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 1ukj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHGSNKLPGF ATRAIHHGYD PQDHGGALVP PVYQTATFTF PTVEYGAACF DATA SEQUENCE AGEQAGHFYS RISNPTLNLL EARMASLEGG EAGLALASGM GAITSTLWTL DATA SEQUENCE LRPGDEVLLG NTLYGCTFAF LHHGIGEFGV KLRHVDMADL QALEAAMTPA DATA SEQUENCE TRVIYFESPA NPNMHMADIA GVAKIARKHG ATVVVDNTYC TPYLQRPLEL DATA SEQUENCE GADLVVHSAT XYLSGHGDIT AGIVVGSQAL VDRIRLQGLK DMTGAVLSPH DATA SEQUENCE DAALLMRGIK TLNLRMDRHC ANAQVLAEFL ARQPQVELIH YPGLASFPQY DATA SEQUENCE TLARQQMSQP GGMIAFELKG GIGAGRRFMN ALQLFSRAVS LGDAESLAQH DATA SEQUENCE PASMTHSSYT PEERAHYGIS EGLVRLSVGL EDIDDLLADV QQALKASA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.333 55.300 0.056 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 H N -0.333 118.700 119.070 -0.063 0.000 4.382 2 H HA 0.701 5.257 4.556 -0.000 0.000 0.429 2 H C 1.254 176.605 175.328 0.039 0.000 1.194 2 H CA 0.132 56.145 56.048 -0.059 0.000 0.703 2 H CB 1.621 31.290 29.762 -0.155 0.000 1.005 2 H HN 0.416 nan 8.280 nan 0.000 0.764 3 G N 0.611 109.446 108.800 0.058 0.000 2.934 3 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.231 3 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.231 3 G C 0.537 175.625 174.900 0.314 0.000 1.235 3 G CA 1.006 46.214 45.100 0.180 0.000 0.812 3 G HN 0.669 nan 8.290 nan 0.000 0.521 4 S N 1.102 116.866 115.700 0.107 0.000 2.512 4 S HA 0.683 5.153 4.470 -0.000 0.000 0.291 4 S C 0.394 174.989 174.600 -0.008 0.000 1.151 4 S CA 0.392 58.627 58.200 0.059 0.000 1.120 4 S CB 0.167 63.269 63.200 -0.164 0.000 1.029 4 S HN 0.602 nan 8.310 nan 0.000 0.485 5 N N 2.671 121.351 118.700 -0.034 0.000 2.505 5 N HA 0.246 4.986 4.740 -0.000 0.000 0.240 5 N C 0.390 175.882 175.510 -0.030 0.000 1.677 5 N CA -0.336 52.691 53.050 -0.040 0.000 1.492 5 N CB 0.257 38.693 38.487 -0.086 0.000 0.839 5 N HN 0.275 nan 8.380 nan 0.000 1.028 6 K N 0.843 121.210 120.400 -0.055 0.000 2.216 6 K HA 0.443 4.763 4.320 -0.000 0.000 0.207 6 K C 0.166 176.745 176.600 -0.036 0.000 1.041 6 K CA 0.464 56.736 56.287 -0.026 0.000 0.966 6 K CB 0.822 33.318 32.500 -0.007 0.000 0.955 6 K HN 0.337 nan 8.250 nan 0.000 0.468 7 L N 2.376 123.559 121.223 -0.067 0.000 2.310 7 L HA 0.164 4.504 4.340 -0.000 0.000 0.266 7 L C -2.677 174.158 176.870 -0.059 0.000 1.432 7 L CA -0.751 54.059 54.840 -0.049 0.000 0.696 7 L CB 1.292 43.344 42.059 -0.012 0.000 0.898 7 L HN -0.004 nan 8.230 nan 0.000 0.534 8 P HA 0.227 nan 4.420 nan 0.000 0.272 8 P C 0.533 177.838 177.300 0.009 0.000 1.223 8 P CA 0.038 63.079 63.100 -0.098 0.000 0.784 8 P CB 0.656 32.198 31.700 -0.263 0.000 0.923 9 G N 0.468 109.311 108.800 0.070 0.000 2.690 9 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.239 9 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.239 9 G C 0.495 175.489 174.900 0.156 0.000 1.233 9 G CA -0.444 44.729 45.100 0.122 0.000 0.847 9 G HN 0.478 nan 8.290 nan 0.000 0.588 10 F N 1.878 121.867 119.950 0.066 0.000 2.065 10 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 10 F C 2.750 178.590 175.800 0.066 0.000 1.112 10 F CA 2.634 60.680 58.000 0.076 0.000 1.212 10 F CB -0.234 38.853 39.000 0.145 0.000 0.975 10 F HN 0.407 nan 8.300 nan 0.000 0.476 11 A N -1.037 121.972 122.820 0.315 0.000 2.024 11 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 11 A C 2.116 179.759 177.584 0.099 0.000 1.164 11 A CA 2.189 54.327 52.037 0.167 0.000 0.643 11 A CB -1.330 17.764 19.000 0.156 0.000 0.806 11 A HN 0.478 nan 8.150 nan 0.000 0.451 12 T N -1.019 113.611 114.554 0.126 0.000 2.942 12 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 12 T C 2.064 176.873 174.700 0.180 0.000 1.062 12 T CA 1.320 63.533 62.100 0.188 0.000 1.139 12 T CB -0.106 68.865 68.868 0.172 0.000 0.883 12 T HN 0.507 nan 8.240 nan 0.000 0.468 13 R N 0.887 121.410 120.500 0.038 0.000 2.093 13 R HA 0.207 4.547 4.340 -0.000 0.000 0.224 13 R C 2.431 178.696 176.300 -0.060 0.000 1.101 13 R CA 0.901 57.000 56.100 -0.002 0.000 0.979 13 R CB -0.208 29.998 30.300 -0.155 0.000 0.877 13 R HN 0.271 nan 8.270 nan 0.000 0.441 14 A N 0.017 122.715 122.820 -0.203 0.000 2.239 14 A HA 0.011 4.331 4.320 -0.000 0.000 0.209 14 A C 1.531 179.058 177.584 -0.096 0.000 1.171 14 A CA 0.883 52.797 52.037 -0.207 0.000 0.768 14 A CB -0.258 18.570 19.000 -0.285 0.000 0.790 14 A HN 0.252 nan 8.150 nan 0.000 0.478 15 I N -3.381 117.164 120.570 -0.041 0.000 4.197 15 I HA 0.113 4.283 4.170 -0.000 0.000 0.307 15 I C 1.795 177.779 176.117 -0.222 0.000 1.236 15 I CA 0.166 61.387 61.300 -0.133 0.000 1.321 15 I CB 0.108 38.017 38.000 -0.151 0.000 1.309 15 I HN 0.331 nan 8.210 nan 0.000 0.450 16 H N -1.234 117.871 119.070 0.058 0.000 2.800 16 H HA 0.173 4.729 4.556 -0.000 0.000 0.257 16 H C 0.582 175.964 175.328 0.091 0.000 0.967 16 H CA -0.187 55.916 56.048 0.092 0.000 1.192 16 H CB 0.264 30.093 29.762 0.113 0.000 1.441 16 H HN 0.142 nan 8.280 nan 0.000 0.461 17 H N 1.412 120.566 119.070 0.141 0.000 3.223 17 H HA -0.103 4.453 4.556 -0.000 0.000 0.287 17 H C 1.111 176.485 175.328 0.076 0.000 0.910 17 H CA 1.839 57.930 56.048 0.071 0.000 1.406 17 H CB 0.076 29.836 29.762 -0.004 0.000 1.377 17 H HN 0.805 nan 8.280 nan 0.000 0.556 18 G N 4.026 112.519 108.800 -0.511 0.000 2.195 18 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.246 18 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.246 18 G C -0.355 174.558 174.900 0.022 0.000 0.984 18 G CA 0.390 45.340 45.100 -0.249 0.000 0.633 18 G HN 0.733 nan 8.290 nan 0.000 0.525 19 Y N 1.240 121.488 120.300 -0.086 0.000 2.373 19 Y HA 0.616 5.166 4.550 -0.000 0.000 0.336 19 Y C -1.547 174.352 175.900 -0.001 0.000 0.979 19 Y CA -1.483 56.582 58.100 -0.059 0.000 1.080 19 Y CB 2.184 40.574 38.460 -0.116 0.000 1.190 19 Y HN 0.051 nan 8.280 nan 0.000 0.446 20 D N 8.221 128.273 120.400 -0.580 0.000 2.469 20 D HA 0.371 5.011 4.640 -0.000 0.000 0.251 20 D C -2.320 173.593 176.300 -0.645 0.000 1.173 20 D CA -2.560 51.184 54.000 -0.428 0.000 0.882 20 D CB 2.490 43.191 40.800 -0.166 0.000 1.129 20 D HN 0.284 nan 8.370 nan 0.000 0.549 21 P HA -0.149 nan 4.420 nan 0.000 0.220 21 P C 1.157 178.408 177.300 -0.082 0.000 1.144 21 P CA 0.918 63.823 63.100 -0.325 0.000 0.800 21 P CB 0.295 31.961 31.700 -0.055 0.000 0.772 22 Q N -0.772 118.976 119.800 -0.087 0.000 2.437 22 Q HA -0.136 4.204 4.340 -0.000 0.000 0.210 22 Q C 0.531 176.516 176.000 -0.025 0.000 0.972 22 Q CA 0.903 56.684 55.803 -0.036 0.000 0.903 22 Q CB -0.176 28.537 28.738 -0.041 0.000 0.967 22 Q HN 0.256 nan 8.270 nan 0.000 0.486 23 D N -1.200 119.195 120.400 -0.008 0.000 2.363 23 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 23 D C -0.424 175.705 176.300 -0.284 0.000 1.093 23 D CA 0.356 54.300 54.000 -0.094 0.000 0.837 23 D CB 0.444 41.179 40.800 -0.108 0.000 0.948 23 D HN 0.242 nan 8.370 nan 0.000 0.507 24 H N -1.370 117.695 119.070 -0.009 0.000 3.038 24 H HA 0.387 4.943 4.556 -0.000 0.000 0.223 24 H C 1.221 176.595 175.328 0.077 0.000 1.400 24 H CA -0.235 55.868 56.048 0.093 0.000 1.153 24 H CB 0.722 30.628 29.762 0.240 0.000 2.234 24 H HN -0.003 nan 8.280 nan 0.000 0.541 25 G N 0.128 108.994 108.800 0.110 0.000 2.189 25 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.267 25 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.267 25 G C 1.349 176.293 174.900 0.073 0.000 0.975 25 G CA 0.801 45.947 45.100 0.076 0.000 0.644 25 G HN 1.436 nan 8.290 nan 0.000 0.537 26 G N -1.255 107.596 108.800 0.086 0.000 2.175 26 G HA2 0.201 4.161 3.960 -0.000 0.000 0.244 26 G HA3 0.201 4.161 3.960 -0.000 0.000 0.244 26 G C 0.882 175.839 174.900 0.094 0.000 0.982 26 G CA 1.082 46.220 45.100 0.063 0.000 0.641 26 G HN 2.315 nan 8.290 nan 0.000 0.527 27 A N 0.327 123.232 122.820 0.143 0.000 2.540 27 A HA 0.492 4.812 4.320 -0.000 0.000 0.264 27 A C 1.633 179.333 177.584 0.195 0.000 1.080 27 A CA 1.074 53.199 52.037 0.147 0.000 0.776 27 A CB 0.090 19.188 19.000 0.163 0.000 1.011 27 A HN 1.479 nan 8.150 nan 0.000 0.514 28 L N 5.033 126.329 121.223 0.121 0.000 1.956 28 L HA -0.109 4.231 4.340 -0.000 0.000 0.216 28 L C 1.070 178.029 176.870 0.148 0.000 1.073 28 L CA 2.064 56.982 54.840 0.130 0.000 0.762 28 L CB -0.410 41.684 42.059 0.058 0.000 0.889 28 L HN 0.457 nan 8.230 nan 0.000 0.433 29 V N 1.805 121.727 119.914 0.014 0.000 2.649 29 V HA 0.243 4.363 4.120 -0.000 0.000 0.292 29 V C -2.038 173.922 176.094 -0.222 0.000 1.055 29 V CA -1.435 60.788 62.300 -0.129 0.000 1.023 29 V CB 0.474 32.226 31.823 -0.119 0.000 0.992 29 V HN 0.297 nan 8.190 nan 0.000 0.480 30 P HA 0.216 nan 4.420 nan 0.000 0.271 30 P C -2.562 174.609 177.300 -0.216 0.000 1.216 30 P CA -1.289 61.428 63.100 -0.638 0.000 0.771 30 P CB -0.137 30.901 31.700 -1.103 0.000 0.864 31 P HA 0.017 nan 4.420 nan 0.000 0.269 31 P C -0.426 176.846 177.300 -0.045 0.000 1.209 31 P CA 0.120 63.187 63.100 -0.055 0.000 0.776 31 P CB 0.285 31.947 31.700 -0.063 0.000 0.876 32 V N 3.689 123.549 119.914 -0.090 0.000 2.385 32 V HA 0.054 4.174 4.120 -0.000 0.000 0.269 32 V C 0.106 176.147 176.094 -0.089 0.000 1.043 32 V CA -0.238 62.041 62.300 -0.034 0.000 0.906 32 V CB -0.567 31.236 31.823 -0.033 0.000 0.995 32 V HN 0.381 nan 8.190 nan 0.000 0.467 33 Y N 3.226 123.515 120.300 -0.019 0.000 2.735 33 Y HA 0.256 4.806 4.550 -0.000 0.000 0.354 33 Y C 1.098 176.973 175.900 -0.041 0.000 1.288 33 Y CA -0.184 57.910 58.100 -0.010 0.000 1.836 33 Y CB 0.096 38.583 38.460 0.045 0.000 1.920 33 Y HN 0.645 nan 8.280 nan 0.000 0.438 34 Q N 1.908 121.702 119.800 -0.009 0.000 3.026 34 Q HA 0.162 4.502 4.340 -0.000 0.000 0.258 34 Q C -0.449 175.499 176.000 -0.087 0.000 1.388 34 Q CA 0.063 55.848 55.803 -0.030 0.000 1.000 34 Q CB 0.079 28.796 28.738 -0.035 0.000 1.634 34 Q HN 0.403 nan 8.270 nan 0.000 0.571 35 T N -0.071 114.412 114.554 -0.118 0.000 2.909 35 T HA 0.701 5.051 4.350 -0.000 0.000 0.299 35 T C 0.277 174.802 174.700 -0.291 0.000 1.073 35 T CA 0.063 62.017 62.100 -0.244 0.000 0.999 35 T CB 1.312 69.938 68.868 -0.403 0.000 1.098 35 T HN 0.382 nan 8.240 nan 0.000 0.477 36 A N 2.805 125.458 122.820 -0.278 0.000 1.861 36 A HA 0.347 4.667 4.320 -0.000 0.000 0.212 36 A C 1.367 178.755 177.584 -0.327 0.000 1.199 36 A CA 1.530 53.390 52.037 -0.295 0.000 0.613 36 A CB -0.638 18.249 19.000 -0.187 0.000 0.846 36 A HN 0.859 nan 8.150 nan 0.000 0.446 37 T N -2.700 111.692 114.554 -0.270 0.000 2.926 37 T HA 0.654 5.004 4.350 -0.000 0.000 0.289 37 T C -1.076 173.349 174.700 -0.458 0.000 1.054 37 T CA -0.769 61.276 62.100 -0.091 0.000 1.015 37 T CB 0.956 69.942 68.868 0.198 0.000 1.167 37 T HN 0.111 nan 8.240 nan 0.000 0.526 38 F N 0.591 120.541 119.950 0.000 0.000 2.593 38 F HA 0.659 5.186 4.527 -0.000 0.000 0.320 38 F C 0.839 176.439 175.800 -0.334 0.000 1.060 38 F CA -0.751 57.198 58.000 -0.084 0.000 0.940 38 F CB 2.264 41.270 39.000 0.009 0.000 1.268 38 F HN 0.840 nan 8.300 nan 0.000 0.475 39 T N -1.463 112.973 114.554 -0.196 0.000 2.950 39 T HA 0.789 5.139 4.350 -0.000 0.000 0.288 39 T C -0.927 173.471 174.700 -0.503 0.000 1.035 39 T CA -0.634 61.187 62.100 -0.466 0.000 1.028 39 T CB 1.119 69.872 68.868 -0.191 0.000 1.109 39 T HN 0.293 nan 8.240 nan 0.000 0.514 40 F N 0.826 120.818 119.950 0.071 0.000 2.538 40 F HA 0.491 5.018 4.527 -0.000 0.000 0.325 40 F C -1.113 174.634 175.800 -0.089 0.000 1.066 40 F CA -2.483 55.496 58.000 -0.034 0.000 0.946 40 F CB 1.471 40.577 39.000 0.177 0.000 1.199 40 F HN 0.404 nan 8.300 nan 0.000 0.473 41 P HA 0.015 nan 4.420 nan 0.000 0.220 41 P C 0.002 177.349 177.300 0.080 0.000 1.152 41 P CA 0.955 64.043 63.100 -0.019 0.000 0.812 41 P CB 0.214 31.852 31.700 -0.104 0.000 0.792 42 T N -3.940 110.708 114.554 0.158 0.000 2.894 42 T HA 0.337 4.687 4.350 -0.000 0.000 0.309 42 T C 0.954 175.773 174.700 0.199 0.000 1.208 42 T CA -0.339 61.857 62.100 0.160 0.000 1.016 42 T CB 1.792 70.737 68.868 0.129 0.000 1.192 42 T HN -0.166 nan 8.240 nan 0.000 0.491 43 V N -0.695 119.306 119.914 0.146 0.000 2.568 43 V HA -0.065 4.055 4.120 -0.000 0.000 0.253 43 V C 2.131 178.254 176.094 0.048 0.000 1.072 43 V CA 1.673 64.039 62.300 0.111 0.000 1.084 43 V CB -1.361 30.510 31.823 0.079 0.000 0.676 43 V HN 0.864 nan 8.190 nan 0.000 0.469 44 E N -0.017 120.223 120.200 0.066 0.000 2.106 44 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 44 E C 1.931 178.549 176.600 0.030 0.000 0.984 44 E CA 1.640 58.062 56.400 0.036 0.000 0.806 44 E CB -0.539 29.190 29.700 0.049 0.000 0.750 44 E HN 0.838 nan 8.360 nan 0.000 0.458 45 Y N 0.466 120.741 120.300 -0.043 0.000 2.163 45 Y HA -0.119 4.430 4.550 -0.000 0.000 0.288 45 Y C 2.259 178.013 175.900 -0.244 0.000 1.136 45 Y CA 1.731 59.796 58.100 -0.057 0.000 1.147 45 Y CB -0.537 37.955 38.460 0.052 0.000 0.987 45 Y HN 0.069 nan 8.280 nan 0.000 0.509 46 G N 0.278 108.934 108.800 -0.240 0.000 2.491 46 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.218 46 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.218 46 G C 1.818 176.429 174.900 -0.481 0.000 1.180 46 G CA 1.301 45.651 45.100 -1.250 0.000 0.774 46 G HN 0.614 nan 8.290 nan 0.000 0.562 47 A N 1.160 123.875 122.820 -0.175 0.000 1.917 47 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 47 A C 2.852 180.379 177.584 -0.095 0.000 1.182 47 A CA 2.630 54.632 52.037 -0.058 0.000 0.633 47 A CB -0.920 18.033 19.000 -0.077 0.000 0.819 47 A HN 0.945 nan 8.150 nan 0.000 0.448 48 A N -0.315 122.391 122.820 -0.189 0.000 1.851 48 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 48 A C 2.041 179.481 177.584 -0.240 0.000 1.195 48 A CA 1.687 53.594 52.037 -0.218 0.000 0.622 48 A CB -1.494 17.330 19.000 -0.294 0.000 0.831 48 A HN 1.300 nan 8.150 nan 0.000 0.444 49 C N -3.528 115.548 119.300 -0.373 0.000 2.293 49 C HA 0.719 5.179 4.460 -0.000 0.000 0.380 49 C C 0.882 175.714 174.990 -0.264 0.000 1.343 49 C CA -0.548 58.301 59.018 -0.281 0.000 1.754 49 C CB -2.085 25.470 27.740 -0.308 0.000 2.265 49 C HN 0.367 nan 8.230 nan 0.000 0.579 50 F N 0.200 119.994 119.950 -0.260 0.000 2.671 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.303 50 F C 2.151 177.820 175.800 -0.217 0.000 0.935 50 F CA 0.538 58.310 58.000 -0.379 0.000 1.136 50 F CB -0.300 38.430 39.000 -0.449 0.000 0.929 50 F HN 0.282 nan 8.300 nan 0.000 0.659 51 A N -0.667 122.176 122.820 0.038 0.000 2.308 51 A HA 0.509 4.829 4.320 -0.000 0.000 0.217 51 A C 1.790 179.370 177.584 -0.007 0.000 1.216 51 A CA 0.803 52.839 52.037 -0.002 0.000 0.864 51 A CB -0.949 18.031 19.000 -0.033 0.000 0.902 51 A HN 0.802 nan 8.150 nan 0.000 0.499 52 G N 0.472 109.265 108.800 -0.012 0.000 2.179 52 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 52 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 52 G C 0.557 175.428 174.900 -0.049 0.000 0.977 52 G CA 0.783 45.870 45.100 -0.021 0.000 0.641 52 G HN 0.949 nan 8.290 nan 0.000 0.533 53 E N -0.228 119.932 120.200 -0.065 0.000 2.463 53 E HA 0.347 4.697 4.350 -0.000 0.000 0.191 53 E C 0.737 177.274 176.600 -0.104 0.000 1.083 53 E CA 0.374 56.730 56.400 -0.072 0.000 0.872 53 E CB 0.263 29.923 29.700 -0.067 0.000 0.966 53 E HN 0.410 nan 8.360 nan 0.000 0.491 54 Q N -0.005 119.715 119.800 -0.133 0.000 2.426 54 Q HA 0.458 4.798 4.340 -0.000 0.000 0.278 54 Q C -1.786 174.110 176.000 -0.172 0.000 1.007 54 Q CA -0.593 55.100 55.803 -0.183 0.000 0.850 54 Q CB 2.309 30.852 28.738 -0.325 0.000 1.427 54 Q HN 0.231 nan 8.270 nan 0.000 0.391 55 A N 1.138 123.870 122.820 -0.146 0.000 2.279 55 A HA 0.791 5.111 4.320 -0.000 0.000 0.306 55 A C 0.062 177.568 177.584 -0.130 0.000 1.300 55 A CA 0.703 52.662 52.037 -0.131 0.000 0.925 55 A CB 0.268 19.219 19.000 -0.081 0.000 1.152 55 A HN 0.703 nan 8.150 nan 0.000 0.544 56 G N 1.239 109.917 108.800 -0.203 0.000 2.570 56 G HA2 0.587 4.547 3.960 -0.000 0.000 0.310 56 G HA3 0.587 4.547 3.960 -0.000 0.000 0.310 56 G C -1.457 173.174 174.900 -0.449 0.000 1.266 56 G CA -0.583 44.442 45.100 -0.125 0.000 0.825 56 G HN 0.788 nan 8.290 nan 0.000 0.483 57 H N -1.745 117.259 119.070 -0.111 0.000 2.946 57 H HA 0.643 5.199 4.556 -0.000 0.000 0.365 57 H C -0.088 175.241 175.328 0.001 0.000 1.197 57 H CA -0.256 55.534 56.048 -0.429 0.000 1.131 57 H CB 2.060 31.010 29.762 -1.352 0.000 1.849 57 H HN 0.595 nan 8.280 nan 0.000 0.555 58 F N -2.494 117.559 119.950 0.171 0.000 2.866 58 F HA 0.362 4.889 4.527 -0.000 0.000 0.400 58 F C -1.211 174.919 175.800 0.550 0.000 0.898 58 F CA -0.414 57.791 58.000 0.342 0.000 1.010 58 F CB 1.091 40.155 39.000 0.106 0.000 1.168 58 F HN 0.380 nan 8.300 nan 0.000 0.575 59 Y N 1.266 121.497 120.300 -0.115 0.000 2.376 59 Y HA 0.467 5.017 4.550 -0.000 0.000 0.321 59 Y C 0.716 176.615 175.900 -0.001 0.000 1.189 59 Y CA -1.277 56.872 58.100 0.081 0.000 1.069 59 Y CB 1.998 40.587 38.460 0.214 0.000 1.292 59 Y HN 0.014 nan 8.280 nan 0.000 0.430 60 S N 3.344 118.901 115.700 -0.238 0.000 2.423 60 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 60 S C 1.912 176.424 174.600 -0.146 0.000 1.014 60 S CA 1.418 59.535 58.200 -0.138 0.000 0.965 60 S CB -0.137 62.984 63.200 -0.131 0.000 0.785 60 S HN 0.735 nan 8.310 nan 0.000 0.495 61 R N 0.813 121.189 120.500 -0.208 0.000 2.152 61 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 61 R C 1.789 178.133 176.300 0.073 0.000 1.117 61 R CA 1.183 57.287 56.100 0.007 0.000 0.981 61 R CB -0.268 30.135 30.300 0.172 0.000 0.870 61 R HN 0.340 nan 8.270 nan 0.000 0.451 62 I N -0.649 119.969 120.570 0.081 0.000 2.270 62 I HA -0.046 4.124 4.170 -0.000 0.000 0.239 62 I C 0.607 176.711 176.117 -0.022 0.000 1.080 62 I CA 1.112 62.441 61.300 0.047 0.000 1.383 62 I CB 0.246 38.253 38.000 0.012 0.000 1.097 62 I HN 0.196 nan 8.210 nan 0.000 0.420 63 S N 0.044 115.694 115.700 -0.084 0.000 2.562 63 S HA 0.353 4.823 4.470 -0.000 0.000 0.274 63 S C -1.217 173.406 174.600 0.037 0.000 1.160 63 S CA -0.913 57.272 58.200 -0.026 0.000 0.933 63 S CB 1.182 64.346 63.200 -0.061 0.000 1.100 63 S HN 0.191 nan 8.310 nan 0.000 0.468 64 N N 2.909 121.613 118.700 0.007 0.000 2.269 64 N HA 0.495 5.235 4.740 -0.000 0.000 0.304 64 N C -2.252 173.127 175.510 -0.219 0.000 1.072 64 N CA -2.193 50.799 53.050 -0.096 0.000 0.802 64 N CB 2.376 40.863 38.487 0.001 0.000 1.348 64 N HN 0.315 nan 8.380 nan 0.000 0.484 65 P HA -0.125 nan 4.420 nan 0.000 0.215 65 P C 1.350 178.521 177.300 -0.215 0.000 1.157 65 P CA 1.817 64.604 63.100 -0.522 0.000 0.868 65 P CB 0.061 31.132 31.700 -1.049 0.000 0.788 66 T N -2.669 111.824 114.554 -0.101 0.000 2.951 66 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 66 T C 1.705 176.388 174.700 -0.028 0.000 1.073 66 T CA 0.740 62.831 62.100 -0.014 0.000 1.134 66 T CB -0.855 68.051 68.868 0.064 0.000 0.884 66 T HN -0.172 nan 8.240 nan 0.000 0.479 67 L N 1.852 123.060 121.223 -0.025 0.000 2.156 67 L HA 0.207 4.547 4.340 -0.000 0.000 0.208 67 L C 2.349 179.216 176.870 -0.004 0.000 1.095 67 L CA 1.156 55.990 54.840 -0.011 0.000 0.770 67 L CB -0.684 41.374 42.059 -0.002 0.000 0.914 67 L HN 0.259 nan 8.230 nan 0.000 0.439 68 N N -0.860 117.835 118.700 -0.007 0.000 2.381 68 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 68 N C 1.714 177.235 175.510 0.017 0.000 1.025 68 N CA 0.765 53.825 53.050 0.016 0.000 0.888 68 N CB -0.115 38.394 38.487 0.037 0.000 0.965 68 N HN 0.192 nan 8.380 nan 0.000 0.438 69 L N 0.596 121.819 121.223 -0.000 0.000 2.049 69 L HA 0.055 4.395 4.340 -0.000 0.000 0.203 69 L C 2.048 178.922 176.870 0.008 0.000 1.074 69 L CA 0.944 55.787 54.840 0.005 0.000 0.749 69 L CB -0.955 41.083 42.059 -0.036 0.000 0.907 69 L HN 0.057 nan 8.230 nan 0.000 0.439 70 L N -0.150 121.066 121.223 -0.012 0.000 2.013 70 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 70 L C 2.288 179.163 176.870 0.009 0.000 1.073 70 L CA 2.030 56.862 54.840 -0.012 0.000 0.753 70 L CB -0.807 41.241 42.059 -0.019 0.000 0.890 70 L HN 0.413 nan 8.230 nan 0.000 0.432 71 E N -0.128 120.083 120.200 0.018 0.000 2.038 71 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 71 E C 2.198 178.824 176.600 0.043 0.000 1.000 71 E CA 1.401 57.819 56.400 0.030 0.000 0.803 71 E CB -0.463 29.256 29.700 0.031 0.000 0.750 71 E HN 0.708 nan 8.360 nan 0.000 0.448 72 A N 1.302 124.158 122.820 0.060 0.000 1.902 72 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 72 A C 2.116 179.786 177.584 0.144 0.000 1.181 72 A CA 1.733 53.834 52.037 0.106 0.000 0.623 72 A CB -0.476 18.594 19.000 0.117 0.000 0.818 72 A HN 0.088 nan 8.150 nan 0.000 0.443 73 R N -1.634 118.944 120.500 0.129 0.000 2.075 73 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 73 R C 2.101 178.381 176.300 -0.032 0.000 1.126 73 R CA 1.614 57.775 56.100 0.102 0.000 0.963 73 R CB -0.238 30.094 30.300 0.053 0.000 0.858 73 R HN 0.367 nan 8.270 nan 0.000 0.435 74 M N 0.076 119.666 119.600 -0.016 0.000 2.175 74 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 74 M C 2.241 178.533 176.300 -0.013 0.000 1.063 74 M CA 1.602 56.888 55.300 -0.024 0.000 1.119 74 M CB -0.897 31.705 32.600 0.004 0.000 1.377 74 M HN 0.307 nan 8.290 nan 0.000 0.415 75 A N -1.164 121.653 122.820 -0.004 0.000 1.902 75 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 75 A C 2.438 179.989 177.584 -0.055 0.000 1.181 75 A CA 2.155 54.191 52.037 -0.002 0.000 0.623 75 A CB -0.934 18.076 19.000 0.016 0.000 0.818 75 A HN 0.496 nan 8.150 nan 0.000 0.443 76 S N -0.728 114.880 115.700 -0.154 0.000 2.423 76 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 76 S C 1.852 176.327 174.600 -0.207 0.000 1.014 76 S CA 1.135 59.156 58.200 -0.300 0.000 0.965 76 S CB -0.432 62.280 63.200 -0.813 0.000 0.785 76 S HN 0.489 nan 8.310 nan 0.000 0.495 77 L N 0.601 121.727 121.223 -0.162 0.000 2.095 77 L HA 0.111 4.450 4.340 -0.000 0.000 0.204 77 L C 2.414 179.354 176.870 0.117 0.000 1.080 77 L CA 0.974 55.761 54.840 -0.088 0.000 0.759 77 L CB -0.424 41.550 42.059 -0.141 0.000 0.914 77 L HN 0.281 nan 8.230 nan 0.000 0.439 78 E N 0.336 120.586 120.200 0.083 0.000 2.502 78 E HA 0.026 4.376 4.350 -0.000 0.000 0.194 78 E C 1.019 177.659 176.600 0.066 0.000 1.062 78 E CA 0.594 57.061 56.400 0.112 0.000 0.867 78 E CB 0.200 29.975 29.700 0.125 0.000 0.888 78 E HN 0.478 nan 8.360 nan 0.000 0.510 79 G N 1.339 110.159 108.800 0.032 0.000 2.314 79 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.292 79 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.292 79 G C 0.416 175.323 174.900 0.013 0.000 1.059 79 G CA 0.314 45.422 45.100 0.013 0.000 0.982 79 G HN 0.449 nan 8.290 nan 0.000 0.505 80 G N -1.594 107.212 108.800 0.010 0.000 2.735 80 G HA2 0.686 4.646 3.960 -0.000 0.000 0.301 80 G HA3 0.686 4.646 3.960 -0.000 0.000 0.301 80 G C 0.546 175.454 174.900 0.013 0.000 1.279 80 G CA 0.151 45.260 45.100 0.016 0.000 1.019 80 G HN 0.236 nan 8.290 nan 0.000 0.497 81 E N -0.535 119.676 120.200 0.019 0.000 2.076 81 E HA 0.244 4.594 4.350 -0.000 0.000 0.190 81 E C 0.982 177.598 176.600 0.027 0.000 0.979 81 E CA 1.076 57.489 56.400 0.022 0.000 0.807 81 E CB 0.210 29.923 29.700 0.021 0.000 0.761 81 E HN 0.496 nan 8.360 nan 0.000 0.454 82 A N 0.262 123.099 122.820 0.028 0.000 2.609 82 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 82 A C -0.638 176.968 177.584 0.036 0.000 1.096 82 A CA -0.178 51.879 52.037 0.033 0.000 0.684 82 A CB 1.921 20.939 19.000 0.030 0.000 1.282 82 A HN 0.144 nan 8.150 nan 0.000 0.412 83 G N -0.517 108.306 108.800 0.039 0.000 2.642 83 G HA2 0.636 4.596 3.960 -0.000 0.000 0.293 83 G HA3 0.636 4.596 3.960 -0.000 0.000 0.293 83 G C -1.735 173.190 174.900 0.041 0.000 1.341 83 G CA -0.494 44.632 45.100 0.044 0.000 0.916 83 G HN 0.921 nan 8.290 nan 0.000 0.474 84 L N 0.723 121.974 121.223 0.045 0.000 2.436 84 L HA 0.744 5.084 4.340 -0.000 0.000 0.268 84 L C -0.078 176.818 176.870 0.044 0.000 0.974 84 L CA -0.861 54.004 54.840 0.042 0.000 0.826 84 L CB 1.752 43.838 42.059 0.044 0.000 1.291 84 L HN 0.761 nan 8.230 nan 0.000 0.406 85 A N 4.985 127.827 122.820 0.036 0.000 2.304 85 A HA 0.818 5.138 4.320 -0.000 0.000 0.301 85 A C -1.014 176.591 177.584 0.034 0.000 1.132 85 A CA -0.344 51.713 52.037 0.034 0.000 0.819 85 A CB 1.176 20.190 19.000 0.022 0.000 1.094 85 A HN 0.606 nan 8.150 nan 0.000 0.492 86 L N 0.150 121.395 121.223 0.037 0.000 2.403 86 L HA 0.612 4.952 4.340 -0.000 0.000 0.253 86 L C 1.435 178.325 176.870 0.034 0.000 1.045 86 L CA -0.032 54.829 54.840 0.036 0.000 0.845 86 L CB 1.443 43.525 42.059 0.039 0.000 1.447 86 L HN 0.750 nan 8.230 nan 0.000 0.411 87 A N 0.043 122.883 122.820 0.033 0.000 1.978 87 A HA 0.125 4.445 4.320 -0.000 0.000 0.220 87 A C 0.783 178.387 177.584 0.035 0.000 1.170 87 A CA 1.828 53.884 52.037 0.033 0.000 0.636 87 A CB -0.515 18.504 19.000 0.032 0.000 0.810 87 A HN 0.815 nan 8.150 nan 0.000 0.448 88 S N -5.269 110.452 115.700 0.035 0.000 2.615 88 S HA 0.491 4.961 4.470 -0.000 0.000 0.268 88 S C 0.885 175.507 174.600 0.038 0.000 1.146 88 S CA 0.169 58.392 58.200 0.038 0.000 0.818 88 S CB 0.706 63.932 63.200 0.042 0.000 1.111 88 S HN 0.868 nan 8.310 nan 0.000 0.465 89 G N 0.590 109.414 108.800 0.040 0.000 2.450 89 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.220 89 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.220 89 G C 1.057 175.980 174.900 0.039 0.000 1.130 89 G CA 0.964 46.088 45.100 0.039 0.000 0.760 89 G HN 0.548 nan 8.290 nan 0.000 0.557 90 M N 1.000 120.626 119.600 0.043 0.000 2.419 90 M HA 0.113 4.593 4.480 -0.000 0.000 0.264 90 M C 2.666 178.924 176.300 -0.070 0.000 1.082 90 M CA 0.750 56.049 55.300 -0.002 0.000 1.119 90 M CB -0.967 31.649 32.600 0.027 0.000 1.398 90 M HN 0.261 nan 8.290 nan 0.000 0.453 91 G N -0.396 108.393 108.800 -0.019 0.000 2.464 91 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 91 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 91 G C 1.629 176.523 174.900 -0.011 0.000 1.138 91 G CA 0.873 45.965 45.100 -0.013 0.000 0.793 91 G HN 0.499 nan 8.290 nan 0.000 0.539 92 A N 1.238 124.059 122.820 0.002 0.000 1.854 92 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 92 A C 2.361 179.944 177.584 -0.002 0.000 1.192 92 A CA 1.519 53.567 52.037 0.018 0.000 0.611 92 A CB -0.415 18.608 19.000 0.040 0.000 0.832 92 A HN 0.669 nan 8.150 nan 0.000 0.442 93 I N -0.495 120.058 120.570 -0.028 0.000 2.163 93 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 93 I C 2.406 178.387 176.117 -0.226 0.000 1.081 93 I CA 2.683 63.944 61.300 -0.066 0.000 1.353 93 I CB -1.052 36.921 38.000 -0.045 0.000 1.054 93 I HN 0.340 nan 8.210 nan 0.000 0.407 94 T N -1.593 112.701 114.554 -0.434 0.000 2.759 94 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 94 T C 1.974 176.559 174.700 -0.192 0.000 1.042 94 T CA 1.812 63.467 62.100 -0.740 0.000 1.140 94 T CB -1.055 67.321 68.868 -0.821 0.000 0.864 94 T HN 0.438 nan 8.240 nan 0.000 0.455 95 S N 0.996 116.683 115.700 -0.022 0.000 2.383 95 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 95 S C 2.322 176.983 174.600 0.102 0.000 1.026 95 S CA 1.473 59.738 58.200 0.108 0.000 0.981 95 S CB -0.751 62.493 63.200 0.073 0.000 0.818 95 S HN 0.692 nan 8.310 nan 0.000 0.472 96 T N 2.663 117.243 114.554 0.043 0.000 2.668 96 T HA 0.003 4.353 4.350 -0.000 0.000 0.262 96 T C 1.694 176.431 174.700 0.061 0.000 1.045 96 T CA 0.935 63.068 62.100 0.055 0.000 1.152 96 T CB -0.380 68.519 68.868 0.053 0.000 0.864 96 T HN 0.106 nan 8.240 nan 0.000 0.419 97 L N -0.248 120.979 121.223 0.007 0.000 2.046 97 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 97 L C 2.103 179.019 176.870 0.076 0.000 1.077 97 L CA 1.316 56.151 54.840 -0.009 0.000 0.747 97 L CB -1.240 40.780 42.059 -0.064 0.000 0.896 97 L HN 0.456 nan 8.230 nan 0.000 0.432 98 W N -0.707 120.652 121.300 0.098 0.000 2.392 98 W HA -0.244 4.416 4.660 -0.000 0.000 0.279 98 W C 2.561 179.095 176.519 0.026 0.000 1.225 98 W CA 1.109 58.491 57.345 0.062 0.000 1.233 98 W CB -0.086 29.396 29.460 0.038 0.000 1.122 98 W HN 0.250 nan 8.180 nan 0.000 0.561 99 T N -1.680 113.027 114.554 0.256 0.000 3.037 99 T HA 0.048 4.398 4.350 -0.000 0.000 0.252 99 T C 1.555 176.323 174.700 0.114 0.000 1.073 99 T CA 0.458 62.653 62.100 0.158 0.000 1.091 99 T CB -0.098 68.841 68.868 0.119 0.000 0.935 99 T HN 0.029 nan 8.240 nan 0.000 0.488 100 L N 0.096 121.380 121.223 0.102 0.000 2.249 100 L HA 0.331 4.671 4.340 -0.000 0.000 0.207 100 L C 0.361 177.270 176.870 0.064 0.000 1.090 100 L CA 0.153 55.036 54.840 0.072 0.000 0.802 100 L CB -0.076 42.018 42.059 0.059 0.000 0.947 100 L HN 0.269 nan 8.230 nan 0.000 0.453 101 L N -0.146 121.121 121.223 0.072 0.000 2.344 101 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 101 L C -0.073 176.853 176.870 0.094 0.000 1.035 101 L CA 0.079 54.952 54.840 0.055 0.000 0.807 101 L CB 1.283 43.342 42.059 0.000 0.000 1.237 101 L HN -0.010 nan 8.230 nan 0.000 0.442 102 R N 1.180 121.722 120.500 0.071 0.000 2.739 102 R HA 0.460 4.800 4.340 -0.000 0.000 0.271 102 R C -2.665 173.677 176.300 0.069 0.000 1.010 102 R CA -2.403 53.748 56.100 0.086 0.000 0.897 102 R CB 1.506 31.847 30.300 0.068 0.000 1.236 102 R HN 0.200 nan 8.270 nan 0.000 0.466 103 P HA 0.062 nan 4.420 nan 0.000 0.261 103 P C 0.638 177.960 177.300 0.037 0.000 1.183 103 P CA 1.267 64.407 63.100 0.066 0.000 0.761 103 P CB 0.353 32.099 31.700 0.077 0.000 0.785 104 G N 2.034 110.846 108.800 0.020 0.000 2.234 104 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.235 104 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.235 104 G C 0.122 175.023 174.900 0.002 0.000 0.997 104 G CA -0.261 44.845 45.100 0.009 0.000 0.623 104 G HN 0.493 nan 8.290 nan 0.000 0.514 105 D N 0.959 121.361 120.400 0.003 0.000 2.360 105 D HA 0.530 5.170 4.640 -0.000 0.000 0.242 105 D C 0.572 176.856 176.300 -0.026 0.000 1.184 105 D CA 0.478 54.476 54.000 -0.004 0.000 0.930 105 D CB 1.182 41.984 40.800 0.003 0.000 1.161 105 D HN 0.673 nan 8.370 nan 0.000 0.447 106 E N -0.410 119.772 120.200 -0.030 0.000 2.266 106 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 106 E C -1.801 174.766 176.600 -0.056 0.000 0.879 106 E CA -0.914 55.455 56.400 -0.052 0.000 0.762 106 E CB 1.923 31.598 29.700 -0.042 0.000 1.199 106 E HN 0.107 nan 8.360 nan 0.000 0.422 107 V N 5.816 125.677 119.914 -0.089 0.000 2.588 107 V HA 0.468 4.588 4.120 -0.000 0.000 0.304 107 V C -1.367 174.674 176.094 -0.089 0.000 1.042 107 V CA -0.689 61.565 62.300 -0.078 0.000 0.877 107 V CB 1.377 33.133 31.823 -0.113 0.000 0.996 107 V HN 0.799 nan 8.190 nan 0.000 0.425 108 L N 7.353 128.560 121.223 -0.028 0.000 2.275 108 L HA 0.603 4.943 4.340 -0.000 0.000 0.288 108 L C -0.649 176.262 176.870 0.067 0.000 1.046 108 L CA -0.316 54.517 54.840 -0.012 0.000 0.805 108 L CB 1.416 43.477 42.059 0.004 0.000 1.193 108 L HN 0.532 nan 8.230 nan 0.000 0.426 109 L N 1.926 123.184 121.223 0.058 0.000 2.319 109 L HA 0.727 5.067 4.340 -0.000 0.000 0.267 109 L C 0.720 177.808 176.870 0.364 0.000 1.011 109 L CA -0.713 54.272 54.840 0.241 0.000 0.818 109 L CB 1.243 43.422 42.059 0.199 0.000 1.316 109 L HN 0.531 nan 8.230 nan 0.000 0.432 110 G N -0.529 108.504 108.800 0.389 0.000 2.544 110 G HA2 0.032 3.992 3.960 -0.000 0.000 0.242 110 G HA3 0.032 3.992 3.960 -0.000 0.000 0.242 110 G C 0.390 175.443 174.900 0.255 0.000 1.247 110 G CA -0.282 44.984 45.100 0.277 0.000 0.840 110 G HN 0.880 nan 8.290 nan 0.000 0.578 111 N N -0.716 118.043 118.700 0.098 0.000 2.417 111 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 111 N C 0.573 176.003 175.510 -0.132 0.000 1.027 111 N CA 1.333 54.358 53.050 -0.041 0.000 0.891 111 N CB 0.035 38.471 38.487 -0.085 0.000 0.956 111 N HN 0.646 nan 8.380 nan 0.000 0.442 112 T N -1.376 113.168 114.554 -0.015 0.000 2.909 112 T HA 0.706 5.056 4.350 -0.000 0.000 0.299 112 T C -0.618 174.158 174.700 0.128 0.000 1.073 112 T CA -0.847 61.254 62.100 0.002 0.000 0.999 112 T CB 2.502 71.364 68.868 -0.011 0.000 1.098 112 T HN -0.121 nan 8.240 nan 0.000 0.477 113 L N 0.937 122.260 121.223 0.167 0.000 2.479 113 L HA 0.498 4.838 4.340 -0.000 0.000 0.255 113 L C -1.223 175.799 176.870 0.254 0.000 1.026 113 L CA -1.562 53.444 54.840 0.278 0.000 0.842 113 L CB 1.979 44.297 42.059 0.432 0.000 1.444 113 L HN 0.788 nan 8.230 nan 0.000 0.409 114 Y N 1.038 121.439 120.300 0.168 0.000 2.650 114 Y HA 0.157 4.707 4.550 -0.000 0.000 0.331 114 Y C 1.292 177.291 175.900 0.166 0.000 1.165 114 Y CA 0.367 58.551 58.100 0.140 0.000 1.473 114 Y CB 1.150 39.695 38.460 0.142 0.000 1.224 114 Y HN 0.725 nan 8.280 nan 0.000 0.533 115 G N 4.027 112.631 108.800 -0.327 0.000 2.805 115 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.227 115 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.227 115 G C 1.470 176.237 174.900 -0.221 0.000 1.143 115 G CA 1.572 46.486 45.100 -0.309 0.000 0.759 115 G HN 0.813 nan 8.290 nan 0.000 0.634 116 C N -0.023 118.965 119.300 -0.519 0.000 2.446 116 C HA 0.111 4.571 4.460 -0.000 0.000 0.279 116 C C 3.120 178.163 174.990 0.088 0.000 1.366 116 C CA 1.245 60.178 59.018 -0.141 0.000 1.763 116 C CB -0.969 26.698 27.740 -0.121 0.000 1.929 116 C HN 0.485 nan 8.230 nan 0.000 0.509 117 T N 0.733 115.374 114.554 0.145 0.000 2.951 117 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 117 T C 1.418 176.274 174.700 0.260 0.000 1.073 117 T CA 1.053 63.301 62.100 0.246 0.000 1.134 117 T CB -0.288 68.779 68.868 0.331 0.000 0.884 117 T HN 0.597 nan 8.240 nan 0.000 0.479 118 F N 2.018 122.039 119.950 0.119 0.000 2.118 118 F HA 0.184 4.711 4.527 -0.000 0.000 0.293 118 F C 2.463 178.350 175.800 0.145 0.000 1.102 118 F CA 0.921 59.024 58.000 0.171 0.000 1.247 118 F CB -0.523 38.556 39.000 0.131 0.000 1.017 118 F HN 0.116 nan 8.300 nan 0.000 0.475 119 A N 0.502 123.559 122.820 0.395 0.000 1.883 119 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 119 A C 2.125 179.823 177.584 0.191 0.000 1.186 119 A CA 1.819 54.052 52.037 0.328 0.000 0.624 119 A CB -1.720 17.474 19.000 0.323 0.000 0.822 119 A HN 0.584 nan 8.150 nan 0.000 0.444 120 F N 0.432 120.391 119.950 0.017 0.000 2.091 120 F HA -0.196 4.331 4.527 -0.000 0.000 0.299 120 F C 1.863 177.549 175.800 -0.189 0.000 1.103 120 F CA 1.603 59.559 58.000 -0.073 0.000 1.228 120 F CB -0.400 38.518 39.000 -0.137 0.000 0.984 120 F HN 0.132 nan 8.300 nan 0.000 0.477 121 L N 0.381 121.331 121.223 -0.455 0.000 1.976 121 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 121 L C 2.723 179.164 176.870 -0.716 0.000 1.071 121 L CA 2.023 56.417 54.840 -0.743 0.000 0.746 121 L CB -1.894 39.795 42.059 -0.618 0.000 0.890 121 L HN 0.304 nan 8.230 nan 0.000 0.432 122 H N -1.592 117.107 119.070 -0.618 0.000 2.529 122 H HA 0.013 4.569 4.556 -0.000 0.000 0.277 122 H C 1.041 175.990 175.328 -0.631 0.000 0.999 122 H CA 0.937 56.565 56.048 -0.700 0.000 1.256 122 H CB 0.481 29.635 29.762 -1.013 0.000 1.402 122 H HN 0.482 nan 8.280 nan 0.000 0.566 123 H N -1.858 117.189 119.070 -0.038 0.000 3.233 123 H HA 0.242 4.798 4.556 -0.000 0.000 0.263 123 H C 1.561 176.926 175.328 0.063 0.000 1.168 123 H CA 0.506 56.574 56.048 0.033 0.000 1.159 123 H CB 0.904 30.716 29.762 0.084 0.000 1.593 123 H HN 0.309 nan 8.280 nan 0.000 0.580 124 G N 0.646 109.465 108.800 0.032 0.000 2.727 124 G HA2 0.070 4.030 3.960 -0.000 0.000 0.212 124 G HA3 0.070 4.030 3.960 -0.000 0.000 0.212 124 G C 1.282 176.192 174.900 0.016 0.000 2.076 124 G CA 0.048 45.200 45.100 0.086 0.000 0.744 124 G HN 0.182 nan 8.290 nan 0.000 0.775 125 I N 1.459 121.637 120.570 -0.654 0.000 2.264 125 I HA -0.069 4.101 4.170 -0.000 0.000 0.248 125 I C 2.582 178.587 176.117 -0.188 0.000 1.111 125 I CA 1.793 62.778 61.300 -0.524 0.000 1.382 125 I CB -0.217 37.055 38.000 -1.213 0.000 1.060 125 I HN 0.298 nan 8.210 nan 0.000 0.418 126 G N -0.108 108.483 108.800 -0.349 0.000 2.479 126 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 126 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 126 G C 1.254 176.107 174.900 -0.077 0.000 1.115 126 G CA 0.723 45.671 45.100 -0.253 0.000 0.757 126 G HN 0.575 nan 8.290 nan 0.000 0.560 127 E N -0.852 119.375 120.200 0.046 0.000 2.451 127 E HA 0.218 4.568 4.350 -0.000 0.000 0.194 127 E C -0.328 176.222 176.600 -0.082 0.000 1.027 127 E CA -0.363 56.040 56.400 0.005 0.000 0.914 127 E CB 0.232 29.938 29.700 0.009 0.000 1.054 127 E HN 0.450 nan 8.360 nan 0.000 0.461 128 F N 0.175 120.133 119.950 0.013 0.000 2.881 128 F HA 0.293 4.820 4.527 -0.000 0.000 0.343 128 F C 1.257 177.076 175.800 0.032 0.000 1.233 128 F CA -0.176 57.860 58.000 0.059 0.000 1.262 128 F CB 1.367 40.468 39.000 0.168 0.000 0.980 128 F HN 0.100 nan 8.300 nan 0.000 0.506 129 G N -0.031 108.825 108.800 0.094 0.000 2.175 129 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.244 129 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.244 129 G C -0.017 174.898 174.900 0.024 0.000 0.982 129 G CA 0.090 45.221 45.100 0.052 0.000 0.641 129 G HN 0.164 nan 8.290 nan 0.000 0.527 130 V N 1.465 121.382 119.914 0.005 0.000 2.567 130 V HA 0.599 4.719 4.120 -0.000 0.000 0.289 130 V C 0.318 176.349 176.094 -0.105 0.000 1.049 130 V CA -0.917 61.350 62.300 -0.054 0.000 0.969 130 V CB 1.730 33.496 31.823 -0.095 0.000 0.995 130 V HN 0.172 nan 8.190 nan 0.000 0.471 131 K N 3.542 123.880 120.400 -0.103 0.000 2.143 131 K HA 0.635 4.955 4.320 -0.000 0.000 0.272 131 K C -0.963 175.530 176.600 -0.179 0.000 1.001 131 K CA -0.651 55.565 56.287 -0.120 0.000 0.915 131 K CB 1.331 33.784 32.500 -0.078 0.000 1.047 131 K HN 0.283 nan 8.250 nan 0.000 0.458 132 L N 1.784 122.876 121.223 -0.218 0.000 2.362 132 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 132 L C -0.097 176.632 176.870 -0.235 0.000 1.002 132 L CA -0.449 54.202 54.840 -0.315 0.000 0.818 132 L CB 1.365 43.104 42.059 -0.533 0.000 1.298 132 L HN 0.478 nan 8.230 nan 0.000 0.420 133 R N 1.060 121.410 120.500 -0.249 0.000 2.510 133 R HA 0.360 4.700 4.340 -0.000 0.000 0.287 133 R C -1.377 174.841 176.300 -0.136 0.000 1.084 133 R CA -0.707 55.309 56.100 -0.141 0.000 0.934 133 R CB 1.208 31.465 30.300 -0.073 0.000 1.201 133 R HN 0.737 nan 8.270 nan 0.000 0.431 134 H N 2.440 121.539 119.070 0.049 0.000 2.640 134 H HA 0.337 4.893 4.556 -0.000 0.000 0.297 134 H C -0.023 175.328 175.328 0.039 0.000 1.073 134 H CA -0.398 55.693 56.048 0.072 0.000 1.305 134 H CB 1.147 30.982 29.762 0.121 0.000 1.404 134 H HN 0.217 nan 8.280 nan 0.000 0.459 135 V N 0.778 120.785 119.914 0.154 0.000 3.113 135 V HA 0.191 4.311 4.120 -0.000 0.000 0.316 135 V C 0.120 176.240 176.094 0.044 0.000 1.125 135 V CA -1.219 61.121 62.300 0.067 0.000 1.026 135 V CB 2.204 34.040 31.823 0.021 0.000 1.080 135 V HN 0.639 nan 8.190 nan 0.000 0.444 136 D N 1.944 122.347 120.400 0.003 0.000 2.365 136 D HA 0.214 4.854 4.640 -0.000 0.000 0.237 136 D C 0.796 177.079 176.300 -0.029 0.000 1.190 136 D CA -0.349 53.645 54.000 -0.009 0.000 0.867 136 D CB 1.298 42.087 40.800 -0.018 0.000 1.050 136 D HN 0.429 nan 8.370 nan 0.000 0.491 137 M N 2.730 122.289 119.600 -0.068 0.000 2.748 137 M HA -0.013 4.467 4.480 -0.000 0.000 0.241 137 M C 1.314 177.498 176.300 -0.193 0.000 1.080 137 M CA 0.282 55.443 55.300 -0.232 0.000 1.068 137 M CB -0.683 31.588 32.600 -0.547 0.000 1.536 137 M HN 0.423 nan 8.290 nan 0.000 0.540 138 A N -1.070 121.721 122.820 -0.048 0.000 2.229 138 A HA 0.058 4.378 4.320 -0.000 0.000 0.211 138 A C 0.665 178.230 177.584 -0.032 0.000 1.193 138 A CA 0.025 52.035 52.037 -0.046 0.000 0.879 138 A CB 0.160 19.178 19.000 0.031 0.000 0.911 138 A HN 0.255 nan 8.150 nan 0.000 0.492 139 D N 0.862 121.249 120.400 -0.023 0.000 2.479 139 D HA 0.341 4.981 4.640 -0.000 0.000 0.218 139 D C 0.994 177.271 176.300 -0.038 0.000 1.131 139 D CA -0.169 53.817 54.000 -0.024 0.000 0.916 139 D CB 0.328 41.119 40.800 -0.016 0.000 1.022 139 D HN 0.275 nan 8.370 nan 0.000 0.515 140 L N 2.476 123.675 121.223 -0.039 0.000 2.083 140 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 140 L C 2.436 179.292 176.870 -0.024 0.000 1.083 140 L CA 1.005 55.823 54.840 -0.037 0.000 0.752 140 L CB -0.261 41.780 42.059 -0.030 0.000 0.899 140 L HN 0.405 nan 8.230 nan 0.000 0.433 141 Q N 0.888 120.677 119.800 -0.018 0.000 2.020 141 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 141 Q C 2.203 178.195 176.000 -0.014 0.000 0.982 141 Q CA 2.301 58.097 55.803 -0.011 0.000 0.838 141 Q CB -0.334 28.398 28.738 -0.009 0.000 0.899 141 Q HN 0.353 nan 8.270 nan 0.000 0.423 142 A N 0.868 123.676 122.820 -0.019 0.000 1.972 142 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 142 A C 2.187 179.752 177.584 -0.031 0.000 1.169 142 A CA 1.246 53.270 52.037 -0.020 0.000 0.635 142 A CB -0.801 18.188 19.000 -0.018 0.000 0.810 142 A HN 0.542 nan 8.150 nan 0.000 0.446 143 L N -0.645 120.554 121.223 -0.040 0.000 1.994 143 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 143 L C 2.692 179.517 176.870 -0.076 0.000 1.071 143 L CA 2.445 57.249 54.840 -0.059 0.000 0.745 143 L CB -0.407 41.611 42.059 -0.068 0.000 0.892 143 L HN 0.568 nan 8.230 nan 0.000 0.431 144 E N 0.239 120.408 120.200 -0.052 0.000 2.085 144 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 144 E C 1.902 178.477 176.600 -0.043 0.000 0.994 144 E CA 1.814 58.189 56.400 -0.041 0.000 0.801 144 E CB -0.146 29.569 29.700 0.024 0.000 0.743 144 E HN 0.483 nan 8.360 nan 0.000 0.453 145 A N 0.456 123.261 122.820 -0.025 0.000 1.969 145 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 145 A C 2.330 179.896 177.584 -0.030 0.000 1.169 145 A CA 1.592 53.621 52.037 -0.015 0.000 0.635 145 A CB -0.723 18.272 19.000 -0.008 0.000 0.810 145 A HN 0.378 nan 8.150 nan 0.000 0.445 146 A N -1.707 121.085 122.820 -0.047 0.000 2.206 146 A HA 0.334 4.654 4.320 -0.000 0.000 0.211 146 A C 0.997 178.534 177.584 -0.078 0.000 1.158 146 A CA 0.379 52.387 52.037 -0.049 0.000 0.761 146 A CB -0.485 18.490 19.000 -0.041 0.000 0.801 146 A HN 0.469 nan 8.150 nan 0.000 0.473 147 M N 1.492 121.012 119.600 -0.133 0.000 2.200 147 M HA 0.320 4.800 4.480 -0.000 0.000 0.355 147 M C 0.456 176.697 176.300 -0.097 0.000 1.283 147 M CA 0.625 55.796 55.300 -0.215 0.000 1.124 147 M CB 0.831 33.069 32.600 -0.603 0.000 1.625 147 M HN 0.395 nan 8.290 nan 0.000 0.463 148 T N 1.617 116.140 114.554 -0.052 0.000 2.887 148 T HA 0.662 5.012 4.350 -0.000 0.000 0.292 148 T C -2.331 172.395 174.700 0.043 0.000 1.087 148 T CA -1.496 60.610 62.100 0.011 0.000 1.009 148 T CB 1.532 70.399 68.868 -0.002 0.000 1.203 148 T HN 0.523 nan 8.240 nan 0.000 0.518 149 P HA 0.106 nan 4.420 nan 0.000 0.230 149 P C 1.121 178.444 177.300 0.038 0.000 1.158 149 P CA 0.513 63.649 63.100 0.060 0.000 0.769 149 P CB -0.291 31.436 31.700 0.046 0.000 0.807 150 A N -0.528 122.305 122.820 0.022 0.000 2.218 150 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 150 A C 0.979 178.566 177.584 0.005 0.000 1.168 150 A CA 0.394 52.437 52.037 0.011 0.000 0.804 150 A CB -1.068 17.932 19.000 0.000 0.000 0.834 150 A HN 0.124 nan 8.150 nan 0.000 0.482 151 T N 0.778 115.335 114.554 0.005 0.000 2.751 151 T HA 0.168 4.518 4.350 -0.000 0.000 0.290 151 T C 1.149 175.859 174.700 0.016 0.000 0.919 151 T CA -0.185 61.913 62.100 -0.004 0.000 1.136 151 T CB 0.923 69.774 68.868 -0.029 0.000 0.875 151 T HN 0.253 nan 8.240 nan 0.000 0.532 152 R N 2.406 122.915 120.500 0.014 0.000 2.167 152 R HA 0.259 4.599 4.340 -0.000 0.000 0.201 152 R C 0.004 176.325 176.300 0.035 0.000 1.024 152 R CA 0.494 56.610 56.100 0.026 0.000 1.053 152 R CB 0.519 30.833 30.300 0.022 0.000 0.987 152 R HN 0.451 nan 8.270 nan 0.000 0.493 153 V N 1.937 121.869 119.914 0.030 0.000 2.789 153 V HA 0.455 4.575 4.120 -0.000 0.000 0.311 153 V C -0.405 175.736 176.094 0.077 0.000 1.073 153 V CA -0.764 61.569 62.300 0.055 0.000 0.921 153 V CB 2.843 34.697 31.823 0.052 0.000 1.009 153 V HN -0.012 nan 8.190 nan 0.000 0.426 154 I N 4.193 124.836 120.570 0.122 0.000 2.382 154 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 154 I C -1.453 174.822 176.117 0.262 0.000 1.002 154 I CA -0.589 60.821 61.300 0.183 0.000 1.135 154 I CB 1.503 39.613 38.000 0.183 0.000 1.288 154 I HN 0.658 nan 8.210 nan 0.000 0.448 155 Y N 8.775 129.166 120.300 0.152 0.000 2.361 155 Y HA 0.669 5.219 4.550 -0.000 0.000 0.337 155 Y C -1.131 174.897 175.900 0.214 0.000 0.965 155 Y CA -0.804 57.341 58.100 0.074 0.000 1.091 155 Y CB 1.438 39.907 38.460 0.015 0.000 1.182 155 Y HN 0.496 nan 8.280 nan 0.000 0.450 156 F N 1.834 121.566 119.950 -0.363 0.000 2.831 156 F HA 0.684 5.211 4.527 -0.000 0.000 0.318 156 F C -1.860 173.744 175.800 -0.326 0.000 1.174 156 F CA -1.352 56.538 58.000 -0.183 0.000 0.918 156 F CB 1.311 40.282 39.000 -0.048 0.000 1.364 156 F HN 0.387 nan 8.300 nan 0.000 0.475 157 E N 0.287 120.498 120.200 0.018 0.000 2.256 157 E HA 0.622 4.972 4.350 -0.000 0.000 0.267 157 E C -1.601 175.044 176.600 0.075 0.000 0.892 157 E CA -1.274 55.058 56.400 -0.114 0.000 0.775 157 E CB 2.250 31.879 29.700 -0.119 0.000 1.207 157 E HN 0.557 nan 8.360 nan 0.000 0.420 158 S N 2.158 117.861 115.700 0.005 0.000 2.776 158 S HA 0.410 4.880 4.470 -0.000 0.000 0.284 158 S C -2.666 171.942 174.600 0.013 0.000 1.160 158 S CA -1.291 56.950 58.200 0.069 0.000 1.051 158 S CB 1.017 64.325 63.200 0.180 0.000 1.037 158 S HN 0.304 nan 8.310 nan 0.000 0.485 159 P HA 0.525 nan 4.420 nan 0.000 0.275 159 P C -1.371 175.876 177.300 -0.088 0.000 1.266 159 P CA -0.498 62.614 63.100 0.021 0.000 0.793 159 P CB 0.568 32.324 31.700 0.093 0.000 1.074 160 A N 0.862 123.683 122.820 0.003 0.000 2.386 160 A HA 0.474 4.794 4.320 -0.000 0.000 0.311 160 A C -0.298 177.304 177.584 0.029 0.000 1.068 160 A CA -0.709 51.312 52.037 -0.027 0.000 0.743 160 A CB 0.661 19.706 19.000 0.074 0.000 1.258 160 A HN 0.458 nan 8.150 nan 0.000 0.429 161 N N 1.919 120.627 118.700 0.012 0.000 2.444 161 N HA 0.260 5.000 4.740 -0.000 0.000 0.255 161 N C -1.726 173.810 175.510 0.043 0.000 1.255 161 N CA -0.875 52.225 53.050 0.083 0.000 0.933 161 N CB 0.985 39.551 38.487 0.133 0.000 1.143 161 N HN 0.452 nan 8.380 nan 0.000 0.453 162 P HA 0.052 nan 4.420 nan 0.000 0.238 162 P C 0.085 177.400 177.300 0.025 0.000 1.183 162 P CA 0.728 63.859 63.100 0.052 0.000 0.813 162 P CB 0.248 31.965 31.700 0.028 0.000 0.944 163 N N 1.005 119.643 118.700 -0.104 0.000 2.322 163 N HA 0.100 4.840 4.740 -0.000 0.000 0.216 163 N C 0.109 175.712 175.510 0.154 0.000 1.144 163 N CA -0.155 52.732 53.050 -0.272 0.000 0.830 163 N CB -0.259 37.871 38.487 -0.594 0.000 1.034 163 N HN -0.136 nan 8.380 nan 0.000 0.484 164 M N 0.151 119.886 119.600 0.224 0.000 2.503 164 M HA -0.209 4.271 4.480 -0.000 0.000 0.199 164 M C -0.007 176.520 176.300 0.378 0.000 0.466 164 M CA 0.844 56.327 55.300 0.305 0.000 0.510 164 M CB -3.067 29.725 32.600 0.320 0.000 1.858 164 M HN 0.466 nan 8.290 nan 0.000 0.799 165 H N 0.904 120.057 119.070 0.137 0.000 3.001 165 H HA 0.310 4.866 4.556 -0.000 0.000 0.334 165 H C 0.414 175.793 175.328 0.085 0.000 1.034 165 H CA 0.963 57.048 56.048 0.062 0.000 1.420 165 H CB 0.608 30.360 29.762 -0.017 0.000 1.405 165 H HN 0.305 nan 8.280 nan 0.000 0.593 166 M N 3.200 122.556 119.600 -0.405 0.000 2.598 166 M HA 0.525 5.005 4.480 -0.000 0.000 0.317 166 M C -0.019 176.078 176.300 -0.338 0.000 1.201 166 M CA -0.905 54.260 55.300 -0.226 0.000 0.971 166 M CB 1.778 34.320 32.600 -0.098 0.000 1.657 166 M HN 0.681 nan 8.290 nan 0.000 0.470 167 A N 0.507 123.237 122.820 -0.150 0.000 2.350 167 A HA 0.502 4.822 4.320 -0.000 0.000 0.318 167 A C -0.606 176.886 177.584 -0.153 0.000 1.132 167 A CA -0.486 51.431 52.037 -0.201 0.000 0.811 167 A CB 0.916 19.719 19.000 -0.328 0.000 1.313 167 A HN 0.773 nan 8.150 nan 0.000 0.454 168 D N 1.695 121.985 120.400 -0.184 0.000 2.767 168 D HA 0.258 4.898 4.640 -0.000 0.000 0.241 168 D C 1.207 177.454 176.300 -0.088 0.000 1.187 168 D CA -0.177 53.756 54.000 -0.112 0.000 0.999 168 D CB -0.421 40.319 40.800 -0.100 0.000 1.042 168 D HN 0.452 nan 8.370 nan 0.000 0.510 169 I N 0.884 121.442 120.570 -0.020 0.000 2.181 169 I HA -0.379 3.791 4.170 -0.000 0.000 0.247 169 I C 2.299 178.452 176.117 0.060 0.000 1.081 169 I CA 1.549 62.906 61.300 0.094 0.000 1.340 169 I CB -0.174 37.921 38.000 0.159 0.000 1.036 169 I HN 0.263 nan 8.210 nan 0.000 0.417 170 A N 0.553 123.388 122.820 0.025 0.000 2.014 170 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 170 A C 2.402 179.993 177.584 0.011 0.000 1.163 170 A CA 1.614 53.663 52.037 0.019 0.000 0.652 170 A CB -1.087 17.918 19.000 0.008 0.000 0.808 170 A HN 0.487 nan 8.150 nan 0.000 0.449 171 G N -0.706 108.089 108.800 -0.008 0.000 2.396 171 G HA2 0.006 3.966 3.960 -0.000 0.000 0.214 171 G HA3 0.006 3.966 3.960 -0.000 0.000 0.214 171 G C 1.478 176.371 174.900 -0.012 0.000 1.166 171 G CA 1.009 46.101 45.100 -0.013 0.000 0.793 171 G HN 0.247 nan 8.290 nan 0.000 0.533 172 V N 1.821 121.715 119.914 -0.034 0.000 2.295 172 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 172 V C 3.369 179.484 176.094 0.035 0.000 1.049 172 V CA 2.091 64.372 62.300 -0.031 0.000 1.024 172 V CB -0.913 30.851 31.823 -0.099 0.000 0.648 172 V HN 0.457 nan 8.190 nan 0.000 0.447 173 A N -0.492 122.364 122.820 0.059 0.000 1.917 173 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 173 A C 2.337 179.954 177.584 0.055 0.000 1.182 173 A CA 2.250 54.328 52.037 0.068 0.000 0.633 173 A CB -0.553 18.484 19.000 0.062 0.000 0.819 173 A HN 0.379 nan 8.150 nan 0.000 0.448 174 K N -0.127 120.298 120.400 0.042 0.000 2.026 174 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 174 K C 1.837 178.476 176.600 0.065 0.000 1.048 174 K CA 1.685 57.998 56.287 0.043 0.000 0.929 174 K CB -0.636 31.881 32.500 0.030 0.000 0.713 174 K HN 0.545 nan 8.250 nan 0.000 0.439 175 I N 0.886 121.499 120.570 0.071 0.000 2.127 175 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 175 I C 2.334 178.559 176.117 0.181 0.000 1.075 175 I CA 1.524 62.900 61.300 0.128 0.000 1.334 175 I CB -0.352 37.684 38.000 0.060 0.000 1.040 175 I HN 0.107 nan 8.210 nan 0.000 0.405 176 A N 0.125 123.007 122.820 0.103 0.000 2.024 176 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 176 A C 2.414 180.066 177.584 0.115 0.000 1.164 176 A CA 1.497 53.596 52.037 0.103 0.000 0.643 176 A CB -0.614 18.435 19.000 0.081 0.000 0.806 176 A HN 0.324 nan 8.150 nan 0.000 0.451 177 R N -0.476 120.079 120.500 0.092 0.000 2.075 177 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 177 R C 2.371 178.704 176.300 0.056 0.000 1.126 177 R CA 1.593 57.732 56.100 0.065 0.000 0.963 177 R CB -0.195 30.133 30.300 0.047 0.000 0.858 177 R HN 0.574 nan 8.270 nan 0.000 0.435 178 K N -0.219 120.219 120.400 0.062 0.000 2.057 178 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 178 K C 1.517 178.070 176.600 -0.077 0.000 1.050 178 K CA 1.357 57.632 56.287 -0.021 0.000 0.935 178 K CB -0.033 32.434 32.500 -0.055 0.000 0.715 178 K HN 0.419 nan 8.250 nan 0.000 0.439 179 H N -1.133 117.945 119.070 0.013 0.000 2.535 179 H HA 0.058 4.614 4.556 -0.000 0.000 0.273 179 H C 0.772 176.109 175.328 0.015 0.000 0.983 179 H CA 0.900 56.956 56.048 0.013 0.000 1.238 179 H CB 0.593 30.363 29.762 0.013 0.000 1.412 179 H HN 0.552 nan 8.280 nan 0.000 0.562 180 G N 0.981 109.856 108.800 0.124 0.000 2.204 180 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.244 180 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.244 180 G C 0.036 174.983 174.900 0.078 0.000 1.062 180 G CA 0.208 45.356 45.100 0.079 0.000 0.798 180 G HN 0.650 nan 8.290 nan 0.000 0.496 181 A N -0.243 122.629 122.820 0.087 0.000 2.325 181 A HA 0.879 5.199 4.320 -0.000 0.000 0.333 181 A C 0.489 178.112 177.584 0.065 0.000 1.155 181 A CA 0.195 52.272 52.037 0.068 0.000 0.814 181 A CB 1.104 20.138 19.000 0.058 0.000 1.206 181 A HN 0.712 nan 8.150 nan 0.000 0.482 182 T N 1.663 116.253 114.554 0.059 0.000 2.780 182 T HA 0.409 4.759 4.350 -0.000 0.000 0.294 182 T C -0.107 174.633 174.700 0.068 0.000 0.949 182 T CA -0.023 62.111 62.100 0.057 0.000 1.074 182 T CB 0.657 69.556 68.868 0.052 0.000 0.910 182 T HN 0.385 nan 8.240 nan 0.000 0.501 183 V N 5.105 125.056 119.914 0.062 0.000 2.383 183 V HA 0.344 4.464 4.120 -0.000 0.000 0.275 183 V C -0.034 176.051 176.094 -0.015 0.000 1.036 183 V CA -0.540 61.800 62.300 0.068 0.000 0.889 183 V CB 1.338 33.224 31.823 0.106 0.000 0.985 183 V HN 0.667 nan 8.190 nan 0.000 0.459 184 V N 6.214 126.084 119.914 -0.073 0.000 2.409 184 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 184 V C -0.246 175.491 176.094 -0.596 0.000 1.020 184 V CA -0.556 61.636 62.300 -0.179 0.000 0.848 184 V CB 1.843 33.702 31.823 0.061 0.000 0.990 184 V HN 0.575 nan 8.190 nan 0.000 0.430 185 V N 3.118 122.655 119.914 -0.629 0.000 2.540 185 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 185 V C -0.415 175.296 176.094 -0.639 0.000 1.035 185 V CA -0.636 61.120 62.300 -0.906 0.000 0.873 185 V CB 2.164 33.543 31.823 -0.739 0.000 0.992 185 V HN 0.866 nan 8.190 nan 0.000 0.428 186 D N 3.518 123.522 120.400 -0.659 0.000 2.339 186 D HA 0.128 4.768 4.640 -0.000 0.000 0.241 186 D C 0.084 176.207 176.300 -0.294 0.000 1.183 186 D CA 0.075 53.833 54.000 -0.403 0.000 0.859 186 D CB 0.728 41.351 40.800 -0.295 0.000 1.067 186 D HN 0.518 nan 8.370 nan 0.000 0.484 187 N N 2.341 120.842 118.700 -0.331 0.000 2.458 187 N HA 0.092 4.832 4.740 -0.000 0.000 0.274 187 N C 0.814 176.439 175.510 0.191 0.000 1.242 187 N CA -0.148 52.825 53.050 -0.129 0.000 0.904 187 N CB 0.398 38.805 38.487 -0.134 0.000 1.206 187 N HN 0.215 nan 8.380 nan 0.000 0.510 188 T N -0.948 113.744 114.554 0.230 0.000 2.777 188 T HA -0.095 4.254 4.350 -0.000 0.000 0.266 188 T C 1.323 176.312 174.700 0.482 0.000 1.040 188 T CA 1.201 63.546 62.100 0.408 0.000 1.141 188 T CB -0.305 68.732 68.868 0.281 0.000 0.868 188 T HN 0.423 nan 8.240 nan 0.000 0.444 189 Y N 0.320 120.729 120.300 0.182 0.000 2.224 189 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 189 Y C 2.834 178.825 175.900 0.151 0.000 1.146 189 Y CA 0.475 58.716 58.100 0.235 0.000 1.182 189 Y CB -0.216 38.331 38.460 0.144 0.000 0.983 189 Y HN 0.304 nan 8.280 nan 0.000 0.524 190 C N -1.671 117.769 119.300 0.234 0.000 2.513 190 C HA 0.162 4.622 4.460 -0.000 0.000 0.292 190 C C 0.915 175.929 174.990 0.041 0.000 1.359 190 C CA 0.552 59.606 59.018 0.061 0.000 1.778 190 C CB -0.586 27.180 27.740 0.044 0.000 2.180 190 C HN 0.705 nan 8.230 nan 0.000 0.509 191 T N -1.637 113.016 114.554 0.165 0.000 0.541 191 T HA -0.126 4.224 4.350 -0.000 0.000 0.774 191 T C -2.146 172.653 174.700 0.165 0.000 0.992 191 T CA 0.107 62.293 62.100 0.143 0.000 4.077 191 T CB -1.714 67.197 68.868 0.071 0.000 2.303 191 T HN 0.149 nan 8.240 nan 0.000 0.398 192 P HA -0.054 nan 4.420 nan 0.000 0.228 192 P C 1.208 178.625 177.300 0.195 0.000 1.151 192 P CA 1.475 64.728 63.100 0.254 0.000 0.770 192 P CB -0.283 31.610 31.700 0.321 0.000 0.786 193 Y N -0.124 120.127 120.300 -0.081 0.000 2.365 193 Y HA 0.038 4.588 4.550 -0.000 0.000 0.293 193 Y C 1.937 177.608 175.900 -0.382 0.000 1.119 193 Y CA 0.644 58.395 58.100 -0.581 0.000 1.203 193 Y CB -0.083 38.099 38.460 -0.463 0.000 1.026 193 Y HN -0.236 nan 8.280 nan 0.000 0.549 194 L N 0.102 121.153 121.223 -0.287 0.000 2.556 194 L HA 0.257 4.597 4.340 -0.000 0.000 0.226 194 L C -0.351 176.400 176.870 -0.198 0.000 1.089 194 L CA 0.683 55.335 54.840 -0.314 0.000 0.864 194 L CB 0.416 42.358 42.059 -0.195 0.000 1.067 194 L HN 0.217 nan 8.230 nan 0.000 0.477 195 Q N -0.073 119.662 119.800 -0.108 0.000 2.468 195 Q HA 0.334 4.674 4.340 -0.000 0.000 0.263 195 Q C -1.257 174.743 176.000 -0.000 0.000 0.979 195 Q CA -0.510 55.259 55.803 -0.057 0.000 0.932 195 Q CB 1.235 29.954 28.738 -0.032 0.000 1.462 195 Q HN 0.070 nan 8.270 nan 0.000 0.403 196 R N 4.511 125.011 120.500 -0.001 0.000 2.494 196 R HA 0.259 4.599 4.340 -0.000 0.000 0.284 196 R C -2.144 174.165 176.300 0.016 0.000 1.525 196 R CA -1.691 54.428 56.100 0.032 0.000 1.460 196 R CB 1.201 31.527 30.300 0.043 0.000 1.134 196 R HN 0.428 nan 8.270 nan 0.000 0.592 197 P HA -0.223 nan 4.420 nan 0.000 0.217 197 P C 1.086 178.387 177.300 0.001 0.000 1.151 197 P CA 1.296 64.393 63.100 -0.005 0.000 0.849 197 P CB 0.257 31.925 31.700 -0.053 0.000 0.787 198 L N -0.483 120.741 121.223 0.001 0.000 2.127 198 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 198 L C 2.258 179.137 176.870 0.014 0.000 1.089 198 L CA 1.555 56.400 54.840 0.007 0.000 0.757 198 L CB -0.874 41.193 42.059 0.013 0.000 0.899 198 L HN 0.106 nan 8.230 nan 0.000 0.434 199 E N -0.402 119.808 120.200 0.016 0.000 2.285 199 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 199 E C 1.659 178.266 176.600 0.012 0.000 0.997 199 E CA 0.538 56.946 56.400 0.014 0.000 0.845 199 E CB 0.095 29.803 29.700 0.012 0.000 0.782 199 E HN 0.291 nan 8.360 nan 0.000 0.491 200 L N -0.519 120.713 121.223 0.015 0.000 2.591 200 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 200 L C 1.427 178.315 176.870 0.028 0.000 1.133 200 L CA 1.120 55.971 54.840 0.018 0.000 0.880 200 L CB 0.303 42.375 42.059 0.022 0.000 1.033 200 L HN 0.269 nan 8.230 nan 0.000 0.450 201 G N -1.830 106.987 108.800 0.028 0.000 2.481 201 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.200 201 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.200 201 G C 0.683 175.606 174.900 0.038 0.000 1.012 201 G CA -0.096 45.025 45.100 0.034 0.000 0.676 201 G HN 0.568 nan 8.290 nan 0.000 0.488 202 A N 0.684 123.528 122.820 0.039 0.000 2.583 202 A HA 0.408 4.728 4.320 -0.000 0.000 0.231 202 A C 1.161 178.750 177.584 0.007 0.000 1.065 202 A CA 1.411 53.460 52.037 0.021 0.000 0.760 202 A CB 0.119 19.101 19.000 -0.029 0.000 1.001 202 A HN 0.328 nan 8.150 nan 0.000 0.509 203 D N -0.192 120.210 120.400 0.004 0.000 2.262 203 D HA 0.211 4.850 4.640 -0.000 0.000 0.212 203 D C 0.045 176.343 176.300 -0.003 0.000 0.964 203 D CA 1.061 55.066 54.000 0.009 0.000 0.875 203 D CB 0.176 40.989 40.800 0.022 0.000 0.996 203 D HN 0.423 nan 8.370 nan 0.000 0.497 204 L N 0.361 121.568 121.223 -0.026 0.000 2.434 204 L HA 0.342 4.682 4.340 -0.000 0.000 0.260 204 L C -0.976 175.841 176.870 -0.088 0.000 0.983 204 L CA -0.995 53.826 54.840 -0.031 0.000 0.820 204 L CB 2.961 45.017 42.059 -0.005 0.000 1.361 204 L HN -0.268 nan 8.230 nan 0.000 0.410 205 V N 0.184 120.044 119.914 -0.090 0.000 2.604 205 V HA 0.848 4.967 4.120 -0.000 0.000 0.305 205 V C -0.416 175.567 176.094 -0.185 0.000 1.043 205 V CA -0.848 61.339 62.300 -0.188 0.000 0.888 205 V CB 1.667 33.381 31.823 -0.182 0.000 0.995 205 V HN 0.502 nan 8.190 nan 0.000 0.429 206 V N 1.376 121.132 119.914 -0.264 0.000 2.628 206 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 206 V C -0.739 175.175 176.094 -0.299 0.000 1.045 206 V CA -0.312 61.894 62.300 -0.156 0.000 0.905 206 V CB 1.375 33.190 31.823 -0.015 0.000 0.997 206 V HN 1.058 nan 8.190 nan 0.000 0.436 207 H N 1.662 120.744 119.070 0.020 0.000 2.865 207 H HA 0.716 5.272 4.556 -0.000 0.000 0.372 207 H C -0.461 174.877 175.328 0.018 0.000 1.173 207 H CA -0.312 55.751 56.048 0.025 0.000 1.147 207 H CB 2.111 31.895 29.762 0.037 0.000 1.805 207 H HN 0.863 nan 8.280 nan 0.000 0.553 208 S N 1.376 117.174 115.700 0.164 0.000 2.475 208 S HA 0.391 4.861 4.470 -0.000 0.000 0.249 208 S C 0.946 175.588 174.600 0.070 0.000 1.298 208 S CA -0.258 57.981 58.200 0.065 0.000 1.125 208 S CB -0.082 63.105 63.200 -0.021 0.000 1.054 208 S HN 0.778 nan 8.310 nan 0.000 0.484 209 A N 3.902 126.763 122.820 0.068 0.000 2.225 209 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 209 A C 1.358 178.951 177.584 0.016 0.000 1.164 209 A CA 0.872 52.929 52.037 0.032 0.000 0.710 209 A CB -0.904 18.109 19.000 0.021 0.000 0.780 209 A HN 0.701 nan 8.150 nan 0.000 0.473 213 L N 0.329 121.614 121.223 0.105 0.000 2.042 213 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 213 L C 2.437 179.340 176.870 0.056 0.000 1.076 213 L CA 2.522 57.388 54.840 0.044 0.000 0.749 213 L CB -1.266 40.779 42.059 -0.024 0.000 0.893 213 L HN 0.339 nan 8.230 nan 0.000 0.432 214 S N -0.996 114.738 115.700 0.056 0.000 2.362 214 S HA 0.007 4.477 4.470 -0.000 0.000 0.221 214 S C 1.734 176.450 174.600 0.193 0.000 1.032 214 S CA 1.283 59.540 58.200 0.094 0.000 0.973 214 S CB -0.213 63.026 63.200 0.065 0.000 0.849 214 S HN 0.619 nan 8.310 nan 0.000 0.465 215 G N 0.033 108.880 108.800 0.078 0.000 2.189 215 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 215 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 215 G C 0.367 175.075 174.900 -0.320 0.000 0.975 215 G CA 1.081 46.146 45.100 -0.058 0.000 0.644 215 G HN 0.713 nan 8.290 nan 0.000 0.537 216 H N -0.984 118.092 119.070 0.011 0.000 3.078 216 H HA 0.454 5.010 4.556 -0.000 0.000 0.263 216 H C 1.766 177.090 175.328 -0.008 0.000 1.177 216 H CA 0.286 56.335 56.048 0.001 0.000 1.128 216 H CB 0.608 30.366 29.762 -0.007 0.000 1.623 216 H HN 1.176 nan 8.280 nan 0.000 0.592 217 G N 2.172 111.014 108.800 0.071 0.000 2.305 217 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.287 217 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.287 217 G C 0.247 175.175 174.900 0.046 0.000 1.036 217 G CA 0.920 46.042 45.100 0.036 0.000 0.887 217 G HN 0.626 nan 8.290 nan 0.000 0.505 218 D N -1.078 119.355 120.400 0.055 0.000 2.513 218 D HA 0.324 4.964 4.640 -0.000 0.000 0.222 218 D C 0.823 177.148 176.300 0.042 0.000 1.210 218 D CA 0.262 54.288 54.000 0.044 0.000 0.825 218 D CB -0.215 40.608 40.800 0.038 0.000 1.037 218 D HN 1.150 nan 8.370 nan 0.000 0.506 219 I N -4.073 116.519 120.570 0.036 0.000 2.842 219 I HA 0.577 4.747 4.170 -0.000 0.000 0.297 219 I C -1.607 174.529 176.117 0.031 0.000 1.380 219 I CA -0.780 60.542 61.300 0.036 0.000 1.018 219 I CB 2.501 40.514 38.000 0.021 0.000 1.311 219 I HN -0.329 nan 8.210 nan 0.000 0.439 220 T N 3.889 118.464 114.554 0.035 0.000 2.771 220 T HA 0.870 5.220 4.350 -0.000 0.000 0.281 220 T C -0.318 174.401 174.700 0.032 0.000 0.982 220 T CA -0.356 61.764 62.100 0.033 0.000 0.978 220 T CB 1.316 70.206 68.868 0.038 0.000 0.930 220 T HN 0.963 nan 8.240 nan 0.000 0.447 221 A N 2.251 125.089 122.820 0.030 0.000 2.608 221 A HA 0.922 5.242 4.320 -0.000 0.000 0.292 221 A C -0.487 177.121 177.584 0.039 0.000 1.066 221 A CA -0.705 51.351 52.037 0.032 0.000 0.676 221 A CB 1.528 20.542 19.000 0.024 0.000 1.277 221 A HN 1.052 nan 8.150 nan 0.000 0.413 222 G N -0.166 108.662 108.800 0.046 0.000 2.642 222 G HA2 0.700 4.660 3.960 -0.000 0.000 0.293 222 G HA3 0.700 4.660 3.960 -0.000 0.000 0.293 222 G C -1.317 173.627 174.900 0.074 0.000 1.341 222 G CA -0.545 44.594 45.100 0.064 0.000 0.916 222 G HN 0.702 nan 8.290 nan 0.000 0.474 223 I N 0.029 120.666 120.570 0.112 0.000 2.802 223 I HA 0.456 4.626 4.170 -0.000 0.000 0.298 223 I C -0.918 175.274 176.117 0.125 0.000 1.176 223 I CA -0.853 60.519 61.300 0.121 0.000 1.025 223 I CB 2.135 40.222 38.000 0.145 0.000 1.243 223 I HN 0.229 nan 8.210 nan 0.000 0.424 224 V N 5.139 125.109 119.914 0.093 0.000 2.709 224 V HA 0.635 4.755 4.120 -0.000 0.000 0.308 224 V C -0.508 175.625 176.094 0.066 0.000 1.062 224 V CA -0.680 61.658 62.300 0.065 0.000 0.901 224 V CB 2.775 34.627 31.823 0.049 0.000 1.003 224 V HN 0.463 nan 8.190 nan 0.000 0.425 225 V N 2.840 122.784 119.914 0.051 0.000 2.686 225 V HA 1.019 5.139 4.120 -0.000 0.000 0.306 225 V C 0.353 176.464 176.094 0.028 0.000 1.065 225 V CA 0.381 62.710 62.300 0.049 0.000 0.894 225 V CB 1.521 33.387 31.823 0.071 0.000 1.004 225 V HN 1.194 nan 8.190 nan 0.000 0.424 226 G N 2.420 111.236 108.800 0.028 0.000 2.435 226 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 226 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 226 G C -0.478 174.436 174.900 0.024 0.000 1.240 226 G CA 0.076 45.189 45.100 0.022 0.000 0.872 226 G HN 0.881 nan 8.290 nan 0.000 0.480 227 S N -0.012 115.702 115.700 0.023 0.000 2.580 227 S HA 0.213 4.683 4.470 -0.000 0.000 0.266 227 S C 1.064 175.679 174.600 0.025 0.000 1.354 227 S CA -0.122 58.092 58.200 0.023 0.000 1.008 227 S CB 1.396 64.610 63.200 0.023 0.000 0.898 227 S HN 0.573 nan 8.310 nan 0.000 0.555 228 Q N 0.922 120.736 119.800 0.023 0.000 2.046 228 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 228 Q C 2.643 178.658 176.000 0.025 0.000 0.975 228 Q CA 1.776 57.593 55.803 0.023 0.000 0.836 228 Q CB -1.123 27.627 28.738 0.019 0.000 0.896 228 Q HN 0.925 nan 8.270 nan 0.000 0.428 229 A N 0.850 123.684 122.820 0.024 0.000 1.892 229 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 229 A C 2.121 179.723 177.584 0.030 0.000 1.188 229 A CA 1.466 53.518 52.037 0.025 0.000 0.631 229 A CB -0.681 18.333 19.000 0.023 0.000 0.822 229 A HN 0.291 nan 8.150 nan 0.000 0.447 230 L N -0.443 120.798 121.223 0.031 0.000 2.005 230 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 230 L C 2.619 179.512 176.870 0.039 0.000 1.072 230 L CA 1.617 56.478 54.840 0.035 0.000 0.744 230 L CB -0.741 41.338 42.059 0.033 0.000 0.895 230 L HN 0.211 nan 8.230 nan 0.000 0.433 231 V N -0.435 119.501 119.914 0.036 0.000 2.490 231 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 231 V C 2.106 178.224 176.094 0.041 0.000 1.061 231 V CA 1.645 63.968 62.300 0.039 0.000 1.064 231 V CB -0.674 31.171 31.823 0.035 0.000 0.670 231 V HN 0.382 nan 8.190 nan 0.000 0.461 232 D N -0.177 120.246 120.400 0.037 0.000 2.144 232 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 232 D C 2.453 178.780 176.300 0.046 0.000 0.978 232 D CA 0.962 54.986 54.000 0.039 0.000 0.833 232 D CB -0.228 40.592 40.800 0.033 0.000 0.961 232 D HN 0.322 nan 8.370 nan 0.000 0.470 233 R N 0.201 120.728 120.500 0.045 0.000 2.073 233 R HA -0.007 4.332 4.340 -0.000 0.000 0.234 233 R C 2.445 178.780 176.300 0.058 0.000 1.134 233 R CA 0.719 56.848 56.100 0.050 0.000 0.952 233 R CB -0.384 29.944 30.300 0.048 0.000 0.850 233 R HN 0.295 nan 8.270 nan 0.000 0.433 234 I N 0.275 120.880 120.570 0.058 0.000 2.394 234 I HA -0.240 3.930 4.170 -0.000 0.000 0.251 234 I C 2.802 178.958 176.117 0.066 0.000 1.136 234 I CA 1.007 62.346 61.300 0.066 0.000 1.425 234 I CB -0.345 37.692 38.000 0.062 0.000 1.079 234 I HN 0.172 nan 8.210 nan 0.000 0.425 235 R N 1.652 122.188 120.500 0.060 0.000 2.073 235 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 235 R C 2.192 178.536 176.300 0.073 0.000 1.120 235 R CA 1.227 57.364 56.100 0.062 0.000 0.967 235 R CB -0.075 30.257 30.300 0.053 0.000 0.862 235 R HN 0.323 nan 8.270 nan 0.000 0.436 236 L N 0.152 121.420 121.223 0.074 0.000 2.478 236 L HA -0.040 4.300 4.340 -0.000 0.000 0.223 236 L C 1.794 178.709 176.870 0.075 0.000 1.140 236 L CA 0.723 55.614 54.840 0.084 0.000 0.842 236 L CB 0.018 42.125 42.059 0.080 0.000 0.953 236 L HN 0.309 nan 8.230 nan 0.000 0.452 237 Q N -1.232 118.609 119.800 0.067 0.000 2.517 237 Q HA 0.164 4.504 4.340 -0.000 0.000 0.188 237 Q C 2.180 178.217 176.000 0.061 0.000 0.736 237 Q CA 0.532 56.370 55.803 0.058 0.000 0.834 237 Q CB -0.509 28.263 28.738 0.057 0.000 1.198 237 Q HN 0.248 nan 8.270 nan 0.000 0.596 238 G N 2.208 111.058 108.800 0.083 0.000 2.529 238 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 238 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 238 G C 0.646 175.598 174.900 0.087 0.000 1.177 238 G CA 0.710 45.876 45.100 0.110 0.000 0.773 238 G HN 0.188 nan 8.290 nan 0.000 0.573 239 L N -0.462 120.807 121.223 0.077 0.000 2.287 239 L HA 0.589 4.929 4.340 -0.000 0.000 0.280 239 L C 0.652 177.567 176.870 0.076 0.000 1.055 239 L CA 0.145 55.027 54.840 0.071 0.000 0.863 239 L CB 0.889 42.986 42.059 0.065 0.000 1.245 239 L HN 0.320 nan 8.230 nan 0.000 0.432 240 K N 1.572 122.016 120.400 0.074 0.000 0.969 240 K HA -0.107 4.213 4.320 -0.000 0.000 0.064 240 K C -0.299 176.343 176.600 0.071 0.000 2.452 240 K CA 0.781 57.125 56.287 0.095 0.000 0.984 240 K CB -0.423 32.143 32.500 0.111 0.000 2.737 240 K HN 0.594 nan 8.250 nan 0.000 0.317 241 D N 0.156 120.579 120.400 0.039 0.000 3.084 241 D HA 0.232 4.872 4.640 -0.000 0.000 0.294 241 D C 1.731 178.001 176.300 -0.050 0.000 1.165 241 D CA 1.074 55.075 54.000 0.002 0.000 1.008 241 D CB 0.073 40.872 40.800 -0.003 0.000 1.266 241 D HN 0.212 nan 8.370 nan 0.000 0.449 242 M N -0.173 119.380 119.600 -0.078 0.000 2.447 242 M HA 0.128 4.608 4.480 -0.000 0.000 0.264 242 M C 0.271 176.476 176.300 -0.159 0.000 1.095 242 M CA 0.922 56.097 55.300 -0.208 0.000 1.125 242 M CB 0.412 32.837 32.600 -0.291 0.000 1.389 242 M HN -0.190 nan 8.290 nan 0.000 0.459 243 T N -0.553 113.987 114.554 -0.023 0.000 2.916 243 T HA 0.535 4.885 4.350 -0.000 0.000 0.305 243 T C 0.221 174.944 174.700 0.037 0.000 1.119 243 T CA -0.597 61.522 62.100 0.032 0.000 1.008 243 T CB 2.111 71.038 68.868 0.098 0.000 1.129 243 T HN 0.267 nan 8.240 nan 0.000 0.480 244 G N 0.920 109.745 108.800 0.041 0.000 3.690 244 G HA2 0.451 4.411 3.960 -0.000 0.000 0.283 244 G HA3 0.451 4.411 3.960 -0.000 0.000 0.283 244 G C 0.711 175.640 174.900 0.048 0.000 1.057 244 G CA -0.007 45.122 45.100 0.049 0.000 0.821 244 G HN 0.929 nan 8.290 nan 0.000 0.526 245 A N 0.960 123.807 122.820 0.045 0.000 3.196 245 A HA 0.414 4.734 4.320 -0.000 0.000 0.275 245 A C 0.453 178.059 177.584 0.037 0.000 2.036 245 A CA 0.101 52.162 52.037 0.039 0.000 1.503 245 A CB -0.710 18.311 19.000 0.036 0.000 0.918 245 A HN 0.199 nan 8.150 nan 0.000 0.599 246 V N 2.088 122.022 119.914 0.034 0.000 2.530 246 V HA 0.181 4.301 4.120 -0.000 0.000 0.282 246 V C 0.342 176.448 176.094 0.020 0.000 1.048 246 V CA -0.438 61.877 62.300 0.025 0.000 0.997 246 V CB 1.122 32.953 31.823 0.015 0.000 0.987 246 V HN 0.643 nan 8.190 nan 0.000 0.477 247 L N 4.670 125.904 121.223 0.019 0.000 2.312 247 L HA 0.430 4.769 4.340 -0.000 0.000 0.281 247 L C 0.614 177.496 176.870 0.019 0.000 1.070 247 L CA 0.709 55.562 54.840 0.022 0.000 0.805 247 L CB 1.656 43.728 42.059 0.022 0.000 1.174 247 L HN 0.731 nan 8.230 nan 0.000 0.434 248 S N 5.650 121.368 115.700 0.031 0.000 2.533 248 S HA 0.247 4.717 4.470 -0.000 0.000 0.282 248 S C -1.606 173.026 174.600 0.053 0.000 1.304 248 S CA -0.924 57.300 58.200 0.040 0.000 1.063 248 S CB 0.739 63.977 63.200 0.063 0.000 0.881 248 S HN 0.612 nan 8.310 nan 0.000 0.493 249 P HA -0.147 nan 4.420 nan 0.000 0.217 249 P C 1.063 178.397 177.300 0.057 0.000 1.148 249 P CA 1.414 64.541 63.100 0.045 0.000 0.828 249 P CB -0.055 31.677 31.700 0.054 0.000 0.783 250 H N 0.012 119.067 119.070 -0.026 0.000 2.293 250 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 250 H C 1.414 176.723 175.328 -0.032 0.000 1.082 250 H CA 2.235 58.263 56.048 -0.034 0.000 1.308 250 H CB -0.673 29.068 29.762 -0.035 0.000 1.375 250 H HN -0.037 nan 8.280 nan 0.000 0.495 251 D N 0.167 120.589 120.400 0.037 0.000 2.178 251 D HA -0.090 4.550 4.640 -0.000 0.000 0.201 251 D C 2.186 178.438 176.300 -0.081 0.000 0.980 251 D CA 1.330 55.302 54.000 -0.046 0.000 0.842 251 D CB -0.446 40.396 40.800 0.070 0.000 0.948 251 D HN 0.599 nan 8.370 nan 0.000 0.472 252 A N 0.634 123.427 122.820 -0.044 0.000 1.930 252 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 252 A C 2.247 179.782 177.584 -0.082 0.000 1.175 252 A CA 1.791 53.801 52.037 -0.045 0.000 0.627 252 A CB -0.687 18.301 19.000 -0.020 0.000 0.815 252 A HN 0.228 nan 8.150 nan 0.000 0.443 253 A N -0.923 121.831 122.820 -0.111 0.000 1.969 253 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 253 A C 2.005 179.482 177.584 -0.178 0.000 1.169 253 A CA 1.513 53.466 52.037 -0.140 0.000 0.635 253 A CB -0.420 18.497 19.000 -0.139 0.000 0.810 253 A HN 0.400 nan 8.150 nan 0.000 0.445 254 L N -0.977 120.106 121.223 -0.233 0.000 2.056 254 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 254 L C 2.284 179.072 176.870 -0.137 0.000 1.078 254 L CA 1.421 56.124 54.840 -0.228 0.000 0.749 254 L CB -0.869 41.019 42.059 -0.286 0.000 0.901 254 L HN 0.407 nan 8.230 nan 0.000 0.433 255 L N -0.980 120.183 121.223 -0.100 0.000 1.994 255 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 255 L C 2.437 179.270 176.870 -0.061 0.000 1.071 255 L CA 1.821 56.628 54.840 -0.055 0.000 0.745 255 L CB -0.501 41.535 42.059 -0.038 0.000 0.892 255 L HN 0.233 nan 8.230 nan 0.000 0.431 256 M N -1.186 118.366 119.600 -0.079 0.000 2.337 256 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 256 M C 2.333 178.577 176.300 -0.094 0.000 1.067 256 M CA 1.390 56.639 55.300 -0.086 0.000 1.074 256 M CB -0.183 32.355 32.600 -0.104 0.000 1.395 256 M HN 0.267 nan 8.290 nan 0.000 0.431 257 R N -0.458 119.979 120.500 -0.104 0.000 2.080 257 R HA -0.036 4.304 4.340 -0.000 0.000 0.222 257 R C 2.057 178.312 176.300 -0.075 0.000 1.107 257 R CA 1.330 57.364 56.100 -0.110 0.000 0.980 257 R CB -0.338 29.876 30.300 -0.144 0.000 0.879 257 R HN 0.411 nan 8.270 nan 0.000 0.439 258 G N 0.588 109.361 108.800 -0.046 0.000 2.509 258 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 258 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 258 G C 1.331 176.267 174.900 0.060 0.000 1.124 258 G CA 0.228 45.366 45.100 0.063 0.000 0.776 258 G HN 0.253 nan 8.290 nan 0.000 0.547 259 I N -0.157 120.413 120.570 0.000 0.000 2.876 259 I HA 0.009 4.179 4.170 -0.000 0.000 0.264 259 I C 2.352 178.450 176.117 -0.032 0.000 1.204 259 I CA 0.483 61.774 61.300 -0.015 0.000 1.485 259 I CB 0.123 38.097 38.000 -0.043 0.000 1.103 259 I HN 0.046 nan 8.210 nan 0.000 0.446 260 K N 0.206 120.580 120.400 -0.042 0.000 2.442 260 K HA -0.083 4.237 4.320 -0.000 0.000 0.198 260 K C 1.069 177.651 176.600 -0.030 0.000 1.044 260 K CA 1.534 57.789 56.287 -0.053 0.000 0.948 260 K CB -0.180 32.276 32.500 -0.073 0.000 0.762 260 K HN 0.416 nan 8.250 nan 0.000 0.472 261 T N -2.402 112.147 114.554 -0.008 0.000 3.339 261 T HA 0.146 4.496 4.350 -0.000 0.000 0.292 261 T C 1.087 175.773 174.700 -0.023 0.000 1.012 261 T CA -0.446 61.651 62.100 -0.006 0.000 0.937 261 T CB 0.081 68.965 68.868 0.028 0.000 1.164 261 T HN -0.049 nan 8.240 nan 0.000 0.509 262 L N 2.955 124.157 121.223 -0.034 0.000 2.017 262 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 262 L C 2.122 178.828 176.870 -0.274 0.000 1.073 262 L CA 2.512 57.315 54.840 -0.063 0.000 0.745 262 L CB -0.692 41.375 42.059 0.015 0.000 0.894 262 L HN 0.594 nan 8.230 nan 0.000 0.432 263 N N -1.302 117.133 118.700 -0.442 0.000 2.120 263 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 263 N C 1.718 176.966 175.510 -0.437 0.000 1.024 263 N CA 1.401 53.840 53.050 -1.018 0.000 0.852 263 N CB -0.604 37.448 38.487 -0.725 0.000 1.003 263 N HN 0.188 nan 8.380 nan 0.000 0.424 264 L N 0.989 122.098 121.223 -0.190 0.000 1.994 264 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 264 L C 2.666 179.501 176.870 -0.059 0.000 1.071 264 L CA 1.499 56.291 54.840 -0.081 0.000 0.745 264 L CB -0.986 41.045 42.059 -0.046 0.000 0.892 264 L HN 0.207 nan 8.230 nan 0.000 0.431 265 R N -1.477 118.993 120.500 -0.050 0.000 2.083 265 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 265 R C 2.164 178.534 176.300 0.115 0.000 1.137 265 R CA 1.339 57.436 56.100 -0.006 0.000 0.951 265 R CB -0.309 30.024 30.300 0.056 0.000 0.851 265 R HN 0.275 nan 8.270 nan 0.000 0.434 266 M N 0.722 120.378 119.600 0.093 0.000 2.117 266 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 266 M C 1.507 177.894 176.300 0.146 0.000 1.065 266 M CA 1.530 56.907 55.300 0.129 0.000 1.114 266 M CB -0.936 31.741 32.600 0.127 0.000 1.361 266 M HN 0.007 nan 8.290 nan 0.000 0.408 267 D N -0.097 120.380 120.400 0.129 0.000 2.133 267 D HA -0.198 4.442 4.640 -0.000 0.000 0.195 267 D C 2.142 178.478 176.300 0.060 0.000 0.997 267 D CA 1.344 55.411 54.000 0.113 0.000 0.840 267 D CB -0.259 40.591 40.800 0.082 0.000 0.947 267 D HN 0.181 nan 8.370 nan 0.000 0.452 268 R N -0.077 120.430 120.500 0.013 0.000 2.119 268 R HA -0.045 4.295 4.340 -0.000 0.000 0.222 268 R C 2.113 178.391 176.300 -0.037 0.000 1.088 268 R CA 1.171 57.245 56.100 -0.043 0.000 0.984 268 R CB -0.432 29.796 30.300 -0.120 0.000 0.884 268 R HN 0.328 nan 8.270 nan 0.000 0.447 269 H N -0.932 118.145 119.070 0.011 0.000 2.357 269 H HA -0.098 4.458 4.556 -0.000 0.000 0.301 269 H C 1.993 177.350 175.328 0.048 0.000 1.082 269 H CA 1.881 57.951 56.048 0.037 0.000 1.342 269 H CB -0.173 29.617 29.762 0.046 0.000 1.389 269 H HN 0.277 nan 8.280 nan 0.000 0.511 270 C N 0.674 120.077 119.300 0.172 0.000 2.453 270 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 270 C C 3.158 178.218 174.990 0.117 0.000 1.262 270 C CA 0.677 59.784 59.018 0.149 0.000 1.718 270 C CB -1.040 26.761 27.740 0.102 0.000 2.031 270 C HN 0.607 nan 8.230 nan 0.000 0.480 271 A N 1.663 124.527 122.820 0.074 0.000 1.892 271 A HA -0.229 4.090 4.320 -0.000 0.000 0.218 271 A C 1.907 179.507 177.584 0.027 0.000 1.188 271 A CA 2.224 54.288 52.037 0.045 0.000 0.631 271 A CB -0.695 18.319 19.000 0.023 0.000 0.822 271 A HN 0.641 nan 8.150 nan 0.000 0.447 272 N N -0.010 118.701 118.700 0.017 0.000 2.309 272 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 272 N C 1.775 177.283 175.510 -0.004 0.000 1.018 272 N CA 1.351 54.400 53.050 -0.001 0.000 0.876 272 N CB -0.454 38.026 38.487 -0.011 0.000 0.972 272 N HN 0.500 nan 8.380 nan 0.000 0.434 273 A N 0.560 123.383 122.820 0.005 0.000 1.897 273 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 273 A C 2.222 179.619 177.584 -0.311 0.000 1.181 273 A CA 1.251 53.219 52.037 -0.116 0.000 0.620 273 A CB -0.535 18.462 19.000 -0.004 0.000 0.821 273 A HN 0.210 nan 8.150 nan 0.000 0.443 274 Q N 0.257 120.002 119.800 -0.092 0.000 1.975 274 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 274 Q C 2.050 178.022 176.000 -0.046 0.000 0.990 274 Q CA 2.818 58.612 55.803 -0.015 0.000 0.845 274 Q CB -0.928 27.884 28.738 0.124 0.000 0.913 274 Q HN 0.621 nan 8.270 nan 0.000 0.420 275 V N -0.254 119.654 119.914 -0.010 0.000 2.688 275 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 275 V C 1.991 178.096 176.094 0.017 0.000 1.084 275 V CA 1.927 64.233 62.300 0.010 0.000 1.103 275 V CB -0.384 31.442 31.823 0.006 0.000 0.688 275 V HN 0.498 nan 8.190 nan 0.000 0.480 276 L N -0.338 120.865 121.223 -0.032 0.000 2.162 276 L HA 0.155 4.495 4.340 -0.000 0.000 0.205 276 L C 2.729 179.593 176.870 -0.010 0.000 1.086 276 L CA 1.293 56.136 54.840 0.003 0.000 0.778 276 L CB -0.522 41.532 42.059 -0.007 0.000 0.928 276 L HN 0.440 nan 8.230 nan 0.000 0.446 277 A N -0.246 122.475 122.820 -0.165 0.000 1.898 277 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 277 A C 2.041 179.589 177.584 -0.059 0.000 1.181 277 A CA 1.502 53.423 52.037 -0.194 0.000 0.620 277 A CB -0.380 18.358 19.000 -0.435 0.000 0.819 277 A HN 0.474 nan 8.150 nan 0.000 0.442 278 E N -1.380 118.816 120.200 -0.006 0.000 2.204 278 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 278 E C 1.713 178.325 176.600 0.019 0.000 0.989 278 E CA 1.141 57.554 56.400 0.022 0.000 0.824 278 E CB -0.239 29.489 29.700 0.047 0.000 0.756 278 E HN 0.775 nan 8.360 nan 0.000 0.477 279 F N 1.170 121.072 119.950 -0.079 0.000 2.206 279 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 279 F C 1.875 177.608 175.800 -0.113 0.000 1.090 279 F CA 0.577 58.531 58.000 -0.077 0.000 1.323 279 F CB 0.095 39.055 39.000 -0.066 0.000 1.028 279 F HN -0.067 nan 8.300 nan 0.000 0.492 280 L N 0.898 122.022 121.223 -0.165 0.000 2.141 280 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 280 L C 2.517 179.186 176.870 -0.335 0.000 1.094 280 L CA 1.650 56.279 54.840 -0.352 0.000 0.763 280 L CB -1.866 39.968 42.059 -0.375 0.000 0.908 280 L HN 0.290 nan 8.230 nan 0.000 0.437 281 A N -0.759 121.932 122.820 -0.215 0.000 2.239 281 A HA -0.098 4.222 4.320 -0.000 0.000 0.209 281 A C 1.932 179.420 177.584 -0.160 0.000 1.171 281 A CA 0.660 52.609 52.037 -0.147 0.000 0.768 281 A CB -0.450 18.509 19.000 -0.069 0.000 0.790 281 A HN 0.495 nan 8.150 nan 0.000 0.478 282 R N -0.587 119.767 120.500 -0.244 0.000 2.476 282 R HA 0.144 4.484 4.340 -0.000 0.000 0.276 282 R C -0.583 175.574 176.300 -0.239 0.000 0.941 282 R CA -0.192 55.781 56.100 -0.212 0.000 1.088 282 R CB 0.320 30.498 30.300 -0.203 0.000 1.216 282 R HN 0.396 nan 8.270 nan 0.000 0.533 283 Q N 2.110 121.735 119.800 -0.291 0.000 2.257 283 Q HA 0.205 4.545 4.340 -0.000 0.000 0.255 283 Q C -1.897 174.014 176.000 -0.148 0.000 0.920 283 Q CA -2.180 53.478 55.803 -0.242 0.000 0.927 283 Q CB 1.637 30.190 28.738 -0.308 0.000 1.229 283 Q HN -0.062 nan 8.270 nan 0.000 0.433 284 P HA -0.090 nan 4.420 nan 0.000 0.242 284 P C 0.360 177.631 177.300 -0.049 0.000 1.197 284 P CA 0.854 63.915 63.100 -0.065 0.000 0.765 284 P CB 0.619 32.291 31.700 -0.047 0.000 0.936 285 Q N -0.490 119.278 119.800 -0.054 0.000 2.250 285 Q HA 0.050 4.390 4.340 -0.000 0.000 0.200 285 Q C 0.663 176.648 176.000 -0.025 0.000 0.941 285 Q CA 0.577 56.364 55.803 -0.027 0.000 0.872 285 Q CB -0.154 28.579 28.738 -0.008 0.000 0.965 285 Q HN 0.086 nan 8.270 nan 0.000 0.480 286 V N 2.892 122.771 119.914 -0.058 0.000 2.389 286 V HA 0.028 4.148 4.120 -0.000 0.000 0.264 286 V C 0.717 176.791 176.094 -0.033 0.000 1.049 286 V CA -0.012 62.267 62.300 -0.034 0.000 0.932 286 V CB 0.760 32.494 31.823 -0.149 0.000 1.011 286 V HN 0.387 nan 8.190 nan 0.000 0.475 287 E N 4.381 124.579 120.200 -0.004 0.000 2.472 287 E HA 0.366 4.716 4.350 -0.000 0.000 0.196 287 E C -0.052 176.540 176.600 -0.014 0.000 1.033 287 E CA -0.188 56.204 56.400 -0.012 0.000 0.886 287 E CB 0.775 30.473 29.700 -0.004 0.000 0.944 287 E HN 0.445 nan 8.360 nan 0.000 0.492 288 L N 0.622 121.832 121.223 -0.021 0.000 2.643 288 L HA 0.437 4.777 4.340 -0.000 0.000 0.257 288 L C -2.104 174.684 176.870 -0.136 0.000 0.922 288 L CA -0.555 54.243 54.840 -0.069 0.000 0.909 288 L CB 1.989 44.008 42.059 -0.066 0.000 1.424 288 L HN 0.064 nan 8.230 nan 0.000 0.422 289 I N 3.524 124.004 120.570 -0.150 0.000 2.689 289 I HA 0.481 4.651 4.170 -0.000 0.000 0.299 289 I C -0.876 175.188 176.117 -0.088 0.000 1.059 289 I CA -0.570 60.672 61.300 -0.096 0.000 1.055 289 I CB 2.016 40.037 38.000 0.036 0.000 1.243 289 I HN 0.480 nan 8.210 nan 0.000 0.425 290 H N 5.520 124.784 119.070 0.322 0.000 2.530 290 H HA 0.325 4.881 4.556 -0.000 0.000 0.246 290 H C -1.665 173.864 175.328 0.335 0.000 1.346 290 H CA -0.449 55.843 56.048 0.406 0.000 1.424 290 H CB 0.488 30.463 29.762 0.355 0.000 1.445 290 H HN 0.452 nan 8.280 nan 0.000 0.511 291 Y N 2.762 123.142 120.300 0.134 0.000 2.354 291 Y HA 0.287 4.837 4.550 -0.000 0.000 0.330 291 Y C -2.245 173.333 175.900 -0.536 0.000 1.011 291 Y CA -2.729 55.280 58.100 -0.152 0.000 1.099 291 Y CB 2.071 40.530 38.460 -0.002 0.000 1.179 291 Y HN 0.096 nan 8.280 nan 0.000 0.442 292 P HA -0.076 nan 4.420 nan 0.000 0.223 292 P C 1.291 178.214 177.300 -0.628 0.000 1.144 292 P CA 1.970 64.299 63.100 -1.284 0.000 0.783 292 P CB 0.295 31.407 31.700 -0.980 0.000 0.771 293 G N -0.813 107.527 108.800 -0.767 0.000 2.448 293 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.218 293 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.218 293 G C 0.508 175.598 174.900 0.315 0.000 1.135 293 G CA 0.028 45.117 45.100 -0.019 0.000 0.784 293 G HN 0.204 nan 8.290 nan 0.000 0.543 294 L N 1.004 122.417 121.223 0.317 0.000 2.380 294 L HA 0.320 4.660 4.340 -0.000 0.000 0.273 294 L C 1.759 178.754 176.870 0.210 0.000 1.138 294 L CA -0.403 54.590 54.840 0.255 0.000 0.832 294 L CB 1.445 43.647 42.059 0.239 0.000 1.124 294 L HN 0.148 nan 8.230 nan 0.000 0.454 295 A N 1.836 124.584 122.820 -0.119 0.000 2.168 295 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 295 A C 2.006 179.441 177.584 -0.248 0.000 1.152 295 A CA 1.262 52.898 52.037 -0.668 0.000 0.716 295 A CB -0.333 18.292 19.000 -0.625 0.000 0.794 295 A HN 0.849 nan 8.150 nan 0.000 0.465 296 S N -1.303 114.391 115.700 -0.011 0.000 2.562 296 S HA 0.123 4.593 4.470 -0.000 0.000 0.221 296 S C 0.369 175.066 174.600 0.161 0.000 0.975 296 S CA -0.426 57.803 58.200 0.048 0.000 0.918 296 S CB -0.610 62.622 63.200 0.053 0.000 0.772 296 S HN 0.362 nan 8.310 nan 0.000 0.531 297 F N 4.452 124.465 119.950 0.104 0.000 2.571 297 F HA 0.286 4.813 4.527 -0.000 0.000 0.384 297 F C -1.532 174.352 175.800 0.139 0.000 1.058 297 F CA -2.469 55.627 58.000 0.159 0.000 1.200 297 F CB 0.338 39.465 39.000 0.212 0.000 1.077 297 F HN -0.029 nan 8.300 nan 0.000 0.558 298 P HA -0.265 nan 4.420 nan 0.000 0.218 298 P C 0.200 177.358 177.300 -0.237 0.000 1.165 298 P CA 2.142 65.075 63.100 -0.278 0.000 0.922 298 P CB 0.045 31.552 31.700 -0.321 0.000 0.794 299 Q N -2.634 116.894 119.800 -0.454 0.000 2.296 299 Q HA 0.049 4.389 4.340 -0.000 0.000 0.273 299 Q C 0.977 177.069 176.000 0.154 0.000 0.900 299 Q CA -0.344 55.372 55.803 -0.144 0.000 0.993 299 Q CB -0.459 28.150 28.738 -0.216 0.000 1.132 299 Q HN 0.292 nan 8.270 nan 0.000 0.439 300 Y N 0.993 121.384 120.300 0.152 0.000 2.040 300 Y HA -0.364 4.186 4.550 -0.000 0.000 0.275 300 Y C 2.199 178.153 175.900 0.090 0.000 1.171 300 Y CA 2.400 60.624 58.100 0.206 0.000 1.123 300 Y CB -0.073 38.474 38.460 0.145 0.000 0.963 300 Y HN 0.146 nan 8.280 nan 0.000 0.493 301 T N 0.729 115.401 114.554 0.198 0.000 2.788 301 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 301 T C 1.757 176.449 174.700 -0.013 0.000 1.044 301 T CA 1.451 63.597 62.100 0.077 0.000 1.139 301 T CB -0.603 68.320 68.868 0.091 0.000 0.867 301 T HN 0.290 nan 8.240 nan 0.000 0.454 302 L N 1.311 122.529 121.223 -0.007 0.000 2.072 302 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 302 L C 2.566 179.405 176.870 -0.052 0.000 1.079 302 L CA 1.687 56.506 54.840 -0.034 0.000 0.752 302 L CB -1.108 40.923 42.059 -0.048 0.000 0.906 302 L HN 0.194 nan 8.230 nan 0.000 0.436 303 A N -0.064 122.730 122.820 -0.043 0.000 1.865 303 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 303 A C 2.088 179.572 177.584 -0.166 0.000 1.191 303 A CA 1.612 53.600 52.037 -0.082 0.000 0.623 303 A CB -0.551 18.412 19.000 -0.063 0.000 0.826 303 A HN 0.480 nan 8.150 nan 0.000 0.444 304 R N -0.140 120.213 120.500 -0.245 0.000 2.339 304 R HA -0.032 4.308 4.340 -0.000 0.000 0.199 304 R C 1.646 177.861 176.300 -0.142 0.000 1.018 304 R CA 1.101 57.055 56.100 -0.243 0.000 1.036 304 R CB -0.640 29.461 30.300 -0.332 0.000 0.899 304 R HN 0.770 nan 8.270 nan 0.000 0.473 305 Q N 0.286 120.024 119.800 -0.104 0.000 2.297 305 Q HA 0.032 4.372 4.340 -0.000 0.000 0.203 305 Q C 1.585 177.545 176.000 -0.067 0.000 0.931 305 Q CA 0.693 56.454 55.803 -0.070 0.000 0.885 305 Q CB 0.539 29.248 28.738 -0.048 0.000 0.991 305 Q HN 0.396 nan 8.270 nan 0.000 0.498 306 Q N -1.067 118.690 119.800 -0.072 0.000 2.390 306 Q HA 0.189 4.529 4.340 -0.000 0.000 0.216 306 Q C 0.089 176.039 176.000 -0.084 0.000 0.916 306 Q CA 0.245 56.012 55.803 -0.060 0.000 0.911 306 Q CB 0.634 29.349 28.738 -0.037 0.000 1.035 306 Q HN 0.269 nan 8.270 nan 0.000 0.541 307 M N 0.198 119.732 119.600 -0.110 0.000 2.318 307 M HA 0.169 4.648 4.480 -0.000 0.000 0.347 307 M C 0.879 177.075 176.300 -0.173 0.000 1.175 307 M CA -0.146 55.071 55.300 -0.139 0.000 1.075 307 M CB 1.775 34.287 32.600 -0.147 0.000 1.614 307 M HN -0.093 nan 8.290 nan 0.000 0.456 308 S N 0.875 116.448 115.700 -0.212 0.000 2.377 308 S HA 0.035 4.505 4.470 -0.000 0.000 0.223 308 S C 0.195 174.665 174.600 -0.217 0.000 1.030 308 S CA 1.035 59.086 58.200 -0.248 0.000 0.970 308 S CB 0.263 63.230 63.200 -0.389 0.000 0.830 308 S HN 0.691 nan 8.310 nan 0.000 0.473 309 Q N -0.737 118.938 119.800 -0.208 0.000 2.456 309 Q HA 0.320 4.660 4.340 -0.000 0.000 0.284 309 Q C -2.613 173.286 176.000 -0.170 0.000 1.061 309 Q CA -2.108 53.602 55.803 -0.156 0.000 0.799 309 Q CB 1.403 30.073 28.738 -0.114 0.000 1.445 309 Q HN -0.084 nan 8.270 nan 0.000 0.411 310 P HA -0.048 nan 4.420 nan 0.000 0.242 310 P C 0.203 177.365 177.300 -0.231 0.000 1.198 310 P CA 1.258 64.158 63.100 -0.334 0.000 0.756 310 P CB -0.185 31.176 31.700 -0.564 0.000 0.911 311 G N -0.698 108.055 108.800 -0.078 0.000 2.814 311 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.677 311 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.677 311 G C 0.465 175.459 174.900 0.157 0.000 1.429 311 G CA -0.603 44.487 45.100 -0.017 0.000 0.868 311 G HN 0.321 nan 8.290 nan 0.000 0.553 312 G N -0.958 107.918 108.800 0.127 0.000 3.820 312 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 312 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 312 G C 0.072 175.138 174.900 0.277 0.000 1.152 312 G CA 0.478 45.723 45.100 0.243 0.000 0.921 312 G HN 0.645 nan 8.290 nan 0.000 0.544 313 M N 1.337 121.117 119.600 0.301 0.000 2.311 313 M HA 0.700 5.180 4.480 -0.000 0.000 0.325 313 M C -0.816 175.708 176.300 0.373 0.000 1.061 313 M CA -1.253 54.205 55.300 0.262 0.000 0.957 313 M CB 2.137 34.846 32.600 0.181 0.000 1.646 313 M HN 0.177 nan 8.290 nan 0.000 0.434 314 I N 1.949 122.704 120.570 0.308 0.000 2.894 314 I HA 0.995 5.165 4.170 -0.000 0.000 0.302 314 I C -1.979 174.332 176.117 0.323 0.000 1.188 314 I CA -0.439 61.064 61.300 0.338 0.000 1.014 314 I CB 2.114 40.209 38.000 0.158 0.000 1.242 314 I HN 0.779 nan 8.210 nan 0.000 0.430 315 A N 4.977 128.018 122.820 0.369 0.000 2.572 315 A HA 0.912 5.232 4.320 -0.000 0.000 0.295 315 A C -1.490 176.294 177.584 0.334 0.000 1.072 315 A CA -0.438 51.781 52.037 0.304 0.000 0.691 315 A CB 1.391 20.576 19.000 0.310 0.000 1.291 315 A HN 1.046 nan 8.150 nan 0.000 0.404 316 F N -0.965 118.986 119.950 0.002 0.000 2.686 316 F HA 0.718 5.245 4.527 -0.000 0.000 0.311 316 F C -0.723 175.014 175.800 -0.104 0.000 1.128 316 F CA -0.979 56.945 58.000 -0.126 0.000 0.946 316 F CB 1.325 40.234 39.000 -0.151 0.000 1.336 316 F HN 0.428 nan 8.300 nan 0.000 0.457 317 E N 2.558 122.757 120.200 -0.003 0.000 2.055 317 E HA 0.289 4.639 4.350 -0.000 0.000 0.274 317 E C -1.175 175.428 176.600 0.005 0.000 0.949 317 E CA -0.808 55.568 56.400 -0.039 0.000 0.775 317 E CB 2.190 31.895 29.700 0.008 0.000 1.097 317 E HN 0.512 nan 8.360 nan 0.000 0.404 318 L N 3.496 124.672 121.223 -0.078 0.000 2.418 318 L HA 0.027 4.367 4.340 -0.000 0.000 0.274 318 L C 0.591 177.448 176.870 -0.022 0.000 1.135 318 L CA 0.309 55.126 54.840 -0.039 0.000 0.870 318 L CB 0.221 42.188 42.059 -0.153 0.000 1.154 318 L HN 0.363 nan 8.230 nan 0.000 0.462 319 K N 3.567 123.966 120.400 -0.002 0.000 2.383 319 K HA 0.458 4.778 4.320 -0.000 0.000 0.286 319 K C 0.739 177.339 176.600 -0.001 0.000 1.051 319 K CA 0.760 57.047 56.287 -0.001 0.000 0.974 319 K CB 0.152 32.650 32.500 -0.002 0.000 0.968 319 K HN 0.790 nan 8.250 nan 0.000 0.475 320 G N 2.364 111.166 108.800 0.003 0.000 2.902 320 G HA2 0.110 4.070 3.960 -0.000 0.000 0.215 320 G HA3 0.110 4.070 3.960 -0.000 0.000 0.215 320 G C 0.516 175.424 174.900 0.014 0.000 0.976 320 G CA -0.221 44.884 45.100 0.008 0.000 0.794 320 G HN 1.347 nan 8.290 nan 0.000 0.557 321 G N -0.222 108.587 108.800 0.015 0.000 2.642 321 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.231 321 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.231 321 G C 0.974 175.911 174.900 0.062 0.000 1.338 321 G CA 0.217 45.339 45.100 0.036 0.000 0.883 321 G HN 1.244 nan 8.290 nan 0.000 0.570 322 I N 1.104 121.737 120.570 0.105 0.000 2.394 322 I HA 0.108 4.278 4.170 -0.000 0.000 0.251 322 I C 2.593 178.801 176.117 0.152 0.000 1.136 322 I CA 2.541 63.962 61.300 0.202 0.000 1.425 322 I CB -0.570 37.521 38.000 0.152 0.000 1.079 322 I HN 0.786 nan 8.210 nan 0.000 0.425 323 G N 0.228 109.077 108.800 0.082 0.000 2.421 323 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 323 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 323 G C 1.738 176.660 174.900 0.036 0.000 1.171 323 G CA 0.680 45.816 45.100 0.060 0.000 0.775 323 G HN 0.540 nan 8.290 nan 0.000 0.543 324 A N 0.823 123.653 122.820 0.016 0.000 1.933 324 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 324 A C 2.684 180.244 177.584 -0.041 0.000 1.175 324 A CA 2.040 54.081 52.037 0.007 0.000 0.628 324 A CB -0.985 18.015 19.000 0.000 0.000 0.814 324 A HN 0.519 nan 8.150 nan 0.000 0.444 325 G N -0.475 108.207 108.800 -0.196 0.000 2.418 325 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 325 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 325 G C 1.759 176.466 174.900 -0.321 0.000 1.158 325 G CA 0.806 45.538 45.100 -0.613 0.000 0.771 325 G HN 0.547 nan 8.290 nan 0.000 0.545 326 R N 0.121 120.583 120.500 -0.064 0.000 2.070 326 R HA -0.018 4.322 4.340 -0.000 0.000 0.233 326 R C 2.789 179.121 176.300 0.054 0.000 1.137 326 R CA 1.212 57.356 56.100 0.073 0.000 0.945 326 R CB -0.389 29.971 30.300 0.101 0.000 0.845 326 R HN 0.291 nan 8.270 nan 0.000 0.430 327 R N -0.112 120.418 120.500 0.050 0.000 2.091 327 R HA -0.151 4.189 4.340 -0.000 0.000 0.238 327 R C 2.221 178.559 176.300 0.064 0.000 1.136 327 R CA 1.617 57.748 56.100 0.052 0.000 0.959 327 R CB -0.495 29.838 30.300 0.055 0.000 0.856 327 R HN 0.192 nan 8.270 nan 0.000 0.437 328 F N 1.251 121.168 119.950 -0.055 0.000 2.134 328 F HA -0.195 4.332 4.527 -0.000 0.000 0.299 328 F C 2.133 177.912 175.800 -0.035 0.000 1.097 328 F CA 1.465 59.440 58.000 -0.042 0.000 1.264 328 F CB 0.058 39.021 39.000 -0.061 0.000 1.001 328 F HN -0.098 nan 8.300 nan 0.000 0.479 329 M N -0.255 119.393 119.600 0.080 0.000 2.288 329 M HA -0.085 4.395 4.480 -0.000 0.000 0.266 329 M C 1.532 177.811 176.300 -0.034 0.000 1.072 329 M CA 0.916 56.225 55.300 0.017 0.000 1.132 329 M CB -1.237 31.438 32.600 0.124 0.000 1.386 329 M HN 0.146 nan 8.290 nan 0.000 0.432 330 N N 1.129 119.821 118.700 -0.013 0.000 2.396 330 N HA 0.017 4.757 4.740 -0.000 0.000 0.180 330 N C 1.603 177.088 175.510 -0.042 0.000 1.028 330 N CA 1.218 54.262 53.050 -0.010 0.000 0.893 330 N CB -0.113 38.380 38.487 0.011 0.000 0.967 330 N HN 0.341 nan 8.380 nan 0.000 0.440 331 A N 0.239 123.006 122.820 -0.089 0.000 2.132 331 A HA 0.164 4.484 4.320 -0.000 0.000 0.213 331 A C 0.796 178.301 177.584 -0.132 0.000 1.154 331 A CA -0.121 51.854 52.037 -0.103 0.000 0.753 331 A CB -0.191 18.741 19.000 -0.113 0.000 0.826 331 A HN 0.154 nan 8.150 nan 0.000 0.469 332 L N 0.732 121.844 121.223 -0.185 0.000 2.559 332 L HA -0.017 4.323 4.340 -0.000 0.000 0.274 332 L C 1.349 178.199 176.870 -0.032 0.000 1.205 332 L CA -0.180 54.577 54.840 -0.138 0.000 0.907 332 L CB 0.486 42.463 42.059 -0.137 0.000 1.153 332 L HN 0.426 nan 8.230 nan 0.000 0.490 333 Q N 2.362 122.159 119.800 -0.005 0.000 2.423 333 Q HA 0.114 4.454 4.340 -0.000 0.000 0.231 333 Q C 1.618 177.627 176.000 0.014 0.000 0.894 333 Q CA 0.516 56.320 55.803 0.003 0.000 0.938 333 Q CB 0.708 29.440 28.738 -0.010 0.000 1.079 333 Q HN 0.740 nan 8.270 nan 0.000 0.552 334 L N -0.666 120.575 121.223 0.030 0.000 2.286 334 L HA 0.217 4.557 4.340 -0.000 0.000 0.203 334 L C 0.069 176.925 176.870 -0.024 0.000 1.068 334 L CA 0.163 54.990 54.840 -0.022 0.000 0.811 334 L CB 0.303 42.320 42.059 -0.069 0.000 0.989 334 L HN 0.017 nan 8.230 nan 0.000 0.467 335 F N 1.090 121.024 119.950 -0.027 0.000 2.541 335 F HA 0.010 4.537 4.527 -0.000 0.000 0.378 335 F C 0.937 176.735 175.800 -0.004 0.000 1.068 335 F CA 0.331 58.329 58.000 -0.003 0.000 1.199 335 F CB 0.675 39.681 39.000 0.010 0.000 1.091 335 F HN -0.088 nan 8.300 nan 0.000 0.555 336 S N 4.348 120.147 115.700 0.164 0.000 2.562 336 S HA 0.396 4.866 4.470 -0.000 0.000 0.275 336 S C 0.122 174.800 174.600 0.131 0.000 1.281 336 S CA -0.774 57.490 58.200 0.107 0.000 1.045 336 S CB 0.822 64.055 63.200 0.056 0.000 0.962 336 S HN 0.451 nan 8.310 nan 0.000 0.503 337 R N 1.881 122.436 120.500 0.092 0.000 2.248 337 R HA 0.594 4.934 4.340 -0.000 0.000 0.337 337 R C -0.130 176.212 176.300 0.071 0.000 1.106 337 R CA 0.020 56.172 56.100 0.087 0.000 0.959 337 R CB 0.331 30.671 30.300 0.067 0.000 1.075 337 R HN 0.709 nan 8.270 nan 0.000 0.480 338 A N 1.809 124.675 122.820 0.077 0.000 2.540 338 A HA 0.489 4.809 4.320 -0.000 0.000 0.291 338 A C -1.264 176.356 177.584 0.061 0.000 1.083 338 A CA -0.810 51.262 52.037 0.058 0.000 0.650 338 A CB 0.942 19.971 19.000 0.048 0.000 1.292 338 A HN 0.380 nan 8.150 nan 0.000 0.435 339 V N -1.570 118.375 119.914 0.051 0.000 2.483 339 V HA 0.954 5.074 4.120 -0.000 0.000 0.295 339 V C -0.019 176.106 176.094 0.051 0.000 1.035 339 V CA 0.415 62.751 62.300 0.059 0.000 0.896 339 V CB 0.502 32.362 31.823 0.061 0.000 0.986 339 V HN 2.526 nan 8.190 nan 0.000 0.447 340 S N 2.879 118.606 115.700 0.044 0.000 2.372 340 S HA 0.316 4.786 4.470 -0.000 0.000 0.306 340 S C -1.367 173.192 174.600 -0.068 0.000 0.804 340 S CA 0.122 58.318 58.200 -0.007 0.000 1.383 340 S CB -0.610 62.581 63.200 -0.015 0.000 1.698 340 S HN 2.494 nan 8.310 nan 0.000 0.422 341 L N -1.456 119.661 121.223 -0.176 0.000 2.963 341 L HA 0.874 5.214 4.340 -0.000 0.000 0.273 341 L C 0.990 177.557 176.870 -0.506 0.000 1.078 341 L CA -0.082 54.569 54.840 -0.314 0.000 0.970 341 L CB 0.445 42.245 42.059 -0.431 0.000 1.564 341 L HN 2.123 nan 8.230 nan 0.000 0.381 342 G N -0.746 107.532 108.800 -0.871 0.000 2.155 342 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.257 342 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.257 342 G C -0.207 174.489 174.900 -0.339 0.000 0.983 342 G CA 0.546 44.981 45.100 -1.108 0.000 0.676 342 G HN 0.770 nan 8.290 nan 0.000 0.528 343 D N -0.739 119.561 120.400 -0.166 0.000 2.340 343 D HA 0.647 5.287 4.640 -0.000 0.000 0.251 343 D C 1.523 177.844 176.300 0.035 0.000 1.080 343 D CA 0.236 54.201 54.000 -0.058 0.000 0.971 343 D CB 1.160 41.929 40.800 -0.052 0.000 1.137 343 D HN 0.241 nan 8.370 nan 0.000 0.475 344 A N 1.469 124.250 122.820 -0.065 0.000 1.933 344 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 344 A C 0.751 178.287 177.584 -0.081 0.000 1.175 344 A CA 1.055 53.030 52.037 -0.103 0.000 0.628 344 A CB -0.366 18.542 19.000 -0.152 0.000 0.814 344 A HN 0.585 nan 8.150 nan 0.000 0.444 345 E N 0.805 120.966 120.200 -0.065 0.000 2.343 345 E HA 0.364 4.714 4.350 -0.000 0.000 0.269 345 E C -0.782 175.760 176.600 -0.097 0.000 1.047 345 E CA -0.404 55.943 56.400 -0.089 0.000 0.874 345 E CB 0.567 30.229 29.700 -0.063 0.000 1.033 345 E HN 0.081 nan 8.360 nan 0.000 0.409 346 S N 1.671 117.244 115.700 -0.211 0.000 2.528 346 S HA 0.267 4.737 4.470 -0.000 0.000 0.277 346 S C -0.246 174.322 174.600 -0.053 0.000 1.297 346 S CA -0.569 57.451 58.200 -0.299 0.000 1.052 346 S CB 0.155 62.721 63.200 -1.057 0.000 0.917 346 S HN 0.256 nan 8.310 nan 0.000 0.492 347 L N 2.339 123.667 121.223 0.174 0.000 2.341 347 L HA 0.904 5.244 4.340 -0.000 0.000 0.267 347 L C 0.046 177.162 176.870 0.410 0.000 1.009 347 L CA -0.520 54.467 54.840 0.245 0.000 0.819 347 L CB 1.491 43.617 42.059 0.113 0.000 1.323 347 L HN 0.765 nan 8.230 nan 0.000 0.425 348 A N 2.090 125.091 122.820 0.301 0.000 2.572 348 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 348 A C -1.551 176.124 177.584 0.152 0.000 1.072 348 A CA -0.437 51.725 52.037 0.210 0.000 0.691 348 A CB 2.075 21.156 19.000 0.134 0.000 1.291 348 A HN 0.708 nan 8.150 nan 0.000 0.404 349 Q N 0.957 120.833 119.800 0.128 0.000 2.386 349 Q HA 0.461 4.801 4.340 -0.000 0.000 0.274 349 Q C -1.886 174.199 176.000 0.142 0.000 1.011 349 Q CA -0.674 55.203 55.803 0.123 0.000 0.867 349 Q CB 1.471 30.268 28.738 0.098 0.000 1.409 349 Q HN 0.888 nan 8.270 nan 0.000 0.395 350 H N 4.161 123.245 119.070 0.023 0.000 2.736 350 H HA 0.243 4.799 4.556 -0.000 0.000 0.271 350 H C -1.973 173.364 175.328 0.015 0.000 1.184 350 H CA -2.461 53.587 56.048 -0.001 0.000 1.378 350 H CB 1.620 31.390 29.762 0.014 0.000 1.428 350 H HN 0.567 nan 8.280 nan 0.000 0.500 351 P HA -0.168 nan 4.420 nan 0.000 0.216 351 P C 1.321 178.531 177.300 -0.149 0.000 1.150 351 P CA 1.341 64.409 63.100 -0.054 0.000 0.837 351 P CB 0.214 31.969 31.700 0.091 0.000 0.786 352 A N 0.485 123.059 122.820 -0.410 0.000 2.019 352 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 352 A C 2.189 179.582 177.584 -0.319 0.000 1.164 352 A CA 2.136 53.957 52.037 -0.361 0.000 0.644 352 A CB -1.092 17.674 19.000 -0.391 0.000 0.805 352 A HN 0.428 nan 8.150 nan 0.000 0.449 353 S N -3.208 112.234 115.700 -0.431 0.000 2.603 353 S HA 0.440 4.910 4.470 -0.000 0.000 0.232 353 S C 1.159 175.725 174.600 -0.058 0.000 1.016 353 S CA 0.200 58.329 58.200 -0.118 0.000 0.976 353 S CB 0.021 63.287 63.200 0.110 0.000 0.921 353 S HN 0.400 nan 8.310 nan 0.000 0.516 354 M N 1.628 121.168 119.600 -0.101 0.000 2.799 354 M HA 0.166 4.646 4.480 -0.000 0.000 0.147 354 M C 2.249 178.461 176.300 -0.146 0.000 1.552 354 M CA 1.190 56.447 55.300 -0.072 0.000 1.501 354 M CB -0.259 32.323 32.600 -0.030 0.000 0.757 354 M HN 0.325 nan 8.290 nan 0.000 0.515 355 T N -1.955 112.476 114.554 -0.205 0.000 3.025 355 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 355 T C 0.623 174.896 174.700 -0.711 0.000 1.126 355 T CA 1.539 63.400 62.100 -0.398 0.000 1.105 355 T CB -0.609 67.997 68.868 -0.438 0.000 0.884 355 T HN 0.512 nan 8.240 nan 0.000 0.522 356 H N -0.766 118.108 119.070 -0.327 0.000 2.885 356 H HA 0.479 5.035 4.556 -0.000 0.000 0.254 356 H C 1.760 176.879 175.328 -0.349 0.000 1.185 356 H CA 0.135 55.856 56.048 -0.545 0.000 1.029 356 H CB 0.580 30.043 29.762 -0.499 0.000 1.743 356 H HN 0.281 nan 8.280 nan 0.000 0.632 357 S N 0.166 115.785 115.700 -0.135 0.000 2.500 357 S HA -0.143 4.327 4.470 -0.000 0.000 0.239 357 S C 1.781 176.386 174.600 0.008 0.000 0.989 357 S CA 1.488 59.657 58.200 -0.051 0.000 0.951 357 S CB -0.007 63.170 63.200 -0.038 0.000 0.759 357 S HN 0.516 nan 8.310 nan 0.000 0.523 358 S N 0.268 115.977 115.700 0.014 0.000 2.388 358 S HA 0.128 4.598 4.470 -0.000 0.000 0.223 358 S C 0.664 175.450 174.600 0.309 0.000 1.034 358 S CA 0.015 58.306 58.200 0.151 0.000 0.963 358 S CB -0.460 62.858 63.200 0.196 0.000 0.827 358 S HN 0.520 nan 8.310 nan 0.000 0.481 359 Y N 3.611 123.958 120.300 0.079 0.000 2.153 359 Y HA 0.335 4.885 4.550 -0.000 0.000 0.383 359 Y C 1.547 177.473 175.900 0.043 0.000 1.281 359 Y CA -0.891 57.257 58.100 0.080 0.000 1.804 359 Y CB -0.794 37.749 38.460 0.138 0.000 1.546 359 Y HN 0.250 nan 8.280 nan 0.000 0.694 360 T N -2.926 111.753 114.554 0.209 0.000 2.912 360 T HA 0.368 4.718 4.350 -0.000 0.000 0.288 360 T C -2.255 172.492 174.700 0.079 0.000 1.030 360 T CA -2.296 59.863 62.100 0.099 0.000 1.020 360 T CB 2.097 70.990 68.868 0.041 0.000 1.056 360 T HN 0.113 nan 8.240 nan 0.000 0.480 361 P HA -0.110 nan 4.420 nan 0.000 0.217 361 P C 1.031 178.341 177.300 0.016 0.000 1.148 361 P CA 1.132 64.251 63.100 0.032 0.000 0.834 361 P CB 0.109 31.823 31.700 0.024 0.000 0.783 362 E N -0.421 119.782 120.200 0.006 0.000 2.072 362 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 362 E C 1.935 178.509 176.600 -0.044 0.000 0.982 362 E CA 1.159 57.548 56.400 -0.018 0.000 0.803 362 E CB -0.525 29.159 29.700 -0.026 0.000 0.755 362 E HN 0.449 nan 8.360 nan 0.000 0.453 363 E N 0.016 120.184 120.200 -0.053 0.000 2.102 363 E HA 0.033 4.383 4.350 -0.000 0.000 0.190 363 E C 2.158 178.709 176.600 -0.082 0.000 0.971 363 E CA 0.191 56.494 56.400 -0.161 0.000 0.821 363 E CB -0.022 29.572 29.700 -0.178 0.000 0.777 363 E HN 0.044 nan 8.360 nan 0.000 0.460 364 R N 0.775 121.350 120.500 0.125 0.000 2.091 364 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 364 R C 2.306 178.626 176.300 0.033 0.000 1.136 364 R CA 1.278 57.474 56.100 0.160 0.000 0.959 364 R CB -0.229 30.121 30.300 0.084 0.000 0.856 364 R HN 0.116 nan 8.270 nan 0.000 0.437 365 A N -0.344 122.475 122.820 -0.001 0.000 2.015 365 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 365 A C 1.800 179.350 177.584 -0.056 0.000 1.163 365 A CA 1.634 53.656 52.037 -0.026 0.000 0.646 365 A CB -0.649 18.339 19.000 -0.021 0.000 0.806 365 A HN 0.552 nan 8.150 nan 0.000 0.448 366 H N -1.893 117.045 119.070 -0.219 0.000 2.353 366 H HA -0.134 4.422 4.556 -0.000 0.000 0.300 366 H C 1.180 176.331 175.328 -0.296 0.000 1.090 366 H CA 1.904 57.762 56.048 -0.316 0.000 1.327 366 H CB -0.287 29.166 29.762 -0.514 0.000 1.383 366 H HN 0.589 nan 8.280 nan 0.000 0.508 367 Y N -0.068 120.280 120.300 0.080 0.000 2.465 367 Y HA 0.157 4.707 4.550 -0.000 0.000 0.311 367 Y C 1.718 177.533 175.900 -0.142 0.000 1.204 367 Y CA -0.143 57.935 58.100 -0.037 0.000 1.272 367 Y CB 0.274 38.706 38.460 -0.046 0.000 1.083 367 Y HN 0.517 nan 8.280 nan 0.000 0.508 368 G N 1.279 110.058 108.800 -0.036 0.000 2.179 368 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 368 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 368 G C -0.045 174.823 174.900 -0.053 0.000 1.010 368 G CA 0.051 45.113 45.100 -0.062 0.000 0.736 368 G HN 0.445 nan 8.290 nan 0.000 0.513 369 I N 2.101 122.637 120.570 -0.057 0.000 2.269 369 I HA 0.319 4.489 4.170 -0.000 0.000 0.293 369 I C 1.206 177.289 176.117 -0.057 0.000 1.106 369 I CA -0.148 61.093 61.300 -0.099 0.000 1.248 369 I CB 1.076 38.929 38.000 -0.246 0.000 1.444 369 I HN 0.231 nan 8.210 nan 0.000 0.497 370 S N 3.917 119.602 115.700 -0.025 0.000 2.569 370 S HA -0.053 4.417 4.470 -0.000 0.000 0.274 370 S C 1.208 175.808 174.600 0.000 0.000 1.353 370 S CA 0.042 58.243 58.200 0.002 0.000 1.023 370 S CB 1.074 64.295 63.200 0.035 0.000 0.876 370 S HN 0.678 nan 8.310 nan 0.000 0.540 371 E N 2.244 122.457 120.200 0.022 0.000 2.076 371 E HA 0.156 4.506 4.350 -0.000 0.000 0.190 371 E C 1.503 178.188 176.600 0.141 0.000 0.979 371 E CA 1.258 57.684 56.400 0.044 0.000 0.807 371 E CB -0.435 29.291 29.700 0.043 0.000 0.761 371 E HN 0.784 nan 8.360 nan 0.000 0.454 372 G N 0.036 108.901 108.800 0.108 0.000 3.805 372 G HA2 0.208 4.168 3.960 -0.000 0.000 0.290 372 G HA3 0.208 4.168 3.960 -0.000 0.000 0.290 372 G C -0.548 174.351 174.900 -0.001 0.000 1.077 372 G CA -0.434 44.725 45.100 0.099 0.000 0.852 372 G HN 0.160 nan 8.290 nan 0.000 0.531 373 L N 1.821 123.075 121.223 0.052 0.000 2.265 373 L HA 0.699 5.038 4.340 -0.000 0.000 0.288 373 L C -0.021 176.828 176.870 -0.035 0.000 1.058 373 L CA -0.750 54.061 54.840 -0.049 0.000 0.809 373 L CB 1.534 43.607 42.059 0.023 0.000 1.179 373 L HN -0.034 nan 8.230 nan 0.000 0.429 374 V N 4.712 124.400 119.914 -0.375 0.000 2.715 374 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 374 V C -0.787 175.097 176.094 -0.351 0.000 1.054 374 V CA -0.719 61.377 62.300 -0.341 0.000 0.928 374 V CB 1.811 33.279 31.823 -0.593 0.000 1.007 374 V HN 0.992 nan 8.190 nan 0.000 0.437 375 R N 4.101 124.550 120.500 -0.085 0.000 2.621 375 R HA 0.810 5.150 4.340 -0.000 0.000 0.292 375 R C -1.812 174.546 176.300 0.098 0.000 0.969 375 R CA -0.759 55.363 56.100 0.036 0.000 0.887 375 R CB 1.859 32.220 30.300 0.102 0.000 1.180 375 R HN 0.909 nan 8.270 nan 0.000 0.450 376 L N 1.234 122.553 121.223 0.161 0.000 2.370 376 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 376 L C -0.305 176.714 176.870 0.248 0.000 1.002 376 L CA -0.946 54.022 54.840 0.214 0.000 0.818 376 L CB 2.070 44.228 42.059 0.166 0.000 1.325 376 L HN 0.497 nan 8.230 nan 0.000 0.418 377 S N 1.441 117.305 115.700 0.274 0.000 2.520 377 S HA 0.550 5.020 4.470 -0.000 0.000 0.324 377 S C -0.412 174.351 174.600 0.272 0.000 1.069 377 S CA -0.589 57.718 58.200 0.178 0.000 1.121 377 S CB 0.684 63.903 63.200 0.032 0.000 0.971 377 S HN 0.386 nan 8.310 nan 0.000 0.463 378 V N 5.933 126.022 119.914 0.292 0.000 2.439 378 V HA 0.417 4.537 4.120 -0.000 0.000 0.271 378 V C 1.509 177.747 176.094 0.241 0.000 1.040 378 V CA 0.081 62.533 62.300 0.253 0.000 1.002 378 V CB 0.155 32.113 31.823 0.226 0.000 1.000 378 V HN 0.919 nan 8.190 nan 0.000 0.477 379 G N 3.632 112.453 108.800 0.034 0.000 2.504 379 G HA2 0.435 4.395 3.960 -0.000 0.000 0.257 379 G HA3 0.435 4.395 3.960 -0.000 0.000 0.257 379 G C 0.387 175.160 174.900 -0.212 0.000 1.451 379 G CA -0.809 44.277 45.100 -0.024 0.000 1.059 379 G HN 0.659 nan 8.290 nan 0.000 0.550 380 L N -0.110 120.951 121.223 -0.269 0.000 2.653 380 L HA 0.281 4.621 4.340 -0.000 0.000 0.231 380 L C 0.535 177.300 176.870 -0.175 0.000 1.153 380 L CA -0.061 54.615 54.840 -0.272 0.000 0.933 380 L CB -0.216 41.675 42.059 -0.281 0.000 1.175 380 L HN 0.319 nan 8.230 nan 0.000 0.473 381 E N 0.062 120.161 120.200 -0.168 0.000 2.397 381 E HA 0.046 4.396 4.350 -0.000 0.000 0.254 381 E C -0.305 176.222 176.600 -0.121 0.000 1.231 381 E CA -0.257 56.057 56.400 -0.143 0.000 0.954 381 E CB 0.418 30.013 29.700 -0.174 0.000 1.024 381 E HN -0.037 nan 8.360 nan 0.000 0.481 382 D N 0.123 120.463 120.400 -0.100 0.000 2.401 382 D HA 0.017 4.657 4.640 -0.000 0.000 0.254 382 D C 0.607 176.855 176.300 -0.087 0.000 1.192 382 D CA 0.094 54.045 54.000 -0.082 0.000 0.885 382 D CB 0.467 41.225 40.800 -0.069 0.000 1.147 382 D HN 0.323 nan 8.370 nan 0.000 0.478 383 I N 2.242 122.765 120.570 -0.078 0.000 2.145 383 I HA -0.304 3.866 4.170 -0.000 0.000 0.244 383 I C 1.802 177.862 176.117 -0.095 0.000 1.075 383 I CA 1.191 62.443 61.300 -0.080 0.000 1.332 383 I CB -0.439 37.520 38.000 -0.069 0.000 1.033 383 I HN 0.351 nan 8.210 nan 0.000 0.410 384 D N 1.159 121.507 120.400 -0.086 0.000 2.149 384 D HA -0.207 4.432 4.640 -0.000 0.000 0.194 384 D C 1.871 178.117 176.300 -0.089 0.000 1.001 384 D CA 1.774 55.720 54.000 -0.089 0.000 0.849 384 D CB -0.434 40.327 40.800 -0.065 0.000 0.939 384 D HN 0.463 nan 8.370 nan 0.000 0.449 385 D N 0.000 120.353 120.400 -0.079 0.000 2.144 385 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 385 D C 2.435 178.694 176.300 -0.068 0.000 0.978 385 D CA 0.263 54.220 54.000 -0.072 0.000 0.833 385 D CB -0.186 40.568 40.800 -0.077 0.000 0.961 385 D HN 0.253 nan 8.370 nan 0.000 0.470 386 L N 0.268 121.445 121.223 -0.078 0.000 2.005 386 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 386 L C 2.622 179.492 176.870 0.001 0.000 1.072 386 L CA 0.689 55.518 54.840 -0.018 0.000 0.744 386 L CB -0.438 41.599 42.059 -0.037 0.000 0.895 386 L HN 0.019 nan 8.230 nan 0.000 0.433 387 L N -0.266 120.867 121.223 -0.150 0.000 2.042 387 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 387 L C 2.868 179.555 176.870 -0.304 0.000 1.076 387 L CA 1.272 55.875 54.840 -0.395 0.000 0.749 387 L CB -0.712 41.028 42.059 -0.532 0.000 0.893 387 L HN 0.258 nan 8.230 nan 0.000 0.432 388 A N -0.309 122.413 122.820 -0.163 0.000 1.902 388 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 388 A C 2.011 179.573 177.584 -0.036 0.000 1.181 388 A CA 2.083 54.067 52.037 -0.088 0.000 0.623 388 A CB -0.623 18.340 19.000 -0.061 0.000 0.818 388 A HN 0.427 nan 8.150 nan 0.000 0.443 389 D N -0.181 120.216 120.400 -0.004 0.000 2.087 389 D HA -0.155 4.485 4.640 -0.000 0.000 0.192 389 D C 2.063 178.374 176.300 0.018 0.000 0.993 389 D CA 2.322 56.343 54.000 0.037 0.000 0.828 389 D CB -0.358 40.521 40.800 0.132 0.000 0.968 389 D HN 0.406 nan 8.370 nan 0.000 0.448 390 V N -0.311 119.641 119.914 0.062 0.000 2.759 390 V HA -0.151 3.969 4.120 -0.000 0.000 0.256 390 V C 2.186 178.376 176.094 0.160 0.000 1.080 390 V CA 2.008 64.353 62.300 0.074 0.000 1.101 390 V CB -0.660 31.269 31.823 0.176 0.000 0.698 390 V HN 0.155 nan 8.190 nan 0.000 0.477 391 Q N 1.835 121.701 119.800 0.110 0.000 2.084 391 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 391 Q C 2.200 178.274 176.000 0.123 0.000 0.978 391 Q CA 2.643 58.561 55.803 0.192 0.000 0.844 391 Q CB -0.421 28.385 28.738 0.113 0.000 0.898 391 Q HN 0.921 nan 8.270 nan 0.000 0.426 392 Q N -0.703 119.127 119.800 0.049 0.000 2.137 392 Q HA 0.114 4.454 4.340 -0.000 0.000 0.198 392 Q C 2.008 178.008 176.000 -0.000 0.000 0.960 392 Q CA 1.401 57.217 55.803 0.022 0.000 0.847 392 Q CB -0.805 27.930 28.738 -0.004 0.000 0.915 392 Q HN 0.336 nan 8.270 nan 0.000 0.448 393 A N 1.431 124.208 122.820 -0.071 0.000 1.908 393 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 393 A C 2.186 179.806 177.584 0.060 0.000 1.181 393 A CA 1.457 53.370 52.037 -0.206 0.000 0.627 393 A CB -0.850 17.686 19.000 -0.773 0.000 0.818 393 A HN 0.407 nan 8.150 nan 0.000 0.445 394 L N -1.248 120.115 121.223 0.233 0.000 2.046 394 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 394 L C 2.469 179.433 176.870 0.157 0.000 1.077 394 L CA 1.467 56.486 54.840 0.299 0.000 0.747 394 L CB -0.376 41.829 42.059 0.243 0.000 0.896 394 L HN 0.170 nan 8.230 nan 0.000 0.432 395 K N 0.133 120.596 120.400 0.106 0.000 2.283 395 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 395 K C 1.928 178.562 176.600 0.056 0.000 1.048 395 K CA 1.210 57.538 56.287 0.067 0.000 0.948 395 K CB -0.435 32.096 32.500 0.052 0.000 0.742 395 K HN 0.284 nan 8.250 nan 0.000 0.458 396 A N 0.232 123.086 122.820 0.057 0.000 2.030 396 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 396 A C 1.058 178.680 177.584 0.065 0.000 1.164 396 A CA 0.710 52.772 52.037 0.041 0.000 0.697 396 A CB -0.234 18.772 19.000 0.009 0.000 0.827 396 A HN 0.237 nan 8.150 nan 0.000 0.457 397 S N 0.108 115.877 115.700 0.116 0.000 4.139 397 S HA 0.653 5.123 4.470 -0.000 0.000 0.215 397 S C 0.022 174.671 174.600 0.083 0.000 1.390 397 S CA 0.205 58.484 58.200 0.132 0.000 0.885 397 S CB -0.793 62.556 63.200 0.248 0.000 1.560 397 S HN 1.341 nan 8.310 nan 0.000 0.449 398 A N 0.000 122.854 122.820 0.056 0.000 2.254 398 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 398 A CA 0.000 52.061 52.037 0.040 0.000 0.836 398 A CB 0.000 19.022 19.000 0.037 0.000 0.831 398 A HN 0.000 nan 8.150 nan 0.000 0.486