177.404 176.300 -0.565 0.000 0.961 137 R CA 1.043 56.801 56.100 -0.571 0.000 1.024 137 R CB 0.130 29.826 30.300 -1.007 0.000 0.940 137 R HN 0.382 nan 8.270 nan 0.000 0.480 138 G N -0.670 107.953 108.800 -0.294 0.000 2.284 138 G HA2 -0.292 3.668 3.960 0.000 0.000 0.247 138 G HA3 -0.292 3.668 3.960 0.000 0.000 0.247 138 G C -0.176 174.717 174.900 -0.011 0.000 1.012 138 G CA 0.647 45.694 45.100 -0.087 0.000 0.618 138 G HN 0.431 nan 8.290 nan 0.000 0.521 139 W N -1.735 119.482 121.300 -0.137 0.000 2.902 139 W HA 0.812 5.472 4.660 0.000 0.000 0.346 139 W C 0.090 176.407 176.519 -0.337 0.000 1.139 139 W CA -1.499 55.641 57.345 -0.342 0.000 1.139 139 W CB 0.645 29.749 29.460 -0.593 0.000 1.439 139 W HN 0.119 nan 8.180 nan 0.000 0.558 140 L N 2.471 123.575 121.223 -0.198 0.000 2.640 140 L HA 0.452 4.792 4.340 0.000 0.000 0.230 140 L C 1.186 177.994 176.870 -0.104 0.000 1.123 140 L CA 0.229 54.959 54.840 -0.183 0.000 0.900 140 L CB -0.753 41.199 42.059 -0.177 0.000 1.146 140 L HN 0.801 nan 8.230 nan 0.000 0.484 141 G N -1.195 107.593 108.800 -0.019 0.000 2.479 141 G HA2 0.393 4.353 3.960 0.000 0.000 0.275 141 G HA3 0.393 4.353 3.960 0.000 0.000 0.275 141 G C 0.466 175.494 174.900 0.213 0.000 1.421 141 G CA 0.109 45.281 45.100 0.120 0.000 1.059 141 G HN 0.378 nan 8.290 nan 0.000 0.535 142 G N -1.590 107.345 108.800 0.225 0.000 3.414 142 G HA2 0.288 4.248 3.960 0.000 0.000 0.189 142 G HA3 0.288 4.248 3.960 0.000 0.000 0.189 142 G C 0.681 175.781 174.900 0.334 0.000 1.329 142 G CA 0.832 46.063 45.100 0.220 0.000 0.851 142 G HN 0.521 nan 8.290 nan 0.000 0.671 143 D N -0.706 119.840 120.400 0.243 0.000 2.309 143 D HA -0.052 4.588 4.640 0.000 0.000 0.212 143 D C 2.276 178.672 176.300 0.160 0.000 0.968 143 D CA 0.764 54.909 54.000 0.241 0.000 0.882 143 D CB -0.026 40.926 40.800 0.253 0.000 0.918 143 D HN 0.215 nan 8.370 nan 0.000 0.503 144 M N -0.852 118.754 119.600 0.010 0.000 2.229 144 M HA -0.083 4.398 4.480 0.000 0.000 0.264 144 M C 1.646 177.909 176.300 -0.063 0.000 1.063 144 M CA 0.950 56.073 55.300 -0.295 0.000 1.114 144 M CB -0.139 32.199 32.600 -0.437 0.000 1.387 144 M HN 0.316 nan 8.290 nan 0.000 0.420 145 W N 0.373 121.588 121.300 -0.142 0.000 2.961 145 W HA -0.103 4.557 4.660 0.000 0.000 0.240 145 W C 0.214 176.543 176.519 -0.318 0.000 1.305 145 W CA 0.345 57.541 57.345 -0.248 0.000 1.465 145 W CB 0.307 29.584 29.460 -0.305 0.000 1.135 145 W HN 0.200 nan 8.180 nan 0.000 0.688 146 L N 0.385 121.523 121.223 -0.142 0.000 2.607 146 L HA 0.104 4.444 4.340 0.000 0.000 0.228 146 L C 1.695 178.463 176.870 -0.169 0.000 1.123 146 L CA 1.055 55.784 54.840 -0.186 0.000 0.890 146 L CB -0.387 41.660 42.059 -0.019 0.000 1.103 146 L HN -0.187 nan 8.230 nan 0.000 0.468 147 K N -0.631 119.663 120.400 -0.175 0.000 2.267 147 K HA 0.394 4.714 4.320 0.000 0.000 0.213 147 K C 0.830 177.335 176.600 -0.158 0.000 1.060 147 K CA 0.601 56.818 56.287 -0.117 0.000 0.935 147 K CB -0.040 32.434 32.500 -0.043 0.000 1.096 147 K HN 0.086 nan 8.250 nan 0.000 0.468 148 G N 2.237 110.912 108.800 -0.208 0.000 2.372 148 G HA2 -0.251 3.709 3.960 0.000 0.000 0.290 148 G HA3 -0.251 3.709 3.960 0.000 0.000 0.290 148 G C -0.485 174.319 174.900 -0.161 0.000 0.965 148 G CA 0.407 45.380 45.100 -0.211 0.000 1.263 148 G HN 0.175 nan 8.290 nan 0.000 0.498 149 I N -0.655 119.847 120.570 -0.113 0.000 2.769 149 I HA 0.463 4.633 4.170 0.000 0.000 0.298 149 I C 0.277 176.360 176.117 -0.056 0.000 1.128 149 I CA -1.309 59.940 61.300 -0.085 0.000 1.031 149 I CB 1.667 39.633 38.000 -0.057 0.000 1.235 149 I HN 0.071 nan 8.210 nan 0.000 0.423 150 K N 3.755 124.126 120.400 -0.049 0.000 2.527 150 K HA 0.048 4.368 4.320 0.000 0.000 0.278 150 K C -0.809 175.804 176.600 0.022 0.000 0.981 150 K CA 0.323 56.596 56.287 -0.023 0.000 1.009 150 K CB 0.562 33.047 32.500 -0.026 0.000 0.895 150 K HN 0.537 nan 8.250 nan 0.000 0.493 151 Q N 1.939 121.777 119.800 0.063 0.000 2.353 151 Q HA 0.144 4.484 4.340 0.000 0.000 0.268 151 Q C -0.848 175.235 176.000 0.138 0.000 1.045 151 Q CA -0.582 55.306 55.803 0.141 0.000 0.811 151 Q CB 1.501 30.379 28.738 0.234 0.000 1.305 151 Q HN 0.596 nan 8.270 nan 0.000 0.447 152 E N 1.506 121.770 120.200 0.107 0.000 2.428 152 E HA 0.420 4.770 4.350 0.000 0.000 0.257 152 E C 0.566 177.120 176.600 -0.076 0.000 1.197 152 E CA 0.095 56.517 56.400 0.037 0.000 0.974 152 E CB 0.355 30.097 29.700 0.071 0.000 0.976 152 E HN 0.705 nan 8.360 nan 0.000 0.463 153 G N 1.253 109.882 108.800 -0.285 0.000 4.886 153 G HA2 -0.334 3.626 3.960 0.000 0.000 0.305 153 G HA3 -0.334 3.626 3.960 0.000 0.000 0.305 153 G C 0.063 174.353 174.900 -1.016 0.000 1.483 153 G CA 0.154 44.630 45.100 -1.041 0.000 1.029 153 G HN 0.660 nan 8.290 nan 0.000 0.746 154 F N 3.261 122.938 119.950 -0.454 0.000 2.423 154 F HA 0.457 4.984 4.527 0.000 0.000 0.356 154 F C 0.605 176.315 175.800 -0.151 0.000 1.170 154 F CA -0.918 56.940 58.000 -0.237 0.000 1.163 154 F CB 0.220 39.142 39.000 -0.129 0.000 1.318 154 F HN 0.038 nan 8.300 nan 0.000 0.569 155 N N 5.558 124.267 118.700 0.015 0.000 2.543 155 N HA 0.055 4.795 4.740 0.000 0.000 0.289 155 N C -0.295 175.228 175.510 0.021 0.000 1.223 155 N CA 0.348 53.404 53.050 0.009 0.000 1.080 155 N CB 0.367 38.839 38.487 -0.025 0.000 1.450 155 N HN 0.722 nan 8.380 nan 0.000 0.501 156 K N 0.922 121.343 120.400 0.034 0.000 2.639 156 K HA 0.086 4.406 4.320 0.000 0.000 0.279 156 K C -1.797 174.785 176.600 -0.031 0.000 0.976 156 K CA -0.710 55.573 56.287 -0.006 0.000 0.861 156 K CB 1.737 34.231 32.500 -0.010 0.000 1.436 156 K HN 0.074 nan 8.250 nan 0.000 0.400 157 D N 1.203 121.564 120.400 -0.066 0.000 2.488 157 D HA -0.036 4.604 4.640 0.000 0.000 0.238 157 D C 1.077 177.304 176.300 -0.122 0.000 1.138 157 D CA 0.891 54.836 54.000 -0.091 0.000 0.873 157 D CB 1.131 41.865 40.800 -0.110 0.000 1.183 157 D HN 0.488 nan 8.370 nan 0.000 0.458 158 S N 2.973 118.600 115.700 -0.121 0.000 2.369 158 S HA -0.292 4.178 4.470 0.000 0.000 0.225 158 S C 1.744 176.240 174.600 -0.173 0.000 1.043 158 S CA 1.523 59.630 58.200 -0.155 0.000 1.074 158 S CB 0.034 63.150 63.200 -0.141 0.000 0.962 158 S HN 0.480 nan 8.310 nan 0.000 0.433 159 R N 0.191 120.585 120.500 -0.176 0.000 2.189 159 R HA 0.118 4.458 4.340 0.000 0.000 0.218 159 R C 2.490 178.775 176.300 -0.024 0.000 1.074 159 R CA 1.035 57.058 56.100 -0.129 0.000 0.991 159 R CB -0.115 29.927 30.300 -0.431 0.000 0.883 159 R HN 0.357 nan 8.270 nan 0.000 0.457 160 K N 0.102 120.445 120.400 -0.096 0.000 2.097 160 K HA -0.064 4.256 4.320 0.000 0.000 0.205 160 K C 1.878 178.408 176.600 -0.117 0.000 1.050 160 K CA 0.922 57.160 56.287 -0.082 0.000 0.938 160 K CB 0.108 32.552 32.500 -0.093 0.000 0.718 160 K HN -0.040 nan 8.250 nan 0.000 0.442 161 V N 0.421 120.210 119.914 -0.209 0.000 2.295 161 V HA -0.234 3.886 4.120 0.000 0.000 0.246 161 V C 2.125 178.038 176.094 -0.302 0.000 1.049 161 V CA 1.485 63.564 62.300 -0.369 0.000 1.024 161 V CB -0.305 31.068 31.823 -0.750 0.000 0.648 161 V HN 0.087 nan 8.190 nan 0.000 0.447 162 V N -0.056 119.744 119.914 -0.191 0.000 2.287 162 V HA -0.317 3.803 4.120 0.000 0.000 0.248 162 V C 2.448 178.490 176.094 -0.087 0.000 1.053 162 V CA 2.307 64.546 62.300 -0.100 0.000 1.027 162 V CB -0.656 31.215 31.823 0.080 0.000 0.646 162 V HN 0.626 nan 8.190 nan 0.000 0.447 163 E N -0.422 119.765 120.200 -0.022 0.000 2.077 163 E HA -0.275 4.075 4.350 0.000 0.000 0.193 163 E C 2.287 178.849 176.600 -0.063 0.000 0.989 163 E CA 1.422 57.802 56.400 -0.033 0.000 0.800 163 E CB -0.148 29.564 29.700 0.020 0.000 0.746 163 E HN 0.693 nan 8.360 nan 0.000 0.452 164 E N 0.437 120.590 120.200 -0.078 0.000 2.038 164 E HA -0.238 4.112 4.350 0.000 0.000 0.195 164 E C 2.006 178.562 176.600 -0.074 0.000 1.000 164 E CA 0.920 57.275 56.400 -0.076 0.000 0.803 164 E CB 0.097 29.743 29.700 -0.091 0.000 0.750 164 E HN 0.053 nan 8.360 nan 0.000 0.448 165 L N 0.400 121.561 121.223 -0.103 0.000 1.994 165 L HA -0.176 4.164 4.340 0.000 0.000 0.208 165 L C 2.553 179.390 176.870 -0.054 0.000 1.071 165 L CA 1.180 55.977 54.840 -0.071 0.000 0.745 165 L CB -1.153 40.846 42.059 -0.100 0.000 0.892 165 L HN 0.121 nan 8.230 nan 0.000 0.431 166 V N 0.050 119.916 119.914 -0.080 0.000 2.324 166 V HA -0.280 3.840 4.120 0.000 0.000 0.250 166 V C 2.621 178.673 176.094 -0.070 0.000 1.060 166 V CA 1.829 64.078 62.300 -0.085 0.000 1.042 166 V CB -1.556 30.193 31.823 -0.124 0.000 0.650 166 V HN 0.612 nan 8.190 nan 0.000 0.450 167 G N -0.005 108.756 108.800 -0.064 0.000 2.503 167 G HA2 -0.288 3.672 3.960 0.000 0.000 0.221 167 G HA3 -0.288 3.672 3.960 0.000 0.000 0.221 167 G C 1.468 176.342 174.900 -0.044 0.000 1.131 167 G CA 0.899 45.968 45.100 -0.051 0.000 0.756 167 G HN 0.525 nan 8.290 nan 0.000 0.572 168 K N -0.465 119.912 120.400 -0.038 0.000 2.444 168 K HA 0.184 4.504 4.320 0.000 0.000 0.193 168 K C -0.142 176.434 176.600 -0.040 0.000 1.024 168 K CA -0.400 55.868 56.287 -0.031 0.000 1.077 168 K CB 0.262 32.755 32.500 -0.012 0.000 0.833 168 K HN 0.145 nan 8.250 nan 0.000 0.517 169 L N 2.312 123.506 121.223 -0.048 0.000 2.367 169 L HA 0.072 4.412 4.340 0.000 0.000 0.275 169 L C 0.596 177.430 176.870 -0.060 0.000 1.129 169 L CA 0.090 54.896 54.840 -0.057 0.000 0.839 169 L CB 0.037 42.060 42.059 -0.061 0.000 1.133 169 L HN 0.048 nan 8.230 nan 0.000 0.453 170 N N 2.157 120.816 118.700 -0.067 0.000 2.263 170 N HA -0.006 4.734 4.740 0.000 0.000 0.239 170 N C 1.124 176.596 175.510 -0.063 0.000 1.317 170 N CA -0.247 52.763 53.050 -0.067 0.000 0.909 170 N CB 0.424 38.863 38.487 -0.080 0.000 1.171 170 N HN 0.530 nan 8.380 nan 0.000 0.492 171 E N -0.245 119.920 120.200 -0.057 0.000 2.481 171 E HA -0.074 4.276 4.350 0.000 0.000 0.195 171 E C 0.178 176.748 176.600 -0.050 0.000 1.047 171 E CA 0.737 57.105 56.400 -0.052 0.000 0.867 171 E CB -0.718 28.956 29.700 -0.043 0.000 0.858 171 E HN 0.483 nan 8.360 nan 0.000 0.513 172 N N 0.272 118.937 118.700 -0.058 0.000 2.512 172 N HA -0.023 4.717 4.740 0.000 0.000 0.183 172 N C -0.339 175.137 175.510 -0.056 0.000 1.073 172 N CA 0.614 53.628 53.050 -0.060 0.000 0.911 172 N CB 0.221 38.656 38.487 -0.086 0.000 0.964 172 N HN 0.018 nan 8.380 nan 0.000 0.447 173 T N 1.201 115.721 114.554 -0.057 0.000 2.788 173 T HA 0.272 4.623 4.350 0.000 0.000 0.296 173 T C -0.419 174.252 174.700 -0.050 0.000 1.009 173 T CA -0.541 61.530 62.100 -0.047 0.000 0.949 173 T CB 1.376 70.210 68.868 -0.057 0.000 0.946 173 T HN -0.119 nan 8.240 nan 0.000 0.453 174 K N 3.281 123.669 120.400 -0.021 0.000 2.285 174 K HA 0.434 4.754 4.320 0.000 0.000 0.286 174 K C -0.205 176.334 176.600 -0.102 0.000 1.072 174 K CA -0.150 56.085 56.287 -0.087 0.000 0.913 174 K CB 0.493 32.989 32.500 -0.007 0.000 1.067 174 K HN 0.545 nan 8.250 nan 0.000 0.479 175 I N 3.507 123.949 120.570 -0.214 0.000 2.365 175 I HA 0.153 4.323 4.170 0.000 0.000 0.291 175 I C -0.534 175.388 176.117 -0.326 0.000 1.004 175 I CA -0.595 60.611 61.300 -0.156 0.000 1.311 175 I CB 0.571 38.492 38.000 -0.131 0.000 1.401 175 I HN 0.509 nan 8.210 nan 0.000 0.491 176 Y N 6.573 126.844 120.300 -0.047 0.000 2.805 176 Y HA 0.431 4.981 4.550 0.000 0.000 0.339 176 Y C -0.052 175.815 175.900 -0.055 0.000 1.012 176 Y CA -0.534 57.542 58.100 -0.040 0.000 1.262 176 Y CB 0.639 39.082 38.460 -0.028 0.000 1.100 176 Y HN 0.352 nan 8.280 nan 0.000 0.559 177 L N 2.621 123.851 121.223 0.011 0.000 2.453 177 L HA 0.177 4.517 4.340 0.000 0.000 0.261 177 L C 0.726 177.599 176.870 0.005 0.000 1.179 177 L CA -0.315 54.511 54.840 -0.024 0.000 0.813 177 L CB 0.461 42.488 42.059 -0.053 0.000 1.110 177 L HN 0.625 nan 8.230 nan 0.000 0.466 178 E N -0.486 119.697 120.200 -0.029 0.000 2.360 178 E HA -0.193 4.157 4.350 0.000 0.000 0.238 178 E C -0.661 175.952 176.600 0.022 0.000 1.186 178 E CA 0.372 56.770 56.400 -0.005 0.000 0.719 178 E CB -1.839 27.876 29.700 0.025 0.000 1.236 178 E HN 0.636 nan 8.360 nan 0.000 0.386 179 T N 0.867 115.432 114.554 0.018 0.000 2.847 179 T HA 0.316 4.666 4.350 0.000 0.000 0.291 179 T C -0.265 174.440 174.700 0.008 0.000 0.998 179 T CA -0.505 61.617 62.100 0.037 0.000 0.967 179 T CB 1.750 70.672 68.868 0.091 0.000 0.954 179 T HN -0.022 nan 8.240 nan 0.000 0.441 180 S N 2.812 118.518 115.700 0.011 0.000 2.430 180 S HA 0.588 5.058 4.470 0.000 0.000 0.289 180 S C 0.488 175.090 174.600 0.004 0.000 1.143 180 S CA -0.741 57.464 58.200 0.008 0.000 1.067 180 S CB 0.644 63.858 63.200 0.024 0.000 0.964 180 S HN 0.895 nan 8.310 nan 0.000 0.485 181 A N 3.685 126.502 122.820 -0.005 0.000 2.409 181 A HA 0.437 4.757 4.320 0.000 0.000 0.262 181 A C 0.795 178.390 177.584 0.018 0.000 1.113 181 A CA -0.386 51.649 52.037 -0.002 0.000 0.790 181 A CB -0.019 18.969 19.000 -0.019 0.000 1.046 181 A HN 0.959 nan 8.150 nan 0.000 0.496 182 L N 2.186 123.440 121.223 0.053 0.000 2.592 182 L HA 0.375 4.715 4.340 0.000 0.000 0.227 182 L C 1.186 178.098 176.870 0.071 0.000 1.127 182 L CA 0.730 55.619 54.840 0.083 0.000 0.884 182 L CB -0.547 41.589 42.059 0.128 0.000 1.065 182 L HN 1.033 nan 8.230 nan 0.000 0.457 183 G N -0.586 108.211 108.800 -0.005 0.000 2.357 183 G HA2 0.141 4.101 3.960 0.000 0.000 0.289 183 G HA3 0.141 4.101 3.960 0.000 0.000 0.289 183 G C -1.740 172.973 174.900 -0.312 0.000 1.302 183 G CA -0.766 44.206 45.100 -0.214 0.000 0.936 183 G HN -0.291 nan 8.290 nan 0.000 0.513 184 V N 0.135 119.695 119.914 -0.591 0.000 2.588 184 V HA 0.777 4.898 4.120 0.000 0.000 0.304 184 V C -1.098 174.633 176.094 -0.605 0.000 1.042 184 V CA -0.529 61.547 62.300 -0.374 0.000 0.877 184 V CB 1.502 33.203 31.823 -0.202 0.000 0.996 184 V HN 0.679 nan 8.190 nan 0.000 0.425 185 F N 2.164 122.195 119.950 0.136 0.000 2.553 185 F HA 0.407 4.934 4.527 0.000 0.000 0.335 185 F C -0.016 175.840 175.800 0.094 0.000 1.148 185 F CA -0.703 57.354 58.000 0.095 0.000 0.963 185 F CB 1.539 40.566 39.000 0.045 0.000 1.217 185 F HN 0.386 nan 8.300 nan 0.000 0.441 186 D N 3.610 124.131 120.400 0.202 0.000 2.325 186 D HA 0.142 4.782 4.640 0.000 0.000 0.251 186 D C 0.274 176.442 176.300 -0.221 0.000 1.196 186 D CA -0.012 53.952 54.000 -0.060 0.000 0.866 186 D CB 0.984 41.777 40.800 -0.011 0.000 1.101 186 D HN 0.313 nan 8.370 nan 0.000 0.476 187 K N 2.451 122.563 120.400 -0.481 0.000 2.493 187 K HA 0.246 4.567 4.320 0.000 0.000 0.207 187 K C 1.338 177.641 176.600 -0.495 0.000 1.033 187 K CA 0.087 56.054 56.287 -0.533 0.000 1.161 187 K CB 0.527 32.465 32.500 -0.936 0.000 0.873 187 K HN 0.697 nan 8.250 nan 0.000 0.491 188 G N 2.066 110.598 108.800 -0.447 0.000 4.236 188 G HA2 -0.386 3.574 3.960 0.000 0.000 0.222 188 G HA3 -0.386 3.574 3.960 0.000 0.000 0.222 188 G C 1.030 175.746 174.900 -0.308 0.000 1.354 188 G CA 0.442 45.347 45.100 -0.324 0.000 0.966 188 G HN 0.380 nan 8.290 nan 0.000 0.624 189 E N 0.524 120.576 120.200 -0.246 0.000 2.358 189 E HA 0.219 4.569 4.350 0.000 0.000 0.195 189 E C 0.832 177.457 176.600 0.041 0.000 1.010 189 E CA 1.489 57.850 56.400 -0.065 0.000 0.856 189 E CB 0.072 29.813 29.700 0.069 0.000 0.795 189 E HN 0.848 nan 8.360 nan 0.000 0.504 190 Y N -3.230 116.956 120.300 -0.191 0.000 2.750 190 Y HA 0.500 5.050 4.550 0.000 0.000 0.335 190 Y C -1.297 174.422 175.900 -0.302 0.000 1.252 190 Y CA -1.742 56.269 58.100 -0.148 0.000 1.064 190 Y CB 0.356 38.817 38.460 0.002 0.000 1.321 190 Y HN -0.319 nan 8.280 nan 0.000 0.451 191 F N 1.972 122.044 119.950 0.204 0.000 2.443 191 F HA 0.581 5.108 4.527 0.000 0.000 0.335 191 F C -0.469 175.506 175.800 0.292 0.000 1.104 191 F CA -0.895 57.183 58.000 0.131 0.000 1.013 191 F CB 1.862 40.928 39.000 0.110 0.000 1.136 191 F HN 0.483 nan 8.300 nan 0.000 0.470 192 L N 4.513 125.990 121.223 0.423 0.000 2.257 192 L HA 0.583 4.923 4.340 0.000 0.000 0.290 192 L C -0.919 176.177 176.870 0.377 0.000 1.044 192 L CA -0.323 54.760 54.840 0.405 0.000 0.810 192 L CB 0.831 43.097 42.059 0.346 0.000 1.193 192 L HN 0.384 nan 8.230 nan 0.000 0.425 193 V N 7.892 127.957 119.914 0.251 0.000 2.257 193 V HA 0.397 4.517 4.120 0.000 0.000 0.269 193 V C -2.094 174.075 176.094 0.125 0.000 1.040 193 V CA -1.380 61.023 62.300 0.172 0.000 0.813 193 V CB 0.756 32.622 31.823 0.072 0.000 1.065 193 V HN 0.694 nan 8.190 nan 0.000 0.457 194 P HA 0.293 nan 4.420 nan 0.000 0.275 194 P C -0.630 176.700 177.300 0.051 0.000 1.227 194 P CA 0.072 63.231 63.100 0.097 0.000 0.781 194 P CB 2.035 33.806 31.700 0.118 0.000 0.906 195 V N 3.887 123.799 119.914 -0.003 0.000 2.841 195 V HA 0.309 4.429 4.120 0.000 0.000 0.310 195 V C -0.461 175.624 176.094 -0.014 0.000 1.090 195 V CA -0.806 61.474 62.300 -0.033 0.000 0.930 195 V CB 2.834 34.580 31.823 -0.130 0.000 1.014 195 V HN 0.213 nan 8.190 nan 0.000 0.425 196 V N 5.703 125.619 119.914 0.004 0.000 2.409 196 V HA 0.650 4.770 4.120 0.000 0.000 0.291 196 V C -0.115 175.999 176.094 0.033 0.000 1.020 196 V CA -0.667 61.645 62.300 0.021 0.000 0.848 196 V CB 1.664 33.504 31.823 0.027 0.000 0.990 196 V HN 0.798 nan 8.190 nan 0.000 0.430 197 R N 2.865 123.394 120.500 0.047 0.000 2.575 197 R HA 0.609 4.949 4.340 0.000 0.000 0.293 197 R C 0.817 177.150 176.300 0.056 0.000 0.983 197 R CA 0.606 56.744 56.100 0.063 0.000 0.887 197 R CB 1.840 32.203 30.300 0.105 0.000 1.184 197 R HN 0.974 nan 8.270 nan 0.000 0.445 198 G N 4.364 113.195 108.800 0.052 0.000 2.677 198 G HA2 -0.446 3.514 3.960 0.000 0.000 0.321 198 G HA3 -0.446 3.514 3.960 0.000 0.000 0.321 198 G C 0.141 175.067 174.900 0.043 0.000 1.181 198 G CA 1.075 46.203 45.100 0.047 0.000 0.965 198 G HN 0.773 nan 8.290 nan 0.000 0.548 199 D N 0.021 120.445 120.400 0.040 0.000 2.539 199 D HA 0.232 4.872 4.640 0.000 0.000 0.232 199 D C 0.503 176.823 176.300 0.033 0.000 1.256 199 D CA 0.043 54.065 54.000 0.037 0.000 0.810 199 D CB 0.014 40.835 40.800 0.036 0.000 1.090 199 D HN 0.586 nan 8.370 nan 0.000 0.519 200 K N 0.628 121.050 120.400 0.036 0.000 2.218 200 K HA 0.333 4.653 4.320 0.000 0.000 0.276 200 K C -0.474 176.145 176.600 0.030 0.000 1.022 200 K CA -0.906 55.402 56.287 0.034 0.000 0.946 200 K CB 1.816 34.340 32.500 0.041 0.000 1.000 200 K HN 0.088 nan 8.250 nan 0.000 0.468 201 L N 4.317 125.553 121.223 0.022 0.000 2.292 201 L HA 0.391 4.731 4.340 0.000 0.000 0.284 201 L C -0.877 176.000 176.870 0.011 0.000 1.065 201 L CA 0.048 54.897 54.840 0.015 0.000 0.806 201 L CB 0.569 42.633 42.059 0.009 0.000 1.175 201 L HN 0.468 nan 8.230 nan 0.000 0.431 202 I N 4.265 124.834 120.570 -0.003 0.000 2.465 202 I HA 0.368 4.538 4.170 0.000 0.000 0.291 202 I C -0.451 175.645 176.117 -0.034 0.000 1.014 202 I CA -0.507 60.782 61.300 -0.019 0.000 1.093 202 I CB 1.806 39.779 38.000 -0.044 0.000 1.267 202 I HN 0.574 nan 8.210 nan 0.000 0.431 203 E N 6.578 126.766 120.200 -0.019 0.000 2.109 203 E HA 0.485 4.835 4.350 0.000 0.000 0.278 203 E C -0.956 175.637 176.600 -0.012 0.000 0.954 203 E CA -0.446 55.953 56.400 -0.001 0.000 0.779 203 E CB 1.774 31.482 29.700 0.013 0.000 1.093 203 E HN 0.422 nan 8.360 nan 0.000 0.401 204 I N 4.552 125.118 120.570 -0.007 0.000 2.312 204 I HA 0.151 4.321 4.170 0.000 0.000 0.290 204 I C -0.663 175.501 176.117 0.077 0.000 1.008 204 I CA -0.721 60.575 61.300 -0.007 0.000 1.226 204 I CB 0.660 38.616 38.000 -0.073 0.000 1.371 204 I HN 0.263 nan 8.210 nan 0.000 0.468 205 L N 6.435 127.690 121.223 0.053 0.000 2.265 205 L HA 0.728 5.068 4.340 0.000 0.000 0.289 205 L C 0.217 177.163 176.870 0.126 0.000 1.033 205 L CA -0.279 54.612 54.840 0.086 0.000 0.814 205 L CB 0.618 42.546 42.059 -0.218 0.000 1.203 205 L HN 0.651 nan 8.230 nan 0.000 0.423 206 A N 3.499 126.480 122.820 0.268 0.000 2.454 206 A HA 0.625 4.945 4.320 0.000 0.000 0.302 206 A C 0.756 178.580 177.584 0.400 0.000 1.079 206 A CA -0.531 51.666 52.037 0.266 0.000 0.731 206 A CB 1.974 21.098 19.000 0.206 0.000 1.299 206 A HN 0.619 nan 8.150 nan 0.000 0.413 207 K N 0.131 120.752 120.400 0.369 0.000 2.031 207 K HA 0.049 4.369 4.320 0.000 0.000 0.205 207 K C 0.356 177.276 176.600 0.534 0.000 1.049 207 K CA 1.041 57.581 56.287 0.422 0.000 0.939 207 K CB -0.001 32.764 32.500 0.442 0.000 0.717 207 K HN 0.547 nan 8.250 nan 0.000 0.438 208 R N 0.333 121.091 120.500 0.429 0.000 2.832 208 R HA 0.371 4.711 4.340 0.000 0.000 0.271 208 R C -0.540 175.826 176.300 0.110 0.000 0.996 208 R CA -0.752 55.540 56.100 0.319 0.000 0.977 208 R CB 1.783 32.263 30.300 0.301 0.000 1.168 208 R HN -0.018 nan 8.270 nan 0.000 0.482 209 V N -0.737 119.130 119.914 -0.078 0.000 2.876 209 V HA 0.729 4.849 4.120 0.000 0.000 0.312 209 V C -1.001 175.085 176.094 -0.014 0.000 1.085 209 V CA -0.792 61.441 62.300 -0.111 0.000 0.945 209 V CB 2.221 33.884 31.823 -0.266 0.000 1.017 209 V HN 0.481 nan 8.190 nan 0.000 0.428 210 V N 6.283 126.192 119.914 -0.008 0.000 2.487 210 V HA 0.603 4.723 4.120 0.000 0.000 0.298 210 V C -0.539 175.553 176.094 -0.004 0.000 1.028 210 V CA -0.670 61.648 62.300 0.030 0.000 0.860 210 V CB 1.482 33.317 31.823 0.020 0.000 0.991 210 V HN 0.956 nan 8.190 nan 0.000 0.427 211 L N 6.714 127.940 121.223 0.006 0.000 2.363 211 L HA 0.560 4.900 4.340 0.000 0.000 0.286 211 L C 0.866 177.743 176.870 0.012 0.000 1.106 211 L CA 0.071 54.908 54.840 -0.005 0.000 0.859 211 L CB 0.929 42.980 42.059 -0.012 0.000 1.223 211 L HN 0.881 nan 8.230 nan 0.000 0.446 212 A N 2.087 124.907 122.820 0.000 0.000 3.232 212 A HA 0.309 4.629 4.320 0.000 0.000 0.312 212 A C 0.924 178.511 177.584 0.005 0.000 1.185 212 A CA -0.287 51.752 52.037 0.004 0.000 1.011 212 A CB 0.289 19.284 19.000 -0.008 0.000 1.096 212 A HN 0.649 nan 8.150 nan 0.000 0.543 213 T N -0.091 114.467 114.554 0.007 0.000 3.037 213 T HA 0.452 4.802 4.350 0.000 0.000 0.252 213 T C 1.011 175.716 174.700 0.008 0.000 1.073 213 T CA 1.497 63.598 62.100 0.001 0.000 1.091 213 T CB -0.169 68.696 68.868 -0.006 0.000 0.935 213 T HN 1.898 nan 8.240 nan 0.000 0.488 214 G N 0.643 109.452 108.800 0.016 0.000 2.712 214 G HA2 0.283 4.243 3.960 0.000 0.000 0.683 214 G HA3 0.283 4.243 3.960 0.000 0.000 0.683 214 G C -0.398 174.506 174.900 0.007 0.000 1.320 214 G CA -0.608 44.505 45.100 0.022 0.000 0.847 214 G HN 0.663 nan 8.290 nan 0.000 0.553 215 A N -0.432 122.390 122.820 0.003 0.000 2.311 215 A HA 0.933 5.253 4.320 0.000 0.000 0.334 215 A C 0.510 178.104 177.584 0.017 0.000 1.139 215 A CA -0.071 51.953 52.037 -0.023 0.000 0.830 215 A CB 0.807 19.765 19.000 -0.070 0.000 1.234 215 A HN 2.101 nan 8.150 nan 0.000 0.483 216 I N -1.403 119.178 120.570 0.018 0.000 2.693 216 I HA 0.473 4.643 4.170 0.000 0.000 0.303 216 I C -0.973 175.242 176.117 0.163 0.000 1.025 216 I CA -0.886 60.481 61.300 0.113 0.000 1.086 216 I CB 1.824 39.853 38.000 0.048 0.000 1.268 216 I HN 0.408 nan 8.210 nan 0.000 0.440 217 D N 3.700 124.259 120.400 0.265 0.000 2.424 217 D HA 0.117 4.757 4.640 0.000 0.000 0.244 217 D C -0.057 176.454 176.300 0.351 0.000 1.134 217 D CA 0.361 54.502 54.000 0.234 0.000 0.881 217 D CB 1.388 42.285 40.800 0.162 0.000 1.191 217 D HN 0.548 nan 8.370 nan 0.000 0.445 218 S N 0.805 116.678 115.700 0.289 0.000 2.576 218 S HA 0.158 4.628 4.470 0.000 0.000 0.276 218 S C 0.604 175.479 174.600 0.457 0.000 1.339 218 S CA -0.490 57.915 58.200 0.342 0.000 1.039 218 S CB 1.088 64.453 63.200 0.274 0.000 0.902 218 S HN 0.528 nan 8.310 nan 0.000 0.516 219 T N 2.309 117.104 114.554 0.402 0.000 2.767 219 T HA 0.496 4.846 4.350 0.000 0.000 0.284 219 T C -0.084 174.643 174.700 0.044 0.000 0.973 219 T CA -0.836 61.413 62.100 0.248 0.000 0.996 219 T CB 0.063 68.986 68.868 0.092 0.000 0.927 219 T HN 0.469 nan 8.240 nan 0.000 0.456 220 M N 3.911 123.369 119.600 -0.238 0.000 2.217 220 M HA 0.280 4.760 4.480 0.000 0.000 0.354 220 M C -0.740 175.373 176.300 -0.312 0.000 1.225 220 M CA -0.758 54.453 55.300 -0.148 0.000 1.137 220 M CB 0.788 33.371 32.600 -0.029 0.000 1.576 220 M HN 0.397 nan 8.290 nan 0.000 0.461 221 L N 5.788 126.958 121.223 -0.089 0.000 2.259 221 L HA 0.499 4.839 4.340 0.000 0.000 0.288 221 L C -0.629 176.156 176.870 -0.141 0.000 1.051 221 L CA 0.262 54.984 54.840 -0.198 0.000 0.824 221 L CB -0.560 41.482 42.059 -0.028 0.000 1.206 221 L HN 0.526 nan 8.230 nan 0.000 0.429 222 F N -0.240 119.507 119.950 -0.338 0.000 2.754 222 F HA 0.604 5.131 4.527 0.000 0.000 0.320 222 F C 1.060 176.579 175.800 -0.469 0.000 1.156 222 F CA -1.090 56.643 58.000 -0.445 0.000 0.950 222 F CB 0.686 39.633 39.000 -0.089 0.000 1.388 222 F HN 0.243 nan 8.300 nan 0.000 0.485 223 E N 0.376 120.512 120.200 -0.107 0.000 1.964 223 E HA -0.144 4.206 4.350 0.000 0.000 0.209 223 E C 0.214 176.754 176.600 -0.100 0.000 0.988 223 E CA 1.700 58.023 56.400 -0.128 0.000 0.875 223 E CB -0.229 29.472 29.700 0.002 0.000 0.813 223 E HN 0.505 nan 8.360 nan 0.000 0.533 224 N N 2.029 120.749 118.700 0.033 0.000 3.091 224 N HA -0.019 4.721 4.740 0.000 0.000 0.301 224 N C -0.117 175.366 175.510 -0.046 0.000 1.325 224 N CA 0.054 53.096 53.050 -0.014 0.000 1.143 224 N CB -0.637 37.862 38.487 0.019 0.000 1.450 224 N HN 0.334 nan 8.380 nan 0.000 0.542 225 N N 0.113 118.609 118.700 -0.340 0.000 2.651 225 N HA -0.161 4.579 4.740 0.000 0.000 0.193 225 N C 0.326 175.668 175.510 -0.279 0.000 1.149 225 N CA 0.600 53.246 53.050 -0.673 0.000 0.933 225 N CB 0.084 37.678 38.487 -1.489 0.000 0.974 225 N HN 0.219 nan 8.380 nan 0.000 0.448 226 D N 0.540 120.906 120.400 -0.058 0.000 2.441 226 D HA -0.017 4.623 4.640 0.000 0.000 0.210 226 D C 0.953 177.291 176.300 0.065 0.000 1.102 226 D CA -0.391 53.675 54.000 0.109 0.000 0.840 226 D CB -0.202 40.739 40.800 0.235 0.000 0.990 226 D HN 0.458 nan 8.370 nan 0.000 0.505 227 M N -0.021 119.601 119.600 0.036 0.000 2.232 227 M HA 0.436 4.916 4.480 0.000 0.000 0.321 227 M C -2.484 173.848 176.300 0.054 0.000 1.101 227 M CA -1.254 54.061 55.300 0.025 0.000 1.181 227 M CB 0.133 32.739 32.600 0.011 0.000 1.432 227 M HN -0.394 nan 8.290 nan 0.000 0.457 228 P HA 0.209 nan 4.420 nan 0.000 0.268 228 P C 0.539 177.905 177.300 0.111 0.000 1.205 228 P CA 0.906 64.079 63.100 0.123 0.000 0.771 228 P CB 0.730 32.557 31.700 0.213 0.000 0.858 229 G N 1.123 110.037 108.800 0.191 0.000 2.157 229 G HA2 -0.158 3.802 3.960 0.000 0.000 0.239 229 G HA3 -0.158 3.802 3.960 0.000 0.000 0.239 229 G C -0.029 175.056 174.900 0.308 0.000 0.982 229 G CA 0.037 45.284 45.100 0.246 0.000 0.650 229 G HN 0.734 nan 8.290 nan 0.000 0.527 230 V N -1.465 118.567 119.914 0.197 0.000 2.427 230 V HA 0.887 5.007 4.120 0.000 0.000 0.286 230 V C -0.361 175.866 176.094 0.222 0.000 1.034 230 V CA -1.506 60.991 62.300 0.327 0.000 0.893 230 V CB 1.078 33.111 31.823 0.349 0.000 0.982 230 V HN 0.339 nan 8.190 nan 0.000 0.452 231 F N 4.491 124.593 119.950 0.253 0.000 2.467 231 F HA 0.621 5.148 4.527 0.000 0.000 0.336 231 F C 0.550 176.326 175.800 -0.040 0.000 1.123 231 F CA -0.670 57.427 58.000 0.162 0.000 0.964 231 F CB 1.681 40.713 39.000 0.053 0.000 1.136 231 F HN 0.597 nan 8.300 nan 0.000 0.447 232 R N 2.892 123.404 120.500 0.021 0.000 2.641 232 R HA 0.165 4.506 4.340 0.000 0.000 0.269 232 R C 1.814 177.981 176.300 -0.223 0.000 1.074 232 R CA -0.237 55.530 56.100 -0.556 0.000 1.133 232 R CB 0.669 30.914 30.300 -0.092 0.000 1.029 232 R HN 0.848 nan 8.270 nan 0.000 0.488 233 R N 1.702 121.979 120.500 -0.373 0.000 2.136 233 R HA -0.248 4.092 4.340 0.000 0.000 0.242 233 R C 1.290 177.571 176.300 -0.033 0.000 1.131 233 R CA 2.714 58.726 56.100 -0.148 0.000 0.937 233 R CB -0.523 29.710 30.300 -0.112 0.000 0.863 233 R HN 0.815 nan 8.270 nan 0.000 0.435 234 D N -0.488 119.894 120.400 -0.031 0.000 2.190 234 D HA -0.220 4.420 4.640 0.000 0.000 0.200 234 D C 1.905 178.184 176.300 -0.035 0.000 0.992 234 D CA 1.513 55.483 54.000 -0.050 0.000 0.854 234 D CB -0.852 39.876 40.800 -0.120 0.000 0.936 234 D HN 0.378 nan 8.370 nan 0.000 0.462 235 F N 1.143 121.182 119.950 0.148 0.000 2.234 235 F HA 0.185 4.712 4.527 0.000 0.000 0.296 235 F C 2.853 178.772 175.800 0.200 0.000 1.089 235 F CA 0.819 58.976 58.000 0.261 0.000 1.343 235 F CB -0.239 38.988 39.000 0.377 0.000 1.040 235 F HN 0.031 nan 8.300 nan 0.000 0.498 236 A N 0.007 123.011 122.820 0.308 0.000 1.877 236 A HA -0.151 4.169 4.320 0.000 0.000 0.216 236 A C 2.005 179.560 177.584 -0.048 0.000 1.186 236 A CA 1.444 53.498 52.037 0.028 0.000 0.620 236 A CB -0.923 18.026 19.000 -0.086 0.000 0.822 236 A HN 0.245 nan 8.150 nan 0.000 0.443 237 L N -0.102 121.112 121.223 -0.015 0.000 2.083 237 L HA -0.138 4.202 4.340 0.000 0.000 0.209 237 L C 2.385 179.226 176.870 -0.049 0.000 1.083 237 L CA 2.141 56.954 54.840 -0.044 0.000 0.752 237 L CB -0.910 41.128 42.059 -0.035 0.000 0.899 237 L HN 0.614 nan 8.230 nan 0.000 0.433 238 E N -0.305 119.914 120.200 0.032 0.000 2.038 238 E HA -0.213 4.137 4.350 0.000 0.000 0.195 238 E C 2.200 178.881 176.600 0.136 0.000 1.000 238 E CA 2.119 58.559 56.400 0.066 0.000 0.803 238 E CB 0.009 29.869 29.700 0.267 0.000 0.750 238 E HN 0.356 nan 8.360 nan 0.000 0.448 239 V N -0.987 119.046 119.914 0.198 0.000 2.407 239 V HA -0.248 3.872 4.120 0.000 0.000 0.248 239 V C 2.321 178.382 176.094 -0.055 0.000 1.055 239 V CA 1.802 64.206 62.300 0.173 0.000 1.049 239 V CB -0.605 31.200 31.823 -0.029 0.000 0.662 239 V HN 0.235 nan 8.190 nan 0.000 0.455 240 M N 0.797 120.280 119.600 -0.194 0.000 2.098 240 M HA -0.071 4.409 4.480 0.000 0.000 0.262 240 M C 2.156 178.247 176.300 -0.349 0.000 1.072 240 M CA 2.543 57.594 55.300 -0.414 0.000 1.133 240 M CB -0.473 31.912 32.600 -0.359 0.000 1.344 240 M HN 0.479 nan 8.290 nan 0.000 0.414 241 N N -0.985 117.614 118.700 -0.169 0.000 2.387 241 N HA -0.028 4.712 4.740 0.000 0.000 0.176 241 N C 1.569 176.858 175.510 -0.367 0.000 1.022 241 N CA 0.352 53.315 53.050 -0.146 0.000 0.883 241 N CB 0.540 38.921 38.487 -0.176 0.000 1.019 241 N HN 0.008 nan 8.380 nan 0.000 0.435 242 V N 0.497 120.121 119.914 -0.484 0.000 2.283 242 V HA -0.033 4.088 4.120 0.000 0.000 0.239 242 V C 0.432 176.092 176.094 -0.723 0.000 1.035 242 V CA 1.055 62.894 62.300 -0.768 0.000 1.018 242 V CB -0.256 30.953 31.823 -1.023 0.000 0.658 242 V HN 0.259 nan 8.190 nan 0.000 0.459 243 W N 0.408 121.622 121.300 -0.143 0.000 2.141 243 W HA 0.468 5.128 4.660 0.000 0.000 0.354 243 W C 0.237 176.634 176.519 -0.204 0.000 1.297 243 W CA -0.587 56.690 57.345 -0.113 0.000 1.380 243 W CB 0.271 29.696 29.460 -0.058 0.000 1.168 243 W HN 0.018 nan 8.180 nan 0.000 0.639 244 E N 1.128 121.323 120.200 -0.008 0.000 2.751 244 E HA 0.369 4.719 4.350 0.000 0.000 0.219 244 E C -1.260 175.158 176.600 -0.304 0.000 1.060 244 E CA -0.288 55.946 56.400 -0.277 0.000 0.893 244 E CB 0.910 30.454 29.700 -0.259 0.000 1.300 244 E HN 0.083 nan 8.360 nan 0.000 0.433 245 V N 1.421 121.163 119.914 -0.287 0.000 2.686 245 V HA 0.566 4.686 4.120 0.000 0.000 0.306 245 V C -0.038 175.861 176.094 -0.325 0.000 1.065 245 V CA -1.051 61.104 62.300 -0.243 0.000 0.894 245 V CB 1.909 33.658 31.823 -0.123 0.000 1.004 245 V HN 0.596 nan 8.190 nan 0.000 0.424 246 A N 5.684 128.323 122.820 -0.301 0.000 2.388 246 A HA 0.606 4.926 4.320 0.000 0.000 0.257 246 A C -1.599 175.806 177.584 -0.299 0.000 1.095 246 A CA -1.103 50.753 52.037 -0.302 0.000 0.791 246 A CB 0.314 19.190 19.000 -0.207 0.000 1.029 246 A HN 0.704 nan 8.150 nan 0.000 0.489 247 P HA 0.035 nan 4.420 nan 0.000 0.218 247 P C 0.715 177.914 177.300 -0.168 0.000 1.148 247 P CA 1.837 64.501 63.100 -0.727 0.000 0.822 247 P CB 0.183 31.150 31.700 -1.221 0.000 0.784 248 G N -2.654 106.090 108.800 -0.092 0.000 2.451 248 G HA2 0.182 4.142 3.960 0.000 0.000 0.292 248 G HA3 0.182 4.142 3.960 0.000 0.000 0.292 248 G C -0.050 174.858 174.900 0.015 0.000 1.427 248 G CA -0.697 44.447 45.100 0.072 0.000 0.792 248 G HN -0.212 nan 8.290 nan 0.000 0.498 249 R N -0.554 119.973 120.500 0.045 0.000 2.090 249 R HA 0.117 4.457 4.340 0.000 0.000 0.228 249 R C 0.635 176.951 176.300 0.026 0.000 1.110 249 R CA 1.288 57.405 56.100 0.028 0.000 0.973 249 R CB 0.025 30.348 30.300 0.037 0.000 0.869 249 R HN 0.335 nan 8.270 nan 0.000 0.440 250 K N 0.278 120.696 120.400 0.030 0.000 2.535 250 K HA 0.304 4.624 4.320 0.000 0.000 0.250 250 K C -1.772 174.852 176.600 0.041 0.000 0.948 250 K CA -0.461 55.848 56.287 0.037 0.000 0.796 250 K CB 2.191 34.711 32.500 0.033 0.000 1.216 250 K HN -0.203 nan 8.250 nan 0.000 0.432 251 V N 3.445 123.396 119.914 0.062 0.000 2.531 251 V HA 0.754 4.874 4.120 0.000 0.000 0.301 251 V C -0.523 175.619 176.094 0.081 0.000 1.034 251 V CA -0.689 61.639 62.300 0.047 0.000 0.865 251 V CB 1.629 33.448 31.823 -0.006 0.000 0.995 251 V HN 0.992 nan 8.190 nan 0.000 0.424 252 A N 5.095 127.946 122.820 0.052 0.000 2.354 252 A HA 0.788 5.108 4.320 0.000 0.000 0.269 252 A C -0.610 176.997 177.584 0.038 0.000 1.109 252 A CA -0.294 51.764 52.037 0.035 0.000 0.800 252 A CB 0.954 19.949 19.000 -0.009 0.000 1.045 252 A HN 0.721 nan 8.150 nan 0.000 0.489 253 V N 1.560 121.504 119.914 0.049 0.000 2.588 253 V HA 0.751 4.871 4.120 0.000 0.000 0.304 253 V C 0.192 176.339 176.094 0.087 0.000 1.042 253 V CA -0.229 62.085 62.300 0.024 0.000 0.877 253 V CB 1.890 33.659 31.823 -0.091 0.000 0.996 253 V HN 1.112 nan 8.190 nan 0.000 0.425 254 T N 2.073 116.686 114.554 0.098 0.000 2.787 254 T HA 0.842 5.192 4.350 0.000 0.000 0.297 254 T C -0.346 174.459 174.700 0.176 0.000 1.221 254 T CA 0.562 62.747 62.100 0.141 0.000 1.006 254 T CB 1.688 70.586 68.868 0.051 0.000 1.328 254 T HN 2.008 nan 8.240 nan 0.000 0.509 255 G N 0.806 109.718 108.800 0.187 0.000 2.612 255 G HA2 -0.037 3.923 3.960 0.000 0.000 0.686 255 G HA3 -0.037 3.923 3.960 0.000 0.000 0.686 255 G C 0.609 175.607 174.900 0.165 0.000 1.274 255 G CA 0.504 45.723 45.100 0.199 0.000 0.849 255 G HN 1.619 nan 8.290 nan 0.000 0.595 256 S N -1.022 114.768 115.700 0.150 0.000 2.562 256 S HA 0.164 4.634 4.470 0.000 0.000 0.221 256 S C 1.074 175.727 174.600 0.089 0.000 0.975 256 S CA 1.238 59.511 58.200 0.123 0.000 0.918 256 S CB 0.162 63.433 63.200 0.119 0.000 0.772 256 S HN 0.615 nan 8.310 nan 0.000 0.531 257 K N 1.062 121.507 120.400 0.074 0.000 2.726 257 K HA 0.490 4.810 4.320 0.000 0.000 0.209 257 K C 1.152 177.748 176.600 -0.007 0.000 1.082 257 K CA 0.398 56.705 56.287 0.033 0.000 1.081 257 K CB 0.430 32.950 32.500 0.033 0.000 0.830 257 K HN 0.357 nan 8.250 nan 0.000 0.470 258 A N 1.074 123.880 122.820 -0.023 0.000 2.019 258 A HA -0.172 4.148 4.320 0.000 0.000 0.219 258 A C 1.495 178.959 177.584 -0.200 0.000 1.164 258 A CA 1.474 53.437 52.037 -0.124 0.000 0.644 258 A CB -0.103 18.779 19.000 -0.196 0.000 0.805 258 A HN 0.174 nan 8.150 nan 0.000 0.449 259 D N 0.019 120.333 120.400 -0.143 0.000 2.144 259 D HA -0.134 4.506 4.640 0.000 0.000 0.199 259 D C 1.854 178.085 176.300 -0.115 0.000 0.984 259 D CA 1.335 55.255 54.000 -0.133 0.000 0.834 259 D CB -0.361 40.399 40.800 -0.065 0.000 0.955 259 D HN 0.649 nan 8.370 nan 0.000 0.465 260 E N 0.267 120.419 120.200 -0.080 0.000 2.058 260 E HA -0.135 4.215 4.350 0.000 0.000 0.194 260 E C 2.282 178.826 176.600 -0.092 0.000 0.997 260 E CA 0.841 57.203 56.400 -0.063 0.000 0.801 260 E CB 0.079 29.759 29.700 -0.034 0.000 0.746 260 E HN 0.121 nan 8.360 nan 0.000 0.450 261 V N 1.282 121.122 119.914 -0.123 0.000 2.307 261 V HA -0.235 3.885 4.120 0.000 0.000 0.245 261 V C 2.284 178.238 176.094 -0.233 0.000 1.045 261 V CA 1.444 63.650 62.300 -0.156 0.000 1.024 261 V CB -0.390 31.338 31.823 -0.159 0.000 0.651 261 V HN 0.230 nan 8.190 nan 0.000 0.449 262 I N -0.209 120.167 120.570 -0.323 0.000 2.208 262 I HA -0.331 3.839 4.170 0.000 0.000 0.245 262 I C 2.733 178.675 176.117 -0.292 0.000 1.097 262 I CA 1.648 62.655 61.300 -0.489 0.000 1.363 262 I CB -0.362 37.327 38.000 -0.518 0.000 1.051 262 I HN 0.382 nan 8.210 nan 0.000 0.413 263 Q N 0.131 119.825 119.800 -0.176 0.000 2.135 263 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 263 Q C 2.093 178.038 176.000 -0.092 0.000 0.981 263 Q CA 1.222 56.959 55.803 -0.109 0.000 0.856 263 Q CB -0.066 28.623 28.738 -0.082 0.000 0.902 263 Q HN 0.488 nan 8.270 nan 0.000 0.425 264 E N 0.326 120.476 120.200 -0.084 0.000 2.072 264 E HA -0.125 4.225 4.350 0.000 0.000 0.190 264 E C 2.031 178.661 176.600 0.050 0.000 0.982 264 E CA 0.601 56.993 56.400 -0.013 0.000 0.803 264 E CB -0.078 29.626 29.700 0.006 0.000 0.755 264 E HN 0.212 nan 8.360 nan 0.000 0.453 265 L N 1.732 122.927 121.223 -0.048 0.000 2.046 265 L HA -0.155 4.185 4.340 0.000 0.000 0.208 265 L C 2.154 179.059 176.870 0.059 0.000 1.077 265 L CA 1.598 56.425 54.840 -0.021 0.000 0.747 265 L CB -0.929 41.002 42.059 -0.212 0.000 0.896 265 L HN 0.145 nan 8.230 nan 0.000 0.432 266 E N -0.978 119.226 120.200 0.007 0.000 2.072 266 E HA -0.235 4.115 4.350 0.000 0.000 0.191 266 E C 2.307 178.906 176.600 -0.001 0.000 0.985 266 E CA 0.804 57.232 56.400 0.046 0.000 0.801 266 E CB -0.090 29.627 29.700 0.028 0.000 0.750 266 E HN 0.364 nan 8.360 nan 0.000 0.452 267 R N 0.132 120.595 120.500 -0.063 0.000 2.083 267 R HA -0.168 4.172 4.340 0.000 0.000 0.237 267 R C 1.667 177.838 176.300 -0.214 0.000 1.137 267 R CA 1.682 57.669 56.100 -0.189 0.000 0.951 267 R CB -0.186 29.936 30.300 -0.297 0.000 0.851 267 R HN 0.213 nan 8.270 nan 0.000 0.434 268 W N -0.263 120.996 121.300 -0.068 0.000 3.180 268 W HA 0.221 4.881 4.660 0.000 0.000 0.254 268 W C 0.962 177.456 176.519 -0.040 0.000 1.318 268 W CA 0.468 57.774 57.345 -0.065 0.000 1.608 268 W CB 0.360 29.771 29.460 -0.082 0.000 1.124 268 W HN 0.421 nan 8.180 nan 0.000 0.694 269 G N 1.599 110.494 108.800 0.159 0.000 2.246 269 G HA2 -0.321 3.639 3.960 0.000 0.000 0.273 269 G HA3 -0.321 3.639 3.960 0.000 0.000 0.273 269 G C -0.208 174.766 174.900 0.124 0.000 1.055 269 G CA -0.311 44.858 45.100 0.115 0.000 0.851 269 G HN 0.238 nan 8.290 nan 0.000 0.500 270 I N 0.611 121.268 120.570 0.144 0.000 2.304 270 I HA 0.216 4.386 4.170 0.000 0.000 0.291 270 I C 0.428 176.645 176.117 0.168 0.000 1.018 270 I CA -0.858 60.508 61.300 0.110 0.000 1.260 270 I CB 1.008 39.041 38.000 0.056 0.000 1.390 270 I HN 0.008 nan 8.210 nan 0.000 0.475 271 D N 6.300 126.768 120.400 0.112 0.000 2.423 271 D HA 0.161 4.801 4.640 0.000 0.000 0.238 271 D C -0.928 175.459 176.300 0.145 0.000 1.142 271 D CA 0.828 54.877 54.000 0.081 0.000 0.884 271 D CB 0.497 41.302 40.800 0.009 0.000 1.199 271 D HN 0.389 nan 8.370 nan 0.000 0.438 272 Y N -0.536 119.759 120.300 -0.008 0.000 2.656 272 Y HA 0.541 5.091 4.550 0.000 0.000 0.334 272 Y C -1.626 174.269 175.900 -0.009 0.000 1.179 272 Y CA -1.262 56.828 58.100 -0.017 0.000 1.050 272 Y CB 0.563 39.003 38.460 -0.033 0.000 1.308 272 Y HN 0.128 nan 8.280 nan 0.000 0.456 273 V N 0.119 120.092 119.914 0.097 0.000 2.715 273 V HA 0.516 4.636 4.120 0.000 0.000 0.310 273 V C -1.038 175.172 176.094 0.194 0.000 1.054 273 V CA -0.753 61.564 62.300 0.028 0.000 0.928 273 V CB 1.495 33.253 31.823 -0.107 0.000 1.007 273 V HN 1.030 nan 8.190 nan 0.000 0.437 274 H N 4.748 123.844 119.070 0.043 0.000 2.641 274 H HA 0.555 5.111 4.556 0.000 0.000 0.295 274 H C -0.924 174.343 175.328 -0.101 0.000 1.070 274 H CA -1.593 54.475 56.048 0.034 0.000 1.257 274 H CB 0.789 30.619 29.762 0.114 0.000 1.393 274 H HN 0.516 nan 8.280 nan 0.000 0.464 275 I N 9.280 129.849 120.570 -0.002 0.000 2.347 275 I HA 0.163 4.333 4.170 0.000 0.000 0.283 275 I C -1.612 174.459 176.117 -0.078 0.000 1.058 275 I CA -2.827 58.367 61.300 -0.176 0.000 1.202 275 I CB 1.144 38.993 38.000 -0.252 0.000 1.386 275 I HN 0.495 nan 8.210 nan 0.000 0.475 276 P HA -0.104 nan 4.420 nan 0.000 0.220 276 P C -0.012 177.292 177.300 0.008 0.000 1.148 276 P CA 1.203 64.252 63.100 -0.084 0.000 0.803 276 P CB 0.259 31.873 31.700 -0.143 0.000 0.782 277 N N -0.747 117.955 118.700 0.003 0.000 2.640 277 N HA 0.171 4.911 4.740 0.000 0.000 0.262 277 N C -1.260 174.270 175.510 0.034 0.000 1.174 277 N CA -0.789 52.282 53.050 0.035 0.000 0.791 277 N CB 0.672 39.183 38.487 0.040 0.000 1.279 277 N HN -0.295 nan 8.380 nan 0.000 0.535 278 V N 2.469 122.380 119.914 -0.004 0.000 2.488 278 V HA 0.167 4.287 4.120 0.000 0.000 0.277 278 V C 1.576 177.731 176.094 0.102 0.000 1.046 278 V CA -0.233 62.029 62.300 -0.063 0.000 0.986 278 V CB 1.353 32.945 31.823 -0.384 0.000 0.989 278 V HN 0.760 nan 8.190 nan 0.000 0.475 279 K N 5.128 125.625 120.400 0.161 0.000 2.141 279 K HA 0.229 4.549 4.320 0.000 0.000 0.202 279 K C 0.938 177.737 176.600 0.332 0.000 1.045 279 K CA 0.468 56.965 56.287 0.350 0.000 0.971 279 K CB 0.394 33.032 32.500 0.229 0.000 0.795 279 K HN 0.586 nan 8.250 nan 0.000 0.459 280 R N 0.353 120.963 120.500 0.183 0.000 2.668 280 R HA 0.330 4.670 4.340 0.000 0.000 0.272 280 R C -1.760 174.611 176.300 0.119 0.000 1.019 280 R CA -0.818 55.387 56.100 0.174 0.000 0.894 280 R CB 2.141 32.525 30.300 0.140 0.000 1.228 280 R HN 0.060 nan 8.270 nan 0.000 0.460 281 V N -0.770 119.237 119.914 0.155 0.000 2.628 281 V HA 0.709 4.829 4.120 0.000 0.000 0.306 281 V C -0.582 175.563 176.094 0.084 0.000 1.045 281 V CA -0.684 61.685 62.300 0.114 0.000 0.905 281 V CB 1.833 33.748 31.823 0.155 0.000 0.997 281 V HN 0.854 nan 8.190 nan 0.000 0.436 282 E N 1.399 121.633 120.200 0.056 0.000 2.392 282 E HA 0.873 5.223 4.350 0.000 0.000 0.269 282 E C -0.283 176.323 176.600 0.010 0.000 0.924 282 E CA -0.620 55.796 56.400 0.028 0.000 0.784 282 E CB 2.453 32.168 29.700 0.025 0.000 1.292 282 E HN 1.428 nan 8.360 nan 0.000 0.447 283 G N 0.691 109.485 108.800 -0.011 0.000 2.352 283 G HA2 -0.095 3.865 3.960 0.000 0.000 0.305 283 G HA3 -0.095 3.865 3.960 0.000 0.000 0.305 283 G C -0.401 174.470 174.900 -0.049 0.000 1.537 283 G CA -0.318 44.768 45.100 -0.024 0.000 0.959 283 G HN 0.597 nan 8.290 nan 0.000 0.668 284 N N -0.442 118.228 118.700 -0.050 0.000 2.105 284 N HA -0.062 4.678 4.740 0.000 0.000 0.190 284 N C 1.654 177.087 175.510 -0.128 0.000 1.066 284 N CA 1.492 54.493 53.050 -0.081 0.000 0.861 284 N CB 0.164 38.621 38.487 -0.051 0.000 1.048 284 N HN 0.659 nan 8.380 nan 0.000 0.442 285 E N 0.393 120.549 120.200 -0.072 0.000 2.112 285 E HA -0.049 4.301 4.350 0.000 0.000 0.190 285 E C 0.333 176.933 176.600 -0.001 0.000 0.979 285 E CA 0.713 57.081 56.400 -0.053 0.000 0.814 285 E CB 0.261 30.064 29.700 0.172 0.000 0.762 285 E HN 0.488 nan 8.360 nan 0.000 0.460 286 K N 0.082 120.471 120.400 -0.018 0.000 2.372 286 K HA 0.437 4.757 4.320 0.000 0.000 0.251 286 K C -0.115 176.438 176.600 -0.078 0.000 1.055 286 K CA -0.847 55.397 56.287 -0.072 0.000 0.879 286 K CB 1.695 34.060 32.500 -0.225 0.000 1.384 286 K HN -0.092 nan 8.250 nan 0.000 0.465 287 V N -0.245 119.616 119.914 -0.087 0.000 2.740 287 V HA 0.101 4.221 4.120 0.000 0.000 0.303 287 V C 0.346 176.412 176.094 -0.046 0.000 1.054 287 V CA 0.643 62.924 62.300 -0.032 0.000 1.106 287 V CB 0.474 32.311 31.823 0.023 0.000 0.957 287 V HN 1.073 nan 8.190 nan 0.000 0.486 288 E N 3.788 123.983 120.200 -0.009 0.000 2.633 288 E HA 0.298 4.648 4.350 0.000 0.000 0.222 288 E C 0.312 176.929 176.600 0.028 0.000 0.899 288 E CA -0.574 55.827 56.400 0.001 0.000 1.292 288 E CB 0.746 30.443 29.700 -0.005 0.000 1.257 288 E HN 0.735 nan 8.360 nan 0.000 0.626 289 R N 1.110 121.635 120.500 0.041 0.000 2.651 289 R HA 0.493 4.833 4.340 0.000 0.000 0.278 289 R C -1.260 175.093 176.300 0.088 0.000 1.010 289 R CA -0.727 55.415 56.100 0.069 0.000 0.896 289 R CB 3.101 33.433 30.300 0.054 0.000 1.211 289 R HN 0.065 nan 8.270 nan 0.000 0.456 290 V N 2.046 122.041 119.914 0.136 0.000 2.628 290 V HA 0.667 4.787 4.120 0.000 0.000 0.306 290 V C -0.637 175.588 176.094 0.219 0.000 1.045 290 V CA -0.695 61.684 62.300 0.132 0.000 0.905 290 V CB 1.744 33.600 31.823 0.055 0.000 0.997 290 V HN 0.556 nan 8.190 nan 0.000 0.436 291 I N 4.860 125.523 120.570 0.154 0.000 2.404 291 I HA 0.523 4.693 4.170 0.000 0.000 0.293 291 I C -0.167 176.048 176.117 0.164 0.000 0.992 291 I CA -0.316 61.080 61.300 0.158 0.000 1.149 291 I CB 1.324 39.382 38.000 0.096 0.000 1.315 291 I HN 0.963 nan 8.210 nan 0.000 0.446 292 D N 5.757 126.287 120.400 0.216 0.000 2.478 292 D HA 0.211 4.851 4.640 0.000 0.000 0.269 292 D C 0.872 177.230 176.300 0.096 0.000 1.232 292 D CA -0.558 53.543 54.000 0.170 0.000 1.059 292 D CB 0.769 41.717 40.800 0.247 0.000 1.104 292 D HN 0.256 nan 8.370 nan 0.000 0.566 293 M N -0.300 119.342 119.600 0.070 0.000 2.549 293 M HA -0.019 4.461 4.480 0.000 0.000 0.260 293 M C 0.335 176.626 176.300 -0.016 0.000 1.076 293 M CA 0.694 56.004 55.300 0.017 0.000 1.090 293 M CB -1.063 31.535 32.600 -0.003 0.000 1.418 293 M HN 0.385 nan 8.290 nan 0.000 0.486 294 N N 1.081 119.767 118.700 -0.023 0.000 2.279 294 N HA 0.070 4.810 4.740 0.000 0.000 0.226 294 N C -0.249 175.072 175.510 -0.316 0.000 1.126 294 N CA 0.001 52.966 53.050 -0.141 0.000 0.846 294 N CB 0.072 38.493 38.487 -0.109 0.000 1.050 294 N HN 0.263 nan 8.380 nan 0.000 0.502 295 N N 0.755 119.357 118.700 -0.164 0.000 2.741 295 N HA -0.179 4.561 4.740 0.000 0.000 0.251 295 N C -0.766 174.629 175.510 -0.192 0.000 1.112 295 N CA 0.763 53.725 53.050 -0.146 0.000 0.750 295 N CB -1.508 36.897 38.487 -0.137 0.000 1.119 295 N HN 0.489 nan 8.380 nan 0.000 0.561 296 H N 1.370 120.428 119.070 -0.020 0.000 2.683 296 H HA 0.233 4.789 4.556 0.000 0.000 0.339 296 H C 0.788 175.984 175.328 -0.221 0.000 1.081 296 H CA 0.353 56.313 56.048 -0.147 0.000 1.432 296 H CB 0.879 30.541 29.762 -0.167 0.000 1.462 296 H HN 0.196 nan 8.280 nan 0.000 0.557 297 E N 2.710 122.778 120.200 -0.221 0.000 2.214 297 E HA 0.335 4.685 4.350 0.000 0.000 0.274 297 E C -0.862 175.443 176.600 -0.492 0.000 0.977 297 E CA -0.658 55.627 56.400 -0.191 0.000 0.827 297 E CB 1.543 31.194 29.700 -0.082 0.000 1.130 297 E HN 0.438 nan 8.360 nan 0.000 0.394 298 Y N 0.277 120.599 120.300 0.037 0.000 2.457 298 Y HA 0.304 4.854 4.550 0.000 0.000 0.343 298 Y C -0.085 175.826 175.900 0.018 0.000 0.994 298 Y CA -1.042 57.072 58.100 0.023 0.000 1.031 298 Y CB 1.599 40.073 38.460 0.023 0.000 1.246 298 Y HN 0.186 nan 8.280 nan 0.000 0.449 299 K N 3.104 123.589 120.400 0.142 0.000 2.258 299 K HA 0.697 5.017 4.320 0.000 0.000 0.284 299 K C -0.833 175.821 176.600 0.090 0.000 1.051 299 K CA -0.503 55.837 56.287 0.088 0.000 0.923 299 K CB 1.024 33.554 32.500 0.050 0.000 1.046 299 K HN 0.540 nan 8.250 nan 0.000 0.474 300 V N -1.127 118.828 119.914 0.068 0.000 3.258 300 V HA 0.284 4.404 4.120 0.000 0.000 0.299 300 V C -0.570 175.539 176.094 0.025 0.000 1.376 300 V CA -0.907 61.424 62.300 0.052 0.000 1.063 300 V CB 2.054 33.914 31.823 0.062 0.000 1.103 300 V HN 0.614 nan 8.190 nan 0.000 0.451 301 D N 0.699 121.109 120.400 0.016 0.000 2.366 301 D HA 0.581 5.221 4.640 0.000 0.000 0.205 301 D C 0.546 176.823 176.300 -0.038 0.000 1.022 301 D CA 1.488 55.470 54.000 -0.029 0.000 0.868 301 D CB 1.493 42.298 40.800 0.009 0.000 0.953 301 D HN 1.085 nan 8.370 nan 0.000 0.514 302 A N 0.360 123.208 122.820 0.047 0.000 2.612 302 A HA 0.594 4.914 4.320 0.000 0.000 0.293 302 A C -1.978 175.686 177.584 0.133 0.000 1.075 302 A CA -0.665 51.462 52.037 0.150 0.000 0.680 302 A CB 1.476 20.577 19.000 0.167 0.000 1.279 302 A HN 0.057 nan 8.150 nan 0.000 0.411 303 L N 1.423 122.780 121.223 0.223 0.000 2.362 303 L HA 0.838 5.178 4.340 0.000 0.000 0.275 303 L C -1.405 175.631 176.870 0.277 0.000 0.998 303 L CA -0.316 54.634 54.840 0.184 0.000 0.820 303 L CB 1.284 43.432 42.059 0.147 0.000 1.270 303 L HN 0.571 nan 8.230 nan 0.000 0.415 304 I N 5.696 126.367 120.570 0.169 0.000 2.389 304 I HA 0.402 4.572 4.170 0.000 0.000 0.288 304 I C -0.872 175.354 176.117 0.181 0.000 0.999 304 I CA -0.590 60.798 61.300 0.146 0.000 1.129 304 I CB 1.231 39.220 38.000 -0.019 0.000 1.288 304 I HN 0.578 nan 8.210 nan 0.000 0.444 305 F N 4.478 124.511 119.950 0.138 0.000 2.469 305 F HA 0.918 5.445 4.527 0.000 0.000 0.332 305 F C -0.317 175.554 175.800 0.119 0.000 1.103 305 F CA -0.984 57.092 58.000 0.126 0.000 0.979 305 F CB 1.550 40.673 39.000 0.205 0.000 1.137 305 F HN 0.390 nan 8.300 nan 0.000 0.463 306 A N 3.008 125.931 122.820 0.171 0.000 2.745 306 A HA 0.415 4.735 4.320 0.000 0.000 0.301 306 A C -0.916 176.770 177.584 0.170 0.000 1.188 306 A CA -0.438 51.648 52.037 0.082 0.000 0.746 306 A CB 0.352 19.354 19.000 0.004 0.000 1.207 306 A HN 0.783 nan 8.150 nan 0.000 0.432 307 D N 1.602 122.149 120.400 0.245 0.000 2.501 307 D HA 0.440 5.080 4.640 0.000 0.000 0.226 307 D C 0.671 177.075 176.300 0.174 0.000 1.198 307 D CA 1.223 55.364 54.000 0.234 0.000 0.830 307 D CB 0.493 41.480 40.800 0.311 0.000 1.014 307 D HN 1.362 nan 8.370 nan 0.000 0.496 308 G N 0.895 109.768 108.800 0.123 0.000 2.697 308 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 308 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 308 G C -0.682 174.248 174.900 0.049 0.000 1.179 308 G CA -1.048 44.092 45.100 0.067 0.000 0.765 308 G HN 0.159 nan 8.290 nan 0.000 0.649 309 R N 0.730 121.220 120.500 -0.017 0.000 2.536 309 R HA 0.760 5.100 4.340 0.000 0.000 0.279 309 R C 0.242 176.437 176.300 -0.175 0.000 1.001 309 R CA -0.673 55.401 56.100 -0.043 0.000 1.027 309 R CB 1.609 31.886 30.300 -0.039 0.000 1.096 309 R HN 0.618 nan 8.270 nan 0.000 0.502 310 R N 1.362 121.762 120.500 -0.166 0.000 2.686 310 R HA 0.360 4.700 4.340 0.000 0.000 0.283 310 R C -2.668 173.524 176.300 -0.180 0.000 0.978 310 R CA -2.307 53.622 56.100 -0.285 0.000 0.897 310 R CB 2.020 32.196 30.300 -0.206 0.000 1.192 310 R HN 0.334 nan 8.270 nan 0.000 0.457 311 P HA -0.112 nan 4.420 nan 0.000 0.262 311 P C -0.705 176.581 177.300 -0.024 0.000 1.182 311 P CA 0.161 63.224 63.100 -0.061 0.000 0.761 311 P CB 0.428 32.135 31.700 0.012 0.000 0.795 312 D N 2.976 123.361 120.400 -0.025 0.000 2.346 312 D HA 0.011 4.651 4.640 0.000 0.000 0.260 312 D C 1.064 177.358 176.300 -0.010 0.000 1.252 312 D CA 0.024 54.004 54.000 -0.032 0.000 0.895 312 D CB 0.157 40.936 40.800 -0.035 0.000 1.097 312 D HN 0.293 nan 8.370 nan 0.000 0.489 313 I N 0.761 121.328 120.570 -0.005 0.000 3.603 313 I HA 0.073 4.243 4.170 0.000 0.000 0.297 313 I C 1.193 177.301 176.117 -0.015 0.000 1.269 313 I CA -0.268 61.036 61.300 0.007 0.000 1.361 313 I CB -0.145 37.868 38.000 0.022 0.000 1.063 313 I HN 0.042 nan 8.210 nan 0.000 0.448 314 N N 3.171 121.854 118.700 -0.027 0.000 2.007 314 N HA -0.143 4.597 4.740 0.000 0.000 0.197 314 N C -0.745 174.741 175.510 -0.039 0.000 1.050 314 N CA 2.298 55.328 53.050 -0.033 0.000 0.856 314 N CB -2.005 36.463 38.487 -0.030 0.000 1.050 314 N HN 0.351 nan 8.380 nan 0.000 0.423 315 P HA -0.095 nan 4.420 nan 0.000 0.218 315 P C 1.254 178.520 177.300 -0.057 0.000 1.148 315 P CA 1.061 64.129 63.100 -0.053 0.000 0.822 315 P CB -0.040 31.634 31.700 -0.043 0.000 0.784 316 I N 0.679 121.227 120.570 -0.036 0.000 2.127 316 I HA -0.197 3.973 4.170 0.000 0.000 0.241 316 I C 2.483 178.577 176.117 -0.038 0.000 1.075 316 I CA 2.680 63.963 61.300 -0.029 0.000 1.334 316 I CB -2.342 35.656 38.000 -0.003 0.000 1.040 316 I HN 0.153 nan 8.210 nan 0.000 0.405 317 T N -1.503 113.030 114.554 -0.035 0.000 2.942 317 T HA -0.158 4.192 4.350 0.000 0.000 0.265 317 T C 1.789 176.459 174.700 -0.051 0.000 1.062 317 T CA 0.716 62.794 62.100 -0.036 0.000 1.139 317 T CB -0.258 68.590 68.868 -0.033 0.000 0.883 317 T HN 0.251 nan 8.240 nan 0.000 0.468 318 Q N 1.410 121.169 119.800 -0.069 0.000 2.167 318 Q HA 0.111 4.451 4.340 0.000 0.000 0.202 318 Q C 2.351 178.270 176.000 -0.135 0.000 0.970 318 Q CA 1.552 57.295 55.803 -0.101 0.000 0.855 318 Q CB -0.587 28.079 28.738 -0.119 0.000 0.911 318 Q HN 0.685 nan 8.270 nan 0.000 0.438 319 A N -0.448 122.299 122.820 -0.121 0.000 2.209 319 A HA 0.171 4.492 4.320 0.000 0.000 0.212 319 A C 1.432 178.976 177.584 -0.067 0.000 1.158 319 A CA 1.257 53.224 52.037 -0.118 0.000 0.742 319 A CB -0.436 18.496 19.000 -0.113 0.000 0.790 319 A HN 0.573 nan 8.150 nan 0.000 0.472 320 G N -2.309 106.459 108.800 -0.053 0.000 2.134 320 G HA2 0.028 3.988 3.960 0.000 0.000 0.209 320 G HA3 0.028 3.988 3.960 0.000 0.000 0.209 320 G C 0.611 175.498 174.900 -0.021 0.000 0.993 320 G CA 0.169 45.252 45.100 -0.029 0.000 0.669 320 G HN 1.324 nan 8.290 nan 0.000 0.519 321 G N -0.424 108.360 108.800 -0.026 0.000 2.572 321 G HA2 0.567 4.527 3.960 0.000 0.000 0.261 321 G HA3 0.567 4.527 3.960 0.000 0.000 0.261 321 G C 0.020 174.917 174.900 -0.004 0.000 1.197 321 G CA -0.304 44.786 45.100 -0.016 0.000 0.870 321 G HN 0.400 nan 8.290 nan 0.000 0.548 322 K N -0.454 119.949 120.400 0.006 0.000 2.221 322 K HA 0.559 4.879 4.320 0.000 0.000 0.243 322 K C -1.110 175.517 176.600 0.044 0.000 0.968 322 K CA -0.800 55.499 56.287 0.021 0.000 0.846 322 K CB 1.903 34.415 32.500 0.019 0.000 1.141 322 K HN 0.098 nan 8.250 nan 0.000 0.434 323 L N 1.039 122.306 121.223 0.074 0.000 2.313 323 L HA 0.541 4.881 4.340 0.000 0.000 0.268 323 L C -0.257 176.721 176.870 0.180 0.000 1.010 323 L CA -0.528 54.396 54.840 0.140 0.000 0.814 323 L CB 1.398 43.561 42.059 0.173 0.000 1.304 323 L HN 0.529 nan 8.230 nan 0.000 0.441 324 R N 0.590 121.219 120.500 0.216 0.000 2.621 324 R HA 0.405 4.745 4.340 0.000 0.000 0.284 324 R C -1.806 174.592 176.300 0.164 0.000 0.998 324 R CA -0.646 55.550 56.100 0.161 0.000 0.895 324 R CB 1.881 32.213 30.300 0.053 0.000 1.195 324 R HN 0.429 nan 8.270 nan 0.000 0.450 325 F N 3.976 123.883 119.950 -0.071 0.000 2.405 325 F HA 0.510 5.037 4.527 0.000 0.000 0.355 325 F C -0.507 175.146 175.800 -0.245 0.000 1.121 325 F CA -0.101 57.710 58.000 -0.315 0.000 1.112 325 F CB 0.619 39.351 39.000 -0.446 0.000 1.126 325 F HN 0.308 nan 8.300 nan 0.000 0.481 326 R N 4.273 124.219 120.500 -0.923 0.000 2.594 326 R HA 0.373 4.713 4.340 0.000 0.000 0.265 326 R C -0.424 175.252 176.300 -1.040 0.000 1.070 326 R CA -1.019 54.625 56.100 -0.761 0.000 0.909 326 R CB 1.965 32.015 30.300 -0.418 0.000 1.243 326 R HN 0.770 nan 8.270 nan 0.000 0.455 327 R N 0.664 120.729 120.500 -0.725 0.000 3.651 327 R HA -0.221 4.119 4.340 0.000 0.000 0.292 327 R C 0.523 176.477 176.300 -0.577 0.000 1.161 327 R CA 0.894 56.650 56.100 -0.573 0.000 0.787 327 R CB -1.620 28.361 30.300 -0.533 0.000 1.249 327 R HN 1.159 nan 8.270 nan 0.000 0.476 328 G N -1.178 107.210 108.800 -0.686 0.000 2.157 328 G HA2 -0.354 3.606 3.960 0.000 0.000 0.248 328 G HA3 -0.354 3.606 3.960 0.000 0.000 0.248 328 G C -0.206 174.555 174.900 -0.232 0.000 0.979 328 G CA 0.596 45.540 45.100 -0.260 0.000 0.650 328 G HN 0.815 nan 8.290 nan 0.000 0.529 329 Y N -3.105 116.734 120.300 -0.768 0.000 2.624 329 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 329 Y C -0.464 175.182 175.900 -0.423 0.000 1.155 329 Y CA -2.942 54.871 58.100 -0.478 0.000 1.046 329 Y CB 0.560 38.831 38.460 -0.315 0.000 1.316 329 Y HN 0.073 nan 8.280 nan 0.000 0.457 330 Y N 1.287 121.706 120.300 0.199 0.000 2.377 330 Y HA 0.544 5.094 4.550 0.000 0.000 0.330 330 Y C 0.594 176.592 175.900 0.163 0.000 1.108 330 Y CA 0.514 58.735 58.100 0.201 0.000 1.308 330 Y CB 1.445 40.050 38.460 0.242 0.000 1.216 330 Y HN 0.689 nan 8.280 nan 0.000 0.518 331 S N 4.356 120.195 115.700 0.232 0.000 2.634 331 S HA 0.510 4.980 4.470 0.000 0.000 0.296 331 S C -2.703 171.972 174.600 0.125 0.000 1.104 331 S CA -1.738 56.562 58.200 0.166 0.000 0.920 331 S CB 1.628 64.878 63.200 0.083 0.000 1.111 331 S HN 0.326 nan 8.310 nan 0.000 0.493 332 P HA 0.145 nan 4.420 nan 0.000 0.271 332 P C -0.971 176.344 177.300 0.025 0.000 1.216 332 P CA -0.193 62.938 63.100 0.052 0.000 0.776 332 P CB 0.319 32.043 31.700 0.040 0.000 0.881 333 V N 4.943 124.867 119.914 0.016 0.000 2.432 333 V HA 0.199 4.319 4.120 0.000 0.000 0.271 333 V C 0.699 176.774 176.094 -0.031 0.000 1.046 333 V CA -0.097 62.199 62.300 -0.006 0.000 0.945 333 V CB 0.196 32.021 31.823 0.004 0.000 0.992 333 V HN 0.364 nan 8.190 nan 0.000 0.471 334 L N 4.387 125.573 121.223 -0.062 0.000 2.342 334 L HA 0.566 4.906 4.340 0.000 0.000 0.271 334 L C 0.132 176.947 176.870 -0.091 0.000 1.008 334 L CA -0.967 53.819 54.840 -0.090 0.000 0.818 334 L CB 2.052 44.013 42.059 -0.163 0.000 1.296 334 L HN 0.721 nan 8.230 nan 0.000 0.427 335 D N 0.014 120.369 120.400 -0.075 0.000 2.325 335 D HA -0.058 4.582 4.640 0.000 0.000 0.262 335 D C 0.737 176.973 176.300 -0.107 0.000 1.263 335 D CA -0.294 53.671 54.000 -0.058 0.000 1.020 335 D CB 0.319 41.117 40.800 -0.002 0.000 1.117 335 D HN 0.680 nan 8.370 nan 0.000 0.545 336 E N -1.749 118.364 120.200 -0.144 0.000 2.516 336 E HA -0.132 4.218 4.350 0.000 0.000 0.199 336 E C 0.226 176.542 176.600 -0.474 0.000 1.069 336 E CA 0.578 56.792 56.400 -0.310 0.000 0.876 336 E CB -0.540 28.923 29.700 -0.395 0.000 0.843 336 E HN 0.521 nan 8.360 nan 0.000 0.530 337 Y N -0.115 120.077 120.300 -0.179 0.000 2.706 337 Y HA 0.248 4.798 4.550 0.000 0.000 0.255 337 Y C -0.245 175.638 175.900 -0.028 0.000 1.163 337 Y CA -0.597 57.270 58.100 -0.387 0.000 1.174 337 Y CB -0.018 38.103 38.460 -0.565 0.000 1.200 337 Y HN 0.115 nan 8.280 nan 0.000 0.544 338 H N -0.026 119.079 119.070 0.058 0.000 2.839 338 H HA -0.165 4.391 4.556 0.000 0.000 0.298 338 H C -0.027 175.295 175.328 -0.011 0.000 1.224 338 H CA 0.554 56.667 56.048 0.108 0.000 1.144 338 H CB -0.803 29.121 29.762 0.271 0.000 1.372 338 H HN 0.464 nan 8.280 nan 0.000 0.408 339 R N 0.114 120.562 120.500 -0.088 0.000 2.460 339 R HA 0.233 4.573 4.340 0.000 0.000 0.303 339 R C 1.093 177.316 176.300 -0.129 0.000 0.968 339 R CA -0.770 55.186 56.100 -0.241 0.000 0.889 339 R CB 1.216 31.265 30.300 -0.418 0.000 1.123 339 R HN -0.037 nan 8.270 nan 0.000 0.455 340 I N 1.246 121.748 120.570 -0.114 0.000 2.716 340 I HA 0.026 4.196 4.170 0.000 0.000 0.259 340 I C 0.304 176.383 176.117 -0.064 0.000 1.172 340 I CA 1.321 62.581 61.300 -0.068 0.000 1.478 340 I CB -0.069 37.899 38.000 -0.053 0.000 1.104 340 I HN 0.468 nan 8.210 nan 0.000 0.439 341 K N -0.053 120.295 120.400 -0.086 0.000 2.755 341 K HA 0.051 4.371 4.320 0.000 0.000 0.285 341 K C -1.559 175.003 176.600 -0.064 0.000 1.035 341 K CA -0.669 55.590 56.287 -0.048 0.000 0.856 341 K CB 0.749 33.242 32.500 -0.012 0.000 1.464 341 K HN -0.349 nan 8.250 nan 0.000 0.372 342 D N 0.856 121.246 120.400 -0.016 0.000 2.472 342 D HA 0.228 4.868 4.640 0.000 0.000 0.248 342 D C 1.140 177.500 176.300 0.100 0.000 1.174 342 D CA 2.423 56.421 54.000 -0.005 0.000 0.883 342 D CB 0.517 41.328 40.800 0.018 0.000 1.149 342 D HN 0.792 nan 8.370 nan 0.000 0.488 343 G N 2.465 111.288 108.800 0.038 0.000 2.217 343 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 343 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 343 G C 0.400 175.298 174.900 -0.003 0.000 0.990 343 G CA -0.198 45.028 45.100 0.210 0.000 0.627 343 G HN 0.524 nan 8.290 nan 0.000 0.522 344 I N 1.347 121.816 120.570 -0.169 0.000 2.354 344 I HA 0.476 4.646 4.170 0.000 0.000 0.286 344 I C -0.177 175.856 176.117 -0.140 0.000 1.007 344 I CA -1.147 60.035 61.300 -0.198 0.000 1.167 344 I CB 0.786 38.635 38.000 -0.253 0.000 1.320 344 I HN 0.002 nan 8.210 nan 0.000 0.458 345 Y N 5.053 125.327 120.300 -0.042 0.000 2.335 345 Y HA 0.552 5.102 4.550 0.000 0.000 0.323 345 Y C 0.247 176.162 175.900 0.025 0.000 1.224 345 Y CA -0.736 57.385 58.100 0.034 0.000 1.241 345 Y CB 1.477 39.980 38.460 0.072 0.000 1.235 345 Y HN 0.159 nan 8.280 nan 0.000 0.492 346 V N 1.901 121.947 119.914 0.220 0.000 2.540 346 V HA 0.882 5.002 4.120 0.000 0.000 0.302 346 V C -0.532 175.678 176.094 0.194 0.000 1.035 346 V CA -0.872 61.521 62.300 0.155 0.000 0.873 346 V CB 1.252 33.137 31.823 0.104 0.000 0.992 346 V HN 0.864 nan 8.190 nan 0.000 0.428 347 A N 2.992 125.878 122.820 0.110 0.000 2.486 347 A HA 1.017 5.337 4.320 0.000 0.000 0.300 347 A C 0.157 177.763 177.584 0.036 0.000 1.048 347 A CA 0.120 52.195 52.037 0.063 0.000 0.696 347 A CB 1.773 20.763 19.000 -0.017 0.000 1.278 347 A HN 2.201 nan 8.150 nan 0.000 0.405 348 G N 0.403 109.220 108.800 0.028 0.000 2.445 348 G HA2 0.115 4.075 3.960 0.000 0.000 0.212 348 G HA3 0.115 4.075 3.960 0.000 0.000 0.212 348 G C 0.986 175.905 174.900 0.032 0.000 1.217 348 G CA 0.550 45.665 45.100 0.024 0.000 1.002 348 G HN 2.166 nan 8.290 nan 0.000 0.574 349 S N 0.388 116.102 115.700 0.024 0.000 2.607 349 S HA 0.439 4.909 4.470 0.000 0.000 0.224 349 S C 2.291 176.889 174.600 -0.004 0.000 0.969 349 S CA 1.306 59.504 58.200 -0.002 0.000 0.927 349 S CB 0.223 63.416 63.200 -0.012 0.000 0.772 349 S HN 2.040 nan 8.310 nan 0.000 0.533 350 A N 1.297 124.130 122.820 0.022 0.000 2.014 350 A HA 0.180 4.500 4.320 0.000 0.000 0.218 350 A C 2.167 179.785 177.584 0.057 0.000 1.163 350 A CA 1.243 53.298 52.037 0.030 0.000 0.652 350 A CB -0.602 18.417 19.000 0.033 0.000 0.808 350 A HN 0.451 nan 8.150 nan 0.000 0.449 351 V N -0.335 119.625 119.914 0.077 0.000 2.374 351 V HA 0.079 4.199 4.120 0.000 0.000 0.241 351 V C 1.128 177.298 176.094 0.127 0.000 1.034 351 V CA 1.582 63.946 62.300 0.107 0.000 1.037 351 V CB -0.381 31.534 31.823 0.152 0.000 0.682 351 V HN 0.778 nan 8.190 nan 0.000 0.463 352 S N -1.391 114.375 115.700 0.111 0.000 2.587 352 S HA 0.533 5.003 4.470 0.000 0.000 0.269 352 S C -1.343 173.276 174.600 0.032 0.000 1.154 352 S CA -0.801 57.493 58.200 0.156 0.000 0.824 352 S CB 1.677 64.988 63.200 0.185 0.000 1.118 352 S HN -0.033 nan 8.310 nan 0.000 0.462 353 I N 2.677 123.235 120.570 -0.020 0.000 2.416 353 I HA 0.529 4.699 4.170 0.000 0.000 0.288 353 I C 0.427 176.543 176.117 -0.003 0.000 1.051 353 I CA 0.301 61.543 61.300 -0.097 0.000 1.375 353 I CB -0.179 37.684 38.000 -0.230 0.000 1.407 353 I HN 0.955 nan 8.210 nan 0.000 0.516 354 K N 5.837 126.215 120.400 -0.035 0.000 2.711 354 K HA 0.563 4.883 4.320 0.000 0.000 0.294 354 K C -3.323 173.218 176.600 -0.098 0.000 1.037 354 K CA -1.559 54.715 56.287 -0.022 0.000 0.858 354 K CB 0.708 33.213 32.500 0.008 0.000 1.521 354 K HN 0.011 nan 8.250 nan 0.000 0.386 355 P HA 0.013 nan 4.420 nan 0.000 0.267 355 P C 0.347 177.563 177.300 -0.140 0.000 1.201 355 P CA -0.163 62.852 63.100 -0.141 0.000 0.775 355 P CB 0.206 31.871 31.700 -0.057 0.000 0.854 356 H N 0.648 119.761 119.070 0.071 0.000 2.319 356 H HA -0.219 4.337 4.556 0.000 0.000 0.297 356 H C 1.690 177.115 175.328 0.161 0.000 1.097 356 H CA 1.926 58.066 56.048 0.153 0.000 1.285 356 H CB -0.857 29.065 29.762 0.266 0.000 1.368 356 H HN 0.521 nan 8.280 nan 0.000 0.495 357 Y N 1.369 121.677 120.300 0.013 0.000 2.207 357 Y HA -0.217 4.333 4.550 0.000 0.000 0.287 357 Y C 2.646 178.393 175.900 -0.255 0.000 1.156 357 Y CA 1.277 59.163 58.100 -0.358 0.000 1.182 357 Y CB -0.457 37.587 38.460 -0.694 0.000 0.979 357 Y HN 0.182 nan 8.280 nan 0.000 0.521 358 A N 0.325 122.863 122.820 -0.470 0.000 1.898 358 A HA -0.198 4.122 4.320 0.000 0.000 0.216 358 A C 2.088 179.513 177.584 -0.264 0.000 1.181 358 A CA 1.781 53.493 52.037 -0.542 0.000 0.620 358 A CB -0.687 17.946 19.000 -0.612 0.000 0.819 358 A HN 0.575 nan 8.150 nan 0.000 0.442 359 N N -1.403 117.224 118.700 -0.121 0.000 2.244 359 N HA -0.155 4.585 4.740 0.000 0.000 0.183 359 N C 1.551 177.043 175.510 -0.029 0.000 1.016 359 N CA 1.542 54.568 53.050 -0.039 0.000 0.866 359 N CB -0.602 37.908 38.487 0.039 0.000 0.980 359 N HN 0.737 nan 8.380 nan 0.000 0.430 360 Y N 1.846 122.075 120.300 -0.119 0.000 2.128 360 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 360 Y C 2.183 177.914 175.900 -0.283 0.000 1.154 360 Y CA 1.375 59.401 58.100 -0.124 0.000 1.149 360 Y CB -0.291 38.175 38.460 0.011 0.000 0.976 360 Y HN -0.064 nan 8.280 nan 0.000 0.505 361 L N 0.207 121.134 121.223 -0.494 0.000 2.046 361 L HA -0.220 4.120 4.340 0.000 0.000 0.208 361 L C 2.544 179.117 176.870 -0.495 0.000 1.077 361 L CA 1.882 56.379 54.840 -0.572 0.000 0.747 361 L CB -0.652 41.176 42.059 -0.386 0.000 0.896 361 L HN 0.289 nan 8.230 nan 0.000 0.432 362 E N 0.127 120.128 120.200 -0.333 0.000 2.118 362 E HA -0.193 4.157 4.350 0.000 0.000 0.195 362 E C 2.174 178.578 176.600 -0.327 0.000 0.992 362 E CA 1.077 57.301 56.400 -0.293 0.000 0.804 362 E CB -0.125 29.473 29.700 -0.171 0.000 0.741 362 E HN 0.497 nan 8.360 nan 0.000 0.458 363 G N 1.123 109.730 108.800 -0.323 0.000 2.402 363 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 363 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 363 G C 1.500 176.145 174.900 -0.425 0.000 1.162 363 G CA 0.494 45.414 45.100 -0.300 0.000 0.777 363 G HN 0.087 nan 8.290 nan 0.000 0.539 364 K N -0.016 119.978 120.400 -0.676 0.000 2.063 364 K HA -0.054 4.266 4.320 0.000 0.000 0.208 364 K C 2.426 178.556 176.600 -0.782 0.000 1.048 364 K CA 1.009 56.750 56.287 -0.910 0.000 0.928 364 K CB -0.589 30.936 32.500 -1.625 0.000 0.713 364 K HN 0.363 nan 8.250 nan 0.000 0.442 365 L N 1.109 121.938 121.223 -0.655 0.000 1.970 365 L HA -0.151 4.189 4.340 0.000 0.000 0.212 365 L C 2.237 178.892 176.870 -0.357 0.000 1.071 365 L CA 1.494 56.099 54.840 -0.391 0.000 0.751 365 L CB -0.741 41.129 42.059 -0.316 0.000 0.889 365 L HN -0.133 nan 8.230 nan 0.000 0.432 366 V N 0.417 120.187 119.914 -0.239 0.000 2.332 366 V HA -0.241 3.879 4.120 0.000 0.000 0.248 366 V C 2.563 178.509 176.094 -0.246 0.000 1.055 366 V CA 1.982 64.236 62.300 -0.077 0.000 1.038 366 V CB -1.222 30.596 31.823 -0.008 0.000 0.651 366 V HN 0.714 nan 8.190 nan 0.000 0.450 367 G N -1.032 107.608 108.800 -0.265 0.000 2.422 367 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 367 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 367 G C 1.759 176.556 174.900 -0.173 0.000 1.146 367 G CA 0.950 45.904 45.100 -0.243 0.000 0.769 367 G HN 0.628 nan 8.290 nan 0.000 0.547 368 A N 0.182 122.907 122.820 -0.159 0.000 1.902 368 A HA 0.014 4.334 4.320 0.000 0.000 0.217 368 A C 2.213 179.798 177.584 0.002 0.000 1.181 368 A CA 1.501 53.504 52.037 -0.058 0.000 0.623 368 A CB -0.640 18.350 19.000 -0.017 0.000 0.818 368 A HN 0.347 nan 8.150 nan 0.000 0.443 369 Y N 0.102 120.416 120.300 0.023 0.000 2.128 369 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 369 Y C 2.338 178.258 175.900 0.034 0.000 1.154 369 Y CA 1.389 59.543 58.100 0.090 0.000 1.149 369 Y CB -0.762 37.835 38.460 0.228 0.000 0.976 369 Y HN 0.519 nan 8.280 nan 0.000 0.505 370 I N -1.875 118.697 120.570 0.003 0.000 2.439 370 I HA -0.143 4.028 4.170 0.000 0.000 0.251 370 I C 1.970 178.230 176.117 0.239 0.000 1.139 370 I CA 1.321 62.654 61.300 0.055 0.000 1.438 370 I CB -0.770 37.130 38.000 -0.167 0.000 1.085 370 I HN 0.048 nan 8.210 nan 0.000 0.427 371 L N 0.900 122.202 121.223 0.132 0.000 2.046 371 L HA -0.159 4.181 4.340 0.000 0.000 0.208 371 L C 2.524 179.589 176.870 0.325 0.000 1.077 371 L CA 1.805 56.772 54.840 0.213 0.000 0.747 371 L CB -1.010 41.131 42.059 0.136 0.000 0.896 371 L HN 0.316 nan 8.230 nan 0.000 0.432 372 K N -0.556 119.993 120.400 0.249 0.000 2.025 372 K HA -0.184 4.136 4.320 0.000 0.000 0.207 372 K C 1.985 178.706 176.600 0.202 0.000 1.049 372 K CA 1.443 57.859 56.287 0.216 0.000 0.933 372 K CB -0.048 32.583 32.500 0.219 0.000 0.714 372 K HN 0.407 nan 8.250 nan 0.000 0.438 373 E N -0.571 119.768 120.200 0.232 0.000 2.147 373 E HA -0.210 4.140 4.350 0.000 0.000 0.199 373 E C 1.651 178.330 176.600 0.131 0.000 1.005 373 E CA 1.411 57.914 56.400 0.172 0.000 0.810 373 E CB -0.131 29.704 29.700 0.226 0.000 0.736 373 E HN 0.277 nan 8.360 nan 0.000 0.460 374 F N -0.980 119.036 119.950 0.109 0.000 2.811 374 F HA 0.089 4.616 4.527 0.000 0.000 0.301 374 F C 1.638 177.398 175.800 -0.066 0.000 1.151 374 F CA 0.633 58.697 58.000 0.108 0.000 1.412 374 F CB 0.899 40.068 39.000 0.283 0.000 1.113 374 F HN 0.136 nan 8.300 nan 0.000 0.579 375 G N -1.120 107.707 108.800 0.045 0.000 2.176 375 G HA2 -0.291 3.669 3.960 0.000 0.000 0.232 375 G HA3 -0.291 3.669 3.960 0.000 0.000 0.232 375 G C 0.044 174.781 174.900 -0.271 0.000 0.986 375 G CA -0.504 44.504 45.100 -0.155 0.000 0.643 375 G HN 0.255 nan 8.290 nan 0.000 0.522 376 Y N 1.123 121.410 120.300 -0.023 0.000 2.314 376 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 376 Y C 0.783 176.647 175.900 -0.060 0.000 1.266 376 Y CA -0.353 57.651 58.100 -0.160 0.000 1.391 376 Y CB 0.681 38.949 38.460 -0.320 0.000 1.306 376 Y HN 0.062 nan 8.280 nan 0.000 0.558 377 D N 1.842 122.291 120.400 0.082 0.000 2.441 377 D HA 0.421 5.061 4.640 0.000 0.000 0.221 377 D C -0.873 175.503 176.300 0.127 0.000 1.156 377 D CA 0.106 54.156 54.000 0.083 0.000 0.896 377 D CB 0.173 41.003 40.800 0.049 0.000 1.028 377 D HN 0.653 nan 8.370 nan 0.000 0.509 378 A N 3.313 126.211 122.820 0.130 0.000 2.346 378 A HA 0.599 4.919 4.320 0.000 0.000 0.313 378 A C -0.867 176.758 177.584 0.068 0.000 1.140 378 A CA -0.676 51.432 52.037 0.119 0.000 0.826 378 A CB 1.349 20.433 19.000 0.140 0.000 1.332 378 A HN 0.428 nan 8.150 nan 0.000 0.457 379 Q N 0.326 120.140 119.800 0.023 0.000 3.122 379 Q HA 0.292 4.632 4.340 0.000 0.000 0.282 379 Q C -2.427 173.512 176.000 -0.101 0.000 0.947 379 Q CA -1.513 54.265 55.803 -0.041 0.000 0.812 379 Q CB 1.057 29.742 28.738 -0.088 0.000 1.333 379 Q HN 0.490 nan 8.270 nan 0.000 0.430 380 P HA -0.193 nan 4.420 nan 0.000 0.220 380 P C 0.896 178.117 177.300 -0.133 0.000 1.148 380 P CA 0.869 63.867 63.100 -0.170 0.000 0.803 380 P CB 0.127 31.489 31.700 -0.564 0.000 0.782 381 C N -0.007 119.243 119.300 -0.082 0.000 2.419 381 C HA -0.038 4.422 4.460 0.000 0.000 0.281 381 C C 2.788 177.723 174.990 -0.092 0.000 1.336 381 C CA 0.003 58.997 59.018 -0.040 0.000 1.770 381 C CB -2.144 25.599 27.740 0.005 0.000 1.929 381 C HN 0.265 nan 8.230 nan 0.000 0.509 382 I N -0.501 119.939 120.570 -0.218 0.000 2.394 382 I HA -0.128 4.042 4.170 0.000 0.000 0.251 382 I C 2.190 178.146 176.117 -0.269 0.000 1.136 382 I CA 1.886 63.021 61.300 -0.275 0.000 1.425 382 I CB -1.252 36.526 38.000 -0.370 0.000 1.079 382 I HN 0.280 nan 8.210 nan 0.000 0.425 383 Y N 1.879 122.125 120.300 -0.089 0.000 2.243 383 Y HA -0.013 4.537 4.550 0.000 0.000 0.293 383 Y C 2.780 178.631 175.900 -0.082 0.000 1.124 383 Y CA 0.967 58.995 58.100 -0.118 0.000 1.159 383 Y CB -0.920 37.420 38.460 -0.199 0.000 1.008 383 Y HN 0.121 nan 8.280 nan 0.000 0.527 384 E N 0.798 121.041 120.200 0.071 0.000 2.068 384 E HA -0.295 4.055 4.350 0.000 0.000 0.207 384 E C 2.130 178.773 176.600 0.072 0.000 1.032 384 E CA 1.970 58.413 56.400 0.073 0.000 0.839 384 E CB -0.319 29.425 29.700 0.073 0.000 0.758 384 E HN 0.756 nan 8.360 nan 0.000 0.457 385 E N 0.151 120.377 120.200 0.043 0.000 2.152 385 E HA -0.165 4.185 4.350 0.000 0.000 0.192 385 E C 1.781 178.418 176.600 0.063 0.000 0.983 385 E CA 0.765 57.190 56.400 0.042 0.000 0.818 385 E CB 0.044 29.754 29.700 0.017 0.000 0.758 385 E HN -0.075 nan 8.360 nan 0.000 0.467 386 K N 1.076 121.523 120.400 0.078 0.000 2.097 386 K HA -0.059 4.261 4.320 0.000 0.000 0.206 386 K C 2.242 178.967 176.600 0.208 0.000 1.049 386 K CA 0.757 57.127 56.287 0.138 0.000 0.933 386 K CB -0.572 32.019 32.500 0.151 0.000 0.717 386 K HN 0.284 nan 8.250 nan 0.000 0.442 387 L N 0.503 121.823 121.223 0.162 0.000 2.046 387 L HA -0.170 4.170 4.340 0.000 0.000 0.208 387 L C 2.404 179.410 176.870 0.226 0.000 1.077 387 L CA 1.206 56.162 54.840 0.192 0.000 0.747 387 L CB -0.198 41.928 42.059 0.111 0.000 0.896 387 L HN 0.186 nan 8.230 nan 0.000 0.432 388 R N -0.338 120.247 120.500 0.142 0.000 2.211 388 R HA -0.234 4.106 4.340 0.000 0.000 0.240 388 R C 1.797 178.132 176.300 0.058 0.000 1.144 388 R CA 1.042 57.199 56.100 0.096 0.000 0.992 388 R CB -0.206 30.131 30.300 0.061 0.000 0.869 388 R HN 0.228 nan 8.270 nan 0.000 0.462 389 E N -0.329 119.892 120.200 0.035 0.000 2.472 389 E HA -0.076 4.274 4.350 0.000 0.000 0.200 389 E C -0.755 175.626 176.600 -0.364 0.000 1.046 389 E CA 0.689 56.987 56.400 -0.169 0.000 0.871 389 E CB 0.180 29.734 29.700 -0.243 0.000 0.806 389 E HN 0.255 nan 8.360 nan 0.000 0.533 390 Y N 0.463 120.789 120.300 0.043 0.000 2.447 390 Y HA 0.250 4.800 4.550 0.000 0.000 0.325 390 Y C -0.159 175.763 175.900 0.037 0.000 0.976 390 Y CA -0.945 57.180 58.100 0.042 0.000 1.280 390 Y CB 0.997 39.487 38.460 0.050 0.000 1.104 390 Y HN -0.154 nan 8.280 nan 0.000 0.486 391 E N 6.141 126.418 120.200 0.129 0.000 2.324 391 E HA 0.168 4.518 4.350 0.000 0.000 0.271 391 E C -2.250 174.419 176.600 0.114 0.000 1.028 391 E CA -1.843 54.613 56.400 0.093 0.000 0.890 391 E CB 0.742 30.472 29.700 0.050 0.000 1.004 391 E HN 0.291 nan 8.360 nan 0.000 0.431 392 P HA -0.001 nan 4.420 nan 0.000 0.268 392 P C -0.829 176.535 177.300 0.106 0.000 1.204 392 P CA 0.301 63.467 63.100 0.111 0.000 0.768 392 P CB 0.642 32.406 31.700 0.108 0.000 0.842 393 E N 0.934 121.207 120.200 0.121 0.000 2.390 393 E HA 0.200 4.550 4.350 0.000 0.000 0.261 393 E C 0.146 176.854 176.600 0.179 0.000 1.076 393 E CA -0.123 56.346 56.400 0.114 0.000 0.905 393 E CB 0.491 30.238 29.700 0.078 0.000 0.984 393 E HN 0.413 nan 8.360 nan 0.000 0.427 394 S N 1.569 117.343 115.700 0.122 0.000 2.713 394 S HA 0.516 4.986 4.470 0.000 0.000 0.283 394 S C -0.312 174.380 174.600 0.154 0.000 1.161 394 S CA -0.777 57.496 58.200 0.121 0.000 0.999 394 S CB 0.734 63.957 63.200 0.039 0.000 1.039 394 S HN 0.301 nan 8.310 nan 0.000 0.548 395 L N 1.289 122.611 121.223 0.165 0.000 2.410 395 L HA 0.406 4.746 4.340 0.000 0.000 0.270 395 L C -0.067 176.893 176.870 0.149 0.000 0.983 395 L CA -0.599 54.335 54.840 0.157 0.000 0.822 395 L CB 2.140 44.309 42.059 0.183 0.000 1.285 395 L HN 0.556 nan 8.230 nan 0.000 0.409 396 S N 2.709 118.495 115.700 0.142 0.000 2.549 396 S HA 0.297 4.767 4.470 0.000 0.000 0.286 396 S C 0.018 174.743 174.600 0.209 0.000 1.314 396 S CA -0.220 58.071 58.200 0.150 0.000 1.062 396 S CB 0.178 63.455 63.200 0.129 0.000 0.865 396 S HN 0.269 nan 8.310 nan 0.000 0.498 397 I N 5.430 126.133 120.570 0.222 0.000 2.371 397 I HA 0.220 4.390 4.170 0.000 0.000 0.290 397 I C -1.920 174.316 176.117 0.198 0.000 1.028 397 I CA -1.996 59.468 61.300 0.272 0.000 1.345 397 I CB 0.573 38.738 38.000 0.275 0.000 1.407 397 I HN 0.386 nan 8.210 nan 0.000 0.501 398 P HA 0.199 nan 4.420 nan 0.000 0.271 398 P C -0.903 176.467 177.300 0.117 0.000 1.226 398 P CA -0.453 62.746 63.100 0.165 0.000 0.765 398 P CB 0.409 32.225 31.700 0.193 0.000 0.835 399 R N 3.253 123.809 120.500 0.095 0.000 2.248 399 R HA 0.291 4.631 4.340 0.000 0.000 0.337 399 R C -0.023 176.321 176.300 0.072 0.000 1.106 399 R CA -0.150 55.990 56.100 0.066 0.000 0.959 399 R CB -0.620 29.706 30.300 0.044 0.000 1.075 399 R HN 0.479 nan 8.270 nan 0.000 0.480 400 I N 5.677 126.301 120.570 0.090 0.000 2.505 400 I HA 0.097 4.267 4.170 0.000 0.000 0.287 400 I C -1.512 174.636 176.117 0.053 0.000 1.104 400 I CA -1.599 59.783 61.300 0.136 0.000 1.387 400 I CB 0.637 38.743 38.000 0.177 0.000 1.404 400 I HN 0.335 nan 8.210 nan 0.000 0.528 401 P HA 0.101 nan 4.420 nan 0.000 0.249 401 P C 0.740 177.912 177.300 -0.213 0.000 1.737 401 P CA -0.004 62.970 63.100 -0.210 0.000 1.128 401 P CB 0.268 31.744 31.700 -0.373 0.000 1.942 402 L N 1.557 122.778 121.223 -0.003 0.000 2.017 402 L HA -0.203 4.137 4.340 0.000 0.000 0.208 402 L C 2.402 179.306 176.870 0.057 0.000 1.073 402 L CA 2.000 56.900 54.840 0.099 0.000 0.745 402 L CB -0.941 41.168 42.059 0.084 0.000 0.894 402 L HN 0.236 nan 8.230 nan 0.000 0.432 403 D N 0.401 120.801 120.400 0.000 0.000 2.190 403 D HA -0.287 4.353 4.640 0.000 0.000 0.200 403 D C 1.950 178.234 176.300 -0.027 0.000 0.992 403 D CA 1.477 55.474 54.000 -0.006 0.000 0.854 403 D CB -0.227 40.562 40.800 -0.017 0.000 0.936 403 D HN 0.186 nan 8.370 nan 0.000 0.462 404 K N -1.111 119.223 120.400 -0.109 0.000 2.426 404 K HA 0.117 4.437 4.320 0.000 0.000 0.193 404 K C -0.205 176.332 176.600 -0.104 0.000 1.028 404 K CA -0.165 56.032 56.287 -0.151 0.000 1.047 404 K CB -0.018 32.335 32.500 -0.246 0.000 0.821 404 K HN -0.072 nan 8.250 nan 0.000 0.513 405 F N 1.062 121.028 119.950 0.027 0.000 2.399 405 F HA 0.276 4.803 4.527 0.000 0.000 0.328 405 F C 0.561 176.374 175.800 0.022 0.000 1.084 405 F CA -1.766 56.252 58.000 0.031 0.000 1.053 405 F CB 0.797 39.818 39.000 0.036 0.000 1.209 405 F HN -0.022 nan 8.300 nan 0.000 0.502 406 N N 3.345 122.203 118.700 0.263 0.000 2.482 406 N HA 0.037 4.777 4.740 0.000 0.000 0.242 406 N C 0.602 176.158 175.510 0.076 0.000 1.100 406 N CA -0.395 52.731 53.050 0.127 0.000 0.946 406 N CB 0.488 39.025 38.487 0.082 0.000 1.227 406 N HN 0.452 nan 8.380 nan 0.000 0.508 407 L N 4.044 125.313 121.223 0.078 0.000 2.131 407 L HA -0.170 4.170 4.340 0.000 0.000 0.210 407 L C 2.107 178.971 176.870 -0.010 0.000 1.092 407 L CA 1.699 56.564 54.840 0.042 0.000 0.759 407 L CB -0.787 41.307 42.059 0.059 0.000 0.903 407 L HN 0.696 nan 8.230 nan 0.000 0.435 408 E N -1.915 118.282 120.200 -0.006 0.000 2.418 408 E HA -0.164 4.186 4.350 0.000 0.000 0.197 408 E C 1.141 177.715 176.600 -0.042 0.000 1.026 408 E CA 0.944 57.331 56.400 -0.022 0.000 0.862 408 E CB -0.167 29.524 29.700 -0.014 0.000 0.799 408 E HN 0.339 nan 8.360 nan 0.000 0.518 409 D N 0.588 120.957 120.400 -0.052 0.000 2.327 409 D HA -0.016 4.624 4.640 0.000 0.000 0.205 409 D C 0.128 176.355 176.300 -0.122 0.000 0.989 409 D CA 0.263 54.221 54.000 -0.070 0.000 0.873 409 D CB 0.640 41.411 40.800 -0.047 0.000 0.955 409 D HN 0.134 nan 8.370 nan 0.000 0.515 410 V N 2.136 121.945 119.914 -0.176 0.000 2.408 410 V HA 0.210 4.330 4.120 0.000 0.000 0.267 410 V C -0.726 175.274 176.094 -0.157 0.000 1.047 410 V CA -0.458 61.682 62.300 -0.267 0.000 0.937 410 V CB 0.999 32.520 31.823 -0.503 0.000 0.999 410 V HN -0.090 nan 8.190 nan 0.000 0.472 411 Q N 5.521 125.252 119.800 -0.114 0.000 2.256 411 Q HA 0.371 4.711 4.340 0.000 0.000 0.254 411 Q C 0.532 176.590 176.000 0.098 0.000 0.916 411 Q CA -0.098 55.708 55.803 0.005 0.000 0.932 411 Q CB 2.384 31.174 28.738 0.087 0.000 1.207 411 Q HN 0.958 nan 8.270 nan 0.000 0.426 412 I N 0.340 120.949 120.570 0.066 0.000 2.512 412 I HA -0.018 4.152 4.170 0.000 0.000 0.247 412 I C 0.115 176.337 176.117 0.175 0.000 1.094 412 I CA 0.659 62.033 61.300 0.124 0.000 1.427 412 I CB 0.588 38.628 38.000 0.066 0.000 1.149 412 I HN 0.490 nan 8.210 nan 0.000 0.438 413 c N 0.015 118.598 118.600 -0.028 0.000 2.531 413 c HA 0.491 5.061 4.570 0.000 0.000 0.369 413 c C 1.916 175.613 174.090 -0.654 0.000 1.258 413 c CA -0.317 55.900 56.329 -0.187 0.000 1.876 413 c CB 0.657 43.145 42.510 -0.037 0.000 2.256 413 c HN 0.590 nan 8.230 nan 0.000 0.510 414 G N -0.408 108.013 108.800 -0.633 0.000 2.418 414 G HA2 -0.151 3.809 3.960 0.000 0.000 0.217 414 G HA3 -0.151 3.809 3.960 0.000 0.000 0.217 414 G C 1.306 176.053 174.900 -0.255 0.000 1.158 414 G CA 1.440 46.170 45.100 -0.617 0.000 0.771 414 G HN 0.772 nan 8.290 nan 0.000 0.545 415 C N 0.721 119.982 119.300 -0.064 0.000 8.754 415 C HA 0.166 4.626 4.460 0.000 0.000 0.254 415 C C 2.353 177.339 174.990 -0.007 0.000 1.409 415 C CA 1.041 60.111 59.018 0.087 0.000 2.015 415 C CB -0.307 27.552 27.740 0.198 0.000 1.690 415 C HN 0.647 nan 8.230 nan 0.000 0.220 416 D N 0.357 120.766 120.400 0.015 0.000 2.306 416 D HA 0.159 4.799 4.640 0.000 0.000 0.282 416 D C 0.179 176.451 176.300 -0.046 0.000 1.195 416 D CA 1.004 54.984 54.000 -0.033 0.000 0.955 416 D CB -1.265 39.529 40.800 -0.010 0.000 0.921 416 D HN 0.461 nan 8.370 nan 0.000 0.269 417 V N 0.092 119.997 119.914 -0.015 0.000 5.198 417 V HA -0.134 3.986 4.120 0.000 0.000 0.348 417 V C 0.324 176.403 176.094 -0.025 0.000 0.661 417 V CA 0.180 62.477 62.300 -0.005 0.000 1.358 417 V CB -2.785 29.046 31.823 0.013 0.000 1.628 417 V HN 0.771 nan 8.190 nan 0.000 0.466 418 S N 3.431 119.118 115.700 -0.021 0.000 2.652 418 S HA 0.722 5.192 4.470 0.000 0.000 0.270 418 S C 0.683 175.276 174.600 -0.011 0.000 1.243 418 S CA -0.173 58.011 58.200 -0.026 0.000 0.999 418 S CB 2.188 65.369 63.200 -0.031 0.000 0.973 418 S HN 1.049 nan 8.310 nan 0.000 0.544 419 L N 1.159 122.370 121.223 -0.019 0.000 2.191 419 L HA 0.035 4.375 4.340 0.000 0.000 0.212 419 L C 2.410 179.287 176.870 0.011 0.000 1.103 419 L CA 1.775 56.614 54.840 -0.002 0.000 0.769 419 L CB -0.960 41.091 42.059 -0.014 0.000 0.908 419 L HN 0.955 nan 8.230 nan 0.000 0.438 420 K N -0.711 119.692 120.400 0.006 0.000 2.026 420 K HA -0.189 4.131 4.320 0.000 0.000 0.208 420 K C 2.074 178.682 176.600 0.013 0.000 1.048 420 K CA 1.158 57.453 56.287 0.013 0.000 0.929 420 K CB 0.029 32.534 32.500 0.008 0.000 0.713 420 K HN 0.200 nan 8.250 nan 0.000 0.439 421 K N 0.550 120.955 120.400 0.009 0.000 2.063 421 K HA -0.131 4.189 4.320 0.000 0.000 0.208 421 K C 2.161 178.771 176.600 0.018 0.000 1.048 421 K CA 1.228 57.523 56.287 0.014 0.000 0.928 421 K CB -0.457 32.052 32.500 0.015 0.000 0.713 421 K HN 0.074 nan 8.250 nan 0.000 0.442 422 V N 1.401 121.326 119.914 0.018 0.000 2.307 422 V HA -0.235 3.885 4.120 0.000 0.000 0.245 422 V C 2.136 178.240 176.094 0.016 0.000 1.045 422 V CA 2.074 64.385 62.300 0.018 0.000 1.024 422 V CB -0.506 31.328 31.823 0.019 0.000 0.651 422 V HN 0.325 nan 8.190 nan 0.000 0.449 423 D N -0.085 120.326 120.400 0.019 0.000 2.104 423 D HA -0.210 4.430 4.640 0.000 0.000 0.194 423 D C 2.118 178.428 176.300 0.017 0.000 0.994 423 D CA 1.674 55.686 54.000 0.021 0.000 0.830 423 D CB -0.039 40.778 40.800 0.029 0.000 0.959 423 D HN 0.529 nan 8.370 nan 0.000 0.452 424 E N -0.452 119.758 120.200 0.016 0.000 2.048 424 E HA -0.244 4.106 4.350 0.000 0.000 0.202 424 E C 2.375 178.982 176.600 0.012 0.000 1.021 424 E CA 2.009 58.418 56.400 0.014 0.000 0.825 424 E CB -0.245 29.463 29.700 0.013 0.000 0.756 424 E HN 0.398 nan 8.360 nan 0.000 0.454 425 V N -0.509 119.412 119.914 0.012 0.000 2.407 425 V HA -0.226 3.894 4.120 0.000 0.000 0.248 425 V C 2.055 178.153 176.094 0.008 0.000 1.055 425 V CA 1.571 63.877 62.300 0.011 0.000 1.049 425 V CB -0.581 31.249 31.823 0.012 0.000 0.662 425 V HN 0.220 nan 8.190 nan 0.000 0.455 426 I N 0.071 120.645 120.570 0.007 0.000 2.179 426 I HA -0.183 3.987 4.170 0.000 0.000 0.242 426 I C 3.005 179.125 176.117 0.005 0.000 1.088 426 I CA 1.990 63.293 61.300 0.004 0.000 1.357 426 I CB -0.397 37.605 38.000 0.003 0.000 1.051 426 I HN 0.208 nan 8.210 nan 0.000 0.409 427 R N 0.799 121.303 120.500 0.007 0.000 2.105 427 R HA -0.149 4.191 4.340 0.000 0.000 0.239 427 R C 1.530 177.834 176.300 0.006 0.000 1.135 427 R CA 1.068 57.172 56.100 0.007 0.000 0.967 427 R CB -0.044 30.262 30.300 0.010 0.000 0.861 427 R HN 0.040 nan 8.270 nan 0.000 0.442 428 K N -0.650 119.754 120.400 0.006 0.000 2.569 428 K HA 0.139 4.459 4.320 0.000 0.000 0.193 428 K C 0.866 177.468 176.600 0.004 0.000 1.026 428 K CA 0.759 57.049 56.287 0.005 0.000 1.093 428 K CB 0.340 32.843 32.500 0.006 0.000 0.849 428 K HN 0.440 nan 8.250 nan 0.000 0.509 429 G N 0.532 109.334 108.800 0.003 0.000 2.232 429 G HA2 -0.252 3.708 3.960 0.000 0.000 0.226 429 G HA3 -0.252 3.708 3.960 0.000 0.000 0.226 429 G C 0.173 175.073 174.900 0.000 0.000 0.996 429 G CA -0.305 44.796 45.100 0.001 0.000 0.626 429 G HN 0.284 nan 8.290 nan 0.000 0.509 430 I N 2.604 123.175 120.570 0.001 0.000 2.452 430 I HA 0.387 4.557 4.170 0.000 0.000 0.287 430 I C 1.745 177.860 176.117 -0.003 0.000 1.079 430 I CA 1.198 62.498 61.300 -0.001 0.000 1.387 430 I CB 1.515 39.516 38.000 0.001 0.000 1.404 430 I HN 0.333 nan 8.210 nan 0.000 0.522 431 T N -0.198 114.353 114.554 -0.005 0.000 2.954 431 T HA 0.092 4.442 4.350 0.000 0.000 0.252 431 T C 0.562 175.256 174.700 -0.011 0.000 0.983 431 T CA -0.343 61.752 62.100 -0.009 0.000 0.941 431 T CB 0.037 68.900 68.868 -0.009 0.000 1.141 431 T HN 0.425 nan 8.240 nan 0.000 0.500 432 D N 1.687 122.082 120.400 -0.009 0.000 2.358 432 D HA 0.153 4.793 4.640 0.000 0.000 0.258 432 D C 1.226 177.518 176.300 -0.013 0.000 1.223 432 D CA -0.278 53.716 54.000 -0.011 0.000 0.886 432 D CB 0.728 41.522 40.800 -0.009 0.000 1.120 432 D HN 0.255 nan 8.370 nan 0.000 0.482 433 L N 3.170 124.383 121.223 -0.017 0.000 2.191 433 L HA -0.217 4.123 4.340 0.000 0.000 0.212 433 L C 2.272 179.129 176.870 -0.022 0.000 1.103 433 L CA 0.776 55.604 54.840 -0.019 0.000 0.769 433 L CB -0.234 41.811 42.059 -0.024 0.000 0.908 433 L HN 0.437 nan 8.230 nan 0.000 0.438 434 Q N 0.400 120.186 119.800 -0.023 0.000 2.077 434 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 434 Q C 2.093 178.077 176.000 -0.025 0.000 0.989 434 Q CA 1.934 57.722 55.803 -0.026 0.000 0.853 434 Q CB -0.175 28.550 28.738 -0.021 0.000 0.907 434 Q HN 0.512 nan 8.270 nan 0.000 0.418 435 I N -0.860 119.699 120.570 -0.018 0.000 2.333 435 I HA -0.195 3.975 4.170 0.000 0.000 0.246 435 I C 1.945 178.055 176.117 -0.011 0.000 1.106 435 I CA 0.658 61.950 61.300 -0.013 0.000 1.411 435 I CB -0.305 37.691 38.000 -0.007 0.000 1.082 435 I HN 0.155 nan 8.210 nan 0.000 0.420 436 I N 1.067 121.631 120.570 -0.010 0.000 2.163 436 I HA -0.321 3.849 4.170 0.000 0.000 0.243 436 I C 2.594 178.705 176.117 -0.010 0.000 1.085 436 I CA 1.581 62.878 61.300 -0.005 0.000 1.347 436 I CB -0.404 37.594 38.000 -0.004 0.000 1.044 436 I HN 0.130 nan 8.210 nan 0.000 0.408 437 K N 0.126 120.510 120.400 -0.027 0.000 2.074 437 K HA -0.277 4.043 4.320 0.000 0.000 0.209 437 K C 2.303 178.849 176.600 -0.090 0.000 1.048 437 K CA 1.712 57.967 56.287 -0.054 0.000 0.926 437 K CB -0.096 32.366 32.500 -0.063 0.000 0.713 437 K HN 0.081 nan 8.250 nan 0.000 0.444 438 R N 0.724 121.186 120.500 -0.062 0.000 2.080 438 R HA 0.065 4.405 4.340 0.000 0.000 0.222 438 R C 1.995 178.300 176.300 0.007 0.000 1.107 438 R CA 0.846 56.910 56.100 -0.060 0.000 0.980 438 R CB -0.214 30.064 30.300 -0.036 0.000 0.879 438 R HN 0.084 nan 8.270 nan 0.000 0.439 439 L N 0.183 121.418 121.223 0.020 0.000 1.973 439 L HA -0.006 4.334 4.340 0.000 0.000 0.208 439 L C 1.245 178.160 176.870 0.075 0.000 1.073 439 L CA 1.427 56.293 54.840 0.044 0.000 0.746 439 L CB -0.851 41.224 42.059 0.026 0.000 0.891 439 L HN 0.337 nan 8.230 nan 0.000 0.433 440 T N -3.745 110.847 114.554 0.063 0.000 2.788 440 T HA 0.008 4.358 4.350 0.000 0.000 0.287 440 T C 0.583 175.366 174.700 0.138 0.000 1.007 440 T CA -0.350 61.804 62.100 0.090 0.000 1.005 440 T CB 0.633 69.535 68.868 0.057 0.000 1.012 440 T HN 0.187 nan 8.240 nan 0.000 0.530 441 H N 0.612 119.693 119.070 0.019 0.000 2.605 441 H HA 0.243 4.799 4.556 0.000 0.000 0.308 441 H C 0.478 175.822 175.328 0.026 0.000 1.080 441 H CA -0.420 55.643 56.048 0.025 0.000 1.119 441 H CB -0.020 29.765 29.762 0.038 0.000 1.479 441 H HN 0.488 nan 8.280 nan 0.000 0.537 442 L N 0.364 121.622 121.223 0.058 0.000 2.513 442 L HA 0.151 4.491 4.340 0.000 0.000 0.272 442 L C 0.890 177.768 176.870 0.013 0.000 1.187 442 L CA 0.624 55.487 54.840 0.040 0.000 0.895 442 L CB 0.305 42.384 42.059 0.033 0.000 1.147 442 L HN 0.345 nan 8.230 nan 0.000 0.483 443 A N 4.528 127.371 122.820 0.038 0.000 2.952 443 A HA -0.203 4.117 4.320 0.000 0.000 0.252 443 A C 0.852 178.439 177.584 0.006 0.000 1.323 443 A CA 1.603 53.660 52.037 0.033 0.000 0.957 443 A CB -2.069 16.942 19.000 0.017 0.000 1.130 443 A HN 0.782 nan 8.150 nan 0.000 0.799 444 M N -0.826 118.776 119.600 0.003 0.000 2.405 444 M HA 0.266 4.746 4.480 0.000 0.000 0.292 444 M C 1.098 177.460 176.300 0.103 0.000 1.111 444 M CA 0.831 56.119 55.300 -0.021 0.000 0.979 444 M CB -0.024 32.430 32.600 -0.242 0.000 1.426 444 M HN 0.592 nan 8.290 nan 0.000 0.509 445 G N -0.256 108.635 108.800 0.151 0.000 2.606 445 G HA2 0.424 4.384 3.960 0.000 0.000 0.262 445 G HA3 0.424 4.384 3.960 0.000 0.000 0.262 445 G C -0.198 174.869 174.900 0.279 0.000 1.394 445 G CA -0.413 44.846 45.100 0.264 0.000 1.044 445 G HN 0.108 nan 8.290 nan 0.000 0.553 446 F N -0.603 119.389 119.950 0.070 0.000 2.710 446 F HA 0.134 4.661 4.527 0.000 0.000 0.298 446 F C 2.450 178.307 175.800 0.094 0.000 1.137 446 F CA -0.314 57.722 58.000 0.061 0.000 1.444 446 F CB -0.133 38.895 39.000 0.048 0.000 1.111 446 F HN 0.184 nan 8.300 nan 0.000 0.580 447 C N -0.378 119.120 119.300 0.331 0.000 2.539 447 C HA 0.008 4.468 4.460 0.000 0.000 0.271 447 C C 1.167 176.252 174.990 0.159 0.000 1.412 447 C CA -0.124 59.053 59.018 0.266 0.000 1.729 447 C CB -1.249 26.728 27.740 0.395 0.000 1.739 447 C HN 0.449 nan 8.230 nan 0.000 0.570 448 Q N -0.663 119.204 119.800 0.113 0.000 2.481 448 Q HA -0.225 4.115 4.340 0.000 0.000 0.272 448 Q C 1.247 177.274 176.000 0.046 0.000 1.157 448 Q CA 1.308 57.144 55.803 0.055 0.000 0.935 448 Q CB -1.883 26.875 28.738 0.033 0.000 1.338 448 Q HN 1.067 nan 8.270 nan 0.000 0.494 449 G N -0.638 108.208 108.800 0.077 0.000 2.205 449 G HA2 -0.436 3.524 3.960 0.000 0.000 0.261 449 G HA3 -0.436 3.524 3.960 0.000 0.000 0.261 449 G C 0.978 175.914 174.900 0.060 0.000 0.980 449 G CA 0.738 45.883 45.100 0.075 0.000 0.632 449 G HN 0.426 nan 8.290 nan 0.000 0.533 450 R N -0.841 119.654 120.500 -0.009 0.000 2.134 450 R HA -0.184 4.157 4.340 0.000 0.000 0.248 450 R C 1.668 177.795 176.300 -0.289 0.000 1.143 450 R CA 2.281 58.252 56.100 -0.214 0.000 0.957 450 R CB -0.337 29.736 30.300 -0.377 0.000 0.867 450 R HN 0.610 nan 8.270 nan 0.000 0.441 451 Y N -1.836 118.608 120.300 0.240 0.000 2.524 451 Y HA 0.071 4.621 4.550 0.000 0.000 0.266 451 Y C 1.460 177.554 175.900 0.323 0.000 1.180 451 Y CA -0.481 57.804 58.100 0.309 0.000 1.244 451 Y CB 0.557 39.263 38.460 0.411 0.000 1.125 451 Y HN 0.311 nan 8.280 nan 0.000 0.524 452 c N -4.688 114.103 118.600 0.319 0.000 4.498 452 c HA 0.228 4.798 4.570 0.000 0.000 0.505 452 c C 1.980 176.183 174.090 0.188 0.000 1.553 452 c CA -0.458 56.029 56.329 0.264 0.000 2.306 452 c CB -0.690 41.957 42.510 0.229 0.000 3.422 452 c HN 0.437 nan 8.230 nan 0.000 0.612 453 L N 0.780 122.097 121.223 0.158 0.000 1.990 453 L HA -0.109 4.231 4.340 0.000 0.000 0.213 453 L C 2.616 179.581 176.870 0.158 0.000 1.072 453 L CA 2.595 57.505 54.840 0.116 0.000 0.755 453 L CB -0.629 41.474 42.059 0.073 0.000 0.889 453 L HN 0.486 nan 8.230 nan 0.000 0.432 454 F N 1.184 121.204 119.950 0.115 0.000 2.095 454 F HA -0.264 4.263 4.527 0.000 0.000 0.298 454 F C 2.343 178.242 175.800 0.166 0.000 1.104 454 F CA 1.818 59.928 58.000 0.184 0.000 1.232 454 F CB -0.426 38.730 39.000 0.259 0.000 0.987 454 F HN 0.142 nan 8.300 nan 0.000 0.475 455 N N 0.779 119.527 118.700 0.080 0.000 2.094 455 N HA -0.162 4.578 4.740 0.000 0.000 0.191 455 N C 2.153 177.627 175.510 -0.060 0.000 1.023 455 N CA 1.532 54.575 53.050 -0.012 0.000 0.857 455 N CB -1.320 37.244 38.487 0.128 0.000 1.013 455 N HN 0.495 nan 8.380 nan 0.000 0.426 456 G N 0.357 109.153 108.800 -0.007 0.000 2.440 456 G HA2 -0.197 3.763 3.960 0.000 0.000 0.218 456 G HA3 -0.197 3.763 3.960 0.000 0.000 0.218 456 G C 1.649 176.512 174.900 -0.062 0.000 1.154 456 G CA 1.291 46.382 45.100 -0.014 0.000 0.767 456 G HN 0.474 nan 8.290 nan 0.000 0.552 457 A N 0.102 122.862 122.820 -0.101 0.000 1.902 457 A HA 0.053 4.373 4.320 0.000 0.000 0.217 457 A C 2.602 180.068 177.584 -0.198 0.000 1.181 457 A CA 1.874 53.834 52.037 -0.129 0.000 0.623 457 A CB -0.663 18.277 19.000 -0.099 0.000 0.818 457 A HN 0.279 nan 8.150 nan 0.000 0.443 458 V N -0.352 119.369 119.914 -0.322 0.000 2.407 458 V HA -0.224 3.896 4.120 0.000 0.000 0.248 458 V C 2.556 178.576 176.094 -0.124 0.000 1.055 458 V CA 1.927 64.060 62.300 -0.279 0.000 1.049 458 V CB -0.685 30.940 31.823 -0.330 0.000 0.662 458 V HN 0.387 nan 8.190 nan 0.000 0.455 459 V N -0.457 119.406 119.914 -0.085 0.000 2.270 459 V HA -0.206 3.914 4.120 0.000 0.000 0.245 459 V C 2.419 178.494 176.094 -0.032 0.000 1.043 459 V CA 1.835 64.115 62.300 -0.032 0.000 1.014 459 V CB -0.436 31.382 31.823 -0.009 0.000 0.645 459 V HN 0.384 nan 8.190 nan 0.000 0.447 460 V N -0.278 119.611 119.914 -0.042 0.000 2.231 460 V HA -0.335 3.785 4.120 0.000 0.000 0.250 460 V C 2.682 178.752 176.094 -0.040 0.000 1.058 460 V CA 2.625 64.904 62.300 -0.035 0.000 1.022 460 V CB -0.938 30.863 31.823 -0.037 0.000 0.640 460 V HN 0.591 nan 8.190 nan 0.000 0.445 461 S N -1.519 114.143 115.700 -0.063 0.000 2.387 461 S HA -0.325 4.145 4.470 0.000 0.000 0.230 461 S C 2.079 176.653 174.600 -0.042 0.000 1.035 461 S CA 2.290 60.452 58.200 -0.064 0.000 1.014 461 S CB -0.245 62.893 63.200 -0.104 0.000 0.836 461 S HN 0.689 nan 8.310 nan 0.000 0.466 462 Q N -0.283 119.496 119.800 -0.035 0.000 2.083 462 Q HA 0.047 4.387 4.340 0.000 0.000 0.198 462 Q C 2.335 178.330 176.000 -0.008 0.000 0.969 462 Q CA 0.740 56.533 55.803 -0.015 0.000 0.838 462 Q CB -0.004 28.731 28.738 -0.005 0.000 0.900 462 Q HN 0.331 nan 8.270 nan 0.000 0.436 463 R N -0.702 119.794 120.500 -0.008 0.000 2.189 463 R HA -0.013 4.328 4.340 0.000 0.000 0.218 463 R C 1.718 178.015 176.300 -0.005 0.000 1.074 463 R CA 1.282 57.380 56.100 -0.003 0.000 0.991 463 R CB 0.006 30.306 30.300 0.000 0.000 0.883 463 R HN 0.262 nan 8.270 nan 0.000 0.457 464 T N -1.584 112.964 114.554 -0.011 0.000 3.033 464 T HA 0.133 4.483 4.350 0.000 0.000 0.248 464 T C 1.268 175.961 174.700 -0.010 0.000 1.040 464 T CA 1.077 63.170 62.100 -0.011 0.000 1.133 464 T CB 0.430 69.289 68.868 -0.016 0.000 0.895 464 T HN 0.491 nan 8.240 nan 0.000 0.465 465 G N 1.736 110.528 108.800 -0.013 0.000 2.268 465 G HA2 -0.275 3.685 3.960 0.000 0.000 0.240 465 G HA3 -0.275 3.685 3.960 0.000 0.000 0.240 465 G C 0.275 175.165 174.900 -0.016 0.000 1.010 465 G CA 0.346 45.439 45.100 -0.011 0.000 0.618 465 G HN 0.589 nan 8.290 nan 0.000 0.516 466 K N 1.508 121.895 120.400 -0.020 0.000 2.484 466 K HA 0.316 4.636 4.320 0.000 0.000 0.280 466 K C 0.767 177.342 176.600 -0.041 0.000 1.013 466 K CA 0.097 56.369 56.287 -0.025 0.000 1.029 466 K CB 0.285 32.770 32.500 -0.024 0.000 0.902 466 K HN 0.343 nan 8.250 nan 0.000 0.481 467 K N 3.724 124.100 120.400 -0.040 0.000 2.295 467 K HA 0.015 4.335 4.320 0.000 0.000 0.270 467 K C 0.984 177.512 176.600 -0.120 0.000 1.011 467 K CA -0.084 56.166 56.287 -0.062 0.000 0.953 467 K CB 0.526 33.005 32.500 -0.034 0.000 0.956 467 K HN 0.629 nan 8.250 nan 0.000 0.477 468 L N 2.008 123.094 121.223 -0.227 0.000 2.083 468 L HA -0.184 4.156 4.340 0.000 0.000 0.209 468 L C 1.887 178.486 176.870 -0.451 0.000 1.083 468 L CA 1.415 55.996 54.840 -0.433 0.000 0.752 468 L CB -0.251 41.320 42.059 -0.812 0.000 0.899 468 L HN 0.757 nan 8.230 nan 0.000 0.433 469 S N -1.360 114.148 115.700 -0.321 0.000 2.653 469 S HA -0.097 4.373 4.470 0.000 0.000 0.233 469 S C 1.190 175.799 174.600 0.015 0.000 0.970 469 S CA 0.725 58.887 58.200 -0.064 0.000 0.947 469 S CB -0.242 63.018 63.200 0.101 0.000 0.771 469 S HN 0.540 nan 8.310 nan 0.000 0.538 470 E N 0.009 120.200 120.200 -0.015 0.000 2.508 470 E HA 0.321 4.671 4.350 0.000 0.000 0.217 470 E C -0.268 176.347 176.600 0.024 0.000 0.896 470 E CA -0.147 56.262 56.400 0.015 0.000 1.118 470 E CB 0.470 30.169 29.700 -0.001 0.000 1.133 470 E HN 0.500 nan 8.360 nan 0.000 0.526 471 I N 4.259 124.839 120.570 0.017 0.000 2.278 471 I HA 0.033 4.203 4.170 0.000 0.000 0.296 471 I C -0.571 175.590 176.117 0.073 0.000 1.121 471 I CA -0.556 60.759 61.300 0.025 0.000 1.267 471 I CB -0.109 37.887 38.000 -0.006 0.000 1.447 471 I HN 0.010 nan 8.210 nan 0.000 0.509 472 D N 6.716 127.141 120.400 0.042 0.000 2.341 472 D HA 0.345 4.985 4.640 0.000 0.000 0.245 472 D C -0.458 175.813 176.300 -0.049 0.000 1.106 472 D CA -0.528 53.484 54.000 0.020 0.000 0.905 472 D CB 1.172 41.985 40.800 0.022 0.000 1.202 472 D HN 0.062 nan 8.370 nan 0.000 0.426 473 L N 2.067 123.215 121.223 -0.126 0.000 2.282 473 L HA 0.363 4.703 4.340 0.000 0.000 0.288 473 L C -2.105 174.706 176.870 -0.098 0.000 1.033 473 L CA -2.014 52.729 54.840 -0.162 0.000 0.807 473 L CB 0.697 42.555 42.059 -0.336 0.000 1.209 473 L HN 0.282 nan 8.230 nan 0.000 0.423 474 P HA -0.061 nan 4.420 nan 0.000 0.261 474 P C -0.373 176.894 177.300 -0.054 0.000 1.165 474 P CA 0.118 63.187 63.100 -0.051 0.000 0.759 474 P CB 0.369 32.044 31.700 -0.043 0.000 0.772 475 V N 3.283 123.171 119.914 -0.043 0.000 2.834 475 V HA 0.501 4.621 4.120 0.000 0.000 0.301 475 V C 0.243 176.316 176.094 -0.035 0.000 1.066 475 V CA -0.509 61.767 62.300 -0.040 0.000 1.052 475 V CB 1.075 32.879 31.823 -0.032 0.000 1.021 475 V HN 0.731 nan 8.190 nan 0.000 0.480 476 A N 5.828 128.626 122.820 -0.036 0.000 2.388 476 A HA 0.691 5.011 4.320 0.000 0.000 0.257 476 A C 0.084 177.649 177.584 -0.031 0.000 1.095 476 A CA -0.191 51.827 52.037 -0.032 0.000 0.791 476 A CB 0.451 19.430 19.000 -0.035 0.000 1.029 476 A HN 0.919 nan 8.150 nan 0.000 0.489 477 R N 0.237 120.724 120.500 -0.021 0.000 3.173 477 R HA 0.517 4.857 4.340 0.000 0.000 0.225 477 R C 1.903 178.207 176.300 0.007 0.000 1.587 477 R CA 0.239 56.334 56.100 -0.009 0.000 1.033 477 R CB -0.099 30.198 30.300 -0.005 0.000 1.804 477 R HN 0.819 nan 8.270 nan 0.000 0.526 478 S N 0.643 116.368 115.700 0.041 0.000 2.456 478 S HA -0.075 4.395 4.470 0.000 0.000 0.232 478 S C -1.603 173.066 174.600 0.115 0.000 1.046 478 S CA 1.345 59.611 58.200 0.110 0.000 1.175 478 S CB -0.844 62.432 63.200 0.126 0.000 1.129 478 S HN 0.512 nan 8.310 nan 0.000 0.420 479 P HA 0.282 nan 4.420 nan 0.000 0.291 479 P C 0.658 177.976 177.300 0.030 0.000 1.340 479 P CA -0.248 62.896 63.100 0.073 0.000 0.799 479 P CB 0.197 31.927 31.700 0.050 0.000 0.917 480 I N -0.193 120.386 120.570 0.016 0.000 2.614 480 I HA 0.040 4.210 4.170 0.000 0.000 0.258 480 I C 0.362 176.488 176.117 0.016 0.000 1.189 480 I CA 1.090 62.389 61.300 -0.001 0.000 1.462 480 I CB -0.297 37.688 38.000 -0.025 0.000 1.092 480 I HN 0.014 nan 8.210 nan 0.000 0.442 481 K N 2.234 122.649 120.400 0.025 0.000 2.318 481 K HA 0.367 4.687 4.320 0.000 0.000 0.249 481 K C -0.933 175.684 176.600 0.029 0.000 0.942 481 K CA -0.913 55.396 56.287 0.037 0.000 0.808 481 K CB 1.323 33.847 32.500 0.040 0.000 1.189 481 K HN -0.004 nan 8.250 nan 0.000 0.428 482 N N 1.005 119.724 118.700 0.030 0.000 2.411 482 N HA 0.005 4.745 4.740 0.000 0.000 0.261 482 N C -0.461 175.057 175.510 0.013 0.000 1.248 482 N CA 0.151 53.201 53.050 -0.001 0.000 0.885 482 N CB 0.471 38.963 38.487 0.008 0.000 1.062 482 N HN 0.258 nan 8.380 nan 0.000 0.471 483 V N 1.923 121.835 119.914 -0.005 0.000 2.841 483 V HA 0.614 4.734 4.120 0.000 0.000 0.310 483 V C -1.260 174.829 176.094 -0.008 0.000 1.090 483 V CA -0.856 61.448 62.300 0.007 0.000 0.930 483 V CB 1.888 33.720 31.823 0.016 0.000 1.014 483 V HN 0.802 nan 8.190 nan 0.000 0.425 484 K N 5.285 125.688 120.400 0.005 0.000 2.318 484 K HA 0.689 5.009 4.320 0.000 0.000 0.249 484 K C -0.050 176.556 176.600 0.010 0.000 0.942 484 K CA -0.631 55.657 56.287 0.002 0.000 0.808 484 K CB 2.387 34.898 32.500 0.019 0.000 1.189 484 K HN 0.724 nan 8.250 nan 0.000 0.428 485 M N 1.040 120.643 119.600 0.005 0.000 2.195 485 M HA 0.218 4.698 4.480 0.000 0.000 0.243 485 M C 1.399 177.698 176.300 -0.000 0.000 1.313 485 M CA 0.764 56.060 55.300 -0.008 0.000 1.077 485 M CB 0.412 33.001 32.600 -0.018 0.000 1.664 485 M HN 0.851 nan 8.290 nan 0.000 0.584 486 G N 1.980 110.786 108.800 0.010 0.000 2.505 486 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 486 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 486 G C 1.293 176.200 174.900 0.013 0.000 1.145 486 G CA 1.514 46.622 45.100 0.014 0.000 0.761 486 G HN 0.507 nan 8.290 nan 0.000 0.571 487 I N -0.122 120.457 120.570 0.015 0.000 2.530 487 I HA -0.122 4.048 4.170 0.000 0.000 0.257 487 I C 1.641 177.763 176.117 0.007 0.000 1.179 487 I CA 0.442 61.751 61.300 0.015 0.000 1.440 487 I CB 0.016 38.028 38.000 0.019 0.000 1.087 487 I HN 0.078 nan 8.210 nan 0.000 0.440 488 L N 0.079 121.303 121.223 0.001 0.000 2.653 488 L HA 0.348 4.688 4.340 0.000 0.000 0.231 488 L C 0.707 177.571 176.870 -0.011 0.000 1.153 488 L CA 0.024 54.860 54.840 -0.007 0.000 0.933 488 L CB -0.742 41.309 42.059 -0.013 0.000 1.175 488 L HN 0.041 nan 8.230 nan 0.000 0.473 489 A N -0.592 122.225 122.820 -0.006 0.000 2.354 489 A HA 0.758 5.078 4.320 0.000 0.000 0.321 489 A C 0.128 177.711 177.584 -0.002 0.000 1.125 489 A CA -0.625 51.408 52.037 -0.006 0.000 0.799 489 A CB 1.350 20.347 19.000 -0.005 0.000 1.293 489 A HN 0.195 nan 8.150 nan 0.000 0.452 490 R N 0.000 120.498 120.500 -0.003 0.000 2.786 490 R HA 0.000 4.340 4.340 0.000 0.000 0.208 490 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 490 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 490 R HN 0.000 nan 8.270 nan 0.000 0.535