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_D 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 0.000 176.322 176.300 0.037 0.000 2.045 52 D CA 0.000 54.010 54.000 0.016 0.000 0.868 52 D CB 0.000 40.812 40.800 0.020 0.000 0.688 53 P HA 0.236 nan 4.420 nan 0.000 0.263 53 P C -0.599 176.805 177.300 0.174 0.000 1.345 53 P CA 0.153 63.300 63.100 0.079 0.000 1.119 53 P CB 0.107 31.783 31.700 -0.041 0.000 1.363 54 L N 2.942 124.270 121.223 0.175 0.000 2.329 54 L HA 0.628 4.970 4.340 0.002 0.000 0.279 54 L C -0.225 176.721 176.870 0.126 0.000 1.014 54 L CA -1.036 53.911 54.840 0.178 0.000 0.814 54 L CB 2.199 44.317 42.059 0.099 0.000 1.257 54 L HN -0.028 nan 8.230 nan 0.000 0.424 55 V N 1.147 121.107 119.914 0.076 0.000 2.686 55 V HA 0.378 4.499 4.120 0.002 0.000 0.306 55 V C -0.287 175.695 176.094 -0.187 0.000 1.065 55 V CA -0.494 61.690 62.300 -0.193 0.000 0.894 55 V CB 2.426 33.837 31.823 -0.687 0.000 1.004 55 V HN 0.742 nan 8.190 nan 0.000 0.424 56 T N 3.581 117.968 114.554 -0.277 0.000 2.733 56 T HA 0.515 4.866 4.350 0.002 0.000 0.294 56 T C 0.331 174.656 174.700 -0.625 0.000 0.956 56 T CA -0.261 61.645 62.100 -0.323 0.000 0.987 56 T CB 1.034 69.713 68.868 -0.315 0.000 0.920 56 T HN 0.954 nan 8.240 nan 0.000 0.470 57 T N 0.735 115.039 114.554 -0.416 0.000 2.893 57 T HA 0.341 4.692 4.350 0.002 0.000 0.279 57 T C 1.265 175.658 174.700 -0.511 0.000 0.991 57 T CA -0.908 60.940 62.100 -0.420 0.000 0.950 57 T CB 0.746 69.745 68.868 0.218 0.000 1.223 57 T HN 0.229 nan 8.240 nan 0.000 0.585 58 N N -0.437 118.052 118.700 -0.352 0.000 2.453 58 N HA 0.048 4.789 4.740 0.002 0.000 0.183 58 N C 0.662 175.714 175.510 -0.763 0.000 1.041 58 N CA 0.760 53.491 53.050 -0.532 0.000 0.900 58 N CB -0.423 37.716 38.487 -0.580 0.000 0.961 58 N HN 0.591 nan 8.380 nan 0.000 0.443 59 F N -0.568 119.204 119.950 -0.297 0.000 2.704 59 F HA 0.404 4.932 4.527 0.002 0.000 0.304 59 F C 1.452 176.518 175.800 -1.223 0.000 1.094 59 F CA 0.033 57.691 58.000 -0.571 0.000 1.275 59 F CB 0.597 39.357 39.000 -0.401 0.000 1.073 59 F HN -0.092 nan 8.300 nan 0.000 0.586 60 G N 0.238 108.581 108.800 -0.761 0.000 2.361 60 G HA2 0.064 4.025 3.960 0.002 0.000 0.331 60 G HA3 0.064 4.025 3.960 0.002 0.000 0.331 60 G C -1.416 173.439 174.900 -0.075 0.000 1.324 60 G CA -1.353 43.284 45.100 -0.771 0.000 0.984 60 G HN -0.072 nan 8.290 nan 0.000 0.586 61 K N -0.044 120.480 120.400 0.207 0.000 2.218 61 K HA 0.621 4.943 4.320 0.002 0.000 0.276 61 K C 0.309 177.228 176.600 0.531 0.000 1.022 61 K CA -0.177 56.283 56.287 0.289 0.000 0.946 61 K CB 1.246 33.853 32.500 0.177 0.000 1.000 61 K HN 0.663 nan 8.250 nan 0.000 0.468 62 I N -1.290 119.513 120.570 0.390 0.000 2.647 62 I HA 0.499 4.671 4.170 0.002 0.000 0.295 62 I C -0.828 175.516 176.117 0.378 0.000 1.078 62 I CA -1.134 60.406 61.300 0.400 0.000 1.048 62 I CB 2.143 40.449 38.000 0.511 0.000 1.239 62 I HN 0.468 nan 8.210 nan 0.000 0.421 63 R N 3.649 124.318 120.500 0.282 0.000 2.393 63 R HA 0.712 5.054 4.340 0.002 0.000 0.310 63 R C -0.220 176.139 176.300 0.098 0.000 0.968 63 R CA -0.325 55.891 56.100 0.195 0.000 0.867 63 R CB 1.747 32.095 30.300 0.079 0.000 1.124 63 R HN 1.057 nan 8.270 nan 0.000 0.450 64 G N 3.132 111.839 108.800 -0.156 0.000 2.671 64 G HA2 0.517 4.478 3.960 0.002 0.000 0.275 64 G HA3 0.517 4.478 3.960 0.002 0.000 0.275 64 G C -1.076 173.577 174.900 -0.412 0.000 1.368 64 G CA -0.733 43.931 45.100 -0.726 0.000 1.044 64 G HN 0.603 nan 8.290 nan 0.000 0.543 65 I N -0.532 119.780 120.570 -0.431 0.000 2.607 65 I HA 0.429 4.600 4.170 0.002 0.000 0.290 65 I C -0.372 175.625 176.117 -0.200 0.000 1.129 65 I CA -0.884 60.270 61.300 -0.243 0.000 1.042 65 I CB 1.983 39.865 38.000 -0.197 0.000 1.242 65 I HN 0.448 nan 8.210 nan 0.000 0.421 66 K N 5.725 126.050 120.400 -0.125 0.000 2.326 66 K HA 0.256 4.577 4.320 0.002 0.000 0.275 66 K C -1.000 175.569 176.600 -0.053 0.000 1.018 66 K CA -0.178 56.066 56.287 -0.072 0.000 0.962 66 K CB 0.823 33.299 32.500 -0.040 0.000 0.953 66 K HN 0.430 nan 8.250 nan 0.000 0.475 67 K N 2.816 123.204 120.400 -0.021 0.000 2.507 67 K HA 0.209 4.530 4.320 0.002 0.000 0.251 67 K C -1.364 175.243 176.600 0.012 0.000 0.943 67 K CA -0.528 55.756 56.287 -0.006 0.000 0.794 67 K CB 1.448 33.955 32.500 0.011 0.000 1.188 67 K HN 0.473 nan 8.250 nan 0.000 0.428 68 E N 2.912 123.114 120.200 0.004 0.000 2.313 68 E HA 0.252 4.603 4.350 0.002 0.000 0.272 68 E C -0.420 176.185 176.600 0.008 0.000 1.038 68 E CA -0.728 55.676 56.400 0.006 0.000 0.863 68 E CB 0.973 30.673 29.700 -0.001 0.000 1.060 68 E HN 0.345 nan 8.360 nan 0.000 0.402 69 L N 2.142 123.370 121.223 0.009 0.000 2.334 69 L HA 0.204 4.545 4.340 0.002 0.000 0.275 69 L C 0.792 177.658 176.870 -0.006 0.000 1.036 69 L CA -0.429 54.412 54.840 0.002 0.000 0.807 69 L CB 0.462 42.523 42.059 0.003 0.000 1.231 69 L HN 0.342 nan 8.230 nan 0.000 0.438 70 N N 2.659 121.351 118.700 -0.013 0.000 3.193 70 N HA 0.053 4.794 4.740 0.002 0.000 0.312 70 N C -1.009 174.489 175.510 -0.020 0.000 1.261 70 N CA 0.264 53.305 53.050 -0.015 0.000 1.208 70 N CB -0.386 38.092 38.487 -0.015 0.000 1.471 70 N HN 0.535 nan 8.380 nan 0.000 0.548 71 N N 0.557 119.247 118.700 -0.016 0.000 2.600 71 N HA 0.019 4.761 4.740 0.002 0.000 0.272 71 N C -0.097 175.408 175.510 -0.008 0.000 1.095 71 N CA -0.183 52.858 53.050 -0.016 0.000 0.993 71 N CB 1.075 39.547 38.487 -0.024 0.000 1.603 71 N HN 0.210 nan 8.380 nan 0.000 0.526 72 E N 2.329 122.523 120.200 -0.010 0.000 2.209 72 E HA -0.088 4.263 4.350 0.002 0.000 0.196 72 E C 1.234 177.830 176.600 -0.007 0.000 0.993 72 E CA 1.175 57.568 56.400 -0.012 0.000 0.819 72 E CB 0.443 30.129 29.700 -0.023 0.000 0.745 72 E HN 0.629 nan 8.360 nan 0.000 0.477 73 I N 0.660 121.233 120.570 0.005 0.000 2.585 73 I HA -0.053 4.119 4.170 0.002 0.000 0.254 73 I C 0.855 176.988 176.117 0.027 0.000 1.129 73 I CA 0.079 61.391 61.300 0.020 0.000 1.455 73 I CB 0.177 38.205 38.000 0.046 0.000 1.111 73 I HN -0.034 nan 8.210 nan 0.000 0.433 74 L N 1.690 122.930 121.223 0.028 0.000 2.410 74 L HA 0.233 4.574 4.340 0.002 0.000 0.273 74 L C 0.863 177.749 176.870 0.026 0.000 1.152 74 L CA -0.370 54.492 54.840 0.035 0.000 0.855 74 L CB 0.265 42.346 42.059 0.037 0.000 1.129 74 L HN 0.079 nan 8.230 nan 0.000 0.463 75 G N 3.424 112.242 108.800 0.030 0.000 2.572 75 G HA2 0.412 4.373 3.960 0.002 0.000 0.261 75 G HA3 0.412 4.373 3.960 0.002 0.000 0.261 75 G C -2.407 172.515 174.900 0.035 0.000 1.197 75 G CA -0.872 44.245 45.100 0.028 0.000 0.870 75 G HN 0.397 nan 8.290 nan 0.000 0.548 76 P HA 0.313 nan 4.420 nan 0.000 0.274 76 P C -0.182 177.154 177.300 0.060 0.000 1.256 76 P CA -0.150 62.973 63.100 0.039 0.000 0.795 76 P CB 1.366 33.081 31.700 0.026 0.000 1.038 77 V N -2.536 117.421 119.914 0.072 0.000 3.102 77 V HA 0.583 4.704 4.120 0.002 0.000 0.312 77 V C -0.533 175.606 176.094 0.074 0.000 1.135 77 V CA -1.083 61.281 62.300 0.106 0.000 1.022 77 V CB 2.055 33.979 31.823 0.167 0.000 1.056 77 V HN 0.226 nan 8.190 nan 0.000 0.436 78 I N 2.186 122.810 120.570 0.090 0.000 2.354 78 I HA 0.526 4.698 4.170 0.002 0.000 0.292 78 I C -0.057 176.019 176.117 -0.068 0.000 0.989 78 I CA -0.220 61.069 61.300 -0.019 0.000 1.188 78 I CB 1.173 39.197 38.000 0.041 0.000 1.342 78 I HN 0.850 nan 8.210 nan 0.000 0.457 79 Q N 5.508 125.155 119.800 -0.256 0.000 2.282 79 Q HA 0.538 4.879 4.340 0.002 0.000 0.260 79 Q C -1.520 174.185 176.000 -0.492 0.000 0.964 79 Q CA -0.472 55.140 55.803 -0.319 0.000 0.880 79 Q CB 2.283 30.840 28.738 -0.300 0.000 1.286 79 Q HN 0.362 nan 8.270 nan 0.000 0.445 80 F N 2.800 122.656 119.950 -0.157 0.000 2.359 80 F HA 0.369 4.898 4.527 0.002 0.000 0.369 80 F C -0.523 175.201 175.800 -0.127 0.000 1.084 80 F CA -0.558 57.413 58.000 -0.048 0.000 1.096 80 F CB 0.685 39.748 39.000 0.105 0.000 1.335 80 F HN 0.227 nan 8.300 nan 0.000 0.457 81 L N 2.278 123.469 121.223 -0.053 0.000 2.325 81 L HA 0.680 5.022 4.340 0.002 0.000 0.279 81 L C 0.958 177.840 176.870 0.019 0.000 1.054 81 L CA -0.950 53.849 54.840 -0.068 0.000 0.804 81 L CB 1.441 43.300 42.059 -0.332 0.000 1.200 81 L HN 0.823 nan 8.230 nan 0.000 0.436 82 G N 2.384 111.252 108.800 0.114 0.000 2.298 82 G HA2 -0.191 3.770 3.960 0.002 0.000 0.287 82 G HA3 -0.191 3.770 3.960 0.002 0.000 0.287 82 G C -0.284 174.718 174.900 0.171 0.000 1.075 82 G CA -0.289 44.852 45.100 0.068 0.000 0.960 82 G HN 0.353 nan 8.290 nan 0.000 0.502 83 V N 2.275 122.302 119.914 0.188 0.000 2.432 83 V HA 0.389 4.511 4.120 0.002 0.000 0.271 83 V C -1.070 175.047 176.094 0.037 0.000 1.046 83 V CA -1.347 61.019 62.300 0.108 0.000 0.945 83 V CB 1.402 33.216 31.823 -0.015 0.000 0.992 83 V HN 0.368 nan 8.190 nan 0.000 0.471 84 P HA 0.112 nan 4.420 nan 0.000 0.276 84 P C -0.680 176.322 177.300 -0.497 0.000 1.243 84 P CA 0.061 62.900 63.100 -0.435 0.000 0.768 84 P CB 0.471 31.990 31.700 -0.302 0.000 0.856 85 Y N 2.178 122.094 120.300 -0.639 0.000 2.481 85 Y HA 0.730 5.281 4.550 0.002 0.000 0.247 85 Y C 0.007 175.697 175.900 -0.349 0.000 1.151 85 Y CA -0.889 56.775 58.100 -0.727 0.000 1.238 85 Y CB 0.160 38.184 38.460 -0.727 0.000 1.179 85 Y HN 0.477 nan 8.280 nan 0.000 0.524 86 A N 0.678 123.112 122.820 -0.644 0.000 2.599 86 A HA 0.843 5.164 4.320 0.002 0.000 0.290 86 A C -1.037 176.287 177.584 -0.433 0.000 1.101 86 A CA -0.733 51.045 52.037 -0.433 0.000 0.674 86 A CB 0.267 18.999 19.000 -0.447 0.000 1.277 86 A HN 0.627 nan 8.150 nan 0.000 0.419 87 A N 0.622 123.262 122.820 -0.301 0.000 2.351 87 A HA 0.693 5.014 4.320 0.002 0.000 0.257 87 A C -2.519 174.886 177.584 -0.298 0.000 1.087 87 A CA -1.311 50.565 52.037 -0.269 0.000 0.798 87 A CB -0.656 18.198 19.000 -0.242 0.000 1.033 87 A HN 0.476 nan 8.150 nan 0.000 0.488 88 P HA 0.120 nan 4.420 nan 0.000 0.263 88 P C -2.290 174.906 177.300 -0.174 0.000 1.195 88 P CA -0.551 62.430 63.100 -0.198 0.000 0.762 88 P CB 0.198 31.831 31.700 -0.112 0.000 0.799 89 P HA 0.037 nan 4.420 nan 0.000 0.218 89 P C -0.478 176.751 177.300 -0.118 0.000 1.793 89 P CA 0.039 63.057 63.100 -0.136 0.000 0.941 89 P CB -0.250 31.343 31.700 -0.179 0.000 1.919 90 T N -3.812 110.714 114.554 -0.048 0.000 2.949 90 T HA 0.652 5.003 4.350 0.002 0.000 0.287 90 T C 0.822 175.510 174.700 -0.020 0.000 1.034 90 T CA 0.134 62.201 62.100 -0.055 0.000 1.018 90 T CB 1.648 70.495 68.868 -0.035 0.000 1.135 90 T HN 0.303 nan 8.240 nan 0.000 0.532 91 G N 1.862 110.628 108.800 -0.057 0.000 2.591 91 G HA2 -0.376 3.585 3.960 0.002 0.000 0.298 91 G HA3 -0.376 3.585 3.960 0.002 0.000 0.298 91 G C 0.789 175.615 174.900 -0.124 0.000 1.195 91 G CA 0.834 45.894 45.100 -0.067 0.000 0.989 91 G HN 1.339 nan 8.290 nan 0.000 0.551 92 E N 0.185 120.271 120.200 -0.190 0.000 2.472 92 E HA -0.066 4.285 4.350 0.002 0.000 0.200 92 E C 1.518 177.910 176.600 -0.345 0.000 1.046 92 E CA 1.342 57.586 56.400 -0.260 0.000 0.871 92 E CB -0.225 29.290 29.700 -0.309 0.000 0.806 92 E HN 0.714 nan 8.360 nan 0.000 0.533 93 H N 0.700 119.713 119.070 -0.096 0.000 2.539 93 H HA 0.160 4.717 4.556 0.002 0.000 0.269 93 H C 0.420 175.616 175.328 -0.221 0.000 0.980 93 H CA 0.008 55.982 56.048 -0.122 0.000 1.152 93 H CB 0.037 29.736 29.762 -0.104 0.000 1.407 93 H HN 0.111 nan 8.280 nan 0.000 0.564 94 R N 0.460 120.828 120.500 -0.219 0.000 2.438 94 R HA -0.007 4.334 4.340 0.002 0.000 0.287 94 R C -0.365 175.622 176.300 -0.522 0.000 1.077 94 R CA -0.127 55.672 56.100 -0.501 0.000 1.034 94 R CB -0.008 29.912 30.300 -0.634 0.000 0.993 94 R HN -0.031 nan 8.270 nan 0.000 0.459 95 F N 0.241 119.839 119.950 -0.586 0.000 3.074 95 F HA -0.248 4.281 4.527 0.003 0.000 0.289 95 F C -0.374 174.883 175.800 -0.904 0.000 0.863 95 F CA 0.802 58.160 58.000 -1.070 0.000 1.121 95 F CB -1.739 37.007 39.000 -0.423 0.000 1.169 95 F HN 0.592 nan 8.300 nan 0.000 0.570 96 Q N -0.847 118.663 119.800 -0.484 0.000 2.451 96 Q HA 0.551 4.893 4.340 0.002 0.000 0.281 96 Q C -2.348 173.695 176.000 0.072 0.000 1.099 96 Q CA -1.946 53.827 55.803 -0.051 0.000 0.806 96 Q CB 2.218 30.980 28.738 0.039 0.000 1.419 96 Q HN -0.180 nan 8.270 nan 0.000 0.427 97 P HA 0.091 nan 4.420 nan 0.000 0.268 97 P C -2.338 175.015 177.300 0.088 0.000 1.208 97 P CA -0.645 62.555 63.100 0.168 0.000 0.777 97 P CB -0.133 31.655 31.700 0.147 0.000 0.875 98 P HA 0.118 nan 4.420 nan 0.000 0.271 98 P C -0.519 176.782 177.300 0.002 0.000 1.218 98 P CA 0.242 63.341 63.100 -0.001 0.000 0.780 98 P CB 0.865 32.577 31.700 0.020 0.000 0.901 99 E N 1.989 122.144 120.200 -0.075 0.000 2.249 99 E HA 0.472 4.824 4.350 0.002 0.000 0.263 99 E C -2.304 174.272 176.600 -0.041 0.000 0.950 99 E CA -2.277 54.090 56.400 -0.055 0.000 0.827 99 E CB 0.279 29.887 29.700 -0.154 0.000 1.220 99 E HN 0.314 nan 8.360 nan 0.000 0.411 100 P HA 0.115 nan 4.420 nan 0.000 0.272 100 P C -2.354 174.918 177.300 -0.048 0.000 1.223 100 P CA -0.829 62.311 63.100 0.066 0.000 0.784 100 P CB -0.107 31.721 31.700 0.214 0.000 0.923 101 P HA 0.076 nan 4.420 nan 0.000 0.274 101 P C -0.654 176.617 177.300 -0.047 0.000 1.237 101 P CA -0.024 62.936 63.100 -0.233 0.000 0.793 101 P CB 0.603 32.060 31.700 -0.405 0.000 0.977 102 S N 2.283 118.024 115.700 0.069 0.000 2.565 102 S HA 0.350 4.821 4.470 0.002 0.000 0.274 102 S C -1.765 173.020 174.600 0.309 0.000 1.309 102 S CA -0.845 57.462 58.200 0.179 0.000 1.043 102 S CB -0.117 63.168 63.200 0.141 0.000 0.939 102 S HN 0.464 nan 8.310 nan 0.000 0.504 103 P HA 0.373 nan 4.420 nan 0.000 0.276 103 P C -1.216 176.179 177.300 0.160 0.000 1.252 103 P CA -0.588 62.565 63.100 0.089 0.000 0.802 103 P CB 0.497 32.190 31.700 -0.012 0.000 1.035 104 W N -0.473 120.911 121.300 0.140 0.000 2.950 104 W HA 0.580 5.241 4.660 0.002 0.000 0.340 104 W C 0.381 176.942 176.519 0.071 0.000 1.139 104 W CA -0.749 56.652 57.345 0.093 0.000 1.188 104 W CB 0.240 29.756 29.460 0.093 0.000 1.426 104 W HN 0.330 nan 8.180 nan 0.000 0.531 105 S N -0.847 114.984 115.700 0.220 0.000 2.517 105 S HA 0.016 4.487 4.470 0.002 0.000 0.214 105 S C 0.310 175.013 174.600 0.171 0.000 0.991 105 S CA 0.501 58.770 58.200 0.114 0.000 0.906 105 S CB -0.601 62.644 63.200 0.075 0.000 0.789 105 S HN 0.629 nan 8.310 nan 0.000 0.513 106 D N 1.488 122.062 120.400 0.290 0.000 2.511 106 D HA 0.333 4.974 4.640 0.002 0.000 0.283 106 D C -0.211 176.277 176.300 0.312 0.000 1.198 106 D CA -0.927 53.209 54.000 0.226 0.000 1.097 106 D CB 0.246 41.139 40.800 0.156 0.000 1.160 106 D HN 0.214 nan 8.370 nan 0.000 0.589 107 I N 0.217 120.904 120.570 0.195 0.000 2.307 107 I HA 0.220 4.392 4.170 0.002 0.000 0.289 107 I C 0.616 176.784 176.117 0.085 0.000 1.021 107 I CA -0.659 60.754 61.300 0.189 0.000 1.224 107 I CB 1.105 39.177 38.000 0.119 0.000 1.376 107 I HN 0.123 nan 8.210 nan 0.000 0.470 108 R N 5.825 126.335 120.500 0.018 0.000 2.308 108 R HA 0.251 4.593 4.340 0.002 0.000 0.305 108 R C -0.506 175.743 176.300 -0.085 0.000 1.053 108 R CA -0.605 55.345 56.100 -0.251 0.000 0.957 108 R CB 0.670 30.447 30.300 -0.871 0.000 1.022 108 R HN 0.531 nan 8.270 nan 0.000 0.461 109 N N 2.186 120.831 118.700 -0.091 0.000 2.514 109 N HA 0.181 4.922 4.740 0.002 0.000 0.277 109 N C -0.827 174.654 175.510 -0.049 0.000 1.126 109 N CA 0.019 53.043 53.050 -0.044 0.000 0.978 109 N CB 1.895 40.348 38.487 -0.058 0.000 1.106 109 N HN 0.645 nan 8.380 nan 0.000 0.461 110 A N 0.967 123.787 122.820 0.001 0.000 3.248 110 A HA 0.248 4.570 4.320 0.002 0.000 0.315 110 A C 0.781 178.318 177.584 -0.078 0.000 0.974 110 A CA -0.567 51.476 52.037 0.010 0.000 0.939 110 A CB -0.463 18.647 19.000 0.183 0.000 1.061 110 A HN 0.616 nan 8.150 nan 0.000 0.481 111 T N -2.781 111.700 114.554 -0.122 0.000 3.044 111 T HA 0.316 4.668 4.350 0.002 0.000 0.260 111 T C 0.336 174.906 174.700 -0.217 0.000 1.019 111 T CA 0.224 62.221 62.100 -0.172 0.000 0.921 111 T CB -0.333 68.452 68.868 -0.138 0.000 1.053 111 T HN 0.736 nan 8.240 nan 0.000 0.533 112 Q N 0.026 119.698 119.800 -0.214 0.000 2.418 112 Q HA 0.599 4.940 4.340 0.002 0.000 0.282 112 Q C -1.508 174.372 176.000 -0.201 0.000 1.044 112 Q CA -1.154 54.496 55.803 -0.255 0.000 0.813 112 Q CB 0.755 29.396 28.738 -0.161 0.000 1.428 112 Q HN 0.041 nan 8.270 nan 0.000 0.402 113 F N 1.319 121.221 119.950 -0.080 0.000 2.553 113 F HA 0.392 4.920 4.527 0.002 0.000 0.356 113 F C 0.928 176.632 175.800 -0.161 0.000 1.142 113 F CA 0.433 58.384 58.000 -0.082 0.000 1.322 113 F CB 0.542 39.522 39.000 -0.033 0.000 1.126 113 F HN 0.763 nan 8.300 nan 0.000 0.599 114 A N 3.985 126.793 122.820 -0.021 0.000 2.257 114 A HA 0.636 4.957 4.320 0.002 0.000 0.289 114 A C -2.373 175.104 177.584 -0.179 0.000 1.095 114 A CA -1.640 50.200 52.037 -0.327 0.000 0.836 114 A CB -0.270 18.130 19.000 -1.000 0.000 1.111 114 A HN 0.515 nan 8.150 nan 0.000 0.497 115 P HA 0.249 nan 4.420 nan 0.000 0.269 115 P C -0.137 177.124 177.300 -0.065 0.000 1.215 115 P CA -0.107 62.934 63.100 -0.098 0.000 0.780 115 P CB 0.451 32.098 31.700 -0.089 0.000 0.898 116 V N 0.092 119.977 119.914 -0.050 0.000 3.134 116 V HA 0.367 4.488 4.120 0.002 0.000 0.313 116 V C -0.010 176.047 176.094 -0.062 0.000 1.069 116 V CA -0.647 61.627 62.300 -0.043 0.000 1.048 116 V CB 0.622 32.414 31.823 -0.050 0.000 1.119 116 V HN 0.525 nan 8.190 nan 0.000 0.461 117 c N 2.793 121.353 118.600 -0.066 0.000 2.676 117 c HA 0.349 4.920 4.570 0.002 0.000 0.416 117 c C -1.976 172.049 174.090 -0.108 0.000 1.299 117 c CA -0.195 56.068 56.329 -0.110 0.000 2.048 117 c CB -0.438 42.012 42.510 -0.101 0.000 2.713 117 c HN 0.809 nan 8.230 nan 0.000 0.624 118 P HA 0.084 nan 4.420 nan 0.000 0.261 118 P C -0.561 176.739 177.300 0.001 0.000 1.173 118 P CA 0.825 63.865 63.100 -0.100 0.000 0.760 118 P CB 0.164 31.744 31.700 -0.201 0.000 0.783 119 Q N 1.610 121.439 119.800 0.049 0.000 2.756 119 Q HA 0.493 4.834 4.340 0.002 0.000 0.295 119 Q C -1.737 174.306 176.000 0.072 0.000 0.903 119 Q CA -1.076 54.765 55.803 0.063 0.000 0.768 119 Q CB 1.294 30.069 28.738 0.061 0.000 1.472 119 Q HN 0.132 nan 8.270 nan 0.000 0.416 120 N N 1.200 119.944 118.700 0.074 0.000 2.519 120 N HA 0.349 5.090 4.740 0.002 0.000 0.286 120 N C -0.643 174.911 175.510 0.073 0.000 1.079 120 N CA -0.477 52.613 53.050 0.067 0.000 0.878 120 N CB 1.509 40.032 38.487 0.061 0.000 1.375 120 N HN 0.821 nan 8.380 nan 0.000 0.514 121 I N 0.816 121.430 120.570 0.074 0.000 4.081 121 I HA 0.292 4.463 4.170 0.002 0.000 0.333 121 I C 0.307 176.459 176.117 0.058 0.000 1.413 121 I CA -0.297 61.060 61.300 0.095 0.000 1.110 121 I CB 0.110 38.200 38.000 0.149 0.000 1.082 121 I HN 0.230 nan 8.210 nan 0.000 0.402 122 I N -0.850 119.742 120.570 0.036 0.000 3.976 122 I HA 0.275 4.446 4.170 0.002 0.000 0.337 122 I C 0.796 176.926 176.117 0.021 0.000 1.359 122 I CA 0.065 61.377 61.300 0.019 0.000 1.098 122 I CB -0.328 37.676 38.000 0.006 0.000 1.027 122 I HN 0.169 nan 8.210 nan 0.000 0.394 123 D N 0.599 121.017 120.400 0.031 0.000 2.501 123 D HA 0.225 4.866 4.640 0.002 0.000 0.226 123 D C 1.446 177.764 176.300 0.031 0.000 1.198 123 D CA 0.137 54.154 54.000 0.028 0.000 0.830 123 D CB 0.001 40.820 40.800 0.031 0.000 1.014 123 D HN 0.384 nan 8.370 nan 0.000 0.496 124 G N 2.545 111.365 108.800 0.032 0.000 2.179 124 G HA2 -0.409 3.552 3.960 0.002 0.000 0.257 124 G HA3 -0.409 3.552 3.960 0.002 0.000 0.257 124 G C 1.056 175.976 174.900 0.034 0.000 1.010 124 G CA 0.600 45.719 45.100 0.032 0.000 0.736 124 G HN 0.606 nan 8.290 nan 0.000 0.513 125 R N -0.064 120.460 120.500 0.040 0.000 2.297 125 R HA 0.308 4.649 4.340 0.002 0.000 0.197 125 R C 1.514 177.832 176.300 0.030 0.000 0.943 125 R CA 0.422 56.546 56.100 0.040 0.000 1.038 125 R CB -0.261 30.070 30.300 0.051 0.000 0.957 125 R HN 0.680 nan 8.270 nan 0.000 0.484 126 L N 0.484 121.724 121.223 0.028 0.000 2.361 126 L HA 0.508 4.850 4.340 0.002 0.000 0.278 126 L C -2.416 174.446 176.870 -0.014 0.000 1.113 126 L CA -2.442 52.399 54.840 0.002 0.000 0.849 126 L CB 0.052 42.123 42.059 0.019 0.000 1.155 126 L HN -0.223 nan 8.230 nan 0.000 0.452 127 P HA 0.127 nan 4.420 nan 0.000 0.267 127 P C 0.270 177.545 177.300 -0.041 0.000 1.328 127 P CA -0.044 63.035 63.100 -0.035 0.000 0.990 127 P CB 0.615 32.275 31.700 -0.066 0.000 1.168 128 E N 1.550 121.753 120.200 0.005 0.000 2.160 128 E HA -0.163 4.188 4.350 0.002 0.000 0.195 128 E C 1.661 178.300 176.600 0.064 0.000 0.991 128 E CA 1.416 57.828 56.400 0.021 0.000 0.810 128 E CB -0.130 29.594 29.700 0.040 0.000 0.742 128 E HN 0.370 nan 8.360 nan 0.000 0.466 129 V N -1.330 118.659 119.914 0.125 0.000 2.913 129 V HA -0.121 4.001 4.120 0.002 0.000 0.260 129 V C 1.931 178.165 176.094 0.234 0.000 1.098 129 V CA 1.452 63.918 62.300 0.277 0.000 1.121 129 V CB -0.247 31.842 31.823 0.443 0.000 0.714 129 V HN 0.179 nan 8.190 nan 0.000 0.487 130 M N -0.647 118.891 119.600 -0.104 0.000 2.567 130 M HA 0.350 4.831 4.480 0.002 0.000 0.261 130 M C 0.282 176.410 176.300 -0.286 0.000 1.180 130 M CA 0.305 55.284 55.300 -0.535 0.000 1.143 130 M CB 0.459 32.536 32.600 -0.872 0.000 1.319 130 M HN 0.335 nan 8.290 nan 0.000 0.490 131 L N 1.983 123.108 121.223 -0.163 0.000 2.439 131 L HA 0.356 4.697 4.340 0.002 0.000 0.261 131 L C -2.015 174.848 176.870 -0.013 0.000 1.153 131 L CA -2.078 52.654 54.840 -0.180 0.000 0.808 131 L CB -0.279 41.575 42.059 -0.342 0.000 1.126 131 L HN 0.045 nan 8.230 nan 0.000 0.460 132 P HA 0.024 nan 4.420 nan 0.000 0.271 132 P C 0.877 177.973 177.300 -0.340 0.000 1.216 132 P CA -0.133 62.764 63.100 -0.339 0.000 0.771 132 P CB 0.909 32.195 31.700 -0.690 0.000 0.864 133 V N 3.856 123.698 119.914 -0.120 0.000 2.392 133 V HA -0.207 3.914 4.120 0.002 0.000 0.249 133 V C 2.325 178.421 176.094 0.004 0.000 1.059 133 V CA 2.015 64.300 62.300 -0.025 0.000 1.051 133 V CB -1.440 30.412 31.823 0.048 0.000 0.658 133 V HN 0.735 nan 8.190 nan 0.000 0.455 134 W N -0.845 120.505 121.300 0.083 0.000 2.392 134 W HA -0.188 4.474 4.660 0.002 0.000 0.279 134 W C 2.240 178.738 176.519 -0.035 0.000 1.225 134 W CA 0.848 58.208 57.345 0.025 0.000 1.233 134 W CB -1.026 28.491 29.460 0.096 0.000 1.122 134 W HN 0.334 nan 8.180 nan 0.000 0.561 135 F N 3.036 122.553 119.950 -0.723 0.000 2.094 135 F HA -0.069 4.459 4.527 0.002 0.000 0.291 135 F C 2.607 178.221 175.800 -0.310 0.000 1.109 135 F CA 2.788 60.360 58.000 -0.714 0.000 1.221 135 F CB -0.755 37.551 39.000 -1.156 0.000 1.014 135 F HN -0.302 nan 8.300 nan 0.000 0.473 136 T N 0.665 115.280 114.554 0.102 0.000 2.833 136 T HA -0.161 4.190 4.350 0.002 0.000 0.269 136 T C 1.441 176.141 174.700 -0.001 0.000 1.054 136 T CA 1.514 63.661 62.100 0.080 0.000 1.135 136 T CB -0.350 68.546 68.868 0.046 0.000 0.869 136 T HN 0.168 nan 8.240 nan 0.000 0.466 137 N N 1.479 120.174 118.700 -0.010 0.000 2.461 137 N HA 0.050 4.792 4.740 0.002 0.000 0.188 137 N C 0.584 176.071 175.510 -0.039 0.000 1.134 137 N CA 0.333 53.374 53.050 -0.014 0.000 0.878 137 N CB 0.058 38.549 38.487 0.006 0.000 0.972 137 N HN 0.220 nan 8.380 nan 0.000 0.456 138 N N 0.080 118.733 118.700 -0.078 0.000 2.598 138 N HA 0.217 4.958 4.740 0.002 0.000 0.295 138 N C 0.709 176.110 175.510 -0.182 0.000 1.729 138 N CA -0.060 52.924 53.050 -0.111 0.000 0.877 138 N CB 0.015 38.438 38.487 -0.107 0.000 1.405 138 N HN -0.023 nan 8.380 nan 0.000 0.491 139 L N -0.554 120.563 121.223 -0.176 0.000 2.127 139 L HA -0.160 4.181 4.340 0.002 0.000 0.211 139 L C 1.274 178.047 176.870 -0.161 0.000 1.089 139 L CA 1.114 55.825 54.840 -0.216 0.000 0.757 139 L CB -0.088 41.894 42.059 -0.128 0.000 0.899 139 L HN 0.240 nan 8.230 nan 0.000 0.434 140 D N -0.300 120.036 120.400 -0.108 0.000 2.117 140 D HA -0.153 4.488 4.640 0.002 0.000 0.197 140 D C 2.283 178.538 176.300 -0.075 0.000 0.987 140 D CA 1.286 55.239 54.000 -0.078 0.000 0.829 140 D CB -0.064 40.700 40.800 -0.060 0.000 0.961 140 D HN 0.174 nan 8.370 nan 0.000 0.460 141 V N 0.905 120.769 119.914 -0.083 0.000 2.379 141 V HA -0.166 3.956 4.120 0.002 0.000 0.245 141 V C 2.723 178.818 176.094 0.003 0.000 1.044 141 V CA 0.808 63.086 62.300 -0.036 0.000 1.036 141 V CB -0.368 31.425 31.823 -0.049 0.000 0.664 141 V HN 0.025 nan 8.190 nan 0.000 0.453 142 V N -0.001 119.817 119.914 -0.159 0.000 2.332 142 V HA -0.270 3.851 4.120 0.002 0.000 0.248 142 V C 2.580 178.602 176.094 -0.119 0.000 1.055 142 V CA 2.355 64.494 62.300 -0.267 0.000 1.038 142 V CB -0.812 30.566 31.823 -0.742 0.000 0.651 142 V HN 0.551 nan 8.190 nan 0.000 0.450 143 S N 0.724 116.353 115.700 -0.118 0.000 2.383 143 S HA -0.205 4.266 4.470 0.002 0.000 0.229 143 S C 2.220 176.807 174.600 -0.022 0.000 1.030 143 S CA 1.685 59.848 58.200 -0.063 0.000 1.002 143 S CB -0.394 62.770 63.200 -0.060 0.000 0.829 143 S HN 0.865 nan 8.310 nan 0.000 0.467 144 S N 0.260 115.952 115.700 -0.013 0.000 2.419 144 S HA -0.088 4.384 4.470 0.002 0.000 0.233 144 S C 1.520 176.068 174.600 -0.087 0.000 1.016 144 S CA 0.812 58.975 58.200 -0.061 0.000 0.974 144 S CB -0.667 62.470 63.200 -0.105 0.000 0.786 144 S HN 0.565 nan 8.310 nan 0.000 0.492 145 Y N 1.721 121.954 120.300 -0.111 0.000 2.519 145 Y HA 0.196 4.747 4.550 0.002 0.000 0.287 145 Y C 2.044 177.874 175.900 -0.117 0.000 1.128 145 Y CA 0.633 58.659 58.100 -0.123 0.000 1.282 145 Y CB 0.253 38.611 38.460 -0.170 0.000 1.027 145 Y HN 0.391 nan 8.280 nan 0.000 0.551 146 V N -2.086 117.856 119.914 0.047 0.000 3.159 146 V HA 0.097 4.218 4.120 0.002 0.000 0.333 146 V C 1.251 177.346 176.094 0.001 0.000 1.424 146 V CA 0.135 62.443 62.300 0.012 0.000 1.125 146 V CB -0.238 31.596 31.823 0.018 0.000 1.075 146 V HN 0.400 nan 8.190 nan 0.000 0.482 147 Q N 0.185 119.978 119.800 -0.011 0.000 2.230 147 Q HA -0.036 4.305 4.340 0.002 0.000 0.202 147 Q C 0.517 176.513 176.000 -0.007 0.000 0.963 147 Q CA 1.473 57.269 55.803 -0.012 0.000 0.866 147 Q CB -0.060 28.662 28.738 -0.027 0.000 0.931 147 Q HN 0.562 nan 8.270 nan 0.000 0.452 148 D N 1.373 121.765 120.400 -0.015 0.000 2.443 148 D HA 0.177 4.818 4.640 0.002 0.000 0.221 148 D C -1.071 175.221 176.300 -0.014 0.000 1.097 148 D CA -0.164 53.827 54.000 -0.014 0.000 0.865 148 D CB 0.668 41.451 40.800 -0.027 0.000 1.034 148 D HN 0.205 nan 8.370 nan 0.000 0.511 149 Q N 1.299 121.104 119.800 0.008 0.000 2.351 149 Q HA 0.701 5.042 4.340 0.002 0.000 0.273 149 Q C -0.999 174.990 176.000 -0.018 0.000 1.077 149 Q CA -1.102 54.696 55.803 -0.008 0.000 0.843 149 Q CB 2.398 31.151 28.738 0.025 0.000 1.367 149 Q HN 0.324 nan 8.270 nan 0.000 0.449 150 S N -0.465 115.147 115.700 -0.146 0.000 2.552 150 S HA 0.075 4.546 4.470 0.002 0.000 0.272 150 S C -0.222 174.134 174.600 -0.408 0.000 1.150 150 S CA -0.555 57.513 58.200 -0.220 0.000 0.849 150 S CB 1.684 64.841 63.200 -0.072 0.000 1.113 150 S HN 0.816 nan 8.310 nan 0.000 0.458 151 E N 1.203 121.083 120.200 -0.533 0.000 2.208 151 E HA -0.092 4.259 4.350 0.002 0.000 0.193 151 E C -0.023 176.444 176.600 -0.221 0.000 0.988 151 E CA 0.658 56.793 56.400 -0.441 0.000 0.828 151 E CB 0.102 29.599 29.700 -0.339 0.000 0.763 151 E HN 0.550 nan 8.360 nan 0.000 0.478 152 D N 0.242 120.565 120.400 -0.129 0.000 2.470 152 D HA -0.020 4.621 4.640 0.002 0.000 0.226 152 D C -0.209 176.137 176.300 0.076 0.000 1.196 152 D CA -0.210 53.767 54.000 -0.039 0.000 0.979 152 D CB 0.099 40.909 40.800 0.017 0.000 1.059 152 D HN 0.226 nan 8.370 nan 0.000 0.515 153 c N 2.735 121.341 118.600 0.009 0.000 3.486 153 c HA 0.392 4.963 4.570 0.002 0.000 0.264 153 c C 0.590 174.709 174.090 0.049 0.000 1.756 153 c CA -0.730 55.677 56.329 0.131 0.000 1.764 153 c CB -1.340 41.166 42.510 -0.007 0.000 3.238 153 c HN 0.432 nan 8.230 nan 0.000 0.524 154 L N 2.483 123.489 121.223 -0.362 0.000 2.387 154 L HA 0.418 4.760 4.340 0.002 0.000 0.267 154 L C -0.923 175.323 176.870 -1.040 0.000 1.197 154 L CA 0.441 54.875 54.840 -0.676 0.000 1.070 154 L CB -0.658 40.852 42.059 -0.914 0.000 1.349 154 L HN 0.374 nan 8.230 nan 0.000 0.422 155 Y N 2.047 122.282 120.300 -0.108 0.000 2.545 155 Y HA 0.660 5.212 4.550 0.002 0.000 0.348 155 Y C -0.105 175.932 175.900 0.227 0.000 1.002 155 Y CA -1.260 56.852 58.100 0.019 0.000 1.039 155 Y CB 2.022 40.473 38.460 -0.016 0.000 1.271 155 Y HN 0.202 nan 8.280 nan 0.000 0.467 156 L N -0.106 121.291 121.223 0.290 0.000 2.309 156 L HA 0.771 5.112 4.340 0.002 0.000 0.261 156 L C -1.240 175.713 176.870 0.138 0.000 1.021 156 L CA -1.219 53.721 54.840 0.166 0.000 0.823 156 L CB 1.695 43.734 42.059 -0.033 0.000 1.366 156 L HN 0.455 nan 8.230 nan 0.000 0.423 157 N N 1.195 119.992 118.700 0.162 0.000 2.284 157 N HA 0.679 5.421 4.740 0.002 0.000 0.300 157 N C -1.309 174.226 175.510 0.042 0.000 1.047 157 N CA -0.196 52.926 53.050 0.121 0.000 0.821 157 N CB 2.688 41.343 38.487 0.280 0.000 1.337 157 N HN 0.635 nan 8.380 nan 0.000 0.482 158 I N 1.810 122.327 120.570 -0.088 0.000 2.433 158 I HA 0.334 4.505 4.170 0.002 0.000 0.292 158 I C -1.055 174.981 176.117 -0.135 0.000 1.001 158 I CA -0.780 60.500 61.300 -0.034 0.000 1.119 158 I CB 1.107 39.035 38.000 -0.120 0.000 1.289 158 I HN 0.327 nan 8.210 nan 0.000 0.438 159 Y N 5.174 125.594 120.300 0.200 0.000 2.356 159 Y HA 0.514 5.066 4.550 0.002 0.000 0.334 159 Y C -0.235 175.784 175.900 0.198 0.000 0.958 159 Y CA -0.910 57.304 58.100 0.191 0.000 1.196 159 Y CB 1.690 40.242 38.460 0.155 0.000 1.137 159 Y HN 0.172 nan 8.280 nan 0.000 0.485 160 V N 5.892 126.003 119.914 0.329 0.000 2.417 160 V HA 0.436 4.557 4.120 0.002 0.000 0.291 160 V C -2.351 173.880 176.094 0.228 0.000 1.024 160 V CA -2.575 59.902 62.300 0.295 0.000 0.861 160 V CB 1.659 33.715 31.823 0.389 0.000 0.985 160 V HN 0.530 nan 8.190 nan 0.000 0.436 161 P HA 0.284 nan 4.420 nan 0.000 0.272 161 P C 0.026 177.398 177.300 0.120 0.000 1.223 161 P CA 0.006 63.186 63.100 0.133 0.000 0.784 161 P CB 0.530 32.293 31.700 0.104 0.000 0.923 192 P HA 0.264 nan 4.420 nan 0.000 0.264 192 P C -0.376 176.940 177.300 0.027 0.000 1.183 192 P CA 0.270 63.383 63.100 0.023 0.000 0.763 192 P CB 0.441 32.145 31.700 0.007 0.000 0.807 193 K N 4.358 124.785 120.400 0.044 0.000 2.118 193 K HA 0.385 4.706 4.320 0.002 0.000 0.267 193 K C -2.336 174.290 176.600 0.044 0.000 0.991 193 K CA -1.893 54.422 56.287 0.046 0.000 0.916 193 K CB 0.229 32.770 32.500 0.067 0.000 1.041 193 K HN 0.284 nan 8.250 nan 0.000 0.455 194 P HA 0.006 nan 4.420 nan 0.000 0.269 194 P C -0.976 176.356 177.300 0.053 0.000 1.215 194 P CA -0.250 62.866 63.100 0.028 0.000 0.780 194 P CB 0.577 32.282 31.700 0.008 0.000 0.898 195 V N 3.930 123.880 119.914 0.060 0.000 2.448 195 V HA 0.400 4.521 4.120 0.002 0.000 0.295 195 V C 0.048 176.201 176.094 0.098 0.000 1.025 195 V CA -0.287 62.067 62.300 0.091 0.000 0.859 195 V CB 1.308 33.190 31.823 0.097 0.000 0.988 195 V HN 0.470 nan 8.190 nan 0.000 0.431 196 M N 4.951 124.629 119.600 0.129 0.000 2.114 196 M HA 0.501 4.982 4.480 0.002 0.000 0.332 196 M C -1.028 175.509 176.300 0.394 0.000 1.014 196 M CA -0.618 54.773 55.300 0.153 0.000 0.956 196 M CB 1.926 34.485 32.600 -0.068 0.000 1.551 196 M HN 0.362 nan 8.290 nan 0.000 0.427 197 V N 4.091 124.239 119.914 0.389 0.000 2.333 197 V HA 0.220 4.341 4.120 0.002 0.000 0.274 197 V C -0.816 175.443 176.094 0.275 0.000 1.028 197 V CA -0.655 61.820 62.300 0.292 0.000 0.851 197 V CB 0.543 32.417 31.823 0.085 0.000 1.000 197 V HN 0.606 nan 8.190 nan 0.000 0.456 198 Y N 6.066 126.362 120.300 -0.005 0.000 2.336 198 Y HA 0.558 5.109 4.550 0.003 0.000 0.335 198 Y C 0.076 175.777 175.900 -0.331 0.000 1.046 198 Y CA -0.694 57.056 58.100 -0.583 0.000 1.198 198 Y CB 0.925 38.926 38.460 -0.765 0.000 1.182 198 Y HN 0.530 nan 8.280 nan 0.000 0.502 199 I N 7.805 127.687 120.570 -1.146 0.000 2.359 199 I HA 0.174 4.345 4.170 0.002 0.000 0.284 199 I C -0.354 175.226 176.117 -0.895 0.000 1.018 199 I CA -0.817 60.051 61.300 -0.721 0.000 1.173 199 I CB 0.577 38.248 38.000 -0.549 0.000 1.326 199 I HN 0.738 nan 8.210 nan 0.000 0.462 200 H N 4.899 123.716 119.070 -0.421 0.000 2.597 200 H HA 0.814 5.372 4.556 0.002 0.000 0.370 200 H C 0.011 175.358 175.328 0.031 0.000 1.281 200 H CA -0.474 55.465 56.048 -0.182 0.000 1.422 200 H CB 1.279 31.119 29.762 0.130 0.000 1.524 200 H HN 0.685 nan 8.280 nan 0.000 0.607 201 G N -0.943 107.869 108.800 0.021 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 0.031 174.854 174.900 -0.130 0.000 1.742 201 G CA -0.228 44.811 45.100 -0.102 0.000 0.904 201 G HN 0.991 nan 8.290 nan 0.000 0.735 202 G N 0.214 108.889 108.800 -0.208 0.000 2.789 202 G HA2 0.421 4.383 3.960 0.002 0.000 0.207 202 G HA3 0.421 4.383 3.960 0.002 0.000 0.207 202 G C 1.293 175.942 174.900 -0.418 0.000 1.153 202 G CA 1.482 46.385 45.100 -0.327 0.000 0.847 202 G HN 1.874 nan 8.290 nan 0.000 0.615 203 S N -2.336 113.133 115.700 -0.386 0.000 2.960 203 S HA 0.286 4.757 4.470 0.002 0.000 0.256 203 S C 0.613 175.084 174.600 -0.215 0.000 1.017 203 S CA 0.197 58.166 58.200 -0.384 0.000 1.144 203 S CB 0.278 63.333 63.200 -0.242 0.000 1.109 203 S HN 0.530 nan 8.310 nan 0.000 0.638 204 Y N -0.011 120.231 120.300 -0.096 0.000 4.884 204 Y HA -0.234 4.318 4.550 0.003 0.000 0.276 204 Y C 1.394 177.347 175.900 0.088 0.000 0.915 204 Y CA 1.005 59.081 58.100 -0.039 0.000 1.768 204 Y CB -2.001 36.262 38.460 -0.329 0.000 1.172 204 Y HN 0.372 nan 8.280 nan 0.000 0.470 205 M N 0.186 119.882 119.600 0.160 0.000 2.492 205 M HA 0.189 4.671 4.480 0.002 0.000 0.255 205 M C 0.870 177.231 176.300 0.102 0.000 1.139 205 M CA 1.073 56.462 55.300 0.149 0.000 1.096 205 M CB -0.076 32.589 32.600 0.109 0.000 1.360 205 M HN 0.402 nan 8.290 nan 0.000 0.480 206 E N 0.028 120.270 120.200 0.070 0.000 2.460 206 E HA 0.660 5.011 4.350 0.002 0.000 0.277 206 E C -0.014 176.665 176.600 0.130 0.000 1.010 206 E CA -0.337 56.111 56.400 0.080 0.000 0.838 206 E CB 1.260 31.000 29.700 0.067 0.000 1.448 206 E HN 0.126 nan 8.360 nan 0.000 0.462 207 G N -0.622 108.261 108.800 0.138 0.000 2.631 207 G HA2 0.281 4.242 3.960 0.002 0.000 0.504 207 G HA3 0.281 4.242 3.960 0.002 0.000 0.504 207 G C -0.730 173.994 174.900 -0.293 0.000 1.306 207 G CA -0.014 45.117 45.100 0.050 0.000 0.897 207 G HN 1.189 nan 8.290 nan 0.000 0.520 208 T N -1.886 112.259 114.554 -0.682 0.000 2.977 208 T HA 0.631 4.982 4.350 0.002 0.000 0.345 208 T C 1.295 175.780 174.700 -0.358 0.000 1.562 208 T CA 0.843 62.611 62.100 -0.554 0.000 1.090 208 T CB 0.880 69.621 68.868 -0.213 0.000 1.383 208 T HN 2.165 nan 8.240 nan 0.000 0.484 209 G N 2.253 111.032 108.800 -0.036 0.000 2.509 209 G HA2 -0.085 3.876 3.960 0.002 0.000 0.218 209 G HA3 -0.085 3.876 3.960 0.002 0.000 0.218 209 G C 1.127 176.161 174.900 0.223 0.000 1.124 209 G CA 0.473 45.746 45.100 0.290 0.000 0.776 209 G HN 0.733 nan 8.290 nan 0.000 0.547 210 N N 0.538 119.182 118.700 -0.092 0.000 2.364 210 N HA -0.035 4.707 4.740 0.002 0.000 0.183 210 N C 1.940 177.290 175.510 -0.267 0.000 1.022 210 N CA 0.408 53.173 53.050 -0.475 0.000 0.883 210 N CB -0.224 37.630 38.487 -1.056 0.000 0.965 210 N HN 0.322 nan 8.380 nan 0.000 0.438 211 L N -0.616 120.433 121.223 -0.289 0.000 2.376 211 L HA -0.045 4.297 4.340 0.002 0.000 0.219 211 L C -0.176 176.271 176.870 -0.706 0.000 1.133 211 L CA 0.608 55.023 54.840 -0.708 0.000 0.816 211 L CB -0.168 41.446 42.059 -0.742 0.000 0.933 211 L HN 0.119 nan 8.230 nan 0.000 0.449 212 Y N -0.530 119.681 120.300 -0.148 0.000 2.491 212 Y HA 0.212 4.763 4.550 0.002 0.000 0.334 212 Y C 0.032 175.844 175.900 -0.146 0.000 0.969 212 Y CA -1.322 56.658 58.100 -0.200 0.000 1.241 212 Y CB 0.380 38.641 38.460 -0.332 0.000 1.105 212 Y HN -0.141 nan 8.280 nan 0.000 0.503 213 D N 2.671 123.024 120.400 -0.079 0.000 2.338 213 D HA 0.083 4.724 4.640 0.002 0.000 0.255 213 D C 0.990 177.026 176.300 -0.441 0.000 1.237 213 D CA 0.219 54.117 54.000 -0.169 0.000 0.883 213 D CB 1.480 42.243 40.800 -0.061 0.000 1.087 213 D HN 0.884 nan 8.370 nan 0.000 0.485 214 G N 2.490 110.682 108.800 -1.014 0.000 3.088 214 G HA2 -0.075 3.887 3.960 0.002 0.000 0.212 214 G HA3 -0.075 3.887 3.960 0.002 0.000 0.212 214 G C 1.452 176.014 174.900 -0.562 0.000 1.173 214 G CA -0.108 44.549 45.100 -0.738 0.000 0.779 214 G HN 0.443 nan 8.290 nan 0.000 0.540 215 S N 0.215 115.596 115.700 -0.531 0.000 2.353 215 S HA -0.157 4.314 4.470 0.002 0.000 0.222 215 S C 2.530 177.107 174.600 -0.038 0.000 1.035 215 S CA 1.355 59.501 58.200 -0.090 0.000 1.025 215 S CB -0.220 62.992 63.200 0.020 0.000 0.902 215 S HN 0.218 nan 8.310 nan 0.000 0.440 216 V N 1.819 121.679 119.914 -0.091 0.000 2.307 216 V HA -0.118 4.003 4.120 0.002 0.000 0.245 216 V C 2.262 178.347 176.094 -0.016 0.000 1.045 216 V CA 1.504 63.765 62.300 -0.065 0.000 1.024 216 V CB -0.713 31.021 31.823 -0.147 0.000 0.651 216 V HN 0.347 nan 8.190 nan 0.000 0.449 217 L N 0.913 122.105 121.223 -0.051 0.000 2.042 217 L HA -0.118 4.223 4.340 0.002 0.000 0.210 217 L C 2.422 179.343 176.870 0.085 0.000 1.076 217 L CA 2.400 57.251 54.840 0.017 0.000 0.749 217 L CB -0.972 41.088 42.059 0.001 0.000 0.893 217 L HN 0.228 nan 8.230 nan 0.000 0.432 218 A N -1.682 121.183 122.820 0.075 0.000 1.858 218 A HA -0.218 4.103 4.320 0.002 0.000 0.216 218 A C 2.521 180.167 177.584 0.104 0.000 1.190 218 A CA 1.981 54.088 52.037 0.116 0.000 0.617 218 A CB -1.237 17.867 19.000 0.174 0.000 0.827 218 A HN 0.518 nan 8.150 nan 0.000 0.443 219 S N -2.060 113.698 115.700 0.098 0.000 2.356 219 S HA -0.193 4.278 4.470 0.002 0.000 0.223 219 S C 1.932 176.579 174.600 0.079 0.000 1.032 219 S CA 1.706 59.956 58.200 0.083 0.000 1.005 219 S CB -0.546 62.699 63.200 0.074 0.000 0.867 219 S HN 0.640 nan 8.310 nan 0.000 0.449 220 Y N 1.471 121.756 120.300 -0.025 0.000 2.163 220 Y HA 0.090 4.641 4.550 0.002 0.000 0.288 220 Y C 2.271 178.155 175.900 -0.027 0.000 1.136 220 Y CA 1.767 59.841 58.100 -0.043 0.000 1.147 220 Y CB -0.844 37.566 38.460 -0.083 0.000 0.987 220 Y HN 0.301 nan 8.280 nan 0.000 0.509 221 G N -0.814 108.011 108.800 0.042 0.000 2.880 221 G HA2 -0.140 3.821 3.960 0.002 0.000 0.209 221 G HA3 -0.140 3.821 3.960 0.002 0.000 0.209 221 G C 0.181 175.059 174.900 -0.037 0.000 1.157 221 G CA 0.439 45.517 45.100 -0.037 0.000 0.779 221 G HN 0.495 nan 8.290 nan 0.000 0.539 222 N N -1.000 117.695 118.700 -0.009 0.000 2.727 222 N HA -0.181 4.560 4.740 0.002 0.000 0.251 222 N C -0.223 175.310 175.510 0.039 0.000 1.040 222 N CA 0.880 53.938 53.050 0.013 0.000 0.712 222 N CB -1.478 36.999 38.487 -0.017 0.000 0.912 222 N HN 0.752 nan 8.380 nan 0.000 0.545 223 V N -2.119 117.834 119.914 0.066 0.000 3.102 223 V HA 0.711 4.832 4.120 0.002 0.000 0.312 223 V C 0.636 176.800 176.094 0.117 0.000 1.135 223 V CA -1.199 61.147 62.300 0.077 0.000 1.022 223 V CB 2.071 33.933 31.823 0.064 0.000 1.056 223 V HN 0.101 nan 8.190 nan 0.000 0.436 224 I N 1.963 122.611 120.570 0.129 0.000 2.365 224 I HA 0.527 4.699 4.170 0.002 0.000 0.291 224 I C -0.560 175.676 176.117 0.197 0.000 1.004 224 I CA -0.654 60.749 61.300 0.172 0.000 1.311 224 I CB 1.779 39.873 38.000 0.157 0.000 1.401 224 I HN 0.455 nan 8.210 nan 0.000 0.491 225 V N 7.670 127.747 119.914 0.272 0.000 2.555 225 V HA 0.503 4.624 4.120 0.002 0.000 0.302 225 V C -0.102 176.239 176.094 0.411 0.000 1.038 225 V CA -0.523 61.974 62.300 0.328 0.000 0.887 225 V CB 2.018 34.014 31.823 0.288 0.000 0.991 225 V HN 0.466 nan 8.190 nan 0.000 0.434 226 I N 3.713 124.501 120.570 0.363 0.000 2.545 226 I HA 0.555 4.726 4.170 0.002 0.000 0.292 226 I C -0.002 176.305 176.117 0.317 0.000 1.040 226 I CA -0.364 61.120 61.300 0.307 0.000 1.068 226 I CB 2.598 40.707 38.000 0.182 0.000 1.251 226 I HN 0.736 nan 8.210 nan 0.000 0.424 227 T N 2.952 117.708 114.554 0.336 0.000 2.856 227 T HA 0.797 5.149 4.350 0.002 0.000 0.283 227 T C -0.578 174.263 174.700 0.236 0.000 1.008 227 T CA -0.710 61.578 62.100 0.313 0.000 0.997 227 T CB 1.922 71.027 68.868 0.395 0.000 0.992 227 T HN 0.212 nan 8.240 nan 0.000 0.454 228 V N 2.687 122.729 119.914 0.215 0.000 2.769 228 V HA 0.546 4.667 4.120 0.002 0.000 0.312 228 V C -0.475 175.821 176.094 0.338 0.000 1.061 228 V CA -1.112 61.306 62.300 0.196 0.000 0.931 228 V CB 2.056 33.907 31.823 0.047 0.000 1.010 228 V HN 0.929 nan 8.190 nan 0.000 0.433 229 N N 2.569 121.473 118.700 0.341 0.000 2.417 229 N HA 0.527 5.269 4.740 0.002 0.000 0.274 229 N C -1.444 174.271 175.510 0.341 0.000 0.987 229 N CA -0.229 52.991 53.050 0.285 0.000 0.912 229 N CB 2.214 40.821 38.487 0.201 0.000 1.177 229 N HN 0.775 nan 8.380 nan 0.000 0.490 230 Y N -0.814 119.618 120.300 0.219 0.000 2.570 230 Y HA 0.552 5.104 4.550 0.002 0.000 0.345 230 Y C 0.304 176.262 175.900 0.096 0.000 1.014 230 Y CA -1.381 56.810 58.100 0.151 0.000 1.063 230 Y CB 0.764 39.283 38.460 0.098 0.000 1.272 230 Y HN 0.157 nan 8.280 nan 0.000 0.477 231 R N 1.979 122.541 120.500 0.102 0.000 2.585 231 R HA 0.285 4.627 4.340 0.002 0.000 0.275 231 R C -0.885 175.418 176.300 0.005 0.000 1.018 231 R CA 0.173 56.257 56.100 -0.027 0.000 1.072 231 R CB 0.139 30.397 30.300 -0.069 0.000 0.953 231 R HN 0.680 nan 8.270 nan 0.000 0.419 232 L N 1.676 122.904 121.223 0.009 0.000 2.313 232 L HA 0.449 4.791 4.340 0.002 0.000 0.268 232 L C 1.434 178.447 176.870 0.238 0.000 1.010 232 L CA -0.416 54.533 54.840 0.181 0.000 0.814 232 L CB 1.493 43.597 42.059 0.075 0.000 1.304 232 L HN 0.901 nan 8.230 nan 0.000 0.441 233 G N 0.601 109.644 108.800 0.404 0.000 2.684 233 G HA2 -0.323 3.639 3.960 0.002 0.000 0.332 233 G HA3 -0.323 3.639 3.960 0.002 0.000 0.332 233 G C 0.964 175.976 174.900 0.186 0.000 1.306 233 G CA 0.520 45.805 45.100 0.308 0.000 1.002 233 G HN 0.441 nan 8.290 nan 0.000 0.545 234 V N 0.941 120.757 119.914 -0.164 0.000 2.252 234 V HA -0.198 3.923 4.120 0.002 0.000 0.249 234 V C 2.996 179.152 176.094 0.102 0.000 1.056 234 V CA 2.704 64.799 62.300 -0.341 0.000 1.022 234 V CB -0.802 30.789 31.823 -0.387 0.000 0.641 234 V HN 0.499 nan 8.190 nan 0.000 0.445 235 L N 0.247 121.512 121.223 0.069 0.000 2.131 235 L HA -0.074 4.267 4.340 0.002 0.000 0.210 235 L C 2.395 179.295 176.870 0.050 0.000 1.092 235 L CA 1.583 56.428 54.840 0.010 0.000 0.759 235 L CB -0.833 41.138 42.059 -0.147 0.000 0.903 235 L HN 0.505 nan 8.230 nan 0.000 0.435 236 G N -1.705 107.105 108.800 0.017 0.000 2.744 236 G HA2 -0.028 3.934 3.960 0.002 0.000 0.211 236 G HA3 -0.028 3.934 3.960 0.002 0.000 0.211 236 G C 0.852 175.366 174.900 -0.643 0.000 1.146 236 G CA 0.027 44.959 45.100 -0.280 0.000 0.787 236 G HN 0.320 nan 8.290 nan 0.000 0.534 237 F N -0.636 119.484 119.950 0.284 0.000 2.899 237 F HA 0.418 4.946 4.527 0.002 0.000 0.337 237 F C 0.451 176.398 175.800 0.244 0.000 1.129 237 F CA -1.005 57.101 58.000 0.176 0.000 1.128 237 F CB 0.271 39.325 39.000 0.089 0.000 1.154 237 F HN -0.091 nan 8.300 nan 0.000 0.531 238 L N 1.383 122.862 121.223 0.426 0.000 2.525 238 L HA 0.343 4.685 4.340 0.002 0.000 0.278 238 L C 0.295 177.287 176.870 0.203 0.000 1.218 238 L CA 0.596 55.633 54.840 0.328 0.000 0.878 238 L CB 0.679 42.754 42.059 0.028 0.000 1.127 238 L HN 0.125 nan 8.230 nan 0.000 0.492 239 S N 1.479 117.275 115.700 0.161 0.000 2.548 239 S HA 0.390 4.861 4.470 0.002 0.000 0.276 239 S C 0.417 175.044 174.600 0.046 0.000 1.129 239 S CA -0.096 58.144 58.200 0.067 0.000 0.931 239 S CB 1.624 64.845 63.200 0.034 0.000 1.068 239 S HN 0.795 nan 8.310 nan 0.000 0.480 240 T N 0.802 115.365 114.554 0.014 0.000 3.107 240 T HA 0.381 4.732 4.350 0.002 0.000 0.249 240 T C 1.490 176.194 174.700 0.008 0.000 1.096 240 T CA 0.615 62.719 62.100 0.007 0.000 1.012 240 T CB -0.125 68.739 68.868 -0.007 0.000 0.977 240 T HN 1.779 nan 8.240 nan 0.000 0.527 241 G N 2.072 110.878 108.800 0.010 0.000 2.184 241 G HA2 -0.231 3.730 3.960 0.002 0.000 0.264 241 G HA3 -0.231 3.730 3.960 0.002 0.000 0.264 241 G C -0.178 174.728 174.900 0.010 0.000 0.975 241 G CA 0.500 45.604 45.100 0.007 0.000 0.642 241 G HN 0.896 nan 8.290 nan 0.000 0.536 242 D N -2.818 117.589 120.400 0.013 0.000 2.989 242 D HA 0.491 5.132 4.640 0.002 0.000 0.284 242 D C 1.110 177.425 176.300 0.026 0.000 1.212 242 D CA -0.411 53.600 54.000 0.018 0.000 1.055 242 D CB -0.283 40.526 40.800 0.016 0.000 1.351 242 D HN -0.120 nan 8.370 nan 0.000 0.611 243 Q N -0.625 119.194 119.800 0.031 0.000 2.435 243 Q HA 0.202 4.543 4.340 0.002 0.000 0.207 243 Q C 1.801 177.831 176.000 0.050 0.000 0.956 243 Q CA 1.011 56.840 55.803 0.044 0.000 0.917 243 Q CB -0.221 28.543 28.738 0.043 0.000 0.997 243 Q HN 0.597 nan 8.270 nan 0.000 0.497 244 A N 1.230 124.072 122.820 0.037 0.000 1.883 244 A HA 0.102 4.423 4.320 0.002 0.000 0.217 244 A C 1.120 178.733 177.584 0.048 0.000 1.186 244 A CA 1.565 53.622 52.037 0.033 0.000 0.624 244 A CB -0.054 18.953 19.000 0.011 0.000 0.822 244 A HN 0.250 nan 8.150 nan 0.000 0.444 245 A N -1.212 121.638 122.820 0.050 0.000 2.599 245 A HA 0.575 4.896 4.320 0.002 0.000 0.281 245 A C 0.273 177.916 177.584 0.098 0.000 1.137 245 A CA -0.479 51.623 52.037 0.109 0.000 0.767 245 A CB 0.772 19.757 19.000 -0.025 0.000 1.266 245 A HN 0.256 nan 8.150 nan 0.000 0.420 246 K N 1.465 121.931 120.400 0.111 0.000 2.432 246 K HA 0.291 4.613 4.320 0.002 0.000 0.196 246 K C 1.178 177.676 176.600 -0.171 0.000 1.038 246 K CA 0.786 57.066 56.287 -0.012 0.000 0.986 246 K CB 0.063 32.567 32.500 0.006 0.000 0.782 246 K HN 1.473 nan 8.250 nan 0.000 0.485 247 G N 1.745 110.318 108.800 -0.378 0.000 2.693 247 G HA2 -0.299 3.662 3.960 0.002 0.000 0.226 247 G HA3 -0.299 3.662 3.960 0.002 0.000 0.226 247 G C -0.341 173.996 174.900 -0.939 0.000 1.354 247 G CA -0.337 44.386 45.100 -0.629 0.000 0.873 247 G HN 0.275 nan 8.290 nan 0.000 0.562 248 N N -1.817 116.574 118.700 -0.514 0.000 2.714 248 N HA -0.226 4.516 4.740 0.002 0.000 0.250 248 N C 0.958 176.170 175.510 -0.496 0.000 1.117 248 N CA 1.874 54.712 53.050 -0.354 0.000 0.719 248 N CB -1.329 37.002 38.487 -0.260 0.000 1.081 248 N HN 0.675 nan 8.380 nan 0.000 0.557 249 Y N -0.154 119.987 120.300 -0.265 0.000 2.224 249 Y HA -0.057 4.494 4.550 0.002 0.000 0.289 249 Y C 2.590 178.320 175.900 -0.283 0.000 1.146 249 Y CA 1.500 59.461 58.100 -0.231 0.000 1.182 249 Y CB -0.717 37.641 38.460 -0.170 0.000 0.983 249 Y HN 0.251 nan 8.280 nan 0.000 0.524 250 G N -0.042 108.477 108.800 -0.467 0.000 2.422 250 G HA2 -0.188 3.773 3.960 0.002 0.000 0.218 250 G HA3 -0.188 3.773 3.960 0.002 0.000 0.218 250 G C 1.668 176.522 174.900 -0.076 0.000 1.146 250 G CA 0.930 45.896 45.100 -0.224 0.000 0.769 250 G HN 0.372 nan 8.290 nan 0.000 0.547 251 L N -0.239 120.922 121.223 -0.102 0.000 2.109 251 L HA 0.097 4.438 4.340 0.002 0.000 0.207 251 L C 2.818 179.618 176.870 -0.117 0.000 1.086 251 L CA 0.353 55.131 54.840 -0.102 0.000 0.760 251 L CB -0.314 41.698 42.059 -0.077 0.000 0.910 251 L HN 0.175 nan 8.230 nan 0.000 0.437 252 L N -0.450 120.697 121.223 -0.127 0.000 2.141 252 L HA -0.203 4.139 4.340 0.002 0.000 0.209 252 L C 2.119 178.997 176.870 0.013 0.000 1.094 252 L CA 0.843 55.624 54.840 -0.097 0.000 0.763 252 L CB -0.528 41.470 42.059 -0.100 0.000 0.908 252 L HN 0.283 nan 8.230 nan 0.000 0.437 253 D N 0.173 120.604 120.400 0.051 0.000 2.117 253 D HA -0.137 4.505 4.640 0.002 0.000 0.198 253 D C 2.395 178.775 176.300 0.134 0.000 0.982 253 D CA 1.105 55.212 54.000 0.178 0.000 0.828 253 D CB -0.127 40.813 40.800 0.234 0.000 0.967 253 D HN 0.255 nan 8.370 nan 0.000 0.464 254 L N 0.419 121.636 121.223 -0.009 0.000 2.046 254 L HA -0.131 4.211 4.340 0.002 0.000 0.208 254 L C 2.504 179.317 176.870 -0.094 0.000 1.077 254 L CA 0.706 55.469 54.840 -0.128 0.000 0.747 254 L CB -0.275 41.636 42.059 -0.246 0.000 0.896 254 L HN 0.009 nan 8.230 nan 0.000 0.432 255 I N -0.539 120.014 120.570 -0.028 0.000 2.226 255 I HA -0.296 3.875 4.170 0.002 0.000 0.245 255 I C 2.680 178.852 176.117 0.092 0.000 1.100 255 I CA 1.041 62.368 61.300 0.044 0.000 1.374 255 I CB -0.148 37.900 38.000 0.079 0.000 1.057 255 I HN 0.308 nan 8.210 nan 0.000 0.413 256 Q N 1.371 121.242 119.800 0.119 0.000 2.119 256 Q HA -0.147 4.195 4.340 0.002 0.000 0.201 256 Q C 2.110 178.217 176.000 0.179 0.000 0.972 256 Q CA 2.143 58.068 55.803 0.204 0.000 0.847 256 Q CB -0.294 28.606 28.738 0.270 0.000 0.903 256 Q HN 0.477 nan 8.270 nan 0.000 0.433 257 A N 0.113 122.868 122.820 -0.108 0.000 1.930 257 A HA -0.089 4.232 4.320 0.002 0.000 0.217 257 A C 2.100 179.651 177.584 -0.054 0.000 1.175 257 A CA 1.329 53.081 52.037 -0.475 0.000 0.627 257 A CB -0.672 17.757 19.000 -0.951 0.000 0.815 257 A HN 0.452 nan 8.150 nan 0.000 0.443 258 L N -1.159 120.057 121.223 -0.013 0.000 2.093 258 L HA -0.148 4.193 4.340 0.002 0.000 0.208 258 L C 2.854 179.817 176.870 0.156 0.000 1.085 258 L CA 1.180 56.059 54.840 0.066 0.000 0.755 258 L CB -0.424 41.662 42.059 0.044 0.000 0.904 258 L HN 0.351 nan 8.230 nan 0.000 0.435 259 R N -1.105 119.505 120.500 0.182 0.000 2.075 259 R HA -0.209 4.133 4.340 0.002 0.000 0.232 259 R C 2.098 178.537 176.300 0.231 0.000 1.126 259 R CA 1.817 58.034 56.100 0.195 0.000 0.963 259 R CB -0.507 29.915 30.300 0.203 0.000 0.858 259 R HN 0.389 nan 8.270 nan 0.000 0.435 260 W N 1.726 123.104 121.300 0.130 0.000 2.358 260 W HA -0.186 4.475 4.660 0.002 0.000 0.303 260 W C 1.921 178.531 176.519 0.153 0.000 1.208 260 W CA 1.883 59.342 57.345 0.190 0.000 1.274 260 W CB -0.259 29.316 29.460 0.191 0.000 1.138 260 W HN -0.072 nan 8.180 nan 0.000 0.515 261 T N -0.647 114.169 114.554 0.437 0.000 2.708 261 T HA -0.269 4.082 4.350 0.002 0.000 0.266 261 T C 1.961 176.691 174.700 0.050 0.000 1.037 261 T CA 1.874 64.137 62.100 0.271 0.000 1.146 261 T CB -0.939 68.073 68.868 0.241 0.000 0.865 261 T HN 0.224 nan 8.240 nan 0.000 0.435 262 S N 0.840 116.579 115.700 0.065 0.000 2.370 262 S HA -0.164 4.308 4.470 0.002 0.000 0.226 262 S C 1.979 176.534 174.600 -0.076 0.000 1.033 262 S CA 1.498 59.709 58.200 0.017 0.000 1.011 262 S CB -0.283 62.953 63.200 0.061 0.000 0.852 262 S HN 0.591 nan 8.310 nan 0.000 0.457 263 E N 0.076 120.213 120.200 -0.105 0.000 2.230 263 E HA 0.088 4.440 4.350 0.002 0.000 0.192 263 E C 1.454 177.854 176.600 -0.333 0.000 0.987 263 E CA 0.559 56.850 56.400 -0.181 0.000 0.841 263 E CB 0.045 29.682 29.700 -0.105 0.000 0.783 263 E HN 0.547 nan 8.360 nan 0.000 0.481 264 N N 0.077 118.522 118.700 -0.425 0.000 2.257 264 N HA 0.029 4.770 4.740 0.002 0.000 0.200 264 N C 1.438 176.859 175.510 -0.148 0.000 1.163 264 N CA 0.060 52.872 53.050 -0.396 0.000 0.891 264 N CB 0.592 38.583 38.487 -0.827 0.000 1.067 264 N HN 0.046 nan 8.380 nan 0.000 0.497 265 I N 2.038 122.541 120.570 -0.111 0.000 2.567 265 I HA -0.043 4.128 4.170 0.002 0.000 0.257 265 I C 2.132 178.309 176.117 0.099 0.000 1.184 265 I CA 0.825 62.191 61.300 0.110 0.000 1.451 265 I CB -0.526 37.511 38.000 0.062 0.000 1.089 265 I HN 0.047 nan 8.210 nan 0.000 0.441 266 G N -0.304 108.394 108.800 -0.171 0.000 2.448 266 G HA2 -0.262 3.699 3.960 0.002 0.000 0.219 266 G HA3 -0.262 3.699 3.960 0.002 0.000 0.219 266 G C 1.373 176.189 174.900 -0.140 0.000 1.127 266 G CA 0.503 45.481 45.100 -0.204 0.000 0.766 266 G HN 0.377 nan 8.290 nan 0.000 0.552 267 F N -0.172 119.773 119.950 -0.008 0.000 2.451 267 F HA 0.220 4.749 4.527 0.002 0.000 0.299 267 F C 1.643 177.266 175.800 -0.295 0.000 1.101 267 F CA -0.016 57.877 58.000 -0.178 0.000 1.436 267 F CB -0.399 38.418 39.000 -0.305 0.000 1.074 267 F HN 0.115 nan 8.300 nan 0.000 0.553 268 F N -0.839 119.161 119.950 0.083 0.000 2.695 268 F HA 0.398 4.926 4.527 0.002 0.000 0.303 268 F C 1.785 177.623 175.800 0.063 0.000 1.091 268 F CA 0.462 58.486 58.000 0.040 0.000 1.300 268 F CB 0.092 39.088 39.000 -0.007 0.000 1.071 268 F HN 0.008 nan 8.300 nan 0.000 0.578 269 G N 0.467 109.377 108.800 0.183 0.000 2.144 269 G HA2 -0.149 3.812 3.960 0.002 0.000 0.218 269 G HA3 -0.149 3.812 3.960 0.002 0.000 0.218 269 G C 0.492 175.457 174.900 0.108 0.000 0.988 269 G CA -0.333 44.841 45.100 0.123 0.000 0.659 269 G HN 0.686 nan 8.290 nan 0.000 0.522 270 G N -0.646 108.224 108.800 0.117 0.000 2.451 270 G HA2 0.500 4.462 3.960 0.002 0.000 0.303 270 G HA3 0.500 4.462 3.960 0.002 0.000 0.303 270 G C -0.848 174.071 174.900 0.032 0.000 1.166 270 G CA 0.126 45.276 45.100 0.083 0.000 0.884 270 G HN 0.198 nan 8.290 nan 0.000 0.514 271 D N 1.005 121.422 120.400 0.028 0.000 2.412 271 D HA 0.286 4.927 4.640 0.002 0.000 0.224 271 D C -1.176 175.129 176.300 0.008 0.000 1.093 271 D CA -2.328 51.676 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 0.062 nan 8.370 nan 0.000 0.507 272 P HA -0.049 nan 4.420 nan 0.000 0.234 272 P C 1.217 178.527 177.300 0.016 0.000 1.167 272 P CA 0.404 63.504 63.100 0.001 0.000 0.763 272 P CB 0.477 32.155 31.700 -0.036 0.000 0.835 273 L N -1.110 120.115 121.223 0.003 0.000 2.592 273 L HA 0.148 4.490 4.340 0.002 0.000 0.227 273 L C 1.317 178.191 176.870 0.006 0.000 1.127 273 L CA 0.293 55.134 54.840 0.002 0.000 0.884 273 L CB -0.086 41.965 42.059 -0.013 0.000 1.065 273 L HN -0.177 nan 8.230 nan 0.000 0.457 274 R N 0.705 121.214 120.500 0.014 0.000 2.681 274 R HA 0.431 4.772 4.340 0.002 0.000 0.277 274 R C -0.846 175.475 176.300 0.035 0.000 1.563 274 R CA -0.136 55.967 56.100 0.006 0.000 1.673 274 R CB 1.009 31.300 30.300 -0.015 0.000 1.258 274 R HN 0.101 nan 8.270 nan 0.000 0.650 275 I N 1.053 121.672 120.570 0.081 0.000 2.354 275 I HA 0.279 4.450 4.170 0.002 0.000 0.292 275 I C 0.041 176.252 176.117 0.155 0.000 0.989 275 I CA -0.378 60.996 61.300 0.122 0.000 1.188 275 I CB 2.171 40.274 38.000 0.170 0.000 1.342 275 I HN 0.093 nan 8.210 nan 0.000 0.457 276 T N 5.945 120.565 114.554 0.110 0.000 2.792 276 T HA 0.433 4.785 4.350 0.002 0.000 0.280 276 T C -0.275 174.504 174.700 0.132 0.000 0.990 276 T CA -0.538 61.634 62.100 0.119 0.000 0.960 276 T CB 1.695 70.590 68.868 0.044 0.000 0.939 276 T HN 0.383 nan 8.240 nan 0.000 0.439 277 V N 2.391 122.356 119.914 0.084 0.000 2.472 277 V HA 0.934 5.056 4.120 0.002 0.000 0.290 277 V C -0.621 175.594 176.094 0.203 0.000 1.037 277 V CA -1.064 61.247 62.300 0.018 0.000 0.908 277 V CB 0.463 32.040 31.823 -0.411 0.000 0.985 277 V HN 0.860 nan 8.190 nan 0.000 0.454 278 F N 1.345 121.241 119.950 -0.090 0.000 2.613 278 F HA 1.046 5.574 4.527 0.002 0.000 0.310 278 F C -0.089 175.568 175.800 -0.238 0.000 1.085 278 F CA -0.432 57.545 58.000 -0.039 0.000 0.945 278 F CB 2.060 41.158 39.000 0.163 0.000 1.298 278 F HN 0.999 nan 8.300 nan 0.000 0.455 279 G N 0.536 109.199 108.800 -0.229 0.000 2.632 279 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 -2.338 172.496 174.900 -0.110 0.000 1.465 279 G CA -0.791 43.955 45.100 -0.590 0.000 0.824 279 G HN 0.840 nan 8.290 nan 0.000 0.509 280 S N -0.544 115.140 115.700 -0.026 0.000 2.532 280 S HA 0.795 5.267 4.470 0.002 0.000 0.301 280 S C 1.052 175.704 174.600 0.087 0.000 1.083 280 S CA 1.335 59.607 58.200 0.121 0.000 1.025 280 S CB 0.960 64.285 63.200 0.209 0.000 1.056 280 S HN 2.660 nan 8.310 nan 0.000 0.494 281 G N 3.107 112.028 108.800 0.201 0.000 2.583 281 G HA2 -0.239 3.722 3.960 0.002 0.000 0.292 281 G HA3 -0.239 3.722 3.960 0.002 0.000 0.292 281 G C 1.115 176.028 174.900 0.022 0.000 1.203 281 G CA 0.390 45.661 45.100 0.285 0.000 0.987 281 G HN 1.753 nan 8.290 nan 0.000 0.554 282 A N -0.108 122.607 122.820 -0.176 0.000 2.076 282 A HA 0.257 4.578 4.320 0.002 0.000 0.220 282 A C 2.845 180.241 177.584 -0.312 0.000 1.160 282 A CA 2.528 54.298 52.037 -0.445 0.000 0.653 282 A CB -1.035 17.427 19.000 -0.897 0.000 0.801 282 A HN 2.182 nan 8.150 nan 0.000 0.455 283 G N -0.491 108.171 108.800 -0.229 0.000 2.408 283 G HA2 0.051 4.013 3.960 0.002 0.000 0.217 283 G HA3 0.051 4.013 3.960 0.002 0.000 0.217 283 G C 1.469 176.231 174.900 -0.231 0.000 1.150 283 G CA 1.113 46.041 45.100 -0.286 0.000 0.776 283 G HN 0.652 nan 8.290 nan 0.000 0.542 284 G N 0.565 109.293 108.800 -0.121 0.000 2.408 284 G HA2 -0.092 3.869 3.960 0.002 0.000 0.217 284 G HA3 -0.092 3.869 3.960 0.002 0.000 0.217 284 G C 2.080 176.950 174.900 -0.049 0.000 1.150 284 G CA 1.325 46.392 45.100 -0.056 0.000 0.776 284 G HN 0.407 nan 8.290 nan 0.000 0.542 285 S N -0.192 115.484 115.700 -0.041 0.000 2.368 285 S HA -0.160 4.311 4.470 0.002 0.000 0.225 285 S C 2.442 177.037 174.600 -0.009 0.000 1.030 285 S CA 1.153 59.355 58.200 0.003 0.000 0.999 285 S CB -0.484 62.745 63.200 0.049 0.000 0.844 285 S HN 0.517 nan 8.310 nan 0.000 0.459 286 C N 1.044 120.313 119.300 -0.051 0.000 2.429 286 C HA -0.022 4.440 4.460 0.002 0.000 0.277 286 C C 2.666 177.571 174.990 -0.142 0.000 1.262 286 C CA 0.413 59.371 59.018 -0.100 0.000 1.733 286 C CB -1.313 26.293 27.740 -0.223 0.000 2.010 286 C HN 0.406 nan 8.230 nan 0.000 0.483 287 V N 1.560 121.374 119.914 -0.167 0.000 2.287 287 V HA -0.274 3.847 4.120 0.002 0.000 0.248 287 V C 1.978 178.010 176.094 -0.103 0.000 1.053 287 V CA 2.552 64.748 62.300 -0.173 0.000 1.027 287 V CB -0.875 30.858 31.823 -0.149 0.000 0.646 287 V HN 0.590 nan 8.190 nan 0.000 0.447 288 N N -0.154 118.509 118.700 -0.062 0.000 2.142 288 N HA -0.092 4.649 4.740 0.002 0.000 0.186 288 N C 1.765 177.273 175.510 -0.002 0.000 1.023 288 N CA 1.109 54.144 53.050 -0.025 0.000 0.852 288 N CB -0.248 38.235 38.487 -0.006 0.000 0.998 288 N HN 0.364 nan 8.380 nan 0.000 0.424 289 L N 0.525 121.741 121.223 -0.012 0.000 2.083 289 L HA -0.141 4.201 4.340 0.002 0.000 0.209 289 L C 1.968 178.849 176.870 0.019 0.000 1.083 289 L CA 0.834 55.672 54.840 -0.002 0.000 0.752 289 L CB -0.399 41.642 42.059 -0.029 0.000 0.899 289 L HN 0.251 nan 8.230 nan 0.000 0.433 290 L N -0.396 120.830 121.223 0.004 0.000 2.083 290 L HA -0.189 4.153 4.340 0.002 0.000 0.209 290 L C 2.743 179.727 176.870 0.191 0.000 1.083 290 L CA 1.833 56.714 54.840 0.069 0.000 0.752 290 L CB -0.949 41.101 42.059 -0.015 0.000 0.899 290 L HN 0.468 nan 8.230 nan 0.000 0.433 291 T N -2.681 111.953 114.554 0.133 0.000 3.051 291 T HA -0.071 4.280 4.350 0.002 0.000 0.269 291 T C 1.512 176.369 174.700 0.262 0.000 1.127 291 T CA 0.707 62.889 62.100 0.137 0.000 1.107 291 T CB -0.216 68.640 68.868 -0.021 0.000 0.898 291 T HN 0.290 nan 8.240 nan 0.000 0.517 292 L N 0.670 122.004 121.223 0.184 0.000 2.640 292 L HA 0.351 4.693 4.340 0.002 0.000 0.230 292 L C 1.160 178.129 176.870 0.165 0.000 1.123 292 L CA -0.308 54.644 54.840 0.187 0.000 0.900 292 L CB 0.231 42.367 42.059 0.128 0.000 1.146 292 L HN 0.175 nan 8.230 nan 0.000 0.484 293 S N -0.718 115.081 115.700 0.165 0.000 2.508 293 S HA 0.149 4.620 4.470 0.002 0.000 0.284 293 S C 1.055 175.762 174.600 0.178 0.000 1.192 293 S CA -0.573 57.715 58.200 0.146 0.000 1.070 293 S CB 0.788 64.048 63.200 0.100 0.000 1.004 293 S HN 0.512 nan 8.310 nan 0.000 0.493 294 H N 3.671 122.857 119.070 0.193 0.000 2.521 294 H HA 0.037 4.594 4.556 0.002 0.000 0.286 294 H C 0.805 176.180 175.328 0.077 0.000 1.034 294 H CA 1.485 57.591 56.048 0.097 0.000 1.278 294 H CB -0.468 29.305 29.762 0.018 0.000 1.386 294 H HN 0.708 nan 8.280 nan 0.000 0.567 295 Y N 0.987 121.069 120.300 -0.363 0.000 2.497 295 Y HA 0.043 4.594 4.550 0.002 0.000 0.292 295 Y C 1.158 177.081 175.900 0.039 0.000 1.137 295 Y CA 0.919 58.916 58.100 -0.171 0.000 1.285 295 Y CB 0.154 38.495 38.460 -0.198 0.000 0.991 295 Y HN 0.159 nan 8.280 nan 0.000 0.556 296 S N 1.944 117.780 115.700 0.227 0.000 4.087 296 S HA 0.054 4.525 4.470 0.002 0.000 0.213 296 S C 0.241 174.939 174.600 0.165 0.000 1.415 296 S CA -0.641 57.717 58.200 0.264 0.000 0.893 296 S CB -1.114 62.303 63.200 0.361 0.000 1.529 296 S HN 0.411 nan 8.310 nan 0.000 0.457 307 G N 2.538 111.284 108.800 -0.090 0.000 2.234 307 G HA2 -0.289 3.673 3.960 0.002 0.000 0.235 307 G HA3 -0.289 3.673 3.960 0.002 0.000 0.235 307 G C 0.510 175.420 174.900 0.017 0.000 0.997 307 G CA 0.332 45.408 45.100 -0.041 0.000 0.623 307 G HN 0.510 nan 8.290 nan 0.000 0.514 308 L N 0.759 122.011 121.223 0.049 0.000 1.970 308 L HA 0.361 4.703 4.340 0.002 0.000 0.212 308 L C 1.228 178.267 176.870 0.281 0.000 1.071 308 L CA 2.812 57.756 54.840 0.172 0.000 0.751 308 L CB -0.545 41.672 42.059 0.263 0.000 0.889 308 L HN 0.773 nan 8.230 nan 0.000 0.432 309 F N -4.175 115.871 119.950 0.160 0.000 2.629 309 F HA 0.627 5.156 4.527 0.002 0.000 0.316 309 F C 0.552 176.493 175.800 0.235 0.000 1.081 309 F CA -0.879 57.214 58.000 0.155 0.000 0.954 309 F CB 1.002 40.074 39.000 0.120 0.000 1.337 309 F HN -0.238 nan 8.300 nan 0.000 0.474 310 Q N 0.135 120.108 119.800 0.287 0.000 2.353 310 Q HA 0.399 4.740 4.340 0.002 0.000 0.240 310 Q C -0.503 175.654 176.000 0.262 0.000 0.868 310 Q CA 0.436 56.340 55.803 0.169 0.000 0.944 310 Q CB 0.708 29.474 28.738 0.047 0.000 1.104 310 Q HN 0.651 nan 8.270 nan 0.000 0.531 311 R N -0.697 119.989 120.500 0.311 0.000 2.774 311 R HA 0.886 5.227 4.340 0.002 0.000 0.272 311 R C -1.395 175.094 176.300 0.314 0.000 1.000 311 R CA -0.930 55.305 56.100 0.225 0.000 0.906 311 R CB 1.866 32.084 30.300 -0.138 0.000 1.227 311 R HN -0.020 nan 8.270 nan 0.000 0.468 312 A N 1.843 124.835 122.820 0.287 0.000 2.455 312 A HA 0.706 5.028 4.320 0.002 0.000 0.300 312 A C -1.032 176.620 177.584 0.113 0.000 1.040 312 A CA -0.717 51.415 52.037 0.158 0.000 0.697 312 A CB 1.229 20.238 19.000 0.014 0.000 1.265 312 A HN 0.630 nan 8.150 nan 0.000 0.407 313 I N 1.816 122.428 120.570 0.070 0.000 2.439 313 I HA 0.552 4.723 4.170 0.002 0.000 0.285 313 I C 0.230 176.377 176.117 0.051 0.000 1.021 313 I CA -0.455 60.821 61.300 -0.041 0.000 1.091 313 I CB 2.027 39.969 38.000 -0.096 0.000 1.242 313 I HN 0.728 nan 8.210 nan 0.000 0.439 314 A N 6.407 129.228 122.820 0.001 0.000 2.293 314 A HA 0.577 4.898 4.320 0.002 0.000 0.312 314 A C -0.533 177.102 177.584 0.085 0.000 1.309 314 A CA -0.515 51.539 52.037 0.029 0.000 0.839 314 A CB 0.486 19.474 19.000 -0.021 0.000 1.155 314 A HN 0.721 nan 8.150 nan 0.000 0.501 315 Q N 1.678 121.589 119.800 0.185 0.000 2.322 315 Q HA 0.446 4.788 4.340 0.002 0.000 0.256 315 Q C 0.039 176.168 176.000 0.216 0.000 0.960 315 Q CA -0.401 55.564 55.803 0.270 0.000 0.934 315 Q CB 1.025 29.985 28.738 0.371 0.000 1.200 315 Q HN 0.811 nan 8.270 nan 0.000 0.435 316 S N 1.233 117.049 115.700 0.193 0.000 3.559 316 S HA -0.162 4.309 4.470 0.002 0.000 0.369 316 S C 0.003 174.915 174.600 0.520 0.000 0.987 316 S CA 0.544 58.954 58.200 0.350 0.000 1.187 316 S CB -1.176 62.204 63.200 0.300 0.000 0.914 316 S HN 0.966 nan 8.310 nan 0.000 0.480 317 G N -0.076 108.906 108.800 0.304 0.000 2.717 317 G HA2 0.598 4.559 3.960 0.002 0.000 0.300 317 G HA3 0.598 4.559 3.960 0.002 0.000 0.300 317 G C -0.761 174.196 174.900 0.095 0.000 1.424 317 G CA 0.180 45.404 45.100 0.206 0.000 1.033 317 G HN 0.791 nan 8.290 nan 0.000 0.577 318 T N -1.477 113.112 114.554 0.059 0.000 2.804 318 T HA 0.734 5.086 4.350 0.002 0.000 0.290 318 T C 0.874 175.587 174.700 0.022 0.000 1.099 318 T CA 0.217 62.333 62.100 0.026 0.000 1.011 318 T CB 1.792 70.667 68.868 0.012 0.000 1.291 318 T HN 1.574 nan 8.240 nan 0.000 0.523 319 A N -0.146 122.683 122.820 0.015 0.000 2.308 319 A HA 0.479 4.800 4.320 0.002 0.000 0.217 319 A C 1.548 179.140 177.584 0.012 0.000 1.216 319 A CA -0.201 51.847 52.037 0.019 0.000 0.864 319 A CB -0.727 18.282 19.000 0.016 0.000 0.902 319 A HN 0.730 nan 8.150 nan 0.000 0.499 320 L N 0.255 121.469 121.223 -0.015 0.000 2.664 320 L HA 0.117 4.458 4.340 0.002 0.000 0.233 320 L C 1.017 177.812 176.870 -0.126 0.000 1.113 320 L CA 0.137 54.952 54.840 -0.041 0.000 0.896 320 L CB 0.012 42.047 42.059 -0.040 0.000 1.163 320 L HN 0.412 nan 8.230 nan 0.000 0.497 321 S N -0.611 114.982 115.700 -0.178 0.000 2.600 321 S HA 0.056 4.527 4.470 0.002 0.000 0.265 321 S C 1.453 175.830 174.600 -0.372 0.000 1.325 321 S CA -0.062 57.898 58.200 -0.400 0.000 1.002 321 S CB 1.378 64.258 63.200 -0.533 0.000 0.921 321 S HN 0.289 nan 8.310 nan 0.000 0.554 322 S N -0.030 115.297 115.700 -0.622 0.000 2.419 322 S HA -0.131 4.340 4.470 0.002 0.000 0.235 322 S C 1.016 175.446 174.600 -0.283 0.000 1.019 322 S CA 0.948 58.842 58.200 -0.511 0.000 0.982 322 S CB -0.832 61.877 63.200 -0.819 0.000 0.789 322 S HN 1.015 nan 8.310 nan 0.000 0.490 323 W N 0.612 121.781 121.300 -0.217 0.000 3.102 323 W HA 0.846 5.507 4.660 0.002 0.000 0.401 323 W C 1.368 177.867 176.519 -0.034 0.000 1.070 323 W CA -1.319 55.952 57.345 -0.123 0.000 1.921 323 W CB -0.809 28.560 29.460 -0.151 0.000 1.118 323 W HN 0.242 nan 8.180 nan 0.000 0.647 324 A N 0.284 123.265 122.820 0.268 0.000 2.021 324 A HA 0.368 4.690 4.320 0.002 0.000 0.216 324 A C 0.506 178.135 177.584 0.075 0.000 1.163 324 A CA 0.943 53.120 52.037 0.233 0.000 0.676 324 A CB -0.070 19.000 19.000 0.118 0.000 0.818 324 A HN 0.040 nan 8.150 nan 0.000 0.453 325 V N -0.429 119.453 119.914 -0.054 0.000 2.789 325 V HA 0.456 4.577 4.120 0.002 0.000 0.311 325 V C -0.216 175.664 176.094 -0.357 0.000 1.073 325 V CA -0.617 61.480 62.300 -0.338 0.000 0.921 325 V CB 1.902 33.359 31.823 -0.611 0.000 1.009 325 V HN 0.204 nan 8.190 nan 0.000 0.426 326 S N 2.669 118.139 115.700 -0.384 0.000 2.411 326 S HA 0.429 4.901 4.470 0.002 0.000 0.294 326 S C 0.296 174.729 174.600 -0.277 0.000 1.115 326 S CA -0.307 57.762 58.200 -0.219 0.000 1.071 326 S CB -0.084 63.009 63.200 -0.179 0.000 0.967 326 S HN 0.488 nan 8.310 nan 0.000 0.488 327 F N 2.747 122.702 119.950 0.009 0.000 2.698 327 F HA 0.263 4.792 4.527 0.002 0.000 0.295 327 F C 1.708 177.506 175.800 -0.002 0.000 1.124 327 F CA 0.168 58.166 58.000 -0.004 0.000 1.426 327 F CB 0.305 39.295 39.000 -0.017 0.000 1.120 327 F HN 0.564 nan 8.300 nan 0.000 0.583 328 Q N 0.902 120.806 119.800 0.174 0.000 2.462 328 Q HA 0.145 4.487 4.340 0.002 0.000 0.395 328 Q C -1.785 174.262 176.000 0.078 0.000 0.911 328 Q CA -1.454 54.399 55.803 0.084 0.000 1.112 328 Q CB 0.624 29.377 28.738 0.024 0.000 1.350 328 Q HN 0.104 nan 8.270 nan 0.000 0.407 329 P HA -0.247 nan 4.420 nan 0.000 0.215 329 P C 1.135 178.459 177.300 0.040 0.000 1.153 329 P CA 1.564 64.701 63.100 0.062 0.000 0.853 329 P CB 0.364 32.085 31.700 0.034 0.000 0.788 330 A N 0.911 123.732 122.820 0.002 0.000 1.908 330 A HA -0.225 4.096 4.320 0.002 0.000 0.218 330 A C 2.465 180.011 177.584 -0.064 0.000 1.181 330 A CA 2.361 54.389 52.037 -0.015 0.000 0.627 330 A CB -1.430 17.557 19.000 -0.021 0.000 0.818 330 A HN 0.203 nan 8.150 nan 0.000 0.445 331 K N -1.590 118.714 120.400 -0.161 0.000 2.044 331 K HA -0.226 4.095 4.320 0.002 0.000 0.210 331 K C 1.797 178.178 176.600 -0.366 0.000 1.049 331 K CA 2.100 58.199 56.287 -0.313 0.000 0.927 331 K CB -0.388 31.804 32.500 -0.514 0.000 0.713 331 K HN 0.521 nan 8.250 nan 0.000 0.443 332 Y N 0.156 120.397 120.300 -0.098 0.000 2.373 332 Y HA 0.021 4.572 4.550 0.003 0.000 0.293 332 Y C 2.320 178.238 175.900 0.030 0.000 1.129 332 Y CA 0.782 58.789 58.100 -0.154 0.000 1.226 332 Y CB -0.467 37.685 38.460 -0.513 0.000 1.000 332 Y HN 0.204 nan 8.280 nan 0.000 0.549 333 A N 0.394 123.325 122.820 0.184 0.000 1.902 333 A HA -0.186 4.136 4.320 0.002 0.000 0.217 333 A C 2.277 179.948 177.584 0.145 0.000 1.181 333 A CA 1.582 53.763 52.037 0.239 0.000 0.623 333 A CB -0.455 18.625 19.000 0.133 0.000 0.818 333 A HN 0.380 nan 8.150 nan 0.000 0.443 334 R N -0.766 119.774 120.500 0.067 0.000 2.115 334 R HA 0.104 4.445 4.340 0.002 0.000 0.226 334 R C 1.931 178.266 176.300 0.058 0.000 1.100 334 R CA 1.137 57.261 56.100 0.041 0.000 0.980 334 R CB -0.346 29.953 30.300 -0.001 0.000 0.875 334 R HN 0.558 nan 8.270 nan 0.000 0.445 335 I N 0.701 121.312 120.570 0.068 0.000 2.252 335 I HA -0.279 3.893 4.170 0.002 0.000 0.245 335 I C 2.305 178.510 176.117 0.146 0.000 1.102 335 I CA 0.860 62.215 61.300 0.092 0.000 1.385 335 I CB -0.186 37.879 38.000 0.108 0.000 1.064 335 I HN 0.148 nan 8.210 nan 0.000 0.414 336 L N 1.279 122.635 121.223 0.223 0.000 2.017 336 L HA -0.147 4.194 4.340 0.002 0.000 0.208 336 L C 2.605 179.558 176.870 0.137 0.000 1.073 336 L CA 2.176 57.153 54.840 0.227 0.000 0.745 336 L CB -0.748 41.505 42.059 0.324 0.000 0.894 336 L HN 0.172 nan 8.230 nan 0.000 0.432 337 A N -1.416 121.473 122.820 0.115 0.000 1.908 337 A HA -0.240 4.081 4.320 0.002 0.000 0.218 337 A C 2.279 179.900 177.584 0.062 0.000 1.181 337 A CA 2.462 54.544 52.037 0.075 0.000 0.627 337 A CB -1.339 17.694 19.000 0.055 0.000 0.818 337 A HN 0.544 nan 8.150 nan 0.000 0.445 338 T N -0.062 114.529 114.554 0.061 0.000 2.746 338 T HA -0.141 4.210 4.350 0.002 0.000 0.267 338 T C 1.868 176.599 174.700 0.052 0.000 1.039 338 T CA 1.793 63.922 62.100 0.048 0.000 1.142 338 T CB -0.213 68.681 68.868 0.043 0.000 0.866 338 T HN 0.576 nan 8.240 nan 0.000 0.444 339 K N 0.909 121.350 120.400 0.067 0.000 2.211 339 K HA -0.014 4.308 4.320 0.002 0.000 0.203 339 K C 2.056 178.689 176.600 0.054 0.000 1.050 339 K CA 1.082 57.408 56.287 0.064 0.000 0.945 339 K CB -0.047 32.503 32.500 0.084 0.000 0.732 339 K HN 0.396 nan 8.250 nan 0.000 0.451 340 V N -3.687 116.261 119.914 0.056 0.000 3.578 340 V HA 0.394 4.516 4.120 0.002 0.000 0.290 340 V C 0.764 176.880 176.094 0.038 0.000 1.376 340 V CA 0.209 62.537 62.300 0.046 0.000 1.083 340 V CB 0.027 31.882 31.823 0.053 0.000 0.911 340 V HN 0.319 nan 8.190 nan 0.000 0.433 341 G N -0.384 108.438 108.800 0.037 0.000 2.149 341 G HA2 -0.237 3.724 3.960 0.002 0.000 0.235 341 G HA3 -0.237 3.724 3.960 0.002 0.000 0.235 341 G C 0.241 175.159 174.900 0.030 0.000 1.018 341 G CA 0.164 45.282 45.100 0.030 0.000 0.728 341 G HN 0.658 nan 8.290 nan 0.000 0.508 342 c N -0.277 118.344 118.600 0.036 0.000 3.125 342 c HA 0.343 4.914 4.570 0.002 0.000 0.284 342 c C 1.138 175.246 174.090 0.030 0.000 1.386 342 c CA -0.564 55.786 56.329 0.034 0.000 1.763 342 c CB -0.815 41.721 42.510 0.044 0.000 2.377 342 c HN 0.619 nan 8.230 nan 0.000 0.620 343 N N 2.012 120.729 118.700 0.029 0.000 2.671 343 N HA 0.235 4.977 4.740 0.002 0.000 0.274 343 N C 0.035 175.555 175.510 0.017 0.000 1.188 343 N CA 0.208 53.272 53.050 0.023 0.000 1.065 343 N CB 0.286 38.787 38.487 0.024 0.000 1.415 343 N HN 0.438 nan 8.380 nan 0.000 0.511 344 V N 0.049 119.972 119.914 0.015 0.000 3.096 344 V HA 0.477 4.599 4.120 0.002 0.000 0.319 344 V C 1.293 177.392 176.094 0.009 0.000 1.082 344 V CA -0.573 61.734 62.300 0.012 0.000 1.022 344 V CB 1.293 33.124 31.823 0.013 0.000 1.103 344 V HN 0.360 nan 8.190 nan 0.000 0.455 345 S N 0.372 116.076 115.700 0.007 0.000 2.348 345 S HA -0.118 4.353 4.470 0.002 0.000 0.221 345 S C 0.767 175.370 174.600 0.005 0.000 1.033 345 S CA 1.662 59.865 58.200 0.005 0.000 1.010 345 S CB -0.478 62.725 63.200 0.004 0.000 0.891 345 S HN 1.042 nan 8.310 nan 0.000 0.442 346 D N 1.313 121.717 120.400 0.007 0.000 2.371 346 D HA 0.148 4.789 4.640 0.002 0.000 0.256 346 D C 1.345 177.649 176.300 0.007 0.000 1.193 346 D CA 0.361 54.365 54.000 0.007 0.000 0.881 346 D CB 1.002 41.808 40.800 0.009 0.000 1.143 346 D HN 0.234 nan 8.370 nan 0.000 0.473 347 T N 0.324 114.881 114.554 0.005 0.000 2.833 347 T HA -0.167 4.184 4.350 0.002 0.000 0.269 347 T C 1.877 176.578 174.700 0.003 0.000 1.054 347 T CA 0.881 62.982 62.100 0.002 0.000 1.135 347 T CB -0.314 68.555 68.868 0.002 0.000 0.869 347 T HN 0.259 nan 8.240 nan 0.000 0.466 348 V N 2.044 121.964 119.914 0.009 0.000 2.358 348 V HA -0.126 3.996 4.120 0.002 0.000 0.246 348 V C 2.764 178.867 176.094 0.016 0.000 1.047 348 V CA 1.883 64.191 62.300 0.014 0.000 1.035 348 V CB -0.623 31.210 31.823 0.018 0.000 0.658 348 V HN 0.586 nan 8.190 nan 0.000 0.452 349 E N -0.079 120.129 120.200 0.014 0.000 2.152 349 E HA -0.178 4.173 4.350 0.002 0.000 0.192 349 E C 2.192 178.803 176.600 0.018 0.000 0.983 349 E CA 1.049 57.459 56.400 0.016 0.000 0.818 349 E CB -0.130 29.578 29.700 0.014 0.000 0.758 349 E HN 0.553 nan 8.360 nan 0.000 0.467 350 L N 0.930 122.160 121.223 0.012 0.000 2.017 350 L HA -0.178 4.164 4.340 0.002 0.000 0.208 350 L C 2.312 179.187 176.870 0.009 0.000 1.073 350 L CA 1.052 55.898 54.840 0.011 0.000 0.745 350 L CB -0.066 41.994 42.059 0.002 0.000 0.894 350 L HN -0.031 nan 8.230 nan 0.000 0.432 351 V N 0.186 120.097 119.914 -0.005 0.000 2.358 351 V HA -0.248 3.873 4.120 0.002 0.000 0.246 351 V C 2.393 178.533 176.094 0.075 0.000 1.047 351 V CA 2.021 64.314 62.300 -0.011 0.000 1.035 351 V CB -0.606 31.197 31.823 -0.034 0.000 0.658 351 V HN 0.501 nan 8.190 nan 0.000 0.452 352 E N -0.904 119.330 120.200 0.057 0.000 2.110 352 E HA -0.263 4.088 4.350 0.002 0.000 0.193 352 E C 2.267 178.905 176.600 0.062 0.000 0.988 352 E CA 1.593 58.028 56.400 0.059 0.000 0.804 352 E CB -0.367 29.354 29.700 0.035 0.000 0.745 352 E HN 0.674 nan 8.360 nan 0.000 0.458 353 c N 0.778 119.411 118.600 0.055 0.000 2.446 353 c HA -0.056 4.515 4.570 0.002 0.000 0.277 353 c C 2.519 176.656 174.090 0.079 0.000 1.275 353 c CA 0.416 56.777 56.329 0.052 0.000 1.727 353 c CB -0.945 41.589 42.510 0.041 0.000 2.010 353 c HN 0.370 nan 8.230 nan 0.000 0.486 354 L N 0.340 121.632 121.223 0.114 0.000 2.131 354 L HA -0.166 4.175 4.340 0.002 0.000 0.210 354 L C 2.746 179.754 176.870 0.231 0.000 1.092 354 L CA 1.483 56.436 54.840 0.189 0.000 0.759 354 L CB -0.761 41.440 42.059 0.236 0.000 0.903 354 L HN 0.475 nan 8.230 nan 0.000 0.435 355 Q N -0.362 119.566 119.800 0.213 0.000 2.437 355 Q HA -0.118 4.223 4.340 0.002 0.000 0.210 355 Q C 1.699 177.717 176.000 0.031 0.000 0.972 355 Q CA 0.648 56.511 55.803 0.101 0.000 0.903 355 Q CB 0.182 28.973 28.738 0.088 0.000 0.967 355 Q HN 0.297 nan 8.270 nan 0.000 0.486 356 K N 0.140 120.566 120.400 0.044 0.000 2.356 356 K HA 0.088 4.409 4.320 0.002 0.000 0.195 356 K C 0.268 176.878 176.600 0.015 0.000 1.037 356 K CA 0.316 56.615 56.287 0.020 0.000 1.014 356 K CB 0.452 32.965 32.500 0.021 0.000 0.815 356 K HN -0.002 nan 8.250 nan 0.000 0.507 357 K N 1.774 122.191 120.400 0.030 0.000 2.237 357 K HA 0.211 4.533 4.320 0.002 0.000 0.270 357 K C -2.434 174.166 176.600 -0.001 0.000 1.015 357 K CA -2.045 54.253 56.287 0.018 0.000 0.949 357 K CB 0.014 32.539 32.500 0.041 0.000 0.976 357 K HN -0.132 nan 8.250 nan 0.000 0.472 358 P HA -0.006 nan 4.420 nan 0.000 0.268 358 P C 0.459 177.704 177.300 -0.091 0.000 1.204 358 P CA -0.073 62.968 63.100 -0.099 0.000 0.768 358 P CB 0.149 31.758 31.700 -0.152 0.000 0.842 359 Y N 3.282 123.555 120.300 -0.044 0.000 2.193 359 Y HA -0.252 4.299 4.550 0.002 0.000 0.285 359 Y C 2.087 177.969 175.900 -0.030 0.000 1.166 359 Y CA 1.613 59.682 58.100 -0.052 0.000 1.181 359 Y CB -1.018 37.399 38.460 -0.073 0.000 0.976 359 Y HN 0.116 nan 8.280 nan 0.000 0.520 360 K N 0.967 121.105 120.400 -0.437 0.000 2.113 360 K HA -0.259 4.063 4.320 0.002 0.000 0.208 360 K C 2.067 178.632 176.600 -0.058 0.000 1.047 360 K CA 1.901 58.059 56.287 -0.216 0.000 0.928 360 K CB -0.455 31.833 32.500 -0.352 0.000 0.716 360 K HN 0.532 nan 8.250 nan 0.000 0.446 361 E N 0.110 120.269 120.200 -0.068 0.000 2.077 361 E HA -0.126 4.226 4.350 0.002 0.000 0.193 361 E C 1.778 178.392 176.600 0.023 0.000 0.989 361 E CA 1.512 57.902 56.400 -0.017 0.000 0.800 361 E CB -0.188 29.500 29.700 -0.019 0.000 0.746 361 E HN 0.402 nan 8.360 nan 0.000 0.452 362 L N -0.545 120.703 121.223 0.042 0.000 2.072 362 L HA -0.093 4.248 4.340 0.002 0.000 0.205 362 L C 2.413 179.307 176.870 0.040 0.000 1.079 362 L CA 0.706 55.577 54.840 0.053 0.000 0.752 362 L CB -0.450 41.654 42.059 0.075 0.000 0.906 362 L HN 0.077 nan 8.230 nan 0.000 0.436 363 V N -0.281 119.672 119.914 0.065 0.000 2.358 363 V HA -0.245 3.876 4.120 0.002 0.000 0.246 363 V C 1.801 177.932 176.094 0.062 0.000 1.047 363 V CA 1.724 64.064 62.300 0.067 0.000 1.035 363 V CB -0.492 31.402 31.823 0.117 0.000 0.658 363 V HN 0.416 nan 8.190 nan 0.000 0.452 364 D N -0.820 119.613 120.400 0.055 0.000 2.363 364 D HA -0.011 4.630 4.640 0.002 0.000 0.220 364 D C 1.059 177.394 176.300 0.057 0.000 0.994 364 D CA 0.309 54.339 54.000 0.050 0.000 0.890 364 D CB -0.076 40.744 40.800 0.033 0.000 0.906 364 D HN 0.405 nan 8.370 nan 0.000 0.530 365 Q N 1.104 120.944 119.800 0.067 0.000 2.392 365 Q HA 0.078 4.420 4.340 0.002 0.000 0.262 365 Q C -0.095 175.967 176.000 0.104 0.000 1.003 365 Q CA 0.380 56.233 55.803 0.084 0.000 0.888 365 Q CB 0.688 29.486 28.738 0.100 0.000 1.260 365 Q HN 0.101 nan 8.270 nan 0.000 0.435 366 D N 1.857 122.317 120.400 0.100 0.000 2.428 366 D HA 0.198 4.839 4.640 0.002 0.000 0.221 366 D C -0.711 175.667 176.300 0.130 0.000 1.123 366 D CA -0.145 53.916 54.000 0.102 0.000 0.869 366 D CB 0.962 41.808 40.800 0.077 0.000 1.032 366 D HN 0.060 nan 8.370 nan 0.000 0.506 367 V N 3.375 123.389 119.914 0.165 0.000 2.284 367 V HA 0.130 4.252 4.120 0.002 0.000 0.274 367 V C 0.053 176.202 176.094 0.092 0.000 1.023 367 V CA -0.739 61.674 62.300 0.189 0.000 0.808 367 V CB 1.161 33.186 31.823 0.337 0.000 1.035 367 V HN 0.276 nan 8.190 nan 0.000 0.445 368 Q N 6.596 126.446 119.800 0.084 0.000 2.279 368 Q HA 0.452 4.794 4.340 0.002 0.000 0.256 368 Q C -2.084 173.923 176.000 0.013 0.000 0.937 368 Q CA -1.001 54.822 55.803 0.033 0.000 0.933 368 Q CB 1.649 30.420 28.738 0.055 0.000 1.189 368 Q HN 0.512 nan 8.270 nan 0.000 0.417 369 P HA 0.385 nan 4.420 nan 0.000 0.287 369 P C -1.191 176.130 177.300 0.035 0.000 1.296 369 P CA -0.715 62.290 63.100 -0.159 0.000 0.811 369 P CB 0.802 32.282 31.700 -0.367 0.000 1.211 370 A N 0.605 123.477 122.820 0.086 0.000 2.466 370 A HA 0.137 4.458 4.320 0.002 0.000 0.238 370 A C 0.705 178.358 177.584 0.115 0.000 1.074 370 A CA -0.169 51.914 52.037 0.077 0.000 0.774 370 A CB -0.381 18.600 19.000 -0.032 0.000 1.015 370 A HN 0.590 nan 8.150 nan 0.000 0.498 371 R N 0.566 121.085 120.500 0.032 0.000 2.623 371 R HA 0.178 4.520 4.340 0.002 0.000 0.271 371 R C -0.624 175.638 176.300 -0.064 0.000 1.043 371 R CA 0.619 56.604 56.100 -0.193 0.000 1.083 371 R CB -0.182 29.829 30.300 -0.482 0.000 0.974 371 R HN 0.850 nan 8.270 nan 0.000 0.436 372 Y N -1.198 119.278 120.300 0.293 0.000 4.907 372 Y HA -0.312 4.240 4.550 0.002 0.000 0.246 372 Y C -0.541 175.314 175.900 -0.075 0.000 0.968 372 Y CA 1.163 59.375 58.100 0.186 0.000 1.961 372 Y CB -2.616 35.804 38.460 -0.067 0.000 1.487 372 Y HN 0.752 nan 8.280 nan 0.000 0.575 373 H N -0.628 118.577 119.070 0.225 0.000 2.864 373 H HA 0.847 5.405 4.556 0.002 0.000 0.354 373 H C 0.298 175.687 175.328 0.101 0.000 1.208 373 H CA -0.652 55.492 56.048 0.161 0.000 1.191 373 H CB 1.545 31.358 29.762 0.085 0.000 1.889 373 H HN 0.124 nan 8.280 nan 0.000 0.574 374 I N -1.552 119.117 120.570 0.165 0.000 2.846 374 I HA 0.773 4.945 4.170 0.002 0.000 0.307 374 I C 0.188 176.154 176.117 -0.252 0.000 1.053 374 I CA -1.102 60.189 61.300 -0.016 0.000 1.050 374 I CB 2.474 40.498 38.000 0.040 0.000 1.239 374 I HN 0.626 nan 8.210 nan 0.000 0.439 375 A N 3.632 126.160 122.820 -0.487 0.000 1.884 375 A HA 0.410 4.732 4.320 0.002 0.000 0.212 375 A C 0.435 177.566 177.584 -0.753 0.000 1.265 375 A CA 0.654 52.051 52.037 -1.066 0.000 0.626 375 A CB -0.339 17.864 19.000 -1.328 0.000 0.943 375 A HN 0.602 nan 8.150 nan 0.000 0.466 376 F N -0.302 119.576 119.950 -0.121 0.000 2.404 376 F HA 0.626 5.154 4.527 0.002 0.000 0.354 376 F C 0.776 176.475 175.800 -0.168 0.000 1.122 376 F CA 0.190 58.180 58.000 -0.018 0.000 1.080 376 F CB 1.540 40.603 39.000 0.106 0.000 1.131 376 F HN 0.451 nan 8.300 nan 0.000 0.471 377 G N 3.010 111.692 108.800 -0.197 0.000 2.340 377 G HA2 0.409 4.370 3.960 0.002 0.000 0.299 377 G HA3 0.409 4.370 3.960 0.002 0.000 0.299 377 G C -3.389 171.034 174.900 -0.795 0.000 1.291 377 G CA -1.110 43.356 45.100 -1.056 0.000 0.841 377 G HN 0.184 nan 8.290 nan 0.000 0.500 378 P HA 0.335 nan 4.420 nan 0.000 0.265 378 P C 0.102 177.212 177.300 -0.317 0.000 1.187 378 P CA 0.058 62.902 63.100 -0.428 0.000 0.766 378 P CB 1.018 32.445 31.700 -0.456 0.000 0.820 379 V N 0.871 120.665 119.914 -0.200 0.000 3.001 379 V HA 0.533 4.654 4.120 0.002 0.000 0.314 379 V C -0.247 175.742 176.094 -0.176 0.000 1.099 379 V CA -1.087 61.087 62.300 -0.209 0.000 0.989 379 V CB 2.057 33.807 31.823 -0.122 0.000 1.040 379 V HN 0.235 nan 8.190 nan 0.000 0.434 380 I N 3.514 123.982 120.570 -0.171 0.000 2.260 380 I HA 0.244 4.416 4.170 0.002 0.000 0.297 380 I C 0.835 176.926 176.117 -0.043 0.000 1.143 380 I CA -0.072 61.175 61.300 -0.089 0.000 1.271 380 I CB 0.449 38.420 38.000 -0.049 0.000 1.461 380 I HN 0.908 nan 8.210 nan 0.000 0.530 381 D N 4.256 124.634 120.400 -0.038 0.000 2.354 381 D HA 0.005 4.646 4.640 0.002 0.000 0.209 381 D C 1.375 177.687 176.300 0.021 0.000 1.015 381 D CA 0.768 54.758 54.000 -0.017 0.000 0.867 381 D CB 0.630 41.405 40.800 -0.041 0.000 0.933 381 D HN 0.668 nan 8.370 nan 0.000 0.520 382 G N 1.122 109.943 108.800 0.036 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 0.480 175.442 174.900 0.104 0.000 0.977 382 G CA 0.762 45.899 45.100 0.061 0.000 0.641 382 G HN 0.550 nan 8.290 nan 0.000 0.533 383 D N -1.472 119.003 120.400 0.125 0.000 3.163 383 D HA 0.232 4.873 4.640 0.002 0.000 0.228 383 D C 2.377 178.848 176.300 0.284 0.000 1.521 383 D CA 1.057 55.203 54.000 0.243 0.000 1.334 383 D CB -0.273 40.668 40.800 0.235 0.000 1.126 383 D HN 0.200 nan 8.370 nan 0.000 0.304 384 V N 1.064 121.035 119.914 0.095 0.000 2.295 384 V HA -0.010 4.111 4.120 0.002 0.000 0.246 384 V C 0.810 176.909 176.094 0.007 0.000 1.049 384 V CA 0.960 63.211 62.300 -0.083 0.000 1.024 384 V CB -0.185 31.455 31.823 -0.305 0.000 0.648 384 V HN 0.344 nan 8.190 nan 0.000 0.447 385 I N 0.732 121.304 120.570 0.003 0.000 2.428 385 I HA 0.275 4.447 4.170 0.002 0.000 0.279 385 I C -1.786 174.359 176.117 0.046 0.000 1.040 385 I CA -2.524 58.785 61.300 0.015 0.000 1.171 385 I CB 0.825 38.801 38.000 -0.040 0.000 1.312 385 I HN 0.127 nan 8.210 nan 0.000 0.470 386 P HA -0.118 nan 4.420 nan 0.000 0.216 386 P C 0.207 177.544 177.300 0.063 0.000 1.150 386 P CA 1.534 64.689 63.100 0.091 0.000 0.843 386 P CB 0.551 32.314 31.700 0.105 0.000 0.787 387 D N -3.548 116.885 120.400 0.056 0.000 2.792 387 D HA 0.069 4.710 4.640 0.002 0.000 0.335 387 D C -1.467 174.873 176.300 0.067 0.000 1.353 387 D CA -0.665 53.369 54.000 0.058 0.000 0.839 387 D CB 0.310 41.143 40.800 0.055 0.000 1.396 387 D HN -0.302 nan 8.370 nan 0.000 0.479 388 D N 0.447 120.906 120.400 0.099 0.000 2.487 388 D HA 0.074 4.715 4.640 0.002 0.000 0.243 388 D C -1.644 174.718 176.300 0.103 0.000 1.154 388 D CA -0.941 53.147 54.000 0.146 0.000 0.876 388 D CB 1.354 42.259 40.800 0.175 0.000 1.161 388 D HN -0.004 nan 8.370 nan 0.000 0.478 389 P HA -0.195 nan 4.420 nan 0.000 0.217 389 P C 1.149 178.496 177.300 0.078 0.000 1.148 389 P CA 1.346 64.489 63.100 0.072 0.000 0.828 389 P CB 0.226 31.958 31.700 0.052 0.000 0.783 390 Q N -0.495 119.355 119.800 0.083 0.000 2.084 390 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 390 Q C 1.918 177.962 176.000 0.074 0.000 0.978 390 Q CA 1.640 57.485 55.803 0.070 0.000 0.844 390 Q CB -0.953 27.818 28.738 0.054 0.000 0.898 390 Q HN 0.104 nan 8.270 nan 0.000 0.426 391 I N 0.108 120.720 120.570 0.070 0.000 2.252 391 I HA -0.233 3.938 4.170 0.002 0.000 0.245 391 I C 2.198 178.347 176.117 0.054 0.000 1.102 391 I CA 1.119 62.455 61.300 0.060 0.000 1.385 391 I CB -1.290 36.742 38.000 0.053 0.000 1.064 391 I HN 0.289 nan 8.210 nan 0.000 0.414 392 L N -0.536 120.723 121.223 0.060 0.000 2.046 392 L HA -0.224 4.117 4.340 0.002 0.000 0.208 392 L C 2.691 179.606 176.870 0.075 0.000 1.077 392 L CA 1.131 56.003 54.840 0.054 0.000 0.747 392 L CB -0.528 41.580 42.059 0.081 0.000 0.896 392 L HN 0.203 nan 8.230 nan 0.000 0.432 393 M N -0.696 118.978 119.600 0.123 0.000 2.099 393 M HA -0.133 4.348 4.480 0.002 0.000 0.262 393 M C 2.275 178.695 176.300 0.200 0.000 1.067 393 M CA 1.502 56.920 55.300 0.198 0.000 1.124 393 M CB -0.974 31.701 32.600 0.126 0.000 1.353 393 M HN 0.173 nan 8.290 nan 0.000 0.410 394 E N 0.454 120.748 120.200 0.157 0.000 2.160 394 E HA -0.185 4.166 4.350 0.002 0.000 0.195 394 E C 1.675 178.405 176.600 0.217 0.000 0.991 394 E CA 1.085 57.605 56.400 0.201 0.000 0.810 394 E CB -0.292 29.488 29.700 0.133 0.000 0.742 394 E HN 0.645 nan 8.360 nan 0.000 0.466 395 Q N -0.660 119.161 119.800 0.035 0.000 2.320 395 Q HA 0.179 4.520 4.340 0.002 0.000 0.201 395 Q C 0.591 176.252 176.000 -0.565 0.000 0.910 395 Q CA 0.312 56.067 55.803 -0.079 0.000 0.946 395 Q CB 0.642 29.345 28.738 -0.057 0.000 1.062 395 Q HN 0.313 nan 8.270 nan 0.000 0.503 396 G N 1.915 110.069 108.800 -1.076 0.000 2.283 396 G HA2 -0.244 3.717 3.960 0.002 0.000 0.280 396 G HA3 -0.244 3.717 3.960 0.002 0.000 0.280 396 G C -0.155 173.869 174.900 -1.460 0.000 1.029 396 G CA 0.004 43.776 45.100 -2.214 0.000 0.840 396 G HN 0.275 nan 8.290 nan 0.000 0.505 397 E N -0.153 119.629 120.200 -0.696 0.000 2.148 397 E HA 0.406 4.757 4.350 0.002 0.000 0.308 397 E C 0.349 176.875 176.600 -0.124 0.000 1.278 397 E CA 0.296 56.491 56.400 -0.342 0.000 1.368 397 E CB -0.697 28.935 29.700 -0.114 0.000 1.229 397 E HN 0.735 nan 8.360 nan 0.000 0.494 398 F N -2.054 117.828 119.950 -0.114 0.000 2.678 398 F HA 0.435 4.964 4.527 0.002 0.000 0.308 398 F C -0.595 175.210 175.800 0.009 0.000 1.118 398 F CA -1.402 56.610 58.000 0.019 0.000 0.959 398 F CB 0.762 39.811 39.000 0.081 0.000 1.305 398 F HN -0.215 nan 8.300 nan 0.000 0.443 399 L N 2.008 123.383 121.223 0.253 0.000 2.472 399 L HA 0.270 4.612 4.340 0.002 0.000 0.260 399 L C 0.134 177.018 176.870 0.023 0.000 1.209 399 L CA -0.597 54.200 54.840 -0.073 0.000 0.817 399 L CB 0.327 42.136 42.059 -0.418 0.000 1.106 399 L HN 0.604 nan 8.230 nan 0.000 0.479 400 N N 1.502 120.155 118.700 -0.078 0.000 2.663 400 N HA 0.180 4.922 4.740 0.002 0.000 0.250 400 N C -0.803 174.683 175.510 -0.040 0.000 1.129 400 N CA 0.018 53.125 53.050 0.096 0.000 0.995 400 N CB 0.152 38.701 38.487 0.104 0.000 1.324 400 N HN 0.299 nan 8.380 nan 0.000 0.512 401 Y N -0.120 120.259 120.300 0.132 0.000 2.334 401 Y HA 0.184 4.735 4.550 0.002 0.000 0.325 401 Y C 1.089 177.028 175.900 0.065 0.000 1.308 401 Y CA -0.521 57.606 58.100 0.046 0.000 1.389 401 Y CB 0.778 39.256 38.460 0.029 0.000 1.328 401 Y HN 0.228 nan 8.280 nan 0.000 0.532 402 D N 2.011 122.546 120.400 0.225 0.000 2.256 402 D HA 0.358 4.999 4.640 0.002 0.000 0.250 402 D C -0.465 176.060 176.300 0.375 0.000 1.093 402 D CA 0.056 54.187 54.000 0.218 0.000 0.882 402 D CB 1.097 41.881 40.800 -0.027 0.000 1.185 402 D HN 0.512 nan 8.370 nan 0.000 0.437 403 I N -1.546 119.220 120.570 0.327 0.000 2.730 403 I HA 0.585 4.756 4.170 0.002 0.000 0.298 403 I C -1.001 175.075 176.117 -0.068 0.000 1.089 403 I CA -1.013 60.356 61.300 0.115 0.000 1.041 403 I CB 2.554 40.398 38.000 -0.261 0.000 1.235 403 I HN 0.157 nan 8.210 nan 0.000 0.423 404 M N 6.842 126.237 119.600 -0.341 0.000 2.327 404 M HA 0.711 5.192 4.480 0.002 0.000 0.298 404 M C -2.226 173.893 176.300 -0.302 0.000 1.065 404 M CA -0.616 54.366 55.300 -0.530 0.000 0.916 404 M CB 1.984 33.852 32.600 -1.220 0.000 1.630 404 M HN 0.729 nan 8.290 nan 0.000 0.442 405 L N 3.132 124.204 121.223 -0.252 0.000 2.415 405 L HA 1.134 5.476 4.340 0.002 0.000 0.256 405 L C -0.466 175.852 176.870 -0.920 0.000 1.010 405 L CA -0.513 54.112 54.840 -0.358 0.000 0.826 405 L CB 1.328 43.214 42.059 -0.289 0.000 1.405 405 L HN 0.771 nan 8.230 nan 0.000 0.410 406 G N -0.623 107.490 108.800 -1.146 0.000 2.495 406 G HA2 0.754 4.715 3.960 0.002 0.000 0.294 406 G HA3 0.754 4.715 3.960 0.002 0.000 0.294 406 G C -1.656 172.682 174.900 -0.936 0.000 1.397 406 G CA -0.040 43.872 45.100 -1.979 0.000 0.790 406 G HN 1.420 nan 8.290 nan 0.000 0.486 407 V N -2.599 116.924 119.914 -0.652 0.000 3.181 407 V HA 0.827 4.948 4.120 0.002 0.000 0.308 407 V C -1.246 174.868 176.094 0.035 0.000 1.214 407 V CA -1.494 60.724 62.300 -0.138 0.000 1.053 407 V CB 1.956 33.800 31.823 0.036 0.000 1.069 407 V HN 0.668 nan 8.190 nan 0.000 0.441 408 N N 1.016 119.741 118.700 0.041 0.000 2.430 408 N HA 0.372 5.113 4.740 0.002 0.000 0.298 408 N C 0.667 176.168 175.510 -0.015 0.000 1.130 408 N CA -0.285 52.813 53.050 0.081 0.000 0.894 408 N CB 1.816 40.314 38.487 0.019 0.000 1.209 408 N HN 0.990 nan 8.380 nan 0.000 0.503 409 Q N 1.191 120.864 119.800 -0.211 0.000 2.096 409 Q HA -0.124 4.217 4.340 0.002 0.000 0.208 409 Q C 0.345 176.255 176.000 -0.150 0.000 0.993 409 Q CA 1.940 57.470 55.803 -0.454 0.000 0.862 409 Q CB -0.200 27.858 28.738 -1.132 0.000 0.915 409 Q HN 0.774 nan 8.270 nan 0.000 0.416 410 G N -0.174 108.539 108.800 -0.145 0.000 4.912 410 G HA2 0.120 4.081 3.960 0.002 0.000 0.307 410 G HA3 0.120 4.081 3.960 0.002 0.000 0.307 410 G C 0.149 175.002 174.900 -0.078 0.000 1.381 410 G CA -0.392 44.676 45.100 -0.053 0.000 1.057 410 G HN 0.216 nan 8.290 nan 0.000 0.593 411 E N 1.043 121.132 120.200 -0.186 0.000 2.086 411 E HA -0.172 4.179 4.350 0.002 0.000 0.205 411 E C 2.262 178.678 176.600 -0.307 0.000 1.027 411 E CA 1.547 57.657 56.400 -0.484 0.000 0.830 411 E CB -0.211 28.793 29.700 -1.160 0.000 0.751 411 E HN 0.403 nan 8.360 nan 0.000 0.456 412 G N 1.459 110.279 108.800 0.033 0.000 3.262 412 G HA2 0.023 3.984 3.960 0.002 0.000 0.222 412 G HA3 0.023 3.984 3.960 0.002 0.000 0.222 412 G C 1.267 176.355 174.900 0.313 0.000 1.269 412 G CA -0.088 45.273 45.100 0.435 0.000 1.032 412 G HN 0.090 nan 8.290 nan 0.000 0.502 413 L N 0.321 121.655 121.223 0.185 0.000 1.997 413 L HA -0.128 4.213 4.340 0.002 0.000 0.216 413 L C 2.419 179.400 176.870 0.184 0.000 1.074 413 L CA 1.890 56.837 54.840 0.179 0.000 0.763 413 L CB -0.127 41.975 42.059 0.072 0.000 0.890 413 L HN 0.040 nan 8.230 nan 0.000 0.434 414 K N -0.939 119.560 120.400 0.165 0.000 2.280 414 K HA -0.180 4.142 4.320 0.002 0.000 0.202 414 K C 2.071 178.731 176.600 0.099 0.000 1.047 414 K CA 1.276 57.641 56.287 0.131 0.000 0.942 414 K CB -0.748 31.833 32.500 0.136 0.000 0.739 414 K HN 0.424 nan 8.250 nan 0.000 0.457 415 F N 1.164 121.038 119.950 -0.126 0.000 2.234 415 F HA -0.171 4.357 4.527 0.002 0.000 0.299 415 F C 1.768 177.459 175.800 -0.183 0.000 1.087 415 F CA 1.008 58.778 58.000 -0.384 0.000 1.340 415 F CB 0.214 38.602 39.000 -1.019 0.000 1.031 415 F HN -0.139 nan 8.300 nan 0.000 0.500 416 V N -3.476 116.382 119.914 -0.093 0.000 3.572 416 V HA 0.140 4.262 4.120 0.002 0.000 0.260 416 V C 1.880 177.994 176.094 0.033 0.000 1.324 416 V CA 0.816 63.043 62.300 -0.121 0.000 1.068 416 V CB -0.428 31.396 31.823 0.001 0.000 0.837 416 V HN 0.280 nan 8.190 nan 0.000 0.450 417 E N 1.850 122.145 120.200 0.157 0.000 2.169 417 E HA -0.372 3.979 4.350 0.002 0.000 0.202 417 E C 1.899 178.582 176.600 0.139 0.000 1.016 417 E CA 2.241 58.783 56.400 0.237 0.000 0.817 417 E CB -0.138 29.660 29.700 0.163 0.000 0.736 417 E HN 0.736 nan 8.360 nan 0.000 0.462 418 N N 0.046 118.775 118.700 0.049 0.000 2.446 418 N HA -0.045 4.696 4.740 0.002 0.000 0.179 418 N C 1.608 177.122 175.510 0.007 0.000 1.054 418 N CA 0.852 53.917 53.050 0.026 0.000 0.905 418 N CB 0.056 38.546 38.487 0.004 0.000 0.973 418 N HN 0.431 nan 8.380 nan 0.000 0.448 419 I N -2.947 117.610 120.570 -0.020 0.000 3.956 419 I HA 0.313 4.484 4.170 0.002 0.000 0.333 419 I C -0.461 175.642 176.117 -0.024 0.000 1.302 419 I CA -0.312 60.970 61.300 -0.030 0.000 1.122 419 I CB 0.167 38.129 38.000 -0.063 0.000 1.013 419 I HN -0.279 nan 8.210 nan 0.000 0.405 420 V N 4.016 123.928 119.914 -0.003 0.000 2.555 420 V HA 0.073 4.194 4.120 0.002 0.000 0.286 420 V C 0.075 176.170 176.094 0.001 0.000 1.044 420 V CA -0.353 61.927 62.300 -0.033 0.000 1.026 420 V CB 0.730 32.536 31.823 -0.029 0.000 0.981 420 V HN 0.487 nan 8.190 nan 0.000 0.480 421 D N 3.273 123.658 120.400 -0.025 0.000 2.414 421 D HA 0.116 4.758 4.640 0.002 0.000 0.251 421 D C 1.127 177.437 176.300 0.017 0.000 1.252 421 D CA -0.371 53.627 54.000 -0.004 0.000 0.999 421 D CB 0.517 41.307 40.800 -0.016 0.000 1.093 421 D HN 0.289 nan 8.370 nan 0.000 0.515 422 S N -1.041 114.673 115.700 0.024 0.000 2.493 422 S HA -0.113 4.358 4.470 0.002 0.000 0.243 422 S C 0.468 175.090 174.600 0.037 0.000 0.991 422 S CA 0.818 59.041 58.200 0.039 0.000 0.957 422 S CB -0.315 62.903 63.200 0.029 0.000 0.756 422 S HN 0.468 nan 8.310 nan 0.000 0.521 423 D N 0.872 121.278 120.400 0.010 0.000 2.388 423 D HA 0.094 4.735 4.640 0.002 0.000 0.221 423 D C -0.318 175.961 176.300 -0.037 0.000 1.133 423 D CA 0.101 54.100 54.000 -0.001 0.000 0.831 423 D CB 0.226 41.018 40.800 -0.013 0.000 0.962 423 D HN 0.139 nan 8.370 nan 0.000 0.502 424 D N 0.170 120.538 120.400 -0.053 0.000 3.012 424 D HA -0.131 4.510 4.640 0.002 0.000 0.222 424 D C 0.652 176.739 176.300 -0.355 0.000 1.167 424 D CA 1.205 55.065 54.000 -0.233 0.000 0.854 424 D CB -1.323 39.350 40.800 -0.213 0.000 1.107 424 D HN 0.406 nan 8.370 nan 0.000 0.421 425 G N -1.225 107.451 108.800 -0.206 0.000 2.600 425 G HA2 0.663 4.625 3.960 0.002 0.000 0.303 425 G HA3 0.663 4.625 3.960 0.002 0.000 0.303 425 G C -0.699 174.117 174.900 -0.139 0.000 1.253 425 G CA -0.542 44.446 45.100 -0.187 0.000 0.974 425 G HN 0.106 nan 8.290 nan 0.000 0.483 426 V N 0.767 120.615 119.914 -0.109 0.000 2.540 426 V HA 0.519 4.640 4.120 0.002 0.000 0.302 426 V C 0.561 176.645 176.094 -0.016 0.000 1.035 426 V CA -0.780 61.492 62.300 -0.047 0.000 0.873 426 V CB 1.522 33.338 31.823 -0.011 0.000 0.992 426 V HN 1.057 nan 8.190 nan 0.000 0.428 427 S N 3.674 119.379 115.700 0.008 0.000 2.614 427 S HA 0.479 4.951 4.470 0.002 0.000 0.265 427 S C 1.361 175.997 174.600 0.061 0.000 1.303 427 S CA 0.131 58.341 58.200 0.018 0.000 1.000 427 S CB 1.512 64.722 63.200 0.017 0.000 0.935 427 S HN 1.142 nan 8.310 nan 0.000 0.551 428 A N 1.862 124.705 122.820 0.038 0.000 1.972 428 A HA -0.016 4.306 4.320 0.002 0.000 0.219 428 A C 2.300 179.982 177.584 0.162 0.000 1.169 428 A CA 1.775 53.849 52.037 0.062 0.000 0.635 428 A CB -1.417 17.596 19.000 0.022 0.000 0.810 428 A HN 0.823 nan 8.150 nan 0.000 0.446 429 S N 0.194 115.964 115.700 0.116 0.000 2.355 429 S HA -0.125 4.347 4.470 0.002 0.000 0.222 429 S C 1.575 176.270 174.600 0.157 0.000 1.031 429 S CA 1.275 59.546 58.200 0.118 0.000 0.993 429 S CB -0.374 62.856 63.200 0.050 0.000 0.859 429 S HN 0.599 nan 8.310 nan 0.000 0.453 430 D N 0.691 121.169 120.400 0.130 0.000 2.144 430 D HA -0.030 4.612 4.640 0.002 0.000 0.200 430 D C 1.565 177.988 176.300 0.205 0.000 0.978 430 D CA 0.611 54.699 54.000 0.147 0.000 0.833 430 D CB -0.309 40.536 40.800 0.074 0.000 0.961 430 D HN 0.366 nan 8.370 nan 0.000 0.470 431 F N 1.906 121.893 119.950 0.062 0.000 2.075 431 F HA -0.219 4.309 4.527 0.002 0.000 0.297 431 F C 2.041 177.902 175.800 0.101 0.000 1.113 431 F CA 1.790 59.824 58.000 0.056 0.000 1.218 431 F CB -0.219 38.792 39.000 0.018 0.000 0.984 431 F HN -0.177 nan 8.300 nan 0.000 0.472 432 D N -0.373 120.213 120.400 0.310 0.000 2.123 432 D HA -0.289 4.352 4.640 0.002 0.000 0.196 432 D C 2.135 178.511 176.300 0.127 0.000 0.992 432 D CA 1.636 55.757 54.000 0.202 0.000 0.833 432 D CB -0.654 40.304 40.800 0.264 0.000 0.954 432 D HN 0.331 nan 8.370 nan 0.000 0.455 433 F N 0.970 120.936 119.950 0.028 0.000 2.102 433 F HA -0.030 4.499 4.527 0.002 0.000 0.298 433 F C 2.265 178.068 175.800 0.005 0.000 1.105 433 F CA 1.788 59.803 58.000 0.024 0.000 1.239 433 F CB -0.801 38.214 39.000 0.026 0.000 0.991 433 F HN 0.041 nan 8.300 nan 0.000 0.474 434 A N -0.191 122.624 122.820 -0.008 0.000 1.877 434 A HA -0.145 4.177 4.320 0.002 0.000 0.216 434 A C 2.327 179.877 177.584 -0.055 0.000 1.186 434 A CA 2.166 54.142 52.037 -0.102 0.000 0.620 434 A CB -1.411 17.501 19.000 -0.148 0.000 0.822 434 A HN 0.266 nan 8.150 nan 0.000 0.443 435 V N -0.038 119.769 119.914 -0.179 0.000 2.295 435 V HA -0.238 3.883 4.120 0.002 0.000 0.246 435 V C 2.804 178.886 176.094 -0.019 0.000 1.049 435 V CA 2.389 64.608 62.300 -0.135 0.000 1.024 435 V CB -0.978 30.642 31.823 -0.338 0.000 0.648 435 V HN 0.564 nan 8.190 nan 0.000 0.447 436 S N 0.660 116.322 115.700 -0.063 0.000 2.370 436 S HA -0.198 4.274 4.470 0.002 0.000 0.226 436 S C 1.854 176.394 174.600 -0.100 0.000 1.033 436 S CA 1.637 59.805 58.200 -0.054 0.000 1.011 436 S CB -0.482 62.700 63.200 -0.030 0.000 0.852 436 S HN 0.638 nan 8.310 nan 0.000 0.457 437 N N 0.741 119.334 118.700 -0.179 0.000 2.188 437 N HA -0.020 4.721 4.740 0.002 0.000 0.184 437 N C 1.453 176.967 175.510 0.007 0.000 1.018 437 N CA 0.771 53.724 53.050 -0.160 0.000 0.858 437 N CB -0.466 37.823 38.487 -0.331 0.000 0.989 437 N HN 0.388 nan 8.380 nan 0.000 0.426 438 F N 2.217 122.135 119.950 -0.053 0.000 2.113 438 F HA -0.110 4.419 4.527 0.003 0.000 0.297 438 F C 2.173 177.893 175.800 -0.135 0.000 1.103 438 F CA 0.859 58.820 58.000 -0.066 0.000 1.248 438 F CB -0.450 38.472 39.000 -0.131 0.000 0.999 438 F HN -0.253 nan 8.300 nan 0.000 0.475 439 V N 0.617 120.451 119.914 -0.132 0.000 2.343 439 V HA -0.309 3.812 4.120 0.002 0.000 0.247 439 V C 2.130 178.109 176.094 -0.193 0.000 1.051 439 V CA 2.237 64.454 62.300 -0.139 0.000 1.036 439 V CB -0.774 31.028 31.823 -0.034 0.000 0.654 439 V HN 0.288 nan 8.190 nan 0.000 0.451 440 D N 0.106 120.345 120.400 -0.269 0.000 2.144 440 D HA -0.146 4.495 4.640 0.002 0.000 0.199 440 D C 2.019 178.013 176.300 -0.509 0.000 0.984 440 D CA 1.487 55.174 54.000 -0.522 0.000 0.834 440 D CB -0.425 39.928 40.800 -0.746 0.000 0.955 440 D HN 0.576 nan 8.370 nan 0.000 0.465 441 N N -0.239 118.288 118.700 -0.289 0.000 2.216 441 N HA -0.051 4.690 4.740 0.002 0.000 0.183 441 N C 1.562 177.016 175.510 -0.092 0.000 1.017 441 N CA 0.353 53.346 53.050 -0.094 0.000 0.861 441 N CB 0.227 38.790 38.487 0.127 0.000 0.986 441 N HN 0.033 nan 8.380 nan 0.000 0.428 442 L N -0.723 120.268 121.223 -0.387 0.000 2.249 442 L HA 0.010 4.351 4.340 0.002 0.000 0.207 442 L C 0.834 177.334 176.870 -0.617 0.000 1.090 442 L CA 1.442 55.950 54.840 -0.554 0.000 0.802 442 L CB -0.573 40.826 42.059 -1.099 0.000 0.947 442 L HN 0.298 nan 8.230 nan 0.000 0.453 443 Y N -0.416 119.685 120.300 -0.331 0.000 2.444 443 Y HA 0.441 4.992 4.550 0.002 0.000 0.249 443 Y C 1.443 177.148 175.900 -0.325 0.000 1.134 443 Y CA 0.252 58.125 58.100 -0.378 0.000 1.261 443 Y CB 0.389 38.467 38.460 -0.637 0.000 1.143 443 Y HN 0.211 nan 8.280 nan 0.000 0.523 444 G N -0.038 108.444 108.800 -0.530 0.000 2.746 444 G HA2 -0.248 3.713 3.960 0.002 0.000 0.685 444 G HA3 -0.248 3.713 3.960 0.002 0.000 0.685 444 G C -1.209 173.488 174.900 -0.337 0.000 1.350 444 G CA -1.176 43.457 45.100 -0.779 0.000 0.837 444 G HN 0.066 nan 8.290 nan 0.000 0.564 445 Y N 1.152 121.246 120.300 -0.343 0.000 2.319 445 Y HA 0.481 5.032 4.550 0.002 0.000 0.328 445 Y C -1.061 174.613 175.900 -0.376 0.000 1.133 445 Y CA -1.423 56.507 58.100 -0.283 0.000 1.265 445 Y CB 1.096 39.358 38.460 -0.331 0.000 1.218 445 Y HN 0.455 nan 8.280 nan 0.000 0.508 446 P HA 0.079 nan 4.420 nan 0.000 0.275 446 P C -0.583 176.591 177.300 -0.211 0.000 1.227 446 P CA -0.235 62.539 63.100 -0.543 0.000 0.781 446 P CB 1.114 32.596 31.700 -0.362 0.000 0.906 447 E N 1.058 121.152 120.200 -0.176 0.000 2.419 447 E HA 0.262 4.614 4.350 0.002 0.000 0.190 447 E C 0.885 177.466 176.600 -0.030 0.000 1.040 447 E CA -0.274 56.117 56.400 -0.016 0.000 0.900 447 E CB 0.404 30.131 29.700 0.045 0.000 1.054 447 E HN 0.629 nan 8.360 nan 0.000 0.462 448 G N 0.375 109.136 108.800 -0.066 0.000 2.870 448 G HA2 0.320 4.281 3.960 0.002 0.000 0.299 448 G HA3 0.320 4.281 3.960 0.002 0.000 0.299 448 G C -1.298 173.585 174.900 -0.028 0.000 1.324 448 G CA -0.972 44.107 45.100 -0.035 0.000 0.808 448 G HN -0.131 nan 8.290 nan 0.000 0.535 449 K N 1.091 121.484 120.400 -0.011 0.000 2.447 449 K HA 0.305 4.627 4.320 0.002 0.000 0.281 449 K C -0.054 176.549 176.600 0.004 0.000 1.031 449 K CA -0.076 56.212 56.287 0.002 0.000 1.019 449 K CB 0.839 33.342 32.500 0.006 0.000 0.918 449 K HN 0.589 nan 8.250 nan 0.000 0.476 450 D N 1.525 121.934 120.400 0.015 0.000 2.399 450 D HA 0.061 4.702 4.640 0.002 0.000 0.241 450 D C 0.219 176.540 176.300 0.035 0.000 1.133 450 D CA 0.017 54.035 54.000 0.030 0.000 0.890 450 D CB 0.884 41.708 40.800 0.040 0.000 1.201 450 D HN 0.160 nan 8.370 nan 0.000 0.432 451 V N 3.821 123.762 119.914 0.045 0.000 3.245 451 V HA 0.119 4.240 4.120 0.002 0.000 0.246 451 V C 1.577 177.686 176.094 0.025 0.000 1.487 451 V CA 0.074 62.393 62.300 0.033 0.000 1.154 451 V CB -0.502 31.340 31.823 0.031 0.000 0.971 451 V HN 0.693 nan 8.190 nan 0.000 0.443 452 L N 0.405 121.642 121.223 0.024 0.000 1.994 452 L HA -0.098 4.243 4.340 0.002 0.000 0.208 452 L C 2.833 179.693 176.870 -0.017 0.000 1.071 452 L CA 2.278 57.096 54.840 -0.037 0.000 0.745 452 L CB -0.414 41.584 42.059 -0.100 0.000 0.892 452 L HN 0.292 nan 8.230 nan 0.000 0.431 453 R N -0.463 120.047 120.500 0.015 0.000 2.091 453 R HA -0.231 4.110 4.340 0.002 0.000 0.238 453 R C 2.171 178.527 176.300 0.093 0.000 1.136 453 R CA 1.583 57.710 56.100 0.045 0.000 0.959 453 R CB -0.324 30.003 30.300 0.046 0.000 0.856 453 R HN 0.249 nan 8.270 nan 0.000 0.437 454 E N 0.182 120.437 120.200 0.092 0.000 2.077 454 E HA -0.130 4.221 4.350 0.002 0.000 0.193 454 E C 1.771 178.472 176.600 0.168 0.000 0.989 454 E CA 1.888 58.365 56.400 0.128 0.000 0.800 454 E CB -0.122 29.629 29.700 0.085 0.000 0.746 454 E HN 0.186 nan 8.360 nan 0.000 0.452 455 T N 0.947 115.566 114.554 0.107 0.000 2.777 455 T HA -0.078 4.273 4.350 0.002 0.000 0.266 455 T C 1.704 176.517 174.700 0.188 0.000 1.040 455 T CA 1.096 63.269 62.100 0.122 0.000 1.141 455 T CB -0.109 68.771 68.868 0.021 0.000 0.868 455 T HN 0.093 nan 8.240 nan 0.000 0.444 456 I N 1.557 122.198 120.570 0.117 0.000 2.226 456 I HA -0.104 4.068 4.170 0.002 0.000 0.245 456 I C 2.280 178.593 176.117 0.327 0.000 1.100 456 I CA 1.446 62.843 61.300 0.162 0.000 1.374 456 I CB -0.968 37.104 38.000 0.120 0.000 1.057 456 I HN 0.287 nan 8.210 nan 0.000 0.413 457 K N 0.026 120.610 120.400 0.307 0.000 2.057 457 K HA -0.219 4.102 4.320 0.002 0.000 0.207 457 K C 2.180 179.051 176.600 0.451 0.000 1.049 457 K CA 1.464 58.005 56.287 0.423 0.000 0.931 457 K CB -0.405 32.327 32.500 0.385 0.000 0.714 457 K HN 0.178 nan 8.250 nan 0.000 0.440 458 F N 1.635 121.773 119.950 0.314 0.000 2.102 458 F HA -0.213 4.315 4.527 0.002 0.000 0.298 458 F C 2.082 178.088 175.800 0.343 0.000 1.105 458 F CA 1.368 59.613 58.000 0.408 0.000 1.239 458 F CB -0.056 39.122 39.000 0.296 0.000 0.991 458 F HN -0.088 nan 8.300 nan 0.000 0.474 459 M N -0.941 118.777 119.600 0.198 0.000 2.213 459 M HA -0.201 4.280 4.480 0.002 0.000 0.263 459 M C 1.334 177.472 176.300 -0.270 0.000 1.062 459 M CA 1.512 56.767 55.300 -0.075 0.000 1.105 459 M CB -1.514 31.043 32.600 -0.070 0.000 1.385 459 M HN 0.244 nan 8.290 nan 0.000 0.417 460 Y N -0.112 120.215 120.300 0.045 0.000 2.583 460 Y HA 0.149 4.700 4.550 0.002 0.000 0.294 460 Y C 0.378 176.247 175.900 -0.052 0.000 1.170 460 Y CA -0.095 58.060 58.100 0.092 0.000 1.265 460 Y CB 0.018 38.644 38.460 0.277 0.000 1.119 460 Y HN -0.042 nan 8.280 nan 0.000 0.522 461 T N 0.464 114.843 114.554 -0.291 0.000 2.771 461 T HA 0.070 4.421 4.350 0.002 0.000 0.281 461 T C -0.742 173.426 174.700 -0.887 0.000 0.982 461 T CA -0.685 60.949 62.100 -0.777 0.000 0.978 461 T CB 0.854 68.959 68.868 -1.272 0.000 0.930 461 T HN 0.011 nan 8.240 nan 0.000 0.447 462 D N 2.306 122.304 120.400 -0.669 0.000 2.422 462 D HA 0.121 4.763 4.640 0.002 0.000 0.227 462 D C 0.223 176.223 176.300 -0.500 0.000 1.190 462 D CA -0.686 53.045 54.000 -0.448 0.000 0.905 462 D CB 0.321 40.963 40.800 -0.264 0.000 1.034 462 D HN 0.608 nan 8.370 nan 0.000 0.507 463 W N 2.729 123.900 121.300 -0.216 0.000 2.525 463 W HA -0.000 4.661 4.660 0.002 0.000 0.259 463 W C 2.093 178.527 176.519 -0.142 0.000 1.253 463 W CA 0.327 57.560 57.345 -0.187 0.000 1.262 463 W CB 0.105 29.463 29.460 -0.169 0.000 1.122 463 W HN 0.554 nan 8.180 nan 0.000 0.607 464 A N -0.478 122.361 122.820 0.032 0.000 2.251 464 A HA 0.035 4.357 4.320 0.002 0.000 0.209 464 A C 0.306 177.871 177.584 -0.031 0.000 1.187 464 A CA 1.167 53.213 52.037 0.015 0.000 0.823 464 A CB -0.113 18.894 19.000 0.012 0.000 0.846 464 A HN 0.135 nan 8.150 nan 0.000 0.486 465 D N -1.083 119.256 120.400 -0.102 0.000 3.868 465 D HA 0.018 4.660 4.640 0.002 0.000 0.283 465 D C 1.041 177.203 176.300 -0.230 0.000 1.439 465 D CA -0.102 53.828 54.000 -0.117 0.000 0.760 465 D CB -0.228 40.525 40.800 -0.079 0.000 1.335 465 D HN 0.375 nan 8.370 nan 0.000 0.737 466 R N -0.433 119.849 120.500 -0.363 0.000 2.328 466 R HA -0.027 4.314 4.340 0.002 0.000 0.207 466 R C 0.430 176.444 176.300 -0.477 0.000 1.056 466 R CA 0.947 56.739 56.100 -0.514 0.000 1.016 466 R CB -0.310 29.668 30.300 -0.537 0.000 0.872 466 R HN 0.250 nan 8.270 nan 0.000 0.471 467 H N -0.335 118.672 119.070 -0.106 0.000 2.592 467 H HA 0.137 4.694 4.556 0.002 0.000 0.265 467 H C 0.006 175.281 175.328 -0.089 0.000 0.955 467 H CA -0.283 55.715 56.048 -0.082 0.000 1.175 467 H CB 0.042 29.777 29.762 -0.043 0.000 1.433 467 H HN 0.140 nan 8.280 nan 0.000 0.537 468 N N 2.806 121.491 118.700 -0.024 0.000 2.405 468 N HA 0.002 4.743 4.740 0.002 0.000 0.260 468 N C -1.866 173.591 175.510 -0.087 0.000 1.152 468 N CA -1.398 51.625 53.050 -0.044 0.000 0.948 468 N CB 1.664 40.119 38.487 -0.053 0.000 1.111 468 N HN 0.016 nan 8.380 nan 0.000 0.485 469 P HA -0.041 nan 4.420 nan 0.000 0.221 469 P C 0.546 177.773 177.300 -0.122 0.000 1.150 469 P CA 1.089 64.134 63.100 -0.092 0.000 0.800 469 P CB 0.455 32.113 31.700 -0.069 0.000 0.787 470 E N -1.203 118.925 120.200 -0.119 0.000 2.158 470 E HA -0.067 4.285 4.350 0.002 0.000 0.191 470 E C 1.620 178.144 176.600 -0.127 0.000 0.982 470 E CA 1.141 57.448 56.400 -0.155 0.000 0.823 470 E CB -0.546 29.084 29.700 -0.117 0.000 0.766 470 E HN 0.232 nan 8.360 nan 0.000 0.468 471 T N 0.891 115.384 114.554 -0.101 0.000 2.867 471 T HA -0.112 4.239 4.350 0.002 0.000 0.268 471 T C 1.819 176.456 174.700 -0.104 0.000 1.057 471 T CA 0.834 62.880 62.100 -0.090 0.000 1.136 471 T CB -0.060 68.743 68.868 -0.107 0.000 0.874 471 T HN 0.073 nan 8.240 nan 0.000 0.466 472 R N 0.847 121.261 120.500 -0.144 0.000 2.096 472 R HA 0.008 4.349 4.340 0.002 0.000 0.235 472 R C 2.649 178.948 176.300 -0.002 0.000 1.127 472 R CA 1.043 57.053 56.100 -0.151 0.000 0.968 472 R CB -0.085 30.099 30.300 -0.194 0.000 0.861 472 R HN 0.231 nan 8.270 nan 0.000 0.440 473 R N 0.895 121.352 120.500 -0.072 0.000 2.073 473 R HA -0.152 4.189 4.340 0.002 0.000 0.234 473 R C 1.763 178.050 176.300 -0.020 0.000 1.134 473 R CA 1.839 57.877 56.100 -0.104 0.000 0.952 473 R CB -0.033 30.068 30.300 -0.332 0.000 0.850 473 R HN 0.152 nan 8.270 nan 0.000 0.433 474 K N -0.263 120.127 120.400 -0.017 0.000 2.032 474 K HA -0.126 4.195 4.320 0.002 0.000 0.209 474 K C 2.176 178.860 176.600 0.140 0.000 1.048 474 K CA 2.187 58.514 56.287 0.066 0.000 0.927 474 K CB -0.307 32.225 32.500 0.053 0.000 0.712 474 K HN 0.433 nan 8.250 nan 0.000 0.441 475 T N 0.239 114.882 114.554 0.148 0.000 2.867 475 T HA -0.103 4.248 4.350 0.002 0.000 0.268 475 T C 1.893 176.809 174.700 0.362 0.000 1.057 475 T CA 0.778 63.043 62.100 0.275 0.000 1.136 475 T CB -0.226 68.778 68.868 0.226 0.000 0.874 475 T HN 0.053 nan 8.240 nan 0.000 0.466 476 L N 0.659 122.079 121.223 0.330 0.000 2.056 476 L HA 0.285 4.626 4.340 0.002 0.000 0.207 476 L C 2.383 179.381 176.870 0.214 0.000 1.078 476 L CA 1.368 56.361 54.840 0.256 0.000 0.749 476 L CB -0.860 41.345 42.059 0.243 0.000 0.901 476 L HN 0.352 nan 8.230 nan 0.000 0.433 477 L N -0.823 120.535 121.223 0.226 0.000 2.083 477 L HA -0.150 4.191 4.340 0.002 0.000 0.209 477 L C 2.472 179.476 176.870 0.223 0.000 1.083 477 L CA 1.428 56.423 54.840 0.258 0.000 0.752 477 L CB -0.406 41.795 42.059 0.237 0.000 0.899 477 L HN 0.363 nan 8.230 nan 0.000 0.433 478 A N -0.231 122.722 122.820 0.221 0.000 1.933 478 A HA -0.236 4.085 4.320 0.002 0.000 0.218 478 A C 2.246 179.954 177.584 0.207 0.000 1.175 478 A CA 1.765 53.957 52.037 0.258 0.000 0.628 478 A CB -0.805 18.400 19.000 0.342 0.000 0.814 478 A HN 0.543 nan 8.150 nan 0.000 0.444 479 L N -1.982 119.219 121.223 -0.036 0.000 1.989 479 L HA -0.179 4.162 4.340 0.002 0.000 0.211 479 L C 2.389 179.042 176.870 -0.361 0.000 1.071 479 L CA 2.232 56.759 54.840 -0.522 0.000 0.749 479 L CB -0.348 41.219 42.059 -0.821 0.000 0.890 479 L HN 0.419 nan 8.230 nan 0.000 0.431 480 F N 0.335 119.925 119.950 -0.599 0.000 2.134 480 F HA -0.226 4.302 4.527 0.002 0.000 0.299 480 F C 2.400 178.044 175.800 -0.260 0.000 1.097 480 F CA 2.132 59.620 58.000 -0.854 0.000 1.264 480 F CB -0.532 37.808 39.000 -1.099 0.000 1.001 480 F HN 0.048 nan 8.300 nan 0.000 0.479 481 T N -0.113 114.514 114.554 0.120 0.000 2.708 481 T HA -0.186 4.165 4.350 0.002 0.000 0.266 481 T C 1.476 176.291 174.700 0.191 0.000 1.037 481 T CA 1.695 63.958 62.100 0.271 0.000 1.146 481 T CB -0.397 68.601 68.868 0.216 0.000 0.865 481 T HN 0.200 nan 8.240 nan 0.000 0.435 482 D N 0.077 120.553 120.400 0.127 0.000 2.097 482 D HA -0.112 4.529 4.640 0.002 0.000 0.195 482 D C 1.947 178.160 176.300 -0.144 0.000 0.989 482 D CA 1.022 55.104 54.000 0.136 0.000 0.827 482 D CB -0.455 40.573 40.800 0.381 0.000 0.966 482 D HN 0.413 nan 8.370 nan 0.000 0.456 483 H N 0.416 119.166 119.070 -0.534 0.000 2.333 483 H HA 0.002 4.559 4.556 0.002 0.000 0.302 483 H C 1.696 176.590 175.328 -0.723 0.000 1.075 483 H CA 1.139 56.658 56.048 -0.882 0.000 1.348 483 H CB 0.504 29.624 29.762 -1.069 0.000 1.393 483 H HN 0.058 nan 8.280 nan 0.000 0.509 484 Q N -1.197 118.198 119.800 -0.675 0.000 2.269 484 Q HA -0.060 4.281 4.340 0.002 0.000 0.201 484 Q C 1.872 177.393 176.000 -0.798 0.000 0.946 484 Q CA 0.617 55.812 55.803 -1.012 0.000 0.877 484 Q CB 0.392 28.102 28.738 -1.714 0.000 0.963 484 Q HN 0.620 nan 8.270 nan 0.000 0.472 485 W N -1.015 120.137 121.300 -0.247 0.000 3.772 485 W HA 0.104 4.766 4.660 0.003 0.000 0.224 485 W C 1.868 178.380 176.519 -0.011 0.000 1.009 485 W CA 0.045 57.341 57.345 -0.082 0.000 1.889 485 W CB -0.119 29.340 29.460 -0.003 0.000 0.909 485 W HN -0.177 nan 8.180 nan 0.000 0.794 486 V N 1.507 121.591 119.914 0.283 0.000 2.270 486 V HA -0.244 3.877 4.120 0.002 0.000 0.245 486 V C 2.521 178.731 176.094 0.193 0.000 1.043 486 V CA 2.654 65.132 62.300 0.296 0.000 1.014 486 V CB -1.641 30.386 31.823 0.339 0.000 0.645 486 V HN 0.080 nan 8.190 nan 0.000 0.447 487 A N 0.783 123.646 122.820 0.072 0.000 1.883 487 A HA -0.139 4.183 4.320 0.002 0.000 0.217 487 A C 0.638 178.226 177.584 0.008 0.000 1.186 487 A CA 2.283 54.340 52.037 0.035 0.000 0.624 487 A CB -1.976 16.986 19.000 -0.063 0.000 0.822 487 A HN 0.555 nan 8.150 nan 0.000 0.444 488 P HA -0.069 nan 4.420 nan 0.000 0.217 488 P C 1.702 179.028 177.300 0.043 0.000 1.150 488 P CA 1.795 64.863 63.100 -0.053 0.000 0.832 488 P CB -0.095 31.520 31.700 -0.142 0.000 0.787 489 A N -0.573 122.314 122.820 0.112 0.000 1.898 489 A HA -0.138 4.183 4.320 0.002 0.000 0.216 489 A C 2.322 180.063 177.584 0.262 0.000 1.181 489 A CA 1.718 53.873 52.037 0.197 0.000 0.620 489 A CB -1.678 17.479 19.000 0.260 0.000 0.819 489 A HN 0.019 nan 8.150 nan 0.000 0.442 490 V N -0.090 119.946 119.914 0.205 0.000 2.358 490 V HA -0.228 3.893 4.120 0.002 0.000 0.246 490 V C 3.049 179.201 176.094 0.097 0.000 1.047 490 V CA 1.840 64.183 62.300 0.071 0.000 1.035 490 V CB -1.202 30.651 31.823 0.049 0.000 0.658 490 V HN 0.610 nan 8.190 nan 0.000 0.452 491 A N -0.259 122.619 122.820 0.096 0.000 1.908 491 A HA -0.235 4.086 4.320 0.002 0.000 0.218 491 A C 2.400 180.049 177.584 0.108 0.000 1.181 491 A CA 2.568 54.662 52.037 0.095 0.000 0.627 491 A CB -0.932 18.107 19.000 0.064 0.000 0.818 491 A HN 0.505 nan 8.150 nan 0.000 0.445 492 T N 0.108 114.721 114.554 0.099 0.000 2.777 492 T HA 0.037 4.388 4.350 0.002 0.000 0.266 492 T C 2.244 177.036 174.700 0.152 0.000 1.040 492 T CA 1.479 63.646 62.100 0.111 0.000 1.141 492 T CB -0.417 68.510 68.868 0.098 0.000 0.868 492 T HN 0.591 nan 8.240 nan 0.000 0.444 493 A N 1.943 124.820 122.820 0.095 0.000 1.902 493 A HA -0.146 4.175 4.320 0.002 0.000 0.217 493 A C 2.114 179.795 177.584 0.162 0.000 1.181 493 A CA 1.709 53.732 52.037 -0.023 0.000 0.623 493 A CB -0.662 18.051 19.000 -0.478 0.000 0.818 493 A HN 0.326 nan 8.150 nan 0.000 0.443 494 D N 0.069 120.609 120.400 0.234 0.000 2.097 494 D HA -0.121 4.520 4.640 0.002 0.000 0.195 494 D C 1.939 178.387 176.300 0.247 0.000 0.989 494 D CA 1.122 55.300 54.000 0.297 0.000 0.827 494 D CB -0.343 40.586 40.800 0.215 0.000 0.966 494 D HN 0.445 nan 8.370 nan 0.000 0.456 495 L N 0.039 121.405 121.223 0.238 0.000 2.093 495 L HA -0.151 4.191 4.340 0.002 0.000 0.208 495 L C 2.540 179.677 176.870 0.444 0.000 1.085 495 L CA 0.916 55.951 54.840 0.325 0.000 0.755 495 L CB -0.350 41.894 42.059 0.308 0.000 0.904 495 L HN 0.177 nan 8.230 nan 0.000 0.435 496 H N -0.177 119.068 119.070 0.292 0.000 2.321 496 H HA -0.129 4.428 4.556 0.002 0.000 0.300 496 H C 2.589 178.112 175.328 0.324 0.000 1.087 496 H CA 1.972 58.184 56.048 0.273 0.000 1.319 496 H CB -0.043 29.741 29.762 0.038 0.000 1.379 496 H HN 0.395 nan 8.280 nan 0.000 0.501 497 S N 0.591 116.514 115.700 0.372 0.000 2.383 497 S HA -0.152 4.319 4.470 0.002 0.000 0.227 497 S C 1.973 176.688 174.600 0.193 0.000 1.026 497 S CA 1.150 59.514 58.200 0.274 0.000 0.981 497 S CB -0.259 63.117 63.200 0.293 0.000 0.818 497 S HN 0.384 nan 8.310 nan 0.000 0.472 498 N N 1.139 119.931 118.700 0.153 0.000 2.166 498 N HA -0.061 4.681 4.740 0.002 0.000 0.186 498 N C 0.552 175.970 175.510 -0.155 0.000 1.019 498 N CA 1.092 54.116 53.050 -0.045 0.000 0.856 498 N CB -0.381 38.018 38.487 -0.146 0.000 0.993 498 N HN 0.492 nan 8.380 nan 0.000 0.426 499 F N -0.168 119.882 119.950 0.166 0.000 2.692 499 F HA 0.296 4.825 4.527 0.002 0.000 0.303 499 F C 1.770 177.650 175.800 0.133 0.000 1.114 499 F CA 0.486 58.555 58.000 0.115 0.000 1.361 499 F CB 0.105 39.143 39.000 0.062 0.000 1.063 499 F HN 0.148 nan 8.300 nan 0.000 0.550 500 G N -0.403 108.550 108.800 0.256 0.000 2.175 500 G HA2 -0.265 3.696 3.960 0.002 0.000 0.244 500 G HA3 -0.265 3.696 3.960 0.002 0.000 0.244 500 G C 0.301 175.335 174.900 0.224 0.000 0.982 500 G CA 0.110 45.328 45.100 0.196 0.000 0.641 500 G HN 0.224 nan 8.290 nan 0.000 0.527 501 S N 2.222 118.121 115.700 0.331 0.000 2.505 501 S HA 0.478 4.949 4.470 0.002 0.000 0.276 501 S C -2.164 172.554 174.600 0.197 0.000 1.274 501 S CA -0.654 57.733 58.200 0.310 0.000 1.053 501 S CB 1.467 64.960 63.200 0.488 0.000 0.919 501 S HN 0.205 nan 8.310 nan 0.000 0.490 502 P HA 0.178 nan 4.420 nan 0.000 0.265 502 P C -0.726 176.611 177.300 0.063 0.000 1.222 502 P CA 0.129 63.281 63.100 0.086 0.000 0.767 502 P CB 0.375 32.161 31.700 0.144 0.000 0.801 503 T N 3.742 118.241 114.554 -0.092 0.000 2.863 503 T HA 0.529 4.880 4.350 0.002 0.000 0.285 503 T C -0.908 173.566 174.700 -0.376 0.000 1.009 503 T CA -0.247 61.795 62.100 -0.097 0.000 0.989 503 T CB 0.684 69.579 68.868 0.045 0.000 1.004 503 T HN 0.106 nan 8.240 nan 0.000 0.455 504 Y N 1.205 121.453 120.300 -0.087 0.000 2.406 504 Y HA 0.660 5.211 4.550 0.002 0.000 0.340 504 Y C -0.769 175.195 175.900 0.107 0.000 0.975 504 Y CA -1.219 56.800 58.100 -0.136 0.000 1.056 504 Y CB 1.640 39.597 38.460 -0.838 0.000 1.210 504 Y HN 0.653 nan 8.280 nan 0.000 0.448 505 F N 4.704 124.935 119.950 0.469 0.000 2.532 505 F HA 0.655 5.183 4.527 0.002 0.000 0.321 505 F C -1.235 174.932 175.800 0.611 0.000 1.089 505 F CA -1.295 56.907 58.000 0.338 0.000 0.926 505 F CB 1.170 40.210 39.000 0.066 0.000 1.168 505 F HN 0.447 nan 8.300 nan 0.000 0.459 506 Y N 2.401 122.767 120.300 0.110 0.000 2.581 506 Y HA 0.894 5.445 4.550 0.002 0.000 0.345 506 Y C -1.695 174.195 175.900 -0.016 0.000 1.036 506 Y CA -1.712 56.455 58.100 0.113 0.000 1.042 506 Y CB 1.302 39.775 38.460 0.022 0.000 1.289 506 Y HN 0.745 nan 8.280 nan 0.000 0.471 507 A N 2.763 125.730 122.820 0.246 0.000 2.335 507 A HA 0.616 4.937 4.320 0.002 0.000 0.304 507 A C -2.159 175.651 177.584 0.377 0.000 1.118 507 A CA -0.505 51.587 52.037 0.092 0.000 0.757 507 A CB 0.332 19.211 19.000 -0.202 0.000 1.188 507 A HN 0.722 nan 8.150 nan 0.000 0.460 508 F N 3.004 123.149 119.950 0.326 0.000 2.375 508 F HA 0.490 5.018 4.527 0.002 0.000 0.362 508 F C -0.586 175.333 175.800 0.198 0.000 1.129 508 F CA 0.027 58.167 58.000 0.235 0.000 1.154 508 F CB 0.665 39.782 39.000 0.195 0.000 1.205 508 F HN 0.590 nan 8.300 nan 0.000 0.513 509 Y N 4.751 124.860 120.300 -0.318 0.000 2.685 509 Y HA 0.260 4.811 4.550 0.002 0.000 0.339 509 Y C -0.361 175.502 175.900 -0.061 0.000 0.961 509 Y CA -0.625 57.391 58.100 -0.140 0.000 1.330 509 Y CB -0.468 37.881 38.460 -0.184 0.000 1.269 509 Y HN 0.579 nan 8.280 nan 0.000 0.566 510 H N -0.161 118.799 119.070 -0.184 0.000 3.037 510 H HA 0.545 5.102 4.556 0.002 0.000 0.355 510 H C -1.063 174.397 175.328 0.219 0.000 1.263 510 H CA -0.836 55.171 56.048 -0.069 0.000 1.129 510 H CB 1.337 30.874 29.762 -0.375 0.000 1.861 510 H HN 0.239 nan 8.280 nan 0.000 0.546 511 H N 0.908 119.627 119.070 -0.584 0.000 2.904 511 H HA 0.311 4.868 4.556 0.002 0.000 0.290 511 H C -1.514 173.736 175.328 -0.129 0.000 1.437 511 H CA -0.847 55.156 56.048 -0.076 0.000 1.147 511 H CB 0.448 30.248 29.762 0.065 0.000 1.824 511 H HN 0.717 nan 8.280 nan 0.000 0.505 512 c N 2.964 121.560 118.600 -0.007 0.000 2.316 512 c HA 0.376 4.947 4.570 0.002 0.000 0.324 512 c C -0.054 173.929 174.090 -0.177 0.000 1.226 512 c CA -0.290 55.942 56.329 -0.161 0.000 1.450 512 c CB -0.186 42.285 42.510 -0.064 0.000 2.123 512 c HN 0.757 nan 8.230 nan 0.000 0.454 513 Q N 4.515 124.156 119.800 -0.265 0.000 2.288 513 Q HA 0.501 4.842 4.340 0.002 0.000 0.258 513 Q C 0.367 176.297 176.000 -0.117 0.000 0.957 513 Q CA -0.072 55.662 55.803 -0.116 0.000 0.919 513 Q CB 0.961 29.637 28.738 -0.103 0.000 1.185 513 Q HN 0.772 nan 8.270 nan 0.000 0.408 514 T N -0.714 113.794 114.554 -0.076 0.000 2.770 514 T HA 0.114 4.465 4.350 0.002 0.000 0.281 514 T C 0.451 175.107 174.700 -0.074 0.000 0.981 514 T CA -0.095 61.953 62.100 -0.088 0.000 0.955 514 T CB 0.561 69.397 68.868 -0.055 0.000 1.060 514 T HN 0.736 nan 8.240 nan 0.000 0.531 515 D N -0.907 119.453 120.400 -0.068 0.000 2.336 515 D HA 0.023 4.664 4.640 0.002 0.000 0.229 515 D C 1.426 177.695 176.300 -0.052 0.000 1.061 515 D CA 0.144 54.109 54.000 -0.058 0.000 0.875 515 D CB -0.067 40.703 40.800 -0.050 0.000 0.904 515 D HN 0.360 nan 8.370 nan 0.000 0.525 516 Q N 0.181 119.952 119.800 -0.050 0.000 2.384 516 Q HA 0.152 4.493 4.340 0.002 0.000 0.207 516 Q C 0.768 176.732 176.000 -0.059 0.000 0.904 516 Q CA 0.179 55.956 55.803 -0.043 0.000 0.933 516 Q CB 1.117 29.837 28.738 -0.029 0.000 1.077 516 Q HN 0.471 nan 8.270 nan 0.000 0.522 517 V N -1.135 118.730 119.914 -0.080 0.000 2.732 517 V HA 0.634 4.756 4.120 0.002 0.000 0.310 517 V C -2.639 173.317 176.094 -0.229 0.000 1.053 517 V CA -2.702 59.514 62.300 -0.139 0.000 0.957 517 V CB 1.207 32.968 31.823 -0.104 0.000 1.018 517 V HN -0.149 nan 8.190 nan 0.000 0.452 518 P HA 0.286 nan 4.420 nan 0.000 0.268 518 P C 0.688 177.648 177.300 -0.566 0.000 1.205 518 P CA 0.345 63.054 63.100 -0.653 0.000 0.771 518 P CB 1.002 31.818 31.700 -1.473 0.000 0.858 519 A N 3.581 126.209 122.820 -0.320 0.000 2.070 519 A HA -0.122 4.199 4.320 0.002 0.000 0.220 519 A C 1.548 179.112 177.584 -0.034 0.000 1.159 519 A CA 0.944 52.912 52.037 -0.115 0.000 0.656 519 A CB -1.126 17.875 19.000 0.001 0.000 0.800 519 A HN 0.838 nan 8.150 nan 0.000 0.453 520 W N -1.306 120.029 121.300 0.058 0.000 3.003 520 W HA 0.550 5.211 4.660 0.002 0.000 0.257 520 W C 0.529 177.086 176.519 0.064 0.000 1.308 520 W CA -0.105 57.276 57.345 0.059 0.000 1.529 520 W CB -0.812 28.675 29.460 0.045 0.000 1.115 520 W HN 0.349 nan 8.180 nan 0.000 0.659 521 A N 2.534 125.214 122.820 -0.235 0.000 2.407 521 A HA 0.220 4.541 4.320 0.002 0.000 0.248 521 A C 0.044 177.604 177.584 -0.039 0.000 1.082 521 A CA 0.045 51.988 52.037 -0.157 0.000 0.785 521 A CB 0.409 19.114 19.000 -0.492 0.000 1.020 521 A HN 0.101 nan 8.150 nan 0.000 0.489 522 D N 0.262 120.604 120.400 -0.096 0.000 2.529 522 D HA 0.497 5.138 4.640 0.002 0.000 0.273 522 D C 0.526 176.416 176.300 -0.683 0.000 1.197 522 D CA 0.245 54.065 54.000 -0.300 0.000 1.070 522 D CB 1.041 41.760 40.800 -0.136 0.000 1.134 522 D HN 0.726 nan 8.370 nan 0.000 0.590 523 A N 0.027 122.388 122.820 -0.765 0.000 2.573 523 A HA 0.400 4.722 4.320 0.002 0.000 0.250 523 A C 0.223 177.665 177.584 -0.237 0.000 1.049 523 A CA 0.351 52.100 52.037 -0.480 0.000 0.767 523 A CB -0.392 18.561 19.000 -0.078 0.000 0.965 523 A HN 0.505 nan 8.150 nan 0.000 0.514 524 A N 2.145 124.876 122.820 -0.148 0.000 2.263 524 A HA 0.595 4.916 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 -0.568 51.421 52.037 -0.080 0.000 0.901 524 A CB -0.017 18.962 19.000 -0.035 0.000 1.280 524 A HN 1.096 nan 8.150 nan 0.000 0.503 525 H N -0.739 118.216 119.070 -0.191 0.000 3.070 525 H HA 0.345 4.903 4.556 0.002 0.000 0.313 525 H C 1.383 176.699 175.328 -0.020 0.000 0.997 525 H CA 1.620 57.540 56.048 -0.213 0.000 1.438 525 H CB 0.129 29.744 29.762 -0.244 0.000 1.455 525 H HN 1.491 nan 8.280 nan 0.000 0.575 526 G N 4.432 113.002 108.800 -0.383 0.000 2.225 526 G HA2 -0.316 3.645 3.960 0.002 0.000 0.254 526 G HA3 -0.316 3.645 3.960 0.002 0.000 0.254 526 G C 1.186 176.213 174.900 0.211 0.000 0.988 526 G CA 0.410 45.475 45.100 -0.058 0.000 0.625 526 G HN 0.641 nan 8.290 nan 0.000 0.527 527 D N 1.011 121.485 120.400 0.124 0.000 2.309 527 D HA -0.024 4.618 4.640 0.002 0.000 0.212 527 D C 2.398 178.744 176.300 0.077 0.000 0.968 527 D CA 1.300 55.411 54.000 0.186 0.000 0.882 527 D CB 0.019 40.944 40.800 0.208 0.000 0.918 527 D HN 0.754 nan 8.370 nan 0.000 0.503 528 E N 0.751 120.813 120.200 -0.230 0.000 2.299 528 E HA -0.066 4.285 4.350 0.002 0.000 0.193 528 E C 2.007 178.400 176.600 -0.344 0.000 0.998 528 E CA 0.254 56.245 56.400 -0.682 0.000 0.851 528 E CB -0.527 28.479 29.700 -1.157 0.000 0.795 528 E HN 0.066 nan 8.360 nan 0.000 0.492 529 V N 2.322 122.119 119.914 -0.194 0.000 2.282 529 V HA -0.220 3.901 4.120 0.002 0.000 0.249 529 V C -0.452 175.334 176.094 -0.513 0.000 1.057 529 V CA 2.550 64.708 62.300 -0.237 0.000 1.032 529 V CB -1.644 30.150 31.823 -0.048 0.000 0.645 529 V HN 0.278 nan 8.190 nan 0.000 0.447 530 P HA -0.144 nan 4.420 nan 0.000 0.218 530 P C 1.259 178.020 177.300 -0.898 0.000 1.148 530 P CA 1.536 63.961 63.100 -1.126 0.000 0.822 530 P CB -0.109 30.888 31.700 -1.171 0.000 0.784 531 Y N -1.142 118.856 120.300 -0.504 0.000 2.220 531 Y HA -0.113 4.438 4.550 0.002 0.000 0.291 531 Y C 2.410 178.008 175.900 -0.503 0.000 1.129 531 Y CA 0.779 58.623 58.100 -0.426 0.000 1.161 531 Y CB -1.410 36.935 38.460 -0.191 0.000 0.997 531 Y HN -0.275 nan 8.280 nan 0.000 0.522 532 V N 0.275 119.936 119.914 -0.421 0.000 2.407 532 V HA -0.267 3.854 4.120 0.002 0.000 0.248 532 V C 1.915 177.796 176.094 -0.357 0.000 1.055 532 V CA 1.568 63.553 62.300 -0.525 0.000 1.049 532 V CB -0.594 30.941 31.823 -0.480 0.000 0.662 532 V HN 0.409 nan 8.190 nan 0.000 0.455 533 L N 0.117 121.111 121.223 -0.382 0.000 2.591 533 L HA 0.281 4.622 4.340 0.002 0.000 0.228 533 L C 1.729 178.371 176.870 -0.380 0.000 1.133 533 L CA 0.772 55.406 54.840 -0.344 0.000 0.880 533 L CB -0.559 41.263 42.059 -0.395 0.000 1.033 533 L HN 0.546 nan 8.230 nan 0.000 0.450 534 G N 0.409 108.936 108.800 -0.454 0.000 2.160 534 G HA2 -0.289 3.672 3.960 0.002 0.000 0.251 534 G HA3 -0.289 3.672 3.960 0.002 0.000 0.251 534 G C 0.876 175.471 174.900 -0.508 0.000 1.008 534 G CA 0.278 45.095 45.100 -0.471 0.000 0.724 534 G HN 0.210 nan 8.290 nan 0.000 0.514 535 I N 0.645 120.830 120.570 -0.641 0.000 2.248 535 I HA -0.127 4.045 4.170 0.002 0.000 0.248 535 I C 0.443 176.133 176.117 -0.711 0.000 1.107 535 I CA 1.767 62.685 61.300 -0.636 0.000 1.373 535 I CB -2.025 35.505 38.000 -0.783 0.000 1.055 535 I HN 0.152 nan 8.210 nan 0.000 0.418 536 P HA -0.134 nan 4.420 nan 0.000 0.219 536 P C 2.007 179.077 177.300 -0.385 0.000 1.146 536 P CA 1.197 63.769 63.100 -0.881 0.000 0.808 536 P CB -0.090 31.097 31.700 -0.854 0.000 0.779 537 M N -1.171 118.214 119.600 -0.358 0.000 2.279 537 M HA -0.058 4.424 4.480 0.002 0.000 0.264 537 M C 1.835 178.045 176.300 -0.149 0.000 1.062 537 M CA 1.539 56.702 55.300 -0.228 0.000 1.099 537 M CB -1.102 31.349 32.600 -0.247 0.000 1.394 537 M HN 0.115 nan 8.290 nan 0.000 0.426 538 I N -2.855 117.620 120.570 -0.159 0.000 3.974 538 I HA 0.534 4.705 4.170 0.002 0.000 0.334 538 I C 0.746 176.836 176.117 -0.044 0.000 1.437 538 I CA -0.133 61.114 61.300 -0.088 0.000 1.113 538 I CB -0.428 37.522 38.000 -0.083 0.000 1.063 538 I HN 0.265 nan 8.210 nan 0.000 0.400 539 G N 2.201 110.980 108.800 -0.034 0.000 2.828 539 G HA2 -0.193 3.769 3.960 0.002 0.000 0.463 539 G HA3 -0.193 3.769 3.960 0.002 0.000 0.463 539 G C -2.846 172.142 174.900 0.147 0.000 1.394 539 G CA -0.913 44.227 45.100 0.068 0.000 0.862 539 G HN 0.261 nan 8.290 nan 0.000 0.540 540 P HA 0.314 nan 4.420 nan 0.000 0.264 540 P C 0.624 177.988 177.300 0.107 0.000 1.183 540 P CA 0.968 64.165 63.100 0.161 0.000 0.763 540 P CB 0.666 32.386 31.700 0.033 0.000 0.807 541 T N -1.710 112.921 114.554 0.130 0.000 2.927 541 T HA 0.320 4.672 4.350 0.002 0.000 0.286 541 T C 1.030 175.751 174.700 0.034 0.000 1.040 541 T CA -0.669 61.478 62.100 0.080 0.000 1.010 541 T CB 1.397 70.329 68.868 0.106 0.000 1.177 541 T HN 0.336 nan 8.240 nan 0.000 0.546 542 E N -0.717 119.491 120.200 0.013 0.000 2.110 542 E HA -0.099 4.253 4.350 0.002 0.000 0.193 542 E C 1.748 178.301 176.600 -0.079 0.000 0.988 542 E CA 0.745 57.135 56.400 -0.017 0.000 0.804 542 E CB -0.080 29.625 29.700 0.007 0.000 0.745 542 E HN 0.537 nan 8.360 nan 0.000 0.458 543 L N -0.385 120.750 121.223 -0.147 0.000 2.131 543 L HA 0.057 4.398 4.340 0.002 0.000 0.206 543 L C 0.009 176.462 176.870 -0.694 0.000 1.087 543 L CA 1.294 55.861 54.840 -0.454 0.000 0.767 543 L CB 0.248 41.895 42.059 -0.687 0.000 0.917 543 L HN -0.008 nan 8.230 nan 0.000 0.441 544 F N 0.955 120.835 119.950 -0.115 0.000 2.453 544 F HA 0.411 4.939 4.527 0.002 0.000 0.358 544 F C -1.630 174.135 175.800 -0.059 0.000 1.129 544 F CA -1.941 56.011 58.000 -0.080 0.000 1.200 544 F CB 0.575 39.542 39.000 -0.056 0.000 1.431 544 F HN -0.034 nan 8.300 nan 0.000 0.503 545 P HA -0.060 nan 4.420 nan 0.000 0.242 545 P C 0.774 177.964 177.300 -0.183 0.000 1.197 545 P CA 0.298 63.358 63.100 -0.066 0.000 0.765 545 P CB -0.010 31.649 31.700 -0.068 0.000 0.936 546 c N 2.018 120.409 118.600 -0.349 0.000 2.657 546 c HA 0.108 4.680 4.570 0.002 0.000 0.420 546 c C 1.109 174.779 174.090 -0.701 0.000 1.323 546 c CA -0.292 55.694 56.329 -0.571 0.000 1.894 546 c CB -1.272 40.766 42.510 -0.787 0.000 2.681 546 c HN 0.223 nan 8.230 nan 0.000 0.613 547 N N 5.433 123.887 118.700 -0.409 0.000 2.739 547 N HA 0.136 4.877 4.740 0.002 0.000 0.266 547 N C -0.604 174.777 175.510 -0.216 0.000 1.168 547 N CA 0.247 53.153 53.050 -0.241 0.000 1.055 547 N CB -0.085 38.327 38.487 -0.124 0.000 1.393 547 N HN 0.512 nan 8.380 nan 0.000 0.514 548 F N 0.812 120.738 119.950 -0.041 0.000 2.607 548 F HA -0.080 4.449 4.527 0.002 0.000 0.374 548 F C 1.852 177.650 175.800 -0.004 0.000 1.104 548 F CA -0.183 57.797 58.000 -0.035 0.000 1.296 548 F CB 0.149 39.096 39.000 -0.087 0.000 1.085 548 F HN 0.188 nan 8.300 nan 0.000 0.584 549 S N 2.580 118.411 115.700 0.220 0.000 2.713 549 S HA 0.362 4.833 4.470 0.002 0.000 0.277 549 S C 0.996 175.678 174.600 0.136 0.000 1.168 549 S CA -0.855 57.431 58.200 0.143 0.000 0.994 549 S CB 1.238 64.515 63.200 0.129 0.000 1.054 549 S HN 0.652 nan 8.310 nan 0.000 0.555 550 K N 0.441 120.899 120.400 0.097 0.000 2.097 550 K HA -0.043 4.278 4.320 0.002 0.000 0.205 550 K C 1.720 178.371 176.600 0.086 0.000 1.050 550 K CA 1.170 57.505 56.287 0.079 0.000 0.938 550 K CB -0.337 32.203 32.500 0.066 0.000 0.718 550 K HN 0.467 nan 8.250 nan 0.000 0.442 551 N N 1.320 120.078 118.700 0.097 0.000 2.244 551 N HA -0.133 4.608 4.740 0.002 0.000 0.183 551 N C 1.183 176.761 175.510 0.113 0.000 1.016 551 N CA 1.123 54.220 53.050 0.079 0.000 0.866 551 N CB -0.153 38.371 38.487 0.062 0.000 0.980 551 N HN 0.182 nan 8.380 nan 0.000 0.430 552 D N 0.335 120.873 120.400 0.231 0.000 2.117 552 D HA -0.062 4.580 4.640 0.002 0.000 0.198 552 D C 2.055 178.450 176.300 0.159 0.000 0.982 552 D CA 0.529 54.757 54.000 0.379 0.000 0.828 552 D CB -0.063 41.018 40.800 0.469 0.000 0.967 552 D HN 0.008 nan 8.370 nan 0.000 0.464 553 V N 1.635 121.577 119.914 0.047 0.000 2.307 553 V HA -0.215 3.906 4.120 0.002 0.000 0.245 553 V C 2.424 178.482 176.094 -0.060 0.000 1.045 553 V CA 1.199 63.458 62.300 -0.068 0.000 1.024 553 V CB -0.426 31.368 31.823 -0.048 0.000 0.651 553 V HN 0.250 nan 8.190 nan 0.000 0.449 554 M N -0.120 119.496 119.600 0.025 0.000 2.086 554 M HA -0.176 4.305 4.480 0.002 0.000 0.261 554 M C 2.197 178.514 176.300 0.029 0.000 1.067 554 M CA 2.165 57.516 55.300 0.085 0.000 1.116 554 M CB -0.700 31.968 32.600 0.112 0.000 1.348 554 M HN 0.384 nan 8.290 nan 0.000 0.407 555 L N 0.097 121.318 121.223 -0.004 0.000 2.093 555 L HA -0.138 4.204 4.340 0.002 0.000 0.208 555 L C 2.589 179.398 176.870 -0.101 0.000 1.085 555 L CA 2.096 56.879 54.840 -0.094 0.000 0.755 555 L CB -0.739 41.230 42.059 -0.150 0.000 0.904 555 L HN 0.409 nan 8.230 nan 0.000 0.435 556 S N -0.832 114.868 115.700 0.000 0.000 2.368 556 S HA -0.174 4.297 4.470 0.002 0.000 0.225 556 S C 2.160 176.557 174.600 -0.337 0.000 1.030 556 S CA 1.188 59.320 58.200 -0.114 0.000 0.999 556 S CB -0.413 62.635 63.200 -0.253 0.000 0.844 556 S HN 0.634 nan 8.310 nan 0.000 0.459 557 A N 0.717 123.304 122.820 -0.388 0.000 1.902 557 A HA -0.006 4.316 4.320 0.002 0.000 0.217 557 A C 2.339 179.763 177.584 -0.266 0.000 1.181 557 A CA 1.765 53.465 52.037 -0.562 0.000 0.623 557 A CB -1.015 17.619 19.000 -0.609 0.000 0.818 557 A HN 0.451 nan 8.150 nan 0.000 0.443 558 V N -0.483 119.299 119.914 -0.220 0.000 2.295 558 V HA -0.222 3.900 4.120 0.002 0.000 0.246 558 V C 2.588 178.480 176.094 -0.336 0.000 1.049 558 V CA 1.977 64.059 62.300 -0.363 0.000 1.024 558 V CB -0.668 30.720 31.823 -0.726 0.000 0.648 558 V HN 0.375 nan 8.190 nan 0.000 0.447 559 V N -0.516 119.239 119.914 -0.264 0.000 2.295 559 V HA -0.330 3.792 4.120 0.002 0.000 0.246 559 V C 2.371 178.410 176.094 -0.092 0.000 1.049 559 V CA 2.394 64.587 62.300 -0.179 0.000 1.024 559 V CB -0.555 31.032 31.823 -0.393 0.000 0.648 559 V HN 0.461 nan 8.190 nan 0.000 0.447 560 M N -0.735 118.764 119.600 -0.169 0.000 2.213 560 M HA -0.165 4.317 4.480 0.002 0.000 0.263 560 M C 2.234 178.668 176.300 0.224 0.000 1.062 560 M CA 1.873 57.163 55.300 -0.016 0.000 1.105 560 M CB -0.695 31.811 32.600 -0.156 0.000 1.385 560 M HN 0.364 nan 8.290 nan 0.000 0.417 561 T N -0.352 114.322 114.554 0.199 0.000 2.777 561 T HA -0.143 4.208 4.350 0.002 0.000 0.266 561 T C 1.479 176.292 174.700 0.189 0.000 1.040 561 T CA 1.311 63.507 62.100 0.161 0.000 1.141 561 T CB -0.293 68.590 68.868 0.026 0.000 0.868 561 T HN 0.263 nan 8.240 nan 0.000 0.444 562 Y N -0.050 120.415 120.300 0.274 0.000 2.145 562 Y HA -0.044 4.507 4.550 0.002 0.000 0.286 562 Y C 2.389 178.501 175.900 0.354 0.000 1.145 562 Y CA 0.222 58.535 58.100 0.356 0.000 1.148 562 Y CB -0.674 38.142 38.460 0.594 0.000 0.981 562 Y HN 0.325 nan 8.280 nan 0.000 0.507 563 W N 0.509 121.932 121.300 0.205 0.000 2.355 563 W HA -0.245 4.416 4.660 0.002 0.000 0.309 563 W C 2.478 179.043 176.519 0.076 0.000 1.206 563 W CA 2.088 59.481 57.345 0.080 0.000 1.284 563 W CB -0.620 28.836 29.460 -0.006 0.000 1.145 563 W HN 0.217 nan 8.180 nan 0.000 0.502 564 T N -2.377 112.354 114.554 0.296 0.000 2.951 564 T HA -0.120 4.232 4.350 0.002 0.000 0.268 564 T C 1.396 176.162 174.700 0.109 0.000 1.073 564 T CA 1.138 63.330 62.100 0.153 0.000 1.134 564 T CB -0.513 68.428 68.868 0.123 0.000 0.884 564 T HN -0.089 nan 8.240 nan 0.000 0.479 565 N N 0.914 119.699 118.700 0.142 0.000 2.120 565 N HA 0.023 4.765 4.740 0.002 0.000 0.188 565 N C 1.313 176.858 175.510 0.059 0.000 1.024 565 N CA 0.887 53.992 53.050 0.092 0.000 0.852 565 N CB -0.712 37.853 38.487 0.130 0.000 1.003 565 N HN 0.457 nan 8.380 nan 0.000 0.424 566 F N 1.601 121.492 119.950 -0.098 0.000 2.126 566 F HA -0.126 4.402 4.527 0.002 0.000 0.299 566 F C 2.129 177.850 175.800 -0.132 0.000 1.096 566 F CA 1.445 59.321 58.000 -0.206 0.000 1.255 566 F CB -0.506 38.283 39.000 -0.351 0.000 0.997 566 F HN 0.046 nan 8.300 nan 0.000 0.479 567 A N 0.084 122.875 122.820 -0.049 0.000 1.933 567 A HA -0.204 4.117 4.320 0.002 0.000 0.218 567 A C 2.224 179.730 177.584 -0.131 0.000 1.175 567 A CA 1.914 53.879 52.037 -0.121 0.000 0.628 567 A CB -0.624 18.358 19.000 -0.030 0.000 0.814 567 A HN 0.486 nan 8.150 nan 0.000 0.444 568 K N -1.167 119.186 120.400 -0.079 0.000 2.103 568 K HA -0.055 4.266 4.320 0.002 0.000 0.204 568 K C 1.729 178.276 176.600 -0.087 0.000 1.052 568 K CA 1.696 57.946 56.287 -0.062 0.000 0.945 568 K CB -0.053 32.432 32.500 -0.025 0.000 0.722 568 K HN 0.693 nan 8.250 nan 0.000 0.443 569 T N -5.230 109.251 114.554 -0.122 0.000 3.009 569 T HA 0.255 4.606 4.350 0.002 0.000 0.267 569 T C 1.219 175.812 174.700 -0.178 0.000 0.942 569 T CA 0.300 62.332 62.100 -0.113 0.000 0.883 569 T CB 1.123 69.957 68.868 -0.056 0.000 1.192 569 T HN 0.256 nan 8.240 nan 0.000 0.524 570 G N 1.334 109.920 108.800 -0.357 0.000 2.157 570 G HA2 -0.163 3.799 3.960 0.002 0.000 0.248 570 G HA3 -0.163 3.799 3.960 0.002 0.000 0.248 570 G C -0.360 174.426 174.900 -0.189 0.000 0.979 570 G CA 0.162 44.961 45.100 -0.502 0.000 0.650 570 G HN 0.793 nan 8.290 nan 0.000 0.529 571 D N -0.330 119.991 120.400 -0.131 0.000 2.620 571 D HA 0.523 5.164 4.640 0.002 0.000 0.252 571 D C -1.492 174.720 176.300 -0.146 0.000 1.207 571 D CA -1.994 51.927 54.000 -0.131 0.000 0.884 571 D CB 1.922 42.724 40.800 0.004 0.000 1.262 571 D HN -0.019 nan 8.370 nan 0.000 0.552 572 P HA -0.038 nan 4.420 nan 0.000 0.223 572 P C 0.654 178.086 177.300 0.219 0.000 1.144 572 P CA 0.768 63.805 63.100 -0.104 0.000 0.783 572 P CB 0.344 31.738 31.700 -0.509 0.000 0.771 573 N N -1.596 117.188 118.700 0.139 0.000 2.373 573 N HA 0.029 4.770 4.740 0.002 0.000 0.181 573 N C 0.396 175.982 175.510 0.128 0.000 1.082 573 N CA 0.572 53.750 53.050 0.213 0.000 0.885 573 N CB 0.222 38.836 38.487 0.213 0.000 0.977 573 N HN 0.253 nan 8.380 nan 0.000 0.462 574 Q N 0.031 119.879 119.800 0.080 0.000 2.377 574 Q HA 0.339 4.680 4.340 0.002 0.000 0.271 574 Q C -1.971 174.048 176.000 0.032 0.000 1.077 574 Q CA -1.638 54.196 55.803 0.051 0.000 0.820 574 Q CB 2.759 31.519 28.738 0.038 0.000 1.347 574 Q HN 0.001 nan 8.270 nan 0.000 0.444 575 P HA 0.062 nan 4.420 nan 0.000 0.259 575 P C 0.131 177.443 177.300 0.020 0.000 1.233 575 P CA 0.176 63.288 63.100 0.020 0.000 0.827 575 P CB 0.820 32.525 31.700 0.008 0.000 1.154 576 V N 3.499 123.423 119.914 0.017 0.000 2.408 576 V HA 0.222 4.343 4.120 0.002 0.000 0.267 576 V C -2.127 173.977 176.094 0.017 0.000 1.047 576 V CA -1.571 60.732 62.300 0.005 0.000 0.937 576 V CB 0.442 32.254 31.823 -0.020 0.000 0.999 576 V HN 0.039 nan 8.190 nan 0.000 0.472 577 P HA 0.180 nan 4.420 nan 0.000 0.274 577 P C -0.548 176.754 177.300 0.003 0.000 1.237 577 P CA -0.498 62.616 63.100 0.023 0.000 0.793 577 P CB 0.440 32.153 31.700 0.021 0.000 0.977 578 Q N 2.269 122.067 119.800 -0.003 0.000 2.472 578 Q HA 0.192 4.534 4.340 0.002 0.000 0.227 578 Q C -0.496 175.479 176.000 -0.042 0.000 1.156 578 Q CA 0.489 56.270 55.803 -0.037 0.000 0.924 578 Q CB -0.019 28.700 28.738 -0.031 0.000 1.354 578 Q HN 0.413 nan 8.270 nan 0.000 0.525 579 D N 0.518 120.880 120.400 -0.062 0.000 2.449 579 D HA 0.367 5.008 4.640 0.002 0.000 0.250 579 D C -0.288 175.843 176.300 -0.282 0.000 1.050 579 D CA -0.449 53.487 54.000 -0.107 0.000 1.024 579 D CB 1.404 42.173 40.800 -0.051 0.000 1.218 579 D HN 0.060 nan 8.370 nan 0.000 0.566 580 T N 1.237 115.633 114.554 -0.264 0.000 2.749 580 T HA 0.411 4.762 4.350 0.002 0.000 0.287 580 T C 0.146 174.736 174.700 -0.183 0.000 0.970 580 T CA -0.524 61.355 62.100 -0.369 0.000 0.980 580 T CB 0.957 69.680 68.868 -0.242 0.000 0.924 580 T HN 0.085 nan 8.240 nan 0.000 0.456 581 K N 1.360 121.783 120.400 0.038 0.000 2.395 581 K HA 0.481 4.802 4.320 0.002 0.000 0.245 581 K C 0.232 176.878 176.600 0.076 0.000 1.017 581 K CA -1.002 55.321 56.287 0.060 0.000 0.852 581 K CB 1.183 33.805 32.500 0.204 0.000 1.311 581 K HN 0.251 nan 8.250 nan 0.000 0.452 582 F N 0.754 120.777 119.950 0.122 0.000 2.202 582 F HA -0.183 4.345 4.527 0.002 0.000 0.301 582 F C 2.135 177.983 175.800 0.079 0.000 1.082 582 F CA 0.957 59.007 58.000 0.084 0.000 1.313 582 F CB -0.387 38.643 39.000 0.050 0.000 1.024 582 F HN 0.489 nan 8.300 nan 0.000 0.495 583 I N -0.126 120.584 120.570 0.233 0.000 2.335 583 I HA -0.308 3.863 4.170 0.002 0.000 0.251 583 I C 2.162 178.265 176.117 -0.023 0.000 1.129 583 I CA 1.814 63.163 61.300 0.080 0.000 1.402 583 I CB -0.579 37.450 38.000 0.049 0.000 1.069 583 I HN 0.110 nan 8.210 nan 0.000 0.424 584 H N 0.361 119.465 119.070 0.057 0.000 2.428 584 H HA -0.052 4.506 4.556 0.002 0.000 0.296 584 H C 1.723 177.062 175.328 0.019 0.000 1.062 584 H CA 2.009 58.065 56.048 0.014 0.000 1.350 584 H CB -0.305 29.458 29.762 0.001 0.000 1.403 584 H HN 0.512 nan 8.280 nan 0.000 0.533 585 T N -3.599 111.053 114.554 0.164 0.000 9.266 585 T HA -0.254 4.098 4.350 0.002 0.000 0.342 585 T C 0.367 175.126 174.700 0.098 0.000 1.919 585 T CA 1.505 63.679 62.100 0.123 0.000 2.973 585 T CB -1.231 67.688 68.868 0.085 0.000 2.373 585 T HN 0.274 nan 8.240 nan 0.000 1.071 586 K N 1.232 121.690 120.400 0.098 0.000 2.509 586 K HA 0.650 4.971 4.320 0.002 0.000 0.266 586 K C -3.181 173.434 176.600 0.026 0.000 0.987 586 K CA -2.222 54.099 56.287 0.056 0.000 0.868 586 K CB 1.841 34.373 32.500 0.055 0.000 1.421 586 K HN 0.024 nan 8.250 nan 0.000 0.444 587 P HA 0.017 nan 4.420 nan 0.000 0.265 587 P C -0.399 176.866 177.300 -0.058 0.000 1.193 587 P CA -0.026 63.041 63.100 -0.054 0.000 0.765 587 P CB 0.335 32.011 31.700 -0.041 0.000 0.823 588 N N 3.175 121.789 118.700 -0.144 0.000 2.399 588 N HA 0.012 4.753 4.740 0.002 0.000 0.259 588 N C 0.737 176.257 175.510 0.018 0.000 1.160 588 N CA 0.163 53.146 53.050 -0.111 0.000 0.946 588 N CB 0.136 38.430 38.487 -0.321 0.000 1.156 588 N HN 0.219 nan 8.380 nan 0.000 0.489 589 R N 2.525 123.088 120.500 0.105 0.000 2.339 589 R HA -0.007 4.334 4.340 0.002 0.000 0.199 589 R C 0.246 176.500 176.300 -0.077 0.000 1.018 589 R CA 0.768 56.862 56.100 -0.009 0.000 1.036 589 R CB 0.063 30.304 30.300 -0.099 0.000 0.899 589 R HN 0.473 nan 8.270 nan 0.000 0.473 590 F N 0.394 120.320 119.950 -0.040 0.000 2.664 590 F HA 0.185 4.713 4.527 0.002 0.000 0.303 590 F C 1.600 177.403 175.800 0.005 0.000 1.092 590 F CA -0.395 57.612 58.000 0.011 0.000 1.305 590 F CB 0.102 39.132 39.000 0.051 0.000 1.054 590 F HN -0.057 nan 8.300 nan 0.000 0.565 591 E N 0.555 120.821 120.200 0.111 0.000 2.114 591 E HA -0.210 4.142 4.350 0.002 0.000 0.199 591 E C 0.955 177.593 176.600 0.065 0.000 1.008 591 E CA 1.352 57.783 56.400 0.050 0.000 0.810 591 E CB -0.033 29.664 29.700 -0.005 0.000 0.739 591 E HN 0.325 nan 8.360 nan 0.000 0.456 592 E N 0.182 120.414 120.200 0.053 0.000 2.496 592 E HA 0.107 4.459 4.350 0.002 0.000 0.200 592 E C -0.778 175.866 176.600 0.073 0.000 1.016 592 E CA -0.004 56.426 56.400 0.050 0.000 0.962 592 E CB 1.056 30.765 29.700 0.014 0.000 1.071 592 E HN -0.050 nan 8.360 nan 0.000 0.457 593 V N 1.551 121.547 119.914 0.136 0.000 2.293 593 V HA 0.450 4.571 4.120 0.002 0.000 0.275 593 V C 0.129 176.400 176.094 0.294 0.000 1.021 593 V CA -0.931 61.471 62.300 0.171 0.000 0.815 593 V CB 1.079 32.993 31.823 0.152 0.000 1.025 593 V HN 0.153 nan 8.190 nan 0.000 0.448 594 A N 5.157 128.119 122.820 0.237 0.000 2.320 594 A HA 0.458 4.779 4.320 0.002 0.000 0.287 594 A C -0.510 177.280 177.584 0.345 0.000 1.181 594 A CA -0.423 51.793 52.037 0.297 0.000 0.831 594 A CB 0.314 19.444 19.000 0.216 0.000 1.102 594 A HN 0.852 nan 8.150 nan 0.000 0.513 595 W N 4.800 126.198 121.300 0.164 0.000 2.507 595 W HA 0.312 4.973 4.660 0.002 0.000 0.334 595 W C -0.431 176.229 176.519 0.235 0.000 1.165 595 W CA -0.439 56.968 57.345 0.103 0.000 1.460 595 W CB -0.174 29.220 29.460 -0.110 0.000 1.404 595 W HN 0.662 nan 8.180 nan 0.000 0.435 596 T N 6.349 121.232 114.554 0.548 0.000 2.918 596 T HA 0.224 4.575 4.350 0.002 0.000 0.302 596 T C 0.670 175.568 174.700 0.331 0.000 1.045 596 T CA -0.366 61.953 62.100 0.365 0.000 1.114 596 T CB 0.850 69.847 68.868 0.215 0.000 0.965 596 T HN 0.200 nan 8.240 nan 0.000 0.540 597 R N 0.782 121.332 120.500 0.084 0.000 2.679 597 R HA 0.128 4.469 4.340 0.002 0.000 0.268 597 R C -0.428 175.844 176.300 -0.046 0.000 1.044 597 R CA -0.242 55.685 56.100 -0.288 0.000 1.105 597 R CB 0.259 30.379 30.300 -0.300 0.000 0.989 597 R HN 0.623 nan 8.270 nan 0.000 0.447 598 Y N 1.491 121.680 120.300 -0.186 0.000 2.299 598 Y HA 0.212 4.763 4.550 0.002 0.000 0.326 598 Y C -0.330 175.549 175.900 -0.034 0.000 1.164 598 Y CA -0.046 58.043 58.100 -0.019 0.000 1.234 598 Y CB 1.019 39.526 38.460 0.079 0.000 1.219 598 Y HN 0.646 nan 8.280 nan 0.000 0.497 599 S N 3.983 119.463 115.700 -0.367 0.000 2.564 599 S HA 0.202 4.674 4.470 0.002 0.000 0.274 599 S C 0.187 174.545 174.600 -0.404 0.000 1.124 599 S CA -0.920 57.160 58.200 -0.200 0.000 0.869 599 S CB 1.872 64.998 63.200 -0.124 0.000 1.105 599 S HN 0.884 nan 8.310 nan 0.000 0.472 600 Q N 0.878 120.607 119.800 -0.119 0.000 2.291 600 Q HA -0.103 4.238 4.340 0.002 0.000 0.205 600 Q C 1.808 177.762 176.000 -0.078 0.000 0.970 600 Q CA 1.400 57.163 55.803 -0.066 0.000 0.876 600 Q CB -0.077 28.685 28.738 0.040 0.000 0.935 600 Q HN 0.790 nan 8.270 nan 0.000 0.455 601 K N -0.074 120.278 120.400 -0.081 0.000 1.991 601 K HA -0.135 4.186 4.320 0.002 0.000 0.207 601 K C 0.990 177.590 176.600 0.000 0.000 1.045 601 K CA 1.713 57.984 56.287 -0.026 0.000 0.937 601 K CB 0.167 32.650 32.500 -0.028 0.000 0.720 601 K HN 0.208 nan 8.250 nan 0.000 0.438 602 D N 0.285 120.609 120.400 -0.126 0.000 2.355 602 D HA -0.039 4.602 4.640 0.002 0.000 0.206 602 D C -0.133 175.857 176.300 -0.516 0.000 1.010 602 D CA 0.229 54.106 54.000 -0.205 0.000 0.875 602 D CB 0.343 41.056 40.800 -0.146 0.000 0.966 602 D HN 0.258 nan 8.370 nan 0.000 0.512 603 Q N 0.688 120.135 119.800 -0.587 0.000 2.423 603 Q HA -0.182 4.159 4.340 0.002 0.000 0.332 603 Q C -0.435 175.340 176.000 -0.374 0.000 1.355 603 Q CA 0.140 55.435 55.803 -0.846 0.000 0.947 603 Q CB -1.687 26.745 28.738 -0.509 0.000 1.189 603 Q HN 0.412 nan 8.270 nan 0.000 0.418 604 L N 1.445 122.541 121.223 -0.211 0.000 2.416 604 L HA 0.365 4.707 4.340 0.002 0.000 0.272 604 L C 0.241 177.338 176.870 0.378 0.000 1.161 604 L CA -0.262 54.610 54.840 0.052 0.000 0.845 604 L CB 0.050 42.129 42.059 0.033 0.000 1.119 604 L HN 0.227 nan 8.230 nan 0.000 0.464 605 Y N 1.837 122.273 120.300 0.228 0.000 2.588 605 Y HA 0.652 5.203 4.550 0.002 0.000 0.343 605 Y C -1.201 174.786 175.900 0.144 0.000 1.065 605 Y CA -1.876 56.440 58.100 0.361 0.000 1.038 605 Y CB 1.223 39.940 38.460 0.429 0.000 1.297 605 Y HN 0.312 nan 8.280 nan 0.000 0.467 606 L N 3.194 124.395 121.223 -0.036 0.000 2.265 606 L HA 0.377 4.718 4.340 0.002 0.000 0.288 606 L C -0.670 176.112 176.870 -0.146 0.000 1.058 606 L CA -0.255 54.325 54.840 -0.434 0.000 0.809 606 L CB 0.103 41.359 42.059 -1.339 0.000 1.179 606 L HN 0.879 nan 8.230 nan 0.000 0.429 607 H N 5.444 124.361 119.070 -0.255 0.000 2.911 607 H HA 0.387 4.944 4.556 0.002 0.000 0.273 607 H C -0.568 174.708 175.328 -0.088 0.000 1.157 607 H CA -0.209 55.766 56.048 -0.122 0.000 1.402 607 H CB 0.173 29.801 29.762 -0.224 0.000 1.463 607 H HN 0.646 nan 8.280 nan 0.000 0.475 608 I N 6.238 126.670 120.570 -0.230 0.000 2.308 608 I HA 0.381 4.552 4.170 0.002 0.000 0.293 608 I C 0.875 176.805 176.117 -0.312 0.000 1.078 608 I CA 0.288 61.504 61.300 -0.140 0.000 1.292 608 I CB 0.522 38.386 38.000 -0.225 0.000 1.423 608 I HN 0.790 nan 8.210 nan 0.000 0.493 609 G N 4.735 113.487 108.800 -0.080 0.000 2.554 609 G HA2 0.340 4.301 3.960 0.002 0.000 0.306 609 G HA3 0.340 4.301 3.960 0.002 0.000 0.306 609 G C 0.007 174.860 174.900 -0.077 0.000 1.320 609 G CA -0.729 44.319 45.100 -0.087 0.000 0.800 609 G HN 0.384 nan 8.290 nan 0.000 0.481 610 L N -0.549 120.626 121.223 -0.080 0.000 2.465 610 L HA 0.198 4.540 4.340 0.002 0.000 0.224 610 L C 0.999 177.806 176.870 -0.105 0.000 1.145 610 L CA 0.934 55.713 54.840 -0.101 0.000 0.834 610 L CB -0.139 41.885 42.059 -0.059 0.000 0.944 610 L HN 0.243 nan 8.230 nan 0.000 0.451 611 K N 0.981 121.334 120.400 -0.079 0.000 2.877 611 K HA 0.269 4.590 4.320 0.002 0.000 0.176 611 K C -2.382 174.121 176.600 -0.162 0.000 1.075 611 K CA -1.444 54.770 56.287 -0.122 0.000 0.939 611 K CB 0.976 33.430 32.500 -0.076 0.000 1.237 611 K HN -0.069 nan 8.250 nan 0.000 0.607 612 P HA 0.126 nan 4.420 nan 0.000 0.275 612 P C -0.757 176.353 177.300 -0.317 0.000 1.228 612 P CA -0.148 62.700 63.100 -0.420 0.000 0.786 612 P CB 0.906 31.839 31.700 -1.278 0.000 0.927 613 R N -0.497 119.874 120.500 -0.216 0.000 2.825 613 R HA 0.450 4.791 4.340 0.002 0.000 0.274 613 R C -1.723 174.460 176.300 -0.194 0.000 1.026 613 R CA -1.081 54.908 56.100 -0.186 0.000 0.867 613 R CB -0.046 30.140 30.300 -0.190 0.000 1.268 613 R HN 0.068 nan 8.270 nan 0.000 0.491 614 V N 2.132 121.945 119.914 -0.169 0.000 2.461 614 V HA 0.352 4.473 4.120 0.002 0.000 0.275 614 V C 0.049 175.973 176.094 -0.284 0.000 1.047 614 V CA -0.033 62.141 62.300 -0.210 0.000 0.955 614 V CB 1.106 32.888 31.823 -0.069 0.000 0.988 614 V HN 0.615 nan 8.190 nan 0.000 0.471 615 K N 3.610 123.682 120.400 -0.546 0.000 2.279 615 K HA 0.718 5.039 4.320 0.002 0.000 0.238 615 K C -0.725 175.691 176.600 -0.307 0.000 1.084 615 K CA -0.935 55.072 56.287 -0.466 0.000 0.885 615 K CB 2.092 34.271 32.500 -0.535 0.000 1.319 615 K HN 0.837 nan 8.250 nan 0.000 0.494 616 E N 0.131 120.348 120.200 0.027 0.000 2.343 616 E HA 0.289 4.640 4.350 0.002 0.000 0.270 616 E C -1.052 175.695 176.600 0.245 0.000 0.895 616 E CA -0.876 55.557 56.400 0.056 0.000 0.767 616 E CB 1.259 30.870 29.700 -0.148 0.000 1.248 616 E HN 0.556 nan 8.360 nan 0.000 0.440 617 H N 0.412 119.629 119.070 0.244 0.000 2.591 617 H HA -0.236 4.321 4.556 0.002 0.000 0.325 617 H C -0.939 174.457 175.328 0.112 0.000 1.096 617 H CA 0.656 56.776 56.048 0.120 0.000 1.108 617 H CB -1.967 27.831 29.762 0.060 0.000 1.590 617 H HN 0.560 nan 8.280 nan 0.000 0.399 618 Y N 2.814 123.042 120.300 -0.121 0.000 2.802 618 Y HA -0.077 4.475 4.550 0.002 0.000 0.333 618 Y C 1.190 177.058 175.900 -0.053 0.000 1.244 618 Y CA 0.634 58.545 58.100 -0.314 0.000 1.558 618 Y CB 0.224 38.220 38.460 -0.774 0.000 1.233 618 Y HN 0.502 nan 8.280 nan 0.000 0.547 619 R N 3.189 123.400 120.500 -0.482 0.000 3.301 619 R HA -0.306 4.036 4.340 0.002 0.000 0.249 619 R C 1.342 177.574 176.300 -0.112 0.000 0.964 619 R CA 0.353 56.251 56.100 -0.337 0.000 0.653 619 R CB -1.587 28.410 30.300 -0.505 0.000 1.043 619 R HN 0.813 nan 8.270 nan 0.000 0.454 620 A N 0.767 123.567 122.820 -0.033 0.000 1.917 620 A HA -0.279 4.042 4.320 0.002 0.000 0.219 620 A C 1.863 179.435 177.584 -0.020 0.000 1.182 620 A CA 1.810 53.850 52.037 0.005 0.000 0.633 620 A CB -0.220 18.789 19.000 0.015 0.000 0.819 620 A HN 0.522 nan 8.150 nan 0.000 0.448 621 N N -0.069 118.606 118.700 -0.042 0.000 2.058 621 N HA -0.125 4.617 4.740 0.002 0.000 0.191 621 N C 1.543 177.014 175.510 -0.065 0.000 1.037 621 N CA 1.436 54.450 53.050 -0.060 0.000 0.848 621 N CB -0.298 38.144 38.487 -0.075 0.000 1.021 621 N HN 0.356 nan 8.380 nan 0.000 0.422 622 K N 0.957 121.327 120.400 -0.050 0.000 2.155 622 K HA 0.051 4.372 4.320 0.002 0.000 0.203 622 K C 2.161 178.853 176.600 0.153 0.000 1.052 622 K CA 0.287 56.577 56.287 0.004 0.000 0.948 622 K CB -0.627 31.932 32.500 0.099 0.000 0.728 622 K HN 0.037 nan 8.250 nan 0.000 0.448 623 V N 2.512 122.509 119.914 0.139 0.000 2.358 623 V HA -0.205 3.917 4.120 0.002 0.000 0.246 623 V C 1.929 178.109 176.094 0.143 0.000 1.047 623 V CA 1.543 63.954 62.300 0.185 0.000 1.035 623 V CB -0.425 31.468 31.823 0.117 0.000 0.658 623 V HN 0.341 nan 8.190 nan 0.000 0.452 624 N N -0.044 118.691 118.700 0.059 0.000 2.396 624 N HA -0.088 4.653 4.740 0.002 0.000 0.180 624 N C 1.725 177.234 175.510 -0.002 0.000 1.028 624 N CA 1.041 54.109 53.050 0.030 0.000 0.893 624 N CB -0.082 38.401 38.487 -0.006 0.000 0.967 624 N HN 0.408 nan 8.380 nan 0.000 0.440 625 L N -0.044 121.138 121.223 -0.067 0.000 1.994 625 L HA -0.051 4.290 4.340 0.002 0.000 0.208 625 L C 1.842 178.601 176.870 -0.186 0.000 1.071 625 L CA 1.637 56.354 54.840 -0.205 0.000 0.745 625 L CB -0.807 41.011 42.059 -0.402 0.000 0.892 625 L HN 0.114 nan 8.230 nan 0.000 0.431 626 W N -0.668 120.672 121.300 0.066 0.000 2.418 626 W HA -0.029 4.632 4.660 0.002 0.000 0.292 626 W C 2.303 178.842 176.519 0.034 0.000 1.213 626 W CA 0.595 57.975 57.345 0.059 0.000 1.283 626 W CB -0.129 29.353 29.460 0.036 0.000 1.119 626 W HN 0.088 nan 8.180 nan 0.000 0.542 627 L N -0.449 120.916 121.223 0.237 0.000 2.375 627 L HA 0.018 4.359 4.340 0.002 0.000 0.215 627 L C 1.951 178.888 176.870 0.111 0.000 1.108 627 L CA 0.992 55.923 54.840 0.152 0.000 0.830 627 L CB -0.316 41.814 42.059 0.118 0.000 0.959 627 L HN 0.034 nan 8.230 nan 0.000 0.457 628 E N -0.656 119.593 120.200 0.081 0.000 2.419 628 E HA -0.027 4.324 4.350 0.002 0.000 0.197 628 E C 1.789 178.420 176.600 0.051 0.000 0.920 628 E CA 0.089 56.522 56.400 0.055 0.000 1.085 628 E CB -0.048 29.664 29.700 0.020 0.000 1.084 628 E HN 0.086 nan 8.360 nan 0.000 0.490 629 L N 1.917 123.147 121.223 0.011 0.000 2.027 629 L HA -0.085 4.257 4.340 0.002 0.000 0.206 629 L C 2.278 179.175 176.870 0.046 0.000 1.074 629 L CA 1.329 56.173 54.840 0.005 0.000 0.745 629 L CB -0.376 41.651 42.059 -0.055 0.000 0.898 629 L HN -0.076 nan 8.230 nan 0.000 0.433 630 V N 0.594 120.507 119.914 -0.001 0.000 2.282 630 V HA -0.227 3.895 4.120 0.002 0.000 0.249 630 V C -0.083 176.063 176.094 0.087 0.000 1.057 630 V CA 2.386 64.678 62.300 -0.013 0.000 1.032 630 V CB -1.721 30.098 31.823 -0.006 0.000 0.645 630 V HN 0.358 nan 8.190 nan 0.000 0.447 631 P HA -0.184 nan 4.420 nan 0.000 0.216 631 P C 1.545 178.944 177.300 0.164 0.000 1.150 631 P CA 1.685 64.902 63.100 0.195 0.000 0.837 631 P CB -0.053 31.748 31.700 0.169 0.000 0.786 632 H N -0.434 118.673 119.070 0.061 0.000 2.321 632 H HA -0.053 4.504 4.556 0.002 0.000 0.300 632 H C 1.761 177.116 175.328 0.045 0.000 1.087 632 H CA 1.507 57.579 56.048 0.040 0.000 1.319 632 H CB -0.892 28.879 29.762 0.016 0.000 1.379 632 H HN -0.039 nan 8.280 nan 0.000 0.501 633 L N -0.738 120.536 121.223 0.084 0.000 2.093 633 L HA -0.180 4.161 4.340 0.002 0.000 0.208 633 L C 2.528 179.434 176.870 0.060 0.000 1.085 633 L CA 1.584 56.444 54.840 0.033 0.000 0.755 633 L CB -0.728 41.353 42.059 0.036 0.000 0.904 633 L HN 0.514 nan 8.230 nan 0.000 0.435 634 H N 0.587 119.619 119.070 -0.063 0.000 2.387 634 H HA -0.133 4.425 4.556 0.002 0.000 0.299 634 H C 1.603 176.912 175.328 -0.033 0.000 1.090 634 H CA 1.131 57.120 56.048 -0.097 0.000 1.332 634 H CB 0.387 30.109 29.762 -0.066 0.000 1.386 634 H HN 0.359 nan 8.280 nan 0.000 0.516 635 N N 0.772 119.451 118.700 -0.035 0.000 2.515 635 N HA -0.062 4.679 4.740 0.002 0.000 0.185 635 N C 1.732 177.198 175.510 -0.073 0.000 1.109 635 N CA 0.235 53.224 53.050 -0.102 0.000 0.903 635 N CB 0.156 38.579 38.487 -0.108 0.000 0.969 635 N HN 0.458 nan 8.380 nan 0.000 0.450 636 L N -0.372 120.822 121.223 -0.048 0.000 2.291 636 L HA 0.005 4.347 4.340 0.002 0.000 0.214 636 L C 0.367 177.247 176.870 0.016 0.000 1.120 636 L CA 0.771 55.588 54.840 -0.039 0.000 0.799 636 L CB -0.090 41.950 42.059 -0.032 0.000 0.925 636 L HN 0.087 nan 8.230 nan 0.000 0.446 637 N N -1.179 117.573 118.700 0.087 0.000 2.405 637 N HA 0.258 4.999 4.740 0.002 0.000 0.285 637 N C -1.207 174.369 175.510 0.110 0.000 1.262 637 N CA -0.598 52.483 53.050 0.052 0.000 0.773 637 N CB 1.861 40.317 38.487 -0.051 0.000 1.490 637 N HN -0.153 nan 8.380 nan 0.000 0.486 638 D N 0.517 120.928 120.400 0.018 0.000 2.210 638 D HA 0.283 4.924 4.640 0.002 0.000 0.249 638 D C -0.354 175.959 176.300 0.021 0.000 1.078 638 D CA 0.312 54.349 54.000 0.061 0.000 0.875 638 D CB 1.114 41.935 40.800 0.035 0.000 1.175 638 D HN 0.322 nan 8.370 nan 0.000 0.440 639 H N 1.020 120.103 119.070 0.022 0.000 2.747 639 H HA 0.326 4.883 4.556 0.002 0.000 0.371 639 H C -0.263 175.104 175.328 0.065 0.000 1.161 639 H CA -0.683 55.377 56.048 0.019 0.000 1.167 639 H CB 2.542 32.334 29.762 0.051 0.000 1.732 639 H HN 0.564 nan 8.280 nan 0.000 0.544 640 H N -0.096 119.024 119.070 0.083 0.000 2.961 640 H HA 0.350 4.908 4.556 0.002 0.000 0.371 640 H C -1.223 174.062 175.328 -0.073 0.000 1.190 640 H CA -0.760 55.308 56.048 0.033 0.000 1.138 640 H CB 1.473 31.211 29.762 -0.040 0.000 1.816 640 H HN 0.616 nan 8.280 nan 0.000 0.551 641 H N 0.123 119.202 119.070 0.015 0.000 2.630 641 H HA 0.485 5.042 4.556 0.002 0.000 0.343 641 H C 0.087 175.316 175.328 -0.165 0.000 1.232 641 H CA -0.277 55.759 56.048 -0.019 0.000 1.294 641 H CB 1.098 30.847 29.762 -0.020 0.000 1.746 641 H HN 0.542 nan 8.280 nan 0.000 0.593 642 H N 0.000 119.263 119.070 0.321 0.000 2.539 642 H HA 0.000 4.557 4.556 0.002 0.000 0.296 642 H CA 0.000 56.160 56.048 0.187 0.000 1.023 642 H CB 0.000 29.840 29.762 0.130 0.000 1.292 642 H HN 0.000 nan 8.280 nan 0.000 0.496