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 3bix_1_C DATA FIRST_RESID 52 DATA SEQUENCE DPLVTTNFGK IRGIKKELNN EILGPVIQFL GVPYAAPPTG EHRFQPPEPP DATA SEQUENCE SPWSDIRNAT QFAPVcPQNI IDGRLPEVML PVWFTNNLDV VSSYVQDQSE DATA SEQUENCE DcLYLNIYVP TXXXXXXXXX XXXXXXXXXX XXXXXXXXXG PKPVMVYIHG DATA SEQUENCE GSYMEGTGNL YDGSVLASYG NVIVITVNYR LGVLGFLSTG DQAAKGNYGL DATA SEQUENCE LDLIQALRWT SENIGFFGGD PLRITVFGSG AGGSCVNLLT LSHYSEXXXX DATA SEQUENCE XXXXKGLFQR AIAQSGTALS SWAVSFQPAK YARILATKVG cNVSDTVELV DATA SEQUENCE EcLQKKPYKE LVDQDVQPAR YHIAFGPVID GDVIPDDPQI LMEQGEFLNY DATA SEQUENCE DIMLGVNQGE GLKFVENIVD SDDGVSASDF DFAVSNFVDN LYGYPEGKDV DATA SEQUENCE LRETIKFMYT DWADRHNPET RRKTLLALFT DHQWVAPAVA TADLHSNFGS DATA SEQUENCE PTYFYAFYHH cQTDQVPAWA DAAHGDEVPY VLGIPMIGPT ELFPcNFSKN DATA SEQUENCE DVMLSAVVMT YWTNFAKTGD PNQPVPQDTK FIHTKPNRFE EVAWTRYSQK DATA SEQUENCE DQLYLHIGLK PRVKEHYRAN KVNLWLELVP HLHNLNDHHH H 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 52 D HA 0.000 nan 4.640 nan 0.000 0.175 52 D C 0.000 176.320 176.300 0.033 0.000 2.045 52 D CA 0.000 54.007 54.000 0.012 0.000 0.868 52 D CB 0.000 40.810 40.800 0.017 0.000 0.688 53 P HA 0.272 nan 4.420 nan 0.000 0.267 53 P C -0.644 176.763 177.300 0.177 0.000 1.328 53 P CA 0.056 63.204 63.100 0.079 0.000 0.990 53 P CB 0.245 31.926 31.700 -0.031 0.000 1.168 54 L N 3.213 124.541 121.223 0.175 0.000 2.329 54 L HA 0.626 4.967 4.340 0.002 0.000 0.279 54 L C -0.261 176.684 176.870 0.125 0.000 1.014 54 L CA -1.035 53.912 54.840 0.178 0.000 0.814 54 L CB 2.157 44.275 42.059 0.100 0.000 1.257 54 L HN 0.007 nan 8.230 nan 0.000 0.424 55 V N 1.174 121.132 119.914 0.074 0.000 2.760 55 V HA 0.395 4.516 4.120 0.002 0.000 0.309 55 V C -0.265 175.715 176.094 -0.189 0.000 1.077 55 V CA -0.501 61.681 62.300 -0.196 0.000 0.910 55 V CB 2.423 33.828 31.823 -0.697 0.000 1.008 55 V HN 0.738 nan 8.190 nan 0.000 0.424 56 T N 3.491 117.878 114.554 -0.280 0.000 2.743 56 T HA 0.531 4.882 4.350 0.002 0.000 0.292 56 T C 0.290 174.613 174.700 -0.628 0.000 0.972 56 T CA -0.282 61.623 62.100 -0.326 0.000 0.967 56 T CB 1.073 69.753 68.868 -0.314 0.000 0.926 56 T HN 0.958 nan 8.240 nan 0.000 0.459 57 T N 0.670 114.965 114.554 -0.431 0.000 2.922 57 T HA 0.349 4.700 4.350 0.002 0.000 0.281 57 T C 1.249 175.633 174.700 -0.528 0.000 1.005 57 T CA -0.933 60.901 62.100 -0.443 0.000 0.982 57 T CB 0.798 69.780 68.868 0.190 0.000 1.158 57 T HN 0.231 nan 8.240 nan 0.000 0.566 58 N N -0.403 118.062 118.700 -0.391 0.000 2.519 58 N HA 0.030 4.772 4.740 0.002 0.000 0.186 58 N C 0.638 175.680 175.510 -0.779 0.000 1.062 58 N CA 0.805 53.520 53.050 -0.559 0.000 0.910 58 N CB -0.431 37.691 38.487 -0.608 0.000 0.958 58 N HN 0.596 nan 8.380 nan 0.000 0.445 59 F N -0.583 119.183 119.950 -0.306 0.000 2.704 59 F HA 0.400 4.928 4.527 0.002 0.000 0.304 59 F C 1.462 176.536 175.800 -1.210 0.000 1.094 59 F CA 0.041 57.701 58.000 -0.567 0.000 1.275 59 F CB 0.597 39.359 39.000 -0.396 0.000 1.073 59 F HN -0.090 nan 8.300 nan 0.000 0.586 60 G N 0.239 108.575 108.800 -0.773 0.000 2.369 60 G HA2 0.078 4.039 3.960 0.002 0.000 0.307 60 G HA3 0.078 4.039 3.960 0.002 0.000 0.307 60 G C -1.433 173.409 174.900 -0.096 0.000 1.327 60 G CA -1.368 43.252 45.100 -0.800 0.000 0.963 60 G HN -0.061 nan 8.290 nan 0.000 0.590 61 K N -0.314 120.207 120.400 0.202 0.000 2.218 61 K HA 0.656 4.978 4.320 0.002 0.000 0.276 61 K C -0.206 176.712 176.600 0.529 0.000 1.022 61 K CA -0.096 56.362 56.287 0.285 0.000 0.946 61 K CB 1.329 33.936 32.500 0.178 0.000 1.000 61 K HN 0.395 nan 8.250 nan 0.000 0.468 62 I N 1.911 122.711 120.570 0.383 0.000 2.647 62 I HA 0.335 4.506 4.170 0.002 0.000 0.295 62 I C -0.423 175.923 176.117 0.383 0.000 1.078 62 I CA -0.966 60.578 61.300 0.406 0.000 1.048 62 I CB 2.214 40.524 38.000 0.518 0.000 1.239 62 I HN 0.504 nan 8.210 nan 0.000 0.421 63 R N 3.780 124.457 120.500 0.295 0.000 2.338 63 R HA 0.689 5.030 4.340 0.002 0.000 0.317 63 R C -0.251 176.122 176.300 0.121 0.000 0.968 63 R CA -0.297 55.929 56.100 0.210 0.000 0.849 63 R CB 1.572 31.926 30.300 0.090 0.000 1.128 63 R HN 0.858 nan 8.270 nan 0.000 0.448 64 G N 3.249 111.976 108.800 -0.121 0.000 2.671 64 G HA2 0.505 4.467 3.960 0.002 0.000 0.275 64 G HA3 0.505 4.467 3.960 0.002 0.000 0.275 64 G C -1.058 173.602 174.900 -0.401 0.000 1.368 64 G CA -0.771 43.914 45.100 -0.691 0.000 1.044 64 G HN 0.616 nan 8.290 nan 0.000 0.543 65 I N -0.566 119.748 120.570 -0.428 0.000 2.607 65 I HA 0.420 4.591 4.170 0.002 0.000 0.290 65 I C -0.401 175.597 176.117 -0.199 0.000 1.129 65 I CA -0.882 60.273 61.300 -0.241 0.000 1.042 65 I CB 1.997 39.881 38.000 -0.193 0.000 1.242 65 I HN 0.461 nan 8.210 nan 0.000 0.421 66 K N 5.816 126.141 120.400 -0.124 0.000 2.326 66 K HA 0.252 4.574 4.320 0.002 0.000 0.275 66 K C -1.007 175.562 176.600 -0.052 0.000 1.018 66 K CA -0.160 56.084 56.287 -0.072 0.000 0.962 66 K CB 0.822 33.298 32.500 -0.040 0.000 0.953 66 K HN 0.436 nan 8.250 nan 0.000 0.475 67 K N 2.896 123.283 120.400 -0.021 0.000 2.507 67 K HA 0.207 4.528 4.320 0.002 0.000 0.251 67 K C -1.366 175.241 176.600 0.012 0.000 0.943 67 K CA -0.527 55.757 56.287 -0.006 0.000 0.794 67 K CB 1.440 33.947 32.500 0.011 0.000 1.188 67 K HN 0.482 nan 8.250 nan 0.000 0.428 68 E N 2.970 123.172 120.200 0.003 0.000 2.313 68 E HA 0.245 4.596 4.350 0.002 0.000 0.272 68 E C -0.409 176.196 176.600 0.008 0.000 1.038 68 E CA -0.718 55.685 56.400 0.006 0.000 0.863 68 E CB 0.956 30.655 29.700 -0.001 0.000 1.060 68 E HN 0.346 nan 8.360 nan 0.000 0.402 69 L N 2.137 123.365 121.223 0.009 0.000 2.334 69 L HA 0.202 4.544 4.340 0.002 0.000 0.275 69 L C 0.808 177.675 176.870 -0.006 0.000 1.036 69 L CA -0.429 54.413 54.840 0.002 0.000 0.807 69 L CB 0.420 42.481 42.059 0.003 0.000 1.231 69 L HN 0.343 nan 8.230 nan 0.000 0.438 70 N N 2.660 121.353 118.700 -0.012 0.000 3.193 70 N HA 0.050 4.792 4.740 0.002 0.000 0.312 70 N C -1.006 174.493 175.510 -0.019 0.000 1.261 70 N CA 0.265 53.307 53.050 -0.014 0.000 1.208 70 N CB -0.394 38.086 38.487 -0.013 0.000 1.471 70 N HN 0.536 nan 8.380 nan 0.000 0.548 71 N N 0.544 119.235 118.700 -0.015 0.000 2.600 71 N HA 0.017 4.758 4.740 0.002 0.000 0.272 71 N C -0.178 175.328 175.510 -0.007 0.000 1.095 71 N CA -0.184 52.858 53.050 -0.014 0.000 0.993 71 N CB 1.049 39.523 38.487 -0.021 0.000 1.603 71 N HN 0.213 nan 8.380 nan 0.000 0.526 72 E N 2.410 122.604 120.200 -0.009 0.000 2.333 72 E HA -0.041 4.311 4.350 0.002 0.000 0.198 72 E C 1.211 177.807 176.600 -0.006 0.000 1.007 72 E CA 0.973 57.366 56.400 -0.011 0.000 0.845 72 E CB 0.516 30.203 29.700 -0.022 0.000 0.766 72 E HN 0.628 nan 8.360 nan 0.000 0.507 73 I N 0.667 121.240 120.570 0.005 0.000 2.585 73 I HA -0.054 4.117 4.170 0.002 0.000 0.254 73 I C 0.895 177.027 176.117 0.025 0.000 1.129 73 I CA 0.109 61.421 61.300 0.019 0.000 1.455 73 I CB 0.210 38.236 38.000 0.044 0.000 1.111 73 I HN -0.030 nan 8.210 nan 0.000 0.433 74 L N 1.547 122.787 121.223 0.027 0.000 2.416 74 L HA 0.230 4.572 4.340 0.002 0.000 0.272 74 L C 0.844 177.729 176.870 0.025 0.000 1.161 74 L CA -0.363 54.498 54.840 0.034 0.000 0.845 74 L CB 0.275 42.356 42.059 0.036 0.000 1.119 74 L HN 0.076 nan 8.230 nan 0.000 0.464 75 G N 3.132 111.949 108.800 0.028 0.000 2.572 75 G HA2 0.430 4.392 3.960 0.002 0.000 0.261 75 G HA3 0.430 4.392 3.960 0.002 0.000 0.261 75 G C -2.428 172.493 174.900 0.034 0.000 1.197 75 G CA -0.888 44.229 45.100 0.027 0.000 0.870 75 G HN 0.397 nan 8.290 nan 0.000 0.548 76 P HA 0.320 nan 4.420 nan 0.000 0.274 76 P C -0.173 177.162 177.300 0.058 0.000 1.256 76 P CA -0.160 62.962 63.100 0.038 0.000 0.795 76 P CB 1.410 33.125 31.700 0.025 0.000 1.038 77 V N -2.419 117.537 119.914 0.070 0.000 3.102 77 V HA 0.596 4.717 4.120 0.002 0.000 0.312 77 V C -0.546 175.591 176.094 0.071 0.000 1.135 77 V CA -1.074 61.288 62.300 0.104 0.000 1.022 77 V CB 2.060 33.982 31.823 0.164 0.000 1.056 77 V HN 0.232 nan 8.190 nan 0.000 0.436 78 I N 2.120 122.741 120.570 0.085 0.000 2.354 78 I HA 0.530 4.702 4.170 0.002 0.000 0.292 78 I C -0.116 175.955 176.117 -0.077 0.000 0.989 78 I CA -0.236 61.046 61.300 -0.029 0.000 1.188 78 I CB 1.241 39.254 38.000 0.022 0.000 1.342 78 I HN 0.855 nan 8.210 nan 0.000 0.457 79 Q N 5.518 125.164 119.800 -0.258 0.000 2.312 79 Q HA 0.549 4.891 4.340 0.002 0.000 0.263 79 Q C -1.535 174.172 176.000 -0.489 0.000 0.995 79 Q CA -0.492 55.120 55.803 -0.318 0.000 0.853 79 Q CB 2.335 30.896 28.738 -0.295 0.000 1.300 79 Q HN 0.360 nan 8.270 nan 0.000 0.448 80 F N 2.701 122.558 119.950 -0.155 0.000 2.366 80 F HA 0.375 4.903 4.527 0.002 0.000 0.366 80 F C -0.516 175.208 175.800 -0.127 0.000 1.096 80 F CA -0.566 57.406 58.000 -0.047 0.000 1.060 80 F CB 0.719 39.781 39.000 0.102 0.000 1.282 80 F HN 0.227 nan 8.300 nan 0.000 0.450 81 L N 2.316 123.513 121.223 -0.044 0.000 2.322 81 L HA 0.677 5.018 4.340 0.002 0.000 0.279 81 L C 0.947 177.833 176.870 0.025 0.000 1.036 81 L CA -0.966 53.838 54.840 -0.061 0.000 0.807 81 L CB 1.473 43.343 42.059 -0.315 0.000 1.226 81 L HN 0.829 nan 8.230 nan 0.000 0.433 82 G N 2.389 111.260 108.800 0.118 0.000 2.298 82 G HA2 -0.192 3.770 3.960 0.002 0.000 0.287 82 G HA3 -0.192 3.770 3.960 0.002 0.000 0.287 82 G C -0.284 174.722 174.900 0.176 0.000 1.075 82 G CA -0.281 44.863 45.100 0.073 0.000 0.960 82 G HN 0.352 nan 8.290 nan 0.000 0.502 83 V N 2.291 122.319 119.914 0.189 0.000 2.432 83 V HA 0.383 4.505 4.120 0.002 0.000 0.271 83 V C -1.057 175.052 176.094 0.025 0.000 1.046 83 V CA -1.355 61.009 62.300 0.107 0.000 0.945 83 V CB 1.401 33.213 31.823 -0.018 0.000 0.992 83 V HN 0.372 nan 8.190 nan 0.000 0.471 84 P HA 0.094 nan 4.420 nan 0.000 0.276 84 P C -0.639 176.355 177.300 -0.509 0.000 1.253 84 P CA 0.087 62.914 63.100 -0.454 0.000 0.766 84 P CB 0.428 31.945 31.700 -0.305 0.000 0.845 85 Y N 2.350 122.261 120.300 -0.649 0.000 2.481 85 Y HA 0.721 5.273 4.550 0.002 0.000 0.247 85 Y C 0.048 175.737 175.900 -0.351 0.000 1.151 85 Y CA -0.886 56.773 58.100 -0.736 0.000 1.238 85 Y CB 0.162 38.191 38.460 -0.720 0.000 1.179 85 Y HN 0.471 nan 8.280 nan 0.000 0.524 86 A N 0.660 123.096 122.820 -0.641 0.000 2.599 86 A HA 0.845 5.166 4.320 0.002 0.000 0.290 86 A C -1.039 176.286 177.584 -0.432 0.000 1.101 86 A CA -0.737 51.041 52.037 -0.433 0.000 0.674 86 A CB 0.280 19.008 19.000 -0.453 0.000 1.277 86 A HN 0.615 nan 8.150 nan 0.000 0.419 87 A N 0.615 123.254 122.820 -0.301 0.000 2.351 87 A HA 0.698 5.020 4.320 0.002 0.000 0.257 87 A C -2.528 174.880 177.584 -0.293 0.000 1.087 87 A CA -1.333 50.544 52.037 -0.266 0.000 0.798 87 A CB -0.641 18.217 19.000 -0.236 0.000 1.033 87 A HN 0.477 nan 8.150 nan 0.000 0.488 88 P HA 0.125 nan 4.420 nan 0.000 0.263 88 P C -2.287 174.913 177.300 -0.166 0.000 1.195 88 P CA -0.583 62.401 63.100 -0.194 0.000 0.762 88 P CB 0.197 31.832 31.700 -0.109 0.000 0.799 89 P HA 0.033 nan 4.420 nan 0.000 0.218 89 P C -0.460 176.769 177.300 -0.118 0.000 1.793 89 P CA 0.047 63.067 63.100 -0.133 0.000 0.941 89 P CB -0.274 31.321 31.700 -0.176 0.000 1.919 90 T N -3.892 110.632 114.554 -0.050 0.000 2.949 90 T HA 0.646 4.997 4.350 0.002 0.000 0.287 90 T C 0.835 175.520 174.700 -0.026 0.000 1.034 90 T CA 0.146 62.211 62.100 -0.058 0.000 1.018 90 T CB 1.646 70.493 68.868 -0.036 0.000 1.135 90 T HN 0.300 nan 8.240 nan 0.000 0.532 91 G N 1.881 110.644 108.800 -0.061 0.000 2.591 91 G HA2 -0.377 3.584 3.960 0.002 0.000 0.298 91 G HA3 -0.377 3.584 3.960 0.002 0.000 0.298 91 G C 0.798 175.622 174.900 -0.127 0.000 1.195 91 G CA 0.827 45.884 45.100 -0.071 0.000 0.989 91 G HN 1.329 nan 8.290 nan 0.000 0.551 92 E N 0.183 120.268 120.200 -0.192 0.000 2.472 92 E HA -0.072 4.280 4.350 0.002 0.000 0.200 92 E C 1.516 177.907 176.600 -0.348 0.000 1.046 92 E CA 1.356 57.598 56.400 -0.263 0.000 0.871 92 E CB -0.224 29.287 29.700 -0.315 0.000 0.806 92 E HN 0.713 nan 8.360 nan 0.000 0.533 93 H N 0.704 119.717 119.070 -0.095 0.000 2.539 93 H HA 0.164 4.722 4.556 0.002 0.000 0.269 93 H C 0.399 175.596 175.328 -0.218 0.000 0.980 93 H CA -0.008 55.968 56.048 -0.120 0.000 1.152 93 H CB 0.036 29.736 29.762 -0.102 0.000 1.407 93 H HN 0.110 nan 8.280 nan 0.000 0.564 94 R N 0.470 120.838 120.500 -0.220 0.000 2.438 94 R HA -0.006 4.336 4.340 0.002 0.000 0.287 94 R C -0.372 175.612 176.300 -0.526 0.000 1.077 94 R CA -0.135 55.663 56.100 -0.504 0.000 1.034 94 R CB -0.011 29.905 30.300 -0.640 0.000 0.993 94 R HN -0.033 nan 8.270 nan 0.000 0.459 95 F N 0.328 119.925 119.950 -0.589 0.000 3.074 95 F HA -0.247 4.281 4.527 0.002 0.000 0.289 95 F C -0.393 174.893 175.800 -0.857 0.000 0.863 95 F CA 0.808 58.165 58.000 -1.071 0.000 1.121 95 F CB -1.738 37.007 39.000 -0.426 0.000 1.169 95 F HN 0.595 nan 8.300 nan 0.000 0.570 96 Q N -0.888 118.640 119.800 -0.453 0.000 2.421 96 Q HA 0.536 4.878 4.340 0.002 0.000 0.280 96 Q C -2.363 173.694 176.000 0.094 0.000 1.085 96 Q CA -1.913 53.878 55.803 -0.021 0.000 0.807 96 Q CB 2.371 31.142 28.738 0.055 0.000 1.405 96 Q HN -0.180 nan 8.270 nan 0.000 0.419 97 P HA 0.084 nan 4.420 nan 0.000 0.269 97 P C -2.349 175.004 177.300 0.090 0.000 1.217 97 P CA -0.625 62.578 63.100 0.172 0.000 0.783 97 P CB -0.129 31.660 31.700 0.148 0.000 0.898 98 P HA 0.142 nan 4.420 nan 0.000 0.275 98 P C -0.558 176.740 177.300 -0.003 0.000 1.228 98 P CA 0.173 63.271 63.100 -0.003 0.000 0.786 98 P CB 0.887 32.598 31.700 0.018 0.000 0.927 99 E N 2.033 122.183 120.200 -0.083 0.000 2.249 99 E HA 0.471 4.822 4.350 0.002 0.000 0.263 99 E C -2.297 174.275 176.600 -0.047 0.000 0.950 99 E CA -2.283 54.079 56.400 -0.063 0.000 0.827 99 E CB 0.274 29.875 29.700 -0.166 0.000 1.220 99 E HN 0.317 nan 8.360 nan 0.000 0.411 100 P HA 0.108 nan 4.420 nan 0.000 0.269 100 P C -2.352 174.912 177.300 -0.060 0.000 1.215 100 P CA -0.811 62.321 63.100 0.054 0.000 0.780 100 P CB -0.120 31.703 31.700 0.205 0.000 0.898 101 P HA 0.072 nan 4.420 nan 0.000 0.274 101 P C -0.657 176.604 177.300 -0.065 0.000 1.237 101 P CA -0.010 62.945 63.100 -0.242 0.000 0.793 101 P CB 0.590 32.048 31.700 -0.403 0.000 0.977 102 S N 2.329 118.063 115.700 0.058 0.000 2.565 102 S HA 0.347 4.818 4.470 0.002 0.000 0.274 102 S C -1.740 173.038 174.600 0.296 0.000 1.309 102 S CA -0.836 57.465 58.200 0.169 0.000 1.043 102 S CB -0.121 63.160 63.200 0.136 0.000 0.939 102 S HN 0.467 nan 8.310 nan 0.000 0.504 103 P HA 0.380 nan 4.420 nan 0.000 0.276 103 P C -1.207 176.194 177.300 0.168 0.000 1.252 103 P CA -0.589 62.565 63.100 0.090 0.000 0.802 103 P CB 0.504 32.200 31.700 -0.007 0.000 1.035 104 W N -0.604 120.779 121.300 0.137 0.000 2.950 104 W HA 0.580 5.242 4.660 0.002 0.000 0.340 104 W C 0.453 177.013 176.519 0.069 0.000 1.139 104 W CA -0.686 56.713 57.345 0.091 0.000 1.188 104 W CB 0.208 29.722 29.460 0.091 0.000 1.426 104 W HN 0.334 nan 8.180 nan 0.000 0.531 105 S N -0.889 114.950 115.700 0.231 0.000 2.503 105 S HA 0.049 4.521 4.470 0.002 0.000 0.215 105 S C 0.215 174.921 174.600 0.176 0.000 1.003 105 S CA 0.680 58.953 58.200 0.122 0.000 0.910 105 S CB -0.666 62.583 63.200 0.082 0.000 0.790 105 S HN 0.607 nan 8.310 nan 0.000 0.514 106 D N 1.466 122.038 120.400 0.287 0.000 2.511 106 D HA 0.415 5.056 4.640 0.002 0.000 0.283 106 D C -0.254 176.234 176.300 0.313 0.000 1.198 106 D CA -0.955 53.179 54.000 0.224 0.000 1.097 106 D CB -0.061 40.829 40.800 0.151 0.000 1.160 106 D HN 0.209 nan 8.370 nan 0.000 0.589 107 I N -0.107 120.580 120.570 0.195 0.000 2.312 107 I HA 0.237 4.408 4.170 0.002 0.000 0.290 107 I C 0.423 176.590 176.117 0.083 0.000 1.008 107 I CA -0.736 60.677 61.300 0.189 0.000 1.226 107 I CB 0.903 38.975 38.000 0.120 0.000 1.371 107 I HN 0.167 nan 8.210 nan 0.000 0.468 108 R N 5.845 126.354 120.500 0.015 0.000 2.308 108 R HA 0.266 4.608 4.340 0.002 0.000 0.305 108 R C -0.541 175.711 176.300 -0.081 0.000 1.053 108 R CA -0.626 55.325 56.100 -0.249 0.000 0.957 108 R CB 0.696 30.481 30.300 -0.858 0.000 1.022 108 R HN 0.534 nan 8.270 nan 0.000 0.461 109 N N 2.166 120.813 118.700 -0.088 0.000 2.499 109 N HA 0.191 4.933 4.740 0.002 0.000 0.281 109 N C -0.843 174.642 175.510 -0.043 0.000 1.098 109 N CA -0.007 53.019 53.050 -0.039 0.000 0.979 109 N CB 1.906 40.360 38.487 -0.055 0.000 1.121 109 N HN 0.648 nan 8.380 nan 0.000 0.466 110 A N 0.924 123.751 122.820 0.010 0.000 3.248 110 A HA 0.251 4.572 4.320 0.002 0.000 0.315 110 A C 0.791 178.335 177.584 -0.067 0.000 0.974 110 A CA -0.566 51.483 52.037 0.020 0.000 0.939 110 A CB -0.470 18.648 19.000 0.196 0.000 1.061 110 A HN 0.620 nan 8.150 nan 0.000 0.481 111 T N -2.786 111.700 114.554 -0.113 0.000 3.044 111 T HA 0.308 4.660 4.350 0.002 0.000 0.260 111 T C 0.359 174.932 174.700 -0.211 0.000 1.019 111 T CA 0.248 62.249 62.100 -0.165 0.000 0.921 111 T CB -0.314 68.474 68.868 -0.133 0.000 1.053 111 T HN 0.736 nan 8.240 nan 0.000 0.533 112 Q N 0.022 119.697 119.800 -0.208 0.000 2.418 112 Q HA 0.598 4.940 4.340 0.002 0.000 0.282 112 Q C -1.507 174.378 176.000 -0.192 0.000 1.044 112 Q CA -1.148 54.506 55.803 -0.248 0.000 0.813 112 Q CB 0.777 29.421 28.738 -0.157 0.000 1.428 112 Q HN 0.043 nan 8.270 nan 0.000 0.402 113 F N 1.313 121.215 119.950 -0.080 0.000 2.553 113 F HA 0.392 4.921 4.527 0.002 0.000 0.356 113 F C 0.926 176.630 175.800 -0.161 0.000 1.142 113 F CA 0.429 58.380 58.000 -0.082 0.000 1.322 113 F CB 0.551 39.530 39.000 -0.034 0.000 1.126 113 F HN 0.763 nan 8.300 nan 0.000 0.599 114 A N 3.990 126.798 122.820 -0.021 0.000 2.257 114 A HA 0.634 4.955 4.320 0.002 0.000 0.289 114 A C -2.375 175.100 177.584 -0.182 0.000 1.095 114 A CA -1.642 50.198 52.037 -0.328 0.000 0.836 114 A CB -0.278 18.123 19.000 -0.998 0.000 1.111 114 A HN 0.514 nan 8.150 nan 0.000 0.497 115 P HA 0.247 nan 4.420 nan 0.000 0.268 115 P C -0.146 177.112 177.300 -0.070 0.000 1.208 115 P CA -0.097 62.941 63.100 -0.103 0.000 0.777 115 P CB 0.443 32.086 31.700 -0.094 0.000 0.875 116 V N 0.081 119.962 119.914 -0.054 0.000 3.134 116 V HA 0.371 4.493 4.120 0.002 0.000 0.313 116 V C 0.007 176.063 176.094 -0.065 0.000 1.069 116 V CA -0.650 61.621 62.300 -0.047 0.000 1.048 116 V CB 0.612 32.402 31.823 -0.055 0.000 1.119 116 V HN 0.523 nan 8.190 nan 0.000 0.461 117 c N 2.669 121.228 118.600 -0.068 0.000 2.652 117 c HA 0.356 4.927 4.570 0.002 0.000 0.412 117 c C -1.979 172.046 174.090 -0.108 0.000 1.294 117 c CA -0.207 56.056 56.329 -0.110 0.000 2.127 117 c CB -0.413 42.038 42.510 -0.099 0.000 2.691 117 c HN 0.805 nan 8.230 nan 0.000 0.615 118 P HA 0.090 nan 4.420 nan 0.000 0.262 118 P C -0.573 176.727 177.300 0.001 0.000 1.182 118 P CA 0.813 63.852 63.100 -0.101 0.000 0.761 118 P CB 0.169 31.746 31.700 -0.204 0.000 0.795 119 Q N 1.583 121.412 119.800 0.049 0.000 2.702 119 Q HA 0.474 4.815 4.340 0.002 0.000 0.289 119 Q C -1.762 174.282 176.000 0.073 0.000 0.923 119 Q CA -1.071 54.771 55.803 0.064 0.000 0.787 119 Q CB 1.247 30.023 28.738 0.062 0.000 1.476 119 Q HN 0.143 nan 8.270 nan 0.000 0.402 120 N N 1.276 120.021 118.700 0.075 0.000 2.519 120 N HA 0.339 5.081 4.740 0.002 0.000 0.286 120 N C -0.600 174.954 175.510 0.074 0.000 1.079 120 N CA -0.464 52.626 53.050 0.067 0.000 0.878 120 N CB 1.481 40.005 38.487 0.062 0.000 1.375 120 N HN 0.821 nan 8.380 nan 0.000 0.514 121 I N 1.700 122.314 120.570 0.074 0.000 4.025 121 I HA 0.298 4.469 4.170 0.002 0.000 0.336 121 I C 0.749 176.899 176.117 0.055 0.000 1.390 121 I CA -0.237 61.119 61.300 0.094 0.000 1.099 121 I CB 0.098 38.183 38.000 0.141 0.000 1.049 121 I HN 0.363 nan 8.210 nan 0.000 0.394 122 I N -0.904 119.686 120.570 0.034 0.000 3.976 122 I HA 0.274 4.446 4.170 0.002 0.000 0.337 122 I C 0.655 176.784 176.117 0.020 0.000 1.359 122 I CA -0.018 61.292 61.300 0.017 0.000 1.098 122 I CB -0.100 37.903 38.000 0.004 0.000 1.027 122 I HN 0.108 nan 8.210 nan 0.000 0.394 123 D N 1.190 121.607 120.400 0.030 0.000 2.402 123 D HA 0.135 4.776 4.640 0.002 0.000 0.216 123 D C 1.410 177.728 176.300 0.030 0.000 1.128 123 D CA 0.285 54.301 54.000 0.028 0.000 0.833 123 D CB 0.417 41.236 40.800 0.032 0.000 0.971 123 D HN 0.425 nan 8.370 nan 0.000 0.503 124 G N 2.555 111.374 108.800 0.032 0.000 2.153 124 G HA2 -0.407 3.555 3.960 0.002 0.000 0.252 124 G HA3 -0.407 3.555 3.960 0.002 0.000 0.252 124 G C 1.079 176.000 174.900 0.034 0.000 0.994 124 G CA 0.527 45.646 45.100 0.031 0.000 0.698 124 G HN 0.597 nan 8.290 nan 0.000 0.521 125 R N -0.298 120.226 120.500 0.040 0.000 2.299 125 R HA 0.327 4.669 4.340 0.002 0.000 0.197 125 R C 1.200 177.518 176.300 0.031 0.000 0.971 125 R CA 0.556 56.680 56.100 0.040 0.000 1.030 125 R CB -0.333 29.998 30.300 0.052 0.000 0.932 125 R HN 0.680 nan 8.270 nan 0.000 0.477 126 L N 0.832 122.073 121.223 0.030 0.000 2.360 126 L HA 0.414 4.755 4.340 0.002 0.000 0.276 126 L C -2.357 174.505 176.870 -0.012 0.000 1.121 126 L CA -2.285 52.558 54.840 0.006 0.000 0.845 126 L CB -0.272 41.804 42.059 0.028 0.000 1.143 126 L HN -0.097 nan 8.230 nan 0.000 0.452 127 P HA 0.097 nan 4.420 nan 0.000 0.268 127 P C -0.008 177.263 177.300 -0.048 0.000 1.485 127 P CA -0.120 62.955 63.100 -0.041 0.000 1.102 127 P CB 0.637 32.294 31.700 -0.071 0.000 1.501 128 E N 1.517 121.716 120.200 -0.001 0.000 2.219 128 E HA -0.145 4.207 4.350 0.002 0.000 0.198 128 E C 1.681 178.315 176.600 0.057 0.000 0.998 128 E CA 1.481 57.891 56.400 0.016 0.000 0.818 128 E CB -0.160 29.562 29.700 0.036 0.000 0.741 128 E HN 0.407 nan 8.360 nan 0.000 0.477 129 V N -1.453 118.527 119.914 0.111 0.000 2.970 129 V HA -0.101 4.021 4.120 0.002 0.000 0.260 129 V C 1.942 178.167 176.094 0.218 0.000 1.100 129 V CA 1.397 63.853 62.300 0.260 0.000 1.122 129 V CB -0.249 31.825 31.823 0.419 0.000 0.721 129 V HN 0.169 nan 8.190 nan 0.000 0.483 130 M N -0.490 119.037 119.600 -0.122 0.000 2.567 130 M HA 0.383 4.865 4.480 0.002 0.000 0.261 130 M C 0.558 176.682 176.300 -0.293 0.000 1.180 130 M CA 0.460 55.433 55.300 -0.546 0.000 1.143 130 M CB 0.428 32.494 32.600 -0.889 0.000 1.319 130 M HN 0.306 nan 8.290 nan 0.000 0.490 131 L N 1.623 122.745 121.223 -0.168 0.000 2.439 131 L HA 0.355 4.697 4.340 0.002 0.000 0.261 131 L C -2.208 174.655 176.870 -0.012 0.000 1.153 131 L CA -2.186 52.546 54.840 -0.180 0.000 0.808 131 L CB -0.132 41.726 42.059 -0.335 0.000 1.126 131 L HN -0.067 nan 8.230 nan 0.000 0.460 132 P HA 0.003 nan 4.420 nan 0.000 0.268 132 P C 0.768 177.870 177.300 -0.329 0.000 1.204 132 P CA -0.204 62.694 63.100 -0.336 0.000 0.768 132 P CB 0.758 31.995 31.700 -0.773 0.000 0.842 133 V N 3.931 123.776 119.914 -0.114 0.000 2.407 133 V HA -0.205 3.916 4.120 0.002 0.000 0.248 133 V C 1.967 178.065 176.094 0.006 0.000 1.055 133 V CA 1.700 63.987 62.300 -0.021 0.000 1.049 133 V CB -1.321 30.533 31.823 0.051 0.000 0.662 133 V HN 0.772 nan 8.190 nan 0.000 0.455 134 W N -0.762 120.594 121.300 0.092 0.000 2.392 134 W HA -0.206 4.455 4.660 0.002 0.000 0.279 134 W C 2.241 178.747 176.519 -0.022 0.000 1.225 134 W CA 0.910 58.279 57.345 0.039 0.000 1.233 134 W CB -1.048 28.484 29.460 0.121 0.000 1.122 134 W HN 0.336 nan 8.180 nan 0.000 0.561 135 F N 3.016 122.532 119.950 -0.724 0.000 2.094 135 F HA -0.070 4.458 4.527 0.002 0.000 0.291 135 F C 2.611 178.225 175.800 -0.310 0.000 1.109 135 F CA 2.798 60.366 58.000 -0.720 0.000 1.221 135 F CB -0.753 37.545 39.000 -1.169 0.000 1.014 135 F HN -0.302 nan 8.300 nan 0.000 0.473 136 T N 0.668 115.281 114.554 0.099 0.000 2.833 136 T HA -0.156 4.196 4.350 0.002 0.000 0.269 136 T C 1.455 176.152 174.700 -0.005 0.000 1.054 136 T CA 1.491 63.637 62.100 0.077 0.000 1.135 136 T CB -0.340 68.557 68.868 0.049 0.000 0.869 136 T HN 0.175 nan 8.240 nan 0.000 0.466 137 N N 1.465 120.159 118.700 -0.011 0.000 2.461 137 N HA 0.045 4.787 4.740 0.002 0.000 0.188 137 N C 0.610 176.096 175.510 -0.040 0.000 1.134 137 N CA 0.358 53.399 53.050 -0.014 0.000 0.878 137 N CB 0.046 38.538 38.487 0.008 0.000 0.972 137 N HN 0.218 nan 8.380 nan 0.000 0.456 138 N N 0.225 118.878 118.700 -0.078 0.000 2.588 138 N HA 0.127 4.868 4.740 0.002 0.000 0.298 138 N C 0.583 175.983 175.510 -0.183 0.000 1.718 138 N CA -0.142 52.842 53.050 -0.110 0.000 0.888 138 N CB -0.091 38.335 38.487 -0.103 0.000 1.389 138 N HN -0.148 nan 8.380 nan 0.000 0.491 139 L N 0.387 121.503 121.223 -0.178 0.000 2.079 139 L HA -0.099 4.242 4.340 0.002 0.000 0.210 139 L C 1.379 178.150 176.870 -0.166 0.000 1.081 139 L CA 1.668 56.377 54.840 -0.218 0.000 0.752 139 L CB -0.351 41.630 42.059 -0.131 0.000 0.896 139 L HN 0.260 nan 8.230 nan 0.000 0.433 140 D N -1.271 119.062 120.400 -0.111 0.000 2.123 140 D HA -0.150 4.492 4.640 0.002 0.000 0.196 140 D C 2.341 178.595 176.300 -0.077 0.000 0.992 140 D CA 1.308 55.260 54.000 -0.080 0.000 0.833 140 D CB -0.117 40.646 40.800 -0.061 0.000 0.954 140 D HN 0.175 nan 8.370 nan 0.000 0.455 141 V N 0.352 120.216 119.914 -0.084 0.000 2.323 141 V HA -0.163 3.958 4.120 0.002 0.000 0.244 141 V C 2.628 178.722 176.094 0.001 0.000 1.041 141 V CA 0.825 63.103 62.300 -0.037 0.000 1.025 141 V CB -0.379 31.414 31.823 -0.050 0.000 0.656 141 V HN 0.048 nan 8.190 nan 0.000 0.451 142 V N -0.053 119.765 119.914 -0.161 0.000 2.332 142 V HA -0.279 3.843 4.120 0.002 0.000 0.248 142 V C 2.592 178.615 176.094 -0.118 0.000 1.055 142 V CA 2.376 64.516 62.300 -0.267 0.000 1.038 142 V CB -0.838 30.544 31.823 -0.735 0.000 0.651 142 V HN 0.546 nan 8.190 nan 0.000 0.450 143 S N 0.690 116.318 115.700 -0.120 0.000 2.383 143 S HA -0.212 4.259 4.470 0.002 0.000 0.229 143 S C 2.225 176.812 174.600 -0.022 0.000 1.030 143 S CA 1.734 59.895 58.200 -0.065 0.000 1.002 143 S CB -0.398 62.765 63.200 -0.063 0.000 0.829 143 S HN 0.870 nan 8.310 nan 0.000 0.467 144 S N 0.172 115.864 115.700 -0.012 0.000 2.423 144 S HA -0.085 4.387 4.470 0.002 0.000 0.231 144 S C 1.532 176.083 174.600 -0.082 0.000 1.014 144 S CA 0.811 58.977 58.200 -0.057 0.000 0.965 144 S CB -0.666 62.474 63.200 -0.100 0.000 0.785 144 S HN 0.567 nan 8.310 nan 0.000 0.495 145 Y N 1.761 121.995 120.300 -0.109 0.000 2.516 145 Y HA 0.184 4.735 4.550 0.002 0.000 0.291 145 Y C 2.060 177.890 175.900 -0.117 0.000 1.131 145 Y CA 0.672 58.699 58.100 -0.122 0.000 1.281 145 Y CB 0.227 38.587 38.460 -0.168 0.000 1.013 145 Y HN 0.390 nan 8.280 nan 0.000 0.554 146 V N -2.058 117.884 119.914 0.047 0.000 3.176 146 V HA 0.096 4.217 4.120 0.002 0.000 0.332 146 V C 1.267 177.361 176.094 0.000 0.000 1.414 146 V CA 0.148 62.454 62.300 0.011 0.000 1.133 146 V CB -0.257 31.575 31.823 0.016 0.000 1.088 146 V HN 0.398 nan 8.190 nan 0.000 0.473 147 Q N 0.505 120.298 119.800 -0.011 0.000 2.172 147 Q HA -0.057 4.285 4.340 0.002 0.000 0.200 147 Q C 0.585 176.580 176.000 -0.007 0.000 0.964 147 Q CA 1.595 57.390 55.803 -0.012 0.000 0.855 147 Q CB -0.112 28.610 28.738 -0.027 0.000 0.918 147 Q HN 0.581 nan 8.270 nan 0.000 0.444 148 D N 1.268 121.659 120.400 -0.016 0.000 2.428 148 D HA 0.164 4.805 4.640 0.002 0.000 0.221 148 D C -1.082 175.209 176.300 -0.016 0.000 1.123 148 D CA -0.169 53.822 54.000 -0.015 0.000 0.869 148 D CB 0.695 41.477 40.800 -0.029 0.000 1.032 148 D HN 0.194 nan 8.370 nan 0.000 0.506 149 Q N 1.487 121.290 119.800 0.006 0.000 2.351 149 Q HA 0.712 5.054 4.340 0.002 0.000 0.273 149 Q C -1.064 174.921 176.000 -0.024 0.000 1.077 149 Q CA -1.157 54.638 55.803 -0.013 0.000 0.843 149 Q CB 2.372 31.123 28.738 0.021 0.000 1.367 149 Q HN 0.343 nan 8.270 nan 0.000 0.449 150 S N -0.522 115.086 115.700 -0.154 0.000 2.565 150 S HA 0.070 4.541 4.470 0.002 0.000 0.274 150 S C -0.224 174.128 174.600 -0.414 0.000 1.144 150 S CA -0.550 57.514 58.200 -0.227 0.000 0.849 150 S CB 1.669 64.822 63.200 -0.077 0.000 1.103 150 S HN 0.822 nan 8.310 nan 0.000 0.455 151 E N 1.312 121.189 120.200 -0.538 0.000 2.208 151 E HA -0.089 4.262 4.350 0.002 0.000 0.193 151 E C 0.028 176.496 176.600 -0.221 0.000 0.988 151 E CA 0.696 56.831 56.400 -0.441 0.000 0.828 151 E CB 0.088 29.583 29.700 -0.341 0.000 0.763 151 E HN 0.543 nan 8.360 nan 0.000 0.478 152 D N 0.282 120.604 120.400 -0.129 0.000 2.470 152 D HA -0.020 4.622 4.640 0.002 0.000 0.226 152 D C -0.195 176.149 176.300 0.074 0.000 1.196 152 D CA -0.217 53.760 54.000 -0.038 0.000 0.979 152 D CB 0.158 40.968 40.800 0.017 0.000 1.059 152 D HN 0.249 nan 8.370 nan 0.000 0.515 153 c N 2.750 121.358 118.600 0.013 0.000 3.626 153 c HA 0.383 4.955 4.570 0.002 0.000 0.276 153 c C 0.623 174.749 174.090 0.060 0.000 1.694 153 c CA -0.717 55.692 56.329 0.133 0.000 1.785 153 c CB -1.321 41.184 42.510 -0.009 0.000 3.152 153 c HN 0.441 nan 8.230 nan 0.000 0.571 154 L N 2.489 123.504 121.223 -0.347 0.000 2.395 154 L HA 0.402 4.743 4.340 0.002 0.000 0.268 154 L C -0.921 175.328 176.870 -1.036 0.000 1.223 154 L CA 0.486 54.922 54.840 -0.673 0.000 1.093 154 L CB -0.711 40.800 42.059 -0.914 0.000 1.349 154 L HN 0.375 nan 8.230 nan 0.000 0.427 155 Y N 1.970 122.200 120.300 -0.118 0.000 2.545 155 Y HA 0.654 5.205 4.550 0.003 0.000 0.348 155 Y C -0.080 175.951 175.900 0.219 0.000 1.002 155 Y CA -1.257 56.850 58.100 0.011 0.000 1.039 155 Y CB 2.013 40.461 38.460 -0.020 0.000 1.271 155 Y HN 0.200 nan 8.280 nan 0.000 0.467 156 L N -0.065 121.331 121.223 0.288 0.000 2.309 156 L HA 0.772 5.114 4.340 0.002 0.000 0.261 156 L C -1.204 175.748 176.870 0.137 0.000 1.021 156 L CA -1.177 53.764 54.840 0.167 0.000 0.823 156 L CB 1.680 43.724 42.059 -0.025 0.000 1.366 156 L HN 0.446 nan 8.230 nan 0.000 0.423 157 N N 1.212 120.008 118.700 0.160 0.000 2.284 157 N HA 0.680 5.422 4.740 0.002 0.000 0.300 157 N C -1.305 174.224 175.510 0.032 0.000 1.047 157 N CA -0.200 52.919 53.050 0.116 0.000 0.821 157 N CB 2.683 41.335 38.487 0.275 0.000 1.337 157 N HN 0.633 nan 8.380 nan 0.000 0.482 158 I N 1.822 122.332 120.570 -0.101 0.000 2.465 158 I HA 0.331 4.503 4.170 0.002 0.000 0.291 158 I C -1.073 174.952 176.117 -0.152 0.000 1.014 158 I CA -0.776 60.497 61.300 -0.046 0.000 1.093 158 I CB 1.122 39.049 38.000 -0.121 0.000 1.267 158 I HN 0.325 nan 8.210 nan 0.000 0.431 159 Y N 5.183 125.603 120.300 0.201 0.000 2.356 159 Y HA 0.518 5.069 4.550 0.002 0.000 0.334 159 Y C -0.223 175.796 175.900 0.199 0.000 0.958 159 Y CA -0.905 57.309 58.100 0.190 0.000 1.196 159 Y CB 1.711 40.263 38.460 0.154 0.000 1.137 159 Y HN 0.172 nan 8.280 nan 0.000 0.485 160 V N 5.980 126.091 119.914 0.328 0.000 2.417 160 V HA 0.432 4.553 4.120 0.002 0.000 0.291 160 V C -2.344 173.887 176.094 0.228 0.000 1.024 160 V CA -2.566 59.912 62.300 0.297 0.000 0.861 160 V CB 1.694 33.755 31.823 0.397 0.000 0.985 160 V HN 0.533 nan 8.190 nan 0.000 0.436 161 P HA 0.271 nan 4.420 nan 0.000 0.272 161 P C 0.031 177.403 177.300 0.120 0.000 1.223 161 P CA 0.024 63.204 63.100 0.133 0.000 0.784 161 P CB 0.520 32.283 31.700 0.106 0.000 0.923 192 P HA 0.249 nan 4.420 nan 0.000 0.264 192 P C -0.380 176.937 177.300 0.027 0.000 1.183 192 P CA 0.317 63.430 63.100 0.022 0.000 0.763 192 P CB 0.415 32.118 31.700 0.006 0.000 0.807 193 K N 4.426 124.852 120.400 0.045 0.000 2.118 193 K HA 0.386 4.708 4.320 0.002 0.000 0.267 193 K C -2.337 174.290 176.600 0.046 0.000 0.991 193 K CA -1.911 54.404 56.287 0.047 0.000 0.916 193 K CB 0.284 32.825 32.500 0.069 0.000 1.041 193 K HN 0.283 nan 8.250 nan 0.000 0.455 194 P HA 0.000 nan 4.420 nan 0.000 0.269 194 P C -0.970 176.363 177.300 0.055 0.000 1.215 194 P CA -0.243 62.875 63.100 0.029 0.000 0.780 194 P CB 0.573 32.278 31.700 0.009 0.000 0.898 195 V N 3.940 123.891 119.914 0.061 0.000 2.448 195 V HA 0.402 4.523 4.120 0.002 0.000 0.295 195 V C 0.053 176.207 176.094 0.100 0.000 1.025 195 V CA -0.295 62.062 62.300 0.094 0.000 0.859 195 V CB 1.335 33.218 31.823 0.100 0.000 0.988 195 V HN 0.470 nan 8.190 nan 0.000 0.431 196 M N 4.918 124.597 119.600 0.133 0.000 2.114 196 M HA 0.498 4.979 4.480 0.002 0.000 0.332 196 M C -1.032 175.509 176.300 0.401 0.000 1.014 196 M CA -0.609 54.787 55.300 0.159 0.000 0.956 196 M CB 1.922 34.483 32.600 -0.066 0.000 1.551 196 M HN 0.363 nan 8.290 nan 0.000 0.427 197 V N 4.138 124.288 119.914 0.392 0.000 2.333 197 V HA 0.219 4.340 4.120 0.002 0.000 0.274 197 V C -0.822 175.434 176.094 0.270 0.000 1.028 197 V CA -0.647 61.829 62.300 0.292 0.000 0.851 197 V CB 0.541 32.416 31.823 0.086 0.000 1.000 197 V HN 0.604 nan 8.190 nan 0.000 0.456 198 Y N 6.108 126.401 120.300 -0.011 0.000 2.336 198 Y HA 0.561 5.112 4.550 0.003 0.000 0.335 198 Y C 0.066 175.771 175.900 -0.326 0.000 1.046 198 Y CA -0.665 57.087 58.100 -0.581 0.000 1.198 198 Y CB 0.919 38.911 38.460 -0.780 0.000 1.182 198 Y HN 0.530 nan 8.280 nan 0.000 0.502 199 I N 7.718 127.612 120.570 -1.127 0.000 2.359 199 I HA 0.181 4.352 4.170 0.002 0.000 0.284 199 I C -0.388 175.198 176.117 -0.884 0.000 1.018 199 I CA -0.830 60.047 61.300 -0.704 0.000 1.173 199 I CB 0.648 38.326 38.000 -0.536 0.000 1.326 199 I HN 0.731 nan 8.210 nan 0.000 0.462 200 H N 4.882 123.714 119.070 -0.396 0.000 2.544 200 H HA 0.830 5.388 4.556 0.002 0.000 0.365 200 H C -0.021 175.332 175.328 0.041 0.000 1.268 200 H CA -0.519 55.427 56.048 -0.170 0.000 1.400 200 H CB 1.361 31.207 29.762 0.140 0.000 1.538 200 H HN 0.696 nan 8.280 nan 0.000 0.597 201 G N -0.893 107.924 108.800 0.027 0.000 2.169 201 G HA2 0.398 4.360 3.960 0.002 0.000 0.286 201 G HA3 0.398 4.360 3.960 0.002 0.000 0.286 201 G C 0.032 174.858 174.900 -0.122 0.000 1.742 201 G CA -0.226 44.817 45.100 -0.095 0.000 0.904 201 G HN 0.995 nan 8.290 nan 0.000 0.735 202 G N 0.191 108.871 108.800 -0.200 0.000 2.789 202 G HA2 0.419 4.381 3.960 0.002 0.000 0.207 202 G HA3 0.419 4.381 3.960 0.002 0.000 0.207 202 G C 1.299 175.953 174.900 -0.409 0.000 1.153 202 G CA 1.486 46.394 45.100 -0.320 0.000 0.847 202 G HN 1.871 nan 8.290 nan 0.000 0.615 203 S N -2.338 113.137 115.700 -0.375 0.000 2.960 203 S HA 0.286 4.757 4.470 0.002 0.000 0.256 203 S C 0.622 175.104 174.600 -0.198 0.000 1.017 203 S CA 0.198 58.176 58.200 -0.370 0.000 1.144 203 S CB 0.285 63.344 63.200 -0.235 0.000 1.109 203 S HN 0.524 nan 8.310 nan 0.000 0.638 204 Y N -0.007 120.245 120.300 -0.081 0.000 4.884 204 Y HA -0.232 4.320 4.550 0.003 0.000 0.276 204 Y C 1.386 177.352 175.900 0.111 0.000 0.915 204 Y CA 1.000 59.090 58.100 -0.016 0.000 1.768 204 Y CB -1.995 36.286 38.460 -0.298 0.000 1.172 204 Y HN 0.369 nan 8.280 nan 0.000 0.470 205 M N 0.191 119.897 119.600 0.176 0.000 2.492 205 M HA 0.192 4.674 4.480 0.002 0.000 0.255 205 M C 0.865 177.233 176.300 0.113 0.000 1.139 205 M CA 1.065 56.463 55.300 0.162 0.000 1.096 205 M CB -0.091 32.581 32.600 0.119 0.000 1.360 205 M HN 0.399 nan 8.290 nan 0.000 0.480 206 E N 0.031 120.280 120.200 0.081 0.000 2.460 206 E HA 0.662 5.013 4.350 0.002 0.000 0.277 206 E C -0.003 176.678 176.600 0.135 0.000 1.010 206 E CA -0.343 56.110 56.400 0.088 0.000 0.838 206 E CB 1.214 30.958 29.700 0.074 0.000 1.448 206 E HN 0.127 nan 8.360 nan 0.000 0.462 207 G N -0.621 108.258 108.800 0.132 0.000 2.631 207 G HA2 0.277 4.239 3.960 0.002 0.000 0.504 207 G HA3 0.277 4.239 3.960 0.002 0.000 0.504 207 G C -0.720 173.981 174.900 -0.330 0.000 1.306 207 G CA -0.021 45.097 45.100 0.029 0.000 0.897 207 G HN 1.188 nan 8.290 nan 0.000 0.520 208 T N -1.861 112.280 114.554 -0.689 0.000 2.977 208 T HA 0.632 4.984 4.350 0.002 0.000 0.345 208 T C 1.303 175.807 174.700 -0.327 0.000 1.562 208 T CA 0.838 62.603 62.100 -0.559 0.000 1.090 208 T CB 0.897 69.635 68.868 -0.217 0.000 1.383 208 T HN 2.159 nan 8.240 nan 0.000 0.484 209 G N 2.257 111.047 108.800 -0.018 0.000 2.509 209 G HA2 -0.086 3.876 3.960 0.002 0.000 0.218 209 G HA3 -0.086 3.876 3.960 0.002 0.000 0.218 209 G C 1.131 176.172 174.900 0.234 0.000 1.124 209 G CA 0.466 45.752 45.100 0.310 0.000 0.776 209 G HN 0.731 nan 8.290 nan 0.000 0.547 210 N N 0.542 119.191 118.700 -0.086 0.000 2.364 210 N HA -0.036 4.705 4.740 0.002 0.000 0.183 210 N C 1.948 177.301 175.510 -0.262 0.000 1.022 210 N CA 0.417 53.186 53.050 -0.468 0.000 0.883 210 N CB -0.226 37.632 38.487 -1.048 0.000 0.965 210 N HN 0.324 nan 8.380 nan 0.000 0.438 211 L N -0.632 120.412 121.223 -0.297 0.000 2.376 211 L HA -0.046 4.295 4.340 0.002 0.000 0.219 211 L C -0.175 176.268 176.870 -0.711 0.000 1.133 211 L CA 0.606 55.011 54.840 -0.725 0.000 0.816 211 L CB -0.176 41.424 42.059 -0.765 0.000 0.933 211 L HN 0.119 nan 8.230 nan 0.000 0.449 212 Y N -0.498 119.716 120.300 -0.144 0.000 2.491 212 Y HA 0.214 4.765 4.550 0.002 0.000 0.334 212 Y C 0.041 175.855 175.900 -0.142 0.000 0.969 212 Y CA -1.325 56.657 58.100 -0.197 0.000 1.241 212 Y CB 0.373 38.633 38.460 -0.334 0.000 1.105 212 Y HN -0.140 nan 8.280 nan 0.000 0.503 213 D N 2.638 122.993 120.400 -0.075 0.000 2.338 213 D HA 0.085 4.727 4.640 0.002 0.000 0.255 213 D C 0.980 177.017 176.300 -0.438 0.000 1.237 213 D CA 0.221 54.120 54.000 -0.168 0.000 0.883 213 D CB 1.509 42.271 40.800 -0.063 0.000 1.087 213 D HN 0.885 nan 8.370 nan 0.000 0.485 214 G N 2.470 110.660 108.800 -1.017 0.000 3.088 214 G HA2 -0.072 3.889 3.960 0.002 0.000 0.212 214 G HA3 -0.072 3.889 3.960 0.002 0.000 0.212 214 G C 1.446 176.007 174.900 -0.564 0.000 1.173 214 G CA -0.109 44.546 45.100 -0.741 0.000 0.779 214 G HN 0.445 nan 8.290 nan 0.000 0.540 215 S N 0.237 115.616 115.700 -0.536 0.000 2.353 215 S HA -0.156 4.316 4.470 0.002 0.000 0.222 215 S C 2.523 177.099 174.600 -0.040 0.000 1.035 215 S CA 1.342 59.484 58.200 -0.097 0.000 1.025 215 S CB -0.218 62.989 63.200 0.012 0.000 0.902 215 S HN 0.215 nan 8.310 nan 0.000 0.440 216 V N 1.835 121.694 119.914 -0.092 0.000 2.307 216 V HA -0.116 4.005 4.120 0.002 0.000 0.245 216 V C 2.264 178.347 176.094 -0.018 0.000 1.045 216 V CA 1.494 63.755 62.300 -0.065 0.000 1.024 216 V CB -0.714 31.021 31.823 -0.146 0.000 0.651 216 V HN 0.347 nan 8.190 nan 0.000 0.449 217 L N 0.928 122.120 121.223 -0.053 0.000 2.042 217 L HA -0.125 4.217 4.340 0.002 0.000 0.210 217 L C 2.415 179.336 176.870 0.085 0.000 1.076 217 L CA 2.420 57.268 54.840 0.013 0.000 0.749 217 L CB -0.991 41.068 42.059 -0.000 0.000 0.893 217 L HN 0.231 nan 8.230 nan 0.000 0.432 218 A N -1.705 121.160 122.820 0.076 0.000 1.855 218 A HA -0.212 4.109 4.320 0.002 0.000 0.215 218 A C 2.519 180.166 177.584 0.105 0.000 1.191 218 A CA 1.949 54.056 52.037 0.117 0.000 0.613 218 A CB -1.228 17.876 19.000 0.173 0.000 0.829 218 A HN 0.517 nan 8.150 nan 0.000 0.442 219 S N -2.044 113.714 115.700 0.097 0.000 2.356 219 S HA -0.195 4.276 4.470 0.002 0.000 0.223 219 S C 1.929 176.576 174.600 0.078 0.000 1.032 219 S CA 1.712 59.962 58.200 0.083 0.000 1.005 219 S CB -0.544 62.700 63.200 0.073 0.000 0.867 219 S HN 0.639 nan 8.310 nan 0.000 0.449 220 Y N 1.429 121.714 120.300 -0.025 0.000 2.163 220 Y HA 0.097 4.648 4.550 0.002 0.000 0.288 220 Y C 2.261 178.145 175.900 -0.027 0.000 1.136 220 Y CA 1.754 59.828 58.100 -0.044 0.000 1.147 220 Y CB -0.811 37.599 38.460 -0.083 0.000 0.987 220 Y HN 0.305 nan 8.280 nan 0.000 0.509 221 G N -0.821 108.018 108.800 0.065 0.000 2.880 221 G HA2 -0.134 3.827 3.960 0.002 0.000 0.209 221 G HA3 -0.134 3.827 3.960 0.002 0.000 0.209 221 G C 0.171 175.056 174.900 -0.025 0.000 1.157 221 G CA 0.426 45.517 45.100 -0.014 0.000 0.779 221 G HN 0.489 nan 8.290 nan 0.000 0.539 222 N N -0.980 117.719 118.700 -0.002 0.000 2.727 222 N HA -0.182 4.560 4.740 0.002 0.000 0.251 222 N C -0.216 175.320 175.510 0.042 0.000 1.040 222 N CA 0.883 53.944 53.050 0.017 0.000 0.712 222 N CB -1.482 36.997 38.487 -0.013 0.000 0.912 222 N HN 0.750 nan 8.380 nan 0.000 0.545 223 V N -2.141 117.814 119.914 0.069 0.000 3.102 223 V HA 0.711 4.833 4.120 0.002 0.000 0.312 223 V C 0.643 176.809 176.094 0.120 0.000 1.135 223 V CA -1.203 61.145 62.300 0.080 0.000 1.022 223 V CB 2.066 33.928 31.823 0.066 0.000 1.056 223 V HN 0.100 nan 8.190 nan 0.000 0.436 224 I N 1.938 122.587 120.570 0.132 0.000 2.365 224 I HA 0.525 4.697 4.170 0.002 0.000 0.291 224 I C -0.566 175.671 176.117 0.201 0.000 1.004 224 I CA -0.659 60.746 61.300 0.176 0.000 1.311 224 I CB 1.780 39.877 38.000 0.161 0.000 1.401 224 I HN 0.452 nan 8.210 nan 0.000 0.491 225 V N 7.672 127.751 119.914 0.276 0.000 2.495 225 V HA 0.497 4.619 4.120 0.002 0.000 0.298 225 V C -0.095 176.249 176.094 0.417 0.000 1.031 225 V CA -0.514 61.987 62.300 0.334 0.000 0.871 225 V CB 1.981 33.980 31.823 0.294 0.000 0.988 225 V HN 0.466 nan 8.190 nan 0.000 0.432 226 I N 3.811 124.601 120.570 0.367 0.000 2.465 226 I HA 0.555 4.726 4.170 0.002 0.000 0.291 226 I C 0.013 176.322 176.117 0.320 0.000 1.014 226 I CA -0.364 61.122 61.300 0.311 0.000 1.093 226 I CB 2.582 40.694 38.000 0.186 0.000 1.267 226 I HN 0.732 nan 8.210 nan 0.000 0.431 227 T N 3.015 117.772 114.554 0.338 0.000 2.856 227 T HA 0.789 5.140 4.350 0.002 0.000 0.283 227 T C -0.573 174.270 174.700 0.239 0.000 1.008 227 T CA -0.700 61.590 62.100 0.316 0.000 0.997 227 T CB 1.880 70.987 68.868 0.399 0.000 0.992 227 T HN 0.209 nan 8.240 nan 0.000 0.454 228 V N 2.783 122.827 119.914 0.217 0.000 2.769 228 V HA 0.548 4.670 4.120 0.002 0.000 0.312 228 V C -0.423 175.872 176.094 0.336 0.000 1.061 228 V CA -1.116 61.303 62.300 0.200 0.000 0.931 228 V CB 2.039 33.893 31.823 0.052 0.000 1.010 228 V HN 0.927 nan 8.190 nan 0.000 0.433 229 N N 2.498 121.401 118.700 0.338 0.000 2.417 229 N HA 0.523 5.264 4.740 0.002 0.000 0.274 229 N C -1.451 174.259 175.510 0.333 0.000 0.987 229 N CA -0.228 52.987 53.050 0.274 0.000 0.912 229 N CB 2.190 40.794 38.487 0.194 0.000 1.177 229 N HN 0.771 nan 8.380 nan 0.000 0.490 230 Y N -0.815 119.620 120.300 0.226 0.000 2.570 230 Y HA 0.552 5.103 4.550 0.002 0.000 0.345 230 Y C 0.317 176.277 175.900 0.101 0.000 1.014 230 Y CA -1.379 56.816 58.100 0.158 0.000 1.063 230 Y CB 0.772 39.295 38.460 0.104 0.000 1.272 230 Y HN 0.154 nan 8.280 nan 0.000 0.477 231 R N 1.983 122.548 120.500 0.110 0.000 2.585 231 R HA 0.275 4.616 4.340 0.002 0.000 0.275 231 R C -0.875 175.431 176.300 0.010 0.000 1.018 231 R CA 0.201 56.288 56.100 -0.021 0.000 1.072 231 R CB 0.129 30.389 30.300 -0.067 0.000 0.953 231 R HN 0.680 nan 8.270 nan 0.000 0.419 232 L N 1.622 122.854 121.223 0.016 0.000 2.313 232 L HA 0.458 4.800 4.340 0.002 0.000 0.268 232 L C 1.433 178.449 176.870 0.242 0.000 1.010 232 L CA -0.438 54.517 54.840 0.191 0.000 0.814 232 L CB 1.462 43.575 42.059 0.090 0.000 1.304 232 L HN 0.898 nan 8.230 nan 0.000 0.441 233 G N 0.522 109.567 108.800 0.409 0.000 2.684 233 G HA2 -0.320 3.642 3.960 0.002 0.000 0.332 233 G HA3 -0.320 3.642 3.960 0.002 0.000 0.332 233 G C 0.949 175.962 174.900 0.189 0.000 1.306 233 G CA 0.517 45.804 45.100 0.311 0.000 1.002 233 G HN 0.439 nan 8.290 nan 0.000 0.545 234 V N 0.944 120.762 119.914 -0.159 0.000 2.255 234 V HA -0.184 3.937 4.120 0.002 0.000 0.247 234 V C 2.998 179.154 176.094 0.103 0.000 1.051 234 V CA 2.683 64.780 62.300 -0.338 0.000 1.018 234 V CB -0.802 30.788 31.823 -0.389 0.000 0.641 234 V HN 0.499 nan 8.190 nan 0.000 0.445 235 L N 0.309 121.576 121.223 0.072 0.000 2.131 235 L HA -0.078 4.263 4.340 0.002 0.000 0.210 235 L C 2.379 179.277 176.870 0.048 0.000 1.092 235 L CA 1.591 56.439 54.840 0.013 0.000 0.759 235 L CB -0.818 41.155 42.059 -0.144 0.000 0.903 235 L HN 0.503 nan 8.230 nan 0.000 0.435 236 G N -1.803 107.006 108.800 0.015 0.000 2.796 236 G HA2 -0.015 3.947 3.960 0.002 0.000 0.210 236 G HA3 -0.015 3.947 3.960 0.002 0.000 0.210 236 G C 0.843 175.369 174.900 -0.624 0.000 1.146 236 G CA 0.014 44.946 45.100 -0.280 0.000 0.779 236 G HN 0.318 nan 8.290 nan 0.000 0.535 237 F N -0.648 119.483 119.950 0.301 0.000 2.915 237 F HA 0.415 4.943 4.527 0.002 0.000 0.347 237 F C 0.480 176.431 175.800 0.252 0.000 1.104 237 F CA -1.020 57.095 58.000 0.192 0.000 1.126 237 F CB 0.258 39.320 39.000 0.104 0.000 1.145 237 F HN -0.090 nan 8.300 nan 0.000 0.541 238 L N 1.441 122.922 121.223 0.430 0.000 2.525 238 L HA 0.327 4.669 4.340 0.002 0.000 0.278 238 L C 0.293 177.286 176.870 0.204 0.000 1.218 238 L CA 0.589 55.623 54.840 0.324 0.000 0.878 238 L CB 0.657 42.724 42.059 0.012 0.000 1.127 238 L HN 0.131 nan 8.230 nan 0.000 0.492 239 S N 1.539 117.336 115.700 0.161 0.000 2.546 239 S HA 0.385 4.856 4.470 0.002 0.000 0.272 239 S C 0.406 175.033 174.600 0.045 0.000 1.140 239 S CA -0.100 58.140 58.200 0.067 0.000 0.920 239 S CB 1.627 64.848 63.200 0.035 0.000 1.083 239 S HN 0.792 nan 8.310 nan 0.000 0.476 240 T N 0.820 115.382 114.554 0.012 0.000 3.107 240 T HA 0.379 4.730 4.350 0.002 0.000 0.249 240 T C 1.481 176.184 174.700 0.006 0.000 1.096 240 T CA 0.576 62.679 62.100 0.006 0.000 1.012 240 T CB -0.167 68.697 68.868 -0.008 0.000 0.977 240 T HN 1.802 nan 8.240 nan 0.000 0.527 241 G N 2.119 110.923 108.800 0.006 0.000 2.162 241 G HA2 -0.220 3.742 3.960 0.002 0.000 0.260 241 G HA3 -0.220 3.742 3.960 0.002 0.000 0.260 241 G C -0.199 174.703 174.900 0.004 0.000 0.976 241 G CA 0.477 45.578 45.100 0.001 0.000 0.655 241 G HN 0.917 nan 8.290 nan 0.000 0.533 242 D N -3.020 117.385 120.400 0.008 0.000 3.076 242 D HA 0.430 5.071 4.640 0.002 0.000 0.301 242 D C 1.076 177.390 176.300 0.023 0.000 1.260 242 D CA -0.428 53.580 54.000 0.014 0.000 1.027 242 D CB -0.345 40.462 40.800 0.012 0.000 1.370 242 D HN -0.118 nan 8.370 nan 0.000 0.602 243 Q N -0.552 119.265 119.800 0.028 0.000 2.369 243 Q HA 0.153 4.494 4.340 0.002 0.000 0.206 243 Q C 1.824 177.853 176.000 0.048 0.000 0.963 243 Q CA 1.182 57.010 55.803 0.041 0.000 0.894 243 Q CB -0.378 28.384 28.738 0.039 0.000 0.965 243 Q HN 0.602 nan 8.270 nan 0.000 0.475 244 A N 1.200 124.041 122.820 0.035 0.000 1.883 244 A HA 0.101 4.422 4.320 0.002 0.000 0.217 244 A C 1.135 178.748 177.584 0.049 0.000 1.186 244 A CA 1.561 53.618 52.037 0.033 0.000 0.624 244 A CB -0.061 18.945 19.000 0.011 0.000 0.822 244 A HN 0.259 nan 8.150 nan 0.000 0.444 245 A N -1.219 121.631 122.820 0.049 0.000 2.599 245 A HA 0.573 4.894 4.320 0.002 0.000 0.281 245 A C 0.268 177.909 177.584 0.095 0.000 1.137 245 A CA -0.475 51.626 52.037 0.107 0.000 0.767 245 A CB 0.751 19.736 19.000 -0.026 0.000 1.266 245 A HN 0.253 nan 8.150 nan 0.000 0.420 246 K N 1.434 121.896 120.400 0.105 0.000 2.432 246 K HA 0.287 4.608 4.320 0.002 0.000 0.196 246 K C 1.187 177.686 176.600 -0.168 0.000 1.038 246 K CA 0.795 57.073 56.287 -0.015 0.000 0.986 246 K CB 0.062 32.563 32.500 0.002 0.000 0.782 246 K HN 1.470 nan 8.250 nan 0.000 0.485 247 G N 1.745 110.327 108.800 -0.363 0.000 2.693 247 G HA2 -0.302 3.660 3.960 0.002 0.000 0.226 247 G HA3 -0.302 3.660 3.960 0.002 0.000 0.226 247 G C -0.333 174.009 174.900 -0.930 0.000 1.354 247 G CA -0.331 44.402 45.100 -0.612 0.000 0.873 247 G HN 0.282 nan 8.290 nan 0.000 0.562 248 N N -1.784 116.618 118.700 -0.496 0.000 2.714 248 N HA -0.228 4.513 4.740 0.002 0.000 0.250 248 N C 0.965 176.192 175.510 -0.471 0.000 1.117 248 N CA 1.880 54.731 53.050 -0.332 0.000 0.719 248 N CB -1.315 37.026 38.487 -0.244 0.000 1.081 248 N HN 0.673 nan 8.380 nan 0.000 0.557 249 Y N -0.123 120.031 120.300 -0.243 0.000 2.181 249 Y HA -0.061 4.490 4.550 0.002 0.000 0.288 249 Y C 2.599 178.336 175.900 -0.272 0.000 1.146 249 Y CA 1.508 59.477 58.100 -0.218 0.000 1.164 249 Y CB -0.730 37.631 38.460 -0.164 0.000 0.982 249 Y HN 0.251 nan 8.280 nan 0.000 0.515 250 G N -0.009 108.519 108.800 -0.453 0.000 2.422 250 G HA2 -0.192 3.770 3.960 0.002 0.000 0.218 250 G HA3 -0.192 3.770 3.960 0.002 0.000 0.218 250 G C 1.659 176.517 174.900 -0.069 0.000 1.146 250 G CA 0.978 45.942 45.100 -0.225 0.000 0.769 250 G HN 0.374 nan 8.290 nan 0.000 0.547 251 L N -0.260 120.910 121.223 -0.087 0.000 2.109 251 L HA 0.110 4.452 4.340 0.002 0.000 0.207 251 L C 2.805 179.610 176.870 -0.109 0.000 1.086 251 L CA 0.318 55.102 54.840 -0.093 0.000 0.760 251 L CB -0.314 41.705 42.059 -0.066 0.000 0.910 251 L HN 0.173 nan 8.230 nan 0.000 0.437 252 L N -0.438 120.714 121.223 -0.119 0.000 2.141 252 L HA -0.194 4.147 4.340 0.002 0.000 0.209 252 L C 2.122 179.003 176.870 0.017 0.000 1.094 252 L CA 0.822 55.606 54.840 -0.092 0.000 0.763 252 L CB -0.520 41.481 42.059 -0.097 0.000 0.908 252 L HN 0.283 nan 8.230 nan 0.000 0.437 253 D N 0.202 120.636 120.400 0.056 0.000 2.117 253 D HA -0.136 4.506 4.640 0.002 0.000 0.198 253 D C 2.397 178.779 176.300 0.136 0.000 0.982 253 D CA 1.112 55.222 54.000 0.184 0.000 0.828 253 D CB -0.121 40.825 40.800 0.244 0.000 0.967 253 D HN 0.264 nan 8.370 nan 0.000 0.464 254 L N 0.462 121.682 121.223 -0.005 0.000 2.046 254 L HA -0.133 4.208 4.340 0.002 0.000 0.208 254 L C 2.521 179.333 176.870 -0.095 0.000 1.077 254 L CA 0.695 55.459 54.840 -0.126 0.000 0.747 254 L CB -0.273 41.641 42.059 -0.243 0.000 0.896 254 L HN 0.004 nan 8.230 nan 0.000 0.432 255 I N -0.546 120.007 120.570 -0.028 0.000 2.226 255 I HA -0.295 3.877 4.170 0.002 0.000 0.245 255 I C 2.684 178.853 176.117 0.087 0.000 1.100 255 I CA 1.036 62.360 61.300 0.041 0.000 1.374 255 I CB -0.131 37.914 38.000 0.076 0.000 1.057 255 I HN 0.304 nan 8.210 nan 0.000 0.413 256 Q N 1.357 121.227 119.800 0.115 0.000 2.124 256 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 256 Q C 2.107 178.210 176.000 0.172 0.000 0.977 256 Q CA 2.160 58.082 55.803 0.199 0.000 0.850 256 Q CB -0.293 28.606 28.738 0.269 0.000 0.901 256 Q HN 0.478 nan 8.270 nan 0.000 0.429 257 A N 0.142 122.890 122.820 -0.120 0.000 1.930 257 A HA -0.092 4.229 4.320 0.002 0.000 0.217 257 A C 2.102 179.654 177.584 -0.054 0.000 1.175 257 A CA 1.345 53.095 52.037 -0.478 0.000 0.627 257 A CB -0.684 17.736 19.000 -0.966 0.000 0.815 257 A HN 0.455 nan 8.150 nan 0.000 0.443 258 L N -1.178 120.035 121.223 -0.016 0.000 2.093 258 L HA -0.153 4.189 4.340 0.002 0.000 0.208 258 L C 2.855 179.817 176.870 0.153 0.000 1.085 258 L CA 1.208 56.086 54.840 0.064 0.000 0.755 258 L CB -0.438 41.646 42.059 0.043 0.000 0.904 258 L HN 0.355 nan 8.230 nan 0.000 0.435 259 R N -1.089 119.517 120.500 0.177 0.000 2.075 259 R HA -0.209 4.132 4.340 0.002 0.000 0.232 259 R C 2.099 178.537 176.300 0.229 0.000 1.126 259 R CA 1.826 58.039 56.100 0.190 0.000 0.963 259 R CB -0.492 29.925 30.300 0.196 0.000 0.858 259 R HN 0.387 nan 8.270 nan 0.000 0.435 260 W N 1.668 123.044 121.300 0.127 0.000 2.358 260 W HA -0.183 4.478 4.660 0.002 0.000 0.303 260 W C 1.924 178.535 176.519 0.153 0.000 1.208 260 W CA 1.872 59.330 57.345 0.188 0.000 1.274 260 W CB -0.259 29.315 29.460 0.189 0.000 1.138 260 W HN -0.072 nan 8.180 nan 0.000 0.515 261 T N -0.656 114.163 114.554 0.442 0.000 2.708 261 T HA -0.269 4.083 4.350 0.002 0.000 0.266 261 T C 1.961 176.694 174.700 0.056 0.000 1.037 261 T CA 1.864 64.130 62.100 0.277 0.000 1.146 261 T CB -0.938 68.075 68.868 0.242 0.000 0.865 261 T HN 0.223 nan 8.240 nan 0.000 0.435 262 S N 0.825 116.565 115.700 0.068 0.000 2.370 262 S HA -0.163 4.308 4.470 0.002 0.000 0.226 262 S C 1.985 176.541 174.600 -0.073 0.000 1.033 262 S CA 1.498 59.710 58.200 0.019 0.000 1.011 262 S CB -0.280 62.956 63.200 0.059 0.000 0.852 262 S HN 0.583 nan 8.310 nan 0.000 0.457 263 E N 0.050 120.190 120.200 -0.100 0.000 2.299 263 E HA 0.091 4.443 4.350 0.002 0.000 0.193 263 E C 1.450 177.860 176.600 -0.316 0.000 0.998 263 E CA 0.553 56.849 56.400 -0.174 0.000 0.851 263 E CB 0.069 29.708 29.700 -0.102 0.000 0.795 263 E HN 0.541 nan 8.360 nan 0.000 0.492 264 N N -0.001 118.456 118.700 -0.406 0.000 2.257 264 N HA 0.027 4.768 4.740 0.002 0.000 0.200 264 N C 1.400 176.830 175.510 -0.134 0.000 1.163 264 N CA 0.060 52.886 53.050 -0.373 0.000 0.891 264 N CB 0.595 38.589 38.487 -0.822 0.000 1.067 264 N HN 0.047 nan 8.380 nan 0.000 0.497 265 I N 2.030 122.540 120.570 -0.100 0.000 2.567 265 I HA -0.040 4.131 4.170 0.002 0.000 0.257 265 I C 2.127 178.301 176.117 0.096 0.000 1.184 265 I CA 0.808 62.177 61.300 0.116 0.000 1.451 265 I CB -0.518 37.523 38.000 0.069 0.000 1.089 265 I HN 0.049 nan 8.210 nan 0.000 0.441 266 G N -0.307 108.388 108.800 -0.176 0.000 2.448 266 G HA2 -0.261 3.700 3.960 0.002 0.000 0.219 266 G HA3 -0.261 3.700 3.960 0.002 0.000 0.219 266 G C 1.366 176.171 174.900 -0.159 0.000 1.127 266 G CA 0.492 45.461 45.100 -0.218 0.000 0.766 266 G HN 0.378 nan 8.290 nan 0.000 0.552 267 F N -0.236 119.705 119.950 -0.015 0.000 2.451 267 F HA 0.232 4.760 4.527 0.002 0.000 0.299 267 F C 1.604 177.223 175.800 -0.301 0.000 1.101 267 F CA -0.031 57.859 58.000 -0.182 0.000 1.436 267 F CB -0.368 38.448 39.000 -0.308 0.000 1.074 267 F HN 0.109 nan 8.300 nan 0.000 0.553 268 F N -0.835 119.165 119.950 0.084 0.000 2.695 268 F HA 0.400 4.929 4.527 0.002 0.000 0.303 268 F C 1.782 177.622 175.800 0.067 0.000 1.091 268 F CA 0.447 58.474 58.000 0.045 0.000 1.300 268 F CB 0.127 39.128 39.000 0.002 0.000 1.071 268 F HN 0.007 nan 8.300 nan 0.000 0.578 269 G N 0.441 109.350 108.800 0.180 0.000 2.144 269 G HA2 -0.156 3.806 3.960 0.002 0.000 0.218 269 G HA3 -0.156 3.806 3.960 0.002 0.000 0.218 269 G C 0.518 175.483 174.900 0.108 0.000 0.988 269 G CA -0.320 44.854 45.100 0.122 0.000 0.659 269 G HN 0.688 nan 8.290 nan 0.000 0.522 270 G N -0.619 108.252 108.800 0.118 0.000 2.476 270 G HA2 0.497 4.459 3.960 0.002 0.000 0.286 270 G HA3 0.497 4.459 3.960 0.002 0.000 0.286 270 G C -0.824 174.095 174.900 0.032 0.000 1.177 270 G CA 0.173 45.324 45.100 0.085 0.000 0.870 270 G HN 0.212 nan 8.290 nan 0.000 0.528 271 D N 0.983 121.400 120.400 0.029 0.000 2.412 271 D HA 0.288 4.930 4.640 0.002 0.000 0.224 271 D C -1.154 175.151 176.300 0.008 0.000 1.093 271 D CA -2.355 51.648 54.000 0.007 0.000 0.850 271 D CB 1.951 42.756 40.800 0.008 0.000 1.046 271 D HN 0.064 nan 8.370 nan 0.000 0.507 272 P HA -0.051 nan 4.420 nan 0.000 0.234 272 P C 1.194 178.503 177.300 0.015 0.000 1.167 272 P CA 0.415 63.515 63.100 0.000 0.000 0.763 272 P CB 0.472 32.150 31.700 -0.037 0.000 0.835 273 L N -1.102 120.122 121.223 0.002 0.000 2.592 273 L HA 0.154 4.495 4.340 0.002 0.000 0.227 273 L C 1.294 178.168 176.870 0.005 0.000 1.127 273 L CA 0.273 55.114 54.840 0.001 0.000 0.884 273 L CB -0.081 41.970 42.059 -0.014 0.000 1.065 273 L HN -0.176 nan 8.230 nan 0.000 0.457 274 R N 0.717 121.225 120.500 0.014 0.000 2.681 274 R HA 0.431 4.773 4.340 0.002 0.000 0.277 274 R C -0.851 175.471 176.300 0.035 0.000 1.563 274 R CA -0.136 55.968 56.100 0.006 0.000 1.673 274 R CB 1.013 31.304 30.300 -0.015 0.000 1.258 274 R HN 0.100 nan 8.270 nan 0.000 0.650 275 I N 1.066 121.685 120.570 0.082 0.000 2.354 275 I HA 0.279 4.450 4.170 0.002 0.000 0.292 275 I C 0.039 176.251 176.117 0.158 0.000 0.989 275 I CA -0.391 60.983 61.300 0.124 0.000 1.188 275 I CB 2.174 40.277 38.000 0.171 0.000 1.342 275 I HN 0.094 nan 8.210 nan 0.000 0.457 276 T N 5.948 120.569 114.554 0.111 0.000 2.807 276 T HA 0.443 4.795 4.350 0.002 0.000 0.279 276 T C -0.251 174.527 174.700 0.130 0.000 0.993 276 T CA -0.543 61.629 62.100 0.119 0.000 0.970 276 T CB 1.717 70.612 68.868 0.044 0.000 0.950 276 T HN 0.383 nan 8.240 nan 0.000 0.441 277 V N 2.283 122.243 119.914 0.077 0.000 2.472 277 V HA 0.934 5.056 4.120 0.002 0.000 0.290 277 V C -0.625 175.591 176.094 0.204 0.000 1.037 277 V CA -1.089 61.220 62.300 0.014 0.000 0.908 277 V CB 0.520 32.098 31.823 -0.408 0.000 0.985 277 V HN 0.865 nan 8.190 nan 0.000 0.454 278 F N 1.244 121.142 119.950 -0.086 0.000 2.613 278 F HA 1.047 5.575 4.527 0.002 0.000 0.310 278 F C -0.090 175.569 175.800 -0.235 0.000 1.085 278 F CA -0.426 57.552 58.000 -0.036 0.000 0.945 278 F CB 2.067 41.166 39.000 0.165 0.000 1.298 278 F HN 1.004 nan 8.300 nan 0.000 0.455 279 G N 0.537 109.206 108.800 -0.219 0.000 2.579 279 G HA2 0.463 4.425 3.960 0.002 0.000 0.292 279 G HA3 0.463 4.425 3.960 0.002 0.000 0.292 279 G C -2.346 172.488 174.900 -0.111 0.000 1.484 279 G CA -0.791 43.958 45.100 -0.586 0.000 0.813 279 G HN 0.838 nan 8.290 nan 0.000 0.515 280 S N -0.574 115.105 115.700 -0.036 0.000 2.532 280 S HA 0.800 5.271 4.470 0.002 0.000 0.301 280 S C 1.027 175.680 174.600 0.088 0.000 1.083 280 S CA 1.331 59.600 58.200 0.117 0.000 1.025 280 S CB 0.979 64.303 63.200 0.206 0.000 1.056 280 S HN 2.665 nan 8.310 nan 0.000 0.494 281 G N 3.108 112.031 108.800 0.205 0.000 2.556 281 G HA2 -0.235 3.726 3.960 0.002 0.000 0.283 281 G HA3 -0.235 3.726 3.960 0.002 0.000 0.283 281 G C 1.113 176.032 174.900 0.032 0.000 1.177 281 G CA 0.378 45.656 45.100 0.297 0.000 0.978 281 G HN 1.747 nan 8.290 nan 0.000 0.554 282 A N -0.101 122.618 122.820 -0.168 0.000 2.070 282 A HA 0.265 4.586 4.320 0.002 0.000 0.220 282 A C 2.839 180.239 177.584 -0.306 0.000 1.159 282 A CA 2.514 54.289 52.037 -0.437 0.000 0.656 282 A CB -1.025 17.433 19.000 -0.903 0.000 0.800 282 A HN 2.179 nan 8.150 nan 0.000 0.453 283 G N -0.487 108.177 108.800 -0.226 0.000 2.408 283 G HA2 0.055 4.017 3.960 0.002 0.000 0.217 283 G HA3 0.055 4.017 3.960 0.002 0.000 0.217 283 G C 1.471 176.235 174.900 -0.227 0.000 1.150 283 G CA 1.111 46.041 45.100 -0.283 0.000 0.776 283 G HN 0.648 nan 8.290 nan 0.000 0.542 284 G N 0.614 109.343 108.800 -0.118 0.000 2.408 284 G HA2 -0.105 3.856 3.960 0.002 0.000 0.217 284 G HA3 -0.105 3.856 3.960 0.002 0.000 0.217 284 G C 2.087 176.960 174.900 -0.044 0.000 1.150 284 G CA 1.343 46.411 45.100 -0.052 0.000 0.776 284 G HN 0.407 nan 8.290 nan 0.000 0.542 285 S N -0.207 115.473 115.700 -0.034 0.000 2.368 285 S HA -0.164 4.308 4.470 0.002 0.000 0.225 285 S C 2.443 177.042 174.600 -0.002 0.000 1.030 285 S CA 1.164 59.371 58.200 0.011 0.000 0.999 285 S CB -0.495 62.742 63.200 0.062 0.000 0.844 285 S HN 0.517 nan 8.310 nan 0.000 0.459 286 C N 1.047 120.321 119.300 -0.044 0.000 2.429 286 C HA -0.025 4.437 4.460 0.002 0.000 0.277 286 C C 2.667 177.576 174.990 -0.135 0.000 1.262 286 C CA 0.431 59.394 59.018 -0.092 0.000 1.733 286 C CB -1.317 26.293 27.740 -0.216 0.000 2.010 286 C HN 0.408 nan 8.230 nan 0.000 0.483 287 V N 1.566 121.383 119.914 -0.162 0.000 2.287 287 V HA -0.274 3.847 4.120 0.002 0.000 0.248 287 V C 1.972 178.006 176.094 -0.100 0.000 1.053 287 V CA 2.559 64.758 62.300 -0.169 0.000 1.027 287 V CB -0.880 30.855 31.823 -0.147 0.000 0.646 287 V HN 0.589 nan 8.190 nan 0.000 0.447 288 N N -0.155 118.510 118.700 -0.058 0.000 2.142 288 N HA -0.088 4.653 4.740 0.002 0.000 0.186 288 N C 1.761 177.271 175.510 -0.000 0.000 1.023 288 N CA 1.086 54.122 53.050 -0.022 0.000 0.852 288 N CB -0.249 38.236 38.487 -0.003 0.000 0.998 288 N HN 0.366 nan 8.380 nan 0.000 0.424 289 L N 0.500 121.718 121.223 -0.008 0.000 2.083 289 L HA -0.137 4.205 4.340 0.002 0.000 0.209 289 L C 1.951 178.837 176.870 0.026 0.000 1.083 289 L CA 0.839 55.681 54.840 0.004 0.000 0.752 289 L CB -0.391 41.656 42.059 -0.021 0.000 0.899 289 L HN 0.251 nan 8.230 nan 0.000 0.433 290 L N -0.410 120.818 121.223 0.008 0.000 2.083 290 L HA -0.186 4.156 4.340 0.002 0.000 0.209 290 L C 2.734 179.719 176.870 0.191 0.000 1.083 290 L CA 1.806 56.688 54.840 0.072 0.000 0.752 290 L CB -0.934 41.116 42.059 -0.016 0.000 0.899 290 L HN 0.469 nan 8.230 nan 0.000 0.433 291 T N -2.748 111.885 114.554 0.131 0.000 3.072 291 T HA -0.060 4.291 4.350 0.002 0.000 0.266 291 T C 1.514 176.371 174.700 0.262 0.000 1.127 291 T CA 0.670 62.849 62.100 0.132 0.000 1.107 291 T CB -0.198 68.652 68.868 -0.030 0.000 0.910 291 T HN 0.290 nan 8.240 nan 0.000 0.513 292 L N 0.717 122.053 121.223 0.189 0.000 2.640 292 L HA 0.354 4.695 4.340 0.002 0.000 0.230 292 L C 1.148 178.129 176.870 0.186 0.000 1.123 292 L CA -0.307 54.651 54.840 0.196 0.000 0.900 292 L CB 0.225 42.364 42.059 0.133 0.000 1.146 292 L HN 0.178 nan 8.230 nan 0.000 0.484 293 S N -0.433 115.382 115.700 0.190 0.000 2.489 293 S HA 0.135 4.607 4.470 0.002 0.000 0.291 293 S C 1.302 176.034 174.600 0.221 0.000 1.151 293 S CA -0.700 57.620 58.200 0.199 0.000 1.082 293 S CB 0.625 63.912 63.200 0.144 0.000 1.019 293 S HN 0.435 nan 8.310 nan 0.000 0.492 294 H N 4.096 123.279 119.070 0.190 0.000 2.546 294 H HA -0.052 4.505 4.556 0.002 0.000 0.277 294 H C 0.643 176.021 175.328 0.085 0.000 1.004 294 H CA 1.067 57.175 56.048 0.100 0.000 1.231 294 H CB -0.372 29.403 29.762 0.021 0.000 1.382 294 H HN 0.766 nan 8.280 nan 0.000 0.580 295 Y N 2.017 122.055 120.300 -0.436 0.000 2.497 295 Y HA -0.023 4.529 4.550 0.002 0.000 0.292 295 Y C 1.358 177.242 175.900 -0.026 0.000 1.137 295 Y CA 0.807 58.745 58.100 -0.271 0.000 1.285 295 Y CB 0.278 38.602 38.460 -0.228 0.000 0.991 295 Y HN 0.105 nan 8.280 nan 0.000 0.556 296 S N 2.187 118.000 115.700 0.188 0.000 4.087 296 S HA 0.026 4.497 4.470 0.002 0.000 0.213 296 S C 0.378 175.061 174.600 0.138 0.000 1.415 296 S CA -0.658 57.685 58.200 0.239 0.000 0.893 296 S CB -0.776 62.635 63.200 0.351 0.000 1.529 296 S HN 0.337 nan 8.310 nan 0.000 0.457 307 G N 2.297 111.040 108.800 -0.094 0.000 2.213 307 G HA2 -0.287 3.674 3.960 0.002 0.000 0.236 307 G HA3 -0.287 3.674 3.960 0.002 0.000 0.236 307 G C 0.492 175.399 174.900 0.011 0.000 0.991 307 G CA 0.344 45.416 45.100 -0.046 0.000 0.629 307 G HN 0.482 nan 8.290 nan 0.000 0.517 308 L N 0.701 121.948 121.223 0.040 0.000 1.970 308 L HA 0.363 4.704 4.340 0.002 0.000 0.212 308 L C 1.213 178.249 176.870 0.277 0.000 1.071 308 L CA 2.807 57.745 54.840 0.163 0.000 0.751 308 L CB -0.519 41.690 42.059 0.250 0.000 0.889 308 L HN 0.776 nan 8.230 nan 0.000 0.432 309 F N -4.338 115.704 119.950 0.153 0.000 2.629 309 F HA 0.621 5.150 4.527 0.002 0.000 0.316 309 F C 0.530 176.467 175.800 0.228 0.000 1.081 309 F CA -0.877 57.213 58.000 0.149 0.000 0.954 309 F CB 0.987 40.057 39.000 0.116 0.000 1.337 309 F HN -0.258 nan 8.300 nan 0.000 0.474 310 Q N 0.124 120.095 119.800 0.285 0.000 2.353 310 Q HA 0.402 4.743 4.340 0.002 0.000 0.240 310 Q C -0.487 175.671 176.000 0.263 0.000 0.868 310 Q CA 0.430 56.332 55.803 0.166 0.000 0.944 310 Q CB 0.727 29.492 28.738 0.045 0.000 1.104 310 Q HN 0.648 nan 8.270 nan 0.000 0.531 311 R N -0.669 120.019 120.500 0.315 0.000 2.808 311 R HA 0.887 5.229 4.340 0.002 0.000 0.272 311 R C -1.384 175.108 176.300 0.320 0.000 0.995 311 R CA -0.938 55.301 56.100 0.231 0.000 0.917 311 R CB 1.890 32.114 30.300 -0.128 0.000 1.217 311 R HN -0.020 nan 8.270 nan 0.000 0.471 312 A N 1.824 124.819 122.820 0.292 0.000 2.455 312 A HA 0.689 5.011 4.320 0.002 0.000 0.300 312 A C -1.037 176.617 177.584 0.116 0.000 1.040 312 A CA -0.700 51.433 52.037 0.161 0.000 0.697 312 A CB 1.200 20.212 19.000 0.019 0.000 1.265 312 A HN 0.628 nan 8.150 nan 0.000 0.407 313 I N 1.885 122.497 120.570 0.071 0.000 2.439 313 I HA 0.554 4.725 4.170 0.002 0.000 0.285 313 I C 0.237 176.384 176.117 0.049 0.000 1.021 313 I CA -0.460 60.816 61.300 -0.040 0.000 1.091 313 I CB 2.024 39.967 38.000 -0.094 0.000 1.242 313 I HN 0.730 nan 8.210 nan 0.000 0.439 314 A N 6.371 129.192 122.820 0.001 0.000 2.293 314 A HA 0.578 4.899 4.320 0.002 0.000 0.312 314 A C -0.539 177.096 177.584 0.085 0.000 1.309 314 A CA -0.514 51.541 52.037 0.030 0.000 0.839 314 A CB 0.494 19.483 19.000 -0.018 0.000 1.155 314 A HN 0.721 nan 8.150 nan 0.000 0.501 315 Q N 1.652 121.563 119.800 0.185 0.000 2.322 315 Q HA 0.448 4.790 4.340 0.002 0.000 0.256 315 Q C 0.061 176.190 176.000 0.214 0.000 0.960 315 Q CA -0.373 55.591 55.803 0.268 0.000 0.934 315 Q CB 1.017 29.977 28.738 0.369 0.000 1.200 315 Q HN 0.813 nan 8.270 nan 0.000 0.435 316 S N 1.235 117.051 115.700 0.192 0.000 3.631 316 S HA -0.162 4.310 4.470 0.002 0.000 0.366 316 S C -0.005 174.913 174.600 0.530 0.000 0.993 316 S CA 0.540 58.954 58.200 0.358 0.000 1.167 316 S CB -1.178 62.204 63.200 0.302 0.000 0.909 316 S HN 0.961 nan 8.310 nan 0.000 0.478 317 G N -0.050 108.935 108.800 0.308 0.000 2.717 317 G HA2 0.604 4.566 3.960 0.002 0.000 0.300 317 G HA3 0.604 4.566 3.960 0.002 0.000 0.300 317 G C -0.762 174.197 174.900 0.098 0.000 1.424 317 G CA 0.186 45.412 45.100 0.210 0.000 1.033 317 G HN 0.786 nan 8.290 nan 0.000 0.577 318 T N -1.478 113.113 114.554 0.061 0.000 2.804 318 T HA 0.730 5.081 4.350 0.002 0.000 0.290 318 T C 0.865 175.581 174.700 0.026 0.000 1.099 318 T CA 0.209 62.326 62.100 0.028 0.000 1.011 318 T CB 1.800 70.674 68.868 0.011 0.000 1.291 318 T HN 1.558 nan 8.240 nan 0.000 0.523 319 A N -0.120 122.712 122.820 0.019 0.000 2.308 319 A HA 0.475 4.796 4.320 0.002 0.000 0.217 319 A C 1.550 179.145 177.584 0.018 0.000 1.216 319 A CA -0.192 51.861 52.037 0.026 0.000 0.864 319 A CB -0.721 18.291 19.000 0.021 0.000 0.902 319 A HN 0.734 nan 8.150 nan 0.000 0.499 320 L N 0.254 121.469 121.223 -0.014 0.000 2.664 320 L HA 0.117 4.458 4.340 0.002 0.000 0.233 320 L C 1.032 177.821 176.870 -0.134 0.000 1.113 320 L CA 0.148 54.961 54.840 -0.044 0.000 0.896 320 L CB 0.006 42.038 42.059 -0.044 0.000 1.163 320 L HN 0.417 nan 8.230 nan 0.000 0.497 321 S N -0.628 114.960 115.700 -0.186 0.000 2.614 321 S HA 0.059 4.530 4.470 0.002 0.000 0.265 321 S C 1.447 175.815 174.600 -0.387 0.000 1.303 321 S CA -0.062 57.890 58.200 -0.413 0.000 1.000 321 S CB 1.387 64.251 63.200 -0.560 0.000 0.935 321 S HN 0.286 nan 8.310 nan 0.000 0.551 322 S N -0.079 115.238 115.700 -0.639 0.000 2.419 322 S HA -0.127 4.344 4.470 0.002 0.000 0.235 322 S C 0.983 175.401 174.600 -0.304 0.000 1.019 322 S CA 0.918 58.792 58.200 -0.544 0.000 0.982 322 S CB -0.829 61.865 63.200 -0.843 0.000 0.789 322 S HN 1.017 nan 8.310 nan 0.000 0.490 323 W N 0.501 121.669 121.300 -0.220 0.000 3.102 323 W HA 0.849 5.510 4.660 0.002 0.000 0.401 323 W C 1.334 177.848 176.519 -0.009 0.000 1.070 323 W CA -1.309 55.968 57.345 -0.113 0.000 1.921 323 W CB -0.764 28.609 29.460 -0.145 0.000 1.118 323 W HN 0.231 nan 8.180 nan 0.000 0.647 324 A N 0.286 123.286 122.820 0.299 0.000 2.030 324 A HA 0.376 4.698 4.320 0.002 0.000 0.215 324 A C 0.498 178.159 177.584 0.129 0.000 1.164 324 A CA 0.951 53.149 52.037 0.268 0.000 0.697 324 A CB -0.066 19.020 19.000 0.144 0.000 0.827 324 A HN 0.038 nan 8.150 nan 0.000 0.457 325 V N -0.416 119.529 119.914 0.051 0.000 2.789 325 V HA 0.463 4.584 4.120 0.002 0.000 0.311 325 V C -0.213 175.792 176.094 -0.149 0.000 1.073 325 V CA -0.612 61.576 62.300 -0.187 0.000 0.921 325 V CB 1.896 33.473 31.823 -0.409 0.000 1.009 325 V HN 0.208 nan 8.190 nan 0.000 0.426 326 S N 2.632 118.178 115.700 -0.256 0.000 2.411 326 S HA 0.438 4.910 4.470 0.002 0.000 0.294 326 S C 0.272 174.764 174.600 -0.180 0.000 1.115 326 S CA -0.313 57.817 58.200 -0.117 0.000 1.071 326 S CB -0.074 63.046 63.200 -0.132 0.000 0.967 326 S HN 0.489 nan 8.310 nan 0.000 0.488 327 F N 2.722 122.679 119.950 0.012 0.000 2.754 327 F HA 0.265 4.794 4.527 0.002 0.000 0.297 327 F C 1.726 177.525 175.800 -0.002 0.000 1.122 327 F CA 0.119 58.118 58.000 -0.002 0.000 1.400 327 F CB 0.323 39.313 39.000 -0.016 0.000 1.117 327 F HN 0.560 nan 8.300 nan 0.000 0.587 328 Q N 0.869 120.776 119.800 0.177 0.000 2.462 328 Q HA 0.141 4.483 4.340 0.002 0.000 0.395 328 Q C -1.765 174.280 176.000 0.077 0.000 0.911 328 Q CA -1.437 54.415 55.803 0.081 0.000 1.112 328 Q CB 0.576 29.325 28.738 0.018 0.000 1.350 328 Q HN 0.107 nan 8.270 nan 0.000 0.407 329 P HA -0.250 nan 4.420 nan 0.000 0.215 329 P C 1.137 178.463 177.300 0.044 0.000 1.153 329 P CA 1.585 64.725 63.100 0.067 0.000 0.853 329 P CB 0.359 32.081 31.700 0.036 0.000 0.788 330 A N 0.918 123.740 122.820 0.003 0.000 1.908 330 A HA -0.223 4.099 4.320 0.002 0.000 0.218 330 A C 2.463 180.011 177.584 -0.059 0.000 1.181 330 A CA 2.323 54.352 52.037 -0.013 0.000 0.627 330 A CB -1.417 17.570 19.000 -0.022 0.000 0.818 330 A HN 0.206 nan 8.150 nan 0.000 0.445 331 K N -1.617 118.688 120.400 -0.157 0.000 2.032 331 K HA -0.218 4.103 4.320 0.002 0.000 0.209 331 K C 1.789 178.182 176.600 -0.345 0.000 1.048 331 K CA 2.021 58.127 56.287 -0.302 0.000 0.927 331 K CB -0.370 31.826 32.500 -0.507 0.000 0.712 331 K HN 0.521 nan 8.250 nan 0.000 0.441 332 Y N 0.223 120.470 120.300 -0.089 0.000 2.314 332 Y HA 0.019 4.571 4.550 0.002 0.000 0.293 332 Y C 2.338 178.264 175.900 0.043 0.000 1.129 332 Y CA 0.778 58.793 58.100 -0.142 0.000 1.201 332 Y CB -0.493 37.672 38.460 -0.492 0.000 0.999 332 Y HN 0.197 nan 8.280 nan 0.000 0.541 333 A N 0.433 123.373 122.820 0.200 0.000 1.902 333 A HA -0.196 4.126 4.320 0.002 0.000 0.217 333 A C 2.284 179.959 177.584 0.151 0.000 1.181 333 A CA 1.656 53.840 52.037 0.246 0.000 0.623 333 A CB -0.482 18.599 19.000 0.135 0.000 0.818 333 A HN 0.382 nan 8.150 nan 0.000 0.443 334 R N -0.778 119.765 120.500 0.072 0.000 2.115 334 R HA 0.087 4.428 4.340 0.002 0.000 0.226 334 R C 1.942 178.280 176.300 0.062 0.000 1.100 334 R CA 1.170 57.297 56.100 0.045 0.000 0.980 334 R CB -0.358 29.944 30.300 0.002 0.000 0.875 334 R HN 0.565 nan 8.270 nan 0.000 0.445 335 I N 0.887 121.501 120.570 0.075 0.000 2.252 335 I HA -0.273 3.899 4.170 0.002 0.000 0.245 335 I C 2.430 178.636 176.117 0.149 0.000 1.102 335 I CA 0.841 62.200 61.300 0.098 0.000 1.385 335 I CB -0.233 37.838 38.000 0.119 0.000 1.064 335 I HN 0.220 nan 8.210 nan 0.000 0.414 336 L N 1.300 122.659 121.223 0.226 0.000 2.017 336 L HA -0.188 4.153 4.340 0.002 0.000 0.208 336 L C 2.696 179.650 176.870 0.140 0.000 1.073 336 L CA 2.415 57.394 54.840 0.231 0.000 0.745 336 L CB -1.020 41.242 42.059 0.339 0.000 0.894 336 L HN 0.226 nan 8.230 nan 0.000 0.432 337 A N -0.653 122.237 122.820 0.117 0.000 1.908 337 A HA -0.214 4.107 4.320 0.002 0.000 0.218 337 A C 2.203 179.825 177.584 0.064 0.000 1.181 337 A CA 2.339 54.422 52.037 0.077 0.000 0.627 337 A CB -1.071 17.963 19.000 0.057 0.000 0.818 337 A HN 0.527 nan 8.150 nan 0.000 0.445 338 T N -0.017 114.575 114.554 0.063 0.000 2.788 338 T HA -0.135 4.216 4.350 0.002 0.000 0.268 338 T C 1.849 176.580 174.700 0.053 0.000 1.044 338 T CA 1.785 63.915 62.100 0.050 0.000 1.139 338 T CB -0.205 68.690 68.868 0.045 0.000 0.867 338 T HN 0.570 nan 8.240 nan 0.000 0.454 339 K N 0.948 121.389 120.400 0.068 0.000 2.283 339 K HA 0.003 4.324 4.320 0.002 0.000 0.202 339 K C 1.986 178.619 176.600 0.055 0.000 1.048 339 K CA 0.971 57.297 56.287 0.065 0.000 0.948 339 K CB 0.006 32.556 32.500 0.084 0.000 0.742 339 K HN 0.390 nan 8.250 nan 0.000 0.458 340 V N -3.669 116.279 119.914 0.056 0.000 3.483 340 V HA 0.401 4.522 4.120 0.002 0.000 0.301 340 V C 0.746 176.863 176.094 0.038 0.000 1.389 340 V CA 0.167 62.495 62.300 0.046 0.000 1.101 340 V CB -0.002 31.853 31.823 0.053 0.000 0.971 340 V HN 0.308 nan 8.190 nan 0.000 0.434 341 G N -0.325 108.497 108.800 0.037 0.000 2.160 341 G HA2 -0.247 3.715 3.960 0.002 0.000 0.244 341 G HA3 -0.247 3.715 3.960 0.002 0.000 0.244 341 G C 0.278 175.196 174.900 0.030 0.000 1.022 341 G CA 0.218 45.336 45.100 0.030 0.000 0.741 341 G HN 0.666 nan 8.290 nan 0.000 0.508 342 c N -0.328 118.294 118.600 0.036 0.000 3.243 342 c HA 0.340 4.911 4.570 0.002 0.000 0.286 342 c C 1.155 175.264 174.090 0.031 0.000 1.373 342 c CA -0.549 55.801 56.329 0.035 0.000 1.749 342 c CB -0.808 41.729 42.510 0.045 0.000 2.313 342 c HN 0.620 nan 8.230 nan 0.000 0.644 343 N N 1.985 120.702 118.700 0.030 0.000 2.671 343 N HA 0.237 4.978 4.740 0.002 0.000 0.274 343 N C -0.002 175.519 175.510 0.018 0.000 1.188 343 N CA 0.218 53.283 53.050 0.025 0.000 1.065 343 N CB 0.298 38.800 38.487 0.025 0.000 1.415 343 N HN 0.434 nan 8.380 nan 0.000 0.511 344 V N 0.023 119.947 119.914 0.016 0.000 3.096 344 V HA 0.478 4.600 4.120 0.002 0.000 0.319 344 V C 1.471 177.570 176.094 0.009 0.000 1.082 344 V CA -0.661 61.646 62.300 0.012 0.000 1.022 344 V CB 1.122 32.953 31.823 0.013 0.000 1.103 344 V HN 0.398 nan 8.190 nan 0.000 0.455 345 S N -0.010 115.695 115.700 0.008 0.000 2.348 345 S HA -0.179 4.293 4.470 0.002 0.000 0.221 345 S C 1.017 175.620 174.600 0.005 0.000 1.033 345 S CA 1.499 59.702 58.200 0.005 0.000 1.010 345 S CB -0.577 62.626 63.200 0.005 0.000 0.891 345 S HN 1.043 nan 8.310 nan 0.000 0.442 346 D N 0.943 121.347 120.400 0.007 0.000 2.371 346 D HA 0.029 4.670 4.640 0.002 0.000 0.256 346 D C 1.353 177.657 176.300 0.007 0.000 1.193 346 D CA 0.663 54.667 54.000 0.007 0.000 0.881 346 D CB 1.515 42.321 40.800 0.009 0.000 1.143 346 D HN 0.523 nan 8.370 nan 0.000 0.473 347 T N 0.683 115.240 114.554 0.005 0.000 2.833 347 T HA -0.141 4.211 4.350 0.002 0.000 0.269 347 T C 1.984 176.686 174.700 0.003 0.000 1.054 347 T CA 0.802 62.903 62.100 0.002 0.000 1.135 347 T CB -0.209 68.660 68.868 0.001 0.000 0.869 347 T HN 0.266 nan 8.240 nan 0.000 0.466 348 V N 1.848 121.768 119.914 0.010 0.000 2.358 348 V HA -0.116 4.006 4.120 0.002 0.000 0.246 348 V C 2.761 178.865 176.094 0.017 0.000 1.047 348 V CA 1.882 64.191 62.300 0.015 0.000 1.035 348 V CB -0.642 31.192 31.823 0.018 0.000 0.658 348 V HN 0.564 nan 8.190 nan 0.000 0.452 349 E N -0.136 120.073 120.200 0.015 0.000 2.150 349 E HA -0.188 4.163 4.350 0.002 0.000 0.193 349 E C 2.177 178.788 176.600 0.019 0.000 0.985 349 E CA 1.080 57.490 56.400 0.017 0.000 0.814 349 E CB -0.117 29.592 29.700 0.015 0.000 0.752 349 E HN 0.551 nan 8.360 nan 0.000 0.466 350 L N 0.670 121.901 121.223 0.013 0.000 2.017 350 L HA -0.172 4.169 4.340 0.002 0.000 0.208 350 L C 2.259 179.136 176.870 0.011 0.000 1.073 350 L CA 1.017 55.864 54.840 0.012 0.000 0.745 350 L CB -0.046 42.015 42.059 0.004 0.000 0.894 350 L HN -0.022 nan 8.230 nan 0.000 0.432 351 V N 0.184 120.097 119.914 -0.003 0.000 2.358 351 V HA -0.248 3.873 4.120 0.002 0.000 0.246 351 V C 2.396 178.538 176.094 0.079 0.000 1.047 351 V CA 2.023 64.320 62.300 -0.006 0.000 1.035 351 V CB -0.615 31.191 31.823 -0.029 0.000 0.658 351 V HN 0.500 nan 8.190 nan 0.000 0.452 352 E N -0.894 119.341 120.200 0.058 0.000 2.110 352 E HA -0.266 4.086 4.350 0.002 0.000 0.193 352 E C 2.269 178.906 176.600 0.062 0.000 0.988 352 E CA 1.605 58.041 56.400 0.060 0.000 0.804 352 E CB -0.369 29.352 29.700 0.035 0.000 0.745 352 E HN 0.676 nan 8.360 nan 0.000 0.458 353 c N 0.780 119.413 118.600 0.056 0.000 2.446 353 c HA -0.057 4.514 4.570 0.002 0.000 0.277 353 c C 2.521 176.658 174.090 0.079 0.000 1.275 353 c CA 0.414 56.774 56.329 0.053 0.000 1.727 353 c CB -0.950 41.585 42.510 0.041 0.000 2.010 353 c HN 0.370 nan 8.230 nan 0.000 0.486 354 L N 0.338 121.630 121.223 0.115 0.000 2.131 354 L HA -0.170 4.172 4.340 0.002 0.000 0.210 354 L C 2.736 179.741 176.870 0.226 0.000 1.092 354 L CA 1.497 56.450 54.840 0.189 0.000 0.759 354 L CB -0.764 41.439 42.059 0.241 0.000 0.903 354 L HN 0.478 nan 8.230 nan 0.000 0.435 355 Q N -0.397 119.527 119.800 0.207 0.000 2.436 355 Q HA -0.113 4.228 4.340 0.002 0.000 0.209 355 Q C 1.744 177.760 176.000 0.026 0.000 0.965 355 Q CA 0.630 56.488 55.803 0.093 0.000 0.910 355 Q CB 0.198 28.985 28.738 0.082 0.000 0.980 355 Q HN 0.305 nan 8.270 nan 0.000 0.491 356 K N 0.142 120.566 120.400 0.041 0.000 2.356 356 K HA 0.080 4.401 4.320 0.002 0.000 0.195 356 K C 0.277 176.884 176.600 0.013 0.000 1.037 356 K CA 0.321 56.619 56.287 0.018 0.000 1.014 356 K CB 0.442 32.953 32.500 0.020 0.000 0.815 356 K HN 0.001 nan 8.250 nan 0.000 0.507 357 K N 1.829 122.246 120.400 0.027 0.000 2.326 357 K HA 0.193 4.515 4.320 0.002 0.000 0.275 357 K C -2.432 174.166 176.600 -0.004 0.000 1.018 357 K CA -1.991 54.306 56.287 0.016 0.000 0.962 357 K CB -0.044 32.480 32.500 0.040 0.000 0.953 357 K HN -0.121 nan 8.250 nan 0.000 0.475 358 P HA -0.003 nan 4.420 nan 0.000 0.271 358 P C 0.454 177.696 177.300 -0.095 0.000 1.216 358 P CA -0.088 62.950 63.100 -0.103 0.000 0.771 358 P CB 0.148 31.755 31.700 -0.156 0.000 0.864 359 Y N 3.337 123.610 120.300 -0.045 0.000 2.207 359 Y HA -0.247 4.304 4.550 0.002 0.000 0.287 359 Y C 2.083 177.965 175.900 -0.030 0.000 1.156 359 Y CA 1.610 59.678 58.100 -0.053 0.000 1.182 359 Y CB -0.999 37.417 38.460 -0.074 0.000 0.979 359 Y HN 0.128 nan 8.280 nan 0.000 0.521 360 K N 0.980 121.120 120.400 -0.435 0.000 2.074 360 K HA -0.259 4.062 4.320 0.002 0.000 0.209 360 K C 2.085 178.650 176.600 -0.059 0.000 1.048 360 K CA 1.884 58.041 56.287 -0.216 0.000 0.926 360 K CB -0.425 31.865 32.500 -0.349 0.000 0.713 360 K HN 0.504 nan 8.250 nan 0.000 0.444 361 E N 0.150 120.309 120.200 -0.069 0.000 2.110 361 E HA -0.133 4.219 4.350 0.002 0.000 0.193 361 E C 1.743 178.356 176.600 0.023 0.000 0.988 361 E CA 1.497 57.886 56.400 -0.018 0.000 0.804 361 E CB -0.170 29.518 29.700 -0.020 0.000 0.745 361 E HN 0.418 nan 8.360 nan 0.000 0.458 362 L N -0.614 120.634 121.223 0.042 0.000 2.131 362 L HA -0.070 4.271 4.340 0.002 0.000 0.206 362 L C 2.387 179.281 176.870 0.041 0.000 1.087 362 L CA 0.622 55.493 54.840 0.053 0.000 0.767 362 L CB -0.379 41.724 42.059 0.074 0.000 0.917 362 L HN 0.074 nan 8.230 nan 0.000 0.441 363 V N -0.301 119.653 119.914 0.067 0.000 2.358 363 V HA -0.237 3.884 4.120 0.002 0.000 0.246 363 V C 1.756 177.888 176.094 0.064 0.000 1.047 363 V CA 1.675 64.016 62.300 0.069 0.000 1.035 363 V CB -0.474 31.420 31.823 0.118 0.000 0.658 363 V HN 0.412 nan 8.190 nan 0.000 0.452 364 D N -0.777 119.656 120.400 0.056 0.000 2.363 364 D HA -0.007 4.635 4.640 0.002 0.000 0.220 364 D C 1.022 177.357 176.300 0.058 0.000 0.994 364 D CA 0.304 54.334 54.000 0.051 0.000 0.890 364 D CB -0.057 40.763 40.800 0.033 0.000 0.906 364 D HN 0.406 nan 8.370 nan 0.000 0.530 365 Q N 1.072 120.913 119.800 0.068 0.000 2.373 365 Q HA 0.091 4.432 4.340 0.002 0.000 0.255 365 Q C -0.095 175.968 176.000 0.105 0.000 0.980 365 Q CA 0.328 56.182 55.803 0.085 0.000 0.882 365 Q CB 0.758 29.556 28.738 0.100 0.000 1.249 365 Q HN 0.092 nan 8.270 nan 0.000 0.438 366 D N 1.911 122.371 120.400 0.101 0.000 2.428 366 D HA 0.192 4.833 4.640 0.002 0.000 0.221 366 D C -0.704 175.674 176.300 0.130 0.000 1.123 366 D CA -0.138 53.924 54.000 0.104 0.000 0.869 366 D CB 0.959 41.806 40.800 0.077 0.000 1.032 366 D HN 0.064 nan 8.370 nan 0.000 0.506 367 V N 3.326 123.340 119.914 0.167 0.000 2.275 367 V HA 0.109 4.230 4.120 0.002 0.000 0.272 367 V C 0.113 176.258 176.094 0.085 0.000 1.028 367 V CA -0.725 61.687 62.300 0.187 0.000 0.810 367 V CB 1.226 33.250 31.823 0.336 0.000 1.043 367 V HN 0.266 nan 8.190 nan 0.000 0.453 368 Q N 6.830 126.678 119.800 0.080 0.000 2.294 368 Q HA 0.446 4.787 4.340 0.002 0.000 0.257 368 Q C -2.028 173.975 176.000 0.006 0.000 0.955 368 Q CA -1.141 54.680 55.803 0.030 0.000 0.936 368 Q CB 1.497 30.268 28.738 0.055 0.000 1.188 368 Q HN 0.505 nan 8.270 nan 0.000 0.420 369 P HA 0.403 nan 4.420 nan 0.000 0.284 369 P C -1.152 176.168 177.300 0.034 0.000 1.292 369 P CA -0.699 62.302 63.100 -0.165 0.000 0.800 369 P CB 0.784 32.280 31.700 -0.340 0.000 1.188 370 A N 0.737 123.609 122.820 0.085 0.000 2.425 370 A HA 0.153 4.475 4.320 0.002 0.000 0.242 370 A C 0.663 178.315 177.584 0.114 0.000 1.077 370 A CA -0.269 51.813 52.037 0.075 0.000 0.781 370 A CB -0.322 18.657 19.000 -0.035 0.000 1.020 370 A HN 0.436 nan 8.150 nan 0.000 0.494 371 R N 0.268 120.788 120.500 0.033 0.000 2.640 371 R HA 0.115 4.457 4.340 0.002 0.000 0.270 371 R C -0.573 175.702 176.300 -0.041 0.000 1.024 371 R CA 0.788 56.771 56.100 -0.195 0.000 1.085 371 R CB -0.152 29.854 30.300 -0.490 0.000 0.963 371 R HN 0.813 nan 8.270 nan 0.000 0.426 372 Y N -2.182 118.299 120.300 0.300 0.000 4.907 372 Y HA -0.302 4.249 4.550 0.002 0.000 0.246 372 Y C -0.181 175.686 175.900 -0.055 0.000 0.968 372 Y CA 0.982 59.207 58.100 0.209 0.000 1.961 372 Y CB -2.540 35.890 38.460 -0.051 0.000 1.487 372 Y HN 0.746 nan 8.280 nan 0.000 0.575 373 H N -0.644 118.562 119.070 0.226 0.000 2.864 373 H HA 0.846 5.404 4.556 0.002 0.000 0.354 373 H C 0.285 175.676 175.328 0.106 0.000 1.208 373 H CA -0.666 55.480 56.048 0.162 0.000 1.191 373 H CB 1.531 31.341 29.762 0.080 0.000 1.889 373 H HN 0.126 nan 8.280 nan 0.000 0.574 374 I N -1.535 119.141 120.570 0.177 0.000 2.740 374 I HA 0.771 4.943 4.170 0.002 0.000 0.303 374 I C 0.196 176.176 176.117 -0.229 0.000 1.044 374 I CA -1.094 60.206 61.300 -0.000 0.000 1.064 374 I CB 2.483 40.519 38.000 0.059 0.000 1.249 374 I HN 0.625 nan 8.210 nan 0.000 0.433 375 A N 3.751 126.288 122.820 -0.472 0.000 1.884 375 A HA 0.407 4.729 4.320 0.002 0.000 0.212 375 A C 0.440 177.581 177.584 -0.739 0.000 1.265 375 A CA 0.669 52.078 52.037 -1.047 0.000 0.626 375 A CB -0.344 17.853 19.000 -1.338 0.000 0.943 375 A HN 0.604 nan 8.150 nan 0.000 0.466 376 F N -0.270 119.616 119.950 -0.107 0.000 2.404 376 F HA 0.627 5.155 4.527 0.002 0.000 0.354 376 F C 0.771 176.478 175.800 -0.154 0.000 1.122 376 F CA 0.157 58.155 58.000 -0.004 0.000 1.080 376 F CB 1.507 40.578 39.000 0.118 0.000 1.131 376 F HN 0.438 nan 8.300 nan 0.000 0.471 377 G N 2.992 111.679 108.800 -0.189 0.000 2.427 377 G HA2 0.434 4.395 3.960 0.002 0.000 0.306 377 G HA3 0.434 4.395 3.960 0.002 0.000 0.306 377 G C -3.387 171.040 174.900 -0.788 0.000 1.280 377 G CA -1.150 43.327 45.100 -1.039 0.000 0.837 377 G HN 0.174 nan 8.290 nan 0.000 0.482 378 P HA 0.334 nan 4.420 nan 0.000 0.265 378 P C 0.080 177.197 177.300 -0.304 0.000 1.187 378 P CA 0.041 62.889 63.100 -0.420 0.000 0.766 378 P CB 1.031 32.466 31.700 -0.442 0.000 0.820 379 V N 0.821 120.617 119.914 -0.197 0.000 3.001 379 V HA 0.530 4.651 4.120 0.002 0.000 0.314 379 V C -0.222 175.753 176.094 -0.200 0.000 1.099 379 V CA -1.088 61.081 62.300 -0.219 0.000 0.989 379 V CB 2.045 33.788 31.823 -0.132 0.000 1.040 379 V HN 0.238 nan 8.190 nan 0.000 0.434 380 I N 3.508 123.943 120.570 -0.224 0.000 2.260 380 I HA 0.239 4.410 4.170 0.002 0.000 0.297 380 I C 0.820 176.890 176.117 -0.079 0.000 1.143 380 I CA -0.056 61.158 61.300 -0.143 0.000 1.271 380 I CB 0.438 38.351 38.000 -0.144 0.000 1.461 380 I HN 0.910 nan 8.210 nan 0.000 0.530 381 D N 4.260 124.626 120.400 -0.057 0.000 2.350 381 D HA 0.009 4.651 4.640 0.002 0.000 0.213 381 D C 1.367 177.672 176.300 0.008 0.000 1.031 381 D CA 0.743 54.725 54.000 -0.030 0.000 0.861 381 D CB 0.639 41.412 40.800 -0.045 0.000 0.926 381 D HN 0.665 nan 8.370 nan 0.000 0.520 382 G N 1.128 109.940 108.800 0.021 0.000 2.179 382 G HA2 -0.331 3.630 3.960 0.002 0.000 0.260 382 G HA3 -0.331 3.630 3.960 0.002 0.000 0.260 382 G C 0.463 175.412 174.900 0.082 0.000 0.977 382 G CA 0.777 45.902 45.100 0.041 0.000 0.641 382 G HN 0.555 nan 8.290 nan 0.000 0.533 383 D N -1.546 118.929 120.400 0.124 0.000 3.163 383 D HA 0.223 4.865 4.640 0.002 0.000 0.228 383 D C 2.362 178.895 176.300 0.389 0.000 1.521 383 D CA 1.065 55.224 54.000 0.265 0.000 1.334 383 D CB -0.301 40.650 40.800 0.251 0.000 1.126 383 D HN 0.204 nan 8.370 nan 0.000 0.304 384 V N 1.071 121.086 119.914 0.169 0.000 2.261 384 V HA -0.013 4.108 4.120 0.002 0.000 0.246 384 V C 0.826 176.970 176.094 0.084 0.000 1.047 384 V CA 0.971 63.269 62.300 -0.003 0.000 1.015 384 V CB -0.201 31.466 31.823 -0.261 0.000 0.642 384 V HN 0.348 nan 8.190 nan 0.000 0.446 385 I N 2.036 122.631 120.570 0.042 0.000 2.428 385 I HA 0.256 4.428 4.170 0.002 0.000 0.279 385 I C -1.406 174.742 176.117 0.053 0.000 1.040 385 I CA -2.462 58.860 61.300 0.036 0.000 1.171 385 I CB 1.083 39.062 38.000 -0.035 0.000 1.312 385 I HN 0.160 nan 8.210 nan 0.000 0.470 386 P HA -0.101 nan 4.420 nan 0.000 0.219 386 P C 0.265 177.590 177.300 0.042 0.000 1.146 386 P CA 1.385 64.530 63.100 0.075 0.000 0.808 386 P CB 1.126 32.877 31.700 0.085 0.000 0.779 387 D N -2.058 118.363 120.400 0.036 0.000 2.779 387 D HA 0.075 4.717 4.640 0.002 0.000 0.331 387 D C -1.327 174.995 176.300 0.038 0.000 1.331 387 D CA -0.599 53.422 54.000 0.035 0.000 0.866 387 D CB 0.755 41.578 40.800 0.038 0.000 1.409 387 D HN -0.265 nan 8.370 nan 0.000 0.486 388 D N 0.534 120.976 120.400 0.070 0.000 2.493 388 D HA 0.045 4.686 4.640 0.002 0.000 0.240 388 D C -1.606 174.745 176.300 0.086 0.000 1.142 388 D CA -0.894 53.175 54.000 0.115 0.000 0.872 388 D CB 1.477 42.383 40.800 0.176 0.000 1.173 388 D HN -0.002 nan 8.370 nan 0.000 0.467 389 P HA -0.179 nan 4.420 nan 0.000 0.217 389 P C 1.150 178.494 177.300 0.073 0.000 1.148 389 P CA 1.245 64.384 63.100 0.065 0.000 0.828 389 P CB 0.270 32.000 31.700 0.049 0.000 0.783 390 Q N -0.183 119.665 119.800 0.081 0.000 2.084 390 Q HA -0.140 4.202 4.340 0.002 0.000 0.202 390 Q C 1.948 177.992 176.000 0.073 0.000 0.978 390 Q CA 1.648 57.493 55.803 0.069 0.000 0.844 390 Q CB -1.072 27.700 28.738 0.056 0.000 0.898 390 Q HN 0.203 nan 8.270 nan 0.000 0.426 391 I N -0.314 120.298 120.570 0.070 0.000 2.252 391 I HA -0.260 3.912 4.170 0.002 0.000 0.245 391 I C 2.013 178.161 176.117 0.052 0.000 1.102 391 I CA 0.836 62.172 61.300 0.060 0.000 1.385 391 I CB -0.286 37.746 38.000 0.053 0.000 1.064 391 I HN 0.217 nan 8.210 nan 0.000 0.414 392 L N -0.396 120.861 121.223 0.056 0.000 2.046 392 L HA -0.224 4.118 4.340 0.002 0.000 0.208 392 L C 2.697 179.611 176.870 0.073 0.000 1.077 392 L CA 1.062 55.932 54.840 0.051 0.000 0.747 392 L CB -0.496 41.609 42.059 0.077 0.000 0.896 392 L HN 0.289 nan 8.230 nan 0.000 0.432 393 M N -0.673 118.998 119.600 0.118 0.000 2.099 393 M HA -0.135 4.346 4.480 0.002 0.000 0.262 393 M C 2.283 178.698 176.300 0.192 0.000 1.067 393 M CA 1.521 56.933 55.300 0.187 0.000 1.124 393 M CB -0.975 31.693 32.600 0.113 0.000 1.353 393 M HN 0.170 nan 8.290 nan 0.000 0.410 394 E N 0.438 120.730 120.200 0.153 0.000 2.160 394 E HA -0.184 4.167 4.350 0.002 0.000 0.195 394 E C 1.651 178.381 176.600 0.216 0.000 0.991 394 E CA 1.072 57.593 56.400 0.201 0.000 0.810 394 E CB -0.291 29.489 29.700 0.134 0.000 0.742 394 E HN 0.645 nan 8.360 nan 0.000 0.466 395 Q N -0.635 119.186 119.800 0.035 0.000 2.280 395 Q HA 0.186 4.527 4.340 0.002 0.000 0.202 395 Q C 0.576 176.253 176.000 -0.537 0.000 0.903 395 Q CA 0.300 56.060 55.803 -0.072 0.000 0.948 395 Q CB 0.646 29.352 28.738 -0.052 0.000 1.058 395 Q HN 0.308 nan 8.270 nan 0.000 0.493 396 G N 1.922 110.073 108.800 -1.082 0.000 2.283 396 G HA2 -0.249 3.712 3.960 0.002 0.000 0.280 396 G HA3 -0.249 3.712 3.960 0.002 0.000 0.280 396 G C -0.140 173.894 174.900 -1.444 0.000 1.029 396 G CA 0.021 43.798 45.100 -2.205 0.000 0.840 396 G HN 0.296 nan 8.290 nan 0.000 0.505 397 E N -0.152 119.635 120.200 -0.689 0.000 2.148 397 E HA 0.406 4.758 4.350 0.002 0.000 0.308 397 E C 0.310 176.845 176.600 -0.108 0.000 1.278 397 E CA 0.305 56.505 56.400 -0.334 0.000 1.368 397 E CB -0.634 28.998 29.700 -0.113 0.000 1.229 397 E HN 0.729 nan 8.360 nan 0.000 0.494 398 F N -2.059 117.826 119.950 -0.109 0.000 2.678 398 F HA 0.426 4.955 4.527 0.002 0.000 0.308 398 F C -0.623 175.185 175.800 0.013 0.000 1.118 398 F CA -1.389 56.626 58.000 0.024 0.000 0.959 398 F CB 0.724 39.775 39.000 0.085 0.000 1.305 398 F HN -0.210 nan 8.300 nan 0.000 0.443 399 L N 1.899 123.273 121.223 0.252 0.000 2.472 399 L HA 0.284 4.626 4.340 0.002 0.000 0.260 399 L C 0.148 177.034 176.870 0.026 0.000 1.209 399 L CA -0.629 54.167 54.840 -0.074 0.000 0.817 399 L CB 0.318 42.130 42.059 -0.411 0.000 1.106 399 L HN 0.604 nan 8.230 nan 0.000 0.479 400 N N 1.207 119.855 118.700 -0.088 0.000 2.719 400 N HA 0.190 4.931 4.740 0.002 0.000 0.243 400 N C -0.822 174.666 175.510 -0.038 0.000 1.104 400 N CA -0.021 53.085 53.050 0.093 0.000 0.981 400 N CB 0.172 38.721 38.487 0.105 0.000 1.290 400 N HN 0.302 nan 8.380 nan 0.000 0.513 401 Y N -0.120 120.260 120.300 0.134 0.000 2.295 401 Y HA 0.164 4.715 4.550 0.002 0.000 0.331 401 Y C 1.120 177.062 175.900 0.070 0.000 1.311 401 Y CA -0.466 57.663 58.100 0.049 0.000 1.430 401 Y CB 0.732 39.212 38.460 0.035 0.000 1.339 401 Y HN 0.222 nan 8.280 nan 0.000 0.552 402 D N 1.600 122.138 120.400 0.230 0.000 2.308 402 D HA 0.282 4.923 4.640 0.002 0.000 0.251 402 D C -0.532 175.999 176.300 0.385 0.000 1.127 402 D CA 0.263 54.398 54.000 0.225 0.000 0.876 402 D CB 1.067 41.851 40.800 -0.027 0.000 1.176 402 D HN 0.202 nan 8.370 nan 0.000 0.446 403 I N 2.151 122.921 120.570 0.334 0.000 2.545 403 I HA 0.373 4.545 4.170 0.002 0.000 0.292 403 I C -0.087 175.991 176.117 -0.064 0.000 1.040 403 I CA -0.591 60.767 61.300 0.098 0.000 1.068 403 I CB 1.850 39.691 38.000 -0.267 0.000 1.251 403 I HN 0.250 nan 8.210 nan 0.000 0.424 404 M N 8.248 127.650 119.600 -0.330 0.000 2.327 404 M HA 0.712 5.193 4.480 0.002 0.000 0.298 404 M C -1.953 174.167 176.300 -0.301 0.000 1.065 404 M CA -0.558 54.422 55.300 -0.532 0.000 0.916 404 M CB 2.332 34.192 32.600 -1.234 0.000 1.630 404 M HN 0.581 nan 8.290 nan 0.000 0.442 405 L N 1.916 122.992 121.223 -0.245 0.000 2.469 405 L HA 1.145 5.486 4.340 0.002 0.000 0.256 405 L C -0.886 175.436 176.870 -0.914 0.000 1.006 405 L CA -0.704 53.931 54.840 -0.342 0.000 0.832 405 L CB 2.004 43.901 42.059 -0.271 0.000 1.421 405 L HN 0.784 nan 8.230 nan 0.000 0.410 406 G N 0.130 108.232 108.800 -1.164 0.000 2.488 406 G HA2 0.655 4.616 3.960 0.002 0.000 0.301 406 G HA3 0.655 4.616 3.960 0.002 0.000 0.301 406 G C -1.488 172.837 174.900 -0.958 0.000 1.339 406 G CA -0.034 43.871 45.100 -1.993 0.000 0.803 406 G HN 1.338 nan 8.290 nan 0.000 0.482 407 V N -2.627 116.886 119.914 -0.668 0.000 3.181 407 V HA 0.828 4.949 4.120 0.002 0.000 0.308 407 V C -1.228 174.884 176.094 0.029 0.000 1.214 407 V CA -1.495 60.717 62.300 -0.147 0.000 1.053 407 V CB 1.948 33.788 31.823 0.029 0.000 1.069 407 V HN 0.662 nan 8.190 nan 0.000 0.441 408 N N 1.016 119.740 118.700 0.040 0.000 2.466 408 N HA 0.368 5.109 4.740 0.002 0.000 0.294 408 N C 0.673 176.175 175.510 -0.014 0.000 1.129 408 N CA -0.287 52.812 53.050 0.082 0.000 0.931 408 N CB 1.801 40.300 38.487 0.019 0.000 1.193 408 N HN 0.989 nan 8.380 nan 0.000 0.500 409 Q N 1.207 120.881 119.800 -0.209 0.000 2.096 409 Q HA -0.125 4.217 4.340 0.002 0.000 0.208 409 Q C 0.302 176.210 176.000 -0.154 0.000 0.993 409 Q CA 1.916 57.441 55.803 -0.464 0.000 0.862 409 Q CB -0.187 27.852 28.738 -1.164 0.000 0.915 409 Q HN 0.770 nan 8.270 nan 0.000 0.416 410 G N -0.131 108.583 108.800 -0.144 0.000 4.912 410 G HA2 0.124 4.086 3.960 0.002 0.000 0.307 410 G HA3 0.124 4.086 3.960 0.002 0.000 0.307 410 G C 0.128 174.981 174.900 -0.077 0.000 1.381 410 G CA -0.403 44.666 45.100 -0.052 0.000 1.057 410 G HN 0.210 nan 8.290 nan 0.000 0.593 411 E N 1.035 121.125 120.200 -0.183 0.000 2.086 411 E HA -0.167 4.185 4.350 0.002 0.000 0.205 411 E C 2.273 178.695 176.600 -0.296 0.000 1.027 411 E CA 1.536 57.650 56.400 -0.477 0.000 0.830 411 E CB -0.187 28.824 29.700 -1.147 0.000 0.751 411 E HN 0.409 nan 8.360 nan 0.000 0.456 412 G N 1.455 110.280 108.800 0.042 0.000 3.262 412 G HA2 0.018 3.979 3.960 0.002 0.000 0.222 412 G HA3 0.018 3.979 3.960 0.002 0.000 0.222 412 G C 1.283 176.366 174.900 0.305 0.000 1.269 412 G CA -0.079 45.278 45.100 0.429 0.000 1.032 412 G HN 0.091 nan 8.290 nan 0.000 0.502 413 L N 0.405 121.738 121.223 0.184 0.000 1.997 413 L HA -0.144 4.197 4.340 0.002 0.000 0.216 413 L C 2.440 179.419 176.870 0.181 0.000 1.074 413 L CA 1.920 56.867 54.840 0.179 0.000 0.763 413 L CB -0.147 41.957 42.059 0.075 0.000 0.890 413 L HN 0.040 nan 8.230 nan 0.000 0.434 414 K N -0.901 119.594 120.400 0.158 0.000 2.281 414 K HA -0.195 4.127 4.320 0.002 0.000 0.203 414 K C 2.072 178.729 176.600 0.094 0.000 1.046 414 K CA 1.353 57.715 56.287 0.124 0.000 0.938 414 K CB -0.771 31.806 32.500 0.128 0.000 0.737 414 K HN 0.437 nan 8.250 nan 0.000 0.458 415 F N 1.105 120.977 119.950 -0.131 0.000 2.234 415 F HA -0.167 4.361 4.527 0.002 0.000 0.299 415 F C 1.769 177.461 175.800 -0.180 0.000 1.087 415 F CA 1.017 58.791 58.000 -0.377 0.000 1.340 415 F CB 0.206 38.620 39.000 -0.976 0.000 1.031 415 F HN -0.139 nan 8.300 nan 0.000 0.500 416 V N -3.387 116.466 119.914 -0.102 0.000 3.635 416 V HA 0.150 4.272 4.120 0.002 0.000 0.266 416 V C 1.852 177.962 176.094 0.026 0.000 1.316 416 V CA 0.807 63.025 62.300 -0.136 0.000 1.060 416 V CB -0.397 31.416 31.823 -0.016 0.000 0.820 416 V HN 0.295 nan 8.190 nan 0.000 0.447 417 E N 1.825 122.112 120.200 0.145 0.000 2.187 417 E HA -0.351 4.001 4.350 0.002 0.000 0.199 417 E C 1.962 178.641 176.600 0.131 0.000 1.004 417 E CA 2.162 58.696 56.400 0.224 0.000 0.813 417 E CB -0.254 29.539 29.700 0.155 0.000 0.736 417 E HN 0.837 nan 8.360 nan 0.000 0.468 418 N N -0.211 118.515 118.700 0.044 0.000 2.446 418 N HA -0.033 4.708 4.740 0.002 0.000 0.179 418 N C 1.721 177.236 175.510 0.007 0.000 1.054 418 N CA 0.551 53.615 53.050 0.024 0.000 0.905 418 N CB 0.114 38.603 38.487 0.003 0.000 0.973 418 N HN 0.331 nan 8.380 nan 0.000 0.448 419 I N -2.350 118.209 120.570 -0.019 0.000 4.018 419 I HA 0.262 4.434 4.170 0.002 0.000 0.337 419 I C -0.341 175.764 176.117 -0.020 0.000 1.327 419 I CA -0.270 61.014 61.300 -0.027 0.000 1.100 419 I CB 0.303 38.267 38.000 -0.059 0.000 1.025 419 I HN -0.266 nan 8.210 nan 0.000 0.396 420 V N 4.202 124.117 119.914 0.002 0.000 2.555 420 V HA 0.053 4.175 4.120 0.002 0.000 0.286 420 V C 0.101 176.200 176.094 0.009 0.000 1.044 420 V CA -0.317 61.969 62.300 -0.024 0.000 1.026 420 V CB 0.570 32.393 31.823 -0.000 0.000 0.981 420 V HN 0.487 nan 8.190 nan 0.000 0.480 421 D N 3.332 123.721 120.400 -0.019 0.000 2.414 421 D HA 0.086 4.727 4.640 0.002 0.000 0.251 421 D C 1.370 177.684 176.300 0.023 0.000 1.252 421 D CA 0.078 54.079 54.000 0.001 0.000 0.999 421 D CB 0.416 41.209 40.800 -0.012 0.000 1.093 421 D HN 0.483 nan 8.370 nan 0.000 0.515 422 S N -1.447 114.270 115.700 0.028 0.000 2.500 422 S HA -0.165 4.306 4.470 0.002 0.000 0.239 422 S C 0.592 175.217 174.600 0.041 0.000 0.989 422 S CA 0.697 58.922 58.200 0.043 0.000 0.951 422 S CB -0.355 62.864 63.200 0.031 0.000 0.759 422 S HN 0.497 nan 8.310 nan 0.000 0.523 423 D N 1.342 121.751 120.400 0.015 0.000 2.368 423 D HA 0.133 4.775 4.640 0.002 0.000 0.218 423 D C -0.374 175.909 176.300 -0.028 0.000 1.112 423 D CA 0.139 54.141 54.000 0.004 0.000 0.834 423 D CB 0.160 40.954 40.800 -0.010 0.000 0.953 423 D HN 0.231 nan 8.370 nan 0.000 0.505 424 D N 0.144 120.520 120.400 -0.040 0.000 3.041 424 D HA -0.130 4.511 4.640 0.002 0.000 0.220 424 D C 0.646 176.738 176.300 -0.347 0.000 1.157 424 D CA 1.220 55.092 54.000 -0.213 0.000 0.876 424 D CB -1.317 39.372 40.800 -0.186 0.000 1.107 424 D HN 0.408 nan 8.370 nan 0.000 0.422 425 G N -1.233 107.447 108.800 -0.200 0.000 2.600 425 G HA2 0.666 4.628 3.960 0.002 0.000 0.303 425 G HA3 0.666 4.628 3.960 0.002 0.000 0.303 425 G C -0.735 174.084 174.900 -0.135 0.000 1.253 425 G CA -0.546 44.444 45.100 -0.184 0.000 0.974 425 G HN 0.108 nan 8.290 nan 0.000 0.483 426 V N 0.828 120.678 119.914 -0.107 0.000 2.540 426 V HA 0.505 4.626 4.120 0.002 0.000 0.302 426 V C 0.580 176.666 176.094 -0.013 0.000 1.035 426 V CA -0.794 61.479 62.300 -0.045 0.000 0.873 426 V CB 1.455 33.272 31.823 -0.011 0.000 0.992 426 V HN 1.063 nan 8.190 nan 0.000 0.428 427 S N 3.780 119.487 115.700 0.011 0.000 2.593 427 S HA 0.447 4.919 4.470 0.002 0.000 0.269 427 S C 1.383 176.021 174.600 0.064 0.000 1.334 427 S CA 0.154 58.367 58.200 0.021 0.000 1.015 427 S CB 1.464 64.677 63.200 0.021 0.000 0.912 427 S HN 1.157 nan 8.310 nan 0.000 0.541 428 A N 1.738 124.582 122.820 0.041 0.000 1.972 428 A HA -0.042 4.279 4.320 0.002 0.000 0.219 428 A C 2.395 180.078 177.584 0.166 0.000 1.169 428 A CA 1.762 53.837 52.037 0.064 0.000 0.635 428 A CB -1.506 17.507 19.000 0.023 0.000 0.810 428 A HN 1.198 nan 8.150 nan 0.000 0.446 429 S N -0.028 115.745 115.700 0.122 0.000 2.371 429 S HA -0.133 4.338 4.470 0.002 0.000 0.224 429 S C 1.424 176.123 174.600 0.165 0.000 1.029 429 S CA 1.160 59.437 58.200 0.129 0.000 0.978 429 S CB -0.431 62.807 63.200 0.063 0.000 0.833 429 S HN 0.486 nan 8.310 nan 0.000 0.466 430 D N 0.878 121.361 120.400 0.139 0.000 2.144 430 D HA 0.018 4.659 4.640 0.002 0.000 0.200 430 D C 1.504 177.927 176.300 0.205 0.000 0.978 430 D CA 0.712 54.806 54.000 0.155 0.000 0.833 430 D CB -0.410 40.439 40.800 0.083 0.000 0.961 430 D HN 0.460 nan 8.370 nan 0.000 0.470 431 F N 1.847 121.835 119.950 0.063 0.000 2.075 431 F HA -0.213 4.316 4.527 0.003 0.000 0.297 431 F C 2.011 177.868 175.800 0.096 0.000 1.113 431 F CA 1.765 59.797 58.000 0.053 0.000 1.218 431 F CB -0.180 38.829 39.000 0.015 0.000 0.984 431 F HN -0.172 nan 8.300 nan 0.000 0.472 432 D N -0.454 120.118 120.400 0.286 0.000 2.117 432 D HA -0.278 4.364 4.640 0.002 0.000 0.197 432 D C 2.127 178.499 176.300 0.120 0.000 0.987 432 D CA 1.539 55.651 54.000 0.187 0.000 0.829 432 D CB -0.613 40.342 40.800 0.258 0.000 0.961 432 D HN 0.325 nan 8.370 nan 0.000 0.460 433 F N 1.012 120.975 119.950 0.023 0.000 2.102 433 F HA -0.013 4.515 4.527 0.002 0.000 0.298 433 F C 2.216 178.017 175.800 0.002 0.000 1.105 433 F CA 1.743 59.756 58.000 0.022 0.000 1.239 433 F CB -0.807 38.208 39.000 0.024 0.000 0.991 433 F HN 0.037 nan 8.300 nan 0.000 0.474 434 A N -0.040 122.747 122.820 -0.055 0.000 1.865 434 A HA -0.150 4.171 4.320 0.002 0.000 0.217 434 A C 2.327 179.855 177.584 -0.093 0.000 1.191 434 A CA 2.264 54.210 52.037 -0.152 0.000 0.623 434 A CB -1.435 17.461 19.000 -0.173 0.000 0.826 434 A HN 0.272 nan 8.150 nan 0.000 0.444 435 V N -0.016 119.776 119.914 -0.204 0.000 2.295 435 V HA -0.242 3.880 4.120 0.002 0.000 0.246 435 V C 2.801 178.878 176.094 -0.028 0.000 1.049 435 V CA 2.393 64.603 62.300 -0.149 0.000 1.024 435 V CB -1.003 30.616 31.823 -0.339 0.000 0.648 435 V HN 0.564 nan 8.190 nan 0.000 0.447 436 S N 0.662 116.323 115.700 -0.065 0.000 2.359 436 S HA -0.199 4.272 4.470 0.002 0.000 0.224 436 S C 1.862 176.408 174.600 -0.089 0.000 1.035 436 S CA 1.650 59.823 58.200 -0.045 0.000 1.018 436 S CB -0.490 62.703 63.200 -0.011 0.000 0.876 436 S HN 0.640 nan 8.310 nan 0.000 0.448 437 N N 0.775 119.370 118.700 -0.175 0.000 2.188 437 N HA -0.029 4.713 4.740 0.002 0.000 0.184 437 N C 1.462 176.968 175.510 -0.006 0.000 1.018 437 N CA 0.809 53.763 53.050 -0.160 0.000 0.858 437 N CB -0.484 37.794 38.487 -0.348 0.000 0.989 437 N HN 0.390 nan 8.380 nan 0.000 0.426 438 F N 2.209 122.115 119.950 -0.074 0.000 2.102 438 F HA -0.114 4.414 4.527 0.002 0.000 0.298 438 F C 2.175 177.883 175.800 -0.154 0.000 1.105 438 F CA 0.873 58.816 58.000 -0.095 0.000 1.239 438 F CB -0.428 38.477 39.000 -0.158 0.000 0.991 438 F HN -0.250 nan 8.300 nan 0.000 0.474 439 V N 0.569 120.405 119.914 -0.130 0.000 2.343 439 V HA -0.302 3.819 4.120 0.002 0.000 0.247 439 V C 2.115 178.091 176.094 -0.197 0.000 1.051 439 V CA 2.211 64.428 62.300 -0.138 0.000 1.036 439 V CB -0.766 31.038 31.823 -0.031 0.000 0.654 439 V HN 0.285 nan 8.190 nan 0.000 0.451 440 D N 0.166 120.404 120.400 -0.269 0.000 2.144 440 D HA -0.142 4.500 4.640 0.002 0.000 0.199 440 D C 2.018 177.995 176.300 -0.539 0.000 0.984 440 D CA 1.420 55.108 54.000 -0.521 0.000 0.834 440 D CB -0.388 39.983 40.800 -0.715 0.000 0.955 440 D HN 0.490 nan 8.370 nan 0.000 0.465 441 N N -0.255 118.256 118.700 -0.315 0.000 2.216 441 N HA -0.040 4.702 4.740 0.002 0.000 0.183 441 N C 1.560 176.990 175.510 -0.133 0.000 1.017 441 N CA 0.419 53.391 53.050 -0.130 0.000 0.861 441 N CB 0.106 38.657 38.487 0.106 0.000 0.986 441 N HN 0.049 nan 8.380 nan 0.000 0.428 442 L N -0.993 119.981 121.223 -0.414 0.000 2.249 442 L HA 0.031 4.372 4.340 0.002 0.000 0.207 442 L C 0.780 177.274 176.870 -0.627 0.000 1.090 442 L CA 1.423 55.919 54.840 -0.573 0.000 0.802 442 L CB -0.610 40.779 42.059 -1.117 0.000 0.947 442 L HN 0.304 nan 8.230 nan 0.000 0.453 443 Y N -0.441 119.637 120.300 -0.369 0.000 2.444 443 Y HA 0.436 4.988 4.550 0.003 0.000 0.249 443 Y C 1.433 177.131 175.900 -0.338 0.000 1.134 443 Y CA 0.255 58.109 58.100 -0.410 0.000 1.261 443 Y CB 0.363 38.429 38.460 -0.657 0.000 1.143 443 Y HN 0.215 nan 8.280 nan 0.000 0.523 444 G N -0.045 108.422 108.800 -0.554 0.000 2.730 444 G HA2 -0.250 3.712 3.960 0.002 0.000 0.686 444 G HA3 -0.250 3.712 3.960 0.002 0.000 0.686 444 G C -1.179 173.527 174.900 -0.324 0.000 1.343 444 G CA -1.183 43.449 45.100 -0.781 0.000 0.826 444 G HN 0.077 nan 8.290 nan 0.000 0.582 445 Y N 1.172 121.281 120.300 -0.318 0.000 2.319 445 Y HA 0.467 5.019 4.550 0.002 0.000 0.328 445 Y C -1.027 174.668 175.900 -0.340 0.000 1.133 445 Y CA -1.329 56.615 58.100 -0.260 0.000 1.265 445 Y CB 0.993 39.262 38.460 -0.318 0.000 1.218 445 Y HN 0.456 nan 8.280 nan 0.000 0.508 446 P HA 0.083 nan 4.420 nan 0.000 0.275 446 P C -0.612 176.575 177.300 -0.188 0.000 1.227 446 P CA -0.258 62.533 63.100 -0.515 0.000 0.781 446 P CB 1.134 32.630 31.700 -0.340 0.000 0.906 447 E N 1.139 121.246 120.200 -0.154 0.000 2.444 447 E HA 0.239 4.590 4.350 0.002 0.000 0.191 447 E C 0.965 177.553 176.600 -0.019 0.000 1.041 447 E CA -0.236 56.165 56.400 0.001 0.000 0.883 447 E CB 0.450 30.185 29.700 0.058 0.000 1.024 447 E HN 0.611 nan 8.360 nan 0.000 0.470 448 G N 0.647 109.414 108.800 -0.056 0.000 2.975 448 G HA2 0.301 4.262 3.960 0.002 0.000 0.291 448 G HA3 0.301 4.262 3.960 0.002 0.000 0.291 448 G C -1.124 173.765 174.900 -0.019 0.000 1.334 448 G CA -0.921 44.163 45.100 -0.027 0.000 0.843 448 G HN -0.105 nan 8.290 nan 0.000 0.548 449 K N 0.901 121.299 120.400 -0.002 0.000 2.436 449 K HA 0.148 4.469 4.320 0.002 0.000 0.282 449 K C -0.425 176.184 176.600 0.015 0.000 1.044 449 K CA 0.074 56.367 56.287 0.010 0.000 1.028 449 K CB 0.861 33.369 32.500 0.013 0.000 0.919 449 K HN 0.554 nan 8.250 nan 0.000 0.474 450 D N 2.171 122.586 120.400 0.025 0.000 2.399 450 D HA -0.012 4.629 4.640 0.002 0.000 0.241 450 D C 0.206 176.534 176.300 0.047 0.000 1.133 450 D CA 0.032 54.057 54.000 0.042 0.000 0.890 450 D CB 1.074 41.905 40.800 0.051 0.000 1.201 450 D HN 0.177 nan 8.370 nan 0.000 0.432 451 V N 3.840 123.790 119.914 0.059 0.000 3.245 451 V HA 0.114 4.236 4.120 0.002 0.000 0.246 451 V C 1.615 177.731 176.094 0.037 0.000 1.487 451 V CA 0.087 62.414 62.300 0.045 0.000 1.154 451 V CB -0.520 31.333 31.823 0.049 0.000 0.971 451 V HN 0.692 nan 8.190 nan 0.000 0.443 452 L N 0.431 121.677 121.223 0.038 0.000 1.994 452 L HA -0.114 4.228 4.340 0.002 0.000 0.208 452 L C 2.837 179.702 176.870 -0.009 0.000 1.071 452 L CA 2.338 57.162 54.840 -0.025 0.000 0.745 452 L CB -0.437 41.571 42.059 -0.085 0.000 0.892 452 L HN 0.297 nan 8.230 nan 0.000 0.431 453 R N -0.467 120.048 120.500 0.024 0.000 2.083 453 R HA -0.227 4.114 4.340 0.002 0.000 0.237 453 R C 2.187 178.545 176.300 0.097 0.000 1.137 453 R CA 1.566 57.697 56.100 0.052 0.000 0.951 453 R CB -0.337 29.995 30.300 0.054 0.000 0.851 453 R HN 0.237 nan 8.270 nan 0.000 0.434 454 E N 0.208 120.466 120.200 0.097 0.000 2.058 454 E HA -0.138 4.213 4.350 0.002 0.000 0.194 454 E C 1.788 178.490 176.600 0.170 0.000 0.997 454 E CA 1.927 58.405 56.400 0.131 0.000 0.801 454 E CB -0.151 29.602 29.700 0.088 0.000 0.746 454 E HN 0.192 nan 8.360 nan 0.000 0.450 455 T N 0.886 115.506 114.554 0.109 0.000 2.777 455 T HA -0.076 4.275 4.350 0.002 0.000 0.266 455 T C 1.701 176.512 174.700 0.186 0.000 1.040 455 T CA 1.087 63.260 62.100 0.122 0.000 1.141 455 T CB -0.103 68.776 68.868 0.018 0.000 0.868 455 T HN 0.093 nan 8.240 nan 0.000 0.444 456 I N 1.535 122.177 120.570 0.119 0.000 2.226 456 I HA -0.094 4.077 4.170 0.002 0.000 0.245 456 I C 2.267 178.582 176.117 0.330 0.000 1.100 456 I CA 1.430 62.829 61.300 0.166 0.000 1.374 456 I CB -0.951 37.126 38.000 0.129 0.000 1.057 456 I HN 0.289 nan 8.210 nan 0.000 0.413 457 K N 0.044 120.630 120.400 0.310 0.000 2.057 457 K HA -0.216 4.105 4.320 0.002 0.000 0.207 457 K C 2.174 179.043 176.600 0.447 0.000 1.049 457 K CA 1.434 57.976 56.287 0.424 0.000 0.931 457 K CB -0.397 32.335 32.500 0.387 0.000 0.714 457 K HN 0.173 nan 8.250 nan 0.000 0.440 458 F N 1.696 121.834 119.950 0.313 0.000 2.102 458 F HA -0.214 4.314 4.527 0.002 0.000 0.298 458 F C 2.091 178.095 175.800 0.341 0.000 1.105 458 F CA 1.383 59.628 58.000 0.408 0.000 1.239 458 F CB -0.074 39.098 39.000 0.287 0.000 0.991 458 F HN -0.095 nan 8.300 nan 0.000 0.474 459 M N -0.890 118.818 119.600 0.180 0.000 2.159 459 M HA -0.213 4.269 4.480 0.002 0.000 0.263 459 M C 1.358 177.489 176.300 -0.282 0.000 1.063 459 M CA 1.538 56.783 55.300 -0.093 0.000 1.110 459 M CB -1.559 30.986 32.600 -0.092 0.000 1.374 459 M HN 0.249 nan 8.290 nan 0.000 0.411 460 Y N -0.133 120.188 120.300 0.035 0.000 2.583 460 Y HA 0.153 4.704 4.550 0.002 0.000 0.294 460 Y C 0.370 176.227 175.900 -0.072 0.000 1.170 460 Y CA -0.114 58.034 58.100 0.079 0.000 1.265 460 Y CB 0.006 38.627 38.460 0.268 0.000 1.119 460 Y HN -0.040 nan 8.280 nan 0.000 0.522 461 T N 0.425 114.794 114.554 -0.310 0.000 2.771 461 T HA 0.073 4.424 4.350 0.002 0.000 0.281 461 T C -0.756 173.393 174.700 -0.919 0.000 0.982 461 T CA -0.697 60.925 62.100 -0.798 0.000 0.978 461 T CB 0.893 68.986 68.868 -1.291 0.000 0.930 461 T HN 0.006 nan 8.240 nan 0.000 0.447 462 D N 2.222 122.209 120.400 -0.688 0.000 2.422 462 D HA 0.121 4.762 4.640 0.002 0.000 0.227 462 D C 0.202 176.188 176.300 -0.523 0.000 1.190 462 D CA -0.652 53.068 54.000 -0.466 0.000 0.905 462 D CB 0.358 40.995 40.800 -0.272 0.000 1.034 462 D HN 0.610 nan 8.370 nan 0.000 0.507 463 W N 2.732 123.903 121.300 -0.214 0.000 2.525 463 W HA 0.013 4.675 4.660 0.002 0.000 0.259 463 W C 2.102 178.536 176.519 -0.142 0.000 1.253 463 W CA 0.292 57.525 57.345 -0.186 0.000 1.262 463 W CB 0.127 29.486 29.460 -0.168 0.000 1.122 463 W HN 0.556 nan 8.180 nan 0.000 0.607 464 A N -0.400 122.439 122.820 0.032 0.000 2.251 464 A HA 0.029 4.350 4.320 0.002 0.000 0.209 464 A C 0.294 177.858 177.584 -0.033 0.000 1.187 464 A CA 1.204 53.250 52.037 0.014 0.000 0.823 464 A CB -0.142 18.865 19.000 0.011 0.000 0.846 464 A HN 0.135 nan 8.150 nan 0.000 0.486 465 D N -1.061 119.277 120.400 -0.104 0.000 3.888 465 D HA 0.007 4.649 4.640 0.002 0.000 0.271 465 D C 1.006 177.166 176.300 -0.233 0.000 1.399 465 D CA -0.096 53.831 54.000 -0.120 0.000 0.775 465 D CB -0.305 40.447 40.800 -0.080 0.000 1.356 465 D HN 0.377 nan 8.370 nan 0.000 0.753 466 R N -0.419 119.862 120.500 -0.365 0.000 2.328 466 R HA -0.024 4.318 4.340 0.002 0.000 0.207 466 R C 0.453 176.478 176.300 -0.458 0.000 1.056 466 R CA 0.915 56.711 56.100 -0.507 0.000 1.016 466 R CB -0.314 29.671 30.300 -0.524 0.000 0.872 466 R HN 0.242 nan 8.270 nan 0.000 0.471 467 H N -0.250 118.757 119.070 -0.104 0.000 2.595 467 H HA 0.131 4.689 4.556 0.002 0.000 0.265 467 H C 0.049 175.324 175.328 -0.089 0.000 0.953 467 H CA -0.244 55.755 56.048 -0.081 0.000 1.197 467 H CB 0.012 29.749 29.762 -0.042 0.000 1.438 467 H HN 0.141 nan 8.280 nan 0.000 0.531 468 N N 2.782 121.470 118.700 -0.020 0.000 2.416 468 N HA -0.004 4.737 4.740 0.002 0.000 0.265 468 N C -1.861 173.598 175.510 -0.086 0.000 1.195 468 N CA -1.355 51.669 53.050 -0.043 0.000 0.943 468 N CB 1.632 40.087 38.487 -0.053 0.000 1.115 468 N HN 0.018 nan 8.380 nan 0.000 0.481 469 P HA -0.035 nan 4.420 nan 0.000 0.221 469 P C 0.583 177.810 177.300 -0.122 0.000 1.150 469 P CA 1.055 64.101 63.100 -0.090 0.000 0.800 469 P CB 0.468 32.128 31.700 -0.067 0.000 0.787 470 E N -1.200 118.928 120.200 -0.120 0.000 2.112 470 E HA -0.071 4.280 4.350 0.002 0.000 0.190 470 E C 1.620 178.141 176.600 -0.132 0.000 0.979 470 E CA 1.166 57.471 56.400 -0.157 0.000 0.814 470 E CB -0.470 29.158 29.700 -0.119 0.000 0.762 470 E HN 0.228 nan 8.360 nan 0.000 0.460 471 T N 0.783 115.274 114.554 -0.105 0.000 2.867 471 T HA -0.120 4.232 4.350 0.002 0.000 0.268 471 T C 1.807 176.442 174.700 -0.108 0.000 1.057 471 T CA 0.858 62.902 62.100 -0.094 0.000 1.136 471 T CB -0.069 68.734 68.868 -0.109 0.000 0.874 471 T HN 0.077 nan 8.240 nan 0.000 0.466 472 R N 0.894 121.305 120.500 -0.148 0.000 2.081 472 R HA -0.001 4.340 4.340 0.002 0.000 0.235 472 R C 2.658 178.954 176.300 -0.007 0.000 1.131 472 R CA 1.091 57.097 56.100 -0.156 0.000 0.960 472 R CB -0.102 30.080 30.300 -0.196 0.000 0.856 472 R HN 0.231 nan 8.270 nan 0.000 0.436 473 R N 0.907 121.362 120.500 -0.076 0.000 2.073 473 R HA -0.158 4.184 4.340 0.002 0.000 0.234 473 R C 1.756 178.036 176.300 -0.033 0.000 1.134 473 R CA 1.878 57.913 56.100 -0.109 0.000 0.952 473 R CB -0.039 30.060 30.300 -0.335 0.000 0.850 473 R HN 0.171 nan 8.270 nan 0.000 0.433 474 K N -0.283 120.099 120.400 -0.029 0.000 2.026 474 K HA -0.115 4.206 4.320 0.002 0.000 0.208 474 K C 2.167 178.844 176.600 0.129 0.000 1.048 474 K CA 2.119 58.438 56.287 0.053 0.000 0.929 474 K CB -0.273 32.253 32.500 0.043 0.000 0.713 474 K HN 0.428 nan 8.250 nan 0.000 0.439 475 T N 0.208 114.846 114.554 0.139 0.000 2.867 475 T HA -0.093 4.259 4.350 0.002 0.000 0.268 475 T C 1.891 176.793 174.700 0.337 0.000 1.057 475 T CA 0.694 62.952 62.100 0.264 0.000 1.136 475 T CB -0.211 68.789 68.868 0.220 0.000 0.874 475 T HN 0.040 nan 8.240 nan 0.000 0.466 476 L N 0.665 122.075 121.223 0.312 0.000 2.056 476 L HA 0.285 4.626 4.340 0.002 0.000 0.207 476 L C 2.370 179.363 176.870 0.204 0.000 1.078 476 L CA 1.341 56.326 54.840 0.242 0.000 0.749 476 L CB -0.859 41.337 42.059 0.229 0.000 0.901 476 L HN 0.344 nan 8.230 nan 0.000 0.433 477 L N -0.841 120.512 121.223 0.215 0.000 2.046 477 L HA -0.162 4.180 4.340 0.002 0.000 0.208 477 L C 2.474 179.471 176.870 0.211 0.000 1.077 477 L CA 1.445 56.434 54.840 0.250 0.000 0.747 477 L CB -0.408 41.787 42.059 0.226 0.000 0.896 477 L HN 0.364 nan 8.230 nan 0.000 0.432 478 A N -0.254 122.689 122.820 0.206 0.000 1.933 478 A HA -0.237 4.085 4.320 0.002 0.000 0.218 478 A C 2.245 179.936 177.584 0.178 0.000 1.175 478 A CA 1.752 53.934 52.037 0.241 0.000 0.628 478 A CB -0.796 18.402 19.000 0.330 0.000 0.814 478 A HN 0.547 nan 8.150 nan 0.000 0.444 479 L N -1.997 119.176 121.223 -0.082 0.000 1.989 479 L HA -0.174 4.168 4.340 0.002 0.000 0.211 479 L C 2.389 179.031 176.870 -0.379 0.000 1.071 479 L CA 2.200 56.706 54.840 -0.557 0.000 0.749 479 L CB -0.341 41.213 42.059 -0.842 0.000 0.890 479 L HN 0.421 nan 8.230 nan 0.000 0.431 480 F N 0.332 119.916 119.950 -0.610 0.000 2.134 480 F HA -0.221 4.307 4.527 0.002 0.000 0.299 480 F C 2.398 178.038 175.800 -0.267 0.000 1.097 480 F CA 2.122 59.605 58.000 -0.863 0.000 1.264 480 F CB -0.517 37.808 39.000 -1.125 0.000 1.001 480 F HN 0.042 nan 8.300 nan 0.000 0.479 481 T N -0.087 114.534 114.554 0.113 0.000 2.708 481 T HA -0.186 4.165 4.350 0.002 0.000 0.266 481 T C 1.488 176.297 174.700 0.182 0.000 1.037 481 T CA 1.687 63.944 62.100 0.263 0.000 1.146 481 T CB -0.397 68.596 68.868 0.210 0.000 0.865 481 T HN 0.211 nan 8.240 nan 0.000 0.435 482 D N 0.098 120.569 120.400 0.118 0.000 2.117 482 D HA -0.114 4.528 4.640 0.002 0.000 0.197 482 D C 1.946 178.154 176.300 -0.153 0.000 0.987 482 D CA 1.020 55.097 54.000 0.127 0.000 0.829 482 D CB -0.452 40.570 40.800 0.369 0.000 0.961 482 D HN 0.414 nan 8.370 nan 0.000 0.460 483 H N 0.508 119.258 119.070 -0.534 0.000 2.333 483 H HA 0.002 4.560 4.556 0.002 0.000 0.302 483 H C 1.688 176.578 175.328 -0.729 0.000 1.075 483 H CA 1.128 56.647 56.048 -0.881 0.000 1.348 483 H CB 0.516 29.643 29.762 -1.059 0.000 1.393 483 H HN 0.056 nan 8.280 nan 0.000 0.509 484 Q N -1.248 118.144 119.800 -0.679 0.000 2.354 484 Q HA -0.056 4.285 4.340 0.002 0.000 0.203 484 Q C 1.847 177.366 176.000 -0.801 0.000 0.933 484 Q CA 0.571 55.765 55.803 -1.014 0.000 0.901 484 Q CB 0.426 28.133 28.738 -1.719 0.000 1.007 484 Q HN 0.618 nan 8.270 nan 0.000 0.495 485 W N -0.988 120.161 121.300 -0.253 0.000 3.772 485 W HA 0.106 4.768 4.660 0.003 0.000 0.224 485 W C 1.856 178.367 176.519 -0.014 0.000 1.009 485 W CA 0.043 57.337 57.345 -0.085 0.000 1.889 485 W CB -0.090 29.369 29.460 -0.002 0.000 0.909 485 W HN -0.176 nan 8.180 nan 0.000 0.794 486 V N 1.481 121.561 119.914 0.276 0.000 2.270 486 V HA -0.240 3.881 4.120 0.002 0.000 0.245 486 V C 2.521 178.728 176.094 0.188 0.000 1.043 486 V CA 2.643 65.118 62.300 0.291 0.000 1.014 486 V CB -1.625 30.395 31.823 0.330 0.000 0.645 486 V HN 0.075 nan 8.190 nan 0.000 0.447 487 A N 0.816 123.675 122.820 0.065 0.000 1.883 487 A HA -0.144 4.177 4.320 0.002 0.000 0.217 487 A C 0.638 178.224 177.584 0.004 0.000 1.186 487 A CA 2.317 54.371 52.037 0.028 0.000 0.624 487 A CB -1.997 16.957 19.000 -0.078 0.000 0.822 487 A HN 0.556 nan 8.150 nan 0.000 0.444 488 P HA -0.071 nan 4.420 nan 0.000 0.217 488 P C 1.694 179.020 177.300 0.042 0.000 1.150 488 P CA 1.810 64.876 63.100 -0.056 0.000 0.832 488 P CB -0.104 31.509 31.700 -0.146 0.000 0.787 489 A N -0.584 122.302 122.820 0.112 0.000 1.898 489 A HA -0.136 4.186 4.320 0.002 0.000 0.216 489 A C 2.323 180.065 177.584 0.264 0.000 1.181 489 A CA 1.701 53.857 52.037 0.199 0.000 0.620 489 A CB -1.673 17.482 19.000 0.259 0.000 0.819 489 A HN 0.022 nan 8.150 nan 0.000 0.442 490 V N -0.119 119.916 119.914 0.201 0.000 2.358 490 V HA -0.222 3.900 4.120 0.002 0.000 0.246 490 V C 3.050 179.200 176.094 0.093 0.000 1.047 490 V CA 1.828 64.166 62.300 0.064 0.000 1.035 490 V CB -1.190 30.661 31.823 0.047 0.000 0.658 490 V HN 0.609 nan 8.190 nan 0.000 0.452 491 A N -0.256 122.621 122.820 0.094 0.000 1.908 491 A HA -0.237 4.084 4.320 0.002 0.000 0.218 491 A C 2.401 180.049 177.584 0.106 0.000 1.181 491 A CA 2.577 54.670 52.037 0.093 0.000 0.627 491 A CB -0.949 18.088 19.000 0.062 0.000 0.818 491 A HN 0.503 nan 8.150 nan 0.000 0.445 492 T N 0.139 114.752 114.554 0.097 0.000 2.737 492 T HA 0.020 4.372 4.350 0.002 0.000 0.265 492 T C 2.247 177.038 174.700 0.152 0.000 1.038 492 T CA 1.537 63.702 62.100 0.108 0.000 1.144 492 T CB -0.434 68.492 68.868 0.097 0.000 0.866 492 T HN 0.595 nan 8.240 nan 0.000 0.434 493 A N 1.928 124.806 122.820 0.096 0.000 1.902 493 A HA -0.149 4.173 4.320 0.002 0.000 0.217 493 A C 2.116 179.801 177.584 0.168 0.000 1.181 493 A CA 1.734 53.760 52.037 -0.018 0.000 0.623 493 A CB -0.685 18.027 19.000 -0.480 0.000 0.818 493 A HN 0.330 nan 8.150 nan 0.000 0.443 494 D N 0.088 120.631 120.400 0.237 0.000 2.104 494 D HA -0.132 4.510 4.640 0.002 0.000 0.194 494 D C 1.936 178.388 176.300 0.252 0.000 0.994 494 D CA 1.169 55.350 54.000 0.301 0.000 0.830 494 D CB -0.356 40.573 40.800 0.215 0.000 0.959 494 D HN 0.447 nan 8.370 nan 0.000 0.452 495 L N 0.024 121.392 121.223 0.242 0.000 2.093 495 L HA -0.153 4.188 4.340 0.002 0.000 0.208 495 L C 2.543 179.686 176.870 0.455 0.000 1.085 495 L CA 0.926 55.966 54.840 0.333 0.000 0.755 495 L CB -0.363 41.882 42.059 0.311 0.000 0.904 495 L HN 0.182 nan 8.230 nan 0.000 0.435 496 H N -0.181 119.070 119.070 0.300 0.000 2.321 496 H HA -0.130 4.427 4.556 0.002 0.000 0.300 496 H C 2.594 178.121 175.328 0.332 0.000 1.087 496 H CA 1.972 58.191 56.048 0.286 0.000 1.319 496 H CB -0.047 29.746 29.762 0.052 0.000 1.379 496 H HN 0.398 nan 8.280 nan 0.000 0.501 497 S N 0.609 116.536 115.700 0.379 0.000 2.383 497 S HA -0.174 4.298 4.470 0.002 0.000 0.227 497 S C 2.022 176.740 174.600 0.197 0.000 1.026 497 S CA 1.364 59.730 58.200 0.277 0.000 0.981 497 S CB -0.407 62.969 63.200 0.294 0.000 0.818 497 S HN 0.377 nan 8.310 nan 0.000 0.472 498 N N 1.194 119.989 118.700 0.159 0.000 2.149 498 N HA -0.061 4.680 4.740 0.002 0.000 0.188 498 N C 0.798 176.220 175.510 -0.147 0.000 1.019 498 N CA 1.360 54.386 53.050 -0.041 0.000 0.857 498 N CB -0.564 37.839 38.487 -0.140 0.000 0.997 498 N HN 0.481 nan 8.380 nan 0.000 0.426 499 F N -0.719 119.330 119.950 0.164 0.000 2.692 499 F HA 0.346 4.875 4.527 0.003 0.000 0.303 499 F C 1.766 177.644 175.800 0.130 0.000 1.114 499 F CA 0.449 58.517 58.000 0.112 0.000 1.361 499 F CB 0.213 39.249 39.000 0.059 0.000 1.063 499 F HN 0.178 nan 8.300 nan 0.000 0.550 500 G N -0.382 108.573 108.800 0.259 0.000 2.175 500 G HA2 -0.261 3.701 3.960 0.002 0.000 0.244 500 G HA3 -0.261 3.701 3.960 0.002 0.000 0.244 500 G C 0.277 175.313 174.900 0.227 0.000 0.982 500 G CA 0.076 45.295 45.100 0.198 0.000 0.641 500 G HN 0.215 nan 8.290 nan 0.000 0.527 501 S N 2.192 118.094 115.700 0.335 0.000 2.505 501 S HA 0.481 4.952 4.470 0.002 0.000 0.276 501 S C -2.144 172.577 174.600 0.202 0.000 1.274 501 S CA -0.660 57.730 58.200 0.316 0.000 1.053 501 S CB 1.459 64.955 63.200 0.494 0.000 0.919 501 S HN 0.202 nan 8.310 nan 0.000 0.490 502 P HA 0.166 nan 4.420 nan 0.000 0.265 502 P C -0.732 176.613 177.300 0.073 0.000 1.222 502 P CA 0.161 63.317 63.100 0.094 0.000 0.767 502 P CB 0.365 32.157 31.700 0.153 0.000 0.801 503 T N 3.759 118.262 114.554 -0.085 0.000 2.863 503 T HA 0.526 4.877 4.350 0.002 0.000 0.285 503 T C -0.921 173.554 174.700 -0.375 0.000 1.009 503 T CA -0.248 61.797 62.100 -0.092 0.000 0.989 503 T CB 0.679 69.577 68.868 0.049 0.000 1.004 503 T HN 0.101 nan 8.240 nan 0.000 0.455 504 Y N 1.252 121.495 120.300 -0.094 0.000 2.406 504 Y HA 0.662 5.213 4.550 0.002 0.000 0.340 504 Y C -0.754 175.207 175.900 0.102 0.000 0.975 504 Y CA -1.219 56.792 58.100 -0.148 0.000 1.056 504 Y CB 1.628 39.572 38.460 -0.860 0.000 1.210 504 Y HN 0.654 nan 8.280 nan 0.000 0.448 505 F N 4.673 124.896 119.950 0.455 0.000 2.532 505 F HA 0.660 5.189 4.527 0.002 0.000 0.321 505 F C -1.240 174.926 175.800 0.609 0.000 1.089 505 F CA -1.284 56.913 58.000 0.328 0.000 0.926 505 F CB 1.194 40.226 39.000 0.053 0.000 1.168 505 F HN 0.448 nan 8.300 nan 0.000 0.459 506 Y N 2.366 122.725 120.300 0.098 0.000 2.581 506 Y HA 0.889 5.440 4.550 0.002 0.000 0.345 506 Y C -1.703 174.176 175.900 -0.036 0.000 1.036 506 Y CA -1.700 56.461 58.100 0.103 0.000 1.042 506 Y CB 1.295 39.767 38.460 0.020 0.000 1.289 506 Y HN 0.746 nan 8.280 nan 0.000 0.471 507 A N 2.881 125.842 122.820 0.235 0.000 2.335 507 A HA 0.616 4.937 4.320 0.002 0.000 0.304 507 A C -2.148 175.658 177.584 0.370 0.000 1.118 507 A CA -0.507 51.577 52.037 0.078 0.000 0.757 507 A CB 0.320 19.177 19.000 -0.239 0.000 1.188 507 A HN 0.723 nan 8.150 nan 0.000 0.460 508 F N 3.008 123.154 119.950 0.327 0.000 2.390 508 F HA 0.489 5.018 4.527 0.002 0.000 0.361 508 F C -0.584 175.343 175.800 0.212 0.000 1.124 508 F CA 0.043 58.186 58.000 0.238 0.000 1.149 508 F CB 0.664 39.782 39.000 0.198 0.000 1.160 508 F HN 0.589 nan 8.300 nan 0.000 0.501 509 Y N 4.768 124.875 120.300 -0.322 0.000 2.685 509 Y HA 0.259 4.810 4.550 0.002 0.000 0.339 509 Y C -0.367 175.495 175.900 -0.064 0.000 0.961 509 Y CA -0.635 57.379 58.100 -0.143 0.000 1.330 509 Y CB -0.467 37.877 38.460 -0.194 0.000 1.269 509 Y HN 0.577 nan 8.280 nan 0.000 0.566 510 H N -0.138 118.819 119.070 -0.188 0.000 3.037 510 H HA 0.553 5.110 4.556 0.002 0.000 0.355 510 H C -1.049 174.401 175.328 0.204 0.000 1.263 510 H CA -0.850 55.148 56.048 -0.082 0.000 1.129 510 H CB 1.351 30.877 29.762 -0.392 0.000 1.861 510 H HN 0.243 nan 8.280 nan 0.000 0.546 511 H N 0.866 119.572 119.070 -0.607 0.000 2.904 511 H HA 0.297 4.855 4.556 0.002 0.000 0.290 511 H C -1.521 173.724 175.328 -0.139 0.000 1.437 511 H CA -0.825 55.164 56.048 -0.098 0.000 1.147 511 H CB 0.427 30.225 29.762 0.060 0.000 1.824 511 H HN 0.716 nan 8.280 nan 0.000 0.505 512 c N 2.996 121.594 118.600 -0.004 0.000 2.316 512 c HA 0.363 4.934 4.570 0.002 0.000 0.324 512 c C 0.013 174.010 174.090 -0.154 0.000 1.226 512 c CA -0.291 55.948 56.329 -0.150 0.000 1.450 512 c CB -0.222 42.259 42.510 -0.049 0.000 2.123 512 c HN 0.756 nan 8.230 nan 0.000 0.454 513 Q N 4.529 124.185 119.800 -0.240 0.000 2.288 513 Q HA 0.495 4.837 4.340 0.002 0.000 0.258 513 Q C 0.366 176.304 176.000 -0.102 0.000 0.957 513 Q CA -0.037 55.712 55.803 -0.090 0.000 0.919 513 Q CB 0.957 29.648 28.738 -0.078 0.000 1.185 513 Q HN 0.773 nan 8.270 nan 0.000 0.408 514 T N -0.576 113.939 114.554 -0.065 0.000 2.810 514 T HA 0.133 4.484 4.350 0.002 0.000 0.277 514 T C 0.407 175.066 174.700 -0.068 0.000 0.973 514 T CA -0.497 61.555 62.100 -0.080 0.000 0.949 514 T CB 0.654 69.492 68.868 -0.049 0.000 1.075 514 T HN 0.593 nan 8.240 nan 0.000 0.537 515 D N 0.048 120.410 120.400 -0.064 0.000 2.363 515 D HA -0.009 4.633 4.640 0.002 0.000 0.226 515 D C 1.698 177.968 176.300 -0.050 0.000 1.020 515 D CA 0.390 54.357 54.000 -0.055 0.000 0.892 515 D CB 0.167 40.938 40.800 -0.048 0.000 0.900 515 D HN 0.435 nan 8.370 nan 0.000 0.531 516 Q N 0.166 119.938 119.800 -0.047 0.000 2.408 516 Q HA 0.073 4.414 4.340 0.002 0.000 0.205 516 Q C 0.973 176.937 176.000 -0.060 0.000 0.919 516 Q CA 0.155 55.933 55.803 -0.042 0.000 0.932 516 Q CB 0.808 29.529 28.738 -0.027 0.000 1.058 516 Q HN 0.261 nan 8.270 nan 0.000 0.517 517 V N -0.984 118.882 119.914 -0.079 0.000 2.630 517 V HA 0.594 4.715 4.120 0.002 0.000 0.305 517 V C -2.604 173.351 176.094 -0.232 0.000 1.046 517 V CA -2.710 59.507 62.300 -0.139 0.000 0.934 517 V CB 1.097 32.859 31.823 -0.101 0.000 1.003 517 V HN -0.145 nan 8.190 nan 0.000 0.451 518 P HA 0.252 nan 4.420 nan 0.000 0.266 518 P C 0.732 177.687 177.300 -0.574 0.000 1.195 518 P CA 0.402 63.108 63.100 -0.656 0.000 0.768 518 P CB 0.952 31.778 31.700 -1.457 0.000 0.838 519 A N 3.696 126.319 122.820 -0.329 0.000 2.070 519 A HA -0.127 4.195 4.320 0.002 0.000 0.220 519 A C 1.562 179.123 177.584 -0.038 0.000 1.159 519 A CA 0.995 52.961 52.037 -0.120 0.000 0.656 519 A CB -1.138 17.862 19.000 -0.001 0.000 0.800 519 A HN 0.840 nan 8.150 nan 0.000 0.453 520 W N -1.296 120.039 121.300 0.058 0.000 2.905 520 W HA 0.552 5.214 4.660 0.002 0.000 0.251 520 W C 0.529 177.085 176.519 0.063 0.000 1.305 520 W CA -0.122 57.259 57.345 0.059 0.000 1.465 520 W CB -0.805 28.682 29.460 0.045 0.000 1.122 520 W HN 0.352 nan 8.180 nan 0.000 0.659 521 A N 2.534 125.223 122.820 -0.218 0.000 2.407 521 A HA 0.211 4.532 4.320 0.002 0.000 0.248 521 A C 0.058 177.621 177.584 -0.034 0.000 1.082 521 A CA 0.062 52.014 52.037 -0.141 0.000 0.785 521 A CB 0.398 19.109 19.000 -0.482 0.000 1.020 521 A HN 0.106 nan 8.150 nan 0.000 0.489 522 D N 0.243 120.592 120.400 -0.085 0.000 2.529 522 D HA 0.496 5.137 4.640 0.002 0.000 0.273 522 D C 0.521 176.426 176.300 -0.659 0.000 1.197 522 D CA 0.248 54.084 54.000 -0.273 0.000 1.070 522 D CB 1.046 41.774 40.800 -0.119 0.000 1.134 522 D HN 0.723 nan 8.370 nan 0.000 0.590 523 A N 0.028 122.414 122.820 -0.724 0.000 2.561 523 A HA 0.408 4.729 4.320 0.002 0.000 0.251 523 A C 0.214 177.657 177.584 -0.234 0.000 1.062 523 A CA 0.313 52.066 52.037 -0.473 0.000 0.761 523 A CB -0.373 18.587 19.000 -0.068 0.000 0.986 523 A HN 0.504 nan 8.150 nan 0.000 0.510 524 A N 2.128 124.857 122.820 -0.152 0.000 2.263 524 A HA 0.593 4.915 4.320 0.002 0.000 0.318 524 A C 0.149 177.704 177.584 -0.048 0.000 1.111 524 A CA -0.574 51.414 52.037 -0.082 0.000 0.901 524 A CB -0.022 18.955 19.000 -0.038 0.000 1.280 524 A HN 1.096 nan 8.150 nan 0.000 0.503 525 H N -0.745 118.212 119.070 -0.189 0.000 3.070 525 H HA 0.340 4.897 4.556 0.002 0.000 0.313 525 H C 1.389 176.708 175.328 -0.015 0.000 0.997 525 H CA 1.691 57.614 56.048 -0.209 0.000 1.438 525 H CB 0.133 29.750 29.762 -0.241 0.000 1.455 525 H HN 1.492 nan 8.280 nan 0.000 0.575 526 G N 4.402 112.969 108.800 -0.389 0.000 2.217 526 G HA2 -0.317 3.644 3.960 0.002 0.000 0.246 526 G HA3 -0.317 3.644 3.960 0.002 0.000 0.246 526 G C 1.195 176.224 174.900 0.215 0.000 0.990 526 G CA 0.403 45.473 45.100 -0.050 0.000 0.627 526 G HN 0.640 nan 8.290 nan 0.000 0.522 527 D N 1.043 121.518 120.400 0.126 0.000 2.309 527 D HA -0.023 4.619 4.640 0.002 0.000 0.212 527 D C 2.396 178.741 176.300 0.075 0.000 0.968 527 D CA 1.304 55.416 54.000 0.185 0.000 0.882 527 D CB 0.016 40.940 40.800 0.206 0.000 0.918 527 D HN 0.753 nan 8.370 nan 0.000 0.503 528 E N 0.748 120.808 120.200 -0.232 0.000 2.299 528 E HA -0.064 4.287 4.350 0.002 0.000 0.193 528 E C 1.996 178.387 176.600 -0.349 0.000 0.998 528 E CA 0.239 56.224 56.400 -0.690 0.000 0.851 528 E CB -0.514 28.474 29.700 -1.186 0.000 0.795 528 E HN 0.065 nan 8.360 nan 0.000 0.492 529 V N 2.308 122.104 119.914 -0.197 0.000 2.252 529 V HA -0.221 3.901 4.120 0.002 0.000 0.249 529 V C -0.447 175.340 176.094 -0.512 0.000 1.056 529 V CA 2.568 64.724 62.300 -0.239 0.000 1.022 529 V CB -1.624 30.166 31.823 -0.055 0.000 0.641 529 V HN 0.274 nan 8.190 nan 0.000 0.445 530 P HA -0.155 nan 4.420 nan 0.000 0.216 530 P C 1.280 178.041 177.300 -0.898 0.000 1.150 530 P CA 1.586 64.014 63.100 -1.120 0.000 0.837 530 P CB -0.117 30.895 31.700 -1.147 0.000 0.786 531 Y N -1.179 118.817 120.300 -0.506 0.000 2.220 531 Y HA -0.118 4.433 4.550 0.002 0.000 0.291 531 Y C 2.402 177.998 175.900 -0.506 0.000 1.129 531 Y CA 0.791 58.633 58.100 -0.429 0.000 1.161 531 Y CB -1.415 36.931 38.460 -0.190 0.000 0.997 531 Y HN -0.269 nan 8.280 nan 0.000 0.522 532 V N 0.244 119.906 119.914 -0.420 0.000 2.490 532 V HA -0.263 3.859 4.120 0.002 0.000 0.250 532 V C 1.880 177.760 176.094 -0.356 0.000 1.061 532 V CA 1.555 63.543 62.300 -0.520 0.000 1.064 532 V CB -0.578 30.967 31.823 -0.463 0.000 0.670 532 V HN 0.409 nan 8.190 nan 0.000 0.461 533 L N 0.117 121.111 121.223 -0.383 0.000 2.591 533 L HA 0.299 4.640 4.340 0.002 0.000 0.228 533 L C 1.714 178.356 176.870 -0.381 0.000 1.133 533 L CA 0.747 55.382 54.840 -0.343 0.000 0.880 533 L CB -0.527 41.298 42.059 -0.389 0.000 1.033 533 L HN 0.533 nan 8.230 nan 0.000 0.450 534 G N 0.474 109.000 108.800 -0.457 0.000 2.179 534 G HA2 -0.289 3.673 3.960 0.002 0.000 0.257 534 G HA3 -0.289 3.673 3.960 0.002 0.000 0.257 534 G C 0.871 175.467 174.900 -0.507 0.000 1.010 534 G CA 0.281 45.096 45.100 -0.474 0.000 0.736 534 G HN 0.214 nan 8.290 nan 0.000 0.513 535 I N 0.587 120.773 120.570 -0.640 0.000 2.248 535 I HA -0.121 4.051 4.170 0.002 0.000 0.248 535 I C 0.433 176.130 176.117 -0.701 0.000 1.107 535 I CA 1.679 62.604 61.300 -0.625 0.000 1.373 535 I CB -2.022 35.525 38.000 -0.756 0.000 1.055 535 I HN 0.153 nan 8.210 nan 0.000 0.418 536 P HA -0.125 nan 4.420 nan 0.000 0.218 536 P C 2.103 179.179 177.300 -0.374 0.000 1.148 536 P CA 1.341 63.913 63.100 -0.879 0.000 0.822 536 P CB -0.085 31.099 31.700 -0.861 0.000 0.784 537 M N -1.209 118.182 119.600 -0.348 0.000 2.374 537 M HA -0.041 4.440 4.480 0.002 0.000 0.264 537 M C 1.510 177.726 176.300 -0.140 0.000 1.067 537 M CA 1.421 56.591 55.300 -0.216 0.000 1.103 537 M CB -0.460 32.001 32.600 -0.233 0.000 1.402 537 M HN 0.026 nan 8.290 nan 0.000 0.444 538 I N -3.241 117.240 120.570 -0.148 0.000 3.974 538 I HA 0.504 4.675 4.170 0.002 0.000 0.334 538 I C 0.688 176.783 176.117 -0.036 0.000 1.437 538 I CA -0.369 60.883 61.300 -0.080 0.000 1.113 538 I CB -0.458 37.496 38.000 -0.077 0.000 1.063 538 I HN 0.225 nan 8.210 nan 0.000 0.400 539 G N 2.237 111.024 108.800 -0.022 0.000 2.855 539 G HA2 -0.196 3.766 3.960 0.002 0.000 0.352 539 G HA3 -0.196 3.766 3.960 0.002 0.000 0.352 539 G C -2.846 172.146 174.900 0.153 0.000 1.415 539 G CA -0.909 44.236 45.100 0.075 0.000 0.871 539 G HN 0.266 nan 8.290 nan 0.000 0.543 540 P HA 0.321 nan 4.420 nan 0.000 0.265 540 P C 0.609 177.971 177.300 0.104 0.000 1.193 540 P CA 0.959 64.150 63.100 0.152 0.000 0.765 540 P CB 0.712 32.425 31.700 0.022 0.000 0.823 541 T N -1.619 113.010 114.554 0.127 0.000 2.910 541 T HA 0.339 4.691 4.350 0.002 0.000 0.287 541 T C 1.001 175.720 174.700 0.032 0.000 1.050 541 T CA -0.687 61.460 62.100 0.078 0.000 1.011 541 T CB 1.277 70.208 68.868 0.106 0.000 1.195 541 T HN 0.266 nan 8.240 nan 0.000 0.540 542 E N -0.449 119.758 120.200 0.012 0.000 2.077 542 E HA -0.091 4.261 4.350 0.002 0.000 0.193 542 E C 1.784 178.333 176.600 -0.084 0.000 0.989 542 E CA 0.852 57.241 56.400 -0.018 0.000 0.800 542 E CB -0.180 29.525 29.700 0.008 0.000 0.746 542 E HN 0.450 nan 8.360 nan 0.000 0.452 543 L N -0.296 120.834 121.223 -0.155 0.000 2.109 543 L HA -0.030 4.311 4.340 0.002 0.000 0.207 543 L C 0.246 176.694 176.870 -0.704 0.000 1.086 543 L CA 1.436 55.992 54.840 -0.474 0.000 0.760 543 L CB 0.240 41.861 42.059 -0.730 0.000 0.910 543 L HN -0.068 nan 8.230 nan 0.000 0.437 544 F N 0.786 120.668 119.950 -0.114 0.000 2.453 544 F HA 0.402 4.930 4.527 0.002 0.000 0.358 544 F C -1.619 174.143 175.800 -0.063 0.000 1.129 544 F CA -1.962 55.991 58.000 -0.078 0.000 1.200 544 F CB 0.556 39.526 39.000 -0.051 0.000 1.431 544 F HN -0.030 nan 8.300 nan 0.000 0.503 545 P HA -0.050 nan 4.420 nan 0.000 0.245 545 P C 0.738 177.926 177.300 -0.187 0.000 1.212 545 P CA 0.280 63.338 63.100 -0.070 0.000 0.774 545 P CB -0.012 31.647 31.700 -0.068 0.000 0.999 546 c N 1.899 120.286 118.600 -0.355 0.000 2.657 546 c HA 0.135 4.706 4.570 0.002 0.000 0.420 546 c C 1.070 174.737 174.090 -0.705 0.000 1.323 546 c CA -0.311 55.677 56.329 -0.569 0.000 1.894 546 c CB -1.241 40.807 42.510 -0.769 0.000 2.681 546 c HN 0.211 nan 8.230 nan 0.000 0.613 547 N N 5.301 123.754 118.700 -0.412 0.000 2.739 547 N HA 0.153 4.895 4.740 0.002 0.000 0.266 547 N C -0.632 174.747 175.510 -0.219 0.000 1.168 547 N CA 0.228 53.130 53.050 -0.245 0.000 1.055 547 N CB -0.065 38.347 38.487 -0.124 0.000 1.393 547 N HN 0.510 nan 8.380 nan 0.000 0.514 548 F N 0.771 120.696 119.950 -0.042 0.000 2.607 548 F HA -0.068 4.460 4.527 0.002 0.000 0.374 548 F C 1.854 177.651 175.800 -0.004 0.000 1.104 548 F CA -0.206 57.772 58.000 -0.036 0.000 1.296 548 F CB 0.159 39.105 39.000 -0.089 0.000 1.085 548 F HN 0.195 nan 8.300 nan 0.000 0.584 549 S N 2.602 118.432 115.700 0.218 0.000 2.713 549 S HA 0.353 4.825 4.470 0.002 0.000 0.277 549 S C 1.008 175.690 174.600 0.138 0.000 1.168 549 S CA -0.843 57.443 58.200 0.142 0.000 0.994 549 S CB 1.193 64.470 63.200 0.128 0.000 1.054 549 S HN 0.654 nan 8.310 nan 0.000 0.555 550 K N 0.443 120.902 120.400 0.098 0.000 2.097 550 K HA -0.044 4.277 4.320 0.002 0.000 0.205 550 K C 1.737 178.391 176.600 0.089 0.000 1.050 550 K CA 1.154 57.490 56.287 0.082 0.000 0.938 550 K CB -0.347 32.194 32.500 0.068 0.000 0.718 550 K HN 0.466 nan 8.250 nan 0.000 0.442 551 N N 1.355 120.115 118.700 0.100 0.000 2.244 551 N HA -0.135 4.607 4.740 0.002 0.000 0.183 551 N C 1.181 176.766 175.510 0.124 0.000 1.016 551 N CA 1.122 54.222 53.050 0.083 0.000 0.866 551 N CB -0.143 38.383 38.487 0.063 0.000 0.980 551 N HN 0.199 nan 8.380 nan 0.000 0.430 552 D N 0.306 120.852 120.400 0.243 0.000 2.144 552 D HA -0.058 4.583 4.640 0.002 0.000 0.200 552 D C 2.038 178.436 176.300 0.164 0.000 0.978 552 D CA 0.525 54.759 54.000 0.391 0.000 0.833 552 D CB 0.017 41.102 40.800 0.475 0.000 0.961 552 D HN 0.021 nan 8.370 nan 0.000 0.470 553 V N 1.785 121.731 119.914 0.052 0.000 2.307 553 V HA -0.217 3.904 4.120 0.002 0.000 0.245 553 V C 2.446 178.509 176.094 -0.051 0.000 1.045 553 V CA 1.187 63.450 62.300 -0.061 0.000 1.024 553 V CB -0.433 31.367 31.823 -0.039 0.000 0.651 553 V HN 0.239 nan 8.190 nan 0.000 0.449 554 M N -0.291 119.330 119.600 0.034 0.000 2.080 554 M HA -0.157 4.324 4.480 0.002 0.000 0.260 554 M C 2.210 178.534 176.300 0.039 0.000 1.068 554 M CA 2.060 57.417 55.300 0.095 0.000 1.109 554 M CB -0.731 31.940 32.600 0.117 0.000 1.342 554 M HN 0.327 nan 8.290 nan 0.000 0.405 555 L N -0.225 121.004 121.223 0.009 0.000 2.093 555 L HA -0.151 4.190 4.340 0.002 0.000 0.208 555 L C 2.431 179.249 176.870 -0.085 0.000 1.085 555 L CA 2.158 56.954 54.840 -0.074 0.000 0.755 555 L CB -1.051 40.938 42.059 -0.117 0.000 0.904 555 L HN 0.435 nan 8.230 nan 0.000 0.435 556 S N -0.327 115.379 115.700 0.010 0.000 2.368 556 S HA -0.143 4.329 4.470 0.002 0.000 0.225 556 S C 2.166 176.563 174.600 -0.339 0.000 1.030 556 S CA 1.317 59.449 58.200 -0.114 0.000 0.999 556 S CB -0.121 62.924 63.200 -0.257 0.000 0.844 556 S HN 0.596 nan 8.310 nan 0.000 0.459 557 A N 0.787 123.375 122.820 -0.386 0.000 1.902 557 A HA -0.017 4.304 4.320 0.002 0.000 0.217 557 A C 2.344 179.764 177.584 -0.273 0.000 1.181 557 A CA 1.820 53.520 52.037 -0.562 0.000 0.623 557 A CB -1.064 17.582 19.000 -0.588 0.000 0.818 557 A HN 0.455 nan 8.150 nan 0.000 0.443 558 V N -0.487 119.297 119.914 -0.216 0.000 2.295 558 V HA -0.230 3.892 4.120 0.002 0.000 0.246 558 V C 2.587 178.480 176.094 -0.336 0.000 1.049 558 V CA 2.007 64.091 62.300 -0.360 0.000 1.024 558 V CB -0.713 30.676 31.823 -0.723 0.000 0.648 558 V HN 0.377 nan 8.190 nan 0.000 0.447 559 V N -0.527 119.225 119.914 -0.269 0.000 2.295 559 V HA -0.330 3.792 4.120 0.002 0.000 0.246 559 V C 2.378 178.404 176.094 -0.114 0.000 1.049 559 V CA 2.402 64.586 62.300 -0.194 0.000 1.024 559 V CB -0.556 31.019 31.823 -0.413 0.000 0.648 559 V HN 0.460 nan 8.190 nan 0.000 0.447 560 M N -0.718 118.765 119.600 -0.195 0.000 2.213 560 M HA -0.168 4.313 4.480 0.002 0.000 0.263 560 M C 2.229 178.652 176.300 0.205 0.000 1.062 560 M CA 1.899 57.170 55.300 -0.048 0.000 1.105 560 M CB -0.716 31.756 32.600 -0.213 0.000 1.385 560 M HN 0.370 nan 8.290 nan 0.000 0.417 561 T N -0.358 114.308 114.554 0.187 0.000 2.737 561 T HA -0.143 4.208 4.350 0.002 0.000 0.265 561 T C 1.490 176.304 174.700 0.189 0.000 1.038 561 T CA 1.302 63.501 62.100 0.165 0.000 1.144 561 T CB -0.302 68.584 68.868 0.031 0.000 0.866 561 T HN 0.259 nan 8.240 nan 0.000 0.434 562 Y N -0.022 120.443 120.300 0.274 0.000 2.145 562 Y HA -0.049 4.502 4.550 0.002 0.000 0.286 562 Y C 2.382 178.507 175.900 0.375 0.000 1.145 562 Y CA 0.237 58.557 58.100 0.367 0.000 1.148 562 Y CB -0.671 38.150 38.460 0.603 0.000 0.981 562 Y HN 0.330 nan 8.280 nan 0.000 0.507 563 W N 0.442 121.867 121.300 0.209 0.000 2.355 563 W HA -0.240 4.421 4.660 0.002 0.000 0.309 563 W C 2.465 179.031 176.519 0.079 0.000 1.206 563 W CA 2.016 59.411 57.345 0.085 0.000 1.284 563 W CB -0.597 28.860 29.460 -0.006 0.000 1.145 563 W HN 0.214 nan 8.180 nan 0.000 0.502 564 T N -2.447 112.286 114.554 0.299 0.000 2.985 564 T HA -0.113 4.238 4.350 0.002 0.000 0.266 564 T C 1.394 176.162 174.700 0.114 0.000 1.076 564 T CA 1.100 63.294 62.100 0.157 0.000 1.135 564 T CB -0.494 68.451 68.868 0.128 0.000 0.890 564 T HN -0.093 nan 8.240 nan 0.000 0.480 565 N N 0.890 119.679 118.700 0.148 0.000 2.142 565 N HA 0.028 4.769 4.740 0.002 0.000 0.186 565 N C 1.307 176.854 175.510 0.062 0.000 1.023 565 N CA 0.860 53.968 53.050 0.097 0.000 0.852 565 N CB -0.702 37.866 38.487 0.136 0.000 0.998 565 N HN 0.452 nan 8.380 nan 0.000 0.424 566 F N 1.615 121.509 119.950 -0.093 0.000 2.126 566 F HA -0.126 4.402 4.527 0.002 0.000 0.299 566 F C 2.132 177.854 175.800 -0.129 0.000 1.096 566 F CA 1.440 59.318 58.000 -0.204 0.000 1.255 566 F CB -0.529 38.263 39.000 -0.347 0.000 0.997 566 F HN 0.046 nan 8.300 nan 0.000 0.479 567 A N 0.144 122.928 122.820 -0.059 0.000 1.902 567 A HA -0.212 4.109 4.320 0.002 0.000 0.217 567 A C 2.228 179.732 177.584 -0.133 0.000 1.181 567 A CA 1.949 53.910 52.037 -0.126 0.000 0.623 567 A CB -0.648 18.333 19.000 -0.032 0.000 0.818 567 A HN 0.484 nan 8.150 nan 0.000 0.443 568 K N -1.161 119.192 120.400 -0.078 0.000 2.103 568 K HA -0.059 4.263 4.320 0.002 0.000 0.204 568 K C 1.660 178.208 176.600 -0.086 0.000 1.052 568 K CA 1.682 57.932 56.287 -0.060 0.000 0.945 568 K CB -0.053 32.432 32.500 -0.023 0.000 0.722 568 K HN 0.705 nan 8.250 nan 0.000 0.443 569 T N -5.385 109.095 114.554 -0.124 0.000 3.009 569 T HA 0.249 4.600 4.350 0.002 0.000 0.267 569 T C 1.199 175.791 174.700 -0.181 0.000 0.942 569 T CA 0.285 62.316 62.100 -0.115 0.000 0.883 569 T CB 1.093 69.928 68.868 -0.056 0.000 1.192 569 T HN 0.244 nan 8.240 nan 0.000 0.524 570 G N 1.347 109.927 108.800 -0.367 0.000 2.157 570 G HA2 -0.164 3.797 3.960 0.002 0.000 0.248 570 G HA3 -0.164 3.797 3.960 0.002 0.000 0.248 570 G C -0.361 174.424 174.900 -0.192 0.000 0.979 570 G CA 0.182 44.972 45.100 -0.516 0.000 0.650 570 G HN 0.797 nan 8.290 nan 0.000 0.529 571 D N -0.378 119.943 120.400 -0.133 0.000 2.620 571 D HA 0.515 5.157 4.640 0.002 0.000 0.252 571 D C -1.514 174.702 176.300 -0.139 0.000 1.207 571 D CA -1.976 51.947 54.000 -0.130 0.000 0.884 571 D CB 1.896 42.700 40.800 0.006 0.000 1.262 571 D HN -0.019 nan 8.370 nan 0.000 0.552 572 P HA -0.037 nan 4.420 nan 0.000 0.223 572 P C 0.665 178.107 177.300 0.238 0.000 1.144 572 P CA 0.762 63.814 63.100 -0.081 0.000 0.783 572 P CB 0.348 31.770 31.700 -0.463 0.000 0.771 573 N N -1.609 117.183 118.700 0.153 0.000 2.373 573 N HA 0.028 4.769 4.740 0.002 0.000 0.181 573 N C 0.403 175.992 175.510 0.133 0.000 1.082 573 N CA 0.566 53.750 53.050 0.222 0.000 0.885 573 N CB 0.219 38.839 38.487 0.222 0.000 0.977 573 N HN 0.252 nan 8.380 nan 0.000 0.462 574 Q N 0.100 119.951 119.800 0.085 0.000 2.377 574 Q HA 0.342 4.683 4.340 0.002 0.000 0.271 574 Q C -1.976 174.046 176.000 0.036 0.000 1.077 574 Q CA -1.647 54.188 55.803 0.054 0.000 0.820 574 Q CB 2.700 31.462 28.738 0.040 0.000 1.347 574 Q HN 0.011 nan 8.270 nan 0.000 0.444 575 P HA 0.073 nan 4.420 nan 0.000 0.264 575 P C 0.065 177.377 177.300 0.021 0.000 1.259 575 P CA 0.145 63.259 63.100 0.022 0.000 0.841 575 P CB 0.830 32.536 31.700 0.010 0.000 1.232 576 V N 3.495 123.421 119.914 0.019 0.000 2.408 576 V HA 0.230 4.351 4.120 0.002 0.000 0.267 576 V C -2.124 173.980 176.094 0.017 0.000 1.047 576 V CA -1.629 60.675 62.300 0.006 0.000 0.937 576 V CB 0.461 32.275 31.823 -0.016 0.000 0.999 576 V HN 0.033 nan 8.190 nan 0.000 0.472 577 P HA 0.154 nan 4.420 nan 0.000 0.272 577 P C -0.480 176.821 177.300 0.001 0.000 1.230 577 P CA -0.439 62.675 63.100 0.022 0.000 0.788 577 P CB 0.428 32.140 31.700 0.020 0.000 0.949 578 Q N 2.256 122.053 119.800 -0.006 0.000 2.553 578 Q HA 0.189 4.530 4.340 0.002 0.000 0.221 578 Q C -0.501 175.472 176.000 -0.045 0.000 1.219 578 Q CA 0.449 56.227 55.803 -0.040 0.000 0.955 578 Q CB -0.042 28.675 28.738 -0.036 0.000 1.399 578 Q HN 0.414 nan 8.270 nan 0.000 0.551 579 D N 0.487 120.849 120.400 -0.063 0.000 2.442 579 D HA 0.359 5.000 4.640 0.002 0.000 0.254 579 D C -0.260 175.869 176.300 -0.285 0.000 1.069 579 D CA -0.432 53.503 54.000 -0.108 0.000 1.017 579 D CB 1.350 42.119 40.800 -0.052 0.000 1.172 579 D HN 0.052 nan 8.370 nan 0.000 0.561 580 T N 1.252 115.648 114.554 -0.265 0.000 2.743 580 T HA 0.401 4.753 4.350 0.002 0.000 0.292 580 T C 0.149 174.740 174.700 -0.181 0.000 0.972 580 T CA -0.554 61.325 62.100 -0.369 0.000 0.967 580 T CB 0.914 69.639 68.868 -0.239 0.000 0.926 580 T HN 0.086 nan 8.240 nan 0.000 0.459 581 K N 1.422 121.849 120.400 0.044 0.000 2.395 581 K HA 0.481 4.802 4.320 0.002 0.000 0.245 581 K C 0.238 176.888 176.600 0.084 0.000 1.017 581 K CA -1.015 55.310 56.287 0.062 0.000 0.852 581 K CB 1.144 33.763 32.500 0.198 0.000 1.311 581 K HN 0.239 nan 8.250 nan 0.000 0.452 582 F N 0.777 120.800 119.950 0.122 0.000 2.202 582 F HA -0.184 4.345 4.527 0.002 0.000 0.301 582 F C 2.157 178.006 175.800 0.081 0.000 1.082 582 F CA 0.960 59.011 58.000 0.085 0.000 1.313 582 F CB -0.418 38.612 39.000 0.050 0.000 1.024 582 F HN 0.492 nan 8.300 nan 0.000 0.495 583 I N -0.091 120.619 120.570 0.234 0.000 2.335 583 I HA -0.316 3.855 4.170 0.002 0.000 0.251 583 I C 2.183 178.291 176.117 -0.016 0.000 1.129 583 I CA 1.842 63.191 61.300 0.082 0.000 1.402 583 I CB -0.558 37.469 38.000 0.044 0.000 1.069 583 I HN 0.112 nan 8.210 nan 0.000 0.424 584 H N 0.374 119.482 119.070 0.064 0.000 2.457 584 H HA -0.056 4.501 4.556 0.002 0.000 0.294 584 H C 1.729 177.072 175.328 0.025 0.000 1.064 584 H CA 1.982 58.042 56.048 0.020 0.000 1.330 584 H CB -0.331 29.435 29.762 0.007 0.000 1.395 584 H HN 0.523 nan 8.280 nan 0.000 0.541 585 T N -3.490 111.165 114.554 0.169 0.000 9.266 585 T HA -0.297 4.054 4.350 0.002 0.000 0.342 585 T C 0.360 175.122 174.700 0.103 0.000 1.919 585 T CA 1.690 63.867 62.100 0.128 0.000 2.973 585 T CB -1.471 67.451 68.868 0.089 0.000 2.373 585 T HN 0.451 nan 8.240 nan 0.000 1.071 586 K N 1.065 121.526 120.400 0.102 0.000 2.533 586 K HA 0.597 4.918 4.320 0.002 0.000 0.272 586 K C -3.171 173.446 176.600 0.028 0.000 0.985 586 K CA -2.501 53.821 56.287 0.059 0.000 0.876 586 K CB 2.133 34.666 32.500 0.055 0.000 1.452 586 K HN -0.059 nan 8.250 nan 0.000 0.439 587 P HA -0.064 nan 4.420 nan 0.000 0.262 587 P C -0.905 176.363 177.300 -0.054 0.000 1.182 587 P CA 0.073 63.143 63.100 -0.050 0.000 0.761 587 P CB 0.292 31.970 31.700 -0.037 0.000 0.795 588 N N 3.340 121.957 118.700 -0.137 0.000 2.399 588 N HA 0.010 4.752 4.740 0.002 0.000 0.259 588 N C 0.749 176.270 175.510 0.019 0.000 1.160 588 N CA 0.155 53.141 53.050 -0.106 0.000 0.946 588 N CB 0.159 38.457 38.487 -0.316 0.000 1.156 588 N HN 0.220 nan 8.380 nan 0.000 0.489 589 R N 2.559 123.123 120.500 0.106 0.000 2.339 589 R HA -0.002 4.340 4.340 0.002 0.000 0.199 589 R C 0.235 176.488 176.300 -0.078 0.000 1.018 589 R CA 0.742 56.835 56.100 -0.010 0.000 1.036 589 R CB 0.069 30.308 30.300 -0.102 0.000 0.899 589 R HN 0.475 nan 8.270 nan 0.000 0.473 590 F N 0.398 120.325 119.950 -0.039 0.000 2.664 590 F HA 0.188 4.716 4.527 0.002 0.000 0.303 590 F C 1.598 177.401 175.800 0.006 0.000 1.092 590 F CA -0.391 57.617 58.000 0.013 0.000 1.305 590 F CB 0.119 39.152 39.000 0.055 0.000 1.054 590 F HN -0.057 nan 8.300 nan 0.000 0.565 591 E N 0.545 120.812 120.200 0.112 0.000 2.114 591 E HA -0.208 4.143 4.350 0.002 0.000 0.199 591 E C 0.966 177.605 176.600 0.066 0.000 1.008 591 E CA 1.350 57.781 56.400 0.052 0.000 0.810 591 E CB -0.035 29.663 29.700 -0.004 0.000 0.739 591 E HN 0.322 nan 8.360 nan 0.000 0.456 592 E N 0.186 120.418 120.200 0.053 0.000 2.496 592 E HA 0.102 4.454 4.350 0.002 0.000 0.200 592 E C -0.727 175.917 176.600 0.074 0.000 1.016 592 E CA -0.001 56.429 56.400 0.051 0.000 0.962 592 E CB 1.021 30.730 29.700 0.015 0.000 1.071 592 E HN -0.047 nan 8.360 nan 0.000 0.457 593 V N 1.587 121.583 119.914 0.137 0.000 2.275 593 V HA 0.446 4.567 4.120 0.002 0.000 0.272 593 V C 0.163 176.435 176.094 0.296 0.000 1.028 593 V CA -0.932 61.472 62.300 0.172 0.000 0.810 593 V CB 1.000 32.914 31.823 0.153 0.000 1.043 593 V HN 0.143 nan 8.190 nan 0.000 0.453 594 A N 5.115 128.078 122.820 0.239 0.000 2.320 594 A HA 0.443 4.765 4.320 0.002 0.000 0.287 594 A C -0.482 177.310 177.584 0.348 0.000 1.181 594 A CA -0.417 51.800 52.037 0.301 0.000 0.831 594 A CB 0.294 19.425 19.000 0.219 0.000 1.102 594 A HN 0.849 nan 8.150 nan 0.000 0.513 595 W N 4.782 126.185 121.300 0.171 0.000 2.497 595 W HA 0.306 4.967 4.660 0.002 0.000 0.354 595 W C -0.423 176.241 176.519 0.240 0.000 1.111 595 W CA -0.445 56.966 57.345 0.110 0.000 1.510 595 W CB -0.211 29.190 29.460 -0.098 0.000 1.466 595 W HN 0.658 nan 8.180 nan 0.000 0.409 596 T N 6.428 121.311 114.554 0.548 0.000 2.926 596 T HA 0.210 4.561 4.350 0.002 0.000 0.307 596 T C 0.687 175.576 174.700 0.316 0.000 1.059 596 T CA -0.320 61.996 62.100 0.360 0.000 1.122 596 T CB 0.796 69.792 68.868 0.213 0.000 0.972 596 T HN 0.193 nan 8.240 nan 0.000 0.545 597 R N 0.872 121.412 120.500 0.068 0.000 2.679 597 R HA 0.127 4.468 4.340 0.002 0.000 0.268 597 R C -0.396 175.871 176.300 -0.054 0.000 1.044 597 R CA -0.260 55.655 56.100 -0.308 0.000 1.105 597 R CB 0.266 30.377 30.300 -0.315 0.000 0.989 597 R HN 0.622 nan 8.270 nan 0.000 0.447 598 Y N 1.488 121.672 120.300 -0.193 0.000 2.299 598 Y HA 0.206 4.757 4.550 0.002 0.000 0.326 598 Y C -0.312 175.565 175.900 -0.037 0.000 1.164 598 Y CA -0.066 58.019 58.100 -0.025 0.000 1.234 598 Y CB 1.011 39.514 38.460 0.072 0.000 1.219 598 Y HN 0.648 nan 8.280 nan 0.000 0.497 599 S N 4.057 119.531 115.700 -0.377 0.000 2.569 599 S HA 0.202 4.673 4.470 0.002 0.000 0.280 599 S C 0.184 174.524 174.600 -0.434 0.000 1.111 599 S CA -0.921 57.149 58.200 -0.217 0.000 0.887 599 S CB 1.872 64.993 63.200 -0.133 0.000 1.095 599 S HN 0.888 nan 8.310 nan 0.000 0.476 600 Q N 0.568 120.285 119.800 -0.139 0.000 2.291 600 Q HA -0.074 4.268 4.340 0.002 0.000 0.205 600 Q C 1.656 177.606 176.000 -0.084 0.000 0.970 600 Q CA 0.982 56.736 55.803 -0.082 0.000 0.876 600 Q CB 0.014 28.775 28.738 0.038 0.000 0.935 600 Q HN 0.660 nan 8.270 nan 0.000 0.455 601 K N 0.328 120.676 120.400 -0.088 0.000 2.067 601 K HA -0.090 4.232 4.320 0.002 0.000 0.203 601 K C 0.893 177.492 176.600 -0.003 0.000 1.048 601 K CA 1.401 57.673 56.287 -0.026 0.000 0.954 601 K CB 0.289 32.774 32.500 -0.025 0.000 0.737 601 K HN 0.267 nan 8.250 nan 0.000 0.444 602 D N 0.605 120.924 120.400 -0.134 0.000 2.355 602 D HA -0.023 4.618 4.640 0.002 0.000 0.206 602 D C -0.086 175.909 176.300 -0.507 0.000 1.010 602 D CA 0.117 53.992 54.000 -0.209 0.000 0.875 602 D CB 0.309 41.020 40.800 -0.148 0.000 0.966 602 D HN 0.195 nan 8.370 nan 0.000 0.512 603 Q N 0.722 120.167 119.800 -0.592 0.000 2.416 603 Q HA -0.183 4.159 4.340 0.002 0.000 0.319 603 Q C -0.419 175.368 176.000 -0.354 0.000 1.318 603 Q CA 0.147 55.447 55.803 -0.837 0.000 0.915 603 Q CB -1.682 26.749 28.738 -0.511 0.000 1.184 603 Q HN 0.408 nan 8.270 nan 0.000 0.444 604 L N 1.397 122.502 121.223 -0.197 0.000 2.416 604 L HA 0.364 4.705 4.340 0.002 0.000 0.272 604 L C 0.250 177.350 176.870 0.383 0.000 1.161 604 L CA -0.243 54.632 54.840 0.058 0.000 0.845 604 L CB 0.051 42.131 42.059 0.036 0.000 1.119 604 L HN 0.226 nan 8.230 nan 0.000 0.464 605 Y N 1.805 122.247 120.300 0.236 0.000 2.588 605 Y HA 0.654 5.205 4.550 0.002 0.000 0.343 605 Y C -1.226 174.764 175.900 0.151 0.000 1.065 605 Y CA -1.843 56.477 58.100 0.366 0.000 1.038 605 Y CB 1.236 39.956 38.460 0.433 0.000 1.297 605 Y HN 0.310 nan 8.280 nan 0.000 0.467 606 L N 3.166 124.380 121.223 -0.015 0.000 2.265 606 L HA 0.382 4.724 4.340 0.002 0.000 0.288 606 L C -0.686 176.109 176.870 -0.125 0.000 1.058 606 L CA -0.283 54.311 54.840 -0.411 0.000 0.809 606 L CB 0.146 41.429 42.059 -1.293 0.000 1.179 606 L HN 0.881 nan 8.230 nan 0.000 0.429 607 H N 5.446 124.370 119.070 -0.244 0.000 2.846 607 H HA 0.389 4.946 4.556 0.002 0.000 0.278 607 H C -0.577 174.698 175.328 -0.088 0.000 1.117 607 H CA -0.216 55.764 56.048 -0.114 0.000 1.406 607 H CB 0.186 29.818 29.762 -0.217 0.000 1.445 607 H HN 0.645 nan 8.280 nan 0.000 0.469 608 I N 6.271 126.703 120.570 -0.231 0.000 2.308 608 I HA 0.379 4.550 4.170 0.002 0.000 0.293 608 I C 0.872 176.797 176.117 -0.320 0.000 1.078 608 I CA 0.273 61.485 61.300 -0.146 0.000 1.292 608 I CB 0.513 38.377 38.000 -0.227 0.000 1.423 608 I HN 0.789 nan 8.210 nan 0.000 0.493 609 G N 4.745 113.487 108.800 -0.097 0.000 2.554 609 G HA2 0.356 4.317 3.960 0.002 0.000 0.306 609 G HA3 0.356 4.317 3.960 0.002 0.000 0.306 609 G C 0.000 174.846 174.900 -0.091 0.000 1.320 609 G CA -0.719 44.320 45.100 -0.100 0.000 0.800 609 G HN 0.387 nan 8.290 nan 0.000 0.481 610 L N -0.532 120.634 121.223 -0.095 0.000 2.552 610 L HA 0.210 4.552 4.340 0.002 0.000 0.227 610 L C 1.006 177.808 176.870 -0.113 0.000 1.146 610 L CA 0.912 55.683 54.840 -0.115 0.000 0.858 610 L CB -0.122 41.890 42.059 -0.077 0.000 0.969 610 L HN 0.236 nan 8.230 nan 0.000 0.451 611 K N 1.000 121.350 120.400 -0.084 0.000 2.877 611 K HA 0.269 4.590 4.320 0.002 0.000 0.176 611 K C -2.382 174.122 176.600 -0.161 0.000 1.075 611 K CA -1.432 54.781 56.287 -0.122 0.000 0.939 611 K CB 0.984 33.439 32.500 -0.076 0.000 1.237 611 K HN -0.067 nan 8.250 nan 0.000 0.607 612 P HA 0.128 nan 4.420 nan 0.000 0.275 612 P C -0.743 176.367 177.300 -0.317 0.000 1.228 612 P CA -0.138 62.710 63.100 -0.419 0.000 0.786 612 P CB 0.916 31.855 31.700 -1.270 0.000 0.927 613 R N -0.572 119.797 120.500 -0.218 0.000 3.033 613 R HA 0.444 4.785 4.340 0.002 0.000 0.284 613 R C -1.742 174.442 176.300 -0.193 0.000 0.997 613 R CA -1.076 54.913 56.100 -0.184 0.000 0.851 613 R CB -0.089 30.099 30.300 -0.186 0.000 1.297 613 R HN 0.069 nan 8.270 nan 0.000 0.518 614 V N 2.088 121.902 119.914 -0.167 0.000 2.461 614 V HA 0.355 4.477 4.120 0.002 0.000 0.275 614 V C 0.056 175.977 176.094 -0.288 0.000 1.047 614 V CA -0.042 62.131 62.300 -0.211 0.000 0.955 614 V CB 1.128 32.909 31.823 -0.069 0.000 0.988 614 V HN 0.614 nan 8.190 nan 0.000 0.471 615 K N 3.590 123.657 120.400 -0.554 0.000 2.279 615 K HA 0.718 5.040 4.320 0.002 0.000 0.238 615 K C -0.724 175.688 176.600 -0.314 0.000 1.084 615 K CA -0.933 55.070 56.287 -0.474 0.000 0.885 615 K CB 2.026 34.199 32.500 -0.545 0.000 1.319 615 K HN 0.838 nan 8.250 nan 0.000 0.494 616 E N 0.128 120.338 120.200 0.018 0.000 2.343 616 E HA 0.288 4.639 4.350 0.002 0.000 0.270 616 E C -1.057 175.690 176.600 0.244 0.000 0.895 616 E CA -0.881 55.548 56.400 0.048 0.000 0.767 616 E CB 1.274 30.887 29.700 -0.144 0.000 1.248 616 E HN 0.555 nan 8.360 nan 0.000 0.440 617 H N 0.391 119.611 119.070 0.250 0.000 2.680 617 H HA -0.235 4.323 4.556 0.002 0.000 0.328 617 H C -0.930 174.474 175.328 0.126 0.000 1.139 617 H CA 0.648 56.774 56.048 0.130 0.000 1.124 617 H CB -1.968 27.833 29.762 0.065 0.000 1.584 617 H HN 0.562 nan 8.280 nan 0.000 0.410 618 Y N 2.782 123.025 120.300 -0.095 0.000 2.802 618 Y HA -0.079 4.472 4.550 0.002 0.000 0.333 618 Y C 1.202 177.075 175.900 -0.044 0.000 1.244 618 Y CA 0.640 58.562 58.100 -0.297 0.000 1.558 618 Y CB 0.239 38.249 38.460 -0.749 0.000 1.233 618 Y HN 0.498 nan 8.280 nan 0.000 0.547 619 R N 3.201 123.412 120.500 -0.482 0.000 3.266 619 R HA -0.309 4.032 4.340 0.002 0.000 0.245 619 R C 1.359 177.592 176.300 -0.112 0.000 0.941 619 R CA 0.346 56.245 56.100 -0.336 0.000 0.638 619 R CB -1.600 28.399 30.300 -0.502 0.000 1.019 619 R HN 0.816 nan 8.270 nan 0.000 0.462 620 A N 0.669 123.471 122.820 -0.031 0.000 1.927 620 A HA -0.301 4.021 4.320 0.002 0.000 0.220 620 A C 1.806 179.377 177.584 -0.022 0.000 1.185 620 A CA 2.057 54.097 52.037 0.006 0.000 0.639 620 A CB -0.397 18.612 19.000 0.014 0.000 0.820 620 A HN 0.720 nan 8.150 nan 0.000 0.451 621 N N -0.632 118.041 118.700 -0.045 0.000 2.058 621 N HA -0.154 4.588 4.740 0.002 0.000 0.191 621 N C 1.672 177.140 175.510 -0.071 0.000 1.037 621 N CA 1.402 54.413 53.050 -0.064 0.000 0.848 621 N CB -0.126 38.313 38.487 -0.079 0.000 1.021 621 N HN 0.253 nan 8.380 nan 0.000 0.422 622 K N 0.876 121.241 120.400 -0.058 0.000 2.148 622 K HA -0.015 4.307 4.320 0.002 0.000 0.204 622 K C 2.087 178.773 176.600 0.143 0.000 1.050 622 K CA 0.543 56.827 56.287 -0.006 0.000 0.942 622 K CB -0.580 31.977 32.500 0.095 0.000 0.724 622 K HN 0.103 nan 8.250 nan 0.000 0.446 623 V N 2.510 122.503 119.914 0.133 0.000 2.358 623 V HA -0.211 3.910 4.120 0.002 0.000 0.246 623 V C 1.964 178.141 176.094 0.137 0.000 1.047 623 V CA 1.557 63.965 62.300 0.180 0.000 1.035 623 V CB -0.428 31.463 31.823 0.114 0.000 0.658 623 V HN 0.346 nan 8.190 nan 0.000 0.452 624 N N -0.070 118.663 118.700 0.054 0.000 2.331 624 N HA -0.092 4.649 4.740 0.002 0.000 0.180 624 N C 1.741 177.245 175.510 -0.010 0.000 1.019 624 N CA 1.082 54.147 53.050 0.025 0.000 0.881 624 N CB -0.098 38.383 38.487 -0.010 0.000 0.972 624 N HN 0.404 nan 8.380 nan 0.000 0.435 625 L N 0.007 121.182 121.223 -0.079 0.000 2.017 625 L HA -0.062 4.279 4.340 0.002 0.000 0.208 625 L C 1.852 178.597 176.870 -0.208 0.000 1.073 625 L CA 1.648 56.355 54.840 -0.221 0.000 0.745 625 L CB -0.787 41.022 42.059 -0.416 0.000 0.894 625 L HN 0.127 nan 8.230 nan 0.000 0.432 626 W N -0.715 120.619 121.300 0.058 0.000 2.418 626 W HA -0.033 4.628 4.660 0.002 0.000 0.292 626 W C 2.297 178.834 176.519 0.030 0.000 1.213 626 W CA 0.614 57.990 57.345 0.052 0.000 1.283 626 W CB -0.100 29.376 29.460 0.027 0.000 1.119 626 W HN 0.088 nan 8.180 nan 0.000 0.542 627 L N -0.540 120.824 121.223 0.235 0.000 2.307 627 L HA 0.022 4.364 4.340 0.002 0.000 0.211 627 L C 2.063 178.999 176.870 0.110 0.000 1.099 627 L CA 0.878 55.809 54.840 0.151 0.000 0.816 627 L CB -0.348 41.782 42.059 0.118 0.000 0.952 627 L HN 0.001 nan 8.230 nan 0.000 0.455 628 E N -0.427 119.821 120.200 0.079 0.000 2.290 628 E HA -0.027 4.324 4.350 0.002 0.000 0.195 628 E C 1.846 178.475 176.600 0.049 0.000 0.938 628 E CA 0.169 56.602 56.400 0.054 0.000 1.018 628 E CB -0.117 29.595 29.700 0.020 0.000 1.042 628 E HN 0.097 nan 8.360 nan 0.000 0.483 629 L N 1.899 123.123 121.223 0.001 0.000 2.027 629 L HA -0.091 4.250 4.340 0.002 0.000 0.206 629 L C 2.319 179.204 176.870 0.026 0.000 1.074 629 L CA 1.308 56.137 54.840 -0.018 0.000 0.745 629 L CB -0.448 41.561 42.059 -0.084 0.000 0.898 629 L HN -0.086 nan 8.230 nan 0.000 0.433 630 V N 0.568 120.474 119.914 -0.014 0.000 2.282 630 V HA -0.231 3.890 4.120 0.002 0.000 0.249 630 V C -0.078 176.073 176.094 0.095 0.000 1.057 630 V CA 2.399 64.689 62.300 -0.016 0.000 1.032 630 V CB -1.722 30.092 31.823 -0.016 0.000 0.645 630 V HN 0.359 nan 8.190 nan 0.000 0.447 631 P HA -0.194 nan 4.420 nan 0.000 0.216 631 P C 1.700 179.102 177.300 0.169 0.000 1.150 631 P CA 1.552 64.772 63.100 0.199 0.000 0.837 631 P CB -0.177 31.624 31.700 0.168 0.000 0.786 632 H N 0.021 119.129 119.070 0.062 0.000 2.321 632 H HA -0.047 4.510 4.556 0.002 0.000 0.300 632 H C 1.762 177.118 175.328 0.046 0.000 1.087 632 H CA 1.374 57.447 56.048 0.041 0.000 1.319 632 H CB -0.632 29.140 29.762 0.017 0.000 1.379 632 H HN 0.057 nan 8.280 nan 0.000 0.501 633 L N -0.422 120.926 121.223 0.209 0.000 2.093 633 L HA -0.160 4.181 4.340 0.002 0.000 0.208 633 L C 2.767 179.714 176.870 0.128 0.000 1.085 633 L CA 1.238 56.165 54.840 0.144 0.000 0.755 633 L CB -0.777 41.332 42.059 0.083 0.000 0.904 633 L HN 0.412 nan 8.230 nan 0.000 0.435 634 H N 0.287 119.347 119.070 -0.017 0.000 2.387 634 H HA -0.201 4.357 4.556 0.002 0.000 0.299 634 H C 1.913 177.241 175.328 0.001 0.000 1.090 634 H CA 1.499 57.509 56.048 -0.063 0.000 1.332 634 H CB 0.341 30.076 29.762 -0.044 0.000 1.386 634 H HN 0.271 nan 8.280 nan 0.000 0.516 635 N N 0.409 119.102 118.700 -0.011 0.000 2.571 635 N HA -0.054 4.688 4.740 0.002 0.000 0.189 635 N C 1.596 177.072 175.510 -0.057 0.000 1.154 635 N CA 0.148 53.143 53.050 -0.091 0.000 0.907 635 N CB -0.114 38.304 38.487 -0.114 0.000 0.977 635 N HN 0.373 nan 8.380 nan 0.000 0.449 636 L N -1.117 120.100 121.223 -0.010 0.000 2.291 636 L HA 0.049 4.390 4.340 0.002 0.000 0.214 636 L C 0.265 177.156 176.870 0.036 0.000 1.120 636 L CA 0.546 55.386 54.840 -0.001 0.000 0.799 636 L CB -0.194 41.881 42.059 0.027 0.000 0.925 636 L HN 0.186 nan 8.230 nan 0.000 0.446 637 N N -1.171 117.589 118.700 0.099 0.000 2.405 637 N HA 0.257 4.999 4.740 0.002 0.000 0.285 637 N C -1.205 174.365 175.510 0.101 0.000 1.262 637 N CA -0.597 52.485 53.050 0.053 0.000 0.773 637 N CB 1.846 40.303 38.487 -0.051 0.000 1.490 637 N HN -0.151 nan 8.380 nan 0.000 0.486 638 D N 0.492 120.900 120.400 0.012 0.000 2.210 638 D HA 0.284 4.925 4.640 0.002 0.000 0.249 638 D C -0.350 175.958 176.300 0.014 0.000 1.078 638 D CA 0.312 54.347 54.000 0.058 0.000 0.875 638 D CB 1.135 41.957 40.800 0.037 0.000 1.175 638 D HN 0.322 nan 8.370 nan 0.000 0.440 639 H N 0.973 120.066 119.070 0.037 0.000 2.747 639 H HA 0.323 4.880 4.556 0.002 0.000 0.371 639 H C -0.281 175.106 175.328 0.098 0.000 1.161 639 H CA -0.672 55.403 56.048 0.046 0.000 1.167 639 H CB 2.530 32.337 29.762 0.074 0.000 1.732 639 H HN 0.564 nan 8.280 nan 0.000 0.544 640 H N -0.077 119.061 119.070 0.114 0.000 2.961 640 H HA 0.344 4.902 4.556 0.002 0.000 0.371 640 H C -1.210 174.105 175.328 -0.021 0.000 1.190 640 H CA -0.753 55.334 56.048 0.065 0.000 1.138 640 H CB 1.416 31.164 29.762 -0.024 0.000 1.816 640 H HN 0.612 nan 8.280 nan 0.000 0.551 641 H N 0.186 119.262 119.070 0.011 0.000 2.585 641 H HA 0.496 5.054 4.556 0.002 0.000 0.338 641 H C 0.108 175.337 175.328 -0.166 0.000 1.295 641 H CA -0.220 55.817 56.048 -0.018 0.000 1.356 641 H CB 1.061 30.807 29.762 -0.026 0.000 1.736 641 H HN 0.547 nan 8.280 nan 0.000 0.629 642 H N 0.000 119.264 119.070 0.323 0.000 2.539 642 H HA 0.000 4.557 4.556 0.002 0.000 0.296 642 H CA 0.000 56.163 56.048 0.192 0.000 1.023 642 H CB 0.000 29.845 29.762 0.138 0.000 1.292 642 H HN 0.000 nan 8.280 nan 0.000 0.496