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_B 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 0.000 176.319 176.300 0.032 0.000 2.045 52 D CA 0.000 54.006 54.000 0.010 0.000 0.868 52 D CB 0.000 40.809 40.800 0.016 0.000 0.688 53 P HA 0.292 nan 4.420 nan 0.000 0.268 53 P C -0.644 176.761 177.300 0.175 0.000 1.282 53 P CA 0.017 63.166 63.100 0.082 0.000 0.880 53 P CB 0.311 32.002 31.700 -0.015 0.000 0.971 54 L N 3.212 124.540 121.223 0.174 0.000 2.329 54 L HA 0.650 4.990 4.340 -0.000 0.000 0.279 54 L C -0.284 176.660 176.870 0.123 0.000 1.014 54 L CA -1.064 53.883 54.840 0.177 0.000 0.814 54 L CB 2.184 44.303 42.059 0.099 0.000 1.257 54 L HN 0.015 nan 8.230 nan 0.000 0.424 55 V N 1.030 120.986 119.914 0.070 0.000 2.760 55 V HA 0.388 4.508 4.120 -0.000 0.000 0.309 55 V C -0.307 175.673 176.094 -0.190 0.000 1.077 55 V CA -0.492 61.688 62.300 -0.199 0.000 0.910 55 V CB 2.449 33.853 31.823 -0.698 0.000 1.008 55 V HN 0.746 nan 8.190 nan 0.000 0.424 56 T N 3.473 117.858 114.554 -0.282 0.000 2.743 56 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 56 T C 0.289 174.608 174.700 -0.635 0.000 0.972 56 T CA -0.276 61.627 62.100 -0.328 0.000 0.967 56 T CB 1.044 69.724 68.868 -0.314 0.000 0.926 56 T HN 0.958 nan 8.240 nan 0.000 0.459 57 T N 0.736 115.030 114.554 -0.433 0.000 2.910 57 T HA 0.344 4.694 4.350 -0.000 0.000 0.279 57 T C 1.272 175.654 174.700 -0.530 0.000 0.989 57 T CA -0.923 60.909 62.100 -0.445 0.000 0.968 57 T CB 0.780 69.767 68.868 0.198 0.000 1.135 57 T HN 0.228 nan 8.240 nan 0.000 0.562 58 N N -0.395 118.076 118.700 -0.382 0.000 2.443 58 N HA 0.029 4.769 4.740 -0.000 0.000 0.184 58 N C 0.668 175.725 175.510 -0.755 0.000 1.037 58 N CA 0.817 53.542 53.050 -0.541 0.000 0.896 58 N CB -0.438 37.697 38.487 -0.587 0.000 0.959 58 N HN 0.601 nan 8.380 nan 0.000 0.442 59 F N -0.591 119.178 119.950 -0.302 0.000 2.704 59 F HA 0.400 4.927 4.527 -0.000 0.000 0.304 59 F C 1.460 176.546 175.800 -1.190 0.000 1.094 59 F CA 0.050 57.715 58.000 -0.558 0.000 1.275 59 F CB 0.593 39.359 39.000 -0.391 0.000 1.073 59 F HN -0.090 nan 8.300 nan 0.000 0.586 60 G N 0.214 108.560 108.800 -0.756 0.000 2.369 60 G HA2 0.073 4.033 3.960 -0.000 0.000 0.307 60 G HA3 0.073 4.033 3.960 -0.000 0.000 0.307 60 G C -1.428 173.414 174.900 -0.096 0.000 1.327 60 G CA -1.352 43.278 45.100 -0.782 0.000 0.963 60 G HN -0.076 nan 8.290 nan 0.000 0.590 61 K N -0.430 120.084 120.400 0.190 0.000 2.218 61 K HA 0.646 4.966 4.320 -0.000 0.000 0.276 61 K C -0.304 176.613 176.600 0.528 0.000 1.022 61 K CA -0.289 56.166 56.287 0.279 0.000 0.946 61 K CB 2.014 34.619 32.500 0.175 0.000 1.000 61 K HN 0.496 nan 8.250 nan 0.000 0.468 62 I N 1.514 122.315 120.570 0.385 0.000 2.647 62 I HA 0.292 4.462 4.170 -0.000 0.000 0.295 62 I C -1.073 175.268 176.117 0.375 0.000 1.078 62 I CA -1.009 60.531 61.300 0.401 0.000 1.048 62 I CB 1.772 40.081 38.000 0.516 0.000 1.239 62 I HN 0.564 nan 8.210 nan 0.000 0.421 63 R N 5.420 126.090 120.500 0.282 0.000 2.338 63 R HA 0.670 5.009 4.340 -0.000 0.000 0.317 63 R C -0.412 175.954 176.300 0.109 0.000 0.968 63 R CA -0.343 55.877 56.100 0.201 0.000 0.849 63 R CB 1.546 31.896 30.300 0.084 0.000 1.128 63 R HN 0.821 nan 8.270 nan 0.000 0.448 64 G N 3.205 111.924 108.800 -0.135 0.000 2.671 64 G HA2 0.514 4.473 3.960 -0.000 0.000 0.275 64 G HA3 0.514 4.473 3.960 -0.000 0.000 0.275 64 G C -1.098 173.558 174.900 -0.406 0.000 1.368 64 G CA -0.780 43.899 45.100 -0.702 0.000 1.044 64 G HN 0.616 nan 8.290 nan 0.000 0.543 65 I N -0.601 119.710 120.570 -0.431 0.000 2.607 65 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 65 I C -0.457 175.539 176.117 -0.201 0.000 1.129 65 I CA -0.897 60.257 61.300 -0.244 0.000 1.042 65 I CB 2.045 39.928 38.000 -0.195 0.000 1.242 65 I HN 0.441 nan 8.210 nan 0.000 0.421 66 K N 6.690 127.015 120.400 -0.124 0.000 2.270 66 K HA 0.339 4.659 4.320 -0.000 0.000 0.276 66 K C -1.119 175.450 176.600 -0.051 0.000 1.023 66 K CA -0.330 55.914 56.287 -0.071 0.000 0.955 66 K CB 0.701 33.177 32.500 -0.040 0.000 0.975 66 K HN 0.395 nan 8.250 nan 0.000 0.471 67 K N 3.274 123.662 120.400 -0.020 0.000 2.507 67 K HA 0.247 4.567 4.320 -0.000 0.000 0.251 67 K C -0.967 175.641 176.600 0.013 0.000 0.943 67 K CA -0.752 55.532 56.287 -0.005 0.000 0.794 67 K CB 1.895 34.401 32.500 0.011 0.000 1.188 67 K HN 0.619 nan 8.250 nan 0.000 0.428 68 E N 2.047 122.250 120.200 0.005 0.000 2.313 68 E HA 0.300 4.650 4.350 -0.000 0.000 0.272 68 E C -0.139 176.467 176.600 0.010 0.000 1.038 68 E CA -0.893 55.512 56.400 0.008 0.000 0.863 68 E CB 1.163 30.863 29.700 0.000 0.000 1.060 68 E HN 0.222 nan 8.360 nan 0.000 0.402 69 L N 2.031 123.260 121.223 0.010 0.000 2.344 69 L HA 0.206 4.546 4.340 -0.000 0.000 0.272 69 L C 0.787 177.655 176.870 -0.004 0.000 1.035 69 L CA -0.435 54.407 54.840 0.004 0.000 0.807 69 L CB 0.445 42.507 42.059 0.005 0.000 1.237 69 L HN 0.346 nan 8.230 nan 0.000 0.442 70 N N 2.577 121.271 118.700 -0.010 0.000 3.210 70 N HA 0.052 4.791 4.740 -0.000 0.000 0.314 70 N C -1.008 174.492 175.510 -0.017 0.000 1.291 70 N CA 0.265 53.308 53.050 -0.012 0.000 1.202 70 N CB -0.394 38.086 38.487 -0.011 0.000 1.475 70 N HN 0.530 nan 8.380 nan 0.000 0.554 71 N N 0.543 119.235 118.700 -0.013 0.000 2.600 71 N HA 0.018 4.758 4.740 -0.000 0.000 0.272 71 N C -0.153 175.353 175.510 -0.006 0.000 1.095 71 N CA -0.181 52.861 53.050 -0.013 0.000 0.993 71 N CB 1.055 39.530 38.487 -0.020 0.000 1.603 71 N HN 0.212 nan 8.380 nan 0.000 0.526 72 E N 2.382 122.577 120.200 -0.008 0.000 2.265 72 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 72 E C 1.210 177.807 176.600 -0.005 0.000 0.996 72 E CA 1.021 57.415 56.400 -0.011 0.000 0.832 72 E CB 0.496 30.183 29.700 -0.022 0.000 0.756 72 E HN 0.633 nan 8.360 nan 0.000 0.491 73 I N 0.673 121.246 120.570 0.006 0.000 2.585 73 I HA -0.060 4.110 4.170 -0.000 0.000 0.254 73 I C 0.912 177.046 176.117 0.029 0.000 1.129 73 I CA 0.106 61.418 61.300 0.021 0.000 1.455 73 I CB 0.182 38.210 38.000 0.047 0.000 1.111 73 I HN -0.033 nan 8.210 nan 0.000 0.433 74 L N 1.697 122.938 121.223 0.030 0.000 2.410 74 L HA 0.207 4.547 4.340 -0.000 0.000 0.273 74 L C 0.849 177.736 176.870 0.028 0.000 1.152 74 L CA -0.343 54.519 54.840 0.038 0.000 0.855 74 L CB 0.198 42.281 42.059 0.039 0.000 1.129 74 L HN 0.087 nan 8.230 nan 0.000 0.463 75 G N 3.400 112.219 108.800 0.032 0.000 2.572 75 G HA2 0.422 4.382 3.960 -0.000 0.000 0.261 75 G HA3 0.422 4.382 3.960 -0.000 0.000 0.261 75 G C -2.418 172.504 174.900 0.037 0.000 1.197 75 G CA -0.901 44.217 45.100 0.030 0.000 0.870 75 G HN 0.395 nan 8.290 nan 0.000 0.548 76 P HA 0.299 nan 4.420 nan 0.000 0.274 76 P C -0.169 177.168 177.300 0.061 0.000 1.256 76 P CA -0.129 62.995 63.100 0.040 0.000 0.795 76 P CB 1.342 33.058 31.700 0.027 0.000 1.038 77 V N -2.449 117.508 119.914 0.071 0.000 3.102 77 V HA 0.587 4.707 4.120 -0.000 0.000 0.312 77 V C -0.571 175.568 176.094 0.074 0.000 1.135 77 V CA -1.070 61.294 62.300 0.106 0.000 1.022 77 V CB 2.093 34.015 31.823 0.165 0.000 1.056 77 V HN 0.228 nan 8.190 nan 0.000 0.436 78 I N 2.290 122.913 120.570 0.089 0.000 2.354 78 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 78 I C -0.071 176.002 176.117 -0.073 0.000 0.989 78 I CA -0.219 61.068 61.300 -0.021 0.000 1.188 78 I CB 1.227 39.251 38.000 0.040 0.000 1.342 78 I HN 0.855 nan 8.210 nan 0.000 0.457 79 Q N 5.535 125.178 119.800 -0.261 0.000 2.282 79 Q HA 0.548 4.888 4.340 -0.000 0.000 0.260 79 Q C -1.532 174.165 176.000 -0.505 0.000 0.964 79 Q CA -0.491 55.120 55.803 -0.321 0.000 0.880 79 Q CB 2.328 30.888 28.738 -0.295 0.000 1.286 79 Q HN 0.359 nan 8.270 nan 0.000 0.445 80 F N 2.684 122.540 119.950 -0.156 0.000 2.359 80 F HA 0.373 4.900 4.527 -0.000 0.000 0.369 80 F C -0.529 175.193 175.800 -0.131 0.000 1.084 80 F CA -0.563 57.408 58.000 -0.049 0.000 1.096 80 F CB 0.706 39.770 39.000 0.107 0.000 1.335 80 F HN 0.224 nan 8.300 nan 0.000 0.457 81 L N 2.306 123.494 121.223 -0.058 0.000 2.325 81 L HA 0.675 5.015 4.340 -0.000 0.000 0.279 81 L C 0.961 177.837 176.870 0.010 0.000 1.054 81 L CA -0.939 53.852 54.840 -0.082 0.000 0.804 81 L CB 1.458 43.307 42.059 -0.351 0.000 1.200 81 L HN 0.833 nan 8.230 nan 0.000 0.436 82 G N 2.409 111.272 108.800 0.105 0.000 2.272 82 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.280 82 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.280 82 G C -0.268 174.735 174.900 0.172 0.000 1.067 82 G CA -0.283 44.857 45.100 0.067 0.000 0.902 82 G HN 0.355 nan 8.290 nan 0.000 0.500 83 V N 2.283 122.309 119.914 0.187 0.000 2.408 83 V HA 0.377 4.496 4.120 -0.000 0.000 0.267 83 V C -1.048 175.068 176.094 0.037 0.000 1.047 83 V CA -1.327 61.039 62.300 0.110 0.000 0.937 83 V CB 1.342 33.158 31.823 -0.012 0.000 0.999 83 V HN 0.366 nan 8.190 nan 0.000 0.472 84 P HA 0.100 nan 4.420 nan 0.000 0.276 84 P C -0.655 176.349 177.300 -0.494 0.000 1.243 84 P CA 0.084 62.927 63.100 -0.428 0.000 0.768 84 P CB 0.453 31.979 31.700 -0.290 0.000 0.856 85 Y N 2.193 122.110 120.300 -0.639 0.000 2.481 85 Y HA 0.727 5.277 4.550 -0.000 0.000 0.247 85 Y C 0.016 175.707 175.900 -0.350 0.000 1.151 85 Y CA -0.878 56.784 58.100 -0.729 0.000 1.238 85 Y CB 0.162 38.185 38.460 -0.728 0.000 1.179 85 Y HN 0.474 nan 8.280 nan 0.000 0.524 86 A N 0.693 123.124 122.820 -0.649 0.000 2.599 86 A HA 0.845 5.165 4.320 -0.000 0.000 0.290 86 A C -1.017 176.306 177.584 -0.434 0.000 1.101 86 A CA -0.731 51.042 52.037 -0.440 0.000 0.674 86 A CB 0.300 19.021 19.000 -0.465 0.000 1.277 86 A HN 0.622 nan 8.150 nan 0.000 0.419 87 A N 0.654 123.293 122.820 -0.301 0.000 2.351 87 A HA 0.692 5.012 4.320 -0.000 0.000 0.257 87 A C -2.518 174.889 177.584 -0.294 0.000 1.087 87 A CA -1.309 50.569 52.037 -0.266 0.000 0.798 87 A CB -0.657 18.201 19.000 -0.236 0.000 1.033 87 A HN 0.480 nan 8.150 nan 0.000 0.488 88 P HA 0.122 nan 4.420 nan 0.000 0.263 88 P C -2.283 174.915 177.300 -0.171 0.000 1.195 88 P CA -0.575 62.408 63.100 -0.195 0.000 0.762 88 P CB 0.198 31.832 31.700 -0.109 0.000 0.799 89 P HA 0.034 nan 4.420 nan 0.000 0.218 89 P C -0.465 176.763 177.300 -0.120 0.000 1.793 89 P CA 0.039 63.056 63.100 -0.137 0.000 0.941 89 P CB -0.267 31.326 31.700 -0.179 0.000 1.919 90 T N -3.926 110.596 114.554 -0.052 0.000 2.949 90 T HA 0.646 4.996 4.350 -0.000 0.000 0.287 90 T C 0.823 175.508 174.700 -0.024 0.000 1.034 90 T CA 0.151 62.217 62.100 -0.058 0.000 1.018 90 T CB 1.673 70.519 68.868 -0.036 0.000 1.135 90 T HN 0.301 nan 8.240 nan 0.000 0.532 91 G N 1.897 110.660 108.800 -0.061 0.000 2.591 91 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.298 91 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.298 91 G C 0.784 175.607 174.900 -0.128 0.000 1.195 91 G CA 0.767 45.824 45.100 -0.072 0.000 0.989 91 G HN 1.315 nan 8.290 nan 0.000 0.551 92 E N 0.219 120.303 120.200 -0.193 0.000 2.472 92 E HA -0.069 4.281 4.350 -0.000 0.000 0.200 92 E C 1.509 177.904 176.600 -0.341 0.000 1.046 92 E CA 1.337 57.581 56.400 -0.260 0.000 0.871 92 E CB -0.220 29.294 29.700 -0.309 0.000 0.806 92 E HN 0.711 nan 8.360 nan 0.000 0.533 93 H N 0.735 119.747 119.070 -0.097 0.000 2.539 93 H HA 0.158 4.714 4.556 -0.000 0.000 0.269 93 H C 0.451 175.646 175.328 -0.221 0.000 0.980 93 H CA 0.010 55.984 56.048 -0.123 0.000 1.152 93 H CB 0.038 29.738 29.762 -0.104 0.000 1.407 93 H HN 0.112 nan 8.280 nan 0.000 0.564 94 R N 0.467 120.834 120.500 -0.221 0.000 2.491 94 R HA -0.014 4.326 4.340 -0.000 0.000 0.283 94 R C -0.356 175.625 176.300 -0.532 0.000 1.072 94 R CA -0.121 55.675 56.100 -0.507 0.000 1.048 94 R CB -0.010 29.899 30.300 -0.652 0.000 0.983 94 R HN -0.033 nan 8.270 nan 0.000 0.450 95 F N 0.208 119.805 119.950 -0.589 0.000 3.074 95 F HA -0.247 4.280 4.527 -0.000 0.000 0.289 95 F C -0.381 174.891 175.800 -0.881 0.000 0.863 95 F CA 0.804 58.160 58.000 -1.073 0.000 1.121 95 F CB -1.750 36.993 39.000 -0.428 0.000 1.169 95 F HN 0.590 nan 8.300 nan 0.000 0.570 96 Q N -0.826 118.698 119.800 -0.461 0.000 2.423 96 Q HA 0.553 4.893 4.340 -0.000 0.000 0.278 96 Q C -2.331 173.719 176.000 0.084 0.000 1.097 96 Q CA -1.952 53.831 55.803 -0.033 0.000 0.809 96 Q CB 2.240 31.008 28.738 0.050 0.000 1.391 96 Q HN -0.178 nan 8.270 nan 0.000 0.428 97 P HA 0.094 nan 4.420 nan 0.000 0.269 97 P C -2.348 175.004 177.300 0.085 0.000 1.217 97 P CA -0.650 62.550 63.100 0.166 0.000 0.783 97 P CB -0.138 31.647 31.700 0.143 0.000 0.898 98 P HA 0.131 nan 4.420 nan 0.000 0.275 98 P C -0.536 176.762 177.300 -0.003 0.000 1.228 98 P CA 0.211 63.308 63.100 -0.005 0.000 0.786 98 P CB 0.872 32.581 31.700 0.015 0.000 0.927 99 E N 2.045 122.197 120.200 -0.081 0.000 2.249 99 E HA 0.470 4.820 4.350 -0.000 0.000 0.263 99 E C -2.300 174.273 176.600 -0.044 0.000 0.950 99 E CA -2.294 54.070 56.400 -0.060 0.000 0.827 99 E CB 0.288 29.891 29.700 -0.161 0.000 1.220 99 E HN 0.315 nan 8.360 nan 0.000 0.411 100 P HA 0.108 nan 4.420 nan 0.000 0.269 100 P C -2.355 174.914 177.300 -0.051 0.000 1.215 100 P CA -0.809 62.329 63.100 0.064 0.000 0.780 100 P CB -0.108 31.720 31.700 0.213 0.000 0.898 101 P HA 0.079 nan 4.420 nan 0.000 0.274 101 P C -0.667 176.598 177.300 -0.059 0.000 1.237 101 P CA -0.040 62.918 63.100 -0.236 0.000 0.793 101 P CB 0.618 32.078 31.700 -0.401 0.000 0.977 102 S N 2.488 118.225 115.700 0.061 0.000 2.565 102 S HA 0.336 4.806 4.470 -0.000 0.000 0.274 102 S C -1.730 173.050 174.600 0.300 0.000 1.309 102 S CA -0.815 57.489 58.200 0.173 0.000 1.043 102 S CB -0.176 63.107 63.200 0.138 0.000 0.939 102 S HN 0.468 nan 8.310 nan 0.000 0.504 103 P HA 0.379 nan 4.420 nan 0.000 0.276 103 P C -1.208 176.191 177.300 0.165 0.000 1.252 103 P CA -0.595 62.559 63.100 0.090 0.000 0.802 103 P CB 0.500 32.196 31.700 -0.006 0.000 1.035 104 W N -0.571 120.811 121.300 0.138 0.000 2.950 104 W HA 0.577 5.237 4.660 -0.000 0.000 0.340 104 W C 0.428 176.989 176.519 0.069 0.000 1.139 104 W CA -0.725 56.675 57.345 0.091 0.000 1.188 104 W CB 0.233 29.747 29.460 0.091 0.000 1.426 104 W HN 0.334 nan 8.180 nan 0.000 0.531 105 S N -0.835 114.998 115.700 0.222 0.000 2.503 105 S HA 0.009 4.478 4.470 -0.000 0.000 0.215 105 S C 0.321 175.024 174.600 0.171 0.000 1.003 105 S CA 0.588 58.857 58.200 0.116 0.000 0.910 105 S CB -0.602 62.645 63.200 0.077 0.000 0.790 105 S HN 0.629 nan 8.310 nan 0.000 0.514 106 D N 1.440 122.013 120.400 0.288 0.000 2.541 106 D HA 0.335 4.975 4.640 -0.000 0.000 0.276 106 D C -0.214 176.275 176.300 0.315 0.000 1.190 106 D CA -0.956 53.180 54.000 0.226 0.000 1.095 106 D CB 0.205 41.097 40.800 0.154 0.000 1.173 106 D HN 0.222 nan 8.370 nan 0.000 0.604 107 I N 0.201 120.888 120.570 0.195 0.000 2.307 107 I HA 0.219 4.389 4.170 -0.000 0.000 0.289 107 I C 0.651 176.817 176.117 0.082 0.000 1.021 107 I CA -0.646 60.767 61.300 0.187 0.000 1.224 107 I CB 1.034 39.105 38.000 0.118 0.000 1.376 107 I HN 0.123 nan 8.210 nan 0.000 0.470 108 R N 5.899 126.407 120.500 0.014 0.000 2.308 108 R HA 0.253 4.593 4.340 -0.000 0.000 0.305 108 R C -0.511 175.737 176.300 -0.087 0.000 1.053 108 R CA -0.619 55.326 56.100 -0.258 0.000 0.957 108 R CB 0.661 30.430 30.300 -0.885 0.000 1.022 108 R HN 0.533 nan 8.270 nan 0.000 0.461 109 N N 2.224 120.869 118.700 -0.092 0.000 2.514 109 N HA 0.180 4.920 4.740 -0.000 0.000 0.277 109 N C -0.836 174.644 175.510 -0.049 0.000 1.126 109 N CA 0.033 53.056 53.050 -0.045 0.000 0.978 109 N CB 1.886 40.339 38.487 -0.058 0.000 1.106 109 N HN 0.650 nan 8.380 nan 0.000 0.461 110 A N 0.962 123.784 122.820 0.002 0.000 3.297 110 A HA 0.254 4.574 4.320 -0.000 0.000 0.304 110 A C 0.761 178.299 177.584 -0.076 0.000 0.963 110 A CA -0.571 51.472 52.037 0.010 0.000 0.935 110 A CB -0.445 18.665 19.000 0.183 0.000 1.093 110 A HN 0.617 nan 8.150 nan 0.000 0.480 111 T N -2.785 111.696 114.554 -0.121 0.000 3.044 111 T HA 0.321 4.671 4.350 -0.000 0.000 0.260 111 T C 0.325 174.895 174.700 -0.217 0.000 1.019 111 T CA 0.228 62.224 62.100 -0.172 0.000 0.921 111 T CB -0.329 68.457 68.868 -0.138 0.000 1.053 111 T HN 0.744 nan 8.240 nan 0.000 0.533 112 Q N 0.029 119.700 119.800 -0.215 0.000 2.418 112 Q HA 0.598 4.938 4.340 -0.000 0.000 0.282 112 Q C -1.516 174.361 176.000 -0.205 0.000 1.044 112 Q CA -1.144 54.506 55.803 -0.255 0.000 0.813 112 Q CB 0.752 29.395 28.738 -0.159 0.000 1.428 112 Q HN 0.045 nan 8.270 nan 0.000 0.402 113 F N 1.312 121.214 119.950 -0.080 0.000 2.553 113 F HA 0.397 4.924 4.527 -0.000 0.000 0.356 113 F C 0.923 176.626 175.800 -0.161 0.000 1.142 113 F CA 0.455 58.406 58.000 -0.082 0.000 1.322 113 F CB 0.570 39.549 39.000 -0.034 0.000 1.126 113 F HN 0.760 nan 8.300 nan 0.000 0.599 114 A N 4.012 126.821 122.820 -0.018 0.000 2.257 114 A HA 0.638 4.958 4.320 -0.000 0.000 0.289 114 A C -2.379 175.100 177.584 -0.175 0.000 1.095 114 A CA -1.651 50.192 52.037 -0.323 0.000 0.836 114 A CB -0.256 18.154 19.000 -0.983 0.000 1.111 114 A HN 0.514 nan 8.150 nan 0.000 0.497 115 P HA 0.250 nan 4.420 nan 0.000 0.269 115 P C -0.155 177.107 177.300 -0.063 0.000 1.215 115 P CA -0.102 62.939 63.100 -0.098 0.000 0.780 115 P CB 0.456 32.102 31.700 -0.090 0.000 0.898 116 V N 0.074 119.958 119.914 -0.049 0.000 3.134 116 V HA 0.372 4.492 4.120 -0.000 0.000 0.313 116 V C -0.006 176.051 176.094 -0.061 0.000 1.069 116 V CA -0.659 61.616 62.300 -0.042 0.000 1.048 116 V CB 0.628 32.421 31.823 -0.051 0.000 1.119 116 V HN 0.525 nan 8.190 nan 0.000 0.461 117 c N 2.782 121.344 118.600 -0.064 0.000 2.676 117 c HA 0.351 4.921 4.570 -0.000 0.000 0.416 117 c C -1.971 172.055 174.090 -0.106 0.000 1.299 117 c CA -0.204 56.060 56.329 -0.107 0.000 2.048 117 c CB -0.443 42.009 42.510 -0.096 0.000 2.713 117 c HN 0.807 nan 8.230 nan 0.000 0.624 118 P HA 0.089 nan 4.420 nan 0.000 0.261 118 P C -0.564 176.737 177.300 0.002 0.000 1.173 118 P CA 0.816 63.857 63.100 -0.098 0.000 0.760 118 P CB 0.170 31.753 31.700 -0.195 0.000 0.783 119 Q N 1.530 121.360 119.800 0.050 0.000 2.702 119 Q HA 0.478 4.818 4.340 -0.000 0.000 0.289 119 Q C -1.753 174.291 176.000 0.074 0.000 0.923 119 Q CA -1.070 54.771 55.803 0.065 0.000 0.787 119 Q CB 1.231 30.007 28.738 0.063 0.000 1.476 119 Q HN 0.140 nan 8.270 nan 0.000 0.402 120 N N 1.260 120.005 118.700 0.076 0.000 2.549 120 N HA 0.342 5.082 4.740 -0.000 0.000 0.281 120 N C -0.628 174.927 175.510 0.075 0.000 1.084 120 N CA -0.476 52.614 53.050 0.068 0.000 0.862 120 N CB 1.473 39.998 38.487 0.063 0.000 1.333 120 N HN 0.818 nan 8.380 nan 0.000 0.523 121 I N 0.837 121.452 120.570 0.077 0.000 4.025 121 I HA 0.289 4.459 4.170 -0.000 0.000 0.336 121 I C 0.277 176.431 176.117 0.061 0.000 1.390 121 I CA -0.294 61.065 61.300 0.099 0.000 1.099 121 I CB 0.093 38.185 38.000 0.154 0.000 1.049 121 I HN 0.225 nan 8.210 nan 0.000 0.394 122 I N -0.893 119.701 120.570 0.039 0.000 4.025 122 I HA 0.276 4.446 4.170 -0.000 0.000 0.336 122 I C 0.755 176.886 176.117 0.023 0.000 1.390 122 I CA 0.024 61.337 61.300 0.022 0.000 1.099 122 I CB -0.346 37.659 38.000 0.008 0.000 1.049 122 I HN 0.163 nan 8.210 nan 0.000 0.394 123 D N 0.576 120.995 120.400 0.032 0.000 2.501 123 D HA 0.230 4.870 4.640 -0.000 0.000 0.226 123 D C 1.442 177.761 176.300 0.032 0.000 1.198 123 D CA 0.117 54.135 54.000 0.029 0.000 0.830 123 D CB -0.030 40.789 40.800 0.032 0.000 1.014 123 D HN 0.382 nan 8.370 nan 0.000 0.496 124 G N 2.532 111.352 108.800 0.033 0.000 2.179 124 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.257 124 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.257 124 G C 1.052 175.972 174.900 0.034 0.000 1.010 124 G CA 0.618 45.738 45.100 0.033 0.000 0.736 124 G HN 0.608 nan 8.290 nan 0.000 0.513 125 R N -0.552 119.972 120.500 0.040 0.000 2.276 125 R HA 0.336 4.676 4.340 -0.000 0.000 0.196 125 R C 1.253 177.571 176.300 0.030 0.000 0.961 125 R CA 0.510 56.634 56.100 0.040 0.000 1.024 125 R CB -0.295 30.036 30.300 0.052 0.000 0.940 125 R HN 0.670 nan 8.270 nan 0.000 0.480 126 L N 1.070 122.309 121.223 0.028 0.000 2.410 126 L HA 0.395 4.735 4.340 -0.000 0.000 0.273 126 L C -2.350 174.512 176.870 -0.015 0.000 1.144 126 L CA -2.227 52.614 54.840 0.001 0.000 0.863 126 L CB -0.388 41.679 42.059 0.014 0.000 1.140 126 L HN -0.086 nan 8.230 nan 0.000 0.463 127 P HA 0.104 nan 4.420 nan 0.000 0.271 127 P C 0.001 177.275 177.300 -0.044 0.000 1.380 127 P CA -0.126 62.952 63.100 -0.035 0.000 0.992 127 P CB 0.712 32.376 31.700 -0.060 0.000 1.230 128 E N 1.516 121.717 120.200 0.002 0.000 2.160 128 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 128 E C 1.691 178.327 176.600 0.060 0.000 0.991 128 E CA 1.466 57.877 56.400 0.018 0.000 0.810 128 E CB -0.115 29.608 29.700 0.038 0.000 0.742 128 E HN 0.404 nan 8.360 nan 0.000 0.466 129 V N -1.406 118.578 119.914 0.118 0.000 2.970 129 V HA -0.117 4.003 4.120 -0.000 0.000 0.260 129 V C 1.936 178.164 176.094 0.222 0.000 1.100 129 V CA 1.424 63.883 62.300 0.266 0.000 1.122 129 V CB -0.241 31.840 31.823 0.430 0.000 0.721 129 V HN 0.178 nan 8.190 nan 0.000 0.483 130 M N -0.628 118.903 119.600 -0.114 0.000 2.615 130 M HA 0.346 4.826 4.480 -0.000 0.000 0.262 130 M C 0.305 176.432 176.300 -0.289 0.000 1.198 130 M CA 0.318 55.291 55.300 -0.544 0.000 1.165 130 M CB 0.453 32.530 32.600 -0.872 0.000 1.310 130 M HN 0.336 nan 8.290 nan 0.000 0.494 131 L N 1.995 123.117 121.223 -0.168 0.000 2.418 131 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 131 L C -1.997 174.863 176.870 -0.018 0.000 1.143 131 L CA -2.012 52.717 54.840 -0.184 0.000 0.809 131 L CB -0.282 41.568 42.059 -0.347 0.000 1.124 131 L HN 0.046 nan 8.230 nan 0.000 0.456 132 P HA 0.018 nan 4.420 nan 0.000 0.268 132 P C 0.860 177.957 177.300 -0.338 0.000 1.204 132 P CA -0.125 62.768 63.100 -0.345 0.000 0.768 132 P CB 0.906 32.175 31.700 -0.718 0.000 0.842 133 V N 3.755 123.597 119.914 -0.121 0.000 2.407 133 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 133 V C 2.335 178.437 176.094 0.015 0.000 1.055 133 V CA 1.973 64.261 62.300 -0.020 0.000 1.049 133 V CB -1.434 30.422 31.823 0.054 0.000 0.662 133 V HN 0.735 nan 8.190 nan 0.000 0.455 134 W N -0.831 120.527 121.300 0.096 0.000 2.392 134 W HA -0.202 4.457 4.660 -0.000 0.000 0.279 134 W C 2.235 178.743 176.519 -0.018 0.000 1.225 134 W CA 0.870 58.242 57.345 0.044 0.000 1.233 134 W CB -1.036 28.502 29.460 0.131 0.000 1.122 134 W HN 0.331 nan 8.180 nan 0.000 0.561 135 F N 3.005 122.561 119.950 -0.657 0.000 2.094 135 F HA -0.070 4.457 4.527 -0.000 0.000 0.291 135 F C 2.626 178.255 175.800 -0.285 0.000 1.109 135 F CA 2.797 60.401 58.000 -0.659 0.000 1.221 135 F CB -0.773 37.559 39.000 -1.114 0.000 1.014 135 F HN -0.304 nan 8.300 nan 0.000 0.473 136 T N 0.656 115.286 114.554 0.126 0.000 2.833 136 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 136 T C 1.450 176.157 174.700 0.012 0.000 1.054 136 T CA 1.506 63.663 62.100 0.095 0.000 1.135 136 T CB -0.351 68.549 68.868 0.054 0.000 0.869 136 T HN 0.164 nan 8.240 nan 0.000 0.466 137 N N 1.445 120.147 118.700 0.002 0.000 2.461 137 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 137 N C 0.616 176.108 175.510 -0.031 0.000 1.134 137 N CA 0.354 53.401 53.050 -0.005 0.000 0.878 137 N CB 0.048 38.544 38.487 0.015 0.000 0.972 137 N HN 0.212 nan 8.380 nan 0.000 0.456 138 N N 0.079 118.739 118.700 -0.066 0.000 2.588 138 N HA 0.218 4.958 4.740 -0.000 0.000 0.298 138 N C 0.665 176.071 175.510 -0.173 0.000 1.718 138 N CA -0.055 52.933 53.050 -0.102 0.000 0.888 138 N CB 0.011 38.438 38.487 -0.099 0.000 1.389 138 N HN -0.017 nan 8.380 nan 0.000 0.491 139 L N -0.580 120.544 121.223 -0.165 0.000 2.127 139 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 139 L C 1.284 178.062 176.870 -0.154 0.000 1.089 139 L CA 1.083 55.801 54.840 -0.204 0.000 0.757 139 L CB -0.088 41.901 42.059 -0.118 0.000 0.899 139 L HN 0.242 nan 8.230 nan 0.000 0.434 140 D N -0.238 120.099 120.400 -0.104 0.000 2.104 140 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 140 D C 2.285 178.539 176.300 -0.075 0.000 0.994 140 D CA 1.321 55.275 54.000 -0.077 0.000 0.830 140 D CB -0.083 40.681 40.800 -0.059 0.000 0.959 140 D HN 0.177 nan 8.370 nan 0.000 0.452 141 V N 0.959 120.822 119.914 -0.084 0.000 2.379 141 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 141 V C 2.729 178.820 176.094 -0.004 0.000 1.044 141 V CA 0.813 63.089 62.300 -0.041 0.000 1.036 141 V CB -0.367 31.423 31.823 -0.056 0.000 0.664 141 V HN 0.025 nan 8.190 nan 0.000 0.453 142 V N -0.067 119.748 119.914 -0.164 0.000 2.332 142 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 142 V C 2.590 178.609 176.094 -0.124 0.000 1.055 142 V CA 2.357 64.494 62.300 -0.273 0.000 1.038 142 V CB -0.793 30.586 31.823 -0.741 0.000 0.651 142 V HN 0.548 nan 8.190 nan 0.000 0.450 143 S N 0.691 116.319 115.700 -0.120 0.000 2.383 143 S HA -0.210 4.260 4.470 -0.000 0.000 0.229 143 S C 2.222 176.807 174.600 -0.025 0.000 1.030 143 S CA 1.716 59.878 58.200 -0.064 0.000 1.002 143 S CB -0.395 62.769 63.200 -0.060 0.000 0.829 143 S HN 0.866 nan 8.310 nan 0.000 0.467 144 S N 0.180 115.870 115.700 -0.017 0.000 2.419 144 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 144 S C 1.519 176.063 174.600 -0.094 0.000 1.016 144 S CA 0.804 58.965 58.200 -0.064 0.000 0.974 144 S CB -0.654 62.482 63.200 -0.107 0.000 0.786 144 S HN 0.568 nan 8.310 nan 0.000 0.492 145 Y N 1.703 121.931 120.300 -0.120 0.000 2.519 145 Y HA 0.198 4.748 4.550 -0.000 0.000 0.287 145 Y C 2.044 177.868 175.900 -0.127 0.000 1.128 145 Y CA 0.630 58.649 58.100 -0.136 0.000 1.282 145 Y CB 0.272 38.621 38.460 -0.186 0.000 1.027 145 Y HN 0.391 nan 8.280 nan 0.000 0.551 146 V N -2.233 117.705 119.914 0.039 0.000 3.159 146 V HA 0.093 4.213 4.120 -0.000 0.000 0.333 146 V C 1.229 177.321 176.094 -0.002 0.000 1.424 146 V CA 0.118 62.422 62.300 0.007 0.000 1.125 146 V CB -0.243 31.589 31.823 0.015 0.000 1.075 146 V HN 0.390 nan 8.190 nan 0.000 0.482 147 Q N 0.238 120.029 119.800 -0.014 0.000 2.230 147 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 147 Q C 0.527 176.522 176.000 -0.008 0.000 0.963 147 Q CA 1.457 57.252 55.803 -0.014 0.000 0.866 147 Q CB -0.092 28.629 28.738 -0.028 0.000 0.931 147 Q HN 0.562 nan 8.270 nan 0.000 0.452 148 D N 1.383 121.772 120.400 -0.017 0.000 2.443 148 D HA 0.169 4.809 4.640 -0.000 0.000 0.221 148 D C -1.044 175.246 176.300 -0.016 0.000 1.097 148 D CA -0.156 53.834 54.000 -0.016 0.000 0.865 148 D CB 0.637 41.419 40.800 -0.030 0.000 1.034 148 D HN 0.190 nan 8.370 nan 0.000 0.511 149 Q N 1.320 121.123 119.800 0.006 0.000 2.351 149 Q HA 0.707 5.047 4.340 -0.000 0.000 0.273 149 Q C -1.010 174.976 176.000 -0.023 0.000 1.077 149 Q CA -1.127 54.669 55.803 -0.012 0.000 0.843 149 Q CB 2.400 31.151 28.738 0.022 0.000 1.367 149 Q HN 0.327 nan 8.270 nan 0.000 0.449 150 S N -0.504 115.103 115.700 -0.153 0.000 2.565 150 S HA 0.063 4.533 4.470 -0.000 0.000 0.274 150 S C -0.220 174.135 174.600 -0.410 0.000 1.144 150 S CA -0.552 57.510 58.200 -0.231 0.000 0.849 150 S CB 1.652 64.807 63.200 -0.075 0.000 1.103 150 S HN 0.823 nan 8.310 nan 0.000 0.455 151 E N 1.340 121.215 120.200 -0.542 0.000 2.204 151 E HA -0.096 4.254 4.350 -0.000 0.000 0.194 151 E C 0.053 176.521 176.600 -0.219 0.000 0.989 151 E CA 0.731 56.869 56.400 -0.437 0.000 0.824 151 E CB 0.088 29.582 29.700 -0.343 0.000 0.756 151 E HN 0.545 nan 8.360 nan 0.000 0.477 152 D N 0.283 120.606 120.400 -0.129 0.000 2.470 152 D HA -0.021 4.619 4.640 -0.000 0.000 0.226 152 D C -0.203 176.144 176.300 0.078 0.000 1.196 152 D CA -0.201 53.776 54.000 -0.038 0.000 0.979 152 D CB 0.096 40.907 40.800 0.018 0.000 1.059 152 D HN 0.249 nan 8.370 nan 0.000 0.515 153 c N 2.664 121.269 118.600 0.009 0.000 3.626 153 c HA 0.393 4.963 4.570 -0.000 0.000 0.276 153 c C 0.629 174.749 174.090 0.050 0.000 1.694 153 c CA -0.727 55.680 56.329 0.130 0.000 1.785 153 c CB -1.334 41.172 42.510 -0.006 0.000 3.152 153 c HN 0.428 nan 8.230 nan 0.000 0.571 154 L N 2.485 123.492 121.223 -0.360 0.000 2.395 154 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 154 L C -0.921 175.325 176.870 -1.039 0.000 1.223 154 L CA 0.465 54.899 54.840 -0.677 0.000 1.093 154 L CB -0.683 40.828 42.059 -0.913 0.000 1.349 154 L HN 0.377 nan 8.230 nan 0.000 0.427 155 Y N 2.033 122.271 120.300 -0.103 0.000 2.545 155 Y HA 0.653 5.203 4.550 -0.000 0.000 0.348 155 Y C -0.096 175.940 175.900 0.227 0.000 1.002 155 Y CA -1.252 56.861 58.100 0.023 0.000 1.039 155 Y CB 2.032 40.485 38.460 -0.012 0.000 1.271 155 Y HN 0.206 nan 8.280 nan 0.000 0.467 156 L N -0.089 121.308 121.223 0.290 0.000 2.309 156 L HA 0.772 5.112 4.340 -0.000 0.000 0.261 156 L C -1.237 175.715 176.870 0.138 0.000 1.021 156 L CA -1.194 53.746 54.840 0.166 0.000 0.823 156 L CB 1.706 43.745 42.059 -0.034 0.000 1.366 156 L HN 0.453 nan 8.230 nan 0.000 0.423 157 N N 1.222 120.018 118.700 0.160 0.000 2.284 157 N HA 0.681 5.421 4.740 -0.000 0.000 0.300 157 N C -1.299 174.227 175.510 0.027 0.000 1.047 157 N CA -0.201 52.917 53.050 0.113 0.000 0.821 157 N CB 2.674 41.325 38.487 0.273 0.000 1.337 157 N HN 0.636 nan 8.380 nan 0.000 0.482 158 I N 1.736 122.241 120.570 -0.108 0.000 2.433 158 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 158 I C -1.070 174.943 176.117 -0.172 0.000 1.001 158 I CA -0.789 60.478 61.300 -0.054 0.000 1.119 158 I CB 1.153 39.078 38.000 -0.125 0.000 1.289 158 I HN 0.327 nan 8.210 nan 0.000 0.438 159 Y N 5.070 125.490 120.300 0.200 0.000 2.345 159 Y HA 0.509 5.059 4.550 -0.000 0.000 0.331 159 Y C -0.260 175.759 175.900 0.198 0.000 0.959 159 Y CA -0.902 57.312 58.100 0.190 0.000 1.204 159 Y CB 1.724 40.277 38.460 0.154 0.000 1.135 159 Y HN 0.169 nan 8.280 nan 0.000 0.477 160 V N 5.998 126.108 119.914 0.327 0.000 2.417 160 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 160 V C -2.355 173.876 176.094 0.229 0.000 1.024 160 V CA -2.585 59.893 62.300 0.296 0.000 0.861 160 V CB 1.659 33.719 31.823 0.395 0.000 0.985 160 V HN 0.522 nan 8.190 nan 0.000 0.436 161 P HA 0.267 nan 4.420 nan 0.000 0.272 161 P C 0.037 177.410 177.300 0.122 0.000 1.223 161 P CA 0.030 63.211 63.100 0.134 0.000 0.784 161 P CB 0.522 32.286 31.700 0.106 0.000 0.923 192 P HA 0.241 nan 4.420 nan 0.000 0.264 192 P C -0.349 176.968 177.300 0.028 0.000 1.183 192 P CA 0.295 63.409 63.100 0.023 0.000 0.763 192 P CB 0.426 32.130 31.700 0.007 0.000 0.807 193 K N 4.410 124.838 120.400 0.045 0.000 2.118 193 K HA 0.379 4.699 4.320 -0.000 0.000 0.267 193 K C -2.327 174.301 176.600 0.046 0.000 0.991 193 K CA -1.893 54.423 56.287 0.048 0.000 0.916 193 K CB 0.293 32.835 32.500 0.069 0.000 1.041 193 K HN 0.287 nan 8.250 nan 0.000 0.455 194 P HA -0.003 nan 4.420 nan 0.000 0.269 194 P C -0.964 176.369 177.300 0.055 0.000 1.215 194 P CA -0.235 62.883 63.100 0.029 0.000 0.780 194 P CB 0.569 32.275 31.700 0.010 0.000 0.898 195 V N 3.866 123.818 119.914 0.063 0.000 2.487 195 V HA 0.402 4.522 4.120 -0.000 0.000 0.298 195 V C 0.040 176.197 176.094 0.104 0.000 1.028 195 V CA -0.293 62.064 62.300 0.095 0.000 0.860 195 V CB 1.348 33.231 31.823 0.101 0.000 0.991 195 V HN 0.470 nan 8.190 nan 0.000 0.427 196 M N 4.907 124.590 119.600 0.138 0.000 2.114 196 M HA 0.502 4.982 4.480 -0.000 0.000 0.332 196 M C -1.032 175.513 176.300 0.408 0.000 1.014 196 M CA -0.615 54.787 55.300 0.171 0.000 0.956 196 M CB 1.938 34.508 32.600 -0.050 0.000 1.551 196 M HN 0.365 nan 8.290 nan 0.000 0.427 197 V N 4.132 124.287 119.914 0.402 0.000 2.333 197 V HA 0.219 4.339 4.120 -0.000 0.000 0.274 197 V C -0.823 175.427 176.094 0.260 0.000 1.028 197 V CA -0.655 61.822 62.300 0.294 0.000 0.851 197 V CB 0.523 32.399 31.823 0.088 0.000 1.000 197 V HN 0.602 nan 8.190 nan 0.000 0.456 198 Y N 6.090 126.373 120.300 -0.029 0.000 2.336 198 Y HA 0.554 5.104 4.550 -0.000 0.000 0.335 198 Y C 0.079 175.776 175.900 -0.338 0.000 1.046 198 Y CA -0.695 57.040 58.100 -0.609 0.000 1.198 198 Y CB 0.902 38.899 38.460 -0.771 0.000 1.182 198 Y HN 0.527 nan 8.280 nan 0.000 0.502 199 I N 7.748 127.633 120.570 -1.142 0.000 2.359 199 I HA 0.178 4.348 4.170 -0.000 0.000 0.284 199 I C -0.372 175.208 176.117 -0.896 0.000 1.018 199 I CA -0.834 60.037 61.300 -0.715 0.000 1.173 199 I CB 0.647 38.321 38.000 -0.542 0.000 1.326 199 I HN 0.733 nan 8.210 nan 0.000 0.462 200 H N 4.858 123.672 119.070 -0.426 0.000 2.597 200 H HA 0.821 5.377 4.556 -0.000 0.000 0.370 200 H C -0.010 175.335 175.328 0.028 0.000 1.281 200 H CA -0.506 55.424 56.048 -0.196 0.000 1.422 200 H CB 1.340 31.178 29.762 0.127 0.000 1.524 200 H HN 0.694 nan 8.280 nan 0.000 0.607 201 G N -0.862 107.949 108.800 0.018 0.000 2.050 201 G HA2 0.397 4.357 3.960 -0.000 0.000 0.274 201 G HA3 0.397 4.357 3.960 -0.000 0.000 0.274 201 G C 0.041 174.862 174.900 -0.132 0.000 1.733 201 G CA -0.228 44.808 45.100 -0.107 0.000 0.905 201 G HN 0.991 nan 8.290 nan 0.000 0.728 202 G N 0.271 108.949 108.800 -0.204 0.000 2.789 202 G HA2 0.418 4.378 3.960 -0.000 0.000 0.207 202 G HA3 0.418 4.378 3.960 -0.000 0.000 0.207 202 G C 1.290 175.943 174.900 -0.412 0.000 1.153 202 G CA 1.480 46.385 45.100 -0.325 0.000 0.847 202 G HN 1.872 nan 8.290 nan 0.000 0.615 203 S N -2.332 113.143 115.700 -0.375 0.000 2.960 203 S HA 0.286 4.756 4.470 -0.000 0.000 0.256 203 S C 0.596 175.086 174.600 -0.183 0.000 1.017 203 S CA 0.168 58.149 58.200 -0.366 0.000 1.144 203 S CB 0.241 63.301 63.200 -0.233 0.000 1.109 203 S HN 0.530 nan 8.310 nan 0.000 0.638 204 Y N -0.025 120.221 120.300 -0.091 0.000 4.884 204 Y HA -0.239 4.311 4.550 -0.000 0.000 0.276 204 Y C 1.402 177.360 175.900 0.097 0.000 0.915 204 Y CA 1.029 59.110 58.100 -0.032 0.000 1.768 204 Y CB -2.011 36.255 38.460 -0.323 0.000 1.172 204 Y HN 0.376 nan 8.280 nan 0.000 0.470 205 M N 0.134 119.835 119.600 0.168 0.000 2.492 205 M HA 0.185 4.665 4.480 -0.000 0.000 0.255 205 M C 0.892 177.257 176.300 0.109 0.000 1.139 205 M CA 1.081 56.474 55.300 0.156 0.000 1.096 205 M CB -0.087 32.581 32.600 0.113 0.000 1.360 205 M HN 0.398 nan 8.290 nan 0.000 0.480 206 E N 0.031 120.277 120.200 0.077 0.000 2.460 206 E HA 0.661 5.011 4.350 -0.000 0.000 0.277 206 E C 0.007 176.692 176.600 0.143 0.000 1.010 206 E CA -0.354 56.099 56.400 0.088 0.000 0.838 206 E CB 1.221 30.964 29.700 0.071 0.000 1.448 206 E HN 0.128 nan 8.360 nan 0.000 0.462 207 G N -0.633 108.255 108.800 0.148 0.000 2.631 207 G HA2 0.274 4.234 3.960 -0.000 0.000 0.504 207 G HA3 0.274 4.234 3.960 -0.000 0.000 0.504 207 G C -0.711 174.007 174.900 -0.304 0.000 1.306 207 G CA -0.022 45.111 45.100 0.056 0.000 0.897 207 G HN 1.179 nan 8.290 nan 0.000 0.520 208 T N -1.878 112.265 114.554 -0.685 0.000 2.977 208 T HA 0.634 4.984 4.350 -0.000 0.000 0.345 208 T C 1.296 175.785 174.700 -0.350 0.000 1.562 208 T CA 0.836 62.601 62.100 -0.557 0.000 1.090 208 T CB 0.903 69.642 68.868 -0.215 0.000 1.383 208 T HN 2.157 nan 8.240 nan 0.000 0.484 209 G N 2.192 110.974 108.800 -0.031 0.000 2.509 209 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 209 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 209 G C 1.119 176.159 174.900 0.234 0.000 1.124 209 G CA 0.443 45.722 45.100 0.298 0.000 0.776 209 G HN 0.728 nan 8.290 nan 0.000 0.547 210 N N 0.540 119.191 118.700 -0.081 0.000 2.364 210 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 210 N C 1.952 177.301 175.510 -0.268 0.000 1.022 210 N CA 0.404 53.175 53.050 -0.464 0.000 0.883 210 N CB -0.220 37.645 38.487 -1.038 0.000 0.965 210 N HN 0.322 nan 8.380 nan 0.000 0.438 211 L N -0.640 120.406 121.223 -0.296 0.000 2.376 211 L HA -0.048 4.292 4.340 -0.000 0.000 0.219 211 L C -0.167 176.278 176.870 -0.708 0.000 1.133 211 L CA 0.619 55.026 54.840 -0.722 0.000 0.816 211 L CB -0.166 41.437 42.059 -0.759 0.000 0.933 211 L HN 0.126 nan 8.230 nan 0.000 0.449 212 Y N -0.490 119.722 120.300 -0.146 0.000 2.491 212 Y HA 0.209 4.759 4.550 -0.000 0.000 0.334 212 Y C 0.003 175.817 175.900 -0.143 0.000 0.969 212 Y CA -1.378 56.606 58.100 -0.194 0.000 1.241 212 Y CB 0.336 38.604 38.460 -0.320 0.000 1.105 212 Y HN -0.141 nan 8.280 nan 0.000 0.503 213 D N 2.591 122.946 120.400 -0.074 0.000 2.338 213 D HA 0.084 4.723 4.640 -0.000 0.000 0.255 213 D C 1.040 177.078 176.300 -0.436 0.000 1.237 213 D CA 0.177 54.077 54.000 -0.167 0.000 0.883 213 D CB 1.431 42.198 40.800 -0.055 0.000 1.087 213 D HN 0.855 nan 8.370 nan 0.000 0.485 214 G N 2.492 110.685 108.800 -1.011 0.000 3.088 214 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.212 214 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.212 214 G C 1.464 176.029 174.900 -0.559 0.000 1.173 214 G CA -0.072 44.581 45.100 -0.744 0.000 0.779 214 G HN 0.459 nan 8.290 nan 0.000 0.540 215 S N 0.223 115.603 115.700 -0.533 0.000 2.353 215 S HA -0.163 4.307 4.470 -0.000 0.000 0.222 215 S C 2.531 177.109 174.600 -0.037 0.000 1.035 215 S CA 1.397 59.542 58.200 -0.092 0.000 1.025 215 S CB -0.239 62.969 63.200 0.012 0.000 0.902 215 S HN 0.220 nan 8.310 nan 0.000 0.440 216 V N 1.796 121.657 119.914 -0.088 0.000 2.307 216 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 216 V C 2.261 178.347 176.094 -0.014 0.000 1.045 216 V CA 1.520 63.783 62.300 -0.062 0.000 1.024 216 V CB -0.719 31.018 31.823 -0.143 0.000 0.651 216 V HN 0.349 nan 8.190 nan 0.000 0.449 217 L N 0.905 122.099 121.223 -0.048 0.000 2.042 217 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 217 L C 2.413 179.335 176.870 0.086 0.000 1.076 217 L CA 2.407 57.258 54.840 0.018 0.000 0.749 217 L CB -0.966 41.093 42.059 0.001 0.000 0.893 217 L HN 0.230 nan 8.230 nan 0.000 0.432 218 A N -1.695 121.172 122.820 0.078 0.000 1.855 218 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 218 A C 2.517 180.164 177.584 0.106 0.000 1.191 218 A CA 1.939 54.046 52.037 0.118 0.000 0.613 218 A CB -1.237 17.868 19.000 0.176 0.000 0.829 218 A HN 0.516 nan 8.150 nan 0.000 0.442 219 S N -2.023 113.737 115.700 0.100 0.000 2.356 219 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 219 S C 1.934 176.583 174.600 0.081 0.000 1.032 219 S CA 1.747 59.998 58.200 0.085 0.000 1.005 219 S CB -0.549 62.697 63.200 0.076 0.000 0.867 219 S HN 0.638 nan 8.310 nan 0.000 0.449 220 Y N 1.449 121.735 120.300 -0.023 0.000 2.163 220 Y HA 0.101 4.651 4.550 -0.000 0.000 0.288 220 Y C 2.279 178.164 175.900 -0.025 0.000 1.136 220 Y CA 1.747 59.822 58.100 -0.041 0.000 1.147 220 Y CB -0.840 37.572 38.460 -0.080 0.000 0.987 220 Y HN 0.303 nan 8.280 nan 0.000 0.509 221 G N -0.813 108.014 108.800 0.045 0.000 2.880 221 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.209 221 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.209 221 G C 0.187 175.066 174.900 -0.035 0.000 1.157 221 G CA 0.438 45.517 45.100 -0.034 0.000 0.779 221 G HN 0.496 nan 8.290 nan 0.000 0.539 222 N N -1.015 117.681 118.700 -0.007 0.000 2.727 222 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 222 N C -0.218 175.316 175.510 0.040 0.000 1.040 222 N CA 0.874 53.932 53.050 0.014 0.000 0.712 222 N CB -1.485 36.993 38.487 -0.015 0.000 0.912 222 N HN 0.752 nan 8.380 nan 0.000 0.545 223 V N -2.144 117.810 119.914 0.067 0.000 3.102 223 V HA 0.713 4.833 4.120 -0.000 0.000 0.312 223 V C 0.632 176.797 176.094 0.119 0.000 1.135 223 V CA -1.198 61.149 62.300 0.079 0.000 1.022 223 V CB 2.061 33.923 31.823 0.065 0.000 1.056 223 V HN 0.102 nan 8.190 nan 0.000 0.436 224 I N 1.962 122.611 120.570 0.131 0.000 2.365 224 I HA 0.523 4.693 4.170 -0.000 0.000 0.291 224 I C -0.567 175.670 176.117 0.200 0.000 1.004 224 I CA -0.659 60.745 61.300 0.174 0.000 1.311 224 I CB 1.772 39.867 38.000 0.158 0.000 1.401 224 I HN 0.452 nan 8.210 nan 0.000 0.491 225 V N 7.714 127.793 119.914 0.274 0.000 2.495 225 V HA 0.499 4.619 4.120 -0.000 0.000 0.298 225 V C -0.091 176.254 176.094 0.417 0.000 1.031 225 V CA -0.516 61.984 62.300 0.334 0.000 0.871 225 V CB 2.004 34.004 31.823 0.295 0.000 0.988 225 V HN 0.468 nan 8.190 nan 0.000 0.432 226 I N 3.783 124.573 120.570 0.367 0.000 2.498 226 I HA 0.546 4.716 4.170 -0.000 0.000 0.290 226 I C 0.027 176.337 176.117 0.320 0.000 1.032 226 I CA -0.355 61.131 61.300 0.310 0.000 1.073 226 I CB 2.586 40.696 38.000 0.183 0.000 1.251 226 I HN 0.736 nan 8.210 nan 0.000 0.426 227 T N 3.028 117.787 114.554 0.342 0.000 2.855 227 T HA 0.794 5.144 4.350 -0.000 0.000 0.281 227 T C -0.571 174.272 174.700 0.239 0.000 1.007 227 T CA -0.703 61.589 62.100 0.319 0.000 1.009 227 T CB 1.913 71.024 68.868 0.406 0.000 0.983 227 T HN 0.210 nan 8.240 nan 0.000 0.455 228 V N 2.711 122.755 119.914 0.216 0.000 2.769 228 V HA 0.543 4.663 4.120 -0.000 0.000 0.312 228 V C -0.457 175.839 176.094 0.337 0.000 1.061 228 V CA -1.112 61.306 62.300 0.197 0.000 0.931 228 V CB 2.056 33.908 31.823 0.049 0.000 1.010 228 V HN 0.929 nan 8.190 nan 0.000 0.433 229 N N 2.583 121.487 118.700 0.340 0.000 2.417 229 N HA 0.521 5.261 4.740 -0.000 0.000 0.274 229 N C -1.455 174.258 175.510 0.338 0.000 0.987 229 N CA -0.227 52.992 53.050 0.281 0.000 0.912 229 N CB 2.191 40.799 38.487 0.202 0.000 1.177 229 N HN 0.772 nan 8.380 nan 0.000 0.490 230 Y N -0.796 119.638 120.300 0.224 0.000 2.570 230 Y HA 0.550 5.100 4.550 -0.000 0.000 0.345 230 Y C 0.316 176.275 175.900 0.099 0.000 1.014 230 Y CA -1.374 56.819 58.100 0.155 0.000 1.063 230 Y CB 0.776 39.297 38.460 0.102 0.000 1.272 230 Y HN 0.156 nan 8.280 nan 0.000 0.477 231 R N 2.046 122.612 120.500 0.110 0.000 2.585 231 R HA 0.269 4.609 4.340 -0.000 0.000 0.275 231 R C -0.882 175.425 176.300 0.012 0.000 1.018 231 R CA 0.212 56.300 56.100 -0.020 0.000 1.072 231 R CB 0.126 30.386 30.300 -0.066 0.000 0.953 231 R HN 0.683 nan 8.270 nan 0.000 0.419 232 L N 1.636 122.868 121.223 0.016 0.000 2.313 232 L HA 0.457 4.797 4.340 -0.000 0.000 0.268 232 L C 1.416 178.431 176.870 0.241 0.000 1.010 232 L CA -0.428 54.526 54.840 0.190 0.000 0.814 232 L CB 1.500 43.611 42.059 0.086 0.000 1.304 232 L HN 0.901 nan 8.230 nan 0.000 0.441 233 G N 0.549 109.594 108.800 0.408 0.000 2.652 233 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.318 233 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.318 233 G C 0.950 175.960 174.900 0.182 0.000 1.295 233 G CA 0.486 45.770 45.100 0.306 0.000 0.999 233 G HN 0.441 nan 8.290 nan 0.000 0.548 234 V N 0.955 120.768 119.914 -0.169 0.000 2.252 234 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 234 V C 3.003 179.152 176.094 0.092 0.000 1.056 234 V CA 2.728 64.814 62.300 -0.356 0.000 1.022 234 V CB -0.831 30.758 31.823 -0.389 0.000 0.641 234 V HN 0.504 nan 8.190 nan 0.000 0.445 235 L N 0.292 121.559 121.223 0.073 0.000 2.131 235 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 235 L C 2.384 179.286 176.870 0.053 0.000 1.092 235 L CA 1.610 56.464 54.840 0.024 0.000 0.759 235 L CB -0.838 41.139 42.059 -0.136 0.000 0.903 235 L HN 0.508 nan 8.230 nan 0.000 0.435 236 G N -1.799 107.007 108.800 0.010 0.000 2.744 236 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.211 236 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.211 236 G C 0.856 175.362 174.900 -0.655 0.000 1.146 236 G CA 0.014 44.938 45.100 -0.294 0.000 0.787 236 G HN 0.318 nan 8.290 nan 0.000 0.534 237 F N -0.675 119.446 119.950 0.286 0.000 2.915 237 F HA 0.416 4.943 4.527 -0.000 0.000 0.347 237 F C 0.485 176.426 175.800 0.236 0.000 1.104 237 F CA -1.019 57.087 58.000 0.177 0.000 1.126 237 F CB 0.261 39.317 39.000 0.094 0.000 1.145 237 F HN -0.092 nan 8.300 nan 0.000 0.541 238 L N 1.433 122.903 121.223 0.410 0.000 2.525 238 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 238 L C 0.301 177.288 176.870 0.194 0.000 1.218 238 L CA 0.614 55.640 54.840 0.311 0.000 0.878 238 L CB 0.639 42.699 42.059 0.003 0.000 1.127 238 L HN 0.126 nan 8.230 nan 0.000 0.492 239 S N 1.537 117.330 115.700 0.156 0.000 2.548 239 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 239 S C 0.439 175.065 174.600 0.043 0.000 1.129 239 S CA -0.103 58.134 58.200 0.062 0.000 0.931 239 S CB 1.611 64.828 63.200 0.028 0.000 1.068 239 S HN 0.794 nan 8.310 nan 0.000 0.480 240 T N 0.861 115.422 114.554 0.010 0.000 3.107 240 T HA 0.367 4.717 4.350 -0.000 0.000 0.249 240 T C 1.481 176.183 174.700 0.004 0.000 1.096 240 T CA 0.575 62.678 62.100 0.004 0.000 1.012 240 T CB -0.185 68.678 68.868 -0.008 0.000 0.977 240 T HN 1.796 nan 8.240 nan 0.000 0.527 241 G N 2.139 110.941 108.800 0.004 0.000 2.162 241 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.260 241 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.260 241 G C -0.196 174.705 174.900 0.003 0.000 0.976 241 G CA 0.477 45.577 45.100 -0.000 0.000 0.655 241 G HN 0.915 nan 8.290 nan 0.000 0.533 242 D N -2.779 117.626 120.400 0.007 0.000 3.158 242 D HA 0.483 5.122 4.640 -0.000 0.000 0.314 242 D C 0.978 177.291 176.300 0.022 0.000 1.308 242 D CA -0.416 53.592 54.000 0.013 0.000 1.001 242 D CB -0.362 40.445 40.800 0.012 0.000 1.389 242 D HN -0.122 nan 8.370 nan 0.000 0.595 243 Q N -0.636 119.181 119.800 0.027 0.000 2.297 243 Q HA 0.286 4.626 4.340 -0.000 0.000 0.204 243 Q C 1.839 177.867 176.000 0.047 0.000 0.962 243 Q CA 1.659 57.486 55.803 0.039 0.000 0.879 243 Q CB -0.596 28.165 28.738 0.038 0.000 0.947 243 Q HN 0.542 nan 8.270 nan 0.000 0.462 244 A N -0.044 122.797 122.820 0.035 0.000 1.883 244 A HA 0.155 4.475 4.320 -0.000 0.000 0.217 244 A C 0.934 178.548 177.584 0.049 0.000 1.186 244 A CA 1.466 53.523 52.037 0.033 0.000 0.624 244 A CB -0.272 18.735 19.000 0.011 0.000 0.822 244 A HN 0.287 nan 8.150 nan 0.000 0.444 245 A N -1.132 121.717 122.820 0.049 0.000 2.599 245 A HA 0.566 4.886 4.320 -0.000 0.000 0.281 245 A C 0.274 177.913 177.584 0.091 0.000 1.137 245 A CA -0.480 51.622 52.037 0.109 0.000 0.767 245 A CB 0.753 19.740 19.000 -0.021 0.000 1.266 245 A HN 0.273 nan 8.150 nan 0.000 0.420 246 K N 1.592 122.050 120.400 0.096 0.000 2.432 246 K HA 0.315 4.635 4.320 -0.000 0.000 0.196 246 K C 1.165 177.657 176.600 -0.179 0.000 1.038 246 K CA 0.667 56.940 56.287 -0.024 0.000 0.986 246 K CB 0.045 32.540 32.500 -0.009 0.000 0.782 246 K HN 1.493 nan 8.250 nan 0.000 0.485 247 G N 1.980 110.549 108.800 -0.385 0.000 2.693 247 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.226 247 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.226 247 G C -0.324 174.010 174.900 -0.944 0.000 1.354 247 G CA -0.332 44.384 45.100 -0.639 0.000 0.873 247 G HN 0.263 nan 8.290 nan 0.000 0.562 248 N N -1.801 116.593 118.700 -0.510 0.000 2.714 248 N HA -0.228 4.512 4.740 -0.000 0.000 0.250 248 N C 0.971 176.192 175.510 -0.482 0.000 1.117 248 N CA 1.887 54.729 53.050 -0.347 0.000 0.719 248 N CB -1.327 37.004 38.487 -0.261 0.000 1.081 248 N HN 0.673 nan 8.380 nan 0.000 0.557 249 Y N -0.097 120.051 120.300 -0.254 0.000 2.181 249 Y HA -0.066 4.484 4.550 -0.000 0.000 0.288 249 Y C 2.605 178.338 175.900 -0.279 0.000 1.146 249 Y CA 1.521 59.486 58.100 -0.225 0.000 1.164 249 Y CB -0.749 37.610 38.460 -0.168 0.000 0.982 249 Y HN 0.248 nan 8.280 nan 0.000 0.515 250 G N 0.041 108.567 108.800 -0.457 0.000 2.422 250 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.218 250 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.218 250 G C 1.667 176.522 174.900 -0.075 0.000 1.146 250 G CA 1.011 45.972 45.100 -0.231 0.000 0.769 250 G HN 0.374 nan 8.290 nan 0.000 0.547 251 L N -0.242 120.924 121.223 -0.096 0.000 2.109 251 L HA 0.090 4.430 4.340 -0.000 0.000 0.207 251 L C 2.820 179.620 176.870 -0.116 0.000 1.086 251 L CA 0.362 55.142 54.840 -0.100 0.000 0.760 251 L CB -0.329 41.684 42.059 -0.078 0.000 0.910 251 L HN 0.179 nan 8.230 nan 0.000 0.437 252 L N -0.466 120.681 121.223 -0.126 0.000 2.141 252 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 252 L C 2.117 178.995 176.870 0.013 0.000 1.094 252 L CA 0.809 55.590 54.840 -0.099 0.000 0.763 252 L CB -0.515 41.480 42.059 -0.106 0.000 0.908 252 L HN 0.280 nan 8.230 nan 0.000 0.437 253 D N 0.190 120.622 120.400 0.052 0.000 2.117 253 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 253 D C 2.398 178.781 176.300 0.140 0.000 0.982 253 D CA 1.097 55.206 54.000 0.181 0.000 0.828 253 D CB -0.106 40.836 40.800 0.237 0.000 0.967 253 D HN 0.263 nan 8.370 nan 0.000 0.464 254 L N 0.445 121.664 121.223 -0.006 0.000 2.046 254 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 254 L C 2.513 179.325 176.870 -0.096 0.000 1.077 254 L CA 0.693 55.457 54.840 -0.127 0.000 0.747 254 L CB -0.268 41.643 42.059 -0.246 0.000 0.896 254 L HN 0.002 nan 8.230 nan 0.000 0.432 255 I N -0.513 120.039 120.570 -0.029 0.000 2.226 255 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 255 I C 2.679 178.851 176.117 0.092 0.000 1.100 255 I CA 1.025 62.350 61.300 0.043 0.000 1.374 255 I CB -0.135 37.911 38.000 0.077 0.000 1.057 255 I HN 0.308 nan 8.210 nan 0.000 0.413 256 Q N 1.372 121.244 119.800 0.120 0.000 2.119 256 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 256 Q C 2.101 178.210 176.000 0.181 0.000 0.972 256 Q CA 2.127 58.053 55.803 0.206 0.000 0.847 256 Q CB -0.282 28.619 28.738 0.271 0.000 0.903 256 Q HN 0.476 nan 8.270 nan 0.000 0.433 257 A N 0.120 122.875 122.820 -0.108 0.000 1.930 257 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 257 A C 2.095 179.645 177.584 -0.057 0.000 1.175 257 A CA 1.319 53.067 52.037 -0.481 0.000 0.627 257 A CB -0.667 17.756 19.000 -0.962 0.000 0.815 257 A HN 0.452 nan 8.150 nan 0.000 0.443 258 L N -1.222 119.992 121.223 -0.014 0.000 2.093 258 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 258 L C 2.845 179.809 176.870 0.158 0.000 1.085 258 L CA 1.167 56.047 54.840 0.066 0.000 0.755 258 L CB -0.416 41.667 42.059 0.041 0.000 0.904 258 L HN 0.346 nan 8.230 nan 0.000 0.435 259 R N -1.109 119.501 120.500 0.184 0.000 2.075 259 R HA -0.205 4.134 4.340 -0.000 0.000 0.232 259 R C 2.100 178.542 176.300 0.237 0.000 1.126 259 R CA 1.794 58.013 56.100 0.198 0.000 0.963 259 R CB -0.448 29.975 30.300 0.205 0.000 0.858 259 R HN 0.389 nan 8.270 nan 0.000 0.435 260 W N 1.543 122.922 121.300 0.132 0.000 2.358 260 W HA -0.175 4.485 4.660 -0.000 0.000 0.303 260 W C 1.891 178.504 176.519 0.156 0.000 1.208 260 W CA 1.806 59.267 57.345 0.194 0.000 1.274 260 W CB -0.241 29.336 29.460 0.196 0.000 1.138 260 W HN -0.079 nan 8.180 nan 0.000 0.515 261 T N -0.624 114.200 114.554 0.450 0.000 2.708 261 T HA -0.271 4.079 4.350 -0.000 0.000 0.266 261 T C 1.961 176.696 174.700 0.058 0.000 1.037 261 T CA 1.880 64.150 62.100 0.283 0.000 1.146 261 T CB -0.943 68.071 68.868 0.243 0.000 0.865 261 T HN 0.224 nan 8.240 nan 0.000 0.435 262 S N 0.825 116.568 115.700 0.071 0.000 2.370 262 S HA -0.165 4.304 4.470 -0.000 0.000 0.226 262 S C 1.984 176.542 174.600 -0.071 0.000 1.033 262 S CA 1.514 59.728 58.200 0.022 0.000 1.011 262 S CB -0.284 62.955 63.200 0.064 0.000 0.852 262 S HN 0.584 nan 8.310 nan 0.000 0.457 263 E N 0.067 120.208 120.200 -0.100 0.000 2.230 263 E HA 0.087 4.437 4.350 -0.000 0.000 0.192 263 E C 1.468 177.872 176.600 -0.327 0.000 0.987 263 E CA 0.584 56.878 56.400 -0.176 0.000 0.841 263 E CB 0.063 29.701 29.700 -0.103 0.000 0.783 263 E HN 0.549 nan 8.360 nan 0.000 0.481 264 N N -0.002 118.448 118.700 -0.416 0.000 2.257 264 N HA 0.026 4.766 4.740 -0.000 0.000 0.200 264 N C 1.408 176.834 175.510 -0.140 0.000 1.163 264 N CA 0.061 52.882 53.050 -0.383 0.000 0.891 264 N CB 0.592 38.591 38.487 -0.813 0.000 1.067 264 N HN 0.046 nan 8.380 nan 0.000 0.497 265 I N 2.040 122.548 120.570 -0.104 0.000 2.567 265 I HA -0.039 4.131 4.170 -0.000 0.000 0.257 265 I C 2.125 178.301 176.117 0.097 0.000 1.184 265 I CA 0.805 62.173 61.300 0.115 0.000 1.451 265 I CB -0.511 37.529 38.000 0.067 0.000 1.089 265 I HN 0.049 nan 8.210 nan 0.000 0.441 266 G N -0.311 108.386 108.800 -0.173 0.000 2.448 266 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 266 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 266 G C 1.365 176.177 174.900 -0.147 0.000 1.127 266 G CA 0.484 45.459 45.100 -0.208 0.000 0.766 266 G HN 0.377 nan 8.290 nan 0.000 0.552 267 F N -0.216 119.729 119.950 -0.008 0.000 2.451 267 F HA 0.228 4.755 4.527 -0.000 0.000 0.299 267 F C 1.616 177.241 175.800 -0.292 0.000 1.101 267 F CA -0.023 57.872 58.000 -0.175 0.000 1.436 267 F CB -0.375 38.444 39.000 -0.301 0.000 1.074 267 F HN 0.113 nan 8.300 nan 0.000 0.553 268 F N -0.863 119.136 119.950 0.081 0.000 2.695 268 F HA 0.401 4.927 4.527 -0.000 0.000 0.303 268 F C 1.782 177.619 175.800 0.062 0.000 1.091 268 F CA 0.455 58.478 58.000 0.039 0.000 1.300 268 F CB 0.138 39.134 39.000 -0.006 0.000 1.071 268 F HN 0.006 nan 8.300 nan 0.000 0.578 269 G N 0.438 109.347 108.800 0.182 0.000 2.144 269 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 269 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 269 G C 0.516 175.481 174.900 0.108 0.000 0.988 269 G CA -0.332 44.842 45.100 0.122 0.000 0.659 269 G HN 0.684 nan 8.290 nan 0.000 0.522 270 G N -0.609 108.261 108.800 0.118 0.000 2.476 270 G HA2 0.495 4.455 3.960 -0.000 0.000 0.286 270 G HA3 0.495 4.455 3.960 -0.000 0.000 0.286 270 G C -0.827 174.092 174.900 0.032 0.000 1.177 270 G CA 0.178 45.328 45.100 0.084 0.000 0.870 270 G HN 0.209 nan 8.290 nan 0.000 0.528 271 D N 0.975 121.392 120.400 0.029 0.000 2.412 271 D HA 0.291 4.931 4.640 -0.000 0.000 0.224 271 D C -1.156 175.150 176.300 0.010 0.000 1.093 271 D CA -2.351 51.654 54.000 0.008 0.000 0.850 271 D CB 1.939 42.745 40.800 0.009 0.000 1.046 271 D HN 0.063 nan 8.370 nan 0.000 0.507 272 P HA -0.056 nan 4.420 nan 0.000 0.234 272 P C 1.196 178.506 177.300 0.018 0.000 1.167 272 P CA 0.426 63.528 63.100 0.003 0.000 0.763 272 P CB 0.467 32.146 31.700 -0.034 0.000 0.835 273 L N -1.124 120.101 121.223 0.005 0.000 2.592 273 L HA 0.151 4.491 4.340 -0.000 0.000 0.227 273 L C 1.298 178.172 176.870 0.007 0.000 1.127 273 L CA 0.282 55.124 54.840 0.003 0.000 0.884 273 L CB -0.087 41.965 42.059 -0.012 0.000 1.065 273 L HN -0.173 nan 8.230 nan 0.000 0.457 274 R N 0.712 121.222 120.500 0.016 0.000 2.653 274 R HA 0.431 4.771 4.340 -0.000 0.000 0.269 274 R C -0.845 175.478 176.300 0.037 0.000 1.603 274 R CA -0.133 55.971 56.100 0.008 0.000 1.671 274 R CB 1.028 31.320 30.300 -0.014 0.000 1.300 274 R HN 0.099 nan 8.270 nan 0.000 0.668 275 I N 1.056 121.676 120.570 0.084 0.000 2.354 275 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 275 I C 0.039 176.251 176.117 0.159 0.000 0.989 275 I CA -0.388 60.987 61.300 0.125 0.000 1.188 275 I CB 2.175 40.278 38.000 0.172 0.000 1.342 275 I HN 0.092 nan 8.210 nan 0.000 0.457 276 T N 5.947 120.571 114.554 0.117 0.000 2.792 276 T HA 0.429 4.779 4.350 -0.000 0.000 0.280 276 T C -0.281 174.507 174.700 0.148 0.000 0.990 276 T CA -0.530 61.646 62.100 0.127 0.000 0.960 276 T CB 1.713 70.612 68.868 0.051 0.000 0.939 276 T HN 0.390 nan 8.240 nan 0.000 0.439 277 V N 2.448 122.423 119.914 0.102 0.000 2.472 277 V HA 0.938 5.058 4.120 -0.000 0.000 0.290 277 V C -0.642 175.584 176.094 0.219 0.000 1.037 277 V CA -1.047 61.275 62.300 0.036 0.000 0.908 277 V CB 0.464 32.056 31.823 -0.386 0.000 0.985 277 V HN 0.854 nan 8.190 nan 0.000 0.454 278 F N 1.459 121.366 119.950 -0.072 0.000 2.613 278 F HA 1.047 5.574 4.527 -0.000 0.000 0.310 278 F C -0.097 175.576 175.800 -0.211 0.000 1.085 278 F CA -0.393 57.595 58.000 -0.020 0.000 0.945 278 F CB 2.026 41.134 39.000 0.180 0.000 1.298 278 F HN 1.004 nan 8.300 nan 0.000 0.455 279 G N 0.553 109.227 108.800 -0.211 0.000 2.632 279 G HA2 0.468 4.428 3.960 -0.000 0.000 0.292 279 G HA3 0.468 4.428 3.960 -0.000 0.000 0.292 279 G C -2.338 172.500 174.900 -0.103 0.000 1.465 279 G CA -0.786 43.971 45.100 -0.572 0.000 0.824 279 G HN 0.844 nan 8.290 nan 0.000 0.509 280 S N -0.671 115.010 115.700 -0.032 0.000 2.532 280 S HA 0.801 5.271 4.470 -0.000 0.000 0.301 280 S C 1.049 175.701 174.600 0.086 0.000 1.083 280 S CA 1.321 59.593 58.200 0.119 0.000 1.025 280 S CB 0.991 64.317 63.200 0.211 0.000 1.056 280 S HN 2.661 nan 8.310 nan 0.000 0.494 281 G N 2.976 111.900 108.800 0.206 0.000 2.583 281 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 281 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 281 G C 1.123 176.034 174.900 0.018 0.000 1.203 281 G CA 0.422 45.695 45.100 0.288 0.000 0.987 281 G HN 1.749 nan 8.290 nan 0.000 0.554 282 A N -0.112 122.597 122.820 -0.185 0.000 2.070 282 A HA 0.263 4.583 4.320 -0.000 0.000 0.220 282 A C 2.840 180.230 177.584 -0.324 0.000 1.159 282 A CA 2.491 54.253 52.037 -0.458 0.000 0.656 282 A CB -1.025 17.423 19.000 -0.919 0.000 0.800 282 A HN 2.172 nan 8.150 nan 0.000 0.453 283 G N -0.487 108.172 108.800 -0.235 0.000 2.408 283 G HA2 0.052 4.012 3.960 -0.000 0.000 0.217 283 G HA3 0.052 4.012 3.960 -0.000 0.000 0.217 283 G C 1.464 176.226 174.900 -0.231 0.000 1.150 283 G CA 1.113 46.041 45.100 -0.288 0.000 0.776 283 G HN 0.648 nan 8.290 nan 0.000 0.542 284 G N 0.579 109.306 108.800 -0.121 0.000 2.408 284 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 284 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 284 G C 2.080 176.953 174.900 -0.046 0.000 1.150 284 G CA 1.323 46.391 45.100 -0.053 0.000 0.776 284 G HN 0.406 nan 8.290 nan 0.000 0.542 285 S N -0.180 115.496 115.700 -0.040 0.000 2.368 285 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 285 S C 2.439 177.036 174.600 -0.004 0.000 1.030 285 S CA 1.160 59.363 58.200 0.005 0.000 0.999 285 S CB -0.486 62.745 63.200 0.052 0.000 0.844 285 S HN 0.517 nan 8.310 nan 0.000 0.459 286 C N 1.045 120.317 119.300 -0.047 0.000 2.429 286 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 286 C C 2.663 177.572 174.990 -0.136 0.000 1.262 286 C CA 0.394 59.356 59.018 -0.092 0.000 1.733 286 C CB -1.316 26.295 27.740 -0.216 0.000 2.010 286 C HN 0.405 nan 8.230 nan 0.000 0.483 287 V N 1.564 121.382 119.914 -0.160 0.000 2.287 287 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 287 V C 1.982 178.019 176.094 -0.096 0.000 1.053 287 V CA 2.542 64.743 62.300 -0.166 0.000 1.027 287 V CB -0.864 30.875 31.823 -0.141 0.000 0.646 287 V HN 0.589 nan 8.190 nan 0.000 0.447 288 N N -0.160 118.506 118.700 -0.056 0.000 2.142 288 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 288 N C 1.764 177.274 175.510 0.000 0.000 1.023 288 N CA 1.105 54.143 53.050 -0.020 0.000 0.852 288 N CB -0.249 38.237 38.487 -0.002 0.000 0.998 288 N HN 0.362 nan 8.380 nan 0.000 0.424 289 L N 0.527 121.745 121.223 -0.009 0.000 2.083 289 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 289 L C 1.968 178.850 176.870 0.020 0.000 1.083 289 L CA 0.854 55.694 54.840 -0.000 0.000 0.752 289 L CB -0.401 41.643 42.059 -0.024 0.000 0.899 289 L HN 0.251 nan 8.230 nan 0.000 0.433 290 L N -0.413 120.813 121.223 0.005 0.000 2.083 290 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 290 L C 2.726 179.711 176.870 0.192 0.000 1.083 290 L CA 1.814 56.696 54.840 0.069 0.000 0.752 290 L CB -0.942 41.107 42.059 -0.017 0.000 0.899 290 L HN 0.470 nan 8.230 nan 0.000 0.433 291 T N -2.749 111.885 114.554 0.134 0.000 3.051 291 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 291 T C 1.495 176.351 174.700 0.260 0.000 1.127 291 T CA 0.670 62.850 62.100 0.133 0.000 1.107 291 T CB -0.198 68.652 68.868 -0.031 0.000 0.898 291 T HN 0.291 nan 8.240 nan 0.000 0.517 292 L N 0.662 121.994 121.223 0.182 0.000 2.640 292 L HA 0.359 4.699 4.340 -0.000 0.000 0.230 292 L C 1.131 178.097 176.870 0.161 0.000 1.123 292 L CA -0.322 54.628 54.840 0.183 0.000 0.900 292 L CB 0.252 42.385 42.059 0.123 0.000 1.146 292 L HN 0.169 nan 8.230 nan 0.000 0.484 293 S N -0.676 115.121 115.700 0.161 0.000 2.508 293 S HA 0.153 4.623 4.470 -0.000 0.000 0.284 293 S C 1.053 175.755 174.600 0.171 0.000 1.192 293 S CA -0.568 57.716 58.200 0.140 0.000 1.070 293 S CB 0.779 64.037 63.200 0.098 0.000 1.004 293 S HN 0.515 nan 8.310 nan 0.000 0.493 294 H N 3.603 122.785 119.070 0.186 0.000 2.521 294 H HA 0.047 4.603 4.556 -0.000 0.000 0.286 294 H C 0.806 176.175 175.328 0.067 0.000 1.034 294 H CA 1.434 57.535 56.048 0.089 0.000 1.278 294 H CB -0.474 29.293 29.762 0.008 0.000 1.386 294 H HN 0.707 nan 8.280 nan 0.000 0.567 295 Y N 0.983 121.077 120.300 -0.343 0.000 2.497 295 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 295 Y C 1.120 177.048 175.900 0.047 0.000 1.137 295 Y CA 0.904 58.911 58.100 -0.156 0.000 1.285 295 Y CB 0.193 38.538 38.460 -0.191 0.000 0.991 295 Y HN 0.157 nan 8.280 nan 0.000 0.556 296 S N 2.284 118.123 115.700 0.232 0.000 4.087 296 S HA 0.027 4.497 4.470 -0.000 0.000 0.213 296 S C 0.326 175.029 174.600 0.171 0.000 1.415 296 S CA -0.656 57.707 58.200 0.271 0.000 0.893 296 S CB -0.835 62.590 63.200 0.374 0.000 1.529 296 S HN 0.334 nan 8.310 nan 0.000 0.457 307 G N 2.454 111.201 108.800 -0.088 0.000 2.241 307 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 307 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 307 G C 0.509 175.421 174.900 0.020 0.000 0.998 307 G CA 0.354 45.431 45.100 -0.039 0.000 0.621 307 G HN 0.505 nan 8.290 nan 0.000 0.519 308 L N 0.749 122.004 121.223 0.053 0.000 1.970 308 L HA 0.370 4.710 4.340 -0.000 0.000 0.212 308 L C 1.206 178.248 176.870 0.287 0.000 1.071 308 L CA 2.787 57.733 54.840 0.176 0.000 0.751 308 L CB -0.534 41.686 42.059 0.268 0.000 0.889 308 L HN 0.776 nan 8.230 nan 0.000 0.432 309 F N -4.197 115.849 119.950 0.160 0.000 2.629 309 F HA 0.626 5.153 4.527 -0.000 0.000 0.316 309 F C 0.542 176.482 175.800 0.234 0.000 1.081 309 F CA -0.880 57.214 58.000 0.155 0.000 0.954 309 F CB 0.998 40.070 39.000 0.121 0.000 1.337 309 F HN -0.244 nan 8.300 nan 0.000 0.474 310 Q N 0.202 120.172 119.800 0.283 0.000 2.353 310 Q HA 0.398 4.738 4.340 -0.000 0.000 0.240 310 Q C -0.458 175.696 176.000 0.256 0.000 0.868 310 Q CA 0.480 56.382 55.803 0.165 0.000 0.944 310 Q CB 0.679 29.445 28.738 0.045 0.000 1.104 310 Q HN 0.651 nan 8.270 nan 0.000 0.531 311 R N -0.693 119.987 120.500 0.300 0.000 2.836 311 R HA 0.887 5.227 4.340 -0.000 0.000 0.269 311 R C -1.374 175.114 176.300 0.313 0.000 1.010 311 R CA -0.929 55.301 56.100 0.217 0.000 0.930 311 R CB 1.886 32.100 30.300 -0.143 0.000 1.218 311 R HN -0.016 nan 8.270 nan 0.000 0.473 312 A N 1.774 124.767 122.820 0.288 0.000 2.486 312 A HA 0.706 5.026 4.320 -0.000 0.000 0.300 312 A C -1.043 176.620 177.584 0.132 0.000 1.048 312 A CA -0.717 51.422 52.037 0.170 0.000 0.696 312 A CB 1.237 20.254 19.000 0.028 0.000 1.278 312 A HN 0.629 nan 8.150 nan 0.000 0.405 313 I N 1.778 122.402 120.570 0.090 0.000 2.439 313 I HA 0.553 4.723 4.170 -0.000 0.000 0.285 313 I C 0.212 176.371 176.117 0.069 0.000 1.021 313 I CA -0.461 60.832 61.300 -0.012 0.000 1.091 313 I CB 2.029 39.998 38.000 -0.051 0.000 1.242 313 I HN 0.727 nan 8.210 nan 0.000 0.439 314 A N 6.365 129.195 122.820 0.016 0.000 2.293 314 A HA 0.577 4.897 4.320 -0.000 0.000 0.312 314 A C -0.532 177.107 177.584 0.093 0.000 1.309 314 A CA -0.513 51.548 52.037 0.039 0.000 0.839 314 A CB 0.502 19.496 19.000 -0.011 0.000 1.155 314 A HN 0.721 nan 8.150 nan 0.000 0.501 315 Q N 1.689 121.603 119.800 0.190 0.000 2.322 315 Q HA 0.444 4.784 4.340 -0.000 0.000 0.256 315 Q C 0.024 176.156 176.000 0.220 0.000 0.960 315 Q CA -0.397 55.570 55.803 0.274 0.000 0.934 315 Q CB 1.009 29.970 28.738 0.371 0.000 1.200 315 Q HN 0.815 nan 8.270 nan 0.000 0.435 316 S N 1.246 117.063 115.700 0.195 0.000 3.559 316 S HA -0.162 4.308 4.470 -0.000 0.000 0.369 316 S C 0.000 174.912 174.600 0.520 0.000 0.987 316 S CA 0.541 58.953 58.200 0.352 0.000 1.187 316 S CB -1.168 62.216 63.200 0.305 0.000 0.914 316 S HN 0.963 nan 8.310 nan 0.000 0.480 317 G N -0.048 108.934 108.800 0.303 0.000 2.717 317 G HA2 0.599 4.559 3.960 -0.000 0.000 0.300 317 G HA3 0.599 4.559 3.960 -0.000 0.000 0.300 317 G C -0.755 174.203 174.900 0.096 0.000 1.424 317 G CA 0.182 45.405 45.100 0.205 0.000 1.033 317 G HN 0.783 nan 8.290 nan 0.000 0.577 318 T N -1.454 113.136 114.554 0.060 0.000 2.804 318 T HA 0.735 5.084 4.350 -0.000 0.000 0.290 318 T C 0.881 175.596 174.700 0.025 0.000 1.099 318 T CA 0.211 62.328 62.100 0.029 0.000 1.011 318 T CB 1.809 70.685 68.868 0.012 0.000 1.291 318 T HN 1.557 nan 8.240 nan 0.000 0.523 319 A N -0.149 122.683 122.820 0.019 0.000 2.308 319 A HA 0.476 4.796 4.320 -0.000 0.000 0.217 319 A C 1.559 179.153 177.584 0.018 0.000 1.216 319 A CA -0.201 51.851 52.037 0.025 0.000 0.864 319 A CB -0.719 18.292 19.000 0.019 0.000 0.902 319 A HN 0.731 nan 8.150 nan 0.000 0.499 320 L N 0.267 121.482 121.223 -0.013 0.000 2.616 320 L HA 0.116 4.456 4.340 -0.000 0.000 0.229 320 L C 1.032 177.823 176.870 -0.132 0.000 1.110 320 L CA 0.138 54.953 54.840 -0.043 0.000 0.884 320 L CB -0.003 42.029 42.059 -0.044 0.000 1.115 320 L HN 0.410 nan 8.230 nan 0.000 0.481 321 S N -0.581 115.010 115.700 -0.182 0.000 2.600 321 S HA 0.049 4.519 4.470 -0.000 0.000 0.265 321 S C 1.453 175.819 174.600 -0.389 0.000 1.325 321 S CA -0.059 57.897 58.200 -0.407 0.000 1.002 321 S CB 1.341 64.219 63.200 -0.535 0.000 0.921 321 S HN 0.290 nan 8.310 nan 0.000 0.554 322 S N -0.115 115.194 115.700 -0.652 0.000 2.419 322 S HA -0.123 4.347 4.470 -0.000 0.000 0.233 322 S C 0.992 175.404 174.600 -0.313 0.000 1.016 322 S CA 0.888 58.756 58.200 -0.554 0.000 0.974 322 S CB -0.818 61.869 63.200 -0.855 0.000 0.786 322 S HN 1.010 nan 8.310 nan 0.000 0.492 323 W N 0.531 121.697 121.300 -0.222 0.000 3.102 323 W HA 0.845 5.505 4.660 0.000 0.000 0.401 323 W C 1.378 177.890 176.519 -0.011 0.000 1.070 323 W CA -1.303 55.973 57.345 -0.115 0.000 1.921 323 W CB -0.793 28.579 29.460 -0.147 0.000 1.118 323 W HN 0.235 nan 8.180 nan 0.000 0.647 324 A N 0.322 123.320 122.820 0.297 0.000 1.975 324 A HA 0.352 4.672 4.320 -0.000 0.000 0.215 324 A C 0.547 178.212 177.584 0.136 0.000 1.170 324 A CA 1.008 53.205 52.037 0.266 0.000 0.656 324 A CB -0.117 18.968 19.000 0.142 0.000 0.821 324 A HN 0.039 nan 8.150 nan 0.000 0.449 325 V N -0.467 119.481 119.914 0.057 0.000 2.876 325 V HA 0.466 4.586 4.120 -0.000 0.000 0.312 325 V C -0.204 175.815 176.094 -0.124 0.000 1.085 325 V CA -0.600 61.597 62.300 -0.170 0.000 0.945 325 V CB 1.901 33.492 31.823 -0.386 0.000 1.017 325 V HN 0.208 nan 8.190 nan 0.000 0.428 326 S N 2.556 118.115 115.700 -0.236 0.000 2.399 326 S HA 0.432 4.902 4.470 -0.000 0.000 0.301 326 S C 0.298 174.803 174.600 -0.158 0.000 1.093 326 S CA -0.325 57.813 58.200 -0.103 0.000 1.077 326 S CB -0.096 63.029 63.200 -0.124 0.000 0.980 326 S HN 0.490 nan 8.310 nan 0.000 0.494 327 F N 2.679 122.635 119.950 0.010 0.000 2.664 327 F HA 0.243 4.770 4.527 0.000 0.000 0.296 327 F C 1.693 177.491 175.800 -0.004 0.000 1.125 327 F CA 0.167 58.164 58.000 -0.004 0.000 1.444 327 F CB 0.314 39.303 39.000 -0.019 0.000 1.114 327 F HN 0.570 nan 8.300 nan 0.000 0.576 328 Q N 1.032 120.938 119.800 0.177 0.000 2.628 328 Q HA 0.148 4.488 4.340 -0.000 0.000 0.397 328 Q C -1.835 174.209 176.000 0.072 0.000 0.916 328 Q CA -1.480 54.370 55.803 0.077 0.000 1.071 328 Q CB 0.527 29.268 28.738 0.006 0.000 1.367 328 Q HN 0.121 nan 8.270 nan 0.000 0.404 329 P HA -0.248 nan 4.420 nan 0.000 0.215 329 P C 1.157 178.481 177.300 0.041 0.000 1.153 329 P CA 1.596 64.736 63.100 0.068 0.000 0.853 329 P CB 0.359 32.081 31.700 0.037 0.000 0.788 330 A N 0.993 123.812 122.820 -0.001 0.000 1.908 330 A HA -0.224 4.095 4.320 -0.000 0.000 0.218 330 A C 2.463 180.008 177.584 -0.067 0.000 1.181 330 A CA 2.354 54.380 52.037 -0.018 0.000 0.627 330 A CB -1.429 17.555 19.000 -0.025 0.000 0.818 330 A HN 0.210 nan 8.150 nan 0.000 0.445 331 K N -1.585 118.715 120.400 -0.167 0.000 2.044 331 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 331 K C 1.793 178.175 176.600 -0.363 0.000 1.049 331 K CA 2.082 58.179 56.287 -0.317 0.000 0.927 331 K CB -0.389 31.797 32.500 -0.524 0.000 0.713 331 K HN 0.517 nan 8.250 nan 0.000 0.443 332 Y N 0.207 120.449 120.300 -0.097 0.000 2.373 332 Y HA 0.030 4.580 4.550 -0.000 0.000 0.293 332 Y C 2.353 178.270 175.900 0.028 0.000 1.129 332 Y CA 0.770 58.776 58.100 -0.157 0.000 1.226 332 Y CB -0.491 37.659 38.460 -0.517 0.000 1.000 332 Y HN 0.204 nan 8.280 nan 0.000 0.549 333 A N 0.421 123.355 122.820 0.190 0.000 1.902 333 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 333 A C 2.277 179.949 177.584 0.147 0.000 1.181 333 A CA 1.604 53.787 52.037 0.242 0.000 0.623 333 A CB -0.465 18.615 19.000 0.134 0.000 0.818 333 A HN 0.382 nan 8.150 nan 0.000 0.443 334 R N -0.783 119.758 120.500 0.069 0.000 2.115 334 R HA 0.101 4.440 4.340 -0.000 0.000 0.226 334 R C 1.925 178.261 176.300 0.060 0.000 1.100 334 R CA 1.148 57.274 56.100 0.043 0.000 0.980 334 R CB -0.346 29.954 30.300 0.000 0.000 0.875 334 R HN 0.560 nan 8.270 nan 0.000 0.445 335 I N 0.897 121.510 120.570 0.071 0.000 2.252 335 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 335 I C 2.422 178.627 176.117 0.147 0.000 1.102 335 I CA 0.825 62.181 61.300 0.094 0.000 1.385 335 I CB -0.221 37.846 38.000 0.111 0.000 1.064 335 I HN 0.217 nan 8.210 nan 0.000 0.414 336 L N 1.294 122.652 121.223 0.224 0.000 2.017 336 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 336 L C 2.699 179.654 176.870 0.141 0.000 1.073 336 L CA 2.413 57.393 54.840 0.233 0.000 0.745 336 L CB -1.029 41.238 42.059 0.348 0.000 0.894 336 L HN 0.226 nan 8.230 nan 0.000 0.432 337 A N -0.582 122.308 122.820 0.117 0.000 1.908 337 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 337 A C 2.208 179.830 177.584 0.064 0.000 1.181 337 A CA 2.396 54.480 52.037 0.078 0.000 0.627 337 A CB -1.117 17.918 19.000 0.057 0.000 0.818 337 A HN 0.527 nan 8.150 nan 0.000 0.445 338 T N 0.004 114.596 114.554 0.062 0.000 2.720 338 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 338 T C 1.858 176.590 174.700 0.053 0.000 1.037 338 T CA 1.830 63.959 62.100 0.049 0.000 1.144 338 T CB -0.223 68.672 68.868 0.044 0.000 0.864 338 T HN 0.571 nan 8.240 nan 0.000 0.444 339 K N 0.879 121.320 120.400 0.068 0.000 2.211 339 K HA -0.006 4.314 4.320 -0.000 0.000 0.203 339 K C 2.033 178.666 176.600 0.055 0.000 1.050 339 K CA 1.037 57.363 56.287 0.065 0.000 0.945 339 K CB -0.018 32.532 32.500 0.084 0.000 0.732 339 K HN 0.399 nan 8.250 nan 0.000 0.451 340 V N -3.717 116.231 119.914 0.057 0.000 3.578 340 V HA 0.398 4.518 4.120 -0.000 0.000 0.290 340 V C 0.740 176.857 176.094 0.038 0.000 1.376 340 V CA 0.191 62.520 62.300 0.047 0.000 1.083 340 V CB 0.037 31.893 31.823 0.054 0.000 0.911 340 V HN 0.309 nan 8.190 nan 0.000 0.433 341 G N -0.363 108.459 108.800 0.038 0.000 2.149 341 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.235 341 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.235 341 G C 0.254 175.172 174.900 0.031 0.000 1.018 341 G CA 0.192 45.310 45.100 0.030 0.000 0.728 341 G HN 0.663 nan 8.290 nan 0.000 0.508 342 c N -0.368 118.254 118.600 0.037 0.000 3.243 342 c HA 0.335 4.905 4.570 -0.000 0.000 0.286 342 c C 1.156 175.264 174.090 0.031 0.000 1.373 342 c CA -0.542 55.808 56.329 0.036 0.000 1.749 342 c CB -0.754 41.783 42.510 0.045 0.000 2.313 342 c HN 0.627 nan 8.230 nan 0.000 0.644 343 N N 2.045 120.763 118.700 0.030 0.000 2.671 343 N HA 0.230 4.970 4.740 -0.000 0.000 0.274 343 N C -0.001 175.520 175.510 0.018 0.000 1.188 343 N CA 0.236 53.301 53.050 0.025 0.000 1.065 343 N CB 0.292 38.794 38.487 0.025 0.000 1.415 343 N HN 0.443 nan 8.380 nan 0.000 0.511 344 V N 0.098 120.021 119.914 0.016 0.000 3.096 344 V HA 0.486 4.606 4.120 -0.000 0.000 0.319 344 V C 1.465 177.564 176.094 0.009 0.000 1.082 344 V CA -0.635 61.672 62.300 0.012 0.000 1.022 344 V CB 1.107 32.938 31.823 0.013 0.000 1.103 344 V HN 0.403 nan 8.190 nan 0.000 0.455 345 S N 0.030 115.734 115.700 0.008 0.000 2.348 345 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 345 S C 1.009 175.612 174.600 0.005 0.000 1.033 345 S CA 1.539 59.742 58.200 0.005 0.000 1.010 345 S CB -0.592 62.611 63.200 0.005 0.000 0.891 345 S HN 1.046 nan 8.310 nan 0.000 0.442 346 D N 0.831 121.235 120.400 0.007 0.000 2.371 346 D HA 0.037 4.677 4.640 -0.000 0.000 0.256 346 D C 1.354 177.658 176.300 0.007 0.000 1.193 346 D CA 0.671 54.676 54.000 0.007 0.000 0.881 346 D CB 1.562 42.368 40.800 0.009 0.000 1.143 346 D HN 0.524 nan 8.370 nan 0.000 0.473 347 T N 0.683 115.240 114.554 0.006 0.000 2.833 347 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 347 T C 1.995 176.697 174.700 0.004 0.000 1.054 347 T CA 0.783 62.884 62.100 0.002 0.000 1.135 347 T CB -0.226 68.643 68.868 0.001 0.000 0.869 347 T HN 0.267 nan 8.240 nan 0.000 0.466 348 V N 1.796 121.717 119.914 0.010 0.000 2.358 348 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 348 V C 2.762 178.866 176.094 0.017 0.000 1.047 348 V CA 1.903 64.212 62.300 0.015 0.000 1.035 348 V CB -0.660 31.174 31.823 0.018 0.000 0.658 348 V HN 0.558 nan 8.190 nan 0.000 0.452 349 E N -0.173 120.036 120.200 0.015 0.000 2.150 349 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 349 E C 2.186 178.797 176.600 0.020 0.000 0.985 349 E CA 1.109 57.520 56.400 0.017 0.000 0.814 349 E CB -0.124 29.585 29.700 0.015 0.000 0.752 349 E HN 0.548 nan 8.360 nan 0.000 0.466 350 L N 0.631 121.862 121.223 0.014 0.000 2.017 350 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 350 L C 2.243 179.121 176.870 0.013 0.000 1.073 350 L CA 1.045 55.893 54.840 0.013 0.000 0.745 350 L CB -0.054 42.007 42.059 0.004 0.000 0.894 350 L HN -0.005 nan 8.230 nan 0.000 0.432 351 V N 0.159 120.073 119.914 -0.001 0.000 2.358 351 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 351 V C 2.390 178.534 176.094 0.083 0.000 1.047 351 V CA 2.008 64.307 62.300 -0.002 0.000 1.035 351 V CB -0.615 31.192 31.823 -0.027 0.000 0.658 351 V HN 0.501 nan 8.190 nan 0.000 0.452 352 E N -0.866 119.370 120.200 0.060 0.000 2.110 352 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 352 E C 2.271 178.909 176.600 0.063 0.000 0.988 352 E CA 1.612 58.048 56.400 0.061 0.000 0.804 352 E CB -0.373 29.348 29.700 0.036 0.000 0.745 352 E HN 0.674 nan 8.360 nan 0.000 0.458 353 c N 0.796 119.430 118.600 0.056 0.000 2.446 353 c HA -0.054 4.516 4.570 -0.000 0.000 0.277 353 c C 2.525 176.662 174.090 0.079 0.000 1.275 353 c CA 0.400 56.761 56.329 0.053 0.000 1.727 353 c CB -0.951 41.584 42.510 0.042 0.000 2.010 353 c HN 0.370 nan 8.230 nan 0.000 0.486 354 L N 0.330 121.623 121.223 0.117 0.000 2.131 354 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 354 L C 2.742 179.748 176.870 0.227 0.000 1.092 354 L CA 1.495 56.450 54.840 0.192 0.000 0.759 354 L CB -0.751 41.456 42.059 0.246 0.000 0.903 354 L HN 0.473 nan 8.230 nan 0.000 0.435 355 Q N -0.377 119.548 119.800 0.208 0.000 2.436 355 Q HA -0.116 4.224 4.340 -0.000 0.000 0.209 355 Q C 1.718 177.732 176.000 0.023 0.000 0.965 355 Q CA 0.644 56.501 55.803 0.089 0.000 0.910 355 Q CB 0.196 28.982 28.738 0.079 0.000 0.980 355 Q HN 0.317 nan 8.270 nan 0.000 0.491 356 K N 0.128 120.552 120.400 0.040 0.000 2.356 356 K HA 0.084 4.404 4.320 -0.000 0.000 0.195 356 K C 0.270 176.878 176.600 0.012 0.000 1.037 356 K CA 0.305 56.602 56.287 0.017 0.000 1.014 356 K CB 0.449 32.960 32.500 0.019 0.000 0.815 356 K HN 0.001 nan 8.250 nan 0.000 0.507 357 K N 1.889 122.305 120.400 0.027 0.000 2.326 357 K HA 0.197 4.517 4.320 -0.000 0.000 0.275 357 K C -2.435 174.163 176.600 -0.004 0.000 1.018 357 K CA -1.992 54.305 56.287 0.016 0.000 0.962 357 K CB -0.046 32.478 32.500 0.040 0.000 0.953 357 K HN -0.121 nan 8.250 nan 0.000 0.475 358 P HA -0.014 nan 4.420 nan 0.000 0.268 358 P C 0.469 177.713 177.300 -0.093 0.000 1.204 358 P CA -0.060 62.978 63.100 -0.102 0.000 0.768 358 P CB 0.145 31.754 31.700 -0.152 0.000 0.842 359 Y N 2.865 123.139 120.300 -0.045 0.000 2.207 359 Y HA -0.210 4.340 4.550 -0.000 0.000 0.287 359 Y C 1.785 177.667 175.900 -0.029 0.000 1.156 359 Y CA 1.457 59.526 58.100 -0.052 0.000 1.182 359 Y CB -0.941 37.475 38.460 -0.073 0.000 0.979 359 Y HN 0.097 nan 8.280 nan 0.000 0.521 360 K N 0.913 121.077 120.400 -0.393 0.000 2.103 360 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 360 K C 2.035 178.608 176.600 -0.045 0.000 1.048 360 K CA 1.708 57.895 56.287 -0.167 0.000 0.930 360 K CB -0.369 31.953 32.500 -0.297 0.000 0.716 360 K HN 0.585 nan 8.250 nan 0.000 0.444 361 E N 0.722 120.886 120.200 -0.061 0.000 2.077 361 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 361 E C 1.964 178.580 176.600 0.026 0.000 0.989 361 E CA 1.171 57.563 56.400 -0.014 0.000 0.800 361 E CB -0.147 29.543 29.700 -0.017 0.000 0.746 361 E HN 0.253 nan 8.360 nan 0.000 0.452 362 L N -0.559 120.691 121.223 0.044 0.000 2.109 362 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 362 L C 2.419 179.314 176.870 0.043 0.000 1.086 362 L CA 0.672 55.544 54.840 0.054 0.000 0.760 362 L CB -0.431 41.673 42.059 0.075 0.000 0.910 362 L HN 0.076 nan 8.230 nan 0.000 0.437 363 V N -0.260 119.694 119.914 0.067 0.000 2.358 363 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 363 V C 1.762 177.895 176.094 0.065 0.000 1.047 363 V CA 1.713 64.055 62.300 0.070 0.000 1.035 363 V CB -0.471 31.423 31.823 0.119 0.000 0.658 363 V HN 0.411 nan 8.190 nan 0.000 0.452 364 D N -0.740 119.695 120.400 0.057 0.000 2.363 364 D HA -0.008 4.632 4.640 -0.000 0.000 0.226 364 D C 1.027 177.362 176.300 0.059 0.000 1.020 364 D CA 0.302 54.334 54.000 0.052 0.000 0.892 364 D CB -0.067 40.754 40.800 0.035 0.000 0.900 364 D HN 0.408 nan 8.370 nan 0.000 0.531 365 Q N 0.992 120.834 119.800 0.070 0.000 2.373 365 Q HA 0.096 4.436 4.340 -0.000 0.000 0.255 365 Q C -0.246 175.818 176.000 0.107 0.000 0.980 365 Q CA 0.234 56.089 55.803 0.087 0.000 0.882 365 Q CB 0.625 29.425 28.738 0.104 0.000 1.249 365 Q HN 0.023 nan 8.270 nan 0.000 0.438 366 D N 1.559 122.020 120.400 0.101 0.000 2.456 366 D HA 0.207 4.847 4.640 -0.000 0.000 0.219 366 D C -0.781 175.596 176.300 0.128 0.000 1.126 366 D CA -0.136 53.926 54.000 0.102 0.000 0.890 366 D CB 0.710 41.556 40.800 0.077 0.000 1.025 366 D HN 0.043 nan 8.370 nan 0.000 0.511 367 V N 3.981 123.993 119.914 0.164 0.000 2.293 367 V HA 0.123 4.243 4.120 -0.000 0.000 0.275 367 V C 0.104 176.248 176.094 0.084 0.000 1.021 367 V CA -0.799 61.611 62.300 0.182 0.000 0.815 367 V CB 1.087 33.106 31.823 0.326 0.000 1.025 367 V HN 0.251 nan 8.190 nan 0.000 0.448 368 Q N 6.570 126.419 119.800 0.081 0.000 2.294 368 Q HA 0.415 4.755 4.340 -0.000 0.000 0.257 368 Q C -2.129 173.878 176.000 0.012 0.000 0.955 368 Q CA -1.385 54.438 55.803 0.035 0.000 0.936 368 Q CB 1.995 30.769 28.738 0.059 0.000 1.188 368 Q HN 0.494 nan 8.270 nan 0.000 0.420 369 P HA 0.379 nan 4.420 nan 0.000 0.287 369 P C -0.954 176.365 177.300 0.032 0.000 1.296 369 P CA -0.627 62.374 63.100 -0.165 0.000 0.811 369 P CB 0.819 32.317 31.700 -0.337 0.000 1.211 370 A N 0.910 123.781 122.820 0.084 0.000 2.425 370 A HA 0.166 4.486 4.320 -0.000 0.000 0.242 370 A C 0.687 178.339 177.584 0.113 0.000 1.077 370 A CA -0.320 51.763 52.037 0.077 0.000 0.781 370 A CB -0.266 18.720 19.000 -0.023 0.000 1.020 370 A HN 0.413 nan 8.150 nan 0.000 0.494 371 R N 0.465 120.980 120.500 0.024 0.000 2.640 371 R HA 0.078 4.417 4.340 -0.000 0.000 0.270 371 R C -0.587 175.666 176.300 -0.077 0.000 1.024 371 R CA 0.773 56.746 56.100 -0.212 0.000 1.085 371 R CB -0.200 29.798 30.300 -0.503 0.000 0.963 371 R HN 0.824 nan 8.270 nan 0.000 0.426 372 Y N -2.188 118.279 120.300 0.279 0.000 4.907 372 Y HA -0.294 4.256 4.550 -0.000 0.000 0.246 372 Y C -0.117 175.725 175.900 -0.098 0.000 0.968 372 Y CA 0.991 59.192 58.100 0.169 0.000 1.961 372 Y CB -2.560 35.848 38.460 -0.087 0.000 1.487 372 Y HN 0.753 nan 8.280 nan 0.000 0.575 373 H N -0.655 118.543 119.070 0.215 0.000 2.864 373 H HA 0.841 5.397 4.556 -0.000 0.000 0.354 373 H C 0.297 175.686 175.328 0.101 0.000 1.208 373 H CA -0.653 55.486 56.048 0.152 0.000 1.191 373 H CB 1.555 31.359 29.762 0.069 0.000 1.889 373 H HN 0.128 nan 8.280 nan 0.000 0.574 374 I N -1.465 119.210 120.570 0.175 0.000 2.846 374 I HA 0.773 4.943 4.170 -0.000 0.000 0.307 374 I C 0.210 176.188 176.117 -0.232 0.000 1.053 374 I CA -1.075 60.225 61.300 -0.000 0.000 1.050 374 I CB 2.438 40.473 38.000 0.060 0.000 1.239 374 I HN 0.628 nan 8.210 nan 0.000 0.439 375 A N 3.664 126.201 122.820 -0.472 0.000 1.884 375 A HA 0.406 4.726 4.320 -0.000 0.000 0.212 375 A C 0.445 177.593 177.584 -0.725 0.000 1.265 375 A CA 0.636 52.038 52.037 -1.059 0.000 0.626 375 A CB -0.367 17.837 19.000 -1.328 0.000 0.943 375 A HN 0.605 nan 8.150 nan 0.000 0.466 376 F N -0.252 119.628 119.950 -0.117 0.000 2.404 376 F HA 0.622 5.149 4.527 0.000 0.000 0.354 376 F C 0.790 176.495 175.800 -0.159 0.000 1.122 376 F CA 0.212 58.206 58.000 -0.011 0.000 1.080 376 F CB 1.485 40.552 39.000 0.111 0.000 1.131 376 F HN 0.455 nan 8.300 nan 0.000 0.471 377 G N 3.027 111.724 108.800 -0.171 0.000 2.341 377 G HA2 0.410 4.370 3.960 -0.000 0.000 0.299 377 G HA3 0.410 4.370 3.960 -0.000 0.000 0.299 377 G C -3.383 171.066 174.900 -0.752 0.000 1.274 377 G CA -1.112 43.377 45.100 -1.017 0.000 0.853 377 G HN 0.180 nan 8.290 nan 0.000 0.493 378 P HA 0.333 nan 4.420 nan 0.000 0.265 378 P C 0.082 177.203 177.300 -0.298 0.000 1.187 378 P CA 0.075 62.928 63.100 -0.411 0.000 0.766 378 P CB 1.015 32.450 31.700 -0.442 0.000 0.820 379 V N 0.956 120.752 119.914 -0.197 0.000 3.001 379 V HA 0.526 4.646 4.120 -0.000 0.000 0.314 379 V C -0.224 175.747 176.094 -0.205 0.000 1.099 379 V CA -1.081 61.087 62.300 -0.220 0.000 0.989 379 V CB 2.072 33.814 31.823 -0.135 0.000 1.040 379 V HN 0.238 nan 8.190 nan 0.000 0.434 380 I N 3.563 123.994 120.570 -0.232 0.000 2.260 380 I HA 0.230 4.400 4.170 -0.000 0.000 0.297 380 I C 0.838 176.904 176.117 -0.085 0.000 1.143 380 I CA -0.050 61.158 61.300 -0.153 0.000 1.271 380 I CB 0.375 38.282 38.000 -0.156 0.000 1.461 380 I HN 0.911 nan 8.210 nan 0.000 0.530 381 D N 4.270 124.631 120.400 -0.065 0.000 2.350 381 D HA 0.001 4.641 4.640 -0.000 0.000 0.213 381 D C 1.374 177.677 176.300 0.005 0.000 1.031 381 D CA 0.760 54.738 54.000 -0.036 0.000 0.861 381 D CB 0.621 41.388 40.800 -0.054 0.000 0.926 381 D HN 0.667 nan 8.370 nan 0.000 0.520 382 G N 1.067 109.878 108.800 0.019 0.000 2.179 382 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 382 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 382 G C 0.482 175.440 174.900 0.096 0.000 0.977 382 G CA 0.769 45.898 45.100 0.049 0.000 0.641 382 G HN 0.550 nan 8.290 nan 0.000 0.533 383 D N -1.495 118.976 120.400 0.118 0.000 3.163 383 D HA 0.233 4.873 4.640 -0.000 0.000 0.228 383 D C 2.382 178.847 176.300 0.274 0.000 1.521 383 D CA 1.038 55.183 54.000 0.241 0.000 1.334 383 D CB -0.288 40.653 40.800 0.235 0.000 1.126 383 D HN 0.196 nan 8.370 nan 0.000 0.304 384 V N 1.092 121.059 119.914 0.090 0.000 2.295 384 V HA -0.022 4.098 4.120 -0.000 0.000 0.246 384 V C 0.811 176.904 176.094 -0.002 0.000 1.049 384 V CA 0.975 63.223 62.300 -0.086 0.000 1.024 384 V CB -0.195 31.447 31.823 -0.301 0.000 0.648 384 V HN 0.343 nan 8.190 nan 0.000 0.447 385 I N 0.653 121.218 120.570 -0.008 0.000 2.405 385 I HA 0.276 4.446 4.170 -0.000 0.000 0.280 385 I C -1.793 174.342 176.117 0.030 0.000 1.027 385 I CA -2.539 58.762 61.300 0.002 0.000 1.161 385 I CB 0.854 38.821 38.000 -0.055 0.000 1.300 385 I HN 0.116 nan 8.210 nan 0.000 0.463 386 P HA -0.115 nan 4.420 nan 0.000 0.216 386 P C 0.253 177.581 177.300 0.047 0.000 1.153 386 P CA 1.560 64.708 63.100 0.079 0.000 0.858 386 P CB 0.578 32.336 31.700 0.097 0.000 0.789 387 D N -3.407 117.015 120.400 0.037 0.000 2.768 387 D HA 0.056 4.696 4.640 -0.000 0.000 0.327 387 D C -1.354 174.966 176.300 0.035 0.000 1.302 387 D CA -0.637 53.385 54.000 0.036 0.000 0.897 387 D CB 0.573 41.399 40.800 0.043 0.000 1.420 387 D HN -0.270 nan 8.370 nan 0.000 0.494 388 D N 0.454 120.895 120.400 0.068 0.000 2.493 388 D HA 0.035 4.675 4.640 -0.000 0.000 0.240 388 D C -1.618 174.732 176.300 0.084 0.000 1.142 388 D CA -0.876 53.191 54.000 0.112 0.000 0.872 388 D CB 1.475 42.382 40.800 0.178 0.000 1.173 388 D HN -0.001 nan 8.370 nan 0.000 0.467 389 P HA -0.175 nan 4.420 nan 0.000 0.217 389 P C 1.153 178.496 177.300 0.072 0.000 1.148 389 P CA 1.230 64.367 63.100 0.062 0.000 0.828 389 P CB 0.267 31.995 31.700 0.046 0.000 0.783 390 Q N -0.153 119.696 119.800 0.081 0.000 2.084 390 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 390 Q C 1.947 177.993 176.000 0.076 0.000 0.978 390 Q CA 1.670 57.515 55.803 0.070 0.000 0.844 390 Q CB -1.088 27.685 28.738 0.059 0.000 0.898 390 Q HN 0.200 nan 8.270 nan 0.000 0.426 391 I N -0.318 120.295 120.570 0.073 0.000 2.252 391 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 391 I C 2.043 178.194 176.117 0.056 0.000 1.102 391 I CA 0.869 62.207 61.300 0.064 0.000 1.385 391 I CB -0.298 37.736 38.000 0.057 0.000 1.064 391 I HN 0.221 nan 8.210 nan 0.000 0.414 392 L N -0.385 120.874 121.223 0.059 0.000 2.046 392 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 392 L C 2.707 179.623 176.870 0.077 0.000 1.077 392 L CA 1.098 55.970 54.840 0.053 0.000 0.747 392 L CB -0.502 41.603 42.059 0.076 0.000 0.896 392 L HN 0.295 nan 8.230 nan 0.000 0.432 393 M N -0.690 118.981 119.600 0.119 0.000 2.099 393 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 393 M C 2.277 178.697 176.300 0.200 0.000 1.067 393 M CA 1.523 56.936 55.300 0.188 0.000 1.124 393 M CB -0.994 31.673 32.600 0.111 0.000 1.353 393 M HN 0.174 nan 8.290 nan 0.000 0.410 394 E N 0.415 120.710 120.200 0.159 0.000 2.160 394 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 394 E C 1.659 178.393 176.600 0.224 0.000 0.991 394 E CA 1.078 57.602 56.400 0.207 0.000 0.810 394 E CB -0.287 29.496 29.700 0.138 0.000 0.742 394 E HN 0.646 nan 8.360 nan 0.000 0.466 395 Q N -0.672 119.153 119.800 0.041 0.000 2.320 395 Q HA 0.180 4.519 4.340 -0.000 0.000 0.201 395 Q C 0.579 176.251 176.000 -0.548 0.000 0.910 395 Q CA 0.300 56.060 55.803 -0.071 0.000 0.946 395 Q CB 0.657 29.365 28.738 -0.051 0.000 1.062 395 Q HN 0.314 nan 8.270 nan 0.000 0.503 396 G N 1.909 110.064 108.800 -1.075 0.000 2.283 396 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.280 396 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.280 396 G C -0.168 173.878 174.900 -1.423 0.000 1.029 396 G CA 0.014 43.804 45.100 -2.182 0.000 0.840 396 G HN 0.283 nan 8.290 nan 0.000 0.505 397 E N -0.153 119.647 120.200 -0.667 0.000 2.148 397 E HA 0.408 4.758 4.350 -0.000 0.000 0.308 397 E C 0.341 176.878 176.600 -0.106 0.000 1.278 397 E CA 0.284 56.488 56.400 -0.325 0.000 1.368 397 E CB -0.705 28.931 29.700 -0.106 0.000 1.229 397 E HN 0.739 nan 8.360 nan 0.000 0.494 398 F N -2.063 117.821 119.950 -0.109 0.000 2.678 398 F HA 0.436 4.963 4.527 -0.000 0.000 0.308 398 F C -0.579 175.230 175.800 0.014 0.000 1.118 398 F CA -1.403 56.611 58.000 0.025 0.000 0.959 398 F CB 0.740 39.792 39.000 0.087 0.000 1.305 398 F HN -0.208 nan 8.300 nan 0.000 0.443 399 L N 1.505 122.876 121.223 0.248 0.000 2.472 399 L HA 0.267 4.607 4.340 -0.000 0.000 0.260 399 L C 0.128 177.008 176.870 0.017 0.000 1.209 399 L CA -0.372 54.419 54.840 -0.082 0.000 0.817 399 L CB 0.423 42.226 42.059 -0.426 0.000 1.106 399 L HN 0.701 nan 8.230 nan 0.000 0.479 400 N N 0.548 119.193 118.700 -0.092 0.000 2.807 400 N HA 0.189 4.929 4.740 -0.000 0.000 0.259 400 N C -1.206 174.283 175.510 -0.036 0.000 1.149 400 N CA -0.270 52.830 53.050 0.083 0.000 1.042 400 N CB 0.156 38.691 38.487 0.081 0.000 1.367 400 N HN 0.281 nan 8.380 nan 0.000 0.516 401 Y N 0.030 120.411 120.300 0.135 0.000 2.326 401 Y HA 0.159 4.709 4.550 -0.000 0.000 0.324 401 Y C 0.909 176.848 175.900 0.064 0.000 1.291 401 Y CA -0.684 57.444 58.100 0.046 0.000 1.348 401 Y CB 0.600 39.077 38.460 0.028 0.000 1.294 401 Y HN 0.287 nan 8.280 nan 0.000 0.525 402 D N 1.753 122.286 120.400 0.222 0.000 2.308 402 D HA 0.271 4.911 4.640 -0.000 0.000 0.251 402 D C -0.500 176.024 176.300 0.373 0.000 1.127 402 D CA 0.298 54.427 54.000 0.214 0.000 0.876 402 D CB 1.030 41.804 40.800 -0.043 0.000 1.176 402 D HN 0.209 nan 8.370 nan 0.000 0.446 403 I N 2.166 122.934 120.570 0.330 0.000 2.545 403 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 403 I C -0.079 176.007 176.117 -0.052 0.000 1.040 403 I CA -0.597 60.763 61.300 0.100 0.000 1.068 403 I CB 1.888 39.723 38.000 -0.275 0.000 1.251 403 I HN 0.249 nan 8.210 nan 0.000 0.424 404 M N 8.181 127.595 119.600 -0.310 0.000 2.327 404 M HA 0.705 5.185 4.480 -0.000 0.000 0.298 404 M C -1.987 174.137 176.300 -0.293 0.000 1.065 404 M CA -0.556 54.431 55.300 -0.522 0.000 0.916 404 M CB 2.396 34.260 32.600 -1.227 0.000 1.630 404 M HN 0.579 nan 8.290 nan 0.000 0.442 405 L N 1.900 122.978 121.223 -0.241 0.000 2.469 405 L HA 1.147 5.487 4.340 -0.000 0.000 0.256 405 L C -0.868 175.462 176.870 -0.900 0.000 1.006 405 L CA -0.704 53.937 54.840 -0.332 0.000 0.832 405 L CB 2.012 43.916 42.059 -0.258 0.000 1.421 405 L HN 0.782 nan 8.230 nan 0.000 0.410 406 G N 0.052 108.166 108.800 -1.143 0.000 2.495 406 G HA2 0.645 4.605 3.960 -0.000 0.000 0.294 406 G HA3 0.645 4.605 3.960 -0.000 0.000 0.294 406 G C -1.513 172.822 174.900 -0.941 0.000 1.397 406 G CA -0.032 43.892 45.100 -1.960 0.000 0.790 406 G HN 1.357 nan 8.290 nan 0.000 0.486 407 V N -2.600 116.917 119.914 -0.662 0.000 3.181 407 V HA 0.829 4.949 4.120 -0.000 0.000 0.308 407 V C -1.204 174.901 176.094 0.018 0.000 1.214 407 V CA -1.498 60.712 62.300 -0.150 0.000 1.053 407 V CB 1.962 33.798 31.823 0.021 0.000 1.069 407 V HN 0.670 nan 8.190 nan 0.000 0.441 408 N N 1.036 119.752 118.700 0.027 0.000 2.466 408 N HA 0.361 5.101 4.740 -0.000 0.000 0.294 408 N C 0.678 176.166 175.510 -0.036 0.000 1.129 408 N CA -0.289 52.800 53.050 0.065 0.000 0.931 408 N CB 1.815 40.309 38.487 0.012 0.000 1.193 408 N HN 0.991 nan 8.380 nan 0.000 0.500 409 Q N 1.212 120.870 119.800 -0.237 0.000 2.096 409 Q HA -0.124 4.216 4.340 -0.000 0.000 0.208 409 Q C 0.333 176.233 176.000 -0.166 0.000 0.993 409 Q CA 1.915 57.431 55.803 -0.479 0.000 0.862 409 Q CB -0.187 27.845 28.738 -1.176 0.000 0.915 409 Q HN 0.772 nan 8.270 nan 0.000 0.416 410 G N -0.131 108.576 108.800 -0.154 0.000 4.912 410 G HA2 0.121 4.081 3.960 -0.000 0.000 0.307 410 G HA3 0.121 4.081 3.960 -0.000 0.000 0.307 410 G C 0.146 174.995 174.900 -0.085 0.000 1.381 410 G CA -0.397 44.667 45.100 -0.060 0.000 1.057 410 G HN 0.214 nan 8.290 nan 0.000 0.593 411 E N 1.041 121.123 120.200 -0.196 0.000 2.086 411 E HA -0.171 4.179 4.350 -0.000 0.000 0.205 411 E C 2.266 178.680 176.600 -0.310 0.000 1.027 411 E CA 1.544 57.648 56.400 -0.492 0.000 0.830 411 E CB -0.213 28.774 29.700 -1.188 0.000 0.751 411 E HN 0.403 nan 8.360 nan 0.000 0.456 412 G N 1.474 110.284 108.800 0.017 0.000 3.262 412 G HA2 0.020 3.980 3.960 -0.000 0.000 0.222 412 G HA3 0.020 3.980 3.960 -0.000 0.000 0.222 412 G C 1.273 176.355 174.900 0.303 0.000 1.269 412 G CA -0.078 45.269 45.100 0.412 0.000 1.032 412 G HN 0.091 nan 8.290 nan 0.000 0.502 413 L N 0.320 121.653 121.223 0.184 0.000 1.997 413 L HA -0.130 4.210 4.340 -0.000 0.000 0.216 413 L C 2.427 179.409 176.870 0.186 0.000 1.074 413 L CA 1.892 56.842 54.840 0.183 0.000 0.763 413 L CB -0.124 41.984 42.059 0.081 0.000 0.890 413 L HN 0.039 nan 8.230 nan 0.000 0.434 414 K N -0.929 119.570 120.400 0.165 0.000 2.280 414 K HA -0.184 4.136 4.320 -0.000 0.000 0.202 414 K C 2.068 178.728 176.600 0.101 0.000 1.047 414 K CA 1.289 57.654 56.287 0.130 0.000 0.942 414 K CB -0.740 31.840 32.500 0.134 0.000 0.739 414 K HN 0.421 nan 8.250 nan 0.000 0.457 415 F N 1.185 121.063 119.950 -0.121 0.000 2.234 415 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 415 F C 1.816 177.512 175.800 -0.173 0.000 1.087 415 F CA 1.071 58.851 58.000 -0.366 0.000 1.340 415 F CB 0.158 38.596 39.000 -0.937 0.000 1.031 415 F HN -0.139 nan 8.300 nan 0.000 0.500 416 V N -3.268 116.596 119.914 -0.083 0.000 3.570 416 V HA 0.128 4.248 4.120 -0.000 0.000 0.257 416 V C 1.894 178.008 176.094 0.034 0.000 1.272 416 V CA 0.876 63.106 62.300 -0.116 0.000 1.079 416 V CB -0.435 31.391 31.823 0.006 0.000 0.829 416 V HN 0.309 nan 8.190 nan 0.000 0.454 417 E N 1.782 122.074 120.200 0.152 0.000 2.169 417 E HA -0.361 3.989 4.350 -0.000 0.000 0.202 417 E C 2.005 178.686 176.600 0.135 0.000 1.016 417 E CA 2.195 58.731 56.400 0.227 0.000 0.817 417 E CB -0.267 29.527 29.700 0.157 0.000 0.736 417 E HN 0.838 nan 8.360 nan 0.000 0.462 418 N N -0.106 118.622 118.700 0.047 0.000 2.446 418 N HA -0.055 4.684 4.740 -0.000 0.000 0.179 418 N C 1.803 177.319 175.510 0.010 0.000 1.054 418 N CA 0.667 53.732 53.050 0.026 0.000 0.905 418 N CB 0.076 38.565 38.487 0.002 0.000 0.973 418 N HN 0.334 nan 8.380 nan 0.000 0.448 419 I N -2.019 118.540 120.570 -0.018 0.000 3.956 419 I HA 0.256 4.426 4.170 -0.000 0.000 0.333 419 I C -0.344 175.763 176.117 -0.017 0.000 1.302 419 I CA -0.266 61.019 61.300 -0.025 0.000 1.122 419 I CB 0.290 38.256 38.000 -0.057 0.000 1.013 419 I HN -0.262 nan 8.210 nan 0.000 0.405 420 V N 4.145 124.062 119.914 0.005 0.000 2.555 420 V HA 0.060 4.180 4.120 -0.000 0.000 0.286 420 V C 0.079 176.180 176.094 0.012 0.000 1.044 420 V CA -0.344 61.944 62.300 -0.020 0.000 1.026 420 V CB 0.631 32.457 31.823 0.005 0.000 0.981 420 V HN 0.491 nan 8.190 nan 0.000 0.480 421 D N 3.301 123.692 120.400 -0.015 0.000 2.414 421 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 421 D C 1.363 177.678 176.300 0.026 0.000 1.252 421 D CA 0.075 54.077 54.000 0.004 0.000 0.999 421 D CB 0.440 41.234 40.800 -0.010 0.000 1.093 421 D HN 0.482 nan 8.370 nan 0.000 0.515 422 S N -1.378 114.341 115.700 0.031 0.000 2.493 422 S HA -0.170 4.299 4.470 -0.000 0.000 0.243 422 S C 0.604 175.230 174.600 0.044 0.000 0.991 422 S CA 0.722 58.949 58.200 0.045 0.000 0.957 422 S CB -0.355 62.865 63.200 0.034 0.000 0.756 422 S HN 0.502 nan 8.310 nan 0.000 0.521 423 D N 1.281 121.691 120.400 0.018 0.000 2.368 423 D HA 0.133 4.772 4.640 -0.000 0.000 0.218 423 D C -0.355 175.930 176.300 -0.025 0.000 1.112 423 D CA 0.164 54.168 54.000 0.006 0.000 0.834 423 D CB 0.178 40.973 40.800 -0.008 0.000 0.953 423 D HN 0.237 nan 8.370 nan 0.000 0.505 424 D N 0.039 120.416 120.400 -0.040 0.000 3.041 424 D HA -0.124 4.516 4.640 -0.000 0.000 0.220 424 D C 0.647 176.735 176.300 -0.353 0.000 1.157 424 D CA 1.212 55.081 54.000 -0.218 0.000 0.876 424 D CB -1.327 39.357 40.800 -0.194 0.000 1.107 424 D HN 0.405 nan 8.370 nan 0.000 0.422 425 G N -1.200 107.479 108.800 -0.202 0.000 2.600 425 G HA2 0.671 4.631 3.960 -0.000 0.000 0.303 425 G HA3 0.671 4.631 3.960 -0.000 0.000 0.303 425 G C -0.746 174.072 174.900 -0.135 0.000 1.253 425 G CA -0.542 44.447 45.100 -0.186 0.000 0.974 425 G HN 0.108 nan 8.290 nan 0.000 0.483 426 V N 0.754 120.605 119.914 -0.106 0.000 2.540 426 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 426 V C 0.571 176.656 176.094 -0.015 0.000 1.035 426 V CA -0.771 61.502 62.300 -0.044 0.000 0.873 426 V CB 1.527 33.344 31.823 -0.009 0.000 0.992 426 V HN 1.068 nan 8.190 nan 0.000 0.428 427 S N 3.767 119.473 115.700 0.010 0.000 2.600 427 S HA 0.461 4.931 4.470 -0.000 0.000 0.265 427 S C 1.385 176.021 174.600 0.059 0.000 1.325 427 S CA 0.155 58.366 58.200 0.019 0.000 1.002 427 S CB 1.480 64.692 63.200 0.020 0.000 0.921 427 S HN 1.152 nan 8.310 nan 0.000 0.554 428 A N 1.834 124.676 122.820 0.037 0.000 1.933 428 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 428 A C 2.429 180.109 177.584 0.159 0.000 1.175 428 A CA 1.911 53.983 52.037 0.058 0.000 0.628 428 A CB -1.615 17.398 19.000 0.021 0.000 0.814 428 A HN 1.236 nan 8.150 nan 0.000 0.444 429 S N 0.042 115.812 115.700 0.117 0.000 2.368 429 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 429 S C 1.448 176.145 174.600 0.161 0.000 1.029 429 S CA 1.262 59.537 58.200 0.124 0.000 0.988 429 S CB -0.476 62.760 63.200 0.060 0.000 0.838 429 S HN 0.501 nan 8.310 nan 0.000 0.462 430 D N 0.861 121.342 120.400 0.136 0.000 2.144 430 D HA 0.008 4.648 4.640 -0.000 0.000 0.200 430 D C 1.516 177.938 176.300 0.203 0.000 0.978 430 D CA 0.769 54.859 54.000 0.151 0.000 0.833 430 D CB -0.429 40.420 40.800 0.082 0.000 0.961 430 D HN 0.470 nan 8.370 nan 0.000 0.470 431 F N 1.807 121.793 119.950 0.060 0.000 2.102 431 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 431 F C 1.999 177.857 175.800 0.096 0.000 1.105 431 F CA 1.513 59.545 58.000 0.052 0.000 1.239 431 F CB -0.094 38.915 39.000 0.015 0.000 0.991 431 F HN -0.194 nan 8.300 nan 0.000 0.474 432 D N -0.155 120.424 120.400 0.298 0.000 2.104 432 D HA -0.275 4.365 4.640 -0.000 0.000 0.194 432 D C 2.167 178.545 176.300 0.129 0.000 0.994 432 D CA 1.551 55.672 54.000 0.202 0.000 0.830 432 D CB -0.690 40.263 40.800 0.255 0.000 0.959 432 D HN 0.332 nan 8.370 nan 0.000 0.452 433 F N 1.175 121.140 119.950 0.026 0.000 2.102 433 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 433 F C 2.253 178.054 175.800 0.002 0.000 1.105 433 F CA 1.864 59.877 58.000 0.022 0.000 1.239 433 F CB -0.753 38.261 39.000 0.024 0.000 0.991 433 F HN 0.026 nan 8.300 nan 0.000 0.474 434 A N -0.157 122.640 122.820 -0.039 0.000 1.877 434 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 434 A C 2.328 179.863 177.584 -0.082 0.000 1.186 434 A CA 2.212 54.167 52.037 -0.137 0.000 0.620 434 A CB -1.411 17.489 19.000 -0.166 0.000 0.822 434 A HN 0.265 nan 8.150 nan 0.000 0.443 435 V N -0.054 119.742 119.914 -0.198 0.000 2.295 435 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 435 V C 2.795 178.874 176.094 -0.026 0.000 1.049 435 V CA 2.363 64.575 62.300 -0.148 0.000 1.024 435 V CB -0.980 30.634 31.823 -0.349 0.000 0.648 435 V HN 0.560 nan 8.190 nan 0.000 0.447 436 S N 0.420 116.081 115.700 -0.064 0.000 2.370 436 S HA -0.251 4.219 4.470 -0.000 0.000 0.226 436 S C 1.928 176.471 174.600 -0.095 0.000 1.033 436 S CA 2.023 60.194 58.200 -0.047 0.000 1.011 436 S CB -0.569 62.623 63.200 -0.013 0.000 0.852 436 S HN 0.693 nan 8.310 nan 0.000 0.457 437 N N 0.626 119.218 118.700 -0.179 0.000 2.188 437 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 437 N C 1.454 176.959 175.510 -0.008 0.000 1.018 437 N CA 0.976 53.924 53.050 -0.170 0.000 0.858 437 N CB -0.354 37.918 38.487 -0.359 0.000 0.989 437 N HN 0.330 nan 8.380 nan 0.000 0.426 438 F N 0.578 120.487 119.950 -0.068 0.000 2.102 438 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 438 F C 2.018 177.731 175.800 -0.144 0.000 1.105 438 F CA 1.076 59.026 58.000 -0.082 0.000 1.239 438 F CB -0.597 38.315 39.000 -0.147 0.000 0.991 438 F HN -0.105 nan 8.300 nan 0.000 0.474 439 V N 0.577 120.421 119.914 -0.116 0.000 2.343 439 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 439 V C 2.130 178.111 176.094 -0.188 0.000 1.051 439 V CA 2.231 64.457 62.300 -0.123 0.000 1.036 439 V CB -0.770 31.039 31.823 -0.023 0.000 0.654 439 V HN 0.292 nan 8.190 nan 0.000 0.451 440 D N 0.132 120.371 120.400 -0.269 0.000 2.144 440 D HA -0.141 4.499 4.640 -0.000 0.000 0.199 440 D C 2.034 178.026 176.300 -0.514 0.000 0.984 440 D CA 1.481 55.165 54.000 -0.527 0.000 0.834 440 D CB -0.460 39.888 40.800 -0.752 0.000 0.955 440 D HN 0.590 nan 8.370 nan 0.000 0.465 441 N N -0.084 118.439 118.700 -0.294 0.000 2.188 441 N HA -0.070 4.670 4.740 -0.000 0.000 0.184 441 N C 1.551 176.997 175.510 -0.108 0.000 1.018 441 N CA 0.324 53.313 53.050 -0.101 0.000 0.858 441 N CB 0.238 38.796 38.487 0.118 0.000 0.989 441 N HN 0.053 nan 8.380 nan 0.000 0.426 442 L N -0.609 120.373 121.223 -0.402 0.000 2.249 442 L HA 0.004 4.344 4.340 -0.000 0.000 0.207 442 L C 0.936 177.435 176.870 -0.619 0.000 1.090 442 L CA 1.439 55.937 54.840 -0.570 0.000 0.802 442 L CB -0.594 40.792 42.059 -1.123 0.000 0.947 442 L HN 0.261 nan 8.230 nan 0.000 0.453 443 Y N -0.388 119.706 120.300 -0.343 0.000 2.444 443 Y HA 0.441 4.991 4.550 -0.000 0.000 0.249 443 Y C 1.433 177.143 175.900 -0.315 0.000 1.134 443 Y CA 0.256 58.126 58.100 -0.383 0.000 1.261 443 Y CB 0.374 38.456 38.460 -0.629 0.000 1.143 443 Y HN 0.214 nan 8.280 nan 0.000 0.523 444 G N -0.059 108.427 108.800 -0.522 0.000 2.746 444 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.685 444 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.685 444 G C -1.216 173.489 174.900 -0.325 0.000 1.350 444 G CA -1.183 43.456 45.100 -0.768 0.000 0.837 444 G HN 0.065 nan 8.290 nan 0.000 0.564 445 Y N 1.188 121.283 120.300 -0.342 0.000 2.335 445 Y HA 0.473 5.023 4.550 -0.000 0.000 0.331 445 Y C -1.043 174.648 175.900 -0.349 0.000 1.094 445 Y CA -1.434 56.502 58.100 -0.273 0.000 1.253 445 Y CB 1.046 39.308 38.460 -0.330 0.000 1.203 445 Y HN 0.454 nan 8.280 nan 0.000 0.508 446 P HA 0.069 nan 4.420 nan 0.000 0.275 446 P C -0.559 176.626 177.300 -0.191 0.000 1.227 446 P CA -0.199 62.590 63.100 -0.517 0.000 0.781 446 P CB 1.113 32.608 31.700 -0.342 0.000 0.906 447 E N 1.123 121.227 120.200 -0.159 0.000 2.463 447 E HA 0.225 4.575 4.350 -0.000 0.000 0.193 447 E C 0.983 177.568 176.600 -0.024 0.000 1.041 447 E CA -0.216 56.183 56.400 -0.002 0.000 0.879 447 E CB 0.442 30.173 29.700 0.052 0.000 0.997 447 E HN 0.611 nan 8.360 nan 0.000 0.478 448 G N 0.618 109.380 108.800 -0.064 0.000 2.975 448 G HA2 0.309 4.269 3.960 -0.000 0.000 0.291 448 G HA3 0.309 4.269 3.960 -0.000 0.000 0.291 448 G C -1.104 173.780 174.900 -0.026 0.000 1.334 448 G CA -0.899 44.180 45.100 -0.034 0.000 0.843 448 G HN -0.111 nan 8.290 nan 0.000 0.548 449 K N 0.854 121.249 120.400 -0.010 0.000 2.416 449 K HA 0.149 4.469 4.320 -0.000 0.000 0.283 449 K C -0.419 176.185 176.600 0.007 0.000 1.037 449 K CA 0.048 56.337 56.287 0.003 0.000 0.995 449 K CB 0.917 33.421 32.500 0.007 0.000 0.938 449 K HN 0.559 nan 8.250 nan 0.000 0.475 450 D N 2.092 122.503 120.400 0.018 0.000 2.423 450 D HA -0.016 4.624 4.640 -0.000 0.000 0.238 450 D C 0.208 176.531 176.300 0.038 0.000 1.142 450 D CA 0.067 54.087 54.000 0.033 0.000 0.884 450 D CB 1.044 41.871 40.800 0.044 0.000 1.199 450 D HN 0.174 nan 8.370 nan 0.000 0.438 451 V N 3.791 123.734 119.914 0.048 0.000 3.245 451 V HA 0.114 4.234 4.120 -0.000 0.000 0.246 451 V C 1.576 177.686 176.094 0.027 0.000 1.487 451 V CA 0.069 62.390 62.300 0.034 0.000 1.154 451 V CB -0.491 31.351 31.823 0.032 0.000 0.971 451 V HN 0.690 nan 8.190 nan 0.000 0.443 452 L N 0.416 121.655 121.223 0.027 0.000 1.976 452 L HA -0.103 4.236 4.340 -0.000 0.000 0.209 452 L C 2.823 179.683 176.870 -0.016 0.000 1.071 452 L CA 2.310 57.129 54.840 -0.036 0.000 0.746 452 L CB -0.428 41.573 42.059 -0.098 0.000 0.890 452 L HN 0.295 nan 8.230 nan 0.000 0.432 453 R N -0.443 120.068 120.500 0.018 0.000 2.083 453 R HA -0.231 4.109 4.340 -0.000 0.000 0.237 453 R C 2.178 178.535 176.300 0.094 0.000 1.137 453 R CA 1.589 57.717 56.100 0.047 0.000 0.951 453 R CB -0.336 29.993 30.300 0.049 0.000 0.851 453 R HN 0.244 nan 8.270 nan 0.000 0.434 454 E N 0.205 120.460 120.200 0.093 0.000 2.058 454 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 454 E C 1.794 178.496 176.600 0.169 0.000 0.997 454 E CA 1.918 58.395 56.400 0.129 0.000 0.801 454 E CB -0.141 29.609 29.700 0.084 0.000 0.746 454 E HN 0.187 nan 8.360 nan 0.000 0.450 455 T N 0.408 115.026 114.554 0.108 0.000 2.777 455 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 455 T C 1.929 176.743 174.700 0.189 0.000 1.040 455 T CA 1.346 63.520 62.100 0.123 0.000 1.141 455 T CB -0.235 68.645 68.868 0.021 0.000 0.868 455 T HN 0.144 nan 8.240 nan 0.000 0.444 456 I N 0.732 121.373 120.570 0.117 0.000 2.226 456 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 456 I C 2.548 178.861 176.117 0.327 0.000 1.100 456 I CA 1.310 62.706 61.300 0.161 0.000 1.374 456 I CB -0.313 37.755 38.000 0.114 0.000 1.057 456 I HN 0.183 nan 8.210 nan 0.000 0.413 457 K N 0.309 120.894 120.400 0.308 0.000 2.097 457 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 457 K C 2.132 179.004 176.600 0.455 0.000 1.049 457 K CA 1.631 58.173 56.287 0.425 0.000 0.933 457 K CB -0.309 32.422 32.500 0.386 0.000 0.717 457 K HN 0.201 nan 8.250 nan 0.000 0.442 458 F N 1.564 121.702 119.950 0.313 0.000 2.134 458 F HA -0.193 4.334 4.527 0.000 0.000 0.299 458 F C 2.063 178.067 175.800 0.340 0.000 1.097 458 F CA 1.305 59.548 58.000 0.406 0.000 1.264 458 F CB -0.036 39.138 39.000 0.291 0.000 1.001 458 F HN -0.095 nan 8.300 nan 0.000 0.479 459 M N -0.915 118.794 119.600 0.183 0.000 2.159 459 M HA -0.197 4.283 4.480 -0.000 0.000 0.263 459 M C 1.340 177.473 176.300 -0.279 0.000 1.063 459 M CA 1.509 56.756 55.300 -0.089 0.000 1.110 459 M CB -1.504 31.046 32.600 -0.083 0.000 1.374 459 M HN 0.239 nan 8.290 nan 0.000 0.411 460 Y N -0.069 120.254 120.300 0.038 0.000 2.532 460 Y HA 0.143 4.692 4.550 -0.000 0.000 0.283 460 Y C 0.392 176.247 175.900 -0.076 0.000 1.181 460 Y CA -0.072 58.077 58.100 0.081 0.000 1.256 460 Y CB -0.007 38.617 38.460 0.274 0.000 1.112 460 Y HN -0.037 nan 8.280 nan 0.000 0.521 461 T N 0.590 114.956 114.554 -0.314 0.000 2.771 461 T HA 0.056 4.406 4.350 -0.000 0.000 0.281 461 T C -0.651 173.491 174.700 -0.931 0.000 0.982 461 T CA -0.714 60.903 62.100 -0.806 0.000 0.978 461 T CB 0.871 68.963 68.868 -1.293 0.000 0.930 461 T HN 0.037 nan 8.240 nan 0.000 0.447 462 D N 2.357 122.338 120.400 -0.698 0.000 2.422 462 D HA 0.086 4.726 4.640 -0.000 0.000 0.227 462 D C 0.176 176.158 176.300 -0.529 0.000 1.190 462 D CA -0.519 53.197 54.000 -0.473 0.000 0.905 462 D CB 0.430 41.064 40.800 -0.275 0.000 1.034 462 D HN 0.630 nan 8.370 nan 0.000 0.507 463 W N 2.662 123.836 121.300 -0.210 0.000 2.525 463 W HA -0.001 4.659 4.660 0.000 0.000 0.259 463 W C 2.134 178.574 176.519 -0.132 0.000 1.253 463 W CA 0.214 57.451 57.345 -0.180 0.000 1.262 463 W CB 0.152 29.514 29.460 -0.163 0.000 1.122 463 W HN 0.549 nan 8.180 nan 0.000 0.607 464 A N -0.480 122.361 122.820 0.035 0.000 2.251 464 A HA 0.034 4.353 4.320 -0.000 0.000 0.209 464 A C 0.297 177.869 177.584 -0.020 0.000 1.187 464 A CA 1.171 53.221 52.037 0.023 0.000 0.823 464 A CB -0.098 18.912 19.000 0.016 0.000 0.846 464 A HN 0.136 nan 8.150 nan 0.000 0.486 465 D N -1.018 119.330 120.400 -0.088 0.000 3.888 465 D HA 0.020 4.660 4.640 -0.000 0.000 0.271 465 D C 1.061 177.236 176.300 -0.208 0.000 1.399 465 D CA -0.135 53.807 54.000 -0.097 0.000 0.775 465 D CB -0.177 40.582 40.800 -0.069 0.000 1.356 465 D HN 0.360 nan 8.370 nan 0.000 0.753 466 R N -0.618 119.684 120.500 -0.331 0.000 2.316 466 R HA 0.004 4.344 4.340 -0.000 0.000 0.202 466 R C 0.233 176.257 176.300 -0.460 0.000 1.029 466 R CA 0.988 56.793 56.100 -0.492 0.000 1.018 466 R CB -0.408 29.575 30.300 -0.529 0.000 0.888 466 R HN 0.334 nan 8.270 nan 0.000 0.471 467 H N -0.391 118.617 119.070 -0.103 0.000 2.592 467 H HA 0.164 4.720 4.556 -0.000 0.000 0.265 467 H C 0.104 175.380 175.328 -0.087 0.000 0.955 467 H CA -0.383 55.617 56.048 -0.080 0.000 1.175 467 H CB 0.235 29.973 29.762 -0.041 0.000 1.433 467 H HN 0.094 nan 8.280 nan 0.000 0.537 468 N N 2.175 120.865 118.700 -0.016 0.000 2.405 468 N HA -0.015 4.725 4.740 -0.000 0.000 0.260 468 N C -1.954 173.505 175.510 -0.085 0.000 1.152 468 N CA -1.430 51.596 53.050 -0.040 0.000 0.948 468 N CB 1.170 39.628 38.487 -0.048 0.000 1.111 468 N HN 0.088 nan 8.380 nan 0.000 0.485 469 P HA -0.044 nan 4.420 nan 0.000 0.220 469 P C 0.552 177.779 177.300 -0.122 0.000 1.148 469 P CA 1.092 64.138 63.100 -0.090 0.000 0.803 469 P CB 0.460 32.120 31.700 -0.067 0.000 0.782 470 E N -1.221 118.907 120.200 -0.120 0.000 2.112 470 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 470 E C 1.643 178.163 176.600 -0.132 0.000 0.979 470 E CA 1.160 57.466 56.400 -0.157 0.000 0.814 470 E CB -0.518 29.111 29.700 -0.119 0.000 0.762 470 E HN 0.224 nan 8.360 nan 0.000 0.460 471 T N 0.840 115.332 114.554 -0.104 0.000 2.867 471 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 471 T C 1.809 176.443 174.700 -0.110 0.000 1.057 471 T CA 0.877 62.921 62.100 -0.094 0.000 1.136 471 T CB -0.068 68.735 68.868 -0.108 0.000 0.874 471 T HN 0.076 nan 8.240 nan 0.000 0.466 472 R N 0.873 121.283 120.500 -0.149 0.000 2.092 472 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 472 R C 2.648 178.940 176.300 -0.013 0.000 1.119 472 R CA 1.050 57.055 56.100 -0.159 0.000 0.970 472 R CB -0.095 30.087 30.300 -0.198 0.000 0.864 472 R HN 0.229 nan 8.270 nan 0.000 0.440 473 R N 0.898 121.351 120.500 -0.079 0.000 2.073 473 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 473 R C 1.766 178.046 176.300 -0.033 0.000 1.134 473 R CA 1.871 57.904 56.100 -0.111 0.000 0.952 473 R CB -0.041 30.057 30.300 -0.337 0.000 0.850 473 R HN 0.165 nan 8.270 nan 0.000 0.433 474 K N -0.299 120.084 120.400 -0.029 0.000 2.026 474 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 474 K C 2.171 178.848 176.600 0.129 0.000 1.048 474 K CA 2.119 58.438 56.287 0.054 0.000 0.929 474 K CB -0.281 32.245 32.500 0.044 0.000 0.713 474 K HN 0.431 nan 8.250 nan 0.000 0.439 475 T N 0.219 114.856 114.554 0.138 0.000 2.867 475 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 475 T C 1.889 176.797 174.700 0.347 0.000 1.057 475 T CA 0.742 63.001 62.100 0.265 0.000 1.136 475 T CB -0.204 68.793 68.868 0.214 0.000 0.874 475 T HN 0.047 nan 8.240 nan 0.000 0.466 476 L N 0.599 122.012 121.223 0.317 0.000 2.056 476 L HA 0.300 4.640 4.340 -0.000 0.000 0.207 476 L C 2.361 179.351 176.870 0.200 0.000 1.078 476 L CA 1.339 56.327 54.840 0.247 0.000 0.749 476 L CB -0.842 41.362 42.059 0.242 0.000 0.901 476 L HN 0.351 nan 8.230 nan 0.000 0.433 477 L N -0.845 120.506 121.223 0.214 0.000 2.093 477 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 477 L C 2.465 179.457 176.870 0.205 0.000 1.085 477 L CA 1.391 56.377 54.840 0.244 0.000 0.755 477 L CB -0.392 41.801 42.059 0.224 0.000 0.904 477 L HN 0.357 nan 8.230 nan 0.000 0.435 478 A N -0.239 122.703 122.820 0.204 0.000 1.933 478 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 478 A C 2.240 179.934 177.584 0.184 0.000 1.175 478 A CA 1.723 53.905 52.037 0.242 0.000 0.628 478 A CB -0.777 18.421 19.000 0.331 0.000 0.814 478 A HN 0.538 nan 8.150 nan 0.000 0.444 479 L N -1.996 119.185 121.223 -0.070 0.000 1.989 479 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 479 L C 2.386 179.025 176.870 -0.386 0.000 1.071 479 L CA 2.184 56.691 54.840 -0.555 0.000 0.749 479 L CB -0.343 41.215 42.059 -0.834 0.000 0.890 479 L HN 0.420 nan 8.230 nan 0.000 0.431 480 F N 0.306 119.885 119.950 -0.620 0.000 2.134 480 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 480 F C 2.407 178.047 175.800 -0.268 0.000 1.097 480 F CA 2.125 59.605 58.000 -0.866 0.000 1.264 480 F CB -0.536 37.790 39.000 -1.122 0.000 1.001 480 F HN 0.045 nan 8.300 nan 0.000 0.479 481 T N -0.086 114.534 114.554 0.110 0.000 2.708 481 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 481 T C 1.491 176.300 174.700 0.182 0.000 1.037 481 T CA 1.701 63.957 62.100 0.260 0.000 1.146 481 T CB -0.404 68.583 68.868 0.198 0.000 0.865 481 T HN 0.208 nan 8.240 nan 0.000 0.435 482 D N 0.083 120.552 120.400 0.114 0.000 2.097 482 D HA -0.114 4.526 4.640 -0.000 0.000 0.195 482 D C 1.949 178.157 176.300 -0.154 0.000 0.989 482 D CA 1.034 55.108 54.000 0.123 0.000 0.827 482 D CB -0.462 40.556 40.800 0.363 0.000 0.966 482 D HN 0.415 nan 8.370 nan 0.000 0.456 483 H N 0.453 119.196 119.070 -0.545 0.000 2.363 483 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 483 H C 1.672 176.562 175.328 -0.730 0.000 1.074 483 H CA 1.117 56.630 56.048 -0.892 0.000 1.354 483 H CB 0.518 29.630 29.762 -1.083 0.000 1.397 483 H HN 0.062 nan 8.280 nan 0.000 0.516 484 Q N -1.272 118.124 119.800 -0.674 0.000 2.354 484 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 484 Q C 1.814 177.342 176.000 -0.786 0.000 0.933 484 Q CA 0.548 55.749 55.803 -1.003 0.000 0.901 484 Q CB 0.454 28.169 28.738 -1.705 0.000 1.007 484 Q HN 0.619 nan 8.270 nan 0.000 0.495 485 W N -1.002 120.148 121.300 -0.249 0.000 3.772 485 W HA 0.103 4.763 4.660 -0.000 0.000 0.224 485 W C 1.849 178.359 176.519 -0.016 0.000 1.009 485 W CA 0.041 57.335 57.345 -0.085 0.000 1.889 485 W CB -0.090 29.366 29.460 -0.007 0.000 0.909 485 W HN -0.179 nan 8.180 nan 0.000 0.794 486 V N 1.511 121.592 119.914 0.279 0.000 2.270 486 V HA -0.245 3.875 4.120 -0.000 0.000 0.245 486 V C 2.519 178.726 176.094 0.188 0.000 1.043 486 V CA 2.667 65.141 62.300 0.290 0.000 1.014 486 V CB -1.629 30.392 31.823 0.331 0.000 0.645 486 V HN 0.081 nan 8.190 nan 0.000 0.447 487 A N 0.772 123.631 122.820 0.065 0.000 1.883 487 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 487 A C 0.636 178.221 177.584 0.001 0.000 1.186 487 A CA 2.275 54.328 52.037 0.027 0.000 0.624 487 A CB -1.977 16.979 19.000 -0.074 0.000 0.822 487 A HN 0.554 nan 8.150 nan 0.000 0.444 488 P HA -0.074 nan 4.420 nan 0.000 0.217 488 P C 1.707 179.031 177.300 0.039 0.000 1.150 488 P CA 1.819 64.885 63.100 -0.058 0.000 0.832 488 P CB -0.104 31.509 31.700 -0.145 0.000 0.787 489 A N -0.585 122.300 122.820 0.109 0.000 1.898 489 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 489 A C 2.323 180.059 177.584 0.253 0.000 1.181 489 A CA 1.727 53.882 52.037 0.196 0.000 0.620 489 A CB -1.679 17.477 19.000 0.260 0.000 0.819 489 A HN 0.022 nan 8.150 nan 0.000 0.442 490 V N -0.118 119.910 119.914 0.190 0.000 2.358 490 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 490 V C 3.052 179.196 176.094 0.083 0.000 1.047 490 V CA 1.829 64.160 62.300 0.052 0.000 1.035 490 V CB -1.207 30.640 31.823 0.039 0.000 0.658 490 V HN 0.609 nan 8.190 nan 0.000 0.452 491 A N -0.251 122.621 122.820 0.087 0.000 1.908 491 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 491 A C 2.399 180.042 177.584 0.099 0.000 1.181 491 A CA 2.587 54.676 52.037 0.087 0.000 0.627 491 A CB -0.941 18.094 19.000 0.058 0.000 0.818 491 A HN 0.506 nan 8.150 nan 0.000 0.445 492 T N 0.102 114.711 114.554 0.091 0.000 2.777 492 T HA 0.032 4.382 4.350 -0.000 0.000 0.266 492 T C 2.251 177.036 174.700 0.142 0.000 1.040 492 T CA 1.505 63.665 62.100 0.100 0.000 1.141 492 T CB -0.428 68.495 68.868 0.092 0.000 0.868 492 T HN 0.595 nan 8.240 nan 0.000 0.444 493 A N 1.949 124.821 122.820 0.086 0.000 1.902 493 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 493 A C 2.114 179.792 177.584 0.157 0.000 1.181 493 A CA 1.735 53.754 52.037 -0.031 0.000 0.623 493 A CB -0.678 18.018 19.000 -0.506 0.000 0.818 493 A HN 0.330 nan 8.150 nan 0.000 0.443 494 D N 0.074 120.610 120.400 0.227 0.000 2.104 494 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 494 D C 1.943 178.389 176.300 0.242 0.000 0.994 494 D CA 1.134 55.308 54.000 0.291 0.000 0.830 494 D CB -0.352 40.572 40.800 0.206 0.000 0.959 494 D HN 0.447 nan 8.370 nan 0.000 0.452 495 L N 0.055 121.417 121.223 0.231 0.000 2.056 495 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 495 L C 2.549 179.685 176.870 0.443 0.000 1.078 495 L CA 0.942 55.975 54.840 0.321 0.000 0.749 495 L CB -0.364 41.874 42.059 0.298 0.000 0.901 495 L HN 0.181 nan 8.230 nan 0.000 0.433 496 H N -0.191 119.051 119.070 0.287 0.000 2.321 496 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 496 H C 2.595 178.119 175.328 0.326 0.000 1.087 496 H CA 1.968 58.182 56.048 0.275 0.000 1.319 496 H CB -0.063 29.725 29.762 0.042 0.000 1.379 496 H HN 0.397 nan 8.280 nan 0.000 0.501 497 S N 0.605 116.529 115.700 0.373 0.000 2.383 497 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 497 S C 2.023 176.739 174.600 0.192 0.000 1.026 497 S CA 1.381 59.745 58.200 0.274 0.000 0.981 497 S CB -0.408 62.967 63.200 0.292 0.000 0.818 497 S HN 0.383 nan 8.310 nan 0.000 0.472 498 N N 1.198 119.989 118.700 0.152 0.000 2.104 498 N HA -0.062 4.678 4.740 -0.000 0.000 0.190 498 N C 0.804 176.222 175.510 -0.154 0.000 1.024 498 N CA 1.380 54.398 53.050 -0.052 0.000 0.853 498 N CB -0.560 37.831 38.487 -0.161 0.000 1.008 498 N HN 0.476 nan 8.380 nan 0.000 0.424 499 F N -0.666 119.384 119.950 0.167 0.000 2.692 499 F HA 0.344 4.871 4.527 -0.000 0.000 0.303 499 F C 1.770 177.648 175.800 0.131 0.000 1.114 499 F CA 0.458 58.527 58.000 0.114 0.000 1.361 499 F CB 0.185 39.219 39.000 0.057 0.000 1.063 499 F HN 0.187 nan 8.300 nan 0.000 0.550 500 G N -0.420 108.536 108.800 0.259 0.000 2.175 500 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 500 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 500 G C 0.288 175.324 174.900 0.228 0.000 0.982 500 G CA 0.072 45.291 45.100 0.199 0.000 0.641 500 G HN 0.216 nan 8.290 nan 0.000 0.527 501 S N 2.227 118.129 115.700 0.337 0.000 2.505 501 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 501 S C -2.148 172.573 174.600 0.201 0.000 1.274 501 S CA -0.651 57.739 58.200 0.317 0.000 1.053 501 S CB 1.447 64.944 63.200 0.495 0.000 0.919 501 S HN 0.202 nan 8.310 nan 0.000 0.490 502 P HA 0.161 nan 4.420 nan 0.000 0.265 502 P C -0.724 176.619 177.300 0.071 0.000 1.222 502 P CA 0.165 63.322 63.100 0.095 0.000 0.767 502 P CB 0.337 32.131 31.700 0.157 0.000 0.801 503 T N 3.773 118.273 114.554 -0.089 0.000 2.863 503 T HA 0.525 4.875 4.350 -0.000 0.000 0.285 503 T C -0.886 173.569 174.700 -0.408 0.000 1.009 503 T CA -0.241 61.796 62.100 -0.105 0.000 0.989 503 T CB 0.680 69.573 68.868 0.040 0.000 1.004 503 T HN 0.102 nan 8.240 nan 0.000 0.455 504 Y N 1.196 121.437 120.300 -0.099 0.000 2.406 504 Y HA 0.665 5.215 4.550 -0.000 0.000 0.340 504 Y C -0.760 175.194 175.900 0.090 0.000 0.975 504 Y CA -1.221 56.783 58.100 -0.160 0.000 1.056 504 Y CB 1.661 39.593 38.460 -0.880 0.000 1.210 504 Y HN 0.655 nan 8.280 nan 0.000 0.448 505 F N 4.587 124.808 119.950 0.452 0.000 2.532 505 F HA 0.656 5.183 4.527 -0.000 0.000 0.321 505 F C -1.275 174.895 175.800 0.617 0.000 1.089 505 F CA -1.262 56.936 58.000 0.331 0.000 0.926 505 F CB 1.224 40.263 39.000 0.064 0.000 1.168 505 F HN 0.448 nan 8.300 nan 0.000 0.459 506 Y N 2.402 122.752 120.300 0.083 0.000 2.581 506 Y HA 0.889 5.439 4.550 -0.000 0.000 0.345 506 Y C -1.700 174.166 175.900 -0.057 0.000 1.036 506 Y CA -1.690 56.464 58.100 0.090 0.000 1.042 506 Y CB 1.299 39.773 38.460 0.022 0.000 1.289 506 Y HN 0.744 nan 8.280 nan 0.000 0.471 507 A N 2.925 125.878 122.820 0.222 0.000 2.335 507 A HA 0.615 4.935 4.320 -0.000 0.000 0.304 507 A C -2.139 175.667 177.584 0.370 0.000 1.118 507 A CA -0.511 51.566 52.037 0.068 0.000 0.757 507 A CB 0.321 19.182 19.000 -0.232 0.000 1.188 507 A HN 0.725 nan 8.150 nan 0.000 0.460 508 F N 3.039 123.177 119.950 0.312 0.000 2.375 508 F HA 0.485 5.012 4.527 -0.000 0.000 0.362 508 F C -0.600 175.310 175.800 0.183 0.000 1.129 508 F CA 0.012 58.146 58.000 0.223 0.000 1.154 508 F CB 0.630 39.742 39.000 0.186 0.000 1.205 508 F HN 0.588 nan 8.300 nan 0.000 0.513 509 Y N 4.832 124.932 120.300 -0.334 0.000 2.764 509 Y HA 0.260 4.810 4.550 -0.000 0.000 0.350 509 Y C -0.359 175.493 175.900 -0.080 0.000 0.982 509 Y CA -0.614 57.391 58.100 -0.159 0.000 1.431 509 Y CB -0.469 37.869 38.460 -0.204 0.000 1.326 509 Y HN 0.579 nan 8.280 nan 0.000 0.550 510 H N -0.163 118.780 119.070 -0.212 0.000 3.037 510 H HA 0.547 5.103 4.556 -0.000 0.000 0.355 510 H C -1.064 174.382 175.328 0.197 0.000 1.263 510 H CA -0.862 55.130 56.048 -0.093 0.000 1.129 510 H CB 1.337 30.857 29.762 -0.403 0.000 1.861 510 H HN 0.244 nan 8.280 nan 0.000 0.546 511 H N 0.870 119.573 119.070 -0.613 0.000 2.904 511 H HA 0.313 4.869 4.556 -0.000 0.000 0.290 511 H C -1.519 173.726 175.328 -0.137 0.000 1.437 511 H CA -0.843 55.146 56.048 -0.098 0.000 1.147 511 H CB 0.444 30.244 29.762 0.062 0.000 1.824 511 H HN 0.717 nan 8.280 nan 0.000 0.505 512 c N 2.960 121.547 118.600 -0.022 0.000 2.316 512 c HA 0.375 4.945 4.570 -0.000 0.000 0.324 512 c C -0.044 173.941 174.090 -0.175 0.000 1.226 512 c CA -0.290 55.947 56.329 -0.153 0.000 1.450 512 c CB -0.191 42.320 42.510 0.002 0.000 2.123 512 c HN 0.769 nan 8.230 nan 0.000 0.454 513 Q N 4.535 124.172 119.800 -0.271 0.000 2.288 513 Q HA 0.495 4.835 4.340 -0.000 0.000 0.258 513 Q C 0.375 176.308 176.000 -0.113 0.000 0.957 513 Q CA -0.027 55.705 55.803 -0.117 0.000 0.919 513 Q CB 0.962 29.637 28.738 -0.103 0.000 1.185 513 Q HN 0.775 nan 8.270 nan 0.000 0.408 514 T N -0.572 113.939 114.554 -0.072 0.000 2.770 514 T HA 0.114 4.463 4.350 -0.000 0.000 0.281 514 T C 0.457 175.114 174.700 -0.072 0.000 0.981 514 T CA -0.074 61.975 62.100 -0.085 0.000 0.955 514 T CB 0.564 69.401 68.868 -0.052 0.000 1.060 514 T HN 0.744 nan 8.240 nan 0.000 0.531 515 D N -0.922 119.438 120.400 -0.067 0.000 2.336 515 D HA 0.022 4.662 4.640 -0.000 0.000 0.229 515 D C 1.431 177.700 176.300 -0.051 0.000 1.061 515 D CA 0.148 54.113 54.000 -0.058 0.000 0.875 515 D CB -0.056 40.714 40.800 -0.051 0.000 0.904 515 D HN 0.360 nan 8.370 nan 0.000 0.525 516 Q N 0.170 119.941 119.800 -0.048 0.000 2.352 516 Q HA 0.152 4.492 4.340 -0.000 0.000 0.212 516 Q C 0.754 176.719 176.000 -0.058 0.000 0.888 516 Q CA 0.185 55.964 55.803 -0.041 0.000 0.934 516 Q CB 1.141 29.864 28.738 -0.026 0.000 1.093 516 Q HN 0.471 nan 8.270 nan 0.000 0.523 517 V N -0.988 118.880 119.914 -0.078 0.000 2.732 517 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 517 V C -2.624 173.332 176.094 -0.230 0.000 1.053 517 V CA -2.689 59.529 62.300 -0.136 0.000 0.957 517 V CB 1.145 32.910 31.823 -0.096 0.000 1.018 517 V HN -0.144 nan 8.190 nan 0.000 0.452 518 P HA 0.268 nan 4.420 nan 0.000 0.266 518 P C 0.705 177.661 177.300 -0.573 0.000 1.195 518 P CA 0.382 63.080 63.100 -0.671 0.000 0.768 518 P CB 0.980 31.772 31.700 -1.513 0.000 0.838 519 A N 3.713 126.334 122.820 -0.332 0.000 2.070 519 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 519 A C 1.539 179.102 177.584 -0.035 0.000 1.159 519 A CA 0.961 52.925 52.037 -0.120 0.000 0.656 519 A CB -1.127 17.871 19.000 -0.004 0.000 0.800 519 A HN 0.839 nan 8.150 nan 0.000 0.453 520 W N -1.344 119.992 121.300 0.061 0.000 3.139 520 W HA 0.560 5.220 4.660 0.000 0.000 0.260 520 W C 0.494 177.053 176.519 0.065 0.000 1.312 520 W CA -0.131 57.251 57.345 0.061 0.000 1.606 520 W CB -0.782 28.706 29.460 0.047 0.000 1.118 520 W HN 0.352 nan 8.180 nan 0.000 0.675 521 A N 2.478 125.186 122.820 -0.187 0.000 2.371 521 A HA 0.232 4.552 4.320 -0.000 0.000 0.257 521 A C 0.051 177.620 177.584 -0.025 0.000 1.089 521 A CA -0.006 51.962 52.037 -0.115 0.000 0.794 521 A CB 0.455 19.188 19.000 -0.446 0.000 1.029 521 A HN 0.099 nan 8.150 nan 0.000 0.488 522 D N 0.285 120.633 120.400 -0.087 0.000 2.529 522 D HA 0.493 5.133 4.640 -0.000 0.000 0.273 522 D C 0.524 176.421 176.300 -0.672 0.000 1.197 522 D CA 0.228 54.046 54.000 -0.303 0.000 1.070 522 D CB 1.015 41.732 40.800 -0.138 0.000 1.134 522 D HN 0.718 nan 8.370 nan 0.000 0.590 523 A N 0.018 122.390 122.820 -0.747 0.000 2.561 523 A HA 0.407 4.727 4.320 -0.000 0.000 0.251 523 A C 0.219 177.668 177.584 -0.224 0.000 1.062 523 A CA 0.317 52.076 52.037 -0.463 0.000 0.761 523 A CB -0.381 18.571 19.000 -0.079 0.000 0.986 523 A HN 0.505 nan 8.150 nan 0.000 0.510 524 A N 2.135 124.875 122.820 -0.132 0.000 2.263 524 A HA 0.595 4.915 4.320 -0.000 0.000 0.318 524 A C 0.150 177.709 177.584 -0.042 0.000 1.111 524 A CA -0.567 51.427 52.037 -0.071 0.000 0.901 524 A CB -0.027 18.959 19.000 -0.025 0.000 1.280 524 A HN 1.091 nan 8.150 nan 0.000 0.503 525 H N -0.769 118.191 119.070 -0.184 0.000 3.070 525 H HA 0.348 4.904 4.556 -0.000 0.000 0.313 525 H C 1.374 176.693 175.328 -0.016 0.000 0.997 525 H CA 1.625 57.550 56.048 -0.204 0.000 1.438 525 H CB 0.139 29.761 29.762 -0.233 0.000 1.455 525 H HN 1.484 nan 8.280 nan 0.000 0.575 526 G N 4.415 112.980 108.800 -0.390 0.000 2.217 526 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.246 526 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.246 526 G C 1.187 176.218 174.900 0.219 0.000 0.990 526 G CA 0.406 45.471 45.100 -0.058 0.000 0.627 526 G HN 0.639 nan 8.290 nan 0.000 0.522 527 D N 1.020 121.496 120.400 0.128 0.000 2.309 527 D HA -0.021 4.619 4.640 -0.000 0.000 0.212 527 D C 2.402 178.748 176.300 0.077 0.000 0.968 527 D CA 1.302 55.415 54.000 0.189 0.000 0.882 527 D CB 0.012 40.942 40.800 0.217 0.000 0.918 527 D HN 0.749 nan 8.370 nan 0.000 0.503 528 E N 0.783 120.845 120.200 -0.230 0.000 2.299 528 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 528 E C 1.998 178.386 176.600 -0.353 0.000 0.998 528 E CA 0.257 56.242 56.400 -0.692 0.000 0.851 528 E CB -0.526 28.474 29.700 -1.168 0.000 0.795 528 E HN 0.070 nan 8.360 nan 0.000 0.492 529 V N 2.295 122.091 119.914 -0.196 0.000 2.252 529 V HA -0.219 3.900 4.120 -0.000 0.000 0.249 529 V C -0.444 175.342 176.094 -0.514 0.000 1.056 529 V CA 2.546 64.705 62.300 -0.234 0.000 1.022 529 V CB -1.651 30.152 31.823 -0.033 0.000 0.641 529 V HN 0.277 nan 8.190 nan 0.000 0.445 530 P HA -0.144 nan 4.420 nan 0.000 0.218 530 P C 1.258 178.010 177.300 -0.912 0.000 1.148 530 P CA 1.528 63.941 63.100 -1.144 0.000 0.822 530 P CB -0.108 30.860 31.700 -1.220 0.000 0.784 531 Y N -1.188 118.801 120.300 -0.519 0.000 2.220 531 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 531 Y C 2.397 177.992 175.900 -0.509 0.000 1.129 531 Y CA 0.786 58.623 58.100 -0.437 0.000 1.161 531 Y CB -1.394 36.948 38.460 -0.198 0.000 0.997 531 Y HN -0.274 nan 8.280 nan 0.000 0.522 532 V N 0.241 119.899 119.914 -0.427 0.000 2.490 532 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 532 V C 1.879 177.757 176.094 -0.359 0.000 1.061 532 V CA 1.543 63.525 62.300 -0.530 0.000 1.064 532 V CB -0.576 30.953 31.823 -0.490 0.000 0.670 532 V HN 0.407 nan 8.190 nan 0.000 0.461 533 L N 0.096 121.091 121.223 -0.381 0.000 2.591 533 L HA 0.297 4.637 4.340 -0.000 0.000 0.228 533 L C 1.721 178.368 176.870 -0.371 0.000 1.133 533 L CA 0.760 55.398 54.840 -0.337 0.000 0.880 533 L CB -0.492 41.341 42.059 -0.377 0.000 1.033 533 L HN 0.535 nan 8.230 nan 0.000 0.450 534 G N 0.407 108.938 108.800 -0.448 0.000 2.160 534 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.251 534 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.251 534 G C 0.877 175.481 174.900 -0.494 0.000 1.008 534 G CA 0.280 45.102 45.100 -0.463 0.000 0.724 534 G HN 0.206 nan 8.290 nan 0.000 0.514 535 I N 0.685 120.882 120.570 -0.622 0.000 2.248 535 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 535 I C 0.482 176.198 176.117 -0.668 0.000 1.107 535 I CA 1.764 62.702 61.300 -0.602 0.000 1.373 535 I CB -2.049 35.509 38.000 -0.737 0.000 1.055 535 I HN 0.151 nan 8.210 nan 0.000 0.418 536 P HA -0.140 nan 4.420 nan 0.000 0.218 536 P C 2.118 179.204 177.300 -0.357 0.000 1.148 536 P CA 1.401 63.994 63.100 -0.846 0.000 0.822 536 P CB -0.098 31.101 31.700 -0.836 0.000 0.784 537 M N -1.244 118.153 119.600 -0.339 0.000 2.374 537 M HA -0.057 4.423 4.480 -0.000 0.000 0.264 537 M C 1.514 177.732 176.300 -0.136 0.000 1.067 537 M CA 1.443 56.615 55.300 -0.213 0.000 1.103 537 M CB -0.498 31.961 32.600 -0.236 0.000 1.402 537 M HN 0.031 nan 8.290 nan 0.000 0.444 538 I N -3.241 117.245 120.570 -0.140 0.000 3.974 538 I HA 0.506 4.676 4.170 -0.000 0.000 0.334 538 I C 0.696 176.796 176.117 -0.028 0.000 1.437 538 I CA -0.376 60.880 61.300 -0.073 0.000 1.113 538 I CB -0.471 37.486 38.000 -0.071 0.000 1.063 538 I HN 0.228 nan 8.210 nan 0.000 0.400 539 G N 2.264 111.058 108.800 -0.010 0.000 2.855 539 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.352 539 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.352 539 G C -2.840 172.157 174.900 0.162 0.000 1.415 539 G CA -0.883 44.268 45.100 0.084 0.000 0.871 539 G HN 0.276 nan 8.290 nan 0.000 0.543 540 P HA 0.327 nan 4.420 nan 0.000 0.265 540 P C 0.599 177.954 177.300 0.092 0.000 1.193 540 P CA 0.931 64.107 63.100 0.128 0.000 0.765 540 P CB 0.751 32.450 31.700 -0.003 0.000 0.823 541 T N -1.717 112.906 114.554 0.115 0.000 2.927 541 T HA 0.316 4.665 4.350 -0.000 0.000 0.286 541 T C 1.038 175.751 174.700 0.020 0.000 1.040 541 T CA -0.666 61.476 62.100 0.069 0.000 1.010 541 T CB 1.359 70.285 68.868 0.097 0.000 1.177 541 T HN 0.338 nan 8.240 nan 0.000 0.546 542 E N -0.721 119.480 120.200 0.002 0.000 2.110 542 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 542 E C 1.760 178.305 176.600 -0.092 0.000 0.988 542 E CA 0.795 57.179 56.400 -0.027 0.000 0.804 542 E CB -0.078 29.622 29.700 0.000 0.000 0.745 542 E HN 0.535 nan 8.360 nan 0.000 0.458 543 L N -0.341 120.781 121.223 -0.168 0.000 2.131 543 L HA 0.035 4.375 4.340 -0.000 0.000 0.206 543 L C 0.046 176.490 176.870 -0.711 0.000 1.087 543 L CA 1.310 55.859 54.840 -0.486 0.000 0.767 543 L CB 0.232 41.842 42.059 -0.749 0.000 0.917 543 L HN -0.010 nan 8.230 nan 0.000 0.441 544 F N 0.905 120.778 119.950 -0.128 0.000 2.453 544 F HA 0.410 4.937 4.527 -0.000 0.000 0.358 544 F C -1.645 174.102 175.800 -0.088 0.000 1.129 544 F CA -1.985 55.958 58.000 -0.095 0.000 1.200 544 F CB 0.574 39.537 39.000 -0.062 0.000 1.431 544 F HN -0.033 nan 8.300 nan 0.000 0.503 545 P HA -0.048 nan 4.420 nan 0.000 0.245 545 P C 0.733 177.907 177.300 -0.210 0.000 1.212 545 P CA 0.276 63.323 63.100 -0.088 0.000 0.774 545 P CB -0.029 31.624 31.700 -0.078 0.000 0.999 546 c N 1.885 120.254 118.600 -0.385 0.000 2.657 546 c HA 0.132 4.702 4.570 -0.000 0.000 0.420 546 c C 1.104 174.754 174.090 -0.732 0.000 1.323 546 c CA -0.312 55.662 56.329 -0.593 0.000 1.894 546 c CB -1.216 40.824 42.510 -0.784 0.000 2.681 546 c HN 0.218 nan 8.230 nan 0.000 0.613 547 N N 5.288 123.733 118.700 -0.424 0.000 2.739 547 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 547 N C -0.628 174.749 175.510 -0.222 0.000 1.168 547 N CA 0.226 53.121 53.050 -0.258 0.000 1.055 547 N CB -0.088 38.320 38.487 -0.132 0.000 1.393 547 N HN 0.506 nan 8.380 nan 0.000 0.514 548 F N 0.819 120.742 119.950 -0.045 0.000 2.607 548 F HA -0.079 4.448 4.527 -0.000 0.000 0.374 548 F C 1.850 177.646 175.800 -0.007 0.000 1.104 548 F CA -0.228 57.749 58.000 -0.039 0.000 1.296 548 F CB 0.109 39.054 39.000 -0.091 0.000 1.085 548 F HN 0.185 nan 8.300 nan 0.000 0.584 549 S N 2.691 118.524 115.700 0.222 0.000 2.713 549 S HA 0.352 4.822 4.470 -0.000 0.000 0.277 549 S C 1.020 175.703 174.600 0.137 0.000 1.168 549 S CA -0.856 57.431 58.200 0.144 0.000 0.994 549 S CB 1.223 64.502 63.200 0.132 0.000 1.054 549 S HN 0.653 nan 8.310 nan 0.000 0.555 550 K N 0.459 120.917 120.400 0.097 0.000 2.097 550 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 550 K C 1.727 178.379 176.600 0.087 0.000 1.049 550 K CA 1.162 57.497 56.287 0.080 0.000 0.933 550 K CB -0.355 32.185 32.500 0.067 0.000 0.717 550 K HN 0.476 nan 8.250 nan 0.000 0.442 551 N N 1.374 120.133 118.700 0.098 0.000 2.223 551 N HA -0.139 4.601 4.740 -0.000 0.000 0.185 551 N C 1.207 176.788 175.510 0.118 0.000 1.016 551 N CA 1.145 54.244 53.050 0.080 0.000 0.863 551 N CB -0.168 38.357 38.487 0.063 0.000 0.983 551 N HN 0.198 nan 8.380 nan 0.000 0.429 552 D N 0.348 120.889 120.400 0.235 0.000 2.144 552 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 552 D C 2.048 178.438 176.300 0.150 0.000 0.978 552 D CA 0.524 54.748 54.000 0.373 0.000 0.833 552 D CB -0.017 41.053 40.800 0.450 0.000 0.961 552 D HN 0.021 nan 8.370 nan 0.000 0.470 553 V N 1.775 121.715 119.914 0.044 0.000 2.307 553 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 553 V C 2.437 178.495 176.094 -0.060 0.000 1.045 553 V CA 1.197 63.456 62.300 -0.067 0.000 1.024 553 V CB -0.433 31.363 31.823 -0.045 0.000 0.651 553 V HN 0.243 nan 8.190 nan 0.000 0.449 554 M N -0.312 119.304 119.600 0.028 0.000 2.117 554 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 554 M C 2.198 178.521 176.300 0.038 0.000 1.065 554 M CA 2.040 57.395 55.300 0.092 0.000 1.114 554 M CB -0.719 31.953 32.600 0.120 0.000 1.361 554 M HN 0.326 nan 8.290 nan 0.000 0.408 555 L N -0.218 121.010 121.223 0.007 0.000 2.093 555 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 555 L C 2.419 179.237 176.870 -0.086 0.000 1.085 555 L CA 2.100 56.896 54.840 -0.074 0.000 0.755 555 L CB -1.016 40.970 42.059 -0.121 0.000 0.904 555 L HN 0.432 nan 8.230 nan 0.000 0.435 556 S N -0.313 115.387 115.700 0.001 0.000 2.368 556 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 556 S C 2.164 176.562 174.600 -0.336 0.000 1.030 556 S CA 1.312 59.440 58.200 -0.120 0.000 0.999 556 S CB -0.110 62.932 63.200 -0.263 0.000 0.844 556 S HN 0.593 nan 8.310 nan 0.000 0.459 557 A N 0.777 123.364 122.820 -0.388 0.000 1.902 557 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 557 A C 2.343 179.774 177.584 -0.256 0.000 1.181 557 A CA 1.807 53.509 52.037 -0.558 0.000 0.623 557 A CB -1.056 17.570 19.000 -0.623 0.000 0.818 557 A HN 0.453 nan 8.150 nan 0.000 0.443 558 V N -0.473 119.317 119.914 -0.208 0.000 2.295 558 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 558 V C 2.590 178.489 176.094 -0.324 0.000 1.049 558 V CA 2.009 64.097 62.300 -0.354 0.000 1.024 558 V CB -0.716 30.677 31.823 -0.717 0.000 0.648 558 V HN 0.377 nan 8.190 nan 0.000 0.447 559 V N -0.531 119.231 119.914 -0.254 0.000 2.295 559 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 559 V C 2.377 178.418 176.094 -0.088 0.000 1.049 559 V CA 2.406 64.602 62.300 -0.173 0.000 1.024 559 V CB -0.562 31.022 31.823 -0.399 0.000 0.648 559 V HN 0.461 nan 8.190 nan 0.000 0.447 560 M N -0.737 118.763 119.600 -0.167 0.000 2.213 560 M HA -0.165 4.314 4.480 -0.000 0.000 0.263 560 M C 2.232 178.666 176.300 0.224 0.000 1.062 560 M CA 1.878 57.167 55.300 -0.017 0.000 1.105 560 M CB -0.694 31.811 32.600 -0.159 0.000 1.385 560 M HN 0.369 nan 8.290 nan 0.000 0.417 561 T N -0.374 114.301 114.554 0.202 0.000 2.737 561 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 561 T C 1.485 176.300 174.700 0.191 0.000 1.038 561 T CA 1.287 63.485 62.100 0.163 0.000 1.144 561 T CB -0.295 68.590 68.868 0.027 0.000 0.866 561 T HN 0.258 nan 8.240 nan 0.000 0.434 562 Y N 0.002 120.466 120.300 0.275 0.000 2.145 562 Y HA -0.056 4.494 4.550 -0.000 0.000 0.286 562 Y C 2.384 178.499 175.900 0.358 0.000 1.145 562 Y CA 0.257 58.573 58.100 0.360 0.000 1.148 562 Y CB -0.667 38.148 38.460 0.593 0.000 0.981 562 Y HN 0.331 nan 8.280 nan 0.000 0.507 563 W N 0.449 121.872 121.300 0.204 0.000 2.355 563 W HA -0.240 4.420 4.660 -0.000 0.000 0.309 563 W C 2.483 179.047 176.519 0.075 0.000 1.206 563 W CA 2.057 59.450 57.345 0.080 0.000 1.284 563 W CB -0.631 28.823 29.460 -0.010 0.000 1.145 563 W HN 0.214 nan 8.180 nan 0.000 0.502 564 T N -2.367 112.363 114.554 0.294 0.000 2.951 564 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 564 T C 1.400 176.166 174.700 0.110 0.000 1.073 564 T CA 1.129 63.320 62.100 0.152 0.000 1.134 564 T CB -0.507 68.434 68.868 0.122 0.000 0.884 564 T HN -0.092 nan 8.240 nan 0.000 0.479 565 N N 0.882 119.668 118.700 0.143 0.000 2.120 565 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 565 N C 1.310 176.857 175.510 0.061 0.000 1.024 565 N CA 0.865 53.971 53.050 0.094 0.000 0.852 565 N CB -0.699 37.867 38.487 0.131 0.000 1.003 565 N HN 0.456 nan 8.380 nan 0.000 0.424 566 F N 1.590 121.481 119.950 -0.098 0.000 2.126 566 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 566 F C 2.124 177.846 175.800 -0.131 0.000 1.096 566 F CA 1.390 59.266 58.000 -0.207 0.000 1.255 566 F CB -0.491 38.298 39.000 -0.351 0.000 0.997 566 F HN 0.043 nan 8.300 nan 0.000 0.479 567 A N 0.088 122.878 122.820 -0.049 0.000 1.933 567 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 567 A C 2.224 179.732 177.584 -0.127 0.000 1.175 567 A CA 1.863 53.830 52.037 -0.118 0.000 0.628 567 A CB -0.610 18.373 19.000 -0.028 0.000 0.814 567 A HN 0.479 nan 8.150 nan 0.000 0.444 568 K N -1.143 119.211 120.400 -0.076 0.000 2.103 568 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 568 K C 1.678 178.227 176.600 -0.085 0.000 1.052 568 K CA 1.673 57.924 56.287 -0.059 0.000 0.945 568 K CB -0.035 32.451 32.500 -0.023 0.000 0.722 568 K HN 0.696 nan 8.250 nan 0.000 0.443 569 T N -5.355 109.126 114.554 -0.121 0.000 3.009 569 T HA 0.249 4.599 4.350 -0.000 0.000 0.267 569 T C 1.215 175.807 174.700 -0.180 0.000 0.942 569 T CA 0.295 62.328 62.100 -0.113 0.000 0.883 569 T CB 1.112 69.946 68.868 -0.056 0.000 1.192 569 T HN 0.245 nan 8.240 nan 0.000 0.524 570 G N 1.387 109.971 108.800 -0.361 0.000 2.157 570 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.248 570 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.248 570 G C -0.362 174.421 174.900 -0.195 0.000 0.979 570 G CA 0.159 44.947 45.100 -0.519 0.000 0.650 570 G HN 0.816 nan 8.290 nan 0.000 0.529 571 D N -0.412 119.909 120.400 -0.131 0.000 2.620 571 D HA 0.537 5.177 4.640 -0.000 0.000 0.252 571 D C -1.418 174.796 176.300 -0.144 0.000 1.207 571 D CA -2.067 51.850 54.000 -0.138 0.000 0.884 571 D CB 1.864 42.663 40.800 -0.000 0.000 1.262 571 D HN -0.021 nan 8.370 nan 0.000 0.552 572 P HA -0.045 nan 4.420 nan 0.000 0.223 572 P C 0.627 178.063 177.300 0.227 0.000 1.144 572 P CA 0.777 63.820 63.100 -0.095 0.000 0.783 572 P CB 0.325 31.736 31.700 -0.482 0.000 0.771 573 N N -1.619 117.168 118.700 0.144 0.000 2.373 573 N HA 0.028 4.768 4.740 -0.000 0.000 0.181 573 N C 0.408 175.996 175.510 0.130 0.000 1.082 573 N CA 0.563 53.743 53.050 0.217 0.000 0.885 573 N CB 0.221 38.838 38.487 0.217 0.000 0.977 573 N HN 0.254 nan 8.380 nan 0.000 0.462 574 Q N 0.073 119.921 119.800 0.081 0.000 2.377 574 Q HA 0.339 4.679 4.340 -0.000 0.000 0.271 574 Q C -1.965 174.055 176.000 0.033 0.000 1.077 574 Q CA -1.642 54.192 55.803 0.051 0.000 0.820 574 Q CB 2.728 31.489 28.738 0.038 0.000 1.347 574 Q HN 0.005 nan 8.270 nan 0.000 0.444 575 P HA 0.066 nan 4.420 nan 0.000 0.264 575 P C 0.107 177.419 177.300 0.019 0.000 1.259 575 P CA 0.168 63.280 63.100 0.021 0.000 0.841 575 P CB 0.827 32.532 31.700 0.008 0.000 1.232 576 V N 3.515 123.439 119.914 0.016 0.000 2.408 576 V HA 0.225 4.345 4.120 -0.000 0.000 0.267 576 V C -2.122 173.982 176.094 0.016 0.000 1.047 576 V CA -1.598 60.704 62.300 0.004 0.000 0.937 576 V CB 0.449 32.259 31.823 -0.021 0.000 0.999 576 V HN 0.037 nan 8.190 nan 0.000 0.472 577 P HA 0.168 nan 4.420 nan 0.000 0.274 577 P C -0.514 176.786 177.300 0.001 0.000 1.237 577 P CA -0.474 62.639 63.100 0.021 0.000 0.793 577 P CB 0.435 32.147 31.700 0.019 0.000 0.977 578 Q N 2.188 121.984 119.800 -0.007 0.000 2.553 578 Q HA 0.190 4.530 4.340 -0.000 0.000 0.221 578 Q C -0.518 175.454 176.000 -0.046 0.000 1.219 578 Q CA 0.441 56.219 55.803 -0.041 0.000 0.955 578 Q CB -0.062 28.654 28.738 -0.037 0.000 1.399 578 Q HN 0.412 nan 8.270 nan 0.000 0.551 579 D N 0.488 120.850 120.400 -0.065 0.000 2.442 579 D HA 0.349 4.989 4.640 -0.000 0.000 0.254 579 D C -0.250 175.880 176.300 -0.284 0.000 1.069 579 D CA -0.434 53.500 54.000 -0.110 0.000 1.017 579 D CB 1.352 42.120 40.800 -0.054 0.000 1.172 579 D HN 0.045 nan 8.370 nan 0.000 0.561 580 T N 1.286 115.680 114.554 -0.265 0.000 2.743 580 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 580 T C 0.158 174.746 174.700 -0.187 0.000 0.972 580 T CA -0.527 61.353 62.100 -0.368 0.000 0.967 580 T CB 0.850 69.574 68.868 -0.239 0.000 0.926 580 T HN 0.084 nan 8.240 nan 0.000 0.459 581 K N 1.449 121.866 120.400 0.028 0.000 2.395 581 K HA 0.483 4.803 4.320 -0.000 0.000 0.245 581 K C 0.242 176.897 176.600 0.091 0.000 1.017 581 K CA -1.013 55.311 56.287 0.062 0.000 0.852 581 K CB 1.138 33.760 32.500 0.204 0.000 1.311 581 K HN 0.237 nan 8.250 nan 0.000 0.452 582 F N 0.774 120.798 119.950 0.123 0.000 2.192 582 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 582 F C 2.142 177.992 175.800 0.083 0.000 1.079 582 F CA 0.970 59.022 58.000 0.086 0.000 1.303 582 F CB -0.406 38.624 39.000 0.051 0.000 1.024 582 F HN 0.492 nan 8.300 nan 0.000 0.494 583 I N -0.100 120.616 120.570 0.243 0.000 2.335 583 I HA -0.313 3.857 4.170 -0.000 0.000 0.251 583 I C 2.173 178.281 176.117 -0.014 0.000 1.129 583 I CA 1.828 63.181 61.300 0.088 0.000 1.402 583 I CB -0.576 37.456 38.000 0.055 0.000 1.069 583 I HN 0.111 nan 8.210 nan 0.000 0.424 584 H N 0.361 119.468 119.070 0.062 0.000 2.457 584 H HA -0.054 4.502 4.556 -0.000 0.000 0.294 584 H C 1.734 177.076 175.328 0.024 0.000 1.064 584 H CA 1.948 58.007 56.048 0.018 0.000 1.330 584 H CB -0.330 29.436 29.762 0.006 0.000 1.395 584 H HN 0.520 nan 8.280 nan 0.000 0.541 585 T N -3.597 111.058 114.554 0.169 0.000 9.639 585 T HA -0.261 4.088 4.350 -0.000 0.000 0.362 585 T C 0.403 175.164 174.700 0.102 0.000 1.812 585 T CA 1.545 63.721 62.100 0.127 0.000 2.782 585 T CB -1.199 67.721 68.868 0.088 0.000 2.606 585 T HN 0.275 nan 8.240 nan 0.000 1.105 586 K N 1.283 121.744 120.400 0.102 0.000 2.509 586 K HA 0.655 4.975 4.320 -0.000 0.000 0.266 586 K C -3.175 173.442 176.600 0.029 0.000 0.987 586 K CA -2.256 54.066 56.287 0.059 0.000 0.868 586 K CB 1.804 34.338 32.500 0.057 0.000 1.421 586 K HN 0.028 nan 8.250 nan 0.000 0.444 587 P HA 0.017 nan 4.420 nan 0.000 0.265 587 P C -0.398 176.870 177.300 -0.055 0.000 1.193 587 P CA -0.017 63.052 63.100 -0.050 0.000 0.765 587 P CB 0.320 31.997 31.700 -0.038 0.000 0.823 588 N N 3.279 121.896 118.700 -0.139 0.000 2.406 588 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 588 N C 0.756 176.276 175.510 0.016 0.000 1.203 588 N CA 0.184 53.169 53.050 -0.108 0.000 0.945 588 N CB 0.180 38.481 38.487 -0.310 0.000 1.165 588 N HN 0.226 nan 8.380 nan 0.000 0.485 589 R N 2.588 123.150 120.500 0.103 0.000 2.339 589 R HA -0.003 4.337 4.340 -0.000 0.000 0.199 589 R C 0.250 176.501 176.300 -0.082 0.000 1.018 589 R CA 0.752 56.843 56.100 -0.014 0.000 1.036 589 R CB 0.082 30.318 30.300 -0.106 0.000 0.899 589 R HN 0.475 nan 8.270 nan 0.000 0.473 590 F N 0.353 120.280 119.950 -0.039 0.000 2.664 590 F HA 0.191 4.717 4.527 -0.000 0.000 0.303 590 F C 1.633 177.436 175.800 0.005 0.000 1.092 590 F CA -0.418 57.590 58.000 0.012 0.000 1.305 590 F CB 0.096 39.129 39.000 0.055 0.000 1.054 590 F HN -0.055 nan 8.300 nan 0.000 0.565 591 E N 0.569 120.836 120.200 0.111 0.000 2.114 591 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 591 E C 1.003 177.642 176.600 0.064 0.000 1.008 591 E CA 1.333 57.763 56.400 0.051 0.000 0.810 591 E CB 0.018 29.714 29.700 -0.005 0.000 0.739 591 E HN 0.298 nan 8.360 nan 0.000 0.456 592 E N 0.033 120.264 120.200 0.052 0.000 2.496 592 E HA 0.099 4.449 4.350 -0.000 0.000 0.200 592 E C -0.796 175.847 176.600 0.073 0.000 1.016 592 E CA 0.005 56.434 56.400 0.049 0.000 0.962 592 E CB 1.081 30.789 29.700 0.013 0.000 1.071 592 E HN -0.049 nan 8.360 nan 0.000 0.457 593 V N 1.594 121.589 119.914 0.135 0.000 2.275 593 V HA 0.450 4.570 4.120 -0.000 0.000 0.272 593 V C 0.152 176.423 176.094 0.294 0.000 1.028 593 V CA -0.930 61.473 62.300 0.170 0.000 0.810 593 V CB 1.021 32.935 31.823 0.152 0.000 1.043 593 V HN 0.148 nan 8.190 nan 0.000 0.453 594 A N 5.131 128.093 122.820 0.237 0.000 2.328 594 A HA 0.449 4.768 4.320 -0.000 0.000 0.284 594 A C -0.483 177.308 177.584 0.346 0.000 1.160 594 A CA -0.423 51.793 52.037 0.299 0.000 0.818 594 A CB 0.312 19.442 19.000 0.218 0.000 1.087 594 A HN 0.850 nan 8.150 nan 0.000 0.504 595 W N 4.755 126.157 121.300 0.171 0.000 2.497 595 W HA 0.304 4.964 4.660 -0.000 0.000 0.354 595 W C -0.439 176.222 176.519 0.237 0.000 1.111 595 W CA -0.427 56.983 57.345 0.109 0.000 1.510 595 W CB -0.191 29.212 29.460 -0.096 0.000 1.466 595 W HN 0.659 nan 8.180 nan 0.000 0.409 596 T N 5.853 120.742 114.554 0.558 0.000 2.918 596 T HA 0.105 4.455 4.350 -0.000 0.000 0.302 596 T C 0.550 175.453 174.700 0.338 0.000 1.045 596 T CA -0.360 61.963 62.100 0.372 0.000 1.114 596 T CB 0.966 69.965 68.868 0.218 0.000 0.965 596 T HN 0.348 nan 8.240 nan 0.000 0.540 597 R N 1.180 121.738 120.500 0.096 0.000 2.643 597 R HA 0.098 4.438 4.340 -0.000 0.000 0.270 597 R C -0.670 175.597 176.300 -0.056 0.000 1.061 597 R CA -0.364 55.562 56.100 -0.291 0.000 1.107 597 R CB 0.215 30.333 30.300 -0.304 0.000 0.999 597 R HN 0.700 nan 8.270 nan 0.000 0.460 598 Y N 2.692 122.871 120.300 -0.203 0.000 2.299 598 Y HA 0.249 4.799 4.550 -0.000 0.000 0.326 598 Y C -0.646 175.228 175.900 -0.043 0.000 1.164 598 Y CA 0.268 58.348 58.100 -0.033 0.000 1.234 598 Y CB 1.040 39.535 38.460 0.058 0.000 1.219 598 Y HN 0.707 nan 8.280 nan 0.000 0.497 599 S N 3.982 119.445 115.700 -0.396 0.000 2.564 599 S HA 0.206 4.675 4.470 -0.000 0.000 0.274 599 S C 0.140 174.480 174.600 -0.432 0.000 1.124 599 S CA -0.953 57.112 58.200 -0.224 0.000 0.869 599 S CB 1.894 65.014 63.200 -0.133 0.000 1.105 599 S HN 0.878 nan 8.310 nan 0.000 0.472 600 Q N 0.747 120.463 119.800 -0.141 0.000 2.291 600 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 600 Q C 1.806 177.755 176.000 -0.084 0.000 0.970 600 Q CA 1.319 57.071 55.803 -0.084 0.000 0.876 600 Q CB -0.060 28.696 28.738 0.029 0.000 0.935 600 Q HN 0.788 nan 8.270 nan 0.000 0.455 601 K N -0.082 120.266 120.400 -0.087 0.000 2.005 601 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 601 K C 0.946 177.546 176.600 0.000 0.000 1.044 601 K CA 1.646 57.917 56.287 -0.027 0.000 0.942 601 K CB 0.221 32.703 32.500 -0.030 0.000 0.727 601 K HN 0.174 nan 8.250 nan 0.000 0.439 602 D N 0.328 120.651 120.400 -0.128 0.000 2.355 602 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 602 D C -0.132 175.862 176.300 -0.511 0.000 1.010 602 D CA 0.220 54.097 54.000 -0.206 0.000 0.875 602 D CB 0.366 41.079 40.800 -0.145 0.000 0.966 602 D HN 0.245 nan 8.370 nan 0.000 0.512 603 Q N 0.690 120.138 119.800 -0.586 0.000 2.416 603 Q HA -0.185 4.155 4.340 -0.000 0.000 0.319 603 Q C -0.407 175.380 176.000 -0.356 0.000 1.318 603 Q CA 0.146 55.454 55.803 -0.826 0.000 0.915 603 Q CB -1.672 26.766 28.738 -0.500 0.000 1.184 603 Q HN 0.413 nan 8.270 nan 0.000 0.444 604 L N 1.417 122.519 121.223 -0.201 0.000 2.416 604 L HA 0.334 4.674 4.340 -0.000 0.000 0.272 604 L C 0.240 177.339 176.870 0.381 0.000 1.161 604 L CA -0.195 54.678 54.840 0.056 0.000 0.845 604 L CB 0.041 42.120 42.059 0.035 0.000 1.119 604 L HN 0.222 nan 8.230 nan 0.000 0.464 605 Y N 1.886 122.326 120.300 0.233 0.000 2.588 605 Y HA 0.646 5.196 4.550 -0.000 0.000 0.343 605 Y C -1.213 174.776 175.900 0.149 0.000 1.065 605 Y CA -1.859 56.461 58.100 0.366 0.000 1.038 605 Y CB 1.217 39.944 38.460 0.445 0.000 1.297 605 Y HN 0.309 nan 8.280 nan 0.000 0.467 606 L N 3.249 124.462 121.223 -0.016 0.000 2.265 606 L HA 0.376 4.716 4.340 -0.000 0.000 0.288 606 L C -0.665 176.129 176.870 -0.128 0.000 1.058 606 L CA -0.250 54.340 54.840 -0.417 0.000 0.809 606 L CB 0.112 41.382 42.059 -1.314 0.000 1.179 606 L HN 0.882 nan 8.230 nan 0.000 0.429 607 H N 5.431 124.355 119.070 -0.243 0.000 2.911 607 H HA 0.387 4.943 4.556 -0.000 0.000 0.273 607 H C -0.549 174.730 175.328 -0.082 0.000 1.157 607 H CA -0.236 55.744 56.048 -0.113 0.000 1.402 607 H CB 0.157 29.788 29.762 -0.219 0.000 1.463 607 H HN 0.651 nan 8.280 nan 0.000 0.475 608 I N 6.174 126.627 120.570 -0.196 0.000 2.308 608 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 608 I C 0.888 176.834 176.117 -0.286 0.000 1.078 608 I CA 0.344 61.579 61.300 -0.109 0.000 1.292 608 I CB 0.484 38.370 38.000 -0.190 0.000 1.423 608 I HN 0.788 nan 8.210 nan 0.000 0.493 609 G N 4.748 113.510 108.800 -0.064 0.000 2.554 609 G HA2 0.348 4.308 3.960 -0.000 0.000 0.306 609 G HA3 0.348 4.308 3.960 -0.000 0.000 0.306 609 G C -0.004 174.845 174.900 -0.085 0.000 1.320 609 G CA -0.730 44.319 45.100 -0.084 0.000 0.800 609 G HN 0.387 nan 8.290 nan 0.000 0.481 610 L N -0.549 120.615 121.223 -0.097 0.000 2.551 610 L HA 0.203 4.543 4.340 -0.000 0.000 0.228 610 L C 0.957 177.757 176.870 -0.116 0.000 1.153 610 L CA 0.924 55.693 54.840 -0.118 0.000 0.851 610 L CB -0.141 41.869 42.059 -0.081 0.000 0.959 610 L HN 0.245 nan 8.230 nan 0.000 0.451 611 K N 0.940 121.284 120.400 -0.093 0.000 2.877 611 K HA 0.271 4.591 4.320 -0.000 0.000 0.176 611 K C -2.401 174.093 176.600 -0.178 0.000 1.075 611 K CA -1.399 54.808 56.287 -0.134 0.000 0.939 611 K CB 1.033 33.480 32.500 -0.089 0.000 1.237 611 K HN -0.074 nan 8.250 nan 0.000 0.607 612 P HA 0.162 nan 4.420 nan 0.000 0.274 612 P C -0.752 176.354 177.300 -0.322 0.000 1.231 612 P CA -0.196 62.654 63.100 -0.417 0.000 0.790 612 P CB 0.957 31.916 31.700 -1.234 0.000 0.951 613 R N -0.659 119.707 120.500 -0.223 0.000 3.033 613 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 613 R C -1.743 174.440 176.300 -0.196 0.000 0.997 613 R CA -1.068 54.919 56.100 -0.188 0.000 0.851 613 R CB -0.116 30.070 30.300 -0.190 0.000 1.297 613 R HN 0.070 nan 8.270 nan 0.000 0.518 614 V N 2.065 121.878 119.914 -0.168 0.000 2.498 614 V HA 0.353 4.473 4.120 -0.000 0.000 0.279 614 V C 0.062 175.985 176.094 -0.285 0.000 1.048 614 V CA -0.017 62.157 62.300 -0.210 0.000 0.967 614 V CB 1.123 32.905 31.823 -0.069 0.000 0.988 614 V HN 0.614 nan 8.190 nan 0.000 0.473 615 K N 3.587 123.660 120.400 -0.546 0.000 2.279 615 K HA 0.715 5.035 4.320 -0.000 0.000 0.238 615 K C -0.750 175.672 176.600 -0.298 0.000 1.084 615 K CA -0.939 55.069 56.287 -0.464 0.000 0.885 615 K CB 2.040 34.214 32.500 -0.543 0.000 1.319 615 K HN 0.833 nan 8.250 nan 0.000 0.494 616 E N 0.181 120.396 120.200 0.025 0.000 2.317 616 E HA 0.286 4.636 4.350 -0.000 0.000 0.270 616 E C -1.051 175.697 176.600 0.247 0.000 0.885 616 E CA -0.880 55.551 56.400 0.051 0.000 0.760 616 E CB 1.267 30.884 29.700 -0.138 0.000 1.227 616 E HN 0.555 nan 8.360 nan 0.000 0.434 617 H N 0.431 119.652 119.070 0.252 0.000 2.591 617 H HA -0.237 4.319 4.556 -0.000 0.000 0.325 617 H C -0.911 174.495 175.328 0.131 0.000 1.096 617 H CA 0.654 56.781 56.048 0.131 0.000 1.108 617 H CB -1.962 27.840 29.762 0.066 0.000 1.590 617 H HN 0.561 nan 8.280 nan 0.000 0.399 618 Y N 2.778 123.021 120.300 -0.094 0.000 2.802 618 Y HA -0.080 4.470 4.550 -0.000 0.000 0.333 618 Y C 1.211 177.090 175.900 -0.034 0.000 1.244 618 Y CA 0.636 58.566 58.100 -0.282 0.000 1.558 618 Y CB 0.241 38.266 38.460 -0.726 0.000 1.233 618 Y HN 0.504 nan 8.280 nan 0.000 0.547 619 R N 3.173 123.394 120.500 -0.465 0.000 3.266 619 R HA -0.310 4.030 4.340 -0.000 0.000 0.245 619 R C 1.360 177.597 176.300 -0.106 0.000 0.941 619 R CA 0.351 56.255 56.100 -0.327 0.000 0.638 619 R CB -1.591 28.413 30.300 -0.494 0.000 1.019 619 R HN 0.813 nan 8.270 nan 0.000 0.462 620 A N 0.771 123.576 122.820 -0.025 0.000 1.927 620 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 620 A C 1.864 179.437 177.584 -0.018 0.000 1.185 620 A CA 1.839 53.882 52.037 0.010 0.000 0.639 620 A CB -0.228 18.784 19.000 0.020 0.000 0.820 620 A HN 0.515 nan 8.150 nan 0.000 0.451 621 N N -0.089 118.586 118.700 -0.041 0.000 2.058 621 N HA -0.124 4.616 4.740 -0.000 0.000 0.191 621 N C 1.559 177.029 175.510 -0.065 0.000 1.037 621 N CA 1.442 54.456 53.050 -0.059 0.000 0.848 621 N CB -0.297 38.146 38.487 -0.074 0.000 1.021 621 N HN 0.357 nan 8.380 nan 0.000 0.422 622 K N 0.932 121.302 120.400 -0.051 0.000 2.155 622 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 622 K C 2.153 178.843 176.600 0.150 0.000 1.052 622 K CA 0.285 56.573 56.287 0.001 0.000 0.948 622 K CB -0.642 31.916 32.500 0.096 0.000 0.728 622 K HN 0.034 nan 8.250 nan 0.000 0.448 623 V N 2.524 122.520 119.914 0.137 0.000 2.358 623 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 623 V C 1.947 178.125 176.094 0.139 0.000 1.047 623 V CA 1.546 63.955 62.300 0.182 0.000 1.035 623 V CB -0.420 31.472 31.823 0.115 0.000 0.658 623 V HN 0.347 nan 8.190 nan 0.000 0.452 624 N N -0.093 118.641 118.700 0.057 0.000 2.331 624 N HA -0.087 4.653 4.740 -0.000 0.000 0.180 624 N C 1.733 177.239 175.510 -0.006 0.000 1.019 624 N CA 1.038 54.104 53.050 0.027 0.000 0.881 624 N CB -0.065 38.417 38.487 -0.008 0.000 0.972 624 N HN 0.401 nan 8.380 nan 0.000 0.435 625 L N -0.007 121.173 121.223 -0.071 0.000 2.017 625 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 625 L C 1.823 178.574 176.870 -0.199 0.000 1.073 625 L CA 1.651 56.365 54.840 -0.211 0.000 0.745 625 L CB -0.798 41.019 42.059 -0.403 0.000 0.894 625 L HN 0.123 nan 8.230 nan 0.000 0.432 626 W N -0.728 120.609 121.300 0.062 0.000 2.418 626 W HA -0.015 4.645 4.660 -0.000 0.000 0.292 626 W C 2.291 178.828 176.519 0.029 0.000 1.213 626 W CA 0.551 57.928 57.345 0.054 0.000 1.283 626 W CB -0.105 29.373 29.460 0.031 0.000 1.119 626 W HN 0.081 nan 8.180 nan 0.000 0.542 627 L N -0.431 120.932 121.223 0.233 0.000 2.375 627 L HA 0.034 4.374 4.340 -0.000 0.000 0.215 627 L C 1.760 178.695 176.870 0.108 0.000 1.108 627 L CA 1.042 55.972 54.840 0.149 0.000 0.830 627 L CB -0.267 41.861 42.059 0.115 0.000 0.959 627 L HN 0.042 nan 8.230 nan 0.000 0.457 628 E N -0.754 119.493 120.200 0.079 0.000 2.419 628 E HA -0.030 4.320 4.350 -0.000 0.000 0.197 628 E C 1.712 178.341 176.600 0.048 0.000 0.920 628 E CA 0.027 56.459 56.400 0.053 0.000 1.085 628 E CB 0.005 29.717 29.700 0.020 0.000 1.084 628 E HN 0.064 nan 8.360 nan 0.000 0.490 629 L N 1.748 122.976 121.223 0.008 0.000 2.044 629 L HA -0.068 4.272 4.340 -0.000 0.000 0.205 629 L C 2.221 179.116 176.870 0.041 0.000 1.075 629 L CA 1.333 56.174 54.840 0.001 0.000 0.747 629 L CB -0.289 41.734 42.059 -0.059 0.000 0.903 629 L HN -0.050 nan 8.230 nan 0.000 0.435 630 V N 0.643 120.552 119.914 -0.009 0.000 2.282 630 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 630 V C -0.099 176.043 176.094 0.081 0.000 1.057 630 V CA 2.368 64.655 62.300 -0.022 0.000 1.032 630 V CB -1.709 30.101 31.823 -0.021 0.000 0.645 630 V HN 0.357 nan 8.190 nan 0.000 0.447 631 P HA -0.177 nan 4.420 nan 0.000 0.216 631 P C 1.543 178.941 177.300 0.162 0.000 1.150 631 P CA 1.639 64.853 63.100 0.191 0.000 0.837 631 P CB -0.048 31.751 31.700 0.166 0.000 0.786 632 H N -0.432 118.673 119.070 0.059 0.000 2.321 632 H HA -0.048 4.508 4.556 -0.000 0.000 0.300 632 H C 1.755 177.109 175.328 0.044 0.000 1.087 632 H CA 1.491 57.562 56.048 0.039 0.000 1.319 632 H CB -0.871 28.900 29.762 0.016 0.000 1.379 632 H HN -0.039 nan 8.280 nan 0.000 0.501 633 L N -0.752 120.525 121.223 0.091 0.000 2.093 633 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 633 L C 2.534 179.442 176.870 0.063 0.000 1.085 633 L CA 1.571 56.435 54.840 0.040 0.000 0.755 633 L CB -0.732 41.349 42.059 0.037 0.000 0.904 633 L HN 0.511 nan 8.230 nan 0.000 0.435 634 H N 0.323 119.355 119.070 -0.062 0.000 2.353 634 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 634 H C 1.950 177.260 175.328 -0.030 0.000 1.090 634 H CA 1.565 57.553 56.048 -0.100 0.000 1.327 634 H CB 0.320 30.041 29.762 -0.069 0.000 1.383 634 H HN 0.272 nan 8.280 nan 0.000 0.508 635 N N 0.447 119.127 118.700 -0.033 0.000 2.550 635 N HA -0.064 4.676 4.740 -0.000 0.000 0.186 635 N C 1.635 177.100 175.510 -0.074 0.000 1.110 635 N CA 0.192 53.181 53.050 -0.102 0.000 0.912 635 N CB -0.135 38.290 38.487 -0.104 0.000 0.968 635 N HN 0.378 nan 8.380 nan 0.000 0.448 636 L N -1.129 120.065 121.223 -0.048 0.000 2.291 636 L HA 0.044 4.384 4.340 -0.000 0.000 0.214 636 L C 0.263 177.141 176.870 0.015 0.000 1.120 636 L CA 0.549 55.367 54.840 -0.038 0.000 0.799 636 L CB -0.203 41.837 42.059 -0.031 0.000 0.925 636 L HN 0.185 nan 8.230 nan 0.000 0.446 637 N N -1.090 117.661 118.700 0.086 0.000 2.405 637 N HA 0.251 4.991 4.740 -0.000 0.000 0.285 637 N C -1.204 174.363 175.510 0.096 0.000 1.262 637 N CA -0.591 52.485 53.050 0.043 0.000 0.773 637 N CB 1.891 40.340 38.487 -0.063 0.000 1.490 637 N HN -0.148 nan 8.380 nan 0.000 0.486 638 D N 0.581 120.982 120.400 0.002 0.000 2.225 638 D HA 0.268 4.908 4.640 -0.000 0.000 0.248 638 D C -0.329 175.973 176.300 0.003 0.000 1.096 638 D CA 0.336 54.366 54.000 0.050 0.000 0.863 638 D CB 1.060 41.878 40.800 0.029 0.000 1.156 638 D HN 0.323 nan 8.370 nan 0.000 0.450 639 H N 1.177 120.260 119.070 0.022 0.000 2.679 639 H HA 0.321 4.877 4.556 -0.000 0.000 0.367 639 H C -0.219 175.154 175.328 0.076 0.000 1.162 639 H CA -0.683 55.381 56.048 0.027 0.000 1.181 639 H CB 2.487 32.277 29.762 0.047 0.000 1.693 639 H HN 0.561 nan 8.280 nan 0.000 0.538 640 H N -0.017 119.101 119.070 0.081 0.000 2.961 640 H HA 0.356 4.912 4.556 -0.000 0.000 0.371 640 H C -1.185 174.101 175.328 -0.071 0.000 1.190 640 H CA -0.761 55.307 56.048 0.033 0.000 1.138 640 H CB 1.440 31.178 29.762 -0.040 0.000 1.816 640 H HN 0.620 nan 8.280 nan 0.000 0.551 641 H N 0.048 119.113 119.070 -0.008 0.000 2.649 641 H HA 0.497 5.053 4.556 -0.000 0.000 0.337 641 H C 0.089 175.293 175.328 -0.207 0.000 1.282 641 H CA -0.265 55.758 56.048 -0.042 0.000 1.333 641 H CB 1.079 30.823 29.762 -0.030 0.000 1.787 641 H HN 0.549 nan 8.280 nan 0.000 0.632 642 H N 0.000 119.255 119.070 0.308 0.000 2.539 642 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 642 H CA 0.000 56.153 56.048 0.174 0.000 1.023 642 H CB 0.000 29.828 29.762 0.111 0.000 1.292 642 H HN 0.000 nan 8.280 nan 0.000 0.496