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 1jme_1_A DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLFTSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRALD EAMNKLXXXX XXXXXXXXNK DATA SEQUENCE RQFQEDIKVM NDLVDKIIAD RKASGEQSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHETTSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP HGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 3 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 4 E N 2.521 122.759 120.200 0.064 0.000 2.290 4 E HA 0.377 4.687 4.350 -0.068 0.000 0.277 4 E C -0.319 176.408 176.600 0.212 0.000 1.035 4 E CA -0.035 56.435 56.400 0.118 0.000 0.873 4 E CB 0.158 29.901 29.700 0.072 0.000 1.029 4 E HN 0.240 nan 8.360 nan 0.000 0.419 5 M N 4.088 123.823 119.600 0.225 0.000 2.146 5 M HA 0.341 4.781 4.480 -0.068 0.000 0.357 5 M C -2.195 174.186 176.300 0.136 0.000 1.261 5 M CA -1.737 53.684 55.300 0.201 0.000 1.106 5 M CB 1.248 33.922 32.600 0.124 0.000 1.612 5 M HN 0.360 nan 8.290 nan 0.000 0.470 6 P HA 0.089 nan 4.420 nan 0.000 0.270 6 P C -1.814 175.573 177.300 0.145 0.000 1.223 6 P CA -0.167 63.003 63.100 0.117 0.000 0.785 6 P CB 0.475 32.245 31.700 0.117 0.000 0.923 7 Q N 1.076 120.930 119.800 0.090 0.000 2.320 7 Q HA 0.401 4.700 4.340 -0.068 0.000 0.272 7 Q C -2.762 173.230 176.000 -0.013 0.000 1.023 7 Q CA -1.726 54.129 55.803 0.087 0.000 0.855 7 Q CB 2.096 30.870 28.738 0.060 0.000 1.367 7 Q HN 0.244 nan 8.270 nan 0.000 0.406 8 P HA 0.104 nan 4.420 nan 0.000 0.279 8 P C -1.046 176.196 177.300 -0.096 0.000 1.282 8 P CA -0.466 62.571 63.100 -0.106 0.000 0.788 8 P CB 0.570 32.191 31.700 -0.132 0.000 1.139 9 K N 0.209 120.545 120.400 -0.106 0.000 2.530 9 K HA 0.080 4.359 4.320 -0.068 0.000 0.280 9 K C 0.041 176.502 176.600 -0.231 0.000 1.004 9 K CA 0.323 56.487 56.287 -0.205 0.000 1.071 9 K CB -0.170 32.172 32.500 -0.264 0.000 0.876 9 K HN 0.563 nan 8.250 nan 0.000 0.487 10 T N 0.814 115.180 114.554 -0.314 0.000 2.945 10 T HA 0.501 4.811 4.350 -0.068 0.000 0.286 10 T C -0.270 174.168 174.700 -0.437 0.000 1.025 10 T CA -0.808 61.168 62.100 -0.206 0.000 1.039 10 T CB 0.671 69.474 68.868 -0.109 0.000 1.068 10 T HN 0.366 nan 8.240 nan 0.000 0.497 11 F N 1.092 121.009 119.950 -0.055 0.000 2.523 11 F HA 0.583 5.068 4.527 -0.069 0.000 0.322 11 F C 1.439 177.221 175.800 -0.029 0.000 1.361 11 F CA -0.337 57.642 58.000 -0.035 0.000 1.151 11 F CB 0.322 39.305 39.000 -0.028 0.000 1.391 11 F HN 1.231 nan 8.300 nan 0.000 0.566 12 G N 0.992 109.827 108.800 0.059 0.000 2.591 12 G HA2 -0.407 3.512 3.960 -0.068 0.000 0.298 12 G HA3 -0.407 3.512 3.960 -0.068 0.000 0.298 12 G C 1.143 176.068 174.900 0.041 0.000 1.195 12 G CA 0.877 46.000 45.100 0.038 0.000 0.989 12 G HN 0.592 nan 8.290 nan 0.000 0.551 13 E N -0.917 119.307 120.200 0.040 0.000 2.338 13 E HA 0.309 4.619 4.350 -0.068 0.000 0.197 13 E C 2.579 179.202 176.600 0.039 0.000 1.007 13 E CA 1.766 58.185 56.400 0.032 0.000 0.849 13 E CB -0.111 29.604 29.700 0.026 0.000 0.774 13 E HN 0.640 nan 8.360 nan 0.000 0.506 14 L N 0.054 121.314 121.223 0.063 0.000 2.478 14 L HA 0.066 4.366 4.340 -0.068 0.000 0.223 14 L C 1.195 178.099 176.870 0.056 0.000 1.140 14 L CA 0.930 55.803 54.840 0.056 0.000 0.842 14 L CB -0.547 41.543 42.059 0.053 0.000 0.953 14 L HN 0.301 nan 8.230 nan 0.000 0.452 15 K N -0.541 119.896 120.400 0.063 0.000 1.941 15 K HA -0.345 3.935 4.320 -0.068 0.000 0.187 15 K C 0.910 177.531 176.600 0.034 0.000 1.490 15 K CA 1.843 58.138 56.287 0.013 0.000 0.446 15 K CB -1.467 31.012 32.500 -0.035 0.000 0.688 15 K HN 0.236 nan 8.250 nan 0.000 0.803 16 N N 1.142 119.741 118.700 -0.167 0.000 2.336 16 N HA 0.049 4.748 4.740 -0.068 0.000 0.189 16 N C 1.419 176.847 175.510 -0.137 0.000 1.113 16 N CA 0.173 53.039 53.050 -0.307 0.000 0.858 16 N CB 0.065 37.843 38.487 -1.181 0.000 0.970 16 N HN 0.253 nan 8.380 nan 0.000 0.471 17 L N 2.092 123.298 121.223 -0.029 0.000 2.021 17 L HA -0.127 4.172 4.340 -0.068 0.000 0.215 17 L C -0.984 175.897 176.870 0.018 0.000 1.074 17 L CA 2.149 57.042 54.840 0.089 0.000 0.760 17 L CB -1.083 41.006 42.059 0.050 0.000 0.889 17 L HN 0.093 nan 8.230 nan 0.000 0.433 18 P HA -0.133 nan 4.420 nan 0.000 0.226 18 P C 1.929 179.088 177.300 -0.235 0.000 1.146 18 P CA 1.072 63.949 63.100 -0.372 0.000 0.773 18 P CB -0.081 31.034 31.700 -0.976 0.000 0.772 19 L N -0.957 120.251 121.223 -0.026 0.000 2.291 19 L HA -0.028 4.271 4.340 -0.068 0.000 0.214 19 L C 1.757 178.696 176.870 0.115 0.000 1.120 19 L CA 1.001 55.910 54.840 0.115 0.000 0.799 19 L CB -0.563 41.666 42.059 0.284 0.000 0.925 19 L HN 0.089 nan 8.230 nan 0.000 0.446 20 L N -4.106 117.197 121.223 0.134 0.000 2.857 20 L HA 0.236 4.535 4.340 -0.068 0.000 0.249 20 L C 0.788 177.673 176.870 0.025 0.000 1.172 20 L CA 0.003 54.878 54.840 0.058 0.000 0.980 20 L CB -0.503 41.572 42.059 0.027 0.000 1.299 20 L HN 0.145 nan 8.230 nan 0.000 0.535 21 N N 1.919 120.620 118.700 0.001 0.000 3.027 21 N HA 0.033 4.733 4.740 -0.068 0.000 0.309 21 N C -0.607 174.887 175.510 -0.027 0.000 1.222 21 N CA 0.216 53.252 53.050 -0.024 0.000 1.187 21 N CB 0.277 38.729 38.487 -0.059 0.000 1.458 21 N HN 0.362 nan 8.380 nan 0.000 0.535 22 T N -0.340 114.205 114.554 -0.015 0.000 2.821 22 T HA 0.157 4.466 4.350 -0.068 0.000 0.306 22 T C -0.152 174.540 174.700 -0.013 0.000 1.313 22 T CA -0.611 61.480 62.100 -0.016 0.000 1.012 22 T CB 1.245 70.105 68.868 -0.013 0.000 1.298 22 T HN 0.108 nan 8.240 nan 0.000 0.502 23 D N 1.320 121.710 120.400 -0.016 0.000 2.347 23 D HA 0.147 4.747 4.640 -0.068 0.000 0.215 23 D C 0.330 176.620 176.300 -0.015 0.000 0.976 23 D CA 0.871 54.861 54.000 -0.016 0.000 0.884 23 D CB 0.224 41.012 40.800 -0.020 0.000 0.915 23 D HN 0.397 nan 8.370 nan 0.000 0.526 24 K N 0.644 121.035 120.400 -0.016 0.000 2.954 24 K HA 0.163 4.442 4.320 -0.068 0.000 0.171 24 K C -2.068 174.525 176.600 -0.011 0.000 1.079 24 K CA -1.115 55.163 56.287 -0.016 0.000 0.908 24 K CB 2.167 34.651 32.500 -0.026 0.000 1.142 24 K HN -0.062 nan 8.250 nan 0.000 0.613 25 P HA -0.122 nan 4.420 nan 0.000 0.217 25 P C 1.393 178.672 177.300 -0.035 0.000 1.151 25 P CA 0.770 63.854 63.100 -0.027 0.000 0.828 25 P CB 0.306 31.990 31.700 -0.027 0.000 0.788 26 V N 0.444 120.356 119.914 -0.004 0.000 2.427 26 V HA -0.222 3.858 4.120 -0.068 0.000 0.248 26 V C 2.767 178.885 176.094 0.040 0.000 1.051 26 V CA 1.850 64.160 62.300 0.017 0.000 1.048 26 V CB -1.345 30.517 31.823 0.064 0.000 0.666 26 V HN 0.119 nan 8.190 nan 0.000 0.456 27 Q N -0.307 119.523 119.800 0.050 0.000 2.167 27 Q HA -0.080 4.219 4.340 -0.068 0.000 0.202 27 Q C 2.392 178.412 176.000 0.033 0.000 0.970 27 Q CA 1.518 57.366 55.803 0.074 0.000 0.855 27 Q CB -0.382 28.388 28.738 0.053 0.000 0.911 27 Q HN 0.673 nan 8.270 nan 0.000 0.438 28 A N 0.719 123.539 122.820 0.000 0.000 1.933 28 A HA -0.155 4.124 4.320 -0.068 0.000 0.218 28 A C 2.007 179.562 177.584 -0.047 0.000 1.175 28 A CA 1.074 53.101 52.037 -0.018 0.000 0.628 28 A CB -0.584 18.405 19.000 -0.018 0.000 0.814 28 A HN 0.302 nan 8.150 nan 0.000 0.444 29 L N -1.255 119.923 121.223 -0.075 0.000 2.141 29 L HA -0.163 4.137 4.340 -0.068 0.000 0.209 29 L C 2.769 179.627 176.870 -0.020 0.000 1.094 29 L CA 1.231 56.004 54.840 -0.112 0.000 0.763 29 L CB -0.396 41.520 42.059 -0.239 0.000 0.908 29 L HN 0.413 nan 8.230 nan 0.000 0.437 30 M N -0.798 118.811 119.600 0.015 0.000 2.175 30 M HA -0.180 4.259 4.480 -0.068 0.000 0.264 30 M C 2.488 178.801 176.300 0.021 0.000 1.063 30 M CA 1.578 56.904 55.300 0.043 0.000 1.119 30 M CB -0.252 32.391 32.600 0.072 0.000 1.377 30 M HN 0.053 nan 8.290 nan 0.000 0.415 31 K N 0.309 120.710 120.400 0.001 0.000 2.103 31 K HA 0.032 4.312 4.320 -0.068 0.000 0.204 31 K C 1.683 178.242 176.600 -0.069 0.000 1.052 31 K CA 1.057 57.334 56.287 -0.017 0.000 0.945 31 K CB -1.236 31.257 32.500 -0.011 0.000 0.722 31 K HN 0.443 nan 8.250 nan 0.000 0.443 32 I N 1.550 122.037 120.570 -0.138 0.000 2.179 32 I HA -0.217 3.913 4.170 -0.068 0.000 0.242 32 I C 2.859 178.799 176.117 -0.294 0.000 1.088 32 I CA 1.460 62.576 61.300 -0.306 0.000 1.357 32 I CB -0.653 37.023 38.000 -0.541 0.000 1.051 32 I HN 0.298 nan 8.210 nan 0.000 0.409 33 A N 0.292 123.055 122.820 -0.096 0.000 1.978 33 A HA -0.268 4.011 4.320 -0.068 0.000 0.220 33 A C 1.937 179.557 177.584 0.060 0.000 1.170 33 A CA 2.133 54.258 52.037 0.147 0.000 0.636 33 A CB -0.610 18.546 19.000 0.258 0.000 0.810 33 A HN 0.362 nan 8.150 nan 0.000 0.448 34 D N -0.941 119.469 120.400 0.016 0.000 2.117 34 D HA -0.096 4.503 4.640 -0.068 0.000 0.197 34 D C 2.155 178.457 176.300 0.003 0.000 0.987 34 D CA 1.621 55.630 54.000 0.015 0.000 0.829 34 D CB -0.223 40.583 40.800 0.009 0.000 0.961 34 D HN 0.584 nan 8.370 nan 0.000 0.460 35 E N -0.137 120.046 120.200 -0.029 0.000 2.122 35 E HA 0.012 4.322 4.350 -0.068 0.000 0.190 35 E C 2.177 178.763 176.600 -0.023 0.000 0.977 35 E CA 0.302 56.683 56.400 -0.033 0.000 0.820 35 E CB -0.361 29.303 29.700 -0.060 0.000 0.770 35 E HN 0.392 nan 8.360 nan 0.000 0.462 36 L N -0.719 120.484 121.223 -0.033 0.000 2.513 36 L HA 0.439 4.738 4.340 -0.068 0.000 0.222 36 L C 1.708 178.631 176.870 0.089 0.000 1.096 36 L CA 0.349 55.197 54.840 0.013 0.000 0.857 36 L CB -0.096 41.942 42.059 -0.034 0.000 1.026 36 L HN 0.595 nan 8.230 nan 0.000 0.469 37 G N 1.719 110.579 108.800 0.099 0.000 2.508 37 G HA2 -0.290 3.629 3.960 -0.068 0.000 0.220 37 G HA3 -0.290 3.629 3.960 -0.068 0.000 0.220 37 G C 0.533 175.513 174.900 0.134 0.000 1.287 37 G CA 0.139 45.302 45.100 0.105 0.000 0.916 37 G HN 0.431 nan 8.290 nan 0.000 0.574 38 E N -0.410 119.844 120.200 0.090 0.000 2.347 38 E HA 0.208 4.518 4.350 -0.068 0.000 0.196 38 E C 1.166 177.759 176.600 -0.012 0.000 1.008 38 E CA 1.240 57.668 56.400 0.048 0.000 0.852 38 E CB 0.576 30.300 29.700 0.039 0.000 0.783 38 E HN 0.969 nan 8.360 nan 0.000 0.505 39 I N 0.257 120.823 120.570 -0.006 0.000 2.722 39 I HA 0.397 4.527 4.170 -0.068 0.000 0.292 39 I C -1.806 174.319 176.117 0.013 0.000 1.267 39 I CA -1.262 59.950 61.300 -0.146 0.000 1.036 39 I CB 1.467 39.230 38.000 -0.396 0.000 1.281 39 I HN 0.061 nan 8.210 nan 0.000 0.423 40 F N 4.443 124.380 119.950 -0.021 0.000 2.613 40 F HA 0.847 5.333 4.527 -0.068 0.000 0.310 40 F C -0.550 175.306 175.800 0.092 0.000 1.085 40 F CA -0.874 57.144 58.000 0.031 0.000 0.945 40 F CB 0.539 39.578 39.000 0.063 0.000 1.298 40 F HN 0.471 nan 8.300 nan 0.000 0.455 41 K N 1.473 122.040 120.400 0.277 0.000 2.249 41 K HA 0.649 4.928 4.320 -0.068 0.000 0.280 41 K C -2.034 174.812 176.600 0.411 0.000 1.033 41 K CA -0.299 56.124 56.287 0.227 0.000 0.946 41 K CB 0.747 33.325 32.500 0.131 0.000 1.005 41 K HN 0.743 nan 8.250 nan 0.000 0.469 42 F N 1.707 121.800 119.950 0.239 0.000 2.499 42 F HA 0.354 4.840 4.527 -0.068 0.000 0.333 42 F C -0.161 175.743 175.800 0.173 0.000 1.138 42 F CA -0.505 57.664 58.000 0.282 0.000 0.945 42 F CB 1.790 41.071 39.000 0.468 0.000 1.181 42 F HN 0.709 nan 8.300 nan 0.000 0.435 43 E N 3.939 124.018 120.200 -0.202 0.000 2.212 43 E HA 0.765 5.074 4.350 -0.068 0.000 0.268 43 E C -1.132 175.423 176.600 -0.075 0.000 0.902 43 E CA -1.041 55.328 56.400 -0.051 0.000 0.779 43 E CB 2.091 31.760 29.700 -0.053 0.000 1.172 43 E HN 0.660 nan 8.360 nan 0.000 0.409 44 A N 3.268 126.129 122.820 0.068 0.000 2.387 44 A HA 0.566 4.845 4.320 -0.068 0.000 0.303 44 A C -2.121 175.494 177.584 0.051 0.000 1.145 44 A CA -1.475 50.611 52.037 0.080 0.000 0.801 44 A CB 0.660 19.750 19.000 0.151 0.000 1.342 44 A HN 0.383 nan 8.150 nan 0.000 0.440 45 P HA -0.162 nan 4.420 nan 0.000 0.216 45 P C 1.271 178.591 177.300 0.033 0.000 1.167 45 P CA 2.474 65.595 63.100 0.034 0.000 0.914 45 P CB 0.160 31.881 31.700 0.035 0.000 0.793 46 G N -2.658 106.164 108.800 0.038 0.000 3.284 46 G HA2 0.371 4.290 3.960 -0.068 0.000 0.236 46 G HA3 0.371 4.290 3.960 -0.068 0.000 0.236 46 G C 0.504 175.424 174.900 0.033 0.000 1.158 46 G CA 0.196 45.314 45.100 0.030 0.000 0.774 46 G HN 0.490 nan 8.290 nan 0.000 0.545 47 R N -1.063 119.465 120.500 0.047 0.000 2.799 47 R HA 0.841 5.140 4.340 -0.068 0.000 0.270 47 R C -1.704 174.638 176.300 0.071 0.000 1.010 47 R CA -0.393 55.740 56.100 0.055 0.000 0.916 47 R CB 1.549 31.888 30.300 0.066 0.000 1.228 47 R HN 0.405 nan 8.270 nan 0.000 0.469 48 V N 1.029 120.984 119.914 0.068 0.000 2.808 48 V HA 0.835 4.915 4.120 -0.068 0.000 0.308 48 V C -0.426 175.707 176.094 0.066 0.000 1.099 48 V CA -0.481 61.866 62.300 0.079 0.000 0.920 48 V CB 2.192 34.046 31.823 0.053 0.000 1.014 48 V HN 1.180 nan 8.190 nan 0.000 0.425 49 T N 2.608 117.218 114.554 0.093 0.000 2.865 49 T HA 0.760 5.069 4.350 -0.068 0.000 0.294 49 T C -0.834 173.848 174.700 -0.031 0.000 1.119 49 T CA -1.072 61.013 62.100 -0.026 0.000 1.007 49 T CB 2.165 70.917 68.868 -0.193 0.000 1.225 49 T HN 0.565 nan 8.240 nan 0.000 0.515 50 R N 0.086 120.466 120.500 -0.200 0.000 2.476 50 R HA 0.485 4.784 4.340 -0.068 0.000 0.305 50 R C -1.573 174.448 176.300 -0.464 0.000 0.965 50 R CA -0.620 55.336 56.100 -0.240 0.000 0.867 50 R CB 1.086 31.259 30.300 -0.211 0.000 1.176 50 R HN 0.566 nan 8.270 nan 0.000 0.447 51 Y N 3.030 122.948 120.300 -0.637 0.000 2.365 51 Y HA 0.254 4.765 4.550 -0.065 0.000 0.340 51 Y C -0.134 175.396 175.900 -0.616 0.000 1.016 51 Y CA -0.437 57.225 58.100 -0.730 0.000 1.196 51 Y CB 0.785 38.548 38.460 -1.161 0.000 1.167 51 Y HN 0.275 nan 8.280 nan 0.000 0.509 52 L N 2.321 123.348 121.223 -0.325 0.000 2.295 52 L HA 0.389 4.689 4.340 -0.068 0.000 0.285 52 L C 0.639 177.413 176.870 -0.160 0.000 1.035 52 L CA 0.456 55.144 54.840 -0.254 0.000 0.806 52 L CB 1.853 43.737 42.059 -0.292 0.000 1.214 52 L HN 0.660 nan 8.230 nan 0.000 0.426 53 S N -0.867 114.782 115.700 -0.086 0.000 2.628 53 S HA 0.116 4.546 4.470 -0.068 0.000 0.246 53 S C 0.328 174.931 174.600 0.006 0.000 1.062 53 S CA -0.073 58.112 58.200 -0.025 0.000 1.028 53 S CB 0.530 63.750 63.200 0.034 0.000 0.985 53 S HN 0.693 nan 8.310 nan 0.000 0.551 54 S N 1.144 116.845 115.700 0.002 0.000 2.565 54 S HA 0.399 4.829 4.470 -0.068 0.000 0.290 54 S C 0.725 175.346 174.600 0.035 0.000 1.150 54 S CA -0.534 57.687 58.200 0.035 0.000 1.058 54 S CB 1.473 64.693 63.200 0.034 0.000 1.032 54 S HN 0.129 nan 8.310 nan 0.000 0.510 55 Q N 1.721 121.562 119.800 0.068 0.000 2.181 55 Q HA -0.175 4.125 4.340 -0.068 0.000 0.205 55 Q C 2.036 178.066 176.000 0.050 0.000 0.980 55 Q CA 1.304 57.153 55.803 0.077 0.000 0.862 55 Q CB -0.261 28.524 28.738 0.079 0.000 0.905 55 Q HN 0.874 nan 8.270 nan 0.000 0.429 56 R N -0.140 120.383 120.500 0.037 0.000 2.115 56 R HA -0.174 4.125 4.340 -0.068 0.000 0.239 56 R C 2.489 178.803 176.300 0.023 0.000 1.133 56 R CA 1.902 58.022 56.100 0.034 0.000 0.935 56 R CB -0.346 29.977 30.300 0.038 0.000 0.853 56 R HN 0.319 nan 8.270 nan 0.000 0.433 57 L N -0.146 121.078 121.223 0.002 0.000 2.131 57 L HA -0.065 4.235 4.340 -0.068 0.000 0.206 57 L C 2.417 179.229 176.870 -0.096 0.000 1.087 57 L CA 0.661 55.479 54.840 -0.036 0.000 0.767 57 L CB -0.231 41.792 42.059 -0.059 0.000 0.917 57 L HN 0.238 nan 8.230 nan 0.000 0.441 58 I N 0.351 120.867 120.570 -0.090 0.000 2.394 58 I HA -0.279 3.851 4.170 -0.068 0.000 0.251 58 I C 2.888 178.936 176.117 -0.115 0.000 1.136 58 I CA 1.317 62.539 61.300 -0.130 0.000 1.425 58 I CB -0.337 37.611 38.000 -0.086 0.000 1.079 58 I HN 0.244 nan 8.210 nan 0.000 0.425 59 K N 0.270 120.651 120.400 -0.031 0.000 2.147 59 K HA -0.118 4.161 4.320 -0.068 0.000 0.205 59 K C 1.547 178.089 176.600 -0.095 0.000 1.049 59 K CA 1.316 57.581 56.287 -0.037 0.000 0.936 59 K CB -0.896 31.700 32.500 0.160 0.000 0.722 59 K HN 0.527 nan 8.250 nan 0.000 0.446 60 E N 0.449 120.619 120.200 -0.049 0.000 2.072 60 E HA 0.062 4.371 4.350 -0.068 0.000 0.190 60 E C 2.328 178.906 176.600 -0.038 0.000 0.982 60 E CA 0.945 57.350 56.400 0.007 0.000 0.803 60 E CB -0.313 29.416 29.700 0.049 0.000 0.755 60 E HN 0.628 nan 8.360 nan 0.000 0.453 61 A N 0.530 123.173 122.820 -0.295 0.000 2.024 61 A HA -0.185 4.094 4.320 -0.068 0.000 0.220 61 A C 2.115 179.546 177.584 -0.254 0.000 1.164 61 A CA 1.005 52.667 52.037 -0.624 0.000 0.643 61 A CB -0.543 18.090 19.000 -0.612 0.000 0.806 61 A HN 0.350 nan 8.150 nan 0.000 0.451 62 C N 0.468 119.644 119.300 -0.207 0.000 2.613 62 C HA 0.126 4.546 4.460 -0.068 0.000 0.273 62 C C 0.718 175.645 174.990 -0.106 0.000 1.304 62 C CA -0.653 58.243 59.018 -0.204 0.000 1.702 62 C CB -1.534 25.875 27.740 -0.552 0.000 1.792 62 C HN 0.537 nan 8.230 nan 0.000 0.588 63 D N 1.508 121.924 120.400 0.027 0.000 2.338 63 D HA 0.024 4.623 4.640 -0.068 0.000 0.255 63 D C 0.949 177.298 176.300 0.082 0.000 1.237 63 D CA 0.327 54.373 54.000 0.078 0.000 0.883 63 D CB 0.463 41.328 40.800 0.108 0.000 1.087 63 D HN 0.455 nan 8.370 nan 0.000 0.485 64 E N 1.295 121.516 120.200 0.035 0.000 2.418 64 E HA -0.112 4.198 4.350 -0.068 0.000 0.197 64 E C 1.697 178.267 176.600 -0.049 0.000 1.026 64 E CA 0.426 56.824 56.400 -0.003 0.000 0.862 64 E CB 0.223 29.924 29.700 0.002 0.000 0.799 64 E HN 0.521 nan 8.360 nan 0.000 0.518 65 S N 0.266 115.938 115.700 -0.046 0.000 2.489 65 S HA -0.013 4.416 4.470 -0.068 0.000 0.228 65 S C 1.797 176.297 174.600 -0.167 0.000 0.995 65 S CA 0.343 58.494 58.200 -0.082 0.000 0.934 65 S CB 0.163 63.333 63.200 -0.051 0.000 0.771 65 S HN 0.147 nan 8.310 nan 0.000 0.522 66 R N -0.981 119.383 120.500 -0.227 0.000 2.287 66 R HA 0.429 4.729 4.340 -0.068 0.000 0.197 66 R C -0.821 174.926 176.300 -0.921 0.000 0.900 66 R CA 0.263 56.036 56.100 -0.545 0.000 1.052 66 R CB 0.481 30.448 30.300 -0.557 0.000 1.117 66 R HN 0.391 nan 8.270 nan 0.000 0.568 67 F N -0.309 119.526 119.950 -0.191 0.000 2.601 67 F HA 0.359 4.846 4.527 -0.066 0.000 0.309 67 F C -0.543 175.054 175.800 -0.339 0.000 1.089 67 F CA -1.350 56.476 58.000 -0.290 0.000 0.940 67 F CB 1.961 40.837 39.000 -0.205 0.000 1.273 67 F HN -0.253 nan 8.300 nan 0.000 0.450 68 D N 0.851 121.013 120.400 -0.398 0.000 2.477 68 D HA 0.271 4.870 4.640 -0.068 0.000 0.234 68 D C -1.188 175.008 176.300 -0.173 0.000 1.048 68 D CA -0.854 52.944 54.000 -0.338 0.000 0.959 68 D CB 1.946 42.506 40.800 -0.400 0.000 1.408 68 D HN 0.516 nan 8.370 nan 0.000 0.496 69 K N 1.653 122.039 120.400 -0.024 0.000 2.451 69 K HA 0.114 4.394 4.320 -0.068 0.000 0.280 69 K C -0.448 176.288 176.600 0.226 0.000 1.020 69 K CA -0.244 56.066 56.287 0.038 0.000 1.008 69 K CB 0.317 32.761 32.500 -0.094 0.000 0.917 69 K HN 0.344 nan 8.250 nan 0.000 0.478 70 N N 3.872 122.686 118.700 0.189 0.000 2.473 70 N HA 0.191 4.891 4.740 -0.068 0.000 0.291 70 N C -1.121 174.252 175.510 -0.228 0.000 1.083 70 N CA -0.558 52.597 53.050 0.175 0.000 0.951 70 N CB 0.739 39.340 38.487 0.190 0.000 1.164 70 N HN 0.522 nan 8.380 nan 0.000 0.480 71 L N 2.683 123.551 121.223 -0.593 0.000 2.295 71 L HA 0.252 4.551 4.340 -0.068 0.000 0.288 71 L C 0.747 177.408 176.870 -0.349 0.000 1.079 71 L CA -0.608 53.845 54.840 -0.645 0.000 0.830 71 L CB 0.109 41.546 42.059 -1.036 0.000 1.200 71 L HN 0.643 nan 8.230 nan 0.000 0.438 72 S N 1.463 116.999 115.700 -0.274 0.000 2.617 72 S HA 0.024 4.454 4.470 -0.068 0.000 0.259 72 S C 0.848 175.303 174.600 -0.243 0.000 1.301 72 S CA -0.479 57.601 58.200 -0.199 0.000 0.984 72 S CB 1.293 64.398 63.200 -0.158 0.000 0.954 72 S HN 0.595 nan 8.310 nan 0.000 0.572 73 Q N 0.966 120.633 119.800 -0.222 0.000 2.096 73 Q HA -0.057 4.242 4.340 -0.068 0.000 0.204 73 Q C 2.262 178.025 176.000 -0.396 0.000 0.982 73 Q CA 2.336 57.919 55.803 -0.367 0.000 0.850 73 Q CB -1.266 27.305 28.738 -0.280 0.000 0.901 73 Q HN 0.908 nan 8.270 nan 0.000 0.422 74 A N -0.273 122.452 122.820 -0.157 0.000 1.908 74 A HA -0.169 4.111 4.320 -0.068 0.000 0.218 74 A C 1.912 179.448 177.584 -0.079 0.000 1.181 74 A CA 1.539 53.563 52.037 -0.020 0.000 0.627 74 A CB -0.730 18.285 19.000 0.025 0.000 0.818 74 A HN 0.417 nan 8.150 nan 0.000 0.445 75 L N -0.314 120.786 121.223 -0.204 0.000 2.141 75 L HA -0.090 4.210 4.340 -0.068 0.000 0.209 75 L C 2.297 178.998 176.870 -0.283 0.000 1.094 75 L CA 1.826 56.492 54.840 -0.289 0.000 0.763 75 L CB -0.652 41.149 42.059 -0.430 0.000 0.908 75 L HN 0.370 nan 8.230 nan 0.000 0.437 76 K N -1.737 118.473 120.400 -0.318 0.000 2.097 76 K HA -0.126 4.153 4.320 -0.068 0.000 0.205 76 K C 2.017 178.519 176.600 -0.164 0.000 1.050 76 K CA 1.061 57.168 56.287 -0.300 0.000 0.938 76 K CB -0.186 32.092 32.500 -0.371 0.000 0.718 76 K HN 0.096 nan 8.250 nan 0.000 0.442 77 F N 0.598 120.501 119.950 -0.079 0.000 2.186 77 F HA -0.134 4.351 4.527 -0.069 0.000 0.299 77 F C 2.211 177.979 175.800 -0.053 0.000 1.090 77 F CA 0.546 58.531 58.000 -0.026 0.000 1.307 77 F CB -0.837 38.159 39.000 -0.006 0.000 1.019 77 F HN -0.245 nan 8.300 nan 0.000 0.489 78 V N 0.049 119.969 119.914 0.011 0.000 2.515 78 V HA -0.245 3.835 4.120 -0.068 0.000 0.250 78 V C 2.490 178.160 176.094 -0.706 0.000 1.058 78 V CA 1.630 63.697 62.300 -0.388 0.000 1.064 78 V CB -0.699 31.037 31.823 -0.146 0.000 0.675 78 V HN 0.215 nan 8.190 nan 0.000 0.461 79 R N 0.349 120.629 120.500 -0.366 0.000 2.200 79 R HA -0.199 4.101 4.340 -0.068 0.000 0.234 79 R C 1.804 177.924 176.300 -0.300 0.000 1.127 79 R CA 1.627 57.520 56.100 -0.345 0.000 0.989 79 R CB -0.354 29.793 30.300 -0.255 0.000 0.869 79 R HN 0.458 nan 8.270 nan 0.000 0.459 80 D N -0.308 120.002 120.400 -0.152 0.000 2.221 80 D HA -0.180 4.419 4.640 -0.068 0.000 0.204 80 D C 1.158 177.465 176.300 0.012 0.000 0.982 80 D CA 1.471 55.492 54.000 0.035 0.000 0.857 80 D CB 0.025 41.042 40.800 0.362 0.000 0.934 80 D HN 0.541 nan 8.370 nan 0.000 0.475 81 F N -2.724 117.227 119.950 0.003 0.000 2.784 81 F HA 0.569 5.055 4.527 -0.069 0.000 0.323 81 F C 1.615 177.442 175.800 0.044 0.000 1.085 81 F CA -0.330 57.669 58.000 -0.002 0.000 1.196 81 F CB -0.077 38.885 39.000 -0.065 0.000 1.053 81 F HN -0.123 nan 8.300 nan 0.000 0.578 82 A N 0.912 123.475 122.820 -0.428 0.000 2.267 82 A HA 0.588 4.867 4.320 -0.068 0.000 0.213 82 A C 1.867 179.138 177.584 -0.521 0.000 1.192 82 A CA 0.532 52.424 52.037 -0.242 0.000 0.851 82 A CB -1.199 17.660 19.000 -0.236 0.000 0.881 82 A HN 0.731 nan 8.150 nan 0.000 0.494 83 G N 1.373 109.641 108.800 -0.887 0.000 2.627 83 G HA2 -0.388 3.531 3.960 -0.068 0.000 0.312 83 G HA3 -0.388 3.531 3.960 -0.068 0.000 0.312 83 G C 0.168 174.714 174.900 -0.590 0.000 1.299 83 G CA 0.603 44.972 45.100 -1.218 0.000 0.989 83 G HN 0.927 nan 8.290 nan 0.000 0.547 84 D N 1.430 121.578 120.400 -0.420 0.000 2.706 84 D HA 0.464 5.063 4.640 -0.068 0.000 0.236 84 D C 1.056 177.352 176.300 -0.006 0.000 1.231 84 D CA 0.691 54.622 54.000 -0.116 0.000 0.828 84 D CB -0.424 40.371 40.800 -0.008 0.000 1.015 84 D HN 0.789 nan 8.370 nan 0.000 0.484 85 G N -0.188 108.591 108.800 -0.035 0.000 2.651 85 G HA2 0.235 4.154 3.960 -0.068 0.000 0.260 85 G HA3 0.235 4.154 3.960 -0.068 0.000 0.260 85 G C 1.044 176.015 174.900 0.118 0.000 1.216 85 G CA -0.757 44.374 45.100 0.052 0.000 0.913 85 G HN 0.263 nan 8.290 nan 0.000 0.535 86 L N -0.805 120.519 121.223 0.168 0.000 2.127 86 L HA -0.107 4.192 4.340 -0.068 0.000 0.211 86 L C 2.445 179.539 176.870 0.372 0.000 1.089 86 L CA 1.076 56.105 54.840 0.314 0.000 0.757 86 L CB -0.294 41.912 42.059 0.246 0.000 0.899 86 L HN 0.539 nan 8.230 nan 0.000 0.434 87 F N 0.621 120.620 119.950 0.082 0.000 2.293 87 F HA -0.104 4.382 4.527 -0.069 0.000 0.297 87 F C 2.155 177.914 175.800 -0.069 0.000 1.089 87 F CA 1.469 59.481 58.000 0.021 0.000 1.377 87 F CB -0.069 38.938 39.000 0.011 0.000 1.051 87 F HN 0.027 nan 8.300 nan 0.000 0.511 88 T N -2.450 112.067 114.554 -0.063 0.000 3.228 88 T HA 0.344 4.653 4.350 -0.068 0.000 0.278 88 T C 0.301 174.822 174.700 -0.299 0.000 1.014 88 T CA -0.257 61.677 62.100 -0.278 0.000 0.904 88 T CB -0.333 68.386 68.868 -0.249 0.000 1.110 88 T HN -0.033 nan 8.240 nan 0.000 0.541 89 S N 1.109 116.695 115.700 -0.189 0.000 2.509 89 S HA 0.530 4.960 4.470 -0.068 0.000 0.297 89 S C -0.594 173.828 174.600 -0.296 0.000 1.118 89 S CA -1.002 57.102 58.200 -0.159 0.000 1.074 89 S CB 0.626 63.903 63.200 0.128 0.000 1.038 89 S HN 0.523 nan 8.310 nan 0.000 0.498 90 W N 1.440 122.609 121.300 -0.219 0.000 2.170 90 W HA 0.089 4.709 4.660 -0.067 0.000 0.342 90 W C 1.732 178.045 176.519 -0.344 0.000 1.294 90 W CA -0.102 57.044 57.345 -0.331 0.000 1.246 90 W CB -0.137 28.928 29.460 -0.659 0.000 1.156 90 W HN 0.640 nan 8.180 nan 0.000 0.572 91 T N 1.109 115.615 114.554 -0.080 0.000 2.849 91 T HA -0.258 4.051 4.350 -0.068 0.000 0.270 91 T C 1.352 176.107 174.700 0.090 0.000 1.066 91 T CA 1.807 63.701 62.100 -0.343 0.000 1.130 91 T CB -0.343 68.343 68.868 -0.304 0.000 0.864 91 T HN 0.467 nan 8.240 nan 0.000 0.481 92 H N 0.494 119.619 119.070 0.093 0.000 2.548 92 H HA 0.338 4.853 4.556 -0.068 0.000 0.265 92 H C 0.532 175.946 175.328 0.143 0.000 0.969 92 H CA -0.168 55.941 56.048 0.101 0.000 1.155 92 H CB -0.432 29.351 29.762 0.035 0.000 1.394 92 H HN 0.392 nan 8.280 nan 0.000 0.570 93 E N 2.183 122.417 120.200 0.058 0.000 2.376 93 E HA -0.007 4.302 4.350 -0.068 0.000 0.266 93 E C 1.089 177.803 176.600 0.190 0.000 1.009 93 E CA -0.196 56.269 56.400 0.108 0.000 0.902 93 E CB 1.512 31.285 29.700 0.123 0.000 0.972 93 E HN 0.275 nan 8.360 nan 0.000 0.439 94 K N 3.652 124.136 120.400 0.141 0.000 2.059 94 K HA -0.301 3.979 4.320 -0.068 0.000 0.212 94 K C 1.107 177.791 176.600 0.139 0.000 1.050 94 K CA 2.061 58.428 56.287 0.134 0.000 0.927 94 K CB -0.014 32.541 32.500 0.093 0.000 0.714 94 K HN 0.472 nan 8.250 nan 0.000 0.447 95 N N -0.886 117.893 118.700 0.132 0.000 2.459 95 N HA -0.137 4.562 4.740 -0.068 0.000 0.181 95 N C 1.265 176.855 175.510 0.134 0.000 1.046 95 N CA 0.608 53.725 53.050 0.111 0.000 0.904 95 N CB -0.073 38.475 38.487 0.101 0.000 0.964 95 N HN 0.352 nan 8.380 nan 0.000 0.444 96 W N 2.317 123.654 121.300 0.061 0.000 2.380 96 W HA -0.113 4.506 4.660 -0.068 0.000 0.317 96 W C 2.215 178.798 176.519 0.106 0.000 1.196 96 W CA 1.255 58.642 57.345 0.071 0.000 1.307 96 W CB -0.136 29.352 29.460 0.047 0.000 1.157 96 W HN -0.227 nan 8.180 nan 0.000 0.483 97 K N 1.094 121.621 120.400 0.212 0.000 2.097 97 K HA -0.162 4.118 4.320 -0.068 0.000 0.206 97 K C 1.897 178.442 176.600 -0.092 0.000 1.049 97 K CA 1.731 58.014 56.287 -0.006 0.000 0.933 97 K CB -0.574 32.054 32.500 0.213 0.000 0.717 97 K HN 0.193 nan 8.250 nan 0.000 0.442 98 K N -0.548 119.840 120.400 -0.019 0.000 2.002 98 K HA -0.063 4.217 4.320 -0.068 0.000 0.209 98 K C 2.064 178.630 176.600 -0.058 0.000 1.048 98 K CA 1.392 57.671 56.287 -0.014 0.000 0.930 98 K CB -0.214 32.298 32.500 0.020 0.000 0.714 98 K HN 0.149 nan 8.250 nan 0.000 0.438 99 A N 1.194 123.960 122.820 -0.089 0.000 1.930 99 A HA -0.209 4.070 4.320 -0.068 0.000 0.217 99 A C 2.073 179.570 177.584 -0.145 0.000 1.175 99 A CA 1.466 53.458 52.037 -0.076 0.000 0.627 99 A CB -0.804 18.170 19.000 -0.043 0.000 0.815 99 A HN 0.423 nan 8.150 nan 0.000 0.443 100 H N 0.511 119.293 119.070 -0.480 0.000 2.290 100 H HA -0.145 4.370 4.556 -0.068 0.000 0.298 100 H C 1.771 176.940 175.328 -0.265 0.000 1.087 100 H CA 2.054 57.772 56.048 -0.551 0.000 1.291 100 H CB -0.204 28.789 29.762 -1.283 0.000 1.369 100 H HN 0.384 nan 8.280 nan 0.000 0.492 101 N N 0.719 119.328 118.700 -0.151 0.000 2.104 101 N HA -0.117 4.583 4.740 -0.068 0.000 0.190 101 N C 2.361 177.814 175.510 -0.096 0.000 1.024 101 N CA 1.339 54.335 53.050 -0.089 0.000 0.853 101 N CB -0.383 38.105 38.487 0.002 0.000 1.008 101 N HN 0.445 nan 8.380 nan 0.000 0.424 102 I N -0.169 120.363 120.570 -0.064 0.000 2.286 102 I HA -0.175 3.954 4.170 -0.068 0.000 0.245 102 I C 1.584 177.687 176.117 -0.024 0.000 1.104 102 I CA 0.637 61.922 61.300 -0.026 0.000 1.397 102 I CB 0.022 38.027 38.000 0.008 0.000 1.072 102 I HN 0.059 nan 8.210 nan 0.000 0.417 103 L N -0.082 121.133 121.223 -0.014 0.000 2.341 103 L HA 0.001 4.301 4.340 -0.068 0.000 0.214 103 L C 2.139 179.054 176.870 0.076 0.000 1.115 103 L CA 1.236 56.125 54.840 0.083 0.000 0.820 103 L CB -0.800 41.401 42.059 0.236 0.000 0.944 103 L HN 0.210 nan 8.230 nan 0.000 0.452 104 L N 0.774 121.944 121.223 -0.089 0.000 1.997 104 L HA -0.213 4.086 4.340 -0.068 0.000 0.216 104 L C -0.226 176.640 176.870 -0.006 0.000 1.074 104 L CA 2.031 56.809 54.840 -0.104 0.000 0.763 104 L CB -1.447 40.445 42.059 -0.278 0.000 0.890 104 L HN 0.250 nan 8.230 nan 0.000 0.434 105 P HA -0.071 nan 4.420 nan 0.000 0.221 105 P C 1.403 178.650 177.300 -0.089 0.000 1.150 105 P CA 1.087 64.156 63.100 -0.052 0.000 0.800 105 P CB 0.031 31.690 31.700 -0.068 0.000 0.787 106 S N -1.647 113.962 115.700 -0.151 0.000 2.607 106 S HA 0.105 4.534 4.470 -0.068 0.000 0.224 106 S C 0.793 175.251 174.600 -0.237 0.000 0.969 106 S CA 0.395 58.396 58.200 -0.331 0.000 0.927 106 S CB -0.725 62.129 63.200 -0.576 0.000 0.772 106 S HN 0.095 nan 8.310 nan 0.000 0.533 107 F N 1.537 121.476 119.950 -0.019 0.000 2.706 107 F HA 0.263 4.749 4.527 -0.068 0.000 0.313 107 F C 1.289 177.118 175.800 0.049 0.000 1.096 107 F CA -0.621 57.398 58.000 0.032 0.000 1.219 107 F CB 0.084 39.055 39.000 -0.049 0.000 1.051 107 F HN 0.029 nan 8.300 nan 0.000 0.568 108 S N -0.462 115.329 115.700 0.152 0.000 2.589 108 S HA 0.006 4.435 4.470 -0.068 0.000 0.265 108 S C 1.397 176.061 174.600 0.106 0.000 1.342 108 S CA -0.388 57.874 58.200 0.103 0.000 1.005 108 S CB 1.051 64.275 63.200 0.041 0.000 0.909 108 S HN 0.277 nan 8.310 nan 0.000 0.555 109 Q N 0.757 120.619 119.800 0.102 0.000 2.077 109 Q HA -0.199 4.101 4.340 -0.068 0.000 0.206 109 Q C 2.112 178.159 176.000 0.077 0.000 0.989 109 Q CA 2.160 58.035 55.803 0.121 0.000 0.853 109 Q CB -0.550 28.265 28.738 0.129 0.000 0.907 109 Q HN 0.785 nan 8.270 nan 0.000 0.418 110 Q N -0.612 119.199 119.800 0.019 0.000 2.181 110 Q HA -0.116 4.183 4.340 -0.068 0.000 0.205 110 Q C 1.927 177.821 176.000 -0.176 0.000 0.980 110 Q CA 1.590 57.347 55.803 -0.077 0.000 0.862 110 Q CB -0.525 28.175 28.738 -0.063 0.000 0.905 110 Q HN 0.544 nan 8.270 nan 0.000 0.429 111 A N 0.248 122.991 122.820 -0.127 0.000 2.066 111 A HA -0.092 4.188 4.320 -0.068 0.000 0.218 111 A C 1.954 179.366 177.584 -0.287 0.000 1.157 111 A CA 0.762 52.667 52.037 -0.219 0.000 0.670 111 A CB -0.249 18.670 19.000 -0.135 0.000 0.804 111 A HN 0.190 nan 8.150 nan 0.000 0.453 112 M N 0.224 119.759 119.600 -0.108 0.000 2.267 112 M HA -0.144 4.296 4.480 -0.068 0.000 0.263 112 M C 1.655 177.781 176.300 -0.291 0.000 1.063 112 M CA 1.362 56.610 55.300 -0.087 0.000 1.090 112 M CB -1.170 31.359 32.600 -0.119 0.000 1.392 112 M HN 0.437 nan 8.290 nan 0.000 0.422 113 K N -0.335 119.721 120.400 -0.574 0.000 2.152 113 K HA -0.104 4.175 4.320 -0.068 0.000 0.206 113 K C 2.012 178.409 176.600 -0.339 0.000 1.048 113 K CA 1.356 57.222 56.287 -0.700 0.000 0.933 113 K CB -0.519 31.502 32.500 -0.797 0.000 0.721 113 K HN 0.493 nan 8.250 nan 0.000 0.447 114 G N -0.469 108.091 108.800 -0.399 0.000 2.683 114 G HA2 -0.127 3.793 3.960 -0.068 0.000 0.213 114 G HA3 -0.127 3.793 3.960 -0.068 0.000 0.213 114 G C 0.767 175.481 174.900 -0.310 0.000 1.142 114 G CA 0.139 45.018 45.100 -0.369 0.000 0.793 114 G HN 0.217 nan 8.290 nan 0.000 0.534 115 Y N -0.955 119.340 120.300 -0.008 0.000 2.478 115 Y HA 0.206 4.716 4.550 -0.067 0.000 0.261 115 Y C 2.218 178.132 175.900 0.023 0.000 1.127 115 Y CA -0.624 57.486 58.100 0.017 0.000 1.288 115 Y CB -0.537 37.936 38.460 0.023 0.000 1.084 115 Y HN 0.299 nan 8.280 nan 0.000 0.530 116 H N 0.616 119.729 119.070 0.072 0.000 2.265 116 H HA -0.250 4.265 4.556 -0.068 0.000 0.295 116 H C 2.209 177.607 175.328 0.117 0.000 1.084 116 H CA 1.765 57.897 56.048 0.139 0.000 1.261 116 H CB -0.007 29.862 29.762 0.178 0.000 1.360 116 H HN 0.349 nan 8.280 nan 0.000 0.487 117 A N 1.294 124.165 122.820 0.086 0.000 1.917 117 A HA -0.205 4.074 4.320 -0.068 0.000 0.219 117 A C 2.559 180.128 177.584 -0.025 0.000 1.182 117 A CA 2.126 54.172 52.037 0.014 0.000 0.633 117 A CB -0.513 18.521 19.000 0.057 0.000 0.819 117 A HN 0.413 nan 8.150 nan 0.000 0.448 118 M N -1.170 118.442 119.600 0.021 0.000 2.349 118 M HA 0.044 4.483 4.480 -0.068 0.000 0.266 118 M C 2.200 178.506 176.300 0.009 0.000 1.076 118 M CA 0.999 56.315 55.300 0.026 0.000 1.126 118 M CB -1.064 31.577 32.600 0.069 0.000 1.392 118 M HN 0.476 nan 8.290 nan 0.000 0.440 119 M N -0.608 118.982 119.600 -0.017 0.000 2.117 119 M HA -0.162 4.277 4.480 -0.068 0.000 0.262 119 M C 2.207 178.455 176.300 -0.086 0.000 1.065 119 M CA 1.259 56.531 55.300 -0.046 0.000 1.114 119 M CB -0.686 31.870 32.600 -0.072 0.000 1.361 119 M HN 0.034 nan 8.290 nan 0.000 0.408 120 V N 0.838 120.643 119.914 -0.183 0.000 2.332 120 V HA -0.310 3.769 4.120 -0.068 0.000 0.248 120 V C 2.230 178.280 176.094 -0.073 0.000 1.055 120 V CA 2.138 64.341 62.300 -0.163 0.000 1.038 120 V CB -0.809 30.882 31.823 -0.220 0.000 0.651 120 V HN 0.537 nan 8.190 nan 0.000 0.450 121 D N 0.297 120.669 120.400 -0.046 0.000 2.127 121 D HA -0.208 4.391 4.640 -0.068 0.000 0.190 121 D C 2.016 178.319 176.300 0.006 0.000 1.000 121 D CA 1.905 55.898 54.000 -0.013 0.000 0.839 121 D CB -0.012 40.789 40.800 0.002 0.000 0.955 121 D HN 0.329 nan 8.370 nan 0.000 0.446 122 I N 1.201 121.791 120.570 0.033 0.000 2.439 122 I HA -0.114 4.016 4.170 -0.068 0.000 0.251 122 I C 2.710 178.847 176.117 0.034 0.000 1.139 122 I CA 0.703 62.056 61.300 0.089 0.000 1.438 122 I CB -1.657 36.428 38.000 0.141 0.000 1.085 122 I HN -0.021 nan 8.210 nan 0.000 0.427 123 A N 0.905 123.715 122.820 -0.017 0.000 1.902 123 A HA -0.131 4.148 4.320 -0.068 0.000 0.217 123 A C 2.565 180.067 177.584 -0.136 0.000 1.181 123 A CA 1.665 53.660 52.037 -0.070 0.000 0.623 123 A CB -0.928 18.038 19.000 -0.058 0.000 0.818 123 A HN 0.234 nan 8.150 nan 0.000 0.443 124 V N 0.038 119.885 119.914 -0.111 0.000 2.407 124 V HA -0.314 3.765 4.120 -0.068 0.000 0.248 124 V C 2.626 178.600 176.094 -0.200 0.000 1.055 124 V CA 2.217 64.433 62.300 -0.140 0.000 1.049 124 V CB -0.863 30.905 31.823 -0.092 0.000 0.662 124 V HN 0.644 nan 8.190 nan 0.000 0.455 125 Q N -0.768 118.920 119.800 -0.186 0.000 2.124 125 Q HA -0.190 4.109 4.340 -0.068 0.000 0.202 125 Q C 2.329 177.912 176.000 -0.695 0.000 0.977 125 Q CA 1.430 57.049 55.803 -0.307 0.000 0.850 125 Q CB -0.261 28.410 28.738 -0.111 0.000 0.901 125 Q HN 0.494 nan 8.270 nan 0.000 0.429 126 L N 0.581 121.357 121.223 -0.745 0.000 2.027 126 L HA -0.131 4.168 4.340 -0.068 0.000 0.206 126 L C 2.175 178.526 176.870 -0.866 0.000 1.074 126 L CA 1.444 55.657 54.840 -1.046 0.000 0.745 126 L CB -0.656 40.981 42.059 -0.702 0.000 0.898 126 L HN 0.094 nan 8.230 nan 0.000 0.433 127 V N 0.216 119.822 119.914 -0.515 0.000 2.295 127 V HA -0.315 3.764 4.120 -0.068 0.000 0.246 127 V C 2.881 178.918 176.094 -0.096 0.000 1.049 127 V CA 1.865 64.036 62.300 -0.215 0.000 1.024 127 V CB -0.910 30.827 31.823 -0.144 0.000 0.648 127 V HN 0.482 nan 8.190 nan 0.000 0.447 128 Q N -0.628 119.051 119.800 -0.203 0.000 2.096 128 Q HA -0.292 4.007 4.340 -0.068 0.000 0.204 128 Q C 2.372 178.298 176.000 -0.124 0.000 0.982 128 Q CA 2.003 57.721 55.803 -0.142 0.000 0.850 128 Q CB -0.591 28.047 28.738 -0.167 0.000 0.901 128 Q HN 0.807 nan 8.270 nan 0.000 0.422 129 K N -1.056 119.190 120.400 -0.258 0.000 2.032 129 K HA -0.191 4.088 4.320 -0.068 0.000 0.209 129 K C 1.858 178.505 176.600 0.078 0.000 1.048 129 K CA 1.856 58.044 56.287 -0.166 0.000 0.927 129 K CB -0.188 32.112 32.500 -0.332 0.000 0.712 129 K HN 0.426 nan 8.250 nan 0.000 0.441 130 W N 1.843 123.049 121.300 -0.157 0.000 2.436 130 W HA -0.031 4.589 4.660 -0.066 0.000 0.284 130 W C 1.911 178.442 176.519 0.019 0.000 1.225 130 W CA 0.331 57.562 57.345 -0.190 0.000 1.271 130 W CB -0.529 28.623 29.460 -0.514 0.000 1.114 130 W HN 0.200 nan 8.180 nan 0.000 0.559 131 E N 0.096 120.533 120.200 0.393 0.000 2.204 131 E HA -0.147 4.163 4.350 -0.068 0.000 0.195 131 E C 1.738 178.412 176.600 0.124 0.000 0.990 131 E CA 1.014 57.585 56.400 0.284 0.000 0.821 131 E CB -0.250 29.523 29.700 0.122 0.000 0.750 131 E HN 0.387 nan 8.360 nan 0.000 0.477 132 R N -0.051 120.494 120.500 0.075 0.000 2.334 132 R HA 0.110 4.410 4.340 -0.068 0.000 0.216 132 R C 0.101 176.407 176.300 0.011 0.000 0.905 132 R CA -0.360 55.754 56.100 0.023 0.000 1.064 132 R CB 0.302 30.597 30.300 -0.008 0.000 1.046 132 R HN -0.053 nan 8.270 nan 0.000 0.508 133 L N 1.645 122.878 121.223 0.017 0.000 2.439 133 L HA 0.045 4.344 4.340 -0.068 0.000 0.269 133 L C 0.446 177.298 176.870 -0.031 0.000 1.179 133 L CA 0.298 55.120 54.840 -0.029 0.000 0.828 133 L CB 0.258 42.270 42.059 -0.078 0.000 1.106 133 L HN 0.089 nan 8.230 nan 0.000 0.467 134 N N 1.493 120.167 118.700 -0.043 0.000 2.408 134 N HA 0.195 4.894 4.740 -0.068 0.000 0.260 134 N C 0.824 176.304 175.510 -0.050 0.000 1.242 134 N CA 0.274 53.302 53.050 -0.037 0.000 0.959 134 N CB 0.859 39.326 38.487 -0.032 0.000 1.201 134 N HN 0.697 nan 8.380 nan 0.000 0.511 135 A N 0.647 123.443 122.820 -0.040 0.000 1.948 135 A HA -0.201 4.079 4.320 -0.068 0.000 0.220 135 A C 1.660 179.211 177.584 -0.055 0.000 1.177 135 A CA 2.432 54.441 52.037 -0.046 0.000 0.636 135 A CB -1.353 17.628 19.000 -0.032 0.000 0.815 135 A HN 0.850 nan 8.150 nan 0.000 0.449 136 D N -0.333 120.041 120.400 -0.043 0.000 2.338 136 D HA 0.343 4.942 4.640 -0.068 0.000 0.239 136 D C 0.500 176.777 176.300 -0.038 0.000 1.095 136 D CA 0.735 54.715 54.000 -0.033 0.000 0.888 136 D CB -0.225 40.563 40.800 -0.019 0.000 0.899 136 D HN 0.751 nan 8.370 nan 0.000 0.525 137 E N -0.593 119.561 120.200 -0.077 0.000 2.281 137 E HA 0.532 4.842 4.350 -0.068 0.000 0.262 137 E C -0.076 176.433 176.600 -0.151 0.000 0.933 137 E CA -0.831 55.499 56.400 -0.118 0.000 0.809 137 E CB 1.826 31.438 29.700 -0.147 0.000 1.242 137 E HN 0.651 nan 8.360 nan 0.000 0.418 138 H N -0.299 118.640 119.070 -0.219 0.000 2.906 138 H HA 0.583 5.101 4.556 -0.064 0.000 0.337 138 H C -0.883 174.265 175.328 -0.300 0.000 1.257 138 H CA -1.027 54.830 56.048 -0.318 0.000 1.192 138 H CB 0.776 30.350 29.762 -0.313 0.000 1.912 138 H HN 0.332 nan 8.280 nan 0.000 0.573 139 I N 1.165 121.577 120.570 -0.263 0.000 2.378 139 I HA 0.129 4.258 4.170 -0.068 0.000 0.291 139 I C -0.285 175.732 176.117 -0.165 0.000 0.992 139 I CA -0.515 60.556 61.300 -0.382 0.000 1.154 139 I CB 1.850 39.358 38.000 -0.821 0.000 1.315 139 I HN 0.467 nan 8.210 nan 0.000 0.448 140 E N 5.381 125.520 120.200 -0.102 0.000 2.001 140 E HA 0.134 4.444 4.350 -0.068 0.000 0.279 140 E C 0.636 177.197 176.600 -0.065 0.000 1.045 140 E CA -0.285 56.081 56.400 -0.057 0.000 0.833 140 E CB 1.466 31.164 29.700 -0.003 0.000 1.077 140 E HN 0.447 nan 8.360 nan 0.000 0.397 141 V N 5.510 125.311 119.914 -0.188 0.000 2.244 141 V HA -0.166 3.914 4.120 -0.068 0.000 0.244 141 V C -0.905 175.210 176.094 0.036 0.000 1.042 141 V CA 1.623 63.859 62.300 -0.106 0.000 1.006 141 V CB -1.084 30.553 31.823 -0.309 0.000 0.641 141 V HN 0.595 nan 8.190 nan 0.000 0.446 142 P HA -0.116 nan 4.420 nan 0.000 0.217 142 P C 1.361 178.686 177.300 0.041 0.000 1.150 142 P CA 1.300 64.408 63.100 0.013 0.000 0.832 142 P CB 0.049 31.723 31.700 -0.043 0.000 0.787 143 E N -0.013 120.209 120.200 0.037 0.000 2.058 143 E HA -0.172 4.138 4.350 -0.068 0.000 0.194 143 E C 1.844 178.500 176.600 0.093 0.000 0.997 143 E CA 1.368 57.798 56.400 0.050 0.000 0.801 143 E CB -0.912 28.811 29.700 0.038 0.000 0.746 143 E HN 0.215 nan 8.360 nan 0.000 0.450 144 D N -0.737 119.767 120.400 0.172 0.000 2.183 144 D HA -0.069 4.531 4.640 -0.068 0.000 0.203 144 D C 1.670 178.114 176.300 0.241 0.000 0.969 144 D CA 0.728 54.902 54.000 0.289 0.000 0.842 144 D CB 0.012 41.106 40.800 0.491 0.000 0.957 144 D HN 0.114 nan 8.370 nan 0.000 0.484 145 M N 0.050 119.765 119.600 0.191 0.000 2.229 145 M HA -0.055 4.385 4.480 -0.068 0.000 0.264 145 M C 2.000 178.374 176.300 0.124 0.000 1.063 145 M CA 0.967 56.360 55.300 0.156 0.000 1.114 145 M CB -1.032 31.652 32.600 0.139 0.000 1.387 145 M HN -0.086 nan 8.290 nan 0.000 0.420 146 T N 0.196 114.808 114.554 0.097 0.000 2.857 146 T HA -0.045 4.264 4.350 -0.068 0.000 0.266 146 T C 1.987 176.715 174.700 0.047 0.000 1.048 146 T CA 0.920 63.079 62.100 0.097 0.000 1.139 146 T CB -0.057 68.867 68.868 0.094 0.000 0.874 146 T HN 0.351 nan 8.240 nan 0.000 0.455 147 R N 0.486 120.961 120.500 -0.041 0.000 2.096 147 R HA -0.097 4.202 4.340 -0.068 0.000 0.240 147 R C 2.434 178.612 176.300 -0.203 0.000 1.139 147 R CA 1.422 57.369 56.100 -0.255 0.000 0.952 147 R CB -0.663 29.260 30.300 -0.629 0.000 0.854 147 R HN 0.301 nan 8.270 nan 0.000 0.436 148 L N 0.717 121.946 121.223 0.010 0.000 2.017 148 L HA -0.175 4.125 4.340 -0.068 0.000 0.208 148 L C 2.470 179.432 176.870 0.153 0.000 1.073 148 L CA 2.320 57.259 54.840 0.166 0.000 0.745 148 L CB -0.576 41.612 42.059 0.216 0.000 0.894 148 L HN 0.299 nan 8.230 nan 0.000 0.432 149 T N -2.606 112.042 114.554 0.156 0.000 2.857 149 T HA -0.119 4.191 4.350 -0.068 0.000 0.266 149 T C 1.998 176.837 174.700 0.231 0.000 1.048 149 T CA 1.313 63.538 62.100 0.209 0.000 1.139 149 T CB -0.840 68.156 68.868 0.213 0.000 0.874 149 T HN 0.366 nan 8.240 nan 0.000 0.455 150 L N 1.117 122.449 121.223 0.181 0.000 2.013 150 L HA -0.134 4.165 4.340 -0.068 0.000 0.212 150 L C 2.656 179.701 176.870 0.291 0.000 1.073 150 L CA 1.953 56.883 54.840 0.151 0.000 0.753 150 L CB -0.664 41.367 42.059 -0.046 0.000 0.890 150 L HN 0.220 nan 8.230 nan 0.000 0.432 151 D N -1.062 119.481 120.400 0.239 0.000 2.144 151 D HA -0.136 4.463 4.640 -0.068 0.000 0.200 151 D C 2.185 178.625 176.300 0.232 0.000 0.978 151 D CA 1.412 55.583 54.000 0.285 0.000 0.833 151 D CB -0.146 40.748 40.800 0.155 0.000 0.961 151 D HN 0.227 nan 8.370 nan 0.000 0.470 152 T N 0.380 115.071 114.554 0.228 0.000 2.708 152 T HA -0.062 4.247 4.350 -0.068 0.000 0.266 152 T C 2.133 177.020 174.700 0.311 0.000 1.037 152 T CA 0.653 62.895 62.100 0.237 0.000 1.146 152 T CB -0.188 68.824 68.868 0.240 0.000 0.865 152 T HN 0.150 nan 8.240 nan 0.000 0.435 153 I N 1.158 121.934 120.570 0.343 0.000 2.353 153 I HA -0.035 4.095 4.170 -0.068 0.000 0.248 153 I C 2.873 179.187 176.117 0.329 0.000 1.119 153 I CA 0.970 62.447 61.300 0.294 0.000 1.417 153 I CB -0.710 37.434 38.000 0.240 0.000 1.078 153 I HN 0.299 nan 8.210 nan 0.000 0.421 154 G N 1.121 110.161 108.800 0.400 0.000 2.491 154 G HA2 -0.239 3.680 3.960 -0.068 0.000 0.218 154 G HA3 -0.239 3.680 3.960 -0.068 0.000 0.218 154 G C 1.709 176.564 174.900 -0.076 0.000 1.180 154 G CA 0.589 45.835 45.100 0.244 0.000 0.774 154 G HN 0.254 nan 8.290 nan 0.000 0.562 155 L N -0.198 121.005 121.223 -0.033 0.000 2.027 155 L HA -0.086 4.213 4.340 -0.068 0.000 0.206 155 L C 2.966 179.861 176.870 0.042 0.000 1.074 155 L CA 1.155 55.958 54.840 -0.061 0.000 0.745 155 L CB -0.285 41.769 42.059 -0.008 0.000 0.898 155 L HN 0.306 nan 8.230 nan 0.000 0.433 156 C N -0.752 118.631 119.300 0.137 0.000 2.464 156 C HA 0.003 4.422 4.460 -0.068 0.000 0.278 156 C C 2.706 177.750 174.990 0.090 0.000 1.375 156 C CA 0.551 59.662 59.018 0.155 0.000 1.761 156 C CB -1.219 26.670 27.740 0.250 0.000 1.944 156 C HN 0.695 nan 8.230 nan 0.000 0.509 157 G N 0.516 109.415 108.800 0.164 0.000 2.404 157 G HA2 0.020 3.940 3.960 -0.068 0.000 0.213 157 G HA3 0.020 3.940 3.960 -0.068 0.000 0.213 157 G C 0.785 175.932 174.900 0.411 0.000 1.189 157 G CA 1.201 46.472 45.100 0.285 0.000 0.796 157 G HN 0.586 nan 8.290 nan 0.000 0.532 158 F N -1.755 118.209 119.950 0.024 0.000 2.790 158 F HA 0.419 4.905 4.527 -0.068 0.000 0.347 158 F C -0.029 175.762 175.800 -0.014 0.000 1.252 158 F CA -1.746 56.250 58.000 -0.006 0.000 1.109 158 F CB -1.482 37.489 39.000 -0.050 0.000 1.205 158 F HN 0.209 nan 8.300 nan 0.000 0.510 159 N N 1.123 119.747 118.700 -0.126 0.000 2.727 159 N HA -0.314 4.386 4.740 -0.068 0.000 0.249 159 N C -1.150 174.161 175.510 -0.332 0.000 1.048 159 N CA 0.408 53.352 53.050 -0.177 0.000 0.714 159 N CB -0.739 37.697 38.487 -0.084 0.000 0.959 159 N HN 0.667 nan 8.380 nan 0.000 0.544 160 Y N 0.610 120.420 120.300 -0.818 0.000 2.352 160 Y HA 0.460 4.969 4.550 -0.068 0.000 0.339 160 Y C -0.103 175.285 175.900 -0.853 0.000 0.992 160 Y CA -0.792 56.721 58.100 -0.979 0.000 1.100 160 Y CB 0.957 38.383 38.460 -1.723 0.000 1.192 160 Y HN -0.022 nan 8.280 nan 0.000 0.458 161 R N 5.914 125.721 120.500 -1.155 0.000 2.215 161 R HA 0.196 4.495 4.340 -0.068 0.000 0.336 161 R C -0.159 175.679 176.300 -0.770 0.000 0.996 161 R CA -0.310 55.340 56.100 -0.749 0.000 0.847 161 R CB 0.411 30.432 30.300 -0.465 0.000 1.127 161 R HN 0.745 nan 8.270 nan 0.000 0.465 162 F N 1.173 120.955 119.950 -0.280 0.000 2.407 162 F HA -0.047 4.440 4.527 -0.066 0.000 0.299 162 F C 0.894 176.686 175.800 -0.015 0.000 1.097 162 F CA 0.175 58.091 58.000 -0.139 0.000 1.422 162 F CB -0.064 38.898 39.000 -0.063 0.000 1.067 162 F HN 0.523 nan 8.300 nan 0.000 0.539 163 N N 0.138 118.918 118.700 0.132 0.000 2.727 163 N HA -0.202 4.498 4.740 -0.068 0.000 0.249 163 N C 1.055 176.712 175.510 0.245 0.000 1.048 163 N CA 0.841 54.016 53.050 0.209 0.000 0.714 163 N CB -1.407 37.122 38.487 0.070 0.000 0.959 163 N HN 0.148 nan 8.380 nan 0.000 0.544 164 S N -0.980 114.771 115.700 0.085 0.000 2.442 164 S HA -0.015 4.415 4.470 -0.068 0.000 0.236 164 S C 1.152 175.645 174.600 -0.179 0.000 1.007 164 S CA 0.590 58.733 58.200 -0.094 0.000 0.965 164 S CB -0.070 62.962 63.200 -0.281 0.000 0.773 164 S HN 0.419 nan 8.310 nan 0.000 0.504 165 F N -0.269 119.737 119.950 0.094 0.000 2.731 165 F HA 0.257 4.743 4.527 -0.069 0.000 0.304 165 F C 0.618 176.294 175.800 -0.207 0.000 1.133 165 F CA -0.236 57.725 58.000 -0.065 0.000 1.380 165 F CB -0.387 38.520 39.000 -0.155 0.000 1.079 165 F HN 0.211 nan 8.300 nan 0.000 0.550 166 Y N 0.208 120.592 120.300 0.141 0.000 2.531 166 Y HA 0.265 4.775 4.550 -0.067 0.000 0.249 166 Y C 0.724 176.664 175.900 0.067 0.000 1.168 166 Y CA -0.525 57.632 58.100 0.095 0.000 1.226 166 Y CB 0.241 38.742 38.460 0.068 0.000 1.177 166 Y HN -0.084 nan 8.280 nan 0.000 0.527 167 R N -2.203 118.392 120.500 0.158 0.000 2.716 167 R HA 0.333 4.633 4.340 -0.068 0.000 0.271 167 R C -0.762 175.578 176.300 0.066 0.000 1.028 167 R CA -0.682 55.483 56.100 0.109 0.000 0.883 167 R CB 0.875 31.244 30.300 0.115 0.000 1.250 167 R HN -0.127 nan 8.270 nan 0.000 0.465 168 D N 0.313 120.743 120.400 0.050 0.000 2.216 168 D HA -0.032 4.568 4.640 -0.068 0.000 0.208 168 D C -0.292 176.023 176.300 0.025 0.000 0.960 168 D CA 1.322 55.342 54.000 0.033 0.000 0.861 168 D CB 0.470 41.285 40.800 0.025 0.000 0.985 168 D HN 0.354 nan 8.370 nan 0.000 0.493 169 Q N 1.081 120.898 119.800 0.029 0.000 2.325 169 Q HA 0.306 4.606 4.340 -0.068 0.000 0.262 169 Q C -2.438 173.583 176.000 0.035 0.000 0.968 169 Q CA -1.716 54.100 55.803 0.022 0.000 0.877 169 Q CB 1.983 30.730 28.738 0.015 0.000 1.253 169 Q HN -0.065 nan 8.270 nan 0.000 0.448 170 P HA -0.099 nan 4.420 nan 0.000 0.268 170 P C -0.754 176.612 177.300 0.110 0.000 1.208 170 P CA -0.142 62.989 63.100 0.053 0.000 0.777 170 P CB 0.404 32.108 31.700 0.007 0.000 0.875 171 H N 3.968 123.086 119.070 0.081 0.000 3.177 171 H HA -0.087 4.428 4.556 -0.068 0.000 0.313 171 H C -1.064 174.342 175.328 0.130 0.000 0.983 171 H CA -0.337 55.808 56.048 0.161 0.000 1.358 171 H CB 0.357 30.321 29.762 0.337 0.000 1.294 171 H HN 0.349 nan 8.280 nan 0.000 0.587 172 P HA -0.204 nan 4.420 nan 0.000 0.219 172 P C 1.346 178.784 177.300 0.230 0.000 1.146 172 P CA 1.138 64.291 63.100 0.088 0.000 0.808 172 P CB -0.125 31.571 31.700 -0.007 0.000 0.779 173 F N 0.859 121.057 119.950 0.412 0.000 2.069 173 F HA -0.181 4.305 4.527 -0.068 0.000 0.298 173 F C 2.220 178.019 175.800 -0.001 0.000 1.113 173 F CA 1.518 59.650 58.000 0.220 0.000 1.214 173 F CB -0.836 38.362 39.000 0.330 0.000 0.978 173 F HN -0.285 nan 8.300 nan 0.000 0.474 174 I N -0.357 120.282 120.570 0.115 0.000 2.208 174 I HA -0.343 3.787 4.170 -0.068 0.000 0.245 174 I C 2.288 178.306 176.117 -0.166 0.000 1.097 174 I CA 1.801 63.004 61.300 -0.161 0.000 1.363 174 I CB -0.920 36.949 38.000 -0.217 0.000 1.051 174 I HN 0.183 nan 8.210 nan 0.000 0.413 175 T N 0.103 114.615 114.554 -0.071 0.000 2.652 175 T HA -0.186 4.124 4.350 -0.068 0.000 0.267 175 T C 2.127 176.745 174.700 -0.138 0.000 1.039 175 T CA 1.993 64.045 62.100 -0.080 0.000 1.153 175 T CB -0.209 68.638 68.868 -0.034 0.000 0.863 175 T HN 0.300 nan 8.240 nan 0.000 0.428 176 S N 0.877 116.473 115.700 -0.173 0.000 2.368 176 S HA -0.020 4.409 4.470 -0.068 0.000 0.225 176 S C 2.036 176.421 174.600 -0.358 0.000 1.030 176 S CA 1.044 59.101 58.200 -0.239 0.000 0.999 176 S CB -0.376 62.674 63.200 -0.251 0.000 0.844 176 S HN 0.392 nan 8.310 nan 0.000 0.459 177 M N 1.100 120.399 119.600 -0.502 0.000 2.086 177 M HA -0.118 4.322 4.480 -0.068 0.000 0.261 177 M C 1.978 178.058 176.300 -0.366 0.000 1.067 177 M CA 1.519 56.484 55.300 -0.558 0.000 1.116 177 M CB -0.338 31.875 32.600 -0.646 0.000 1.348 177 M HN 0.179 nan 8.290 nan 0.000 0.407 178 V N 0.102 119.861 119.914 -0.258 0.000 2.343 178 V HA -0.283 3.797 4.120 -0.068 0.000 0.247 178 V C 2.379 178.409 176.094 -0.107 0.000 1.051 178 V CA 2.116 64.335 62.300 -0.135 0.000 1.036 178 V CB -0.863 30.907 31.823 -0.089 0.000 0.654 178 V HN 0.520 nan 8.190 nan 0.000 0.451 179 R N 0.114 120.540 120.500 -0.123 0.000 2.081 179 R HA -0.151 4.149 4.340 -0.068 0.000 0.235 179 R C 2.295 178.555 176.300 -0.066 0.000 1.131 179 R CA 1.686 57.739 56.100 -0.079 0.000 0.960 179 R CB -0.486 29.771 30.300 -0.072 0.000 0.856 179 R HN 0.489 nan 8.270 nan 0.000 0.436 180 A N 0.779 123.507 122.820 -0.154 0.000 1.902 180 A HA -0.155 4.124 4.320 -0.068 0.000 0.217 180 A C 2.005 179.544 177.584 -0.075 0.000 1.181 180 A CA 1.198 53.162 52.037 -0.122 0.000 0.623 180 A CB -0.642 18.005 19.000 -0.587 0.000 0.818 180 A HN 0.364 nan 8.150 nan 0.000 0.443 181 L N 0.719 121.834 121.223 -0.180 0.000 2.046 181 L HA -0.102 4.197 4.340 -0.068 0.000 0.208 181 L C 2.406 179.345 176.870 0.115 0.000 1.077 181 L CA 2.797 57.697 54.840 0.101 0.000 0.747 181 L CB -1.252 40.875 42.059 0.112 0.000 0.896 181 L HN 0.585 nan 8.230 nan 0.000 0.432 182 D N -1.189 119.232 120.400 0.034 0.000 2.092 182 D HA -0.306 4.294 4.640 -0.068 0.000 0.193 182 D C 1.960 178.245 176.300 -0.025 0.000 0.994 182 D CA 1.462 55.469 54.000 0.011 0.000 0.828 182 D CB -0.575 40.217 40.800 -0.013 0.000 0.963 182 D HN 0.566 nan 8.370 nan 0.000 0.450 183 E N 0.332 120.497 120.200 -0.059 0.000 2.051 183 E HA 0.047 4.357 4.350 -0.068 0.000 0.192 183 E C 2.212 178.652 176.600 -0.266 0.000 0.991 183 E CA 1.916 58.203 56.400 -0.190 0.000 0.799 183 E CB -0.528 29.015 29.700 -0.261 0.000 0.748 183 E HN 0.458 nan 8.360 nan 0.000 0.449 184 A N 0.465 123.211 122.820 -0.124 0.000 1.933 184 A HA -0.162 4.118 4.320 -0.068 0.000 0.218 184 A C 2.195 179.770 177.584 -0.015 0.000 1.175 184 A CA 1.922 53.916 52.037 -0.072 0.000 0.628 184 A CB -0.481 18.712 19.000 0.321 0.000 0.814 184 A HN 0.306 nan 8.150 nan 0.000 0.444 185 M N 0.153 119.783 119.600 0.050 0.000 2.156 185 M HA -0.075 4.364 4.480 -0.068 0.000 0.264 185 M C 1.515 177.813 176.300 -0.002 0.000 1.067 185 M CA 1.076 56.416 55.300 0.066 0.000 1.131 185 M CB -1.590 31.056 32.600 0.076 0.000 1.368 185 M HN 0.395 nan 8.290 nan 0.000 0.416 186 N N 0.780 119.444 118.700 -0.061 0.000 2.289 186 N HA -0.135 4.565 4.740 -0.068 0.000 0.184 186 N C 1.551 176.986 175.510 -0.126 0.000 1.016 186 N CA 0.945 53.946 53.050 -0.081 0.000 0.872 186 N CB -0.309 38.121 38.487 -0.094 0.000 0.973 186 N HN 0.439 nan 8.380 nan 0.000 0.433 187 K N -0.034 120.217 120.400 -0.248 0.000 2.209 187 K HA -0.072 4.207 4.320 -0.068 0.000 0.204 187 K C 0.473 176.993 176.600 -0.134 0.000 1.048 187 K CA 0.279 56.317 56.287 -0.414 0.000 0.940 187 K CB 0.030 31.865 32.500 -1.108 0.000 0.729 187 K HN 0.006 nan 8.250 nan 0.000 0.451 202 K N 1.840 122.253 120.400 0.022 0.000 2.147 202 K HA 0.017 4.297 4.320 -0.068 0.000 0.205 202 K C 2.014 178.687 176.600 0.120 0.000 1.049 202 K CA 1.038 57.378 56.287 0.089 0.000 0.936 202 K CB 0.185 32.716 32.500 0.052 0.000 0.722 202 K HN 0.122 nan 8.250 nan 0.000 0.446 203 R N 1.159 121.700 120.500 0.068 0.000 2.073 203 R HA -0.163 4.136 4.340 -0.068 0.000 0.229 203 R C 2.294 178.628 176.300 0.056 0.000 1.120 203 R CA 1.556 57.688 56.100 0.053 0.000 0.967 203 R CB -0.008 30.309 30.300 0.029 0.000 0.862 203 R HN 0.081 nan 8.270 nan 0.000 0.436 204 Q N 0.133 119.968 119.800 0.059 0.000 2.084 204 Q HA -0.180 4.119 4.340 -0.068 0.000 0.202 204 Q C 1.755 177.810 176.000 0.091 0.000 0.978 204 Q CA 1.806 57.640 55.803 0.052 0.000 0.844 204 Q CB -0.565 28.196 28.738 0.037 0.000 0.898 204 Q HN 0.337 nan 8.270 nan 0.000 0.426 205 F N 0.773 120.697 119.950 -0.043 0.000 2.091 205 F HA -0.252 4.235 4.527 -0.067 0.000 0.299 205 F C 2.039 177.825 175.800 -0.023 0.000 1.103 205 F CA 1.888 59.863 58.000 -0.041 0.000 1.228 205 F CB -0.392 38.595 39.000 -0.022 0.000 0.984 205 F HN 0.190 nan 8.300 nan 0.000 0.477 206 Q N 0.103 119.913 119.800 0.016 0.000 2.119 206 Q HA -0.220 4.080 4.340 -0.068 0.000 0.201 206 Q C 2.269 178.217 176.000 -0.085 0.000 0.972 206 Q CA 1.650 57.406 55.803 -0.079 0.000 0.847 206 Q CB -0.678 28.063 28.738 0.005 0.000 0.903 206 Q HN 0.652 nan 8.270 nan 0.000 0.433 207 E N 0.802 120.975 120.200 -0.044 0.000 2.051 207 E HA -0.192 4.117 4.350 -0.068 0.000 0.192 207 E C 1.066 177.616 176.600 -0.083 0.000 0.991 207 E CA 1.177 57.549 56.400 -0.046 0.000 0.799 207 E CB 0.175 29.861 29.700 -0.022 0.000 0.748 207 E HN 0.218 nan 8.360 nan 0.000 0.449 208 D N 0.342 120.674 120.400 -0.113 0.000 2.219 208 D HA -0.104 4.496 4.640 -0.068 0.000 0.205 208 D C 2.034 178.192 176.300 -0.236 0.000 0.970 208 D CA 0.691 54.590 54.000 -0.170 0.000 0.851 208 D CB -0.061 40.634 40.800 -0.175 0.000 0.943 208 D HN 0.334 nan 8.370 nan 0.000 0.488 209 I N 0.574 120.980 120.570 -0.273 0.000 2.252 209 I HA -0.246 3.884 4.170 -0.068 0.000 0.245 209 I C 2.540 178.586 176.117 -0.117 0.000 1.102 209 I CA 0.794 61.955 61.300 -0.231 0.000 1.385 209 I CB -0.055 37.780 38.000 -0.275 0.000 1.064 209 I HN -0.123 nan 8.210 nan 0.000 0.414 210 K N 0.446 120.789 120.400 -0.094 0.000 2.097 210 K HA -0.091 4.189 4.320 -0.068 0.000 0.205 210 K C 2.010 178.595 176.600 -0.026 0.000 1.050 210 K CA 1.164 57.423 56.287 -0.047 0.000 0.938 210 K CB -0.605 31.873 32.500 -0.036 0.000 0.718 210 K HN 0.252 nan 8.250 nan 0.000 0.442 211 V N 1.239 121.130 119.914 -0.040 0.000 2.287 211 V HA -0.318 3.762 4.120 -0.068 0.000 0.248 211 V C 2.501 178.630 176.094 0.058 0.000 1.053 211 V CA 2.586 64.888 62.300 0.003 0.000 1.027 211 V CB -0.493 31.313 31.823 -0.027 0.000 0.646 211 V HN 0.477 nan 8.190 nan 0.000 0.447 212 M N -0.154 119.424 119.600 -0.037 0.000 2.067 212 M HA -0.158 4.281 4.480 -0.068 0.000 0.260 212 M C 2.196 178.591 176.300 0.158 0.000 1.069 212 M CA 1.883 57.221 55.300 0.062 0.000 1.117 212 M CB -0.700 31.791 32.600 -0.182 0.000 1.334 212 M HN 0.380 nan 8.290 nan 0.000 0.407 213 N N 0.730 119.454 118.700 0.040 0.000 2.120 213 N HA -0.156 4.543 4.740 -0.068 0.000 0.188 213 N C 1.242 176.750 175.510 -0.003 0.000 1.024 213 N CA 1.349 54.396 53.050 -0.006 0.000 0.852 213 N CB -0.706 37.756 38.487 -0.040 0.000 1.003 213 N HN 0.295 nan 8.380 nan 0.000 0.424 214 D N 0.671 121.082 120.400 0.018 0.000 2.104 214 D HA -0.128 4.471 4.640 -0.068 0.000 0.194 214 D C 2.055 178.369 176.300 0.023 0.000 0.994 214 D CA 0.558 54.568 54.000 0.017 0.000 0.830 214 D CB -0.367 40.449 40.800 0.026 0.000 0.959 214 D HN 0.133 nan 8.370 nan 0.000 0.452 215 L N 0.518 121.783 121.223 0.070 0.000 2.005 215 L HA -0.129 4.171 4.340 -0.068 0.000 0.207 215 L C 2.277 179.109 176.870 -0.063 0.000 1.072 215 L CA 1.398 56.253 54.840 0.024 0.000 0.744 215 L CB -0.598 41.517 42.059 0.093 0.000 0.895 215 L HN -0.113 nan 8.230 nan 0.000 0.433 216 V N 0.069 119.944 119.914 -0.065 0.000 2.343 216 V HA -0.270 3.809 4.120 -0.068 0.000 0.247 216 V C 2.300 178.318 176.094 -0.125 0.000 1.051 216 V CA 1.871 64.062 62.300 -0.182 0.000 1.036 216 V CB -0.914 30.766 31.823 -0.238 0.000 0.654 216 V HN 0.453 nan 8.190 nan 0.000 0.451 217 D N -0.028 120.317 120.400 -0.091 0.000 2.149 217 D HA -0.160 4.440 4.640 -0.068 0.000 0.198 217 D C 2.285 178.554 176.300 -0.052 0.000 0.990 217 D CA 1.606 55.558 54.000 -0.080 0.000 0.839 217 D CB -0.224 40.534 40.800 -0.071 0.000 0.948 217 D HN 0.344 nan 8.370 nan 0.000 0.460 218 K N 0.353 120.731 120.400 -0.037 0.000 2.026 218 K HA -0.092 4.187 4.320 -0.068 0.000 0.208 218 K C 2.343 178.935 176.600 -0.014 0.000 1.048 218 K CA 0.648 56.923 56.287 -0.020 0.000 0.929 218 K CB -0.840 31.654 32.500 -0.011 0.000 0.713 218 K HN 0.208 nan 8.250 nan 0.000 0.439 219 I N 0.569 121.129 120.570 -0.017 0.000 2.286 219 I HA -0.161 3.968 4.170 -0.068 0.000 0.248 219 I C 2.312 178.442 176.117 0.022 0.000 1.115 219 I CA 1.407 62.719 61.300 0.021 0.000 1.392 219 I CB -0.268 37.786 38.000 0.089 0.000 1.065 219 I HN 0.214 nan 8.210 nan 0.000 0.418 220 I N 0.355 120.923 120.570 -0.005 0.000 2.142 220 I HA -0.313 3.816 4.170 -0.068 0.000 0.240 220 I C 2.765 178.876 176.117 -0.010 0.000 1.078 220 I CA 1.406 62.699 61.300 -0.012 0.000 1.343 220 I CB -0.573 37.400 38.000 -0.045 0.000 1.046 220 I HN 0.199 nan 8.210 nan 0.000 0.405 221 A N 0.739 123.550 122.820 -0.016 0.000 1.865 221 A HA -0.275 4.005 4.320 -0.068 0.000 0.217 221 A C 1.972 179.554 177.584 -0.005 0.000 1.191 221 A CA 2.282 54.312 52.037 -0.012 0.000 0.623 221 A CB -0.777 18.215 19.000 -0.014 0.000 0.826 221 A HN 0.375 nan 8.150 nan 0.000 0.444 222 D N -0.787 119.613 120.400 -0.000 0.000 2.133 222 D HA -0.197 4.403 4.640 -0.068 0.000 0.195 222 D C 2.064 178.365 176.300 0.002 0.000 0.997 222 D CA 1.822 55.824 54.000 0.003 0.000 0.840 222 D CB -0.315 40.491 40.800 0.010 0.000 0.947 222 D HN 0.442 nan 8.370 nan 0.000 0.452 223 R N 1.267 121.770 120.500 0.006 0.000 2.075 223 R HA -0.032 4.267 4.340 -0.068 0.000 0.232 223 R C 1.913 178.213 176.300 -0.001 0.000 1.126 223 R CA 1.331 57.434 56.100 0.005 0.000 0.963 223 R CB -0.059 30.249 30.300 0.014 0.000 0.858 223 R HN 0.058 nan 8.270 nan 0.000 0.435 224 K N -0.354 120.045 120.400 -0.001 0.000 2.148 224 K HA 0.014 4.293 4.320 -0.068 0.000 0.204 224 K C 2.020 178.617 176.600 -0.004 0.000 1.050 224 K CA 1.150 57.435 56.287 -0.003 0.000 0.942 224 K CB -0.123 32.374 32.500 -0.004 0.000 0.724 224 K HN 0.254 nan 8.250 nan 0.000 0.446 225 A N 1.539 124.356 122.820 -0.004 0.000 1.845 225 A HA -0.207 4.072 4.320 -0.068 0.000 0.215 225 A C 2.232 179.813 177.584 -0.005 0.000 1.195 225 A CA 2.284 54.318 52.037 -0.004 0.000 0.616 225 A CB -0.912 18.086 19.000 -0.004 0.000 0.832 225 A HN 0.391 nan 8.150 nan 0.000 0.443 226 S N -1.382 114.315 115.700 -0.006 0.000 2.419 226 S HA 0.223 4.653 4.470 -0.068 0.000 0.233 226 S C 1.674 176.268 174.600 -0.009 0.000 1.016 226 S CA 1.522 59.718 58.200 -0.008 0.000 0.974 226 S CB -0.794 62.400 63.200 -0.009 0.000 0.786 226 S HN 2.125 nan 8.310 nan 0.000 0.492 227 G N 1.753 110.548 108.800 -0.009 0.000 2.148 227 G HA2 -0.311 3.608 3.960 -0.068 0.000 0.254 227 G HA3 -0.311 3.608 3.960 -0.068 0.000 0.254 227 G C -0.171 174.720 174.900 -0.014 0.000 0.981 227 G CA 0.356 45.450 45.100 -0.010 0.000 0.670 227 G HN 1.008 nan 8.290 nan 0.000 0.528 228 E N 0.396 120.586 120.200 -0.015 0.000 2.373 228 E HA 0.458 4.767 4.350 -0.068 0.000 0.267 228 E C -0.431 176.153 176.600 -0.026 0.000 1.032 228 E CA -0.404 55.983 56.400 -0.021 0.000 0.889 228 E CB 0.754 30.441 29.700 -0.022 0.000 0.984 228 E HN 0.219 nan 8.360 nan 0.000 0.425 229 Q N 2.195 121.976 119.800 -0.033 0.000 2.340 229 Q HA 0.338 4.637 4.340 -0.068 0.000 0.259 229 Q C -0.804 175.162 176.000 -0.056 0.000 0.964 229 Q CA -0.440 55.335 55.803 -0.046 0.000 0.900 229 Q CB 1.856 30.568 28.738 -0.044 0.000 1.228 229 Q HN 0.510 nan 8.270 nan 0.000 0.449 230 S N 0.872 116.529 115.700 -0.071 0.000 2.801 230 S HA 0.355 4.784 4.470 -0.068 0.000 0.312 230 S C 0.081 174.617 174.600 -0.107 0.000 1.112 230 S CA -0.666 57.494 58.200 -0.068 0.000 0.943 230 S CB 0.844 64.018 63.200 -0.044 0.000 1.269 230 S HN 0.459 nan 8.310 nan 0.000 0.558 231 D N 1.793 122.151 120.400 -0.070 0.000 2.336 231 D HA 0.115 4.714 4.640 -0.068 0.000 0.228 231 D C -0.233 176.085 176.300 0.030 0.000 1.120 231 D CA 0.171 54.127 54.000 -0.073 0.000 0.839 231 D CB -0.184 40.596 40.800 -0.034 0.000 0.932 231 D HN 0.489 nan 8.370 nan 0.000 0.509 232 D N -0.832 119.570 120.400 0.005 0.000 2.387 232 D HA 0.092 4.692 4.640 -0.068 0.000 0.255 232 D C 1.502 177.862 176.300 0.101 0.000 1.081 232 D CA -0.735 53.347 54.000 0.136 0.000 0.994 232 D CB 1.125 41.983 40.800 0.097 0.000 1.127 232 D HN -0.118 nan 8.370 nan 0.000 0.513 233 L N -0.433 120.913 121.223 0.206 0.000 2.131 233 L HA -0.138 4.161 4.340 -0.068 0.000 0.210 233 L C 2.289 179.286 176.870 0.212 0.000 1.092 233 L CA 0.645 55.642 54.840 0.260 0.000 0.759 233 L CB -0.462 41.645 42.059 0.081 0.000 0.903 233 L HN 0.368 nan 8.230 nan 0.000 0.435 234 L N -0.630 120.691 121.223 0.163 0.000 2.042 234 L HA -0.209 4.090 4.340 -0.068 0.000 0.210 234 L C 2.398 179.300 176.870 0.053 0.000 1.076 234 L CA 2.104 57.015 54.840 0.117 0.000 0.749 234 L CB -0.846 41.290 42.059 0.129 0.000 0.893 234 L HN 0.152 nan 8.230 nan 0.000 0.432 235 T N -1.381 113.157 114.554 -0.027 0.000 2.746 235 T HA -0.191 4.118 4.350 -0.068 0.000 0.267 235 T C 1.647 176.310 174.700 -0.062 0.000 1.039 235 T CA 1.800 63.848 62.100 -0.088 0.000 1.142 235 T CB -0.479 68.281 68.868 -0.180 0.000 0.866 235 T HN 0.577 nan 8.240 nan 0.000 0.444 236 H N 0.619 119.717 119.070 0.046 0.000 2.319 236 H HA 0.030 4.546 4.556 -0.068 0.000 0.299 236 H C 2.356 177.708 175.328 0.040 0.000 1.092 236 H CA 1.450 57.518 56.048 0.033 0.000 1.302 236 H CB -0.183 29.598 29.762 0.032 0.000 1.373 236 H HN 0.240 nan 8.280 nan 0.000 0.497 237 M N -0.025 119.683 119.600 0.179 0.000 2.229 237 M HA -0.109 4.330 4.480 -0.068 0.000 0.264 237 M C 1.828 178.171 176.300 0.073 0.000 1.063 237 M CA 1.142 56.516 55.300 0.123 0.000 1.114 237 M CB 0.031 32.704 32.600 0.122 0.000 1.387 237 M HN 0.251 nan 8.290 nan 0.000 0.420 238 L N -0.181 121.075 121.223 0.054 0.000 2.240 238 L HA -0.135 4.164 4.340 -0.068 0.000 0.211 238 L C 1.571 178.459 176.870 0.030 0.000 1.106 238 L CA 0.625 55.483 54.840 0.031 0.000 0.793 238 L CB -0.471 41.598 42.059 0.017 0.000 0.927 238 L HN 0.310 nan 8.230 nan 0.000 0.446 239 N N -0.153 118.571 118.700 0.039 0.000 2.373 239 N HA 0.050 4.749 4.740 -0.068 0.000 0.181 239 N C 0.763 176.298 175.510 0.043 0.000 1.082 239 N CA 0.324 53.395 53.050 0.035 0.000 0.885 239 N CB 0.190 38.697 38.487 0.034 0.000 0.977 239 N HN 0.157 nan 8.380 nan 0.000 0.462 240 G N 0.327 109.159 108.800 0.055 0.000 2.476 240 G HA2 0.402 4.321 3.960 -0.068 0.000 0.269 240 G HA3 0.402 4.321 3.960 -0.068 0.000 0.269 240 G C -0.226 174.694 174.900 0.033 0.000 1.195 240 G CA -0.275 44.854 45.100 0.048 0.000 0.843 240 G HN -0.123 nan 8.290 nan 0.000 0.545 241 K N 1.183 121.598 120.400 0.026 0.000 2.443 241 K HA 0.200 4.479 4.320 -0.068 0.000 0.252 241 K C -1.284 175.327 176.600 0.018 0.000 0.933 241 K CA -0.868 55.432 56.287 0.021 0.000 0.792 241 K CB 2.627 35.138 32.500 0.019 0.000 1.185 241 K HN 0.630 nan 8.250 nan 0.000 0.425 242 D N 4.163 124.574 120.400 0.019 0.000 2.382 242 D HA 0.041 4.641 4.640 -0.068 0.000 0.259 242 D C -1.233 175.079 176.300 0.021 0.000 1.224 242 D CA -1.634 52.377 54.000 0.018 0.000 0.894 242 D CB 1.047 41.860 40.800 0.021 0.000 1.127 242 D HN 0.124 nan 8.370 nan 0.000 0.487 243 P HA -0.181 nan 4.420 nan 0.000 0.218 243 P C 0.993 178.309 177.300 0.027 0.000 1.146 243 P CA 1.681 64.794 63.100 0.022 0.000 0.813 243 P CB 0.124 31.837 31.700 0.022 0.000 0.778 244 E N 0.405 120.625 120.200 0.033 0.000 2.014 244 E HA -0.126 4.183 4.350 -0.068 0.000 0.190 244 E C 2.011 178.631 176.600 0.035 0.000 0.980 244 E CA 2.082 58.505 56.400 0.038 0.000 0.807 244 E CB -1.957 27.773 29.700 0.049 0.000 0.770 244 E HN 0.442 nan 8.360 nan 0.000 0.451 245 T N -4.048 110.528 114.554 0.035 0.000 3.043 245 T HA 0.343 4.653 4.350 -0.068 0.000 0.263 245 T C 1.998 176.714 174.700 0.027 0.000 1.094 245 T CA 1.394 63.513 62.100 0.032 0.000 1.127 245 T CB 0.134 69.024 68.868 0.036 0.000 0.905 245 T HN 1.597 nan 8.240 nan 0.000 0.490 246 G N 1.405 110.220 108.800 0.025 0.000 2.184 246 G HA2 -0.242 3.678 3.960 -0.068 0.000 0.264 246 G HA3 -0.242 3.678 3.960 -0.068 0.000 0.264 246 G C -0.228 174.684 174.900 0.021 0.000 0.975 246 G CA 0.272 45.384 45.100 0.021 0.000 0.642 246 G HN 0.712 nan 8.290 nan 0.000 0.536 247 E N 1.435 121.649 120.200 0.023 0.000 2.283 247 E HA 0.518 4.828 4.350 -0.068 0.000 0.271 247 E C -2.220 174.394 176.600 0.023 0.000 1.031 247 E CA -1.858 54.556 56.400 0.023 0.000 0.868 247 E CB 1.653 31.368 29.700 0.026 0.000 1.094 247 E HN 0.280 nan 8.360 nan 0.000 0.401 248 P HA 0.180 nan 4.420 nan 0.000 0.281 248 P C -0.548 176.766 177.300 0.024 0.000 1.281 248 P CA -0.558 62.556 63.100 0.023 0.000 0.811 248 P CB 0.816 32.528 31.700 0.021 0.000 1.154 249 L N 1.021 122.260 121.223 0.026 0.000 2.426 249 L HA 0.179 4.479 4.340 -0.068 0.000 0.271 249 L C 1.143 178.023 176.870 0.018 0.000 1.169 249 L CA -0.292 54.563 54.840 0.026 0.000 0.836 249 L CB -0.201 41.876 42.059 0.029 0.000 1.112 249 L HN 0.472 nan 8.230 nan 0.000 0.465 250 D N 0.171 120.581 120.400 0.016 0.000 2.423 250 D HA 0.038 4.637 4.640 -0.068 0.000 0.255 250 D C 0.335 176.627 176.300 -0.014 0.000 1.174 250 D CA -0.566 53.437 54.000 0.005 0.000 1.008 250 D CB 0.680 41.485 40.800 0.008 0.000 1.101 250 D HN 0.356 nan 8.370 nan 0.000 0.516 251 D N -0.591 119.793 120.400 -0.027 0.000 2.178 251 D HA -0.169 4.431 4.640 -0.068 0.000 0.201 251 D C 1.489 177.732 176.300 -0.095 0.000 0.980 251 D CA 1.062 55.031 54.000 -0.051 0.000 0.842 251 D CB -0.063 40.709 40.800 -0.048 0.000 0.948 251 D HN 0.724 nan 8.370 nan 0.000 0.472 252 E N 0.440 120.583 120.200 -0.096 0.000 2.047 252 E HA -0.172 4.137 4.350 -0.068 0.000 0.191 252 E C 1.933 178.409 176.600 -0.207 0.000 0.987 252 E CA 0.691 56.981 56.400 -0.182 0.000 0.799 252 E CB 0.016 29.649 29.700 -0.111 0.000 0.752 252 E HN 0.139 nan 8.360 nan 0.000 0.449 253 N N 0.616 119.295 118.700 -0.035 0.000 2.188 253 N HA -0.148 4.552 4.740 -0.068 0.000 0.184 253 N C 2.088 177.592 175.510 -0.010 0.000 1.018 253 N CA 0.932 54.020 53.050 0.063 0.000 0.858 253 N CB -0.071 38.464 38.487 0.081 0.000 0.989 253 N HN 0.229 nan 8.380 nan 0.000 0.426 254 I N 1.260 121.799 120.570 -0.052 0.000 2.208 254 I HA -0.268 3.862 4.170 -0.068 0.000 0.245 254 I C 2.809 178.839 176.117 -0.146 0.000 1.097 254 I CA 0.870 62.127 61.300 -0.072 0.000 1.363 254 I CB -0.362 37.609 38.000 -0.048 0.000 1.051 254 I HN 0.200 nan 8.210 nan 0.000 0.413 255 R N 0.706 121.088 120.500 -0.196 0.000 2.081 255 R HA -0.225 4.075 4.340 -0.068 0.000 0.235 255 R C 2.330 178.497 176.300 -0.222 0.000 1.131 255 R CA 1.919 57.862 56.100 -0.261 0.000 0.960 255 R CB -0.485 29.619 30.300 -0.327 0.000 0.856 255 R HN 0.271 nan 8.270 nan 0.000 0.436 256 Y N 1.291 121.524 120.300 -0.113 0.000 2.242 256 Y HA -0.126 4.383 4.550 -0.068 0.000 0.291 256 Y C 2.675 178.451 175.900 -0.205 0.000 1.137 256 Y CA 0.961 58.997 58.100 -0.108 0.000 1.181 256 Y CB -0.378 38.043 38.460 -0.065 0.000 0.989 256 Y HN 0.102 nan 8.280 nan 0.000 0.527 257 Q N -0.000 119.710 119.800 -0.150 0.000 2.084 257 Q HA -0.141 4.159 4.340 -0.068 0.000 0.202 257 Q C 2.488 177.877 176.000 -1.017 0.000 0.978 257 Q CA 1.376 56.870 55.803 -0.515 0.000 0.844 257 Q CB -0.630 27.860 28.738 -0.414 0.000 0.898 257 Q HN 0.534 nan 8.270 nan 0.000 0.426 258 I N 0.251 120.453 120.570 -0.613 0.000 2.202 258 I HA -0.260 3.869 4.170 -0.068 0.000 0.242 258 I C 2.252 178.195 176.117 -0.291 0.000 1.091 258 I CA 0.925 61.919 61.300 -0.509 0.000 1.368 258 I CB -0.286 37.413 38.000 -0.501 0.000 1.058 258 I HN 0.106 nan 8.210 nan 0.000 0.410 259 I N 0.305 120.788 120.570 -0.144 0.000 2.264 259 I HA -0.299 3.830 4.170 -0.068 0.000 0.248 259 I C 2.509 178.668 176.117 0.071 0.000 1.111 259 I CA 1.525 62.872 61.300 0.078 0.000 1.382 259 I CB -0.503 37.611 38.000 0.190 0.000 1.060 259 I HN 0.256 nan 8.210 nan 0.000 0.418 260 T N 0.813 115.332 114.554 -0.057 0.000 2.737 260 T HA -0.129 4.181 4.350 -0.068 0.000 0.265 260 T C 1.619 176.329 174.700 0.017 0.000 1.038 260 T CA 1.344 63.421 62.100 -0.039 0.000 1.144 260 T CB -0.273 68.543 68.868 -0.086 0.000 0.866 260 T HN 0.099 nan 8.240 nan 0.000 0.434 261 F N 1.386 121.344 119.950 0.014 0.000 2.126 261 F HA -0.003 4.483 4.527 -0.068 0.000 0.299 261 F C 2.146 177.955 175.800 0.014 0.000 1.096 261 F CA 0.290 58.279 58.000 -0.018 0.000 1.255 261 F CB -1.399 37.599 39.000 -0.004 0.000 0.997 261 F HN 0.130 nan 8.300 nan 0.000 0.479 262 L N -0.676 120.699 121.223 0.254 0.000 2.005 262 L HA -0.220 4.080 4.340 -0.068 0.000 0.207 262 L C 2.536 179.544 176.870 0.229 0.000 1.072 262 L CA 0.809 55.785 54.840 0.228 0.000 0.744 262 L CB -0.650 41.556 42.059 0.247 0.000 0.895 262 L HN 0.033 nan 8.230 nan 0.000 0.433 263 I N 0.208 120.893 120.570 0.191 0.000 2.179 263 I HA -0.260 3.869 4.170 -0.068 0.000 0.242 263 I C 2.724 178.912 176.117 0.118 0.000 1.088 263 I CA 1.792 63.233 61.300 0.235 0.000 1.357 263 I CB -1.395 36.752 38.000 0.245 0.000 1.051 263 I HN 0.217 nan 8.210 nan 0.000 0.409 264 A N 0.271 123.009 122.820 -0.137 0.000 1.970 264 A HA 0.090 4.369 4.320 -0.068 0.000 0.216 264 A C 2.373 179.871 177.584 -0.144 0.000 1.170 264 A CA 1.438 53.215 52.037 -0.432 0.000 0.645 264 A CB -0.913 17.605 19.000 -0.803 0.000 0.816 264 A HN 0.437 nan 8.150 nan 0.000 0.447 265 G N -1.009 107.800 108.800 0.015 0.000 2.719 265 G HA2 0.096 4.015 3.960 -0.068 0.000 0.211 265 G HA3 0.096 4.015 3.960 -0.068 0.000 0.211 265 G C 1.230 176.212 174.900 0.137 0.000 1.140 265 G CA 0.905 46.048 45.100 0.073 0.000 0.790 265 G HN 0.873 nan 8.290 nan 0.000 0.529 266 H N -0.829 118.287 119.070 0.076 0.000 2.343 266 H HA 0.281 4.797 4.556 -0.067 0.000 0.303 266 H C 2.080 177.461 175.328 0.088 0.000 1.068 266 H CA 1.320 57.425 56.048 0.096 0.000 1.359 266 H CB -0.031 29.780 29.762 0.081 0.000 1.402 266 H HN 0.329 nan 8.280 nan 0.000 0.515 267 E N 0.168 119.924 120.200 -0.740 0.000 2.190 267 E HA -0.072 4.237 4.350 -0.068 0.000 0.191 267 E C 2.162 178.677 176.600 -0.141 0.000 0.978 267 E CA 1.093 57.200 56.400 -0.489 0.000 0.839 267 E CB 0.246 29.600 29.700 -0.577 0.000 0.787 267 E HN 0.738 nan 8.360 nan 0.000 0.473 268 T N -1.010 113.500 114.554 -0.075 0.000 2.684 268 T HA -0.152 4.157 4.350 -0.068 0.000 0.267 268 T C 2.054 176.808 174.700 0.091 0.000 1.036 268 T CA 1.766 63.886 62.100 0.033 0.000 1.148 268 T CB -0.733 68.160 68.868 0.041 0.000 0.863 268 T HN -0.031 nan 8.240 nan 0.000 0.436 269 T N 2.365 116.979 114.554 0.101 0.000 2.857 269 T HA -0.055 4.255 4.350 -0.068 0.000 0.266 269 T C 2.539 177.322 174.700 0.138 0.000 1.048 269 T CA 1.503 63.695 62.100 0.153 0.000 1.139 269 T CB -0.519 68.466 68.868 0.195 0.000 0.874 269 T HN 0.718 nan 8.240 nan 0.000 0.455 270 S N 1.337 117.096 115.700 0.099 0.000 2.406 270 S HA 0.058 4.487 4.470 -0.068 0.000 0.228 270 S C 2.414 177.063 174.600 0.081 0.000 1.020 270 S CA 1.008 59.265 58.200 0.095 0.000 0.965 270 S CB -0.983 62.262 63.200 0.075 0.000 0.798 270 S HN 0.478 nan 8.310 nan 0.000 0.488 271 G N 2.132 110.974 108.800 0.071 0.000 2.440 271 G HA2 -0.103 3.817 3.960 -0.068 0.000 0.218 271 G HA3 -0.103 3.817 3.960 -0.068 0.000 0.218 271 G C 1.394 176.437 174.900 0.239 0.000 1.154 271 G CA 0.862 46.016 45.100 0.090 0.000 0.767 271 G HN 0.461 nan 8.290 nan 0.000 0.552 272 L N -0.151 121.230 121.223 0.264 0.000 1.989 272 L HA -0.045 4.254 4.340 -0.068 0.000 0.211 272 L C 2.938 179.970 176.870 0.270 0.000 1.071 272 L CA 1.256 56.278 54.840 0.303 0.000 0.749 272 L CB -0.246 41.950 42.059 0.229 0.000 0.890 272 L HN 0.235 nan 8.230 nan 0.000 0.431 273 L N -0.984 120.357 121.223 0.198 0.000 2.083 273 L HA -0.241 4.058 4.340 -0.068 0.000 0.209 273 L C 2.625 179.602 176.870 0.178 0.000 1.083 273 L CA 1.308 56.254 54.840 0.177 0.000 0.752 273 L CB -0.347 41.803 42.059 0.151 0.000 0.899 273 L HN 0.239 nan 8.230 nan 0.000 0.433 274 S N -0.588 115.193 115.700 0.135 0.000 2.345 274 S HA -0.127 4.303 4.470 -0.068 0.000 0.220 274 S C 1.762 176.370 174.600 0.012 0.000 1.031 274 S CA 1.227 59.475 58.200 0.081 0.000 0.996 274 S CB -0.363 62.789 63.200 -0.081 0.000 0.882 274 S HN 0.210 nan 8.310 nan 0.000 0.445 275 F N 2.030 122.011 119.950 0.052 0.000 2.161 275 F HA -0.085 4.395 4.527 -0.079 0.000 0.300 275 F C 2.544 178.444 175.800 0.166 0.000 1.089 275 F CA 0.672 58.693 58.000 0.035 0.000 1.282 275 F CB -0.982 38.142 39.000 0.206 0.000 1.010 275 F HN 0.177 nan 8.300 nan 0.000 0.485 276 A N -0.268 122.786 122.820 0.390 0.000 1.877 276 A HA -0.166 4.113 4.320 -0.068 0.000 0.216 276 A C 2.132 179.809 177.584 0.156 0.000 1.186 276 A CA 1.612 53.831 52.037 0.303 0.000 0.620 276 A CB -1.125 18.028 19.000 0.256 0.000 0.822 276 A HN 0.341 nan 8.150 nan 0.000 0.443 277 L N -1.509 119.796 121.223 0.137 0.000 2.093 277 L HA -0.114 4.185 4.340 -0.068 0.000 0.208 277 L C 2.268 179.170 176.870 0.054 0.000 1.085 277 L CA 2.256 57.145 54.840 0.081 0.000 0.755 277 L CB -0.853 41.271 42.059 0.109 0.000 0.904 277 L HN 0.545 nan 8.230 nan 0.000 0.435 278 Y N -0.410 119.714 120.300 -0.295 0.000 2.053 278 Y HA -0.344 4.163 4.550 -0.073 0.000 0.277 278 Y C 2.153 177.777 175.900 -0.459 0.000 1.159 278 Y CA 2.249 59.879 58.100 -0.784 0.000 1.125 278 Y CB -0.751 37.020 38.460 -1.147 0.000 0.969 278 Y HN 0.184 nan 8.280 nan 0.000 0.492 279 F N 0.129 119.857 119.950 -0.370 0.000 2.161 279 F HA -0.223 4.266 4.527 -0.062 0.000 0.300 279 F C 2.282 177.715 175.800 -0.612 0.000 1.089 279 F CA 1.453 59.013 58.000 -0.733 0.000 1.282 279 F CB -0.848 37.327 39.000 -1.376 0.000 1.010 279 F HN 0.111 nan 8.300 nan 0.000 0.485 280 L N -0.274 120.836 121.223 -0.188 0.000 2.056 280 L HA -0.164 4.135 4.340 -0.068 0.000 0.207 280 L C 2.500 179.351 176.870 -0.031 0.000 1.078 280 L CA 1.317 56.138 54.840 -0.033 0.000 0.749 280 L CB -0.894 41.192 42.059 0.045 0.000 0.901 280 L HN 0.144 nan 8.230 nan 0.000 0.433 281 V N -3.537 116.337 119.914 -0.067 0.000 2.809 281 V HA -0.097 3.983 4.120 -0.068 0.000 0.256 281 V C 2.050 178.092 176.094 -0.088 0.000 1.080 281 V CA 1.153 63.444 62.300 -0.015 0.000 1.102 281 V CB -0.599 31.267 31.823 0.072 0.000 0.705 281 V HN 0.297 nan 8.190 nan 0.000 0.475 282 K N 1.240 121.502 120.400 -0.230 0.000 2.444 282 K HA 0.210 4.489 4.320 -0.068 0.000 0.193 282 K C 0.231 176.783 176.600 -0.080 0.000 1.024 282 K CA 0.227 56.385 56.287 -0.215 0.000 1.077 282 K CB -0.171 32.074 32.500 -0.425 0.000 0.833 282 K HN 0.591 nan 8.250 nan 0.000 0.517 283 N N 0.889 119.571 118.700 -0.030 0.000 2.711 283 N HA 0.130 4.830 4.740 -0.068 0.000 0.263 283 N C -2.456 173.094 175.510 0.068 0.000 1.667 283 N CA -1.019 52.065 53.050 0.055 0.000 0.785 283 N CB 1.738 40.332 38.487 0.178 0.000 1.231 283 N HN -0.187 nan 8.380 nan 0.000 0.503 284 P HA -0.150 nan 4.420 nan 0.000 0.217 284 P C 0.953 178.295 177.300 0.070 0.000 1.148 284 P CA 1.480 64.583 63.100 0.004 0.000 0.828 284 P CB 0.219 31.869 31.700 -0.084 0.000 0.783 285 H N -1.668 117.468 119.070 0.110 0.000 2.389 285 H HA -0.064 4.453 4.556 -0.066 0.000 0.299 285 H C 1.779 177.192 175.328 0.142 0.000 1.081 285 H CA 0.632 56.743 56.048 0.104 0.000 1.345 285 H CB -0.312 29.504 29.762 0.090 0.000 1.393 285 H HN -0.070 nan 8.280 nan 0.000 0.520 286 V N 0.841 120.950 119.914 0.324 0.000 2.323 286 V HA -0.221 3.859 4.120 -0.068 0.000 0.244 286 V C 2.428 178.735 176.094 0.356 0.000 1.041 286 V CA 1.415 63.946 62.300 0.385 0.000 1.025 286 V CB -0.563 31.537 31.823 0.462 0.000 0.656 286 V HN 0.347 nan 8.190 nan 0.000 0.451 287 L N -0.150 121.232 121.223 0.266 0.000 2.013 287 L HA -0.316 3.983 4.340 -0.068 0.000 0.212 287 L C 2.732 179.732 176.870 0.216 0.000 1.073 287 L CA 2.352 57.330 54.840 0.230 0.000 0.753 287 L CB -0.322 41.846 42.059 0.182 0.000 0.890 287 L HN 0.425 nan 8.230 nan 0.000 0.432 288 Q N -0.242 119.668 119.800 0.184 0.000 2.084 288 Q HA -0.303 3.996 4.340 -0.068 0.000 0.202 288 Q C 2.278 178.339 176.000 0.101 0.000 0.978 288 Q CA 1.981 57.868 55.803 0.140 0.000 0.844 288 Q CB -0.066 28.753 28.738 0.134 0.000 0.898 288 Q HN 0.422 nan 8.270 nan 0.000 0.426 289 K N -0.428 120.018 120.400 0.078 0.000 2.057 289 K HA -0.150 4.130 4.320 -0.068 0.000 0.207 289 K C 1.968 178.551 176.600 -0.028 0.000 1.049 289 K CA 1.124 57.358 56.287 -0.089 0.000 0.931 289 K CB -0.183 32.114 32.500 -0.338 0.000 0.714 289 K HN 0.290 nan 8.250 nan 0.000 0.440 290 A N 1.017 123.974 122.820 0.229 0.000 1.877 290 A HA -0.123 4.156 4.320 -0.068 0.000 0.216 290 A C 2.306 180.011 177.584 0.202 0.000 1.186 290 A CA 1.908 54.153 52.037 0.347 0.000 0.620 290 A CB -0.805 18.429 19.000 0.390 0.000 0.822 290 A HN 0.450 nan 8.150 nan 0.000 0.443 291 A N -0.140 122.784 122.820 0.174 0.000 1.902 291 A HA -0.194 4.085 4.320 -0.068 0.000 0.217 291 A C 1.905 179.540 177.584 0.084 0.000 1.181 291 A CA 1.727 53.848 52.037 0.140 0.000 0.623 291 A CB -0.572 18.518 19.000 0.151 0.000 0.818 291 A HN 0.653 nan 8.150 nan 0.000 0.443 292 E N -0.693 119.543 120.200 0.060 0.000 2.110 292 E HA -0.211 4.099 4.350 -0.068 0.000 0.193 292 E C 2.051 178.663 176.600 0.020 0.000 0.988 292 E CA 1.145 57.560 56.400 0.025 0.000 0.804 292 E CB -0.135 29.565 29.700 0.001 0.000 0.745 292 E HN 0.832 nan 8.360 nan 0.000 0.458 293 E N 0.853 121.073 120.200 0.033 0.000 2.051 293 E HA -0.215 4.094 4.350 -0.068 0.000 0.192 293 E C 2.094 178.723 176.600 0.048 0.000 0.991 293 E CA 1.028 57.454 56.400 0.043 0.000 0.799 293 E CB -0.077 29.675 29.700 0.086 0.000 0.748 293 E HN 0.211 nan 8.360 nan 0.000 0.449 294 A N 1.329 124.190 122.820 0.068 0.000 1.908 294 A HA -0.165 4.114 4.320 -0.068 0.000 0.218 294 A C 2.430 180.024 177.584 0.015 0.000 1.181 294 A CA 2.080 54.149 52.037 0.054 0.000 0.627 294 A CB -0.917 18.132 19.000 0.082 0.000 0.818 294 A HN 0.442 nan 8.150 nan 0.000 0.445 295 A N -0.296 122.528 122.820 0.007 0.000 1.902 295 A HA -0.190 4.090 4.320 -0.068 0.000 0.217 295 A C 2.269 179.843 177.584 -0.016 0.000 1.181 295 A CA 1.886 53.910 52.037 -0.022 0.000 0.623 295 A CB -0.484 18.505 19.000 -0.019 0.000 0.818 295 A HN 0.604 nan 8.150 nan 0.000 0.443 296 R N -0.697 119.801 120.500 -0.003 0.000 2.090 296 R HA -0.026 4.274 4.340 -0.068 0.000 0.228 296 R C 1.674 177.974 176.300 0.000 0.000 1.110 296 R CA 1.636 57.734 56.100 -0.003 0.000 0.973 296 R CB -0.208 30.092 30.300 0.000 0.000 0.869 296 R HN 0.295 nan 8.270 nan 0.000 0.440 297 V N 1.046 120.964 119.914 0.006 0.000 2.426 297 V HA -0.014 4.066 4.120 -0.068 0.000 0.242 297 V C 1.286 177.383 176.094 0.006 0.000 1.036 297 V CA 0.843 63.148 62.300 0.008 0.000 1.044 297 V CB -0.010 31.822 31.823 0.015 0.000 0.688 297 V HN 0.220 nan 8.190 nan 0.000 0.462 298 L N 2.157 123.383 121.223 0.005 0.000 2.423 298 L HA 0.124 4.424 4.340 -0.068 0.000 0.249 298 L C 1.313 178.181 176.870 -0.003 0.000 1.276 298 L CA -0.142 54.704 54.840 0.009 0.000 1.199 298 L CB 0.372 42.439 42.059 0.014 0.000 1.407 298 L HN 0.291 nan 8.230 nan 0.000 0.410 299 V N -3.755 116.160 119.914 0.002 0.000 3.380 299 V HA 0.074 4.153 4.120 -0.068 0.000 0.268 299 V C 0.567 176.665 176.094 0.006 0.000 1.168 299 V CA 0.526 62.824 62.300 -0.003 0.000 1.156 299 V CB -0.474 31.349 31.823 -0.000 0.000 0.785 299 V HN 0.420 nan 8.190 nan 0.000 0.487 300 D N 0.898 121.311 120.400 0.020 0.000 2.228 300 D HA 0.388 4.987 4.640 -0.068 0.000 0.247 300 D C -1.985 174.344 176.300 0.049 0.000 0.995 300 D CA -1.854 52.165 54.000 0.032 0.000 0.903 300 D CB 1.833 42.656 40.800 0.040 0.000 1.205 300 D HN 0.019 nan 8.370 nan 0.000 0.459 301 P HA -0.054 nan 4.420 nan 0.000 0.221 301 P C 0.184 177.530 177.300 0.077 0.000 1.145 301 P CA 0.972 64.114 63.100 0.071 0.000 0.795 301 P CB 0.276 32.003 31.700 0.044 0.000 0.775 302 V N -0.817 119.138 119.914 0.068 0.000 2.443 302 V HA 0.471 4.550 4.120 -0.068 0.000 0.293 302 V C -2.614 173.543 176.094 0.105 0.000 1.021 302 V CA -2.559 59.785 62.300 0.074 0.000 0.848 302 V CB 1.313 33.172 31.823 0.060 0.000 0.998 302 V HN -0.237 nan 8.190 nan 0.000 0.424 303 P HA 0.339 nan 4.420 nan 0.000 0.271 303 P C 0.225 177.684 177.300 0.266 0.000 1.216 303 P CA 0.157 63.349 63.100 0.153 0.000 0.776 303 P CB 1.031 32.817 31.700 0.143 0.000 0.881 304 S N 2.080 117.875 115.700 0.157 0.000 2.693 304 S HA 0.188 4.618 4.470 -0.068 0.000 0.276 304 S C 0.925 175.415 174.600 -0.183 0.000 1.192 304 S CA -0.372 57.871 58.200 0.071 0.000 0.994 304 S CB 0.272 63.491 63.200 0.033 0.000 1.012 304 S HN 0.485 nan 8.310 nan 0.000 0.550 305 Y N 1.748 121.648 120.300 -0.666 0.000 2.128 305 Y HA -0.123 4.386 4.550 -0.067 0.000 0.284 305 Y C 2.174 177.993 175.900 -0.135 0.000 1.154 305 Y CA 2.087 59.841 58.100 -0.577 0.000 1.149 305 Y CB -0.390 37.812 38.460 -0.430 0.000 0.976 305 Y HN 0.732 nan 8.280 nan 0.000 0.505 306 K N -0.117 120.239 120.400 -0.074 0.000 2.097 306 K HA -0.230 4.050 4.320 -0.068 0.000 0.206 306 K C 2.132 178.655 176.600 -0.127 0.000 1.049 306 K CA 1.859 58.086 56.287 -0.100 0.000 0.933 306 K CB -0.252 32.262 32.500 0.024 0.000 0.717 306 K HN 0.522 nan 8.250 nan 0.000 0.442 307 Q N 0.428 120.182 119.800 -0.078 0.000 2.084 307 Q HA -0.142 4.157 4.340 -0.068 0.000 0.202 307 Q C 2.157 178.113 176.000 -0.074 0.000 0.978 307 Q CA 1.387 57.162 55.803 -0.047 0.000 0.844 307 Q CB -0.125 28.611 28.738 -0.003 0.000 0.898 307 Q HN 0.078 nan 8.270 nan 0.000 0.426 308 V N 1.391 121.235 119.914 -0.116 0.000 2.392 308 V HA -0.328 3.751 4.120 -0.068 0.000 0.249 308 V C 2.605 178.604 176.094 -0.159 0.000 1.059 308 V CA 2.359 64.566 62.300 -0.155 0.000 1.051 308 V CB -1.182 30.468 31.823 -0.287 0.000 0.658 308 V HN 0.492 nan 8.190 nan 0.000 0.455 309 K N -0.918 119.353 120.400 -0.215 0.000 2.209 309 K HA -0.201 4.079 4.320 -0.068 0.000 0.204 309 K C 1.831 178.390 176.600 -0.069 0.000 1.048 309 K CA 1.422 57.615 56.287 -0.157 0.000 0.940 309 K CB -0.467 31.905 32.500 -0.212 0.000 0.729 309 K HN 0.520 nan 8.250 nan 0.000 0.451 310 Q N -0.487 119.280 119.800 -0.055 0.000 2.403 310 Q HA 0.231 4.530 4.340 -0.068 0.000 0.203 310 Q C 0.469 176.473 176.000 0.007 0.000 0.932 310 Q CA 0.180 55.974 55.803 -0.015 0.000 0.945 310 Q CB 0.176 28.908 28.738 -0.011 0.000 1.045 310 Q HN 0.575 nan 8.270 nan 0.000 0.511 311 L N 1.313 122.537 121.223 0.002 0.000 2.533 311 L HA 0.056 4.355 4.340 -0.068 0.000 0.239 311 L C 1.214 178.116 176.870 0.052 0.000 1.376 311 L CA -0.229 54.631 54.840 0.033 0.000 1.240 311 L CB 0.063 42.134 42.059 0.020 0.000 1.487 311 L HN -0.188 nan 8.230 nan 0.000 0.419 312 K N 0.245 120.687 120.400 0.070 0.000 2.057 312 K HA -0.185 4.094 4.320 -0.068 0.000 0.206 312 K C 1.720 178.388 176.600 0.112 0.000 1.050 312 K CA 1.411 57.745 56.287 0.079 0.000 0.935 312 K CB -0.248 32.302 32.500 0.082 0.000 0.715 312 K HN 0.350 nan 8.250 nan 0.000 0.439 313 Y N 0.341 120.659 120.300 0.030 0.000 2.263 313 Y HA -0.150 4.359 4.550 -0.068 0.000 0.292 313 Y C 1.772 177.702 175.900 0.050 0.000 1.130 313 Y CA 0.862 58.986 58.100 0.040 0.000 1.179 313 Y CB -0.065 38.423 38.460 0.046 0.000 0.998 313 Y HN -0.214 nan 8.280 nan 0.000 0.532 314 V N -0.251 119.731 119.914 0.114 0.000 2.332 314 V HA -0.305 3.775 4.120 -0.068 0.000 0.248 314 V C 2.591 178.674 176.094 -0.019 0.000 1.055 314 V CA 1.999 64.331 62.300 0.053 0.000 1.038 314 V CB -1.548 30.327 31.823 0.087 0.000 0.651 314 V HN 0.599 nan 8.190 nan 0.000 0.450 315 G N -0.782 108.008 108.800 -0.017 0.000 2.422 315 G HA2 -0.272 3.648 3.960 -0.068 0.000 0.218 315 G HA3 -0.272 3.648 3.960 -0.068 0.000 0.218 315 G C 1.618 176.443 174.900 -0.124 0.000 1.146 315 G CA 1.123 46.200 45.100 -0.038 0.000 0.769 315 G HN 0.451 nan 8.290 nan 0.000 0.547 316 M N -0.058 119.440 119.600 -0.170 0.000 2.132 316 M HA -0.023 4.416 4.480 -0.068 0.000 0.263 316 M C 2.665 178.754 176.300 -0.352 0.000 1.065 316 M CA 0.723 55.862 55.300 -0.269 0.000 1.122 316 M CB -0.287 32.172 32.600 -0.234 0.000 1.365 316 M HN 0.086 nan 8.290 nan 0.000 0.411 317 V N 0.897 120.616 119.914 -0.326 0.000 2.282 317 V HA -0.287 3.793 4.120 -0.068 0.000 0.249 317 V C 2.270 178.374 176.094 0.017 0.000 1.057 317 V CA 1.845 64.072 62.300 -0.122 0.000 1.032 317 V CB -0.624 31.204 31.823 0.009 0.000 0.645 317 V HN 0.461 nan 8.190 nan 0.000 0.447 318 L N -0.361 120.854 121.223 -0.014 0.000 2.093 318 L HA -0.174 4.125 4.340 -0.068 0.000 0.208 318 L C 2.231 179.080 176.870 -0.034 0.000 1.085 318 L CA 1.930 56.799 54.840 0.048 0.000 0.755 318 L CB -0.733 41.362 42.059 0.061 0.000 0.904 318 L HN 0.417 nan 8.230 nan 0.000 0.435 319 N N -0.439 118.104 118.700 -0.261 0.000 2.166 319 N HA -0.237 4.463 4.740 -0.068 0.000 0.186 319 N C 1.787 176.916 175.510 -0.635 0.000 1.019 319 N CA 0.967 53.695 53.050 -0.535 0.000 0.856 319 N CB 0.050 37.764 38.487 -1.288 0.000 0.993 319 N HN 0.243 nan 8.380 nan 0.000 0.426 320 E N 1.157 121.016 120.200 -0.568 0.000 2.106 320 E HA -0.035 4.275 4.350 -0.068 0.000 0.192 320 E C 1.773 178.324 176.600 -0.081 0.000 0.984 320 E CA 1.092 57.308 56.400 -0.306 0.000 0.806 320 E CB -0.137 29.228 29.700 -0.558 0.000 0.750 320 E HN 0.340 nan 8.360 nan 0.000 0.458 321 A N 0.295 123.220 122.820 0.176 0.000 1.930 321 A HA -0.105 4.174 4.320 -0.068 0.000 0.217 321 A C 2.025 179.717 177.584 0.180 0.000 1.175 321 A CA 1.186 53.410 52.037 0.310 0.000 0.627 321 A CB -0.577 18.705 19.000 0.470 0.000 0.815 321 A HN 0.346 nan 8.150 nan 0.000 0.443 322 L N -0.228 121.077 121.223 0.137 0.000 2.131 322 L HA -0.076 4.223 4.340 -0.068 0.000 0.210 322 L C 2.434 179.394 176.870 0.150 0.000 1.092 322 L CA 1.823 56.740 54.840 0.129 0.000 0.759 322 L CB -0.951 41.185 42.059 0.129 0.000 0.903 322 L HN 0.514 nan 8.230 nan 0.000 0.435 323 R N -0.701 119.868 120.500 0.114 0.000 2.070 323 R HA -0.151 4.148 4.340 -0.068 0.000 0.233 323 R C 2.292 178.532 176.300 -0.098 0.000 1.137 323 R CA 1.562 57.614 56.100 -0.080 0.000 0.945 323 R CB -0.265 29.839 30.300 -0.327 0.000 0.845 323 R HN 0.297 nan 8.270 nan 0.000 0.430 324 L N -1.377 119.693 121.223 -0.256 0.000 2.109 324 L HA -0.068 4.231 4.340 -0.068 0.000 0.207 324 L C 0.493 176.883 176.870 -0.801 0.000 1.086 324 L CA 0.966 55.481 54.840 -0.542 0.000 0.760 324 L CB -0.028 41.719 42.059 -0.520 0.000 0.910 324 L HN 0.272 nan 8.230 nan 0.000 0.437 325 W N 0.232 121.442 121.300 -0.149 0.000 2.237 325 W HA 0.278 4.901 4.660 -0.062 0.000 0.289 325 W C -2.288 174.085 176.519 -0.242 0.000 0.988 325 W CA -1.817 55.304 57.345 -0.374 0.000 1.671 325 W CB 0.666 29.435 29.460 -1.152 0.000 1.746 325 W HN -0.226 nan 8.180 nan 0.000 0.380 326 P HA 0.008 nan 4.420 nan 0.000 0.267 326 P C 0.981 178.339 177.300 0.097 0.000 1.209 326 P CA 0.608 63.749 63.100 0.070 0.000 0.763 326 P CB 1.333 33.047 31.700 0.024 0.000 0.816 327 T N -0.167 114.448 114.554 0.102 0.000 3.113 327 T HA 0.177 4.486 4.350 -0.068 0.000 0.256 327 T C 0.958 175.725 174.700 0.113 0.000 1.131 327 T CA 0.186 62.381 62.100 0.158 0.000 1.074 327 T CB -0.017 68.966 68.868 0.193 0.000 0.944 327 T HN 0.456 nan 8.240 nan 0.000 0.516 328 A N 2.973 125.841 122.820 0.079 0.000 2.786 328 A HA 0.600 4.879 4.320 -0.068 0.000 0.346 328 A C -1.658 175.990 177.584 0.105 0.000 1.265 328 A CA -1.477 50.622 52.037 0.103 0.000 0.858 328 A CB 0.945 20.015 19.000 0.116 0.000 1.118 328 A HN 0.195 nan 8.150 nan 0.000 0.482 329 P HA 0.218 nan 4.420 nan 0.000 0.245 329 P C 0.256 177.588 177.300 0.054 0.000 1.206 329 P CA 0.853 63.999 63.100 0.076 0.000 0.781 329 P CB 0.465 32.227 31.700 0.103 0.000 0.994 330 A N 0.167 123.034 122.820 0.078 0.000 2.486 330 A HA 0.688 4.967 4.320 -0.068 0.000 0.300 330 A C -1.146 176.487 177.584 0.082 0.000 1.048 330 A CA -0.618 51.422 52.037 0.005 0.000 0.696 330 A CB 1.035 20.032 19.000 -0.007 0.000 1.278 330 A HN 0.073 nan 8.150 nan 0.000 0.405 331 F N -0.015 119.878 119.950 -0.094 0.000 2.613 331 F HA 0.878 5.364 4.527 -0.068 0.000 0.314 331 F C -0.117 175.590 175.800 -0.155 0.000 1.075 331 F CA -1.004 56.929 58.000 -0.113 0.000 0.945 331 F CB 1.606 40.552 39.000 -0.089 0.000 1.310 331 F HN 0.485 nan 8.300 nan 0.000 0.467 332 S N 1.870 117.583 115.700 0.022 0.000 2.501 332 S HA 0.864 5.293 4.470 -0.068 0.000 0.301 332 S C -1.088 173.512 174.600 0.000 0.000 1.096 332 S CA -0.515 57.629 58.200 -0.094 0.000 1.063 332 S CB 0.854 63.991 63.200 -0.105 0.000 1.042 332 S HN 0.690 nan 8.310 nan 0.000 0.494 333 L N 3.522 124.718 121.223 -0.045 0.000 2.333 333 L HA 0.675 4.974 4.340 -0.068 0.000 0.263 333 L C -1.244 175.706 176.870 0.134 0.000 1.014 333 L CA -1.149 53.705 54.840 0.024 0.000 0.820 333 L CB 1.956 43.966 42.059 -0.081 0.000 1.352 333 L HN 0.824 nan 8.230 nan 0.000 0.421 334 Y N -0.073 120.307 120.300 0.134 0.000 2.536 334 Y HA 0.869 5.378 4.550 -0.068 0.000 0.347 334 Y C -0.358 175.683 175.900 0.234 0.000 1.000 334 Y CA -1.441 56.747 58.100 0.147 0.000 1.051 334 Y CB 1.366 39.895 38.460 0.116 0.000 1.259 334 Y HN 0.554 nan 8.280 nan 0.000 0.468 335 A N 3.189 126.179 122.820 0.283 0.000 2.409 335 A HA 0.326 4.606 4.320 -0.068 0.000 0.262 335 A C 0.576 178.133 177.584 -0.045 0.000 1.113 335 A CA -0.633 51.415 52.037 0.018 0.000 0.790 335 A CB 0.417 19.454 19.000 0.062 0.000 1.046 335 A HN 0.996 nan 8.150 nan 0.000 0.496 336 K N 0.608 120.836 120.400 -0.286 0.000 2.116 336 K HA 0.006 4.286 4.320 -0.068 0.000 0.203 336 K C 0.196 176.740 176.600 -0.093 0.000 1.052 336 K CA 1.106 57.307 56.287 -0.143 0.000 0.952 336 K CB 0.126 32.483 32.500 -0.239 0.000 0.729 336 K HN 0.777 nan 8.250 nan 0.000 0.446 337 E N 0.243 120.348 120.200 -0.159 0.000 2.446 337 E HA 0.153 4.462 4.350 -0.068 0.000 0.276 337 E C -1.348 175.186 176.600 -0.109 0.000 0.969 337 E CA -0.754 55.580 56.400 -0.111 0.000 0.800 337 E CB 0.941 30.574 29.700 -0.111 0.000 1.341 337 E HN -0.068 nan 8.360 nan 0.000 0.460 338 D N 0.994 121.356 120.400 -0.065 0.000 2.525 338 D HA 0.223 4.822 4.640 -0.068 0.000 0.235 338 D C -0.080 176.184 176.300 -0.060 0.000 1.137 338 D CA 1.145 55.120 54.000 -0.042 0.000 0.868 338 D CB 0.558 41.343 40.800 -0.025 0.000 1.180 338 D HN 0.241 nan 8.370 nan 0.000 0.465 339 T N 0.041 114.577 114.554 -0.030 0.000 2.775 339 T HA 0.383 4.693 4.350 -0.068 0.000 0.320 339 T C -1.693 173.034 174.700 0.045 0.000 1.597 339 T CA -0.693 61.392 62.100 -0.025 0.000 1.022 339 T CB 0.898 69.701 68.868 -0.108 0.000 1.485 339 T HN -0.012 nan 8.240 nan 0.000 0.494 340 V N 3.504 123.451 119.914 0.056 0.000 2.417 340 V HA 0.583 4.662 4.120 -0.068 0.000 0.291 340 V C -0.255 175.915 176.094 0.127 0.000 1.024 340 V CA -0.805 61.545 62.300 0.083 0.000 0.861 340 V CB 1.306 33.154 31.823 0.042 0.000 0.985 340 V HN 0.769 nan 8.190 nan 0.000 0.436 341 L N 4.995 126.326 121.223 0.180 0.000 2.278 341 L HA 0.667 4.966 4.340 -0.068 0.000 0.287 341 L C 1.122 178.107 176.870 0.192 0.000 1.072 341 L CA 1.124 56.082 54.840 0.197 0.000 0.819 341 L CB 0.559 42.730 42.059 0.187 0.000 1.176 341 L HN 0.967 nan 8.230 nan 0.000 0.435 342 G N 3.604 112.482 108.800 0.130 0.000 2.341 342 G HA2 -0.151 3.768 3.960 -0.068 0.000 0.292 342 G HA3 -0.151 3.768 3.960 -0.068 0.000 0.292 342 G C 1.017 175.946 174.900 0.048 0.000 1.021 342 G CA 0.635 45.794 45.100 0.099 0.000 0.905 342 G HN 1.858 nan 8.290 nan 0.000 0.508 343 G N -1.114 107.702 108.800 0.027 0.000 2.180 343 G HA2 -0.296 3.624 3.960 -0.068 0.000 0.263 343 G HA3 -0.296 3.624 3.960 -0.068 0.000 0.263 343 G C 0.689 175.537 174.900 -0.085 0.000 0.989 343 G CA 1.549 46.639 45.100 -0.017 0.000 0.692 343 G HN 1.110 nan 8.290 nan 0.000 0.526 344 E N -2.141 117.961 120.200 -0.163 0.000 2.603 344 E HA 0.222 4.532 4.350 -0.068 0.000 0.218 344 E C -0.404 175.857 176.600 -0.565 0.000 0.878 344 E CA -0.164 55.981 56.400 -0.425 0.000 1.348 344 E CB 0.724 30.007 29.700 -0.694 0.000 1.318 344 E HN 0.507 nan 8.360 nan 0.000 0.673 345 Y N 2.062 122.375 120.300 0.022 0.000 2.447 345 Y HA 0.353 4.863 4.550 -0.067 0.000 0.325 345 Y C -2.535 173.384 175.900 0.032 0.000 0.976 345 Y CA -2.972 55.143 58.100 0.024 0.000 1.280 345 Y CB 1.123 39.594 38.460 0.019 0.000 1.104 345 Y HN -0.116 nan 8.280 nan 0.000 0.486 346 P HA 0.192 nan 4.420 nan 0.000 0.276 346 P C -0.761 176.605 177.300 0.109 0.000 1.235 346 P CA 0.095 63.250 63.100 0.093 0.000 0.772 346 P CB 0.906 32.638 31.700 0.054 0.000 0.871 347 L N 2.184 123.467 121.223 0.100 0.000 2.354 347 L HA 0.497 4.797 4.340 -0.068 0.000 0.269 347 L C 0.571 177.477 176.870 0.060 0.000 1.005 347 L CA -0.852 54.045 54.840 0.096 0.000 0.819 347 L CB 1.932 44.080 42.059 0.148 0.000 1.311 347 L HN 0.246 nan 8.230 nan 0.000 0.423 348 E N 1.329 121.561 120.200 0.053 0.000 2.248 348 E HA 0.222 4.532 4.350 -0.068 0.000 0.272 348 E C -0.706 175.916 176.600 0.036 0.000 1.008 348 E CA -0.944 55.475 56.400 0.032 0.000 0.856 348 E CB 1.682 31.398 29.700 0.026 0.000 1.120 348 E HN 0.287 nan 8.360 nan 0.000 0.397 349 K N 0.998 121.406 120.400 0.014 0.000 2.504 349 K HA -0.118 4.161 4.320 -0.068 0.000 0.278 349 K C 0.649 177.279 176.600 0.050 0.000 1.025 349 K CA 1.346 57.645 56.287 0.020 0.000 1.093 349 K CB -0.041 32.455 32.500 -0.008 0.000 0.873 349 K HN 0.810 nan 8.250 nan 0.000 0.483 350 G N 3.399 112.274 108.800 0.125 0.000 2.199 350 G HA2 -0.219 3.700 3.960 -0.068 0.000 0.254 350 G HA3 -0.219 3.700 3.960 -0.068 0.000 0.254 350 G C -0.239 174.742 174.900 0.135 0.000 0.982 350 G CA 0.283 45.458 45.100 0.125 0.000 0.632 350 G HN 0.738 nan 8.290 nan 0.000 0.529 351 D N 1.061 121.537 120.400 0.126 0.000 2.443 351 D HA 0.392 4.992 4.640 -0.068 0.000 0.239 351 D C 0.581 176.958 176.300 0.127 0.000 1.136 351 D CA 0.293 54.355 54.000 0.103 0.000 0.879 351 D CB 0.870 41.723 40.800 0.089 0.000 1.195 351 D HN 0.515 nan 8.370 nan 0.000 0.443 352 E N 1.527 121.765 120.200 0.064 0.000 2.277 352 E HA 0.441 4.750 4.350 -0.068 0.000 0.274 352 E C -0.830 175.718 176.600 -0.086 0.000 1.022 352 E CA -0.593 55.820 56.400 0.022 0.000 0.853 352 E CB 0.791 30.484 29.700 -0.012 0.000 1.086 352 E HN 0.313 nan 8.360 nan 0.000 0.397 353 L N 3.751 124.880 121.223 -0.156 0.000 2.386 353 L HA 0.488 4.787 4.340 -0.068 0.000 0.271 353 L C -0.570 176.057 176.870 -0.406 0.000 0.993 353 L CA -0.990 53.664 54.840 -0.310 0.000 0.819 353 L CB 1.817 43.648 42.059 -0.380 0.000 1.294 353 L HN 0.547 nan 8.230 nan 0.000 0.414 354 M N 2.765 122.017 119.600 -0.579 0.000 2.227 354 M HA 0.427 4.867 4.480 -0.068 0.000 0.335 354 M C -1.058 174.886 176.300 -0.593 0.000 1.053 354 M CA -0.387 54.517 55.300 -0.659 0.000 0.973 354 M CB 1.708 33.672 32.600 -1.058 0.000 1.623 354 M HN 0.223 nan 8.290 nan 0.000 0.434 355 V N 6.171 125.680 119.914 -0.674 0.000 2.389 355 V HA 0.207 4.286 4.120 -0.068 0.000 0.264 355 V C -0.093 175.742 176.094 -0.432 0.000 1.049 355 V CA -0.645 61.259 62.300 -0.661 0.000 0.932 355 V CB 0.904 32.038 31.823 -1.149 0.000 1.011 355 V HN 0.628 nan 8.190 nan 0.000 0.475 356 L N 7.191 128.276 121.223 -0.229 0.000 2.375 356 L HA 0.331 4.630 4.340 -0.068 0.000 0.276 356 L C 1.107 177.889 176.870 -0.145 0.000 1.162 356 L CA 0.627 55.408 54.840 -0.097 0.000 0.991 356 L CB 0.184 42.252 42.059 0.014 0.000 1.315 356 L HN 0.638 nan 8.230 nan 0.000 0.431 357 I N 5.043 125.503 120.570 -0.183 0.000 2.208 357 I HA -0.179 3.951 4.170 -0.068 0.000 0.245 357 I C -0.530 175.348 176.117 -0.398 0.000 1.097 357 I CA 1.011 62.127 61.300 -0.307 0.000 1.363 357 I CB -1.134 36.703 38.000 -0.271 0.000 1.051 357 I HN 0.424 nan 8.210 nan 0.000 0.413 358 P HA -0.148 nan 4.420 nan 0.000 0.218 358 P C 1.554 178.757 177.300 -0.162 0.000 1.149 358 P CA 1.171 64.145 63.100 -0.211 0.000 0.817 358 P CB -0.032 31.587 31.700 -0.135 0.000 0.785 359 Q N -0.802 118.940 119.800 -0.097 0.000 2.123 359 Q HA -0.066 4.233 4.340 -0.068 0.000 0.199 359 Q C 2.120 178.123 176.000 0.004 0.000 0.966 359 Q CA 0.859 56.641 55.803 -0.035 0.000 0.845 359 Q CB -1.251 27.489 28.738 0.005 0.000 0.907 359 Q HN 0.233 nan 8.270 nan 0.000 0.439 360 L N 0.700 121.909 121.223 -0.023 0.000 2.042 360 L HA -0.174 4.125 4.340 -0.068 0.000 0.210 360 L C 1.708 178.750 176.870 0.285 0.000 1.076 360 L CA 1.905 56.796 54.840 0.084 0.000 0.749 360 L CB -0.559 41.513 42.059 0.021 0.000 0.893 360 L HN 0.190 nan 8.230 nan 0.000 0.432 361 H N -0.323 118.789 119.070 0.070 0.000 2.556 361 H HA 0.177 4.691 4.556 -0.069 0.000 0.268 361 H C 1.279 176.420 175.328 -0.313 0.000 0.996 361 H CA 0.493 56.493 56.048 -0.080 0.000 1.157 361 H CB -0.060 29.594 29.762 -0.180 0.000 1.355 361 H HN 0.392 nan 8.280 nan 0.000 0.597 362 R N 0.181 120.696 120.500 0.025 0.000 2.577 362 R HA 0.049 4.349 4.340 -0.068 0.000 0.344 362 R C -0.243 176.140 176.300 0.137 0.000 1.037 362 R CA -0.179 55.919 56.100 -0.004 0.000 1.102 362 R CB 0.799 31.066 30.300 -0.055 0.000 1.313 362 R HN 0.023 nan 8.270 nan 0.000 0.561 363 D N 1.631 122.209 120.400 0.297 0.000 2.348 363 D HA -0.002 4.598 4.640 -0.068 0.000 0.259 363 D C 0.557 177.004 176.300 0.245 0.000 1.296 363 D CA 0.372 54.519 54.000 0.245 0.000 0.931 363 D CB 0.860 41.800 40.800 0.234 0.000 1.067 363 D HN 0.007 nan 8.370 nan 0.000 0.503 364 K N 1.427 121.914 120.400 0.146 0.000 2.280 364 K HA -0.120 4.159 4.320 -0.068 0.000 0.202 364 K C 1.807 178.451 176.600 0.073 0.000 1.047 364 K CA 1.364 57.721 56.287 0.116 0.000 0.942 364 K CB -0.026 32.517 32.500 0.072 0.000 0.739 364 K HN 0.531 nan 8.250 nan 0.000 0.457 365 T N -0.861 113.722 114.554 0.048 0.000 3.007 365 T HA -0.022 4.288 4.350 -0.068 0.000 0.270 365 T C 1.693 176.357 174.700 -0.059 0.000 1.107 365 T CA 0.570 62.670 62.100 0.000 0.000 1.118 365 T CB 0.034 68.904 68.868 0.003 0.000 0.889 365 T HN -0.035 nan 8.240 nan 0.000 0.506 366 I N -1.496 119.018 120.570 -0.094 0.000 3.172 366 I HA 0.278 4.407 4.170 -0.068 0.000 0.278 366 I C 1.349 177.207 176.117 -0.431 0.000 1.174 366 I CA 0.284 61.380 61.300 -0.341 0.000 1.445 366 I CB -0.637 37.026 38.000 -0.562 0.000 1.175 366 I HN 0.335 nan 8.210 nan 0.000 0.447 367 W N 1.557 122.823 121.300 -0.057 0.000 3.177 367 W HA 0.460 5.083 4.660 -0.062 0.000 0.309 367 W C 1.256 177.724 176.519 -0.083 0.000 1.224 367 W CA 0.741 58.030 57.345 -0.094 0.000 1.718 367 W CB 0.378 29.784 29.460 -0.090 0.000 1.078 367 W HN 0.204 nan 8.180 nan 0.000 0.618 368 G N 0.884 109.748 108.800 0.106 0.000 2.631 368 G HA2 -0.245 3.674 3.960 -0.068 0.000 0.504 368 G HA3 -0.245 3.674 3.960 -0.068 0.000 0.504 368 G C -0.038 174.904 174.900 0.069 0.000 1.306 368 G CA -0.125 45.010 45.100 0.058 0.000 0.897 368 G HN 0.013 nan 8.290 nan 0.000 0.520 369 D N 0.311 120.736 120.400 0.042 0.000 2.327 369 D HA 0.059 4.658 4.640 -0.068 0.000 0.205 369 D C 1.550 177.869 176.300 0.032 0.000 0.989 369 D CA 1.118 55.141 54.000 0.038 0.000 0.873 369 D CB -0.026 40.791 40.800 0.027 0.000 0.955 369 D HN 0.586 nan 8.370 nan 0.000 0.515 370 D N 1.326 121.742 120.400 0.028 0.000 2.841 370 D HA -0.070 4.530 4.640 -0.068 0.000 0.244 370 D C 1.718 178.017 176.300 -0.002 0.000 1.228 370 D CA -0.058 53.952 54.000 0.016 0.000 0.872 370 D CB -0.405 40.402 40.800 0.012 0.000 1.082 370 D HN 0.088 nan 8.370 nan 0.000 0.457 371 V N -2.167 117.744 119.914 -0.004 0.000 2.490 371 V HA -0.159 3.921 4.120 -0.068 0.000 0.250 371 V C 1.736 177.769 176.094 -0.102 0.000 1.061 371 V CA 1.093 63.358 62.300 -0.057 0.000 1.064 371 V CB -0.478 31.320 31.823 -0.041 0.000 0.670 371 V HN 0.058 nan 8.190 nan 0.000 0.461 372 E N 0.335 120.506 120.200 -0.047 0.000 2.482 372 E HA 0.071 4.380 4.350 -0.068 0.000 0.196 372 E C 0.512 177.117 176.600 0.008 0.000 1.047 372 E CA 0.146 56.531 56.400 -0.026 0.000 0.869 372 E CB -0.046 29.669 29.700 0.025 0.000 0.836 372 E HN 0.694 nan 8.360 nan 0.000 0.520 373 E N 0.297 120.492 120.200 -0.009 0.000 2.301 373 E HA 0.092 4.401 4.350 -0.068 0.000 0.275 373 E C -0.487 176.099 176.600 -0.024 0.000 1.030 373 E CA -0.630 55.786 56.400 0.026 0.000 0.852 373 E CB 0.564 30.277 29.700 0.022 0.000 1.060 373 E HN -0.046 nan 8.360 nan 0.000 0.401 374 F N 3.481 123.357 119.950 -0.124 0.000 2.464 374 F HA 0.146 4.634 4.527 -0.065 0.000 0.353 374 F C 0.486 176.226 175.800 -0.100 0.000 1.191 374 F CA -0.109 57.756 58.000 -0.226 0.000 1.147 374 F CB 0.164 39.022 39.000 -0.236 0.000 1.294 374 F HN 0.197 nan 8.300 nan 0.000 0.583 375 R N 7.934 128.091 120.500 -0.572 0.000 2.576 375 R HA 0.342 4.641 4.340 -0.068 0.000 0.283 375 R C -2.420 173.641 176.300 -0.399 0.000 1.493 375 R CA -1.571 54.314 56.100 -0.358 0.000 1.170 375 R CB 1.041 31.253 30.300 -0.148 0.000 1.189 375 R HN 0.261 nan 8.270 nan 0.000 0.542 376 P HA -0.142 nan 4.420 nan 0.000 0.219 376 P C 0.204 177.439 177.300 -0.108 0.000 1.146 376 P CA 1.064 63.936 63.100 -0.379 0.000 0.808 376 P CB 0.379 31.731 31.700 -0.580 0.000 0.779 377 E N -0.367 119.813 120.200 -0.033 0.000 2.331 377 E HA -0.189 4.120 4.350 -0.068 0.000 0.199 377 E C 1.892 178.477 176.600 -0.023 0.000 1.008 377 E CA 0.734 57.158 56.400 0.040 0.000 0.843 377 E CB -0.642 29.096 29.700 0.064 0.000 0.761 377 E HN 0.430 nan 8.360 nan 0.000 0.507 378 R N -0.400 120.044 120.500 -0.093 0.000 2.285 378 R HA -0.067 4.232 4.340 -0.068 0.000 0.213 378 R C 0.776 176.855 176.300 -0.368 0.000 1.068 378 R CA 0.939 56.917 56.100 -0.204 0.000 1.004 378 R CB -0.333 29.830 30.300 -0.229 0.000 0.873 378 R HN 0.144 nan 8.270 nan 0.000 0.467 379 F N 1.198 121.074 119.950 -0.125 0.000 2.641 379 F HA 0.243 4.729 4.527 -0.069 0.000 0.302 379 F C 2.473 178.227 175.800 -0.076 0.000 1.098 379 F CA 0.496 58.418 58.000 -0.130 0.000 1.318 379 F CB 0.270 39.150 39.000 -0.200 0.000 1.035 379 F HN 0.227 nan 8.300 nan 0.000 0.551 380 E N 0.484 120.714 120.200 0.050 0.000 2.110 380 E HA -0.200 4.110 4.350 -0.068 0.000 0.193 380 E C 0.815 177.437 176.600 0.037 0.000 0.988 380 E CA 1.398 57.832 56.400 0.058 0.000 0.804 380 E CB -0.434 29.293 29.700 0.044 0.000 0.745 380 E HN 0.287 nan 8.360 nan 0.000 0.458 381 N N -0.232 118.468 118.700 -0.001 0.000 2.626 381 N HA 0.276 4.975 4.740 -0.068 0.000 0.249 381 N C -2.375 173.124 175.510 -0.019 0.000 1.021 381 N CA -2.335 50.710 53.050 -0.008 0.000 0.886 381 N CB 1.914 40.385 38.487 -0.027 0.000 1.149 381 N HN -0.163 nan 8.380 nan 0.000 0.517 382 P HA -0.096 nan 4.420 nan 0.000 0.215 382 P C 0.884 178.185 177.300 0.001 0.000 1.153 382 P CA 1.120 64.245 63.100 0.041 0.000 0.853 382 P CB 0.297 32.045 31.700 0.080 0.000 0.788 383 S N -0.163 115.535 115.700 -0.004 0.000 2.440 383 S HA -0.128 4.301 4.470 -0.068 0.000 0.238 383 S C 1.960 176.529 174.600 -0.053 0.000 1.010 383 S CA 1.204 59.393 58.200 -0.018 0.000 0.972 383 S CB -0.956 62.237 63.200 -0.012 0.000 0.774 383 S HN 0.201 nan 8.310 nan 0.000 0.501 384 A N 0.988 123.761 122.820 -0.078 0.000 2.167 384 A HA 0.188 4.467 4.320 -0.068 0.000 0.214 384 A C 0.745 178.220 177.584 -0.182 0.000 1.151 384 A CA 0.299 52.265 52.037 -0.119 0.000 0.735 384 A CB -0.272 18.653 19.000 -0.124 0.000 0.802 384 A HN 0.373 nan 8.150 nan 0.000 0.467 385 I N 2.096 122.559 120.570 -0.178 0.000 2.337 385 I HA 0.215 4.345 4.170 -0.068 0.000 0.291 385 I C -2.275 173.742 176.117 -0.167 0.000 1.046 385 I CA -2.471 58.681 61.300 -0.248 0.000 1.324 385 I CB 0.028 37.913 38.000 -0.191 0.000 1.409 385 I HN 0.054 nan 8.210 nan 0.000 0.494 386 P HA 0.041 nan 4.420 nan 0.000 0.269 386 P C -0.105 177.137 177.300 -0.097 0.000 1.209 386 P CA -0.361 62.654 63.100 -0.141 0.000 0.776 386 P CB 0.654 32.258 31.700 -0.159 0.000 0.876 387 Q N 1.349 121.082 119.800 -0.112 0.000 2.310 387 Q HA -0.149 4.151 4.340 -0.068 0.000 0.315 387 Q C 0.289 176.193 176.000 -0.160 0.000 1.081 387 Q CA 0.658 56.320 55.803 -0.235 0.000 0.981 387 Q CB -0.080 28.488 28.738 -0.284 0.000 1.184 387 Q HN 0.541 nan 8.270 nan 0.000 0.389 388 H N 0.046 119.184 119.070 0.114 0.000 3.010 388 H HA -0.267 4.248 4.556 -0.068 0.000 0.272 388 H C 0.682 176.115 175.328 0.176 0.000 1.151 388 H CA 0.927 57.060 56.048 0.141 0.000 1.159 388 H CB -1.732 28.091 29.762 0.101 0.000 1.295 388 H HN 0.661 nan 8.280 nan 0.000 0.344 389 A N -0.083 122.880 122.820 0.239 0.000 2.016 389 A HA 0.138 4.417 4.320 -0.068 0.000 0.217 389 A C 0.765 178.734 177.584 0.641 0.000 1.162 389 A CA 0.770 52.982 52.037 0.292 0.000 0.662 389 A CB 0.211 19.196 19.000 -0.025 0.000 0.812 389 A HN 0.177 nan 8.150 nan 0.000 0.450 390 F N 0.657 120.872 119.950 0.441 0.000 2.513 390 F HA 0.479 4.964 4.527 -0.070 0.000 0.358 390 F C -0.179 175.909 175.800 0.481 0.000 1.118 390 F CA -1.021 57.289 58.000 0.517 0.000 1.037 390 F CB 1.184 40.455 39.000 0.451 0.000 1.276 390 F HN -0.122 nan 8.300 nan 0.000 0.446 391 K N 7.408 128.007 120.400 0.333 0.000 3.271 391 K HA 0.219 4.499 4.320 -0.068 0.000 0.192 391 K C -2.237 174.363 176.600 -0.000 0.000 1.108 391 K CA -1.158 55.213 56.287 0.140 0.000 0.902 391 K CB 0.909 33.579 32.500 0.283 0.000 0.889 391 K HN 0.346 nan 8.250 nan 0.000 0.520 392 P HA -0.090 nan 4.420 nan 0.000 0.233 392 P C 0.181 177.256 177.300 -0.376 0.000 1.167 392 P CA 0.910 63.860 63.100 -0.249 0.000 0.770 392 P CB 0.129 31.589 31.700 -0.399 0.000 0.837 393 H N -0.702 118.318 119.070 -0.083 0.000 2.486 393 H HA 0.415 4.932 4.556 -0.066 0.000 0.284 393 H C 1.310 176.551 175.328 -0.146 0.000 1.103 393 H CA 0.427 56.435 56.048 -0.066 0.000 1.089 393 H CB 0.032 29.777 29.762 -0.030 0.000 1.603 393 H HN 0.142 nan 8.280 nan 0.000 0.557 394 G N 1.092 109.768 108.800 -0.206 0.000 2.645 394 G HA2 -0.308 3.611 3.960 -0.068 0.000 0.239 394 G HA3 -0.308 3.611 3.960 -0.068 0.000 0.239 394 G C -0.525 174.158 174.900 -0.362 0.000 1.331 394 G CA -0.218 44.466 45.100 -0.693 0.000 0.890 394 G HN 0.517 nan 8.290 nan 0.000 0.572 395 N N 0.454 118.914 118.700 -0.400 0.000 2.249 395 N HA 0.520 5.219 4.740 -0.068 0.000 0.296 395 N C 0.918 176.417 175.510 -0.019 0.000 1.051 395 N CA 0.923 53.923 53.050 -0.085 0.000 0.815 395 N CB 1.526 40.013 38.487 0.001 0.000 1.487 395 N HN 2.308 nan 8.380 nan 0.000 0.475 396 G N 3.053 111.895 108.800 0.069 0.000 2.611 396 G HA2 -0.407 3.513 3.960 -0.068 0.000 0.301 396 G HA3 -0.407 3.513 3.960 -0.068 0.000 0.301 396 G C 0.639 175.601 174.900 0.103 0.000 1.233 396 G CA 0.877 46.031 45.100 0.091 0.000 0.993 396 G HN 0.784 nan 8.290 nan 0.000 0.553 397 Q N -0.069 119.790 119.800 0.098 0.000 2.435 397 Q HA 0.146 4.446 4.340 -0.068 0.000 0.207 397 Q C 1.778 177.905 176.000 0.212 0.000 0.956 397 Q CA 1.073 56.985 55.803 0.181 0.000 0.917 397 Q CB 0.149 28.974 28.738 0.146 0.000 0.997 397 Q HN 0.414 nan 8.270 nan 0.000 0.497 398 R N 0.767 121.299 120.500 0.054 0.000 2.466 398 R HA 0.412 4.712 4.340 -0.068 0.000 0.279 398 R C 0.008 176.314 176.300 0.009 0.000 0.976 398 R CA 0.234 56.346 56.100 0.020 0.000 1.081 398 R CB 0.127 30.335 30.300 -0.153 0.000 1.215 398 R HN 0.309 nan 8.270 nan 0.000 0.546 399 A N 0.341 123.187 122.820 0.042 0.000 2.346 399 A HA 0.079 4.359 4.320 -0.068 0.000 0.252 399 A C 0.262 177.881 177.584 0.058 0.000 1.089 399 A CA -0.410 51.630 52.037 0.006 0.000 0.797 399 A CB 0.357 19.381 19.000 0.041 0.000 1.047 399 A HN 0.454 nan 8.150 nan 0.000 0.494 400 C N 2.172 121.508 119.300 0.061 0.000 2.531 400 C HA 0.034 4.453 4.460 -0.068 0.000 0.401 400 C C 1.752 176.719 174.990 -0.038 0.000 1.473 400 C CA 0.323 59.379 59.018 0.062 0.000 1.472 400 C CB -2.221 25.632 27.740 0.188 0.000 2.429 400 C HN 0.746 nan 8.230 nan 0.000 0.620 401 I N 4.649 125.145 120.570 -0.124 0.000 2.676 401 I HA 0.046 4.175 4.170 -0.068 0.000 0.259 401 I C 2.054 177.841 176.117 -0.551 0.000 1.194 401 I CA 1.535 62.643 61.300 -0.320 0.000 1.473 401 I CB -0.078 37.645 38.000 -0.461 0.000 1.096 401 I HN 0.907 nan 8.210 nan 0.000 0.443 402 G N 0.099 108.618 108.800 -0.469 0.000 3.210 402 G HA2 -0.122 3.797 3.960 -0.068 0.000 0.220 402 G HA3 -0.122 3.797 3.960 -0.068 0.000 0.220 402 G C 1.239 176.145 174.900 0.010 0.000 1.200 402 G CA -0.122 44.830 45.100 -0.245 0.000 0.834 402 G HN 0.462 nan 8.290 nan 0.000 0.524 403 Q N -0.221 119.517 119.800 -0.104 0.000 2.046 403 Q HA -0.180 4.120 4.340 -0.068 0.000 0.200 403 Q C 2.342 178.296 176.000 -0.076 0.000 0.975 403 Q CA 1.484 57.099 55.803 -0.313 0.000 0.836 403 Q CB 0.009 28.427 28.738 -0.533 0.000 0.896 403 Q HN 0.398 nan 8.270 nan 0.000 0.428 404 Q N -0.131 119.705 119.800 0.061 0.000 2.084 404 Q HA -0.128 4.172 4.340 -0.068 0.000 0.202 404 Q C 1.622 177.774 176.000 0.253 0.000 0.978 404 Q CA 1.551 57.445 55.803 0.153 0.000 0.844 404 Q CB -0.467 28.375 28.738 0.174 0.000 0.898 404 Q HN 0.410 nan 8.270 nan 0.000 0.426 405 F N 0.696 120.745 119.950 0.165 0.000 2.075 405 F HA -0.188 4.297 4.527 -0.069 0.000 0.297 405 F C 2.053 177.958 175.800 0.175 0.000 1.113 405 F CA 1.424 59.533 58.000 0.182 0.000 1.218 405 F CB -0.645 38.457 39.000 0.170 0.000 0.984 405 F HN 0.070 nan 8.300 nan 0.000 0.472 406 A N 0.530 123.613 122.820 0.438 0.000 1.883 406 A HA -0.181 4.098 4.320 -0.068 0.000 0.217 406 A C 2.321 180.039 177.584 0.224 0.000 1.186 406 A CA 2.042 54.279 52.037 0.333 0.000 0.624 406 A CB -1.231 17.957 19.000 0.313 0.000 0.822 406 A HN 0.504 nan 8.150 nan 0.000 0.444 407 L N -2.113 119.223 121.223 0.188 0.000 2.179 407 L HA -0.114 4.186 4.340 -0.068 0.000 0.208 407 L C 2.586 179.534 176.870 0.129 0.000 1.096 407 L CA 1.532 56.462 54.840 0.150 0.000 0.779 407 L CB -0.599 41.535 42.059 0.125 0.000 0.922 407 L HN 0.629 nan 8.230 nan 0.000 0.443 408 H N 0.293 119.397 119.070 0.057 0.000 2.357 408 H HA -0.219 4.297 4.556 -0.067 0.000 0.301 408 H C 2.176 177.509 175.328 0.008 0.000 1.082 408 H CA 1.972 58.039 56.048 0.032 0.000 1.342 408 H CB 0.277 30.069 29.762 0.050 0.000 1.389 408 H HN 0.276 nan 8.280 nan 0.000 0.511 409 E N 0.459 120.682 120.200 0.039 0.000 2.038 409 E HA -0.195 4.115 4.350 -0.068 0.000 0.195 409 E C 2.237 178.845 176.600 0.014 0.000 1.000 409 E CA 1.766 58.159 56.400 -0.012 0.000 0.803 409 E CB -0.618 29.088 29.700 0.009 0.000 0.750 409 E HN 0.519 nan 8.360 nan 0.000 0.448 410 A N -0.361 122.497 122.820 0.062 0.000 1.930 410 A HA -0.124 4.155 4.320 -0.068 0.000 0.217 410 A C 2.472 180.082 177.584 0.044 0.000 1.175 410 A CA 1.969 54.053 52.037 0.079 0.000 0.627 410 A CB -1.004 18.068 19.000 0.121 0.000 0.815 410 A HN 0.404 nan 8.150 nan 0.000 0.443 411 T N 0.248 114.803 114.554 0.002 0.000 2.737 411 T HA -0.127 4.183 4.350 -0.068 0.000 0.265 411 T C 1.857 176.527 174.700 -0.050 0.000 1.038 411 T CA 1.460 63.545 62.100 -0.025 0.000 1.144 411 T CB -0.424 68.407 68.868 -0.061 0.000 0.866 411 T HN 0.346 nan 8.240 nan 0.000 0.434 412 L N 1.512 122.658 121.223 -0.128 0.000 1.971 412 L HA -0.093 4.206 4.340 -0.068 0.000 0.215 412 L C 2.420 179.284 176.870 -0.009 0.000 1.072 412 L CA 1.791 56.573 54.840 -0.097 0.000 0.758 412 L CB -0.926 41.044 42.059 -0.149 0.000 0.889 412 L HN 0.089 nan 8.230 nan 0.000 0.433 413 V N -0.673 119.243 119.914 0.004 0.000 2.307 413 V HA -0.228 3.851 4.120 -0.068 0.000 0.245 413 V C 2.488 178.632 176.094 0.083 0.000 1.045 413 V CA 1.605 63.924 62.300 0.032 0.000 1.024 413 V CB -0.696 31.142 31.823 0.026 0.000 0.651 413 V HN 0.517 nan 8.190 nan 0.000 0.449 414 L N 1.401 122.679 121.223 0.092 0.000 2.083 414 L HA -0.028 4.271 4.340 -0.068 0.000 0.209 414 L C 2.316 179.277 176.870 0.151 0.000 1.083 414 L CA 2.351 57.268 54.840 0.127 0.000 0.752 414 L CB -1.351 40.777 42.059 0.114 0.000 0.899 414 L HN 0.281 nan 8.230 nan 0.000 0.433 415 G N -0.802 108.065 108.800 0.113 0.000 2.421 415 G HA2 -0.306 3.614 3.960 -0.068 0.000 0.216 415 G HA3 -0.306 3.614 3.960 -0.068 0.000 0.216 415 G C 1.567 176.558 174.900 0.151 0.000 1.171 415 G CA 1.096 46.265 45.100 0.115 0.000 0.775 415 G HN 0.407 nan 8.290 nan 0.000 0.543 416 M N -0.311 119.387 119.600 0.163 0.000 2.117 416 M HA 0.033 4.472 4.480 -0.068 0.000 0.262 416 M C 2.747 179.274 176.300 0.379 0.000 1.065 416 M CA 1.293 56.743 55.300 0.250 0.000 1.114 416 M CB -0.314 32.398 32.600 0.187 0.000 1.361 416 M HN 0.211 nan 8.290 nan 0.000 0.408 417 M N 0.047 119.876 119.600 0.383 0.000 2.082 417 M HA -0.241 4.198 4.480 -0.068 0.000 0.258 417 M C 1.996 178.732 176.300 0.726 0.000 1.069 417 M CA 1.739 57.429 55.300 0.650 0.000 1.102 417 M CB -0.463 32.466 32.600 0.548 0.000 1.336 417 M HN 0.260 nan 8.290 nan 0.000 0.404 418 L N -0.490 121.016 121.223 0.471 0.000 2.217 418 L HA -0.150 4.149 4.340 -0.068 0.000 0.211 418 L C 2.491 179.494 176.870 0.222 0.000 1.107 418 L CA 0.874 55.951 54.840 0.395 0.000 0.783 418 L CB -0.600 41.623 42.059 0.272 0.000 0.919 418 L HN 0.323 nan 8.230 nan 0.000 0.442 419 K N -0.642 119.831 120.400 0.121 0.000 2.103 419 K HA -0.144 4.135 4.320 -0.068 0.000 0.204 419 K C 1.867 178.303 176.600 -0.273 0.000 1.052 419 K CA 1.131 57.353 56.287 -0.109 0.000 0.945 419 K CB 0.077 32.439 32.500 -0.229 0.000 0.722 419 K HN 0.396 nan 8.250 nan 0.000 0.443 420 H N -1.550 117.475 119.070 -0.075 0.000 2.595 420 H HA 0.155 4.671 4.556 -0.068 0.000 0.265 420 H C -0.305 174.571 175.328 -0.753 0.000 0.953 420 H CA 0.358 56.136 56.048 -0.449 0.000 1.197 420 H CB 0.467 29.835 29.762 -0.657 0.000 1.438 420 H HN 0.010 nan 8.280 nan 0.000 0.531 421 F N 0.533 120.510 119.950 0.046 0.000 2.599 421 F HA 0.282 4.769 4.527 -0.066 0.000 0.311 421 F C -0.035 175.571 175.800 -0.323 0.000 1.076 421 F CA -1.181 56.677 58.000 -0.237 0.000 0.937 421 F CB 1.704 40.337 39.000 -0.613 0.000 1.282 421 F HN -0.228 nan 8.300 nan 0.000 0.460 422 D N 1.291 121.606 120.400 -0.142 0.000 2.193 422 D HA 0.392 4.991 4.640 -0.068 0.000 0.249 422 D C -1.048 175.054 176.300 -0.330 0.000 1.034 422 D CA 0.095 54.031 54.000 -0.106 0.000 0.902 422 D CB 1.702 42.494 40.800 -0.014 0.000 1.182 422 D HN 0.180 nan 8.370 nan 0.000 0.436 423 F N 0.566 120.568 119.950 0.087 0.000 2.508 423 F HA 0.266 4.753 4.527 -0.067 0.000 0.325 423 F C 0.672 176.485 175.800 0.020 0.000 1.090 423 F CA -0.801 57.216 58.000 0.028 0.000 0.945 423 F CB 2.074 41.100 39.000 0.043 0.000 1.156 423 F HN 0.122 nan 8.300 nan 0.000 0.463 424 E N 1.604 121.902 120.200 0.163 0.000 2.234 424 E HA 0.137 4.446 4.350 -0.068 0.000 0.266 424 E C -1.556 175.151 176.600 0.178 0.000 0.877 424 E CA -0.719 55.760 56.400 0.131 0.000 0.758 424 E CB 1.532 31.274 29.700 0.069 0.000 1.170 424 E HN 0.562 nan 8.360 nan 0.000 0.415 425 D N 3.232 123.730 120.400 0.163 0.000 2.608 425 D HA 0.010 4.610 4.640 -0.068 0.000 0.224 425 D C 0.959 177.331 176.300 0.119 0.000 1.123 425 D CA 0.031 54.128 54.000 0.162 0.000 1.030 425 D CB -0.298 40.583 40.800 0.134 0.000 1.093 425 D HN 0.622 nan 8.370 nan 0.000 0.497 426 H N -0.853 118.219 119.070 0.003 0.000 2.521 426 H HA -0.054 4.465 4.556 -0.060 0.000 0.286 426 H C 1.348 176.669 175.328 -0.013 0.000 1.034 426 H CA 1.427 57.466 56.048 -0.015 0.000 1.278 426 H CB 0.063 29.798 29.762 -0.045 0.000 1.386 426 H HN 0.199 nan 8.280 nan 0.000 0.567 427 T N -3.269 110.996 114.554 -0.482 0.000 3.054 427 T HA 0.038 4.347 4.350 -0.068 0.000 0.255 427 T C 0.693 175.335 174.700 -0.096 0.000 1.035 427 T CA 0.010 61.918 62.100 -0.320 0.000 0.941 427 T CB -0.293 68.351 68.868 -0.373 0.000 1.026 427 T HN 0.441 nan 8.240 nan 0.000 0.533 428 N N 1.265 119.947 118.700 -0.029 0.000 2.714 428 N HA -0.231 4.468 4.740 -0.068 0.000 0.253 428 N C -0.535 175.009 175.510 0.056 0.000 1.024 428 N CA 0.159 53.223 53.050 0.023 0.000 0.726 428 N CB -2.355 36.130 38.487 -0.004 0.000 0.908 428 N HN 0.766 nan 8.380 nan 0.000 0.542 429 Y N 0.705 121.008 120.300 0.004 0.000 2.881 429 Y HA 0.028 4.571 4.550 -0.013 0.000 0.335 429 Y C 0.729 176.667 175.900 0.063 0.000 1.263 429 Y CA 0.520 58.651 58.100 0.052 0.000 1.572 429 Y CB 0.382 38.968 38.460 0.209 0.000 1.237 429 Y HN 0.249 nan 8.280 nan 0.000 0.568 430 E N 6.755 126.571 120.200 -0.641 0.000 2.146 430 E HA 0.154 4.463 4.350 -0.068 0.000 0.282 430 E C -1.084 174.886 176.600 -1.050 0.000 0.989 430 E CA -1.132 54.911 56.400 -0.595 0.000 0.799 430 E CB 0.833 30.347 29.700 -0.310 0.000 1.088 430 E HN 0.709 nan 8.360 nan 0.000 0.397 431 L N 5.020 125.806 121.223 -0.729 0.000 2.628 431 L HA -0.017 4.283 4.340 -0.068 0.000 0.274 431 L C -0.521 176.075 176.870 -0.457 0.000 1.209 431 L CA 0.952 55.382 54.840 -0.684 0.000 0.930 431 L CB 0.258 42.014 42.059 -0.506 0.000 1.183 431 L HN 0.378 nan 8.230 nan 0.000 0.492 432 D N 5.717 125.918 120.400 -0.332 0.000 2.542 432 D HA 0.300 4.900 4.640 -0.068 0.000 0.252 432 D C -0.796 175.392 176.300 -0.187 0.000 1.222 432 D CA -0.240 53.639 54.000 -0.203 0.000 0.895 432 D CB 0.716 41.441 40.800 -0.125 0.000 1.207 432 D HN 0.481 nan 8.370 nan 0.000 0.558 433 I N 3.343 123.776 120.570 -0.228 0.000 2.297 433 I HA 0.178 4.308 4.170 -0.068 0.000 0.291 433 I C 0.427 176.458 176.117 -0.145 0.000 1.033 433 I CA -0.806 60.352 61.300 -0.236 0.000 1.253 433 I CB 0.982 38.740 38.000 -0.402 0.000 1.396 433 I HN 0.109 nan 8.210 nan 0.000 0.476 434 K N 6.874 127.207 120.400 -0.111 0.000 2.276 434 K HA 0.261 4.541 4.320 -0.068 0.000 0.283 434 K C -0.542 176.034 176.600 -0.039 0.000 1.044 434 K CA -0.097 56.150 56.287 -0.067 0.000 0.944 434 K CB 0.739 33.204 32.500 -0.059 0.000 1.012 434 K HN 0.451 nan 8.250 nan 0.000 0.472 435 E N 3.262 123.449 120.200 -0.022 0.000 2.158 435 E HA 0.217 4.527 4.350 -0.068 0.000 0.271 435 E C -0.388 176.222 176.600 0.017 0.000 0.911 435 E CA -0.581 55.822 56.400 0.005 0.000 0.767 435 E CB 1.759 31.463 29.700 0.007 0.000 1.120 435 E HN 0.923 nan 8.360 nan 0.000 0.405 436 T N -0.522 114.052 114.554 0.034 0.000 1.672 436 T HA 0.108 4.418 4.350 -0.068 0.000 0.180 436 T C 1.044 175.786 174.700 0.071 0.000 0.699 436 T CA -0.585 61.543 62.100 0.047 0.000 1.153 436 T CB -0.237 68.658 68.868 0.046 0.000 3.217 436 T HN 0.276 nan 8.240 nan 0.000 0.426 437 L N 2.355 123.634 121.223 0.094 0.000 2.217 437 L HA 0.276 4.575 4.340 -0.068 0.000 0.211 437 L C 0.847 177.780 176.870 0.106 0.000 1.107 437 L CA 1.565 56.478 54.840 0.121 0.000 0.783 437 L CB -0.706 41.454 42.059 0.168 0.000 0.919 437 L HN 0.978 nan 8.230 nan 0.000 0.442 438 T N -3.115 111.486 114.554 0.078 0.000 2.858 438 T HA 0.559 4.868 4.350 -0.068 0.000 0.285 438 T C -0.408 174.340 174.700 0.080 0.000 1.052 438 T CA -0.883 61.263 62.100 0.077 0.000 1.009 438 T CB 1.272 70.164 68.868 0.040 0.000 1.241 438 T HN 0.001 nan 8.240 nan 0.000 0.542 439 L N 1.056 122.356 121.223 0.129 0.000 2.331 439 L HA 0.755 5.055 4.340 -0.068 0.000 0.275 439 L C -0.181 176.803 176.870 0.191 0.000 1.022 439 L CA -0.994 53.948 54.840 0.170 0.000 0.812 439 L CB 1.685 43.895 42.059 0.252 0.000 1.257 439 L HN 0.916 nan 8.230 nan 0.000 0.435 440 K N 1.744 122.147 120.400 0.005 0.000 2.568 440 K HA 0.500 4.780 4.320 -0.068 0.000 0.273 440 K C -3.040 173.243 176.600 -0.530 0.000 0.951 440 K CA -1.700 54.386 56.287 -0.336 0.000 0.854 440 K CB 2.401 34.780 32.500 -0.202 0.000 1.424 440 K HN 0.117 nan 8.250 nan 0.000 0.427 441 P HA 0.084 nan 4.420 nan 0.000 0.266 441 P C -0.878 176.279 177.300 -0.238 0.000 1.586 441 P CA 0.044 62.791 63.100 -0.589 0.000 1.088 441 P CB 0.625 31.794 31.700 -0.885 0.000 1.584 442 E N 2.623 122.752 120.200 -0.118 0.000 2.414 442 E HA 0.235 4.544 4.350 -0.068 0.000 0.263 442 E C 1.175 177.809 176.600 0.056 0.000 1.000 442 E CA 0.583 56.959 56.400 -0.040 0.000 0.914 442 E CB -0.247 29.434 29.700 -0.032 0.000 0.948 442 E HN 0.696 nan 8.360 nan 0.000 0.444 443 G N 3.947 112.749 108.800 0.004 0.000 2.179 443 G HA2 -0.318 3.602 3.960 -0.068 0.000 0.260 443 G HA3 -0.318 3.602 3.960 -0.068 0.000 0.260 443 G C -0.067 174.749 174.900 -0.141 0.000 0.977 443 G CA 0.128 45.243 45.100 0.025 0.000 0.641 443 G HN 0.556 nan 8.290 nan 0.000 0.533 444 F N 2.400 121.988 119.950 -0.605 0.000 2.541 444 F HA 0.509 4.995 4.527 -0.068 0.000 0.378 444 F C 0.579 176.083 175.800 -0.494 0.000 1.068 444 F CA -0.742 56.597 58.000 -1.100 0.000 1.199 444 F CB 0.785 39.189 39.000 -0.993 0.000 1.091 444 F HN 0.597 nan 8.300 nan 0.000 0.555 445 V N 5.711 125.204 119.914 -0.701 0.000 2.962 445 V HA 0.925 5.004 4.120 -0.068 0.000 0.313 445 V C -0.818 175.000 176.094 -0.461 0.000 1.099 445 V CA -0.536 61.473 62.300 -0.485 0.000 0.971 445 V CB 1.067 32.788 31.823 -0.171 0.000 1.028 445 V HN 0.985 nan 8.190 nan 0.000 0.430 446 V N -0.403 119.344 119.914 -0.279 0.000 3.206 446 V HA 0.718 4.798 4.120 -0.068 0.000 0.305 446 V C -0.920 175.047 176.094 -0.213 0.000 1.257 446 V CA -1.019 61.216 62.300 -0.109 0.000 1.057 446 V CB 2.166 33.864 31.823 -0.209 0.000 1.075 446 V HN 1.024 nan 8.190 nan 0.000 0.443 447 K N 1.206 121.467 120.400 -0.231 0.000 2.182 447 K HA 0.860 5.139 4.320 -0.068 0.000 0.262 447 K C -0.578 175.864 176.600 -0.263 0.000 0.957 447 K CA -0.314 55.766 56.287 -0.345 0.000 0.842 447 K CB 2.081 34.341 32.500 -0.399 0.000 1.099 447 K HN 1.172 nan 8.250 nan 0.000 0.438 448 A N 1.788 124.377 122.820 -0.385 0.000 2.318 448 A HA 0.616 4.895 4.320 -0.068 0.000 0.317 448 A C -0.673 176.778 177.584 -0.221 0.000 1.159 448 A CA -0.789 50.953 52.037 -0.492 0.000 0.799 448 A CB 1.017 19.472 19.000 -0.908 0.000 1.194 448 A HN 0.663 nan 8.150 nan 0.000 0.479 449 K N 1.310 121.635 120.400 -0.125 0.000 2.265 449 K HA 0.691 4.971 4.320 -0.068 0.000 0.267 449 K C 0.236 176.885 176.600 0.081 0.000 0.994 449 K CA 0.005 56.287 56.287 -0.009 0.000 0.860 449 K CB 1.206 33.684 32.500 -0.038 0.000 1.099 449 K HN 1.375 nan 8.250 nan 0.000 0.448 450 S N 1.239 117.013 115.700 0.124 0.000 2.560 450 S HA 0.083 4.513 4.470 -0.068 0.000 0.284 450 S C 0.554 175.102 174.600 -0.086 0.000 1.327 450 S CA 0.042 58.227 58.200 -0.025 0.000 1.055 450 S CB 0.331 63.522 63.200 -0.016 0.000 0.868 450 S HN 0.600 nan 8.310 nan 0.000 0.506 451 K N 2.336 122.639 120.400 -0.161 0.000 2.417 451 K HA 0.152 4.431 4.320 -0.068 0.000 0.196 451 K C -0.126 176.420 176.600 -0.089 0.000 1.023 451 K CA -0.088 56.135 56.287 -0.107 0.000 1.122 451 K CB -0.071 32.359 32.500 -0.116 0.000 0.850 451 K HN 0.685 nan 8.250 nan 0.000 0.521 452 K N 1.168 121.513 120.400 -0.091 0.000 3.278 452 K HA -0.185 4.094 4.320 -0.068 0.000 0.270 452 K C -0.829 175.750 176.600 -0.036 0.000 0.955 452 K CA 0.427 56.682 56.287 -0.054 0.000 0.723 452 K CB -1.529 30.949 32.500 -0.037 0.000 1.382 452 K HN 0.240 nan 8.250 nan 0.000 0.461 453 I N 1.039 121.599 120.570 -0.017 0.000 2.359 453 I HA 0.223 4.352 4.170 -0.068 0.000 0.294 453 I C -1.876 174.302 176.117 0.101 0.000 0.987 453 I CA -2.675 58.623 61.300 -0.004 0.000 1.225 453 I CB 1.257 39.173 38.000 -0.139 0.000 1.366 453 I HN -0.081 nan 8.210 nan 0.000 0.466 454 P HA -0.027 nan 4.420 nan 0.000 0.259 454 P C -0.846 176.528 177.300 0.122 0.000 1.163 454 P CA 0.388 63.522 63.100 0.056 0.000 0.760 454 P CB 0.371 32.089 31.700 0.030 0.000 0.762 455 L N 0.000 121.246 121.223 0.038 0.000 2.949 455 L HA 0.000 4.299 4.340 -0.068 0.000 0.249 455 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 455 L CB 0.000 41.893 42.059 -0.276 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502